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 1icv_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKXLDASHV VVFCAKTAXD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADXHRKD LHDDAEWXAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 I N 1.131 121.692 120.570 -0.015 0.000 2.439 3 I HA 0.099 4.272 4.170 0.005 0.000 0.251 3 I C 1.899 178.008 176.117 -0.014 0.000 1.139 3 I CA 0.931 62.221 61.300 -0.017 0.000 1.438 3 I CB -0.181 37.809 38.000 -0.016 0.000 1.085 3 I HN 0.235 nan 8.210 nan 0.000 0.427 4 I N -0.128 120.436 120.570 -0.010 0.000 2.394 4 I HA -0.196 3.978 4.170 0.005 0.000 0.251 4 I C 2.549 178.661 176.117 -0.008 0.000 1.136 4 I CA 1.193 62.489 61.300 -0.007 0.000 1.425 4 I CB -0.620 37.377 38.000 -0.005 0.000 1.079 4 I HN 0.091 nan 8.210 nan 0.000 0.425 5 S N -0.289 115.406 115.700 -0.009 0.000 2.368 5 S HA -0.130 4.344 4.470 0.005 0.000 0.225 5 S C 2.204 176.799 174.600 -0.010 0.000 1.030 5 S CA 1.333 59.528 58.200 -0.009 0.000 0.999 5 S CB -0.320 62.874 63.200 -0.009 0.000 0.844 5 S HN 0.263 nan 8.310 nan 0.000 0.459 6 V N 2.019 121.925 119.914 -0.014 0.000 2.343 6 V HA -0.212 3.911 4.120 0.005 0.000 0.247 6 V C 2.618 178.702 176.094 -0.016 0.000 1.051 6 V CA 1.767 64.056 62.300 -0.018 0.000 1.036 6 V CB -1.179 30.627 31.823 -0.028 0.000 0.654 6 V HN 0.545 nan 8.190 nan 0.000 0.451 7 A N -0.552 122.259 122.820 -0.014 0.000 1.969 7 A HA -0.081 4.242 4.320 0.005 0.000 0.218 7 A C 2.172 179.753 177.584 -0.003 0.000 1.169 7 A CA 1.535 53.566 52.037 -0.010 0.000 0.635 7 A CB -0.414 18.581 19.000 -0.008 0.000 0.810 7 A HN 0.524 nan 8.150 nan 0.000 0.445 8 L N -1.531 119.690 121.223 -0.004 0.000 2.270 8 L HA -0.016 4.328 4.340 0.005 0.000 0.210 8 L C 2.224 179.092 176.870 -0.003 0.000 1.104 8 L CA 1.036 55.875 54.840 -0.002 0.000 0.804 8 L CB -0.140 41.916 42.059 -0.004 0.000 0.937 8 L HN 0.286 nan 8.230 nan 0.000 0.450 9 K N -0.603 119.796 120.400 -0.003 0.000 2.352 9 K HA 0.049 4.372 4.320 0.005 0.000 0.194 9 K C 0.990 177.606 176.600 0.026 0.000 1.038 9 K CA -0.256 56.029 56.287 -0.003 0.000 1.023 9 K CB 0.310 32.807 32.500 -0.006 0.000 0.840 9 K HN 0.069 nan 8.250 nan 0.000 0.519 10 R N 2.215 122.731 120.500 0.027 0.000 2.756 10 R HA -0.041 4.303 4.340 0.005 0.000 0.264 10 R C -0.705 175.653 176.300 0.098 0.000 1.026 10 R CA 0.739 56.862 56.100 0.039 0.000 1.121 10 R CB 0.322 30.615 30.300 -0.011 0.000 0.999 10 R HN 0.233 nan 8.270 nan 0.000 0.449 11 H N -0.966 118.047 119.070 -0.095 0.000 3.037 11 H HA 0.171 4.730 4.556 0.005 0.000 0.336 11 H C -1.709 173.551 175.328 -0.114 0.000 1.323 11 H CA -0.740 55.247 56.048 -0.103 0.000 1.159 11 H CB 0.932 30.613 29.762 -0.136 0.000 1.882 11 H HN 0.442 nan 8.280 nan 0.000 0.535 12 S N 1.920 117.504 115.700 -0.193 0.000 2.423 12 S HA 0.142 4.615 4.470 0.005 0.000 0.302 12 S C -0.039 174.350 174.600 -0.353 0.000 1.143 12 S CA -0.187 57.876 58.200 -0.228 0.000 1.080 12 S CB -0.260 62.905 63.200 -0.059 0.000 1.081 12 S HN 0.524 nan 8.310 nan 0.000 0.522 13 T N 4.727 118.940 114.554 -0.568 0.000 2.902 13 T HA 0.055 4.408 4.350 0.005 0.000 0.301 13 T C 1.248 175.717 174.700 -0.385 0.000 1.012 13 T CA -0.093 61.648 62.100 -0.598 0.000 1.151 13 T CB 0.365 68.678 68.868 -0.926 0.000 0.946 13 T HN 0.378 nan 8.240 nan 0.000 0.542 14 K N 1.037 121.198 120.400 -0.398 0.000 2.354 14 K HA 0.410 4.733 4.320 0.005 0.000 0.194 14 K C 0.379 176.838 176.600 -0.235 0.000 1.038 14 K CA 0.082 56.164 56.287 -0.341 0.000 1.052 14 K CB 0.809 32.901 32.500 -0.680 0.000 0.861 14 K HN 0.664 nan 8.250 nan 0.000 0.535 15 A N 0.845 123.508 122.820 -0.262 0.000 2.512 15 A HA 0.608 4.931 4.320 0.005 0.000 0.294 15 A C -1.403 176.095 177.584 -0.143 0.000 1.054 15 A CA -0.749 51.239 52.037 -0.081 0.000 0.756 15 A CB 0.537 19.510 19.000 -0.046 0.000 1.293 15 A HN -0.004 nan 8.150 nan 0.000 0.395 16 F N 1.079 121.024 119.950 -0.008 0.000 2.432 16 F HA 0.477 5.007 4.527 0.005 0.000 0.329 16 F C 0.600 176.408 175.800 0.014 0.000 1.076 16 F CA -0.524 57.485 58.000 0.015 0.000 1.018 16 F CB 1.322 40.322 39.000 0.001 0.000 1.201 16 F HN 0.574 nan 8.300 nan 0.000 0.489 17 D N 1.510 122.026 120.400 0.194 0.000 2.365 17 D HA 0.264 4.907 4.640 0.005 0.000 0.237 17 D C 0.853 177.230 176.300 0.128 0.000 1.190 17 D CA -0.005 54.061 54.000 0.110 0.000 0.867 17 D CB 1.518 42.347 40.800 0.049 0.000 1.050 17 D HN 0.644 nan 8.370 nan 0.000 0.491 18 A N 3.192 126.068 122.820 0.094 0.000 2.084 18 A HA -0.188 4.135 4.320 0.005 0.000 0.221 18 A C 1.998 179.611 177.584 0.049 0.000 1.161 18 A CA 1.890 53.965 52.037 0.063 0.000 0.653 18 A CB -0.321 18.702 19.000 0.039 0.000 0.802 18 A HN 0.591 nan 8.150 nan 0.000 0.457 19 S N -1.408 114.320 115.700 0.046 0.000 2.558 19 S HA 0.119 4.592 4.470 0.005 0.000 0.217 19 S C 0.517 175.143 174.600 0.044 0.000 0.975 19 S CA -0.122 58.097 58.200 0.032 0.000 0.912 19 S CB 0.086 63.294 63.200 0.014 0.000 0.776 19 S HN 0.261 nan 8.310 nan 0.000 0.526 20 K N 2.604 123.053 120.400 0.081 0.000 2.253 20 K HA 0.467 4.790 4.320 0.005 0.000 0.277 20 K C -0.357 176.373 176.600 0.217 0.000 1.053 20 K CA -0.167 56.198 56.287 0.129 0.000 0.892 20 K CB 1.085 33.675 32.500 0.151 0.000 1.102 20 K HN 0.193 nan 8.250 nan 0.000 0.469 21 K N 1.889 122.395 120.400 0.178 0.000 2.258 21 K HA 0.441 4.765 4.320 0.005 0.000 0.236 21 K C 0.143 176.862 176.600 0.198 0.000 1.008 21 K CA -1.275 55.118 56.287 0.177 0.000 0.869 21 K CB 1.124 33.693 32.500 0.116 0.000 1.171 21 K HN 0.185 nan 8.250 nan 0.000 0.447 22 L N 1.148 122.471 121.223 0.167 0.000 2.417 22 L HA 0.163 4.506 4.340 0.005 0.000 0.268 22 L C 0.972 177.878 176.870 0.061 0.000 1.158 22 L CA 0.282 55.158 54.840 0.059 0.000 0.819 22 L CB 0.370 42.335 42.059 -0.156 0.000 1.112 22 L HN 0.758 nan 8.230 nan 0.000 0.458 23 T N -0.097 114.475 114.554 0.030 0.000 2.899 23 T HA 0.238 4.591 4.350 0.005 0.000 0.295 23 T C -1.680 173.019 174.700 -0.003 0.000 1.033 23 T CA -1.416 60.695 62.100 0.019 0.000 1.084 23 T CB 0.774 69.647 68.868 0.008 0.000 0.979 23 T HN 0.539 nan 8.240 nan 0.000 0.532 24 P HA -0.172 nan 4.420 nan 0.000 0.218 24 P C 1.235 178.520 177.300 -0.026 0.000 1.146 24 P CA 1.198 64.297 63.100 -0.002 0.000 0.813 24 P CB 0.209 31.912 31.700 0.005 0.000 0.778 25 E N 0.266 120.449 120.200 -0.029 0.000 2.028 25 E HA -0.203 4.150 4.350 0.005 0.000 0.191 25 E C 2.250 178.812 176.600 -0.064 0.000 0.988 25 E CA 1.006 57.383 56.400 -0.040 0.000 0.799 25 E CB -0.247 29.433 29.700 -0.033 0.000 0.755 25 E HN 0.248 nan 8.360 nan 0.000 0.447 26 Q N 0.048 119.804 119.800 -0.073 0.000 2.096 26 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 26 Q C 2.208 178.110 176.000 -0.164 0.000 0.982 26 Q CA 1.499 57.236 55.803 -0.111 0.000 0.850 26 Q CB -0.244 28.430 28.738 -0.107 0.000 0.901 26 Q HN 0.328 nan 8.270 nan 0.000 0.422 27 A N 0.944 123.649 122.820 -0.192 0.000 1.940 27 A HA -0.265 4.058 4.320 0.005 0.000 0.219 27 A C 1.956 179.452 177.584 -0.148 0.000 1.176 27 A CA 1.813 53.691 52.037 -0.265 0.000 0.631 27 A CB -0.417 18.482 19.000 -0.168 0.000 0.814 27 A HN 0.298 nan 8.150 nan 0.000 0.446 28 E N -0.079 120.065 120.200 -0.093 0.000 2.072 28 E HA -0.142 4.211 4.350 0.005 0.000 0.190 28 E C 2.144 178.702 176.600 -0.070 0.000 0.982 28 E CA 1.506 57.867 56.400 -0.065 0.000 0.803 28 E CB -0.315 29.359 29.700 -0.044 0.000 0.755 28 E HN 0.714 nan 8.360 nan 0.000 0.453 29 Q N 0.028 119.779 119.800 -0.081 0.000 2.124 29 Q HA -0.127 4.217 4.340 0.005 0.000 0.202 29 Q C 2.430 178.384 176.000 -0.076 0.000 0.977 29 Q CA 1.849 57.604 55.803 -0.080 0.000 0.850 29 Q CB -0.440 28.242 28.738 -0.092 0.000 0.901 29 Q HN 0.580 nan 8.270 nan 0.000 0.429 30 I N -1.565 118.953 120.570 -0.087 0.000 2.394 30 I HA -0.215 3.958 4.170 0.005 0.000 0.251 30 I C 1.757 177.867 176.117 -0.012 0.000 1.136 30 I CA 1.320 62.621 61.300 0.001 0.000 1.425 30 I CB -0.292 37.732 38.000 0.040 0.000 1.079 30 I HN -0.019 nan 8.210 nan 0.000 0.425 31 K N 1.046 121.385 120.400 -0.100 0.000 2.097 31 K HA -0.070 4.253 4.320 0.005 0.000 0.205 31 K C 2.140 178.664 176.600 -0.127 0.000 1.050 31 K CA 1.934 58.118 56.287 -0.171 0.000 0.938 31 K CB -0.322 32.102 32.500 -0.126 0.000 0.718 31 K HN 0.380 nan 8.250 nan 0.000 0.442 32 T N 1.905 116.439 114.554 -0.032 0.000 2.777 32 T HA -0.106 4.247 4.350 0.005 0.000 0.266 32 T C 1.703 176.464 174.700 0.102 0.000 1.040 32 T CA 0.783 62.931 62.100 0.081 0.000 1.141 32 T CB -0.128 68.755 68.868 0.024 0.000 0.868 32 T HN -0.005 nan 8.240 nan 0.000 0.444 33 L N 0.794 122.028 121.223 0.018 0.000 2.012 33 L HA -0.017 4.326 4.340 0.005 0.000 0.210 33 L C 2.159 179.009 176.870 -0.034 0.000 1.073 33 L CA 1.403 56.266 54.840 0.039 0.000 0.748 33 L CB -1.118 40.983 42.059 0.069 0.000 0.891 33 L HN 0.185 nan 8.230 nan 0.000 0.431 34 L N -0.755 120.319 121.223 -0.248 0.000 1.989 34 L HA -0.256 4.087 4.340 0.005 0.000 0.211 34 L C 2.656 179.149 176.870 -0.629 0.000 1.071 34 L CA 1.963 56.323 54.840 -0.799 0.000 0.749 34 L CB -1.272 39.889 42.059 -1.496 0.000 0.890 34 L HN 0.508 nan 8.230 nan 0.000 0.431 35 Q N -1.340 118.265 119.800 -0.325 0.000 2.050 35 Q HA -0.245 4.099 4.340 0.005 0.000 0.202 35 Q C 1.594 177.552 176.000 -0.069 0.000 0.980 35 Q CA 1.849 57.582 55.803 -0.116 0.000 0.840 35 Q CB -0.289 28.372 28.738 -0.129 0.000 0.898 35 Q HN 0.528 nan 8.270 nan 0.000 0.424 36 Y N 0.895 121.213 120.300 0.029 0.000 2.470 36 Y HA 0.204 4.757 4.550 0.004 0.000 0.302 36 Y C 0.676 176.642 175.900 0.110 0.000 1.194 36 Y CA 0.008 58.157 58.100 0.083 0.000 1.271 36 Y CB 0.269 38.752 38.460 0.037 0.000 1.092 36 Y HN 0.027 nan 8.280 nan 0.000 0.513 37 S N 2.485 118.300 115.700 0.192 0.000 2.572 37 S HA 0.163 4.636 4.470 0.005 0.000 0.279 37 S C -2.049 172.766 174.600 0.359 0.000 1.341 37 S CA -1.356 56.960 58.200 0.193 0.000 1.043 37 S CB 0.436 63.646 63.200 0.018 0.000 0.887 37 S HN 0.108 nan 8.310 nan 0.000 0.516 38 P HA 0.386 nan 4.420 nan 0.000 0.278 38 P C -1.232 176.260 177.300 0.320 0.000 1.266 38 P CA -0.494 62.764 63.100 0.262 0.000 0.807 38 P CB 1.124 32.925 31.700 0.168 0.000 1.094 39 S N -1.678 114.127 115.700 0.175 0.000 2.567 39 S HA 0.297 4.770 4.470 0.005 0.000 0.270 39 S C -0.561 174.035 174.600 -0.006 0.000 1.152 39 S CA -0.848 57.385 58.200 0.053 0.000 0.835 39 S CB 0.745 63.833 63.200 -0.186 0.000 1.115 39 S HN 0.427 nan 8.310 nan 0.000 0.459 40 S N 1.977 117.649 115.700 -0.046 0.000 2.544 40 S HA 0.348 4.822 4.470 0.005 0.000 0.290 40 S C 1.338 175.997 174.600 0.097 0.000 1.276 40 S CA 1.165 59.402 58.200 0.061 0.000 1.075 40 S CB -1.100 62.221 63.200 0.202 0.000 0.849 40 S HN 2.457 nan 8.310 nan 0.000 0.494 41 T N 1.969 116.600 114.554 0.129 0.000 6.500 41 T HA -0.321 4.032 4.350 0.005 0.000 0.302 41 T C 0.382 175.147 174.700 0.107 0.000 1.706 41 T CA 1.614 63.810 62.100 0.160 0.000 2.745 41 T CB -2.715 66.327 68.868 0.289 0.000 2.168 41 T HN 1.330 nan 8.240 nan 0.000 1.110 42 N N -0.299 118.429 118.700 0.046 0.000 2.741 42 N HA -0.245 4.498 4.740 0.005 0.000 0.250 42 N C 1.157 176.634 175.510 -0.055 0.000 1.115 42 N CA 2.234 55.287 53.050 0.005 0.000 0.724 42 N CB -1.536 36.973 38.487 0.036 0.000 1.090 42 N HN 1.280 nan 8.380 nan 0.000 0.558 43 S N -0.478 115.167 115.700 -0.092 0.000 2.383 43 S HA -0.249 4.225 4.470 0.005 0.000 0.229 43 S C 0.794 175.277 174.600 -0.194 0.000 1.030 43 S CA 1.573 59.715 58.200 -0.097 0.000 1.002 43 S CB -0.394 62.673 63.200 -0.222 0.000 0.829 43 S HN 0.562 nan 8.310 nan 0.000 0.467 44 Q N 1.085 120.498 119.800 -0.645 0.000 2.435 44 Q HA -0.112 4.231 4.340 0.005 0.000 0.312 44 Q C -2.239 173.154 176.000 -1.012 0.000 1.333 44 Q CA 0.523 55.488 55.803 -1.396 0.000 0.883 44 Q CB -1.797 26.588 28.738 -0.589 0.000 1.170 44 Q HN 0.624 nan 8.270 nan 0.000 0.443 45 P HA 0.008 nan 4.420 nan 0.000 0.225 45 P C -0.913 176.186 177.300 -0.334 0.000 1.768 45 P CA 0.418 63.169 63.100 -0.580 0.000 0.943 45 P CB -0.774 30.617 31.700 -0.516 0.000 1.936 46 W N -0.239 120.993 121.300 -0.114 0.000 3.047 46 W HA 0.706 5.369 4.660 0.006 0.000 0.341 46 W C -1.689 174.579 176.519 -0.419 0.000 1.225 46 W CA -1.470 55.714 57.345 -0.268 0.000 1.150 46 W CB 0.231 29.433 29.460 -0.430 0.000 1.470 46 W HN 0.027 nan 8.180 nan 0.000 0.578 47 H N -0.167 118.570 119.070 -0.556 0.000 2.974 47 H HA 0.673 5.232 4.556 0.005 0.000 0.366 47 H C -1.895 172.854 175.328 -0.965 0.000 1.155 47 H CA -1.154 54.404 56.048 -0.816 0.000 1.186 47 H CB 1.551 30.598 29.762 -1.192 0.000 1.799 47 H HN 0.313 nan 8.280 nan 0.000 0.541 48 F N 3.725 123.221 119.950 -0.758 0.000 2.563 48 F HA 0.517 5.047 4.527 0.005 0.000 0.316 48 F C -0.489 174.952 175.800 -0.598 0.000 1.076 48 F CA -0.843 56.754 58.000 -0.672 0.000 0.921 48 F CB 1.554 40.094 39.000 -0.768 0.000 1.209 48 F HN 0.262 nan 8.300 nan 0.000 0.462 49 I N 3.075 123.446 120.570 -0.331 0.000 2.389 49 I HA 0.416 4.590 4.170 0.005 0.000 0.288 49 I C -1.094 174.817 176.117 -0.342 0.000 0.999 49 I CA -0.897 60.187 61.300 -0.360 0.000 1.129 49 I CB 1.779 39.446 38.000 -0.555 0.000 1.288 49 I HN 0.251 nan 8.210 nan 0.000 0.444 50 V N 6.132 125.890 119.914 -0.261 0.000 2.293 50 V HA 0.483 4.607 4.120 0.005 0.000 0.275 50 V C 0.455 176.460 176.094 -0.150 0.000 1.021 50 V CA -0.558 61.619 62.300 -0.205 0.000 0.815 50 V CB 1.193 32.923 31.823 -0.156 0.000 1.025 50 V HN 0.803 nan 8.190 nan 0.000 0.448 51 A N 3.643 126.364 122.820 -0.165 0.000 2.276 51 A HA 0.651 4.974 4.320 0.005 0.000 0.300 51 A C 0.877 178.338 177.584 -0.206 0.000 1.235 51 A CA 0.144 52.097 52.037 -0.141 0.000 0.867 51 A CB 0.734 19.666 19.000 -0.113 0.000 1.137 51 A HN 1.008 nan 8.150 nan 0.000 0.527 52 S N 0.683 116.236 115.700 -0.246 0.000 2.687 52 S HA 0.157 4.631 4.470 0.005 0.000 0.247 52 S C 0.691 175.124 174.600 -0.279 0.000 1.050 52 S CA 0.490 58.416 58.200 -0.456 0.000 1.063 52 S CB -0.414 62.391 63.200 -0.658 0.000 1.039 52 S HN 1.105 nan 8.310 nan 0.000 0.580 53 T N -0.282 114.177 114.554 -0.157 0.000 2.944 53 T HA 0.521 4.874 4.350 0.005 0.000 0.284 53 T C 0.709 175.362 174.700 -0.078 0.000 1.010 53 T CA -0.587 61.453 62.100 -0.100 0.000 1.025 53 T CB 1.388 70.221 68.868 -0.059 0.000 1.079 53 T HN -0.141 nan 8.240 nan 0.000 0.516 54 E N 1.005 121.170 120.200 -0.058 0.000 2.077 54 E HA -0.142 4.211 4.350 0.005 0.000 0.193 54 E C 2.176 178.758 176.600 -0.030 0.000 0.989 54 E CA 1.431 57.805 56.400 -0.044 0.000 0.800 54 E CB -0.119 29.562 29.700 -0.032 0.000 0.746 54 E HN 0.861 nan 8.360 nan 0.000 0.452 55 E N 0.286 120.471 120.200 -0.024 0.000 2.072 55 E HA -0.111 4.242 4.350 0.005 0.000 0.191 55 E C 2.248 178.847 176.600 -0.001 0.000 0.985 55 E CA 1.249 57.640 56.400 -0.015 0.000 0.801 55 E CB -0.942 28.750 29.700 -0.015 0.000 0.750 55 E HN 0.264 nan 8.360 nan 0.000 0.452 56 G N 1.589 110.392 108.800 0.004 0.000 2.418 56 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 56 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 56 G C 1.706 176.639 174.900 0.056 0.000 1.158 56 G CA 0.902 46.032 45.100 0.050 0.000 0.771 56 G HN 0.252 nan 8.290 nan 0.000 0.545 57 K N 0.455 120.849 120.400 -0.010 0.000 2.097 57 K HA 0.145 4.468 4.320 0.005 0.000 0.205 57 K C 2.885 179.484 176.600 -0.002 0.000 1.050 57 K CA 0.858 57.128 56.287 -0.029 0.000 0.938 57 K CB -0.163 32.292 32.500 -0.076 0.000 0.718 57 K HN 0.257 nan 8.250 nan 0.000 0.442 58 A N 1.473 124.293 122.820 -0.001 0.000 1.902 58 A HA -0.195 4.128 4.320 0.005 0.000 0.217 58 A C 1.992 179.586 177.584 0.017 0.000 1.181 58 A CA 1.390 53.429 52.037 0.003 0.000 0.623 58 A CB -0.369 18.627 19.000 -0.006 0.000 0.818 58 A HN 0.203 nan 8.150 nan 0.000 0.443 59 R N -0.693 119.822 120.500 0.024 0.000 2.070 59 R HA -0.099 4.244 4.340 0.005 0.000 0.233 59 R C 2.057 178.419 176.300 0.104 0.000 1.137 59 R CA 1.559 57.659 56.100 0.000 0.000 0.945 59 R CB -0.735 29.505 30.300 -0.100 0.000 0.845 59 R HN 0.377 nan 8.270 nan 0.000 0.430 60 V N 1.264 121.297 119.914 0.198 0.000 2.287 60 V HA -0.262 3.861 4.120 0.005 0.000 0.248 60 V C 2.410 178.548 176.094 0.073 0.000 1.053 60 V CA 2.011 64.411 62.300 0.168 0.000 1.027 60 V CB -0.802 31.040 31.823 0.032 0.000 0.646 60 V HN 0.453 nan 8.190 nan 0.000 0.447 61 A N -0.493 122.351 122.820 0.040 0.000 2.131 61 A HA -0.237 4.086 4.320 0.005 0.000 0.220 61 A C 2.179 179.805 177.584 0.071 0.000 1.158 61 A CA 1.712 53.772 52.037 0.038 0.000 0.665 61 A CB -0.513 18.498 19.000 0.019 0.000 0.795 61 A HN 0.604 nan 8.150 nan 0.000 0.460 62 K N 0.434 120.877 120.400 0.071 0.000 2.280 62 K HA -0.117 4.206 4.320 0.005 0.000 0.202 62 K C 2.126 178.797 176.600 0.118 0.000 1.047 62 K CA 1.404 57.736 56.287 0.075 0.000 0.942 62 K CB -0.158 32.370 32.500 0.047 0.000 0.739 62 K HN 0.672 nan 8.250 nan 0.000 0.457 63 S N 0.420 116.209 115.700 0.148 0.000 2.515 63 S HA 0.023 4.497 4.470 0.005 0.000 0.231 63 S C 1.224 175.983 174.600 0.266 0.000 0.987 63 S CA 0.349 58.682 58.200 0.223 0.000 0.936 63 S CB 0.080 63.453 63.200 0.288 0.000 0.766 63 S HN 0.184 nan 8.310 nan 0.000 0.528 64 A N 1.152 124.100 122.820 0.213 0.000 3.126 64 A HA 0.811 5.134 4.320 0.005 0.000 0.268 64 A C 0.490 178.211 177.584 0.229 0.000 1.605 64 A CA -0.138 52.051 52.037 0.253 0.000 1.305 64 A CB -0.877 18.231 19.000 0.180 0.000 1.160 64 A HN 0.768 nan 8.150 nan 0.000 0.609 65 A N -0.280 122.687 122.820 0.245 0.000 2.470 65 A HA 0.939 5.262 4.320 0.005 0.000 0.271 65 A C 1.135 178.785 177.584 0.110 0.000 1.269 65 A CA 0.053 52.183 52.037 0.156 0.000 0.828 65 A CB -0.175 18.896 19.000 0.118 0.000 1.374 65 A HN 2.230 nan 8.150 nan 0.000 0.454 66 G N 0.387 109.211 108.800 0.041 0.000 2.651 66 G HA2 -0.355 3.608 3.960 0.005 0.000 0.315 66 G HA3 -0.355 3.608 3.960 0.005 0.000 0.315 66 G C 0.643 175.472 174.900 -0.119 0.000 1.258 66 G CA 0.765 45.841 45.100 -0.040 0.000 1.002 66 G HN 0.874 nan 8.290 nan 0.000 0.551 67 N N 0.352 118.853 118.700 -0.331 0.000 2.573 67 N HA 0.011 4.754 4.740 0.005 0.000 0.187 67 N C 1.296 176.550 175.510 -0.427 0.000 1.107 67 N CA 1.325 54.112 53.050 -0.439 0.000 0.918 67 N CB -0.116 38.001 38.487 -0.618 0.000 0.966 67 N HN 0.573 nan 8.380 nan 0.000 0.448 68 Y N -1.160 119.207 120.300 0.111 0.000 2.507 68 Y HA 0.205 4.758 4.550 0.006 0.000 0.254 68 Y C 1.828 177.833 175.900 0.176 0.000 1.171 68 Y CA -0.610 57.583 58.100 0.153 0.000 1.238 68 Y CB -0.416 38.136 38.460 0.154 0.000 1.148 68 Y HN -0.210 nan 8.280 nan 0.000 0.525 69 V N 0.167 120.224 119.914 0.240 0.000 2.527 69 V HA -0.333 3.790 4.120 0.005 0.000 0.255 69 V C 1.946 178.206 176.094 0.277 0.000 1.081 69 V CA 1.932 64.362 62.300 0.217 0.000 1.092 69 V CB -0.604 31.315 31.823 0.160 0.000 0.673 69 V HN 0.427 nan 8.190 nan 0.000 0.470 70 F N 1.221 121.253 119.950 0.136 0.000 2.641 70 F HA 0.038 4.568 4.527 0.005 0.000 0.298 70 F C 1.832 177.726 175.800 0.156 0.000 1.146 70 F CA 1.156 59.238 58.000 0.137 0.000 1.464 70 F CB -0.253 38.827 39.000 0.134 0.000 1.101 70 F HN 0.347 nan 8.300 nan 0.000 0.585 71 N N -0.343 118.458 118.700 0.168 0.000 2.205 71 N HA -0.034 4.709 4.740 0.005 0.000 0.201 71 N C 1.737 177.278 175.510 0.051 0.000 1.128 71 N CA 0.172 53.269 53.050 0.077 0.000 0.867 71 N CB -0.015 38.566 38.487 0.157 0.000 0.996 71 N HN 0.448 nan 8.380 nan 0.000 0.503 72 E N 1.326 121.570 120.200 0.073 0.000 2.031 72 E HA -0.135 4.218 4.350 0.005 0.000 0.193 72 E C 1.535 178.142 176.600 0.013 0.000 0.994 72 E CA 0.916 57.349 56.400 0.055 0.000 0.800 72 E CB 0.251 29.998 29.700 0.079 0.000 0.752 72 E HN 0.042 nan 8.360 nan 0.000 0.447 73 R N 1.298 121.799 120.500 0.001 0.000 2.103 73 R HA -0.096 4.248 4.340 0.005 0.000 0.242 73 R C 1.050 177.352 176.300 0.003 0.000 1.142 73 R CA 1.048 57.149 56.100 0.001 0.000 0.960 73 R CB -0.577 29.717 30.300 -0.010 0.000 0.858 73 R HN 0.207 nan 8.270 nan 0.000 0.439 77 D N 0.742 121.100 120.400 -0.070 0.000 2.289 77 D HA 0.268 4.912 4.640 0.005 0.000 0.207 77 D C 1.101 177.345 176.300 -0.093 0.000 0.966 77 D CA 0.917 54.899 54.000 -0.030 0.000 0.868 77 D CB 0.322 41.167 40.800 0.075 0.000 0.943 77 D HN 0.320 nan 8.370 nan 0.000 0.514 78 A N 0.359 122.955 122.820 -0.373 0.000 2.366 78 A HA 0.180 4.503 4.320 0.005 0.000 0.250 78 A C 1.661 179.097 177.584 -0.247 0.000 1.099 78 A CA 0.170 51.840 52.037 -0.610 0.000 0.794 78 A CB 0.655 18.904 19.000 -1.252 0.000 1.056 78 A HN 0.057 nan 8.150 nan 0.000 0.499 79 S N -0.800 114.828 115.700 -0.120 0.000 2.362 79 S HA 0.009 4.482 4.470 0.005 0.000 0.221 79 S C 0.385 174.933 174.600 -0.087 0.000 1.032 79 S CA 1.147 59.348 58.200 0.001 0.000 0.973 79 S CB -0.351 62.961 63.200 0.185 0.000 0.849 79 S HN 0.769 nan 8.310 nan 0.000 0.465 80 H N -0.814 118.168 119.070 -0.147 0.000 2.679 80 H HA 0.597 5.156 4.556 0.005 0.000 0.360 80 H C -1.280 173.944 175.328 -0.173 0.000 1.105 80 H CA -0.536 55.432 56.048 -0.134 0.000 1.196 80 H CB 1.824 31.530 29.762 -0.093 0.000 1.636 80 H HN -0.003 nan 8.280 nan 0.000 0.531 81 V N 4.146 124.000 119.914 -0.100 0.000 2.378 81 V HA 0.286 4.410 4.120 0.005 0.000 0.288 81 V C -0.397 175.583 176.094 -0.189 0.000 1.016 81 V CA -0.768 61.439 62.300 -0.155 0.000 0.840 81 V CB 1.556 33.267 31.823 -0.187 0.000 0.994 81 V HN 0.508 nan 8.190 nan 0.000 0.431 82 V N 5.769 125.553 119.914 -0.216 0.000 2.439 82 V HA 0.420 4.543 4.120 0.005 0.000 0.282 82 V C -0.010 175.863 176.094 -0.368 0.000 1.039 82 V CA -0.550 61.518 62.300 -0.386 0.000 0.913 82 V CB 1.845 33.274 31.823 -0.656 0.000 0.983 82 V HN 0.592 nan 8.190 nan 0.000 0.460 83 V N 5.708 125.373 119.914 -0.415 0.000 2.328 83 V HA 0.406 4.529 4.120 0.005 0.000 0.278 83 V C -0.378 175.531 176.094 -0.308 0.000 1.021 83 V CA -0.404 61.698 62.300 -0.330 0.000 0.838 83 V CB 0.889 32.492 31.823 -0.367 0.000 0.999 83 V HN 0.653 nan 8.190 nan 0.000 0.447 84 F N 3.736 123.564 119.950 -0.205 0.000 2.445 84 F HA 0.403 4.933 4.527 0.005 0.000 0.359 84 F C 0.698 176.423 175.800 -0.126 0.000 1.101 84 F CA -0.046 57.869 58.000 -0.143 0.000 1.177 84 F CB 0.638 39.538 39.000 -0.165 0.000 1.110 84 F HN 0.397 nan 8.300 nan 0.000 0.522 85 C N 2.770 122.042 119.300 -0.046 0.000 2.493 85 C HA 0.902 5.365 4.460 0.005 0.000 0.326 85 C C 0.245 175.282 174.990 0.079 0.000 1.200 85 C CA -0.952 58.076 59.018 0.016 0.000 1.739 85 C CB 0.825 28.539 27.740 -0.044 0.000 2.300 85 C HN 0.916 nan 8.230 nan 0.000 0.500 86 A N 2.045 124.948 122.820 0.137 0.000 2.337 86 A HA 0.706 5.029 4.320 0.005 0.000 0.331 86 A C -0.483 177.148 177.584 0.078 0.000 1.137 86 A CA -0.591 51.512 52.037 0.111 0.000 0.807 86 A CB 0.601 19.651 19.000 0.083 0.000 1.250 86 A HN 0.888 nan 8.150 nan 0.000 0.468 87 K N 0.222 120.567 120.400 -0.091 0.000 2.258 87 K HA 0.267 4.590 4.320 0.005 0.000 0.264 87 K C 1.009 177.470 176.600 -0.233 0.000 1.007 87 K CA 0.579 56.653 56.287 -0.354 0.000 0.941 87 K CB 0.593 32.732 32.500 -0.602 0.000 0.966 87 K HN 0.812 nan 8.250 nan 0.000 0.480 88 T N -1.750 112.652 114.554 -0.254 0.000 3.065 88 T HA 0.291 4.644 4.350 0.005 0.000 0.252 88 T C 0.493 175.123 174.700 -0.117 0.000 1.099 88 T CA -0.002 62.015 62.100 -0.138 0.000 1.063 88 T CB 0.265 69.066 68.868 -0.112 0.000 0.948 88 T HN 0.570 nan 8.240 nan 0.000 0.506 92 D N 0.255 120.707 120.400 0.088 0.000 2.178 92 D HA -0.070 4.573 4.640 0.005 0.000 0.201 92 D C 2.094 178.450 176.300 0.094 0.000 0.980 92 D CA 0.896 54.947 54.000 0.085 0.000 0.842 92 D CB 0.200 41.030 40.800 0.050 0.000 0.948 92 D HN 0.241 nan 8.370 nan 0.000 0.472 93 V N 0.593 120.567 119.914 0.100 0.000 2.490 93 V HA -0.188 3.935 4.120 0.005 0.000 0.250 93 V C 2.072 178.237 176.094 0.119 0.000 1.061 93 V CA 1.108 63.463 62.300 0.092 0.000 1.064 93 V CB -0.307 31.572 31.823 0.093 0.000 0.670 93 V HN 0.406 nan 8.190 nan 0.000 0.461 94 W N -0.406 120.892 121.300 -0.002 0.000 2.443 94 W HA -0.070 4.594 4.660 0.005 0.000 0.296 94 W C 2.056 178.578 176.519 0.005 0.000 1.202 94 W CA 0.739 58.080 57.345 -0.006 0.000 1.312 94 W CB -0.049 29.394 29.460 -0.028 0.000 1.120 94 W HN 0.228 nan 8.180 nan 0.000 0.536 95 L N 1.635 122.974 121.223 0.192 0.000 2.083 95 L HA -0.208 4.135 4.340 0.005 0.000 0.209 95 L C 2.496 179.382 176.870 0.027 0.000 1.083 95 L CA 2.067 56.980 54.840 0.122 0.000 0.752 95 L CB -1.447 40.697 42.059 0.141 0.000 0.899 95 L HN -0.043 nan 8.230 nan 0.000 0.433 96 K N -0.925 119.481 120.400 0.011 0.000 2.103 96 K HA -0.178 4.145 4.320 0.005 0.000 0.204 96 K C 2.152 178.714 176.600 -0.065 0.000 1.052 96 K CA 0.914 57.195 56.287 -0.011 0.000 0.945 96 K CB -0.136 32.364 32.500 -0.000 0.000 0.722 96 K HN 0.127 nan 8.250 nan 0.000 0.443 97 L N 0.929 122.062 121.223 -0.150 0.000 2.012 97 L HA -0.166 4.178 4.340 0.005 0.000 0.210 97 L C 1.990 178.711 176.870 -0.248 0.000 1.073 97 L CA 1.433 56.124 54.840 -0.248 0.000 0.748 97 L CB -0.404 41.374 42.059 -0.469 0.000 0.891 97 L HN 0.012 nan 8.230 nan 0.000 0.431 98 V N -1.389 118.355 119.914 -0.283 0.000 2.220 98 V HA -0.300 3.823 4.120 0.005 0.000 0.246 98 V C 2.467 178.538 176.094 -0.039 0.000 1.049 98 V CA 1.858 64.049 62.300 -0.181 0.000 1.003 98 V CB -0.778 30.973 31.823 -0.119 0.000 0.634 98 V HN 0.386 nan 8.190 nan 0.000 0.444 99 V N 0.276 120.211 119.914 0.035 0.000 2.469 99 V HA -0.286 3.838 4.120 0.005 0.000 0.251 99 V C 2.147 178.343 176.094 0.169 0.000 1.064 99 V CA 2.548 64.943 62.300 0.158 0.000 1.066 99 V CB -0.592 31.310 31.823 0.133 0.000 0.667 99 V HN 0.632 nan 8.190 nan 0.000 0.461 100 D N -1.152 119.283 120.400 0.058 0.000 2.183 100 D HA -0.110 4.533 4.640 0.005 0.000 0.203 100 D C 2.245 178.559 176.300 0.024 0.000 0.969 100 D CA 0.791 54.820 54.000 0.049 0.000 0.842 100 D CB -0.139 40.662 40.800 0.000 0.000 0.957 100 D HN 0.407 nan 8.370 nan 0.000 0.484 101 Q N 0.644 120.430 119.800 -0.022 0.000 2.083 101 Q HA -0.085 4.258 4.340 0.005 0.000 0.198 101 Q C 1.946 177.917 176.000 -0.048 0.000 0.969 101 Q CA 0.873 56.648 55.803 -0.047 0.000 0.838 101 Q CB -0.032 28.655 28.738 -0.084 0.000 0.900 101 Q HN 0.484 nan 8.270 nan 0.000 0.436 102 E N 0.473 120.644 120.200 -0.048 0.000 2.118 102 E HA -0.205 4.148 4.350 0.005 0.000 0.195 102 E C 1.590 178.034 176.600 -0.261 0.000 0.992 102 E CA 1.228 57.525 56.400 -0.172 0.000 0.804 102 E CB -0.016 29.564 29.700 -0.199 0.000 0.741 102 E HN 0.302 nan 8.360 nan 0.000 0.458 103 D N 0.438 120.824 120.400 -0.022 0.000 2.097 103 D HA -0.095 4.548 4.640 0.005 0.000 0.197 103 D C 1.897 178.206 176.300 0.016 0.000 0.984 103 D CA 1.483 55.545 54.000 0.102 0.000 0.826 103 D CB -0.093 40.881 40.800 0.290 0.000 0.973 103 D HN 0.111 nan 8.370 nan 0.000 0.460 104 A N 0.232 123.057 122.820 0.007 0.000 1.972 104 A HA -0.146 4.177 4.320 0.005 0.000 0.219 104 A C 1.763 179.333 177.584 -0.024 0.000 1.169 104 A CA 1.621 53.656 52.037 -0.003 0.000 0.635 104 A CB -0.403 18.593 19.000 -0.006 0.000 0.810 104 A HN 0.197 nan 8.150 nan 0.000 0.446 105 D N -1.131 119.236 120.400 -0.055 0.000 2.355 105 D HA 0.192 4.835 4.640 0.005 0.000 0.218 105 D C 1.267 177.520 176.300 -0.077 0.000 1.004 105 D CA 1.123 55.087 54.000 -0.059 0.000 0.880 105 D CB 0.002 40.763 40.800 -0.066 0.000 0.911 105 D HN 0.609 nan 8.370 nan 0.000 0.528 106 G N 1.600 110.343 108.800 -0.096 0.000 2.142 106 G HA2 -0.327 3.636 3.960 0.005 0.000 0.225 106 G HA3 -0.327 3.636 3.960 0.005 0.000 0.225 106 G C 0.945 175.752 174.900 -0.155 0.000 1.015 106 G CA -0.128 44.921 45.100 -0.086 0.000 0.716 106 G HN 0.320 nan 8.290 nan 0.000 0.508 107 R N -1.073 119.216 120.500 -0.353 0.000 2.297 107 R HA 0.298 4.641 4.340 0.005 0.000 0.197 107 R C 0.140 176.153 176.300 -0.477 0.000 0.943 107 R CA 0.391 56.201 56.100 -0.483 0.000 1.038 107 R CB 0.212 30.096 30.300 -0.692 0.000 0.957 107 R HN 0.450 nan 8.270 nan 0.000 0.484 108 F N -0.924 119.035 119.950 0.015 0.000 2.449 108 F HA 0.367 4.895 4.527 0.002 0.000 0.342 108 F C 0.920 176.727 175.800 0.011 0.000 1.127 108 F CA -1.021 56.987 58.000 0.014 0.000 0.975 108 F CB 1.742 40.750 39.000 0.012 0.000 1.146 108 F HN -0.139 nan 8.300 nan 0.000 0.444 109 A N 1.837 124.778 122.820 0.201 0.000 2.123 109 A HA 0.169 4.492 4.320 0.005 0.000 0.214 109 A C 0.813 178.453 177.584 0.095 0.000 1.152 109 A CA 1.161 53.265 52.037 0.111 0.000 0.728 109 A CB -0.297 18.751 19.000 0.080 0.000 0.814 109 A HN 0.715 nan 8.150 nan 0.000 0.464 110 T N -6.003 108.613 114.554 0.105 0.000 2.868 110 T HA 0.487 4.840 4.350 0.005 0.000 0.306 110 T C -2.625 172.086 174.700 0.018 0.000 1.224 110 T CA -0.988 61.143 62.100 0.052 0.000 1.012 110 T CB 1.975 70.860 68.868 0.027 0.000 1.221 110 T HN -0.114 nan 8.240 nan 0.000 0.499 111 P HA -0.094 nan 4.420 nan 0.000 0.220 111 P C 1.141 178.383 177.300 -0.096 0.000 1.148 111 P CA 1.131 64.202 63.100 -0.048 0.000 0.803 111 P CB 0.192 31.877 31.700 -0.025 0.000 0.782 112 E N 0.592 120.751 120.200 -0.068 0.000 2.152 112 E HA -0.060 4.294 4.350 0.005 0.000 0.192 112 E C 2.049 178.582 176.600 -0.113 0.000 0.983 112 E CA 1.102 57.456 56.400 -0.077 0.000 0.818 112 E CB -1.177 28.497 29.700 -0.042 0.000 0.758 112 E HN 0.186 nan 8.360 nan 0.000 0.467 113 A N 2.121 124.876 122.820 -0.108 0.000 1.929 113 A HA -0.148 4.175 4.320 0.005 0.000 0.216 113 A C 2.225 179.557 177.584 -0.420 0.000 1.176 113 A CA 1.656 53.623 52.037 -0.116 0.000 0.628 113 A CB -0.441 18.582 19.000 0.038 0.000 0.816 113 A HN 0.231 nan 8.150 nan 0.000 0.444 114 K N -0.186 119.823 120.400 -0.651 0.000 2.057 114 K HA -0.003 4.320 4.320 0.005 0.000 0.206 114 K C 2.079 178.308 176.600 -0.620 0.000 1.050 114 K CA 1.134 56.671 56.287 -1.250 0.000 0.935 114 K CB -0.310 31.741 32.500 -0.748 0.000 0.715 114 K HN 0.317 nan 8.250 nan 0.000 0.439 115 A N 1.032 123.657 122.820 -0.326 0.000 1.930 115 A HA -0.035 4.288 4.320 0.005 0.000 0.217 115 A C 2.302 179.798 177.584 -0.147 0.000 1.175 115 A CA 1.628 53.555 52.037 -0.183 0.000 0.627 115 A CB -0.688 18.242 19.000 -0.116 0.000 0.815 115 A HN 0.477 nan 8.150 nan 0.000 0.443 116 A N 0.345 123.074 122.820 -0.153 0.000 1.930 116 A HA -0.207 4.117 4.320 0.005 0.000 0.217 116 A C 2.082 179.629 177.584 -0.061 0.000 1.175 116 A CA 1.708 53.693 52.037 -0.087 0.000 0.627 116 A CB -0.659 18.303 19.000 -0.064 0.000 0.815 116 A HN 0.650 nan 8.150 nan 0.000 0.443 117 N N 0.016 118.646 118.700 -0.116 0.000 2.142 117 N HA -0.205 4.538 4.740 0.005 0.000 0.186 117 N C 1.512 177.042 175.510 0.032 0.000 1.023 117 N CA 1.885 54.934 53.050 -0.003 0.000 0.852 117 N CB -0.277 38.222 38.487 0.022 0.000 0.998 117 N HN 0.447 nan 8.380 nan 0.000 0.424 118 D N 0.667 121.041 120.400 -0.044 0.000 2.117 118 D HA -0.138 4.506 4.640 0.005 0.000 0.197 118 D C 2.019 178.343 176.300 0.041 0.000 0.987 118 D CA 1.209 55.214 54.000 0.009 0.000 0.829 118 D CB -0.088 40.690 40.800 -0.036 0.000 0.961 118 D HN 0.225 nan 8.370 nan 0.000 0.460 119 K N -0.741 119.667 120.400 0.014 0.000 2.148 119 K HA -0.041 4.282 4.320 0.005 0.000 0.204 119 K C 2.086 178.725 176.600 0.065 0.000 1.050 119 K CA 1.204 57.508 56.287 0.028 0.000 0.942 119 K CB -0.299 32.197 32.500 -0.006 0.000 0.724 119 K HN 0.218 nan 8.250 nan 0.000 0.446 120 G N 0.897 109.744 108.800 0.078 0.000 2.404 120 G HA2 -0.269 3.694 3.960 0.005 0.000 0.215 120 G HA3 -0.269 3.694 3.960 0.005 0.000 0.215 120 G C 1.507 176.582 174.900 0.292 0.000 1.174 120 G CA 0.676 45.860 45.100 0.140 0.000 0.780 120 G HN 0.281 nan 8.290 nan 0.000 0.537 121 R N 0.235 120.901 120.500 0.277 0.000 2.081 121 R HA -0.042 4.301 4.340 0.005 0.000 0.235 121 R C 2.445 178.909 176.300 0.273 0.000 1.131 121 R CA 1.660 57.961 56.100 0.335 0.000 0.960 121 R CB -0.222 30.229 30.300 0.251 0.000 0.856 121 R HN 0.208 nan 8.270 nan 0.000 0.436 122 K N -0.170 120.331 120.400 0.169 0.000 2.152 122 K HA -0.159 4.165 4.320 0.005 0.000 0.206 122 K C 1.627 178.254 176.600 0.044 0.000 1.048 122 K CA 1.391 57.739 56.287 0.101 0.000 0.933 122 K CB -0.396 32.142 32.500 0.063 0.000 0.721 122 K HN 0.224 nan 8.250 nan 0.000 0.447 123 F N -0.620 119.244 119.950 -0.142 0.000 2.163 123 F HA -0.032 4.501 4.527 0.011 0.000 0.297 123 F C 1.336 176.861 175.800 -0.459 0.000 1.094 123 F CA 1.327 59.119 58.000 -0.346 0.000 1.290 123 F CB -0.128 38.557 39.000 -0.526 0.000 1.017 123 F HN -0.020 nan 8.300 nan 0.000 0.483 124 F N -0.014 120.031 119.950 0.159 0.000 2.367 124 F HA 0.088 4.616 4.527 0.002 0.000 0.298 124 F C 2.481 178.144 175.800 -0.229 0.000 1.094 124 F CA 0.710 58.679 58.000 -0.051 0.000 1.409 124 F CB -0.995 38.058 39.000 0.088 0.000 1.064 124 F HN 0.047 nan 8.300 nan 0.000 0.528 125 A N -0.472 122.387 122.820 0.065 0.000 1.902 125 A HA -0.104 4.219 4.320 0.005 0.000 0.217 125 A C 1.174 178.711 177.584 -0.079 0.000 1.181 125 A CA 1.127 53.200 52.037 0.060 0.000 0.623 125 A CB -0.645 18.467 19.000 0.186 0.000 0.818 125 A HN 0.123 nan 8.150 nan 0.000 0.443 129 R N 1.724 122.162 120.500 -0.104 0.000 2.066 129 R HA 0.160 4.503 4.340 0.005 0.000 0.224 129 R C 1.696 177.758 176.300 -0.397 0.000 1.122 129 R CA 1.217 57.223 56.100 -0.157 0.000 0.974 129 R CB -0.006 30.253 30.300 -0.067 0.000 0.871 129 R HN 0.014 nan 8.270 nan 0.000 0.435 130 K N 0.205 120.387 120.400 -0.363 0.000 2.098 130 K HA 0.008 4.331 4.320 0.005 0.000 0.203 130 K C 1.063 177.366 176.600 -0.495 0.000 1.051 130 K CA 1.408 57.453 56.287 -0.404 0.000 0.957 130 K CB 0.123 32.482 32.500 -0.235 0.000 0.738 130 K HN 0.240 nan 8.250 nan 0.000 0.447 131 D N 0.587 120.761 120.400 -0.377 0.000 2.628 131 D HA -0.027 4.617 4.640 0.005 0.000 0.258 131 D C 1.782 178.030 176.300 -0.087 0.000 1.165 131 D CA 0.611 54.486 54.000 -0.208 0.000 0.991 131 D CB -0.357 40.319 40.800 -0.208 0.000 1.104 131 D HN -0.096 nan 8.370 nan 0.000 0.438 132 L N 0.375 121.518 121.223 -0.133 0.000 2.265 132 L HA -0.052 4.291 4.340 0.005 0.000 0.215 132 L C 0.043 176.975 176.870 0.102 0.000 1.117 132 L CA 0.976 55.804 54.840 -0.019 0.000 0.782 132 L CB -1.405 40.610 42.059 -0.074 0.000 0.914 132 L HN 0.244 nan 8.230 nan 0.000 0.441 133 H N -0.363 118.699 119.070 -0.014 0.000 2.692 133 H HA -0.165 4.394 4.556 0.006 0.000 0.316 133 H C -0.002 175.351 175.328 0.042 0.000 1.176 133 H CA 0.702 56.756 56.048 0.010 0.000 1.142 133 H CB -1.490 28.270 29.762 -0.002 0.000 1.475 133 H HN 0.595 nan 8.280 nan 0.000 0.423 134 D N -0.870 119.611 120.400 0.135 0.000 2.760 134 D HA 0.016 4.659 4.640 0.005 0.000 0.314 134 D C 1.059 177.465 176.300 0.176 0.000 1.464 134 D CA 0.242 54.333 54.000 0.152 0.000 0.797 134 D CB -0.084 40.813 40.800 0.162 0.000 1.149 134 D HN 0.424 nan 8.370 nan 0.000 0.455 135 D N 0.827 121.322 120.400 0.158 0.000 2.219 135 D HA -0.154 4.489 4.640 0.005 0.000 0.205 135 D C 1.658 178.054 176.300 0.160 0.000 0.970 135 D CA 0.999 55.127 54.000 0.214 0.000 0.851 135 D CB -0.183 40.729 40.800 0.186 0.000 0.943 135 D HN 0.245 nan 8.370 nan 0.000 0.488 136 A N 1.061 123.937 122.820 0.094 0.000 1.873 136 A HA -0.203 4.120 4.320 0.005 0.000 0.215 136 A C 2.250 179.867 177.584 0.054 0.000 1.186 136 A CA 1.701 53.766 52.037 0.048 0.000 0.616 136 A CB -0.778 18.244 19.000 0.036 0.000 0.823 136 A HN 0.357 nan 8.150 nan 0.000 0.442 137 E N -1.537 118.712 120.200 0.081 0.000 2.072 137 E HA -0.164 4.190 4.350 0.005 0.000 0.191 137 E C 0.955 177.611 176.600 0.094 0.000 0.985 137 E CA 0.411 56.855 56.400 0.074 0.000 0.801 137 E CB -0.191 29.558 29.700 0.080 0.000 0.750 137 E HN 0.636 nan 8.360 nan 0.000 0.452 141 K N 0.504 120.916 120.400 0.020 0.000 2.057 141 K HA -0.142 4.181 4.320 0.005 0.000 0.207 141 K C 1.915 178.562 176.600 0.080 0.000 1.049 141 K CA 1.613 57.917 56.287 0.030 0.000 0.931 141 K CB -0.106 32.399 32.500 0.007 0.000 0.714 141 K HN 0.458 nan 8.250 nan 0.000 0.440 142 Q N 0.519 120.310 119.800 -0.015 0.000 2.096 142 Q HA -0.126 4.217 4.340 0.005 0.000 0.204 142 Q C 2.313 178.497 176.000 0.307 0.000 0.982 142 Q CA 1.183 57.028 55.803 0.069 0.000 0.850 142 Q CB -0.621 28.039 28.738 -0.130 0.000 0.901 142 Q HN 0.155 nan 8.270 nan 0.000 0.422 143 V N 0.245 120.343 119.914 0.307 0.000 2.343 143 V HA -0.253 3.870 4.120 0.005 0.000 0.247 143 V C 1.985 178.154 176.094 0.125 0.000 1.051 143 V CA 1.597 64.093 62.300 0.327 0.000 1.036 143 V CB -0.751 31.234 31.823 0.270 0.000 0.654 143 V HN 0.230 nan 8.190 nan 0.000 0.451 144 Y N -0.450 119.855 120.300 0.008 0.000 2.274 144 Y HA -0.170 4.383 4.550 0.005 0.000 0.290 144 Y C 2.236 178.101 175.900 -0.057 0.000 1.145 144 Y CA 1.559 59.618 58.100 -0.068 0.000 1.203 144 Y CB -0.270 38.170 38.460 -0.033 0.000 0.984 144 Y HN 0.163 nan 8.280 nan 0.000 0.533 145 L N -0.193 121.129 121.223 0.165 0.000 2.083 145 L HA -0.253 4.090 4.340 0.005 0.000 0.209 145 L C 2.091 179.005 176.870 0.073 0.000 1.083 145 L CA 1.785 56.697 54.840 0.120 0.000 0.752 145 L CB -0.392 41.755 42.059 0.147 0.000 0.899 145 L HN 0.282 nan 8.230 nan 0.000 0.433 146 N N -1.202 117.537 118.700 0.064 0.000 2.142 146 N HA -0.189 4.554 4.740 0.005 0.000 0.186 146 N C 1.770 177.223 175.510 -0.095 0.000 1.023 146 N CA 1.369 54.410 53.050 -0.015 0.000 0.852 146 N CB 0.067 38.478 38.487 -0.126 0.000 0.998 146 N HN 0.168 nan 8.380 nan 0.000 0.424 147 V N 0.378 120.061 119.914 -0.385 0.000 2.392 147 V HA -0.171 3.952 4.120 0.005 0.000 0.249 147 V C 2.330 178.306 176.094 -0.197 0.000 1.059 147 V CA 2.055 63.961 62.300 -0.657 0.000 1.051 147 V CB -1.128 30.146 31.823 -0.915 0.000 0.658 147 V HN 0.549 nan 8.190 nan 0.000 0.455 148 G N -0.170 108.572 108.800 -0.097 0.000 2.402 148 G HA2 -0.305 3.658 3.960 0.005 0.000 0.216 148 G HA3 -0.305 3.658 3.960 0.005 0.000 0.216 148 G C 1.524 176.429 174.900 0.008 0.000 1.162 148 G CA 0.869 45.957 45.100 -0.020 0.000 0.777 148 G HN 0.528 nan 8.290 nan 0.000 0.539 149 N N 0.026 118.745 118.700 0.030 0.000 2.188 149 N HA -0.111 4.633 4.740 0.005 0.000 0.184 149 N C 2.009 177.551 175.510 0.054 0.000 1.018 149 N CA 0.946 54.022 53.050 0.043 0.000 0.858 149 N CB -0.253 38.271 38.487 0.062 0.000 0.989 149 N HN 0.320 nan 8.380 nan 0.000 0.426 150 F N 1.682 121.591 119.950 -0.068 0.000 2.146 150 F HA -0.027 4.503 4.527 0.005 0.000 0.298 150 F C 2.265 178.030 175.800 -0.058 0.000 1.096 150 F CA 0.906 58.876 58.000 -0.050 0.000 1.275 150 F CB -0.149 38.877 39.000 0.044 0.000 1.008 150 F HN -0.028 nan 8.300 nan 0.000 0.480 151 L N -0.425 120.793 121.223 -0.009 0.000 2.046 151 L HA -0.221 4.122 4.340 0.005 0.000 0.208 151 L C 2.377 179.156 176.870 -0.152 0.000 1.077 151 L CA 0.943 55.725 54.840 -0.098 0.000 0.747 151 L CB -0.842 41.200 42.059 -0.029 0.000 0.896 151 L HN 0.274 nan 8.230 nan 0.000 0.432 152 L N 0.155 121.315 121.223 -0.105 0.000 2.056 152 L HA -0.012 4.331 4.340 0.005 0.000 0.207 152 L C 2.367 179.155 176.870 -0.137 0.000 1.078 152 L CA 2.020 56.804 54.840 -0.094 0.000 0.749 152 L CB -1.120 40.907 42.059 -0.053 0.000 0.901 152 L HN 0.118 nan 8.230 nan 0.000 0.433 153 G N -0.847 107.851 108.800 -0.169 0.000 2.459 153 G HA2 -0.244 3.719 3.960 0.005 0.000 0.217 153 G HA3 -0.244 3.719 3.960 0.005 0.000 0.217 153 G C 1.579 176.314 174.900 -0.275 0.000 1.183 153 G CA 1.211 46.191 45.100 -0.200 0.000 0.776 153 G HN 0.309 nan 8.290 nan 0.000 0.552 154 V N 1.602 121.245 119.914 -0.452 0.000 2.332 154 V HA -0.184 3.940 4.120 0.005 0.000 0.248 154 V C 3.337 179.277 176.094 -0.257 0.000 1.055 154 V CA 2.178 64.208 62.300 -0.450 0.000 1.038 154 V CB -0.831 30.599 31.823 -0.656 0.000 0.651 154 V HN 0.508 nan 8.190 nan 0.000 0.450 155 A N -0.270 122.426 122.820 -0.206 0.000 1.930 155 A HA -0.047 4.276 4.320 0.005 0.000 0.217 155 A C 2.321 179.848 177.584 -0.095 0.000 1.175 155 A CA 1.783 53.744 52.037 -0.127 0.000 0.627 155 A CB -0.617 18.323 19.000 -0.099 0.000 0.815 155 A HN 0.595 nan 8.150 nan 0.000 0.443 156 A N -1.262 121.495 122.820 -0.104 0.000 2.168 156 A HA 0.188 4.512 4.320 0.005 0.000 0.215 156 A C 1.650 179.188 177.584 -0.078 0.000 1.152 156 A CA 0.954 52.944 52.037 -0.078 0.000 0.716 156 A CB -0.241 18.713 19.000 -0.076 0.000 0.794 156 A HN 0.352 nan 8.150 nan 0.000 0.465 157 L N -1.477 119.684 121.223 -0.103 0.000 2.558 157 L HA 0.223 4.566 4.340 0.005 0.000 0.225 157 L C 1.721 178.556 176.870 -0.059 0.000 1.128 157 L CA 1.239 56.024 54.840 -0.092 0.000 0.868 157 L CB -0.902 41.078 42.059 -0.132 0.000 1.006 157 L HN 0.649 nan 8.230 nan 0.000 0.454 158 G N -0.405 108.365 108.800 -0.051 0.000 2.132 158 G HA2 -0.235 3.728 3.960 0.005 0.000 0.234 158 G HA3 -0.235 3.728 3.960 0.005 0.000 0.234 158 G C 0.232 175.130 174.900 -0.003 0.000 0.989 158 G CA 0.196 45.293 45.100 -0.005 0.000 0.676 158 G HN 0.282 nan 8.290 nan 0.000 0.522 159 L N 0.471 121.641 121.223 -0.088 0.000 2.344 159 L HA 0.582 4.925 4.340 0.005 0.000 0.272 159 L C -0.047 176.743 176.870 -0.133 0.000 1.035 159 L CA -1.179 53.558 54.840 -0.172 0.000 0.807 159 L CB 1.034 42.960 42.059 -0.222 0.000 1.237 159 L HN -0.035 nan 8.230 nan 0.000 0.442 160 D N 0.919 121.243 120.400 -0.126 0.000 2.253 160 D HA 0.717 5.360 4.640 0.005 0.000 0.249 160 D C -0.438 175.862 176.300 0.001 0.000 1.049 160 D CA 0.063 53.994 54.000 -0.114 0.000 0.929 160 D CB 2.204 42.916 40.800 -0.147 0.000 1.176 160 D HN 0.640 nan 8.370 nan 0.000 0.437 161 A N 0.384 123.175 122.820 -0.047 0.000 2.564 161 A HA 0.607 4.930 4.320 0.005 0.000 0.291 161 A C -1.769 175.853 177.584 0.062 0.000 1.102 161 A CA -0.634 51.486 52.037 0.138 0.000 0.660 161 A CB 1.747 20.780 19.000 0.055 0.000 1.283 161 A HN 0.341 nan 8.150 nan 0.000 0.430 162 V N 1.763 121.768 119.914 0.151 0.000 2.653 162 V HA 0.629 4.752 4.120 0.005 0.000 0.298 162 V C -2.860 173.273 176.094 0.067 0.000 1.097 162 V CA -1.664 60.680 62.300 0.072 0.000 0.908 162 V CB 2.587 34.468 31.823 0.096 0.000 1.024 162 V HN 0.786 nan 8.190 nan 0.000 0.435 163 P HA 0.344 nan 4.420 nan 0.000 0.276 163 P C -1.043 176.276 177.300 0.031 0.000 1.235 163 P CA -0.063 63.041 63.100 0.007 0.000 0.772 163 P CB 0.917 32.602 31.700 -0.025 0.000 0.871 164 I N 3.383 123.971 120.570 0.030 0.000 2.406 164 I HA 0.282 4.455 4.170 0.005 0.000 0.290 164 I C 1.203 177.441 176.117 0.203 0.000 0.999 164 I CA -0.415 60.939 61.300 0.090 0.000 1.124 164 I CB 1.636 39.669 38.000 0.055 0.000 1.289 164 I HN 0.444 nan 8.210 nan 0.000 0.441 165 E N 3.279 123.598 120.200 0.197 0.000 2.434 165 E HA 0.146 4.500 4.350 0.005 0.000 0.207 165 E C 1.199 177.770 176.600 -0.048 0.000 0.929 165 E CA -0.079 56.422 56.400 0.168 0.000 1.001 165 E CB 0.745 30.506 29.700 0.103 0.000 1.016 165 E HN 0.805 nan 8.360 nan 0.000 0.502 166 G N 1.942 110.736 108.800 -0.011 0.000 2.916 166 G HA2 0.343 4.306 3.960 0.005 0.000 0.280 166 G HA3 0.343 4.306 3.960 0.005 0.000 0.280 166 G C -0.518 174.030 174.900 -0.587 0.000 0.758 166 G CA 0.058 44.955 45.100 -0.338 0.000 1.993 166 G HN 0.126 nan 8.290 nan 0.000 0.564 167 F N -0.936 118.341 119.950 -1.121 0.000 2.713 167 F HA 0.519 5.050 4.527 0.005 0.000 0.311 167 F C -1.380 174.151 175.800 -0.448 0.000 1.141 167 F CA -2.034 55.610 58.000 -0.594 0.000 0.939 167 F CB 1.388 40.272 39.000 -0.194 0.000 1.325 167 F HN 0.054 nan 8.300 nan 0.000 0.453 168 D N 1.635 122.054 120.400 0.032 0.000 2.380 168 D HA 0.432 5.075 4.640 0.005 0.000 0.230 168 D C 0.844 177.205 176.300 0.101 0.000 1.154 168 D CA 0.367 54.398 54.000 0.052 0.000 0.859 168 D CB 1.891 42.816 40.800 0.210 0.000 1.045 168 D HN 0.843 nan 8.370 nan 0.000 0.495 169 A N 3.827 126.580 122.820 -0.111 0.000 1.969 169 A HA -0.014 4.309 4.320 0.005 0.000 0.218 169 A C 2.066 179.729 177.584 0.132 0.000 1.169 169 A CA 1.481 53.577 52.037 0.099 0.000 0.635 169 A CB -0.214 18.765 19.000 -0.035 0.000 0.810 169 A HN 0.615 nan 8.150 nan 0.000 0.445 170 A N 0.142 123.009 122.820 0.078 0.000 1.902 170 A HA -0.058 4.265 4.320 0.005 0.000 0.217 170 A C 1.982 179.627 177.584 0.101 0.000 1.181 170 A CA 1.627 53.712 52.037 0.079 0.000 0.623 170 A CB -0.428 18.607 19.000 0.058 0.000 0.818 170 A HN 0.395 nan 8.150 nan 0.000 0.443 171 I N -0.711 119.932 120.570 0.121 0.000 2.163 171 I HA -0.154 4.019 4.170 0.005 0.000 0.240 171 I C 2.410 178.618 176.117 0.152 0.000 1.081 171 I CA 1.017 62.389 61.300 0.122 0.000 1.353 171 I CB -1.375 36.706 38.000 0.134 0.000 1.054 171 I HN 0.321 nan 8.210 nan 0.000 0.407 172 L N 1.344 122.701 121.223 0.223 0.000 2.012 172 L HA -0.230 4.114 4.340 0.005 0.000 0.210 172 L C 2.057 179.095 176.870 0.282 0.000 1.073 172 L CA 1.998 57.002 54.840 0.273 0.000 0.748 172 L CB -0.987 41.260 42.059 0.314 0.000 0.891 172 L HN 0.189 nan 8.230 nan 0.000 0.431 173 D N -0.268 120.263 120.400 0.217 0.000 2.097 173 D HA -0.147 4.496 4.640 0.005 0.000 0.195 173 D C 2.218 178.611 176.300 0.156 0.000 0.989 173 D CA 1.613 55.723 54.000 0.185 0.000 0.827 173 D CB -0.338 40.544 40.800 0.136 0.000 0.966 173 D HN 0.463 nan 8.370 nan 0.000 0.456 174 A N 0.897 123.783 122.820 0.109 0.000 1.908 174 A HA -0.228 4.095 4.320 0.005 0.000 0.218 174 A C 2.115 179.709 177.584 0.017 0.000 1.181 174 A CA 1.987 54.059 52.037 0.059 0.000 0.627 174 A CB -0.626 18.400 19.000 0.043 0.000 0.818 174 A HN 0.158 nan 8.150 nan 0.000 0.445 175 E N -0.905 119.296 120.200 0.000 0.000 2.209 175 E HA -0.153 4.200 4.350 0.005 0.000 0.196 175 E C 0.691 177.027 176.600 -0.441 0.000 0.993 175 E CA 1.342 57.620 56.400 -0.203 0.000 0.819 175 E CB -0.337 29.238 29.700 -0.209 0.000 0.745 175 E HN 0.624 nan 8.360 nan 0.000 0.477 176 F N -1.423 118.534 119.950 0.012 0.000 2.683 176 F HA 0.370 4.901 4.527 0.006 0.000 0.306 176 F C 1.298 177.100 175.800 0.004 0.000 1.102 176 F CA 0.144 58.146 58.000 0.003 0.000 1.244 176 F CB 1.006 40.003 39.000 -0.004 0.000 1.029 176 F HN 0.088 nan 8.300 nan 0.000 0.545 177 G N 1.053 109.923 108.800 0.117 0.000 2.305 177 G HA2 -0.319 3.644 3.960 0.005 0.000 0.287 177 G HA3 -0.319 3.644 3.960 0.005 0.000 0.287 177 G C 1.013 175.972 174.900 0.099 0.000 1.036 177 G CA 0.406 45.555 45.100 0.083 0.000 0.887 177 G HN 0.272 nan 8.290 nan 0.000 0.505 178 L N -0.204 121.097 121.223 0.131 0.000 2.017 178 L HA -0.008 4.335 4.340 0.005 0.000 0.208 178 L C 2.855 179.791 176.870 0.110 0.000 1.073 178 L CA 2.378 57.297 54.840 0.132 0.000 0.745 178 L CB -0.544 41.601 42.059 0.143 0.000 0.894 178 L HN 0.288 nan 8.230 nan 0.000 0.432 179 K N 0.254 120.699 120.400 0.075 0.000 2.026 179 K HA -0.145 4.179 4.320 0.005 0.000 0.208 179 K C 1.582 178.188 176.600 0.010 0.000 1.048 179 K CA 1.196 57.502 56.287 0.033 0.000 0.929 179 K CB -0.540 31.978 32.500 0.029 0.000 0.713 179 K HN 0.489 nan 8.250 nan 0.000 0.439 180 E N 1.089 121.303 120.200 0.023 0.000 2.533 180 E HA -0.118 4.235 4.350 0.005 0.000 0.201 180 E C 0.770 177.376 176.600 0.011 0.000 1.097 180 E CA 0.756 57.163 56.400 0.011 0.000 0.887 180 E CB -0.066 29.645 29.700 0.017 0.000 0.855 180 E HN 0.286 nan 8.360 nan 0.000 0.540 181 K N -0.691 119.723 120.400 0.023 0.000 2.440 181 K HA 0.209 4.532 4.320 0.005 0.000 0.207 181 K C 0.739 177.285 176.600 -0.090 0.000 1.112 181 K CA 0.400 56.711 56.287 0.041 0.000 1.036 181 K CB 1.216 33.791 32.500 0.125 0.000 0.935 181 K HN 0.208 nan 8.250 nan 0.000 0.564 182 G N 0.912 109.603 108.800 -0.183 0.000 2.144 182 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 182 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 182 G C -0.475 174.013 174.900 -0.688 0.000 0.988 182 G CA -0.223 44.605 45.100 -0.453 0.000 0.659 182 G HN 0.181 nan 8.290 nan 0.000 0.522 183 Y N -0.784 119.451 120.300 -0.107 0.000 2.633 183 Y HA 0.830 5.383 4.550 0.005 0.000 0.339 183 Y C 0.429 176.305 175.900 -0.040 0.000 1.045 183 Y CA -0.431 57.611 58.100 -0.098 0.000 1.098 183 Y CB 2.281 40.670 38.460 -0.118 0.000 1.296 183 Y HN 0.173 nan 8.280 nan 0.000 0.494 184 T N 0.834 115.484 114.554 0.160 0.000 3.032 184 T HA 0.413 4.766 4.350 0.005 0.000 0.312 184 T C -1.179 173.606 174.700 0.142 0.000 1.078 184 T CA -0.869 61.306 62.100 0.124 0.000 1.028 184 T CB 0.464 69.382 68.868 0.082 0.000 1.091 184 T HN 0.752 nan 8.240 nan 0.000 0.457 185 S N 4.390 120.189 115.700 0.165 0.000 2.549 185 S HA 0.445 4.919 4.470 0.005 0.000 0.279 185 S C 0.537 175.319 174.600 0.304 0.000 1.321 185 S CA -0.534 57.788 58.200 0.204 0.000 1.054 185 S CB 0.931 64.262 63.200 0.217 0.000 0.899 185 S HN 0.516 nan 8.310 nan 0.000 0.497 186 L N 2.939 124.339 121.223 0.295 0.000 2.600 186 L HA 0.462 4.805 4.340 0.005 0.000 0.213 186 L C 0.043 177.130 176.870 0.361 0.000 1.045 186 L CA 0.547 55.568 54.840 0.301 0.000 0.863 186 L CB -0.125 42.071 42.059 0.229 0.000 1.189 186 L HN 0.644 nan 8.230 nan 0.000 0.484 187 V N -0.469 119.553 119.914 0.180 0.000 2.925 187 V HA 0.605 4.728 4.120 0.005 0.000 0.311 187 V C -0.895 175.161 176.094 -0.063 0.000 1.104 187 V CA -0.876 61.457 62.300 0.055 0.000 0.954 187 V CB 2.910 34.551 31.823 -0.303 0.000 1.022 187 V HN -0.255 nan 8.190 nan 0.000 0.427 188 V N 3.318 123.115 119.914 -0.195 0.000 2.555 188 V HA 0.631 4.754 4.120 0.005 0.000 0.302 188 V C -0.685 175.357 176.094 -0.088 0.000 1.038 188 V CA -0.573 61.562 62.300 -0.274 0.000 0.887 188 V CB 2.142 33.624 31.823 -0.567 0.000 0.991 188 V HN 0.607 nan 8.190 nan 0.000 0.434 189 V N 6.076 125.969 119.914 -0.036 0.000 2.439 189 V HA 0.342 4.466 4.120 0.005 0.000 0.277 189 V C -2.667 173.427 176.094 -0.001 0.000 1.008 189 V CA -1.584 60.745 62.300 0.048 0.000 0.846 189 V CB 1.722 33.682 31.823 0.228 0.000 1.031 189 V HN 0.719 nan 8.190 nan 0.000 0.441 190 P HA 0.374 nan 4.420 nan 0.000 0.275 190 P C -0.783 176.411 177.300 -0.177 0.000 1.227 190 P CA -0.037 62.902 63.100 -0.267 0.000 0.781 190 P CB 1.286 32.679 31.700 -0.512 0.000 0.906 191 V N 2.456 122.262 119.914 -0.181 0.000 2.709 191 V HA 0.894 5.017 4.120 0.005 0.000 0.308 191 V C 0.573 176.667 176.094 0.002 0.000 1.062 191 V CA 0.088 62.396 62.300 0.013 0.000 0.901 191 V CB 1.613 33.466 31.823 0.050 0.000 1.003 191 V HN 0.901 nan 8.190 nan 0.000 0.425 192 G N 2.790 111.676 108.800 0.143 0.000 2.566 192 G HA2 0.270 4.233 3.960 0.005 0.000 0.138 192 G HA3 0.270 4.233 3.960 0.005 0.000 0.138 192 G C -1.425 173.373 174.900 -0.169 0.000 1.133 192 G CA -0.576 44.547 45.100 0.039 0.000 1.037 192 G HN 0.612 nan 8.290 nan 0.000 0.491 193 H N 1.173 120.400 119.070 0.261 0.000 2.589 193 H HA 0.387 4.946 4.556 0.005 0.000 0.351 193 H C -0.265 175.055 175.328 -0.013 0.000 1.074 193 H CA -0.380 55.716 56.048 0.080 0.000 1.203 193 H CB 1.441 31.207 29.762 0.006 0.000 1.558 193 H HN 0.791 nan 8.280 nan 0.000 0.522 194 H N 1.068 120.079 119.070 -0.097 0.000 2.757 194 H HA 0.205 4.765 4.556 0.005 0.000 0.370 194 H C -0.159 175.126 175.328 -0.071 0.000 1.172 194 H CA -0.298 55.603 56.048 -0.244 0.000 1.426 194 H CB 0.821 30.439 29.762 -0.240 0.000 1.438 194 H HN 0.548 nan 8.280 nan 0.000 0.612 195 S N 0.813 116.483 115.700 -0.050 0.000 2.745 195 S HA 0.228 4.701 4.470 0.005 0.000 0.292 195 S C 1.510 176.120 174.600 0.016 0.000 1.133 195 S CA -0.297 57.875 58.200 -0.047 0.000 0.998 195 S CB 1.107 64.314 63.200 0.012 0.000 1.087 195 S HN 0.731 nan 8.310 nan 0.000 0.551 196 V N -1.432 118.487 119.914 0.008 0.000 3.026 196 V HA -0.001 4.122 4.120 0.005 0.000 0.265 196 V C 1.344 177.481 176.094 0.071 0.000 1.121 196 V CA 1.383 63.709 62.300 0.044 0.000 1.142 196 V CB -1.189 30.650 31.823 0.027 0.000 0.730 196 V HN 0.784 nan 8.190 nan 0.000 0.503 197 E N 0.830 121.068 120.200 0.064 0.000 2.489 197 E HA 0.066 4.419 4.350 0.005 0.000 0.193 197 E C 0.348 176.980 176.600 0.053 0.000 1.057 197 E CA 0.308 56.760 56.400 0.087 0.000 0.866 197 E CB -0.189 29.560 29.700 0.082 0.000 0.916 197 E HN 0.733 nan 8.360 nan 0.000 0.500 198 D N 0.813 121.210 120.400 -0.006 0.000 2.483 198 D HA -0.009 4.634 4.640 0.005 0.000 0.220 198 D C 0.854 177.037 176.300 -0.195 0.000 1.173 198 D CA -0.537 53.346 54.000 -0.195 0.000 0.964 198 D CB -0.313 40.421 40.800 -0.111 0.000 1.046 198 D HN -0.044 nan 8.370 nan 0.000 0.517 199 F N 2.193 122.162 119.950 0.031 0.000 2.333 199 F HA -0.014 4.516 4.527 0.005 0.000 0.300 199 F C 1.546 177.339 175.800 -0.012 0.000 1.083 199 F CA 0.297 58.307 58.000 0.017 0.000 1.395 199 F CB -0.876 38.147 39.000 0.039 0.000 1.056 199 F HN 0.198 nan 8.300 nan 0.000 0.529 200 N N 0.720 119.221 118.700 -0.331 0.000 2.467 200 N HA 0.093 4.836 4.740 0.005 0.000 0.184 200 N C 1.706 177.068 175.510 -0.246 0.000 1.106 200 N CA 0.744 53.725 53.050 -0.114 0.000 0.892 200 N CB -0.194 38.207 38.487 -0.144 0.000 0.969 200 N HN 0.336 nan 8.380 nan 0.000 0.454 201 A N -0.864 121.712 122.820 -0.406 0.000 2.014 201 A HA -0.042 4.281 4.320 0.005 0.000 0.218 201 A C 1.867 179.154 177.584 -0.496 0.000 1.163 201 A CA 1.718 53.248 52.037 -0.845 0.000 0.652 201 A CB -0.577 17.986 19.000 -0.729 0.000 0.808 201 A HN 0.451 nan 8.150 nan 0.000 0.449 202 T N -3.101 111.315 114.554 -0.229 0.000 3.044 202 T HA 0.503 4.856 4.350 0.005 0.000 0.260 202 T C 0.303 174.961 174.700 -0.070 0.000 1.019 202 T CA -0.351 61.674 62.100 -0.125 0.000 0.921 202 T CB -0.283 68.554 68.868 -0.052 0.000 1.053 202 T HN 0.150 nan 8.240 nan 0.000 0.533 203 L N 3.240 124.429 121.223 -0.057 0.000 2.395 203 L HA 0.439 4.782 4.340 0.005 0.000 0.269 203 L C -1.701 175.153 176.870 -0.027 0.000 1.133 203 L CA -2.228 52.609 54.840 -0.005 0.000 0.812 203 L CB 0.624 42.717 42.059 0.056 0.000 1.125 203 L HN 0.110 nan 8.230 nan 0.000 0.452 204 P HA 0.078 nan 4.420 nan 0.000 0.271 204 P C -0.961 176.339 177.300 -0.000 0.000 1.218 204 P CA -0.454 62.640 63.100 -0.011 0.000 0.780 204 P CB 0.959 32.657 31.700 -0.003 0.000 0.901 205 K N 1.051 121.449 120.400 -0.003 0.000 2.258 205 K HA 0.309 4.632 4.320 0.005 0.000 0.264 205 K C -0.254 176.356 176.600 0.016 0.000 1.007 205 K CA -0.273 56.020 56.287 0.011 0.000 0.941 205 K CB 0.307 32.812 32.500 0.008 0.000 0.966 205 K HN 0.418 nan 8.250 nan 0.000 0.480 206 S N 2.810 118.524 115.700 0.024 0.000 2.614 206 S HA 0.533 5.006 4.470 0.005 0.000 0.288 206 S C -1.499 173.116 174.600 0.024 0.000 1.137 206 S CA -0.919 57.295 58.200 0.023 0.000 0.992 206 S CB 0.662 63.879 63.200 0.027 0.000 1.026 206 S HN 0.590 nan 8.310 nan 0.000 0.486 207 R N 2.949 123.461 120.500 0.020 0.000 2.740 207 R HA 0.458 4.801 4.340 0.005 0.000 0.273 207 R C -0.902 175.409 176.300 0.017 0.000 0.998 207 R CA -0.789 55.322 56.100 0.020 0.000 0.900 207 R CB 1.109 31.420 30.300 0.018 0.000 1.223 207 R HN 0.639 nan 8.270 nan 0.000 0.466 208 L N 2.492 123.725 121.223 0.018 0.000 2.467 208 L HA 0.226 4.569 4.340 0.005 0.000 0.270 208 L C -1.639 175.239 176.870 0.014 0.000 1.205 208 L CA -1.471 53.378 54.840 0.016 0.000 0.828 208 L CB -0.041 42.028 42.059 0.016 0.000 1.101 208 L HN 0.221 nan 8.230 nan 0.000 0.479 209 P HA 0.080 nan 4.420 nan 0.000 0.271 209 P C -0.138 177.168 177.300 0.011 0.000 1.218 209 P CA -0.336 62.770 63.100 0.011 0.000 0.780 209 P CB 0.548 32.253 31.700 0.009 0.000 0.901 210 Q N 1.416 121.222 119.800 0.010 0.000 2.226 210 Q HA -0.191 4.152 4.340 0.005 0.000 0.204 210 Q C 1.422 177.428 176.000 0.010 0.000 0.975 210 Q CA 1.546 57.355 55.803 0.010 0.000 0.866 210 Q CB -0.464 28.280 28.738 0.010 0.000 0.915 210 Q HN 0.591 nan 8.270 nan 0.000 0.440 211 N N -0.101 118.605 118.700 0.009 0.000 2.519 211 N HA -0.141 4.602 4.740 0.005 0.000 0.186 211 N C 1.152 176.668 175.510 0.009 0.000 1.062 211 N CA 1.021 54.076 53.050 0.009 0.000 0.910 211 N CB 0.021 38.513 38.487 0.008 0.000 0.958 211 N HN 0.170 nan 8.380 nan 0.000 0.445 212 I N -0.027 120.549 120.570 0.010 0.000 2.810 212 I HA -0.002 4.171 4.170 0.005 0.000 0.262 212 I C 1.786 177.910 176.117 0.012 0.000 1.131 212 I CA 1.357 62.663 61.300 0.011 0.000 1.453 212 I CB -1.170 36.837 38.000 0.011 0.000 1.161 212 I HN 0.435 nan 8.210 nan 0.000 0.444 213 T N -1.631 112.931 114.554 0.012 0.000 3.044 213 T HA 0.237 4.590 4.350 0.005 0.000 0.250 213 T C 0.569 175.278 174.700 0.014 0.000 1.081 213 T CA 0.095 62.203 62.100 0.014 0.000 1.040 213 T CB 0.146 69.023 68.868 0.015 0.000 0.962 213 T HN 0.060 nan 8.240 nan 0.000 0.506 214 L N 1.532 122.763 121.223 0.013 0.000 2.362 214 L HA 0.637 4.981 4.340 0.005 0.000 0.275 214 L C -1.323 175.554 176.870 0.011 0.000 0.998 214 L CA -0.439 54.409 54.840 0.013 0.000 0.820 214 L CB 2.307 44.373 42.059 0.012 0.000 1.270 214 L HN 0.019 nan 8.230 nan 0.000 0.415 215 T N 3.095 117.656 114.554 0.012 0.000 2.824 215 T HA 0.435 4.789 4.350 0.005 0.000 0.282 215 T C -1.020 173.687 174.700 0.011 0.000 0.993 215 T CA -0.579 61.527 62.100 0.011 0.000 0.967 215 T CB 1.589 70.464 68.868 0.011 0.000 0.960 215 T HN 0.523 nan 8.240 nan 0.000 0.441 216 E N 1.643 121.849 120.200 0.010 0.000 2.183 216 E HA 0.683 5.036 4.350 0.005 0.000 0.271 216 E C -0.382 176.224 176.600 0.009 0.000 0.919 216 E CA -0.914 55.492 56.400 0.010 0.000 0.781 216 E CB 2.009 31.714 29.700 0.009 0.000 1.140 216 E HN 0.476 nan 8.360 nan 0.000 0.402 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.123 4.120 0.005 0.000 0.244 217 V CA 0.000 62.306 62.300 0.009 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556