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 3hzn_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXDIVSVAL QRYSTKAFDP SKKLTAEEAD KIKTLLQYSP SSTNSQPWHF DATA SEQUENCE IVASTEEGKA RVAKSAAGNY TFNERKXLDA SHVVVFCAKT AXDDAWLERV DATA SEQUENCE VDQEDADGRF ATPEAKAAND KGRRFFADXH RVSLKDDHQW XAKQVYLNVG DATA SEQUENCE NFLLGVAAXG LDAVPIEGFD AEVLDAEFGL KEKGYTSLVV VPVGHHSVED DATA SEQUENCE FNAGLPKSRL PLETTLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.495 175.510 -0.025 0.000 1.280 -1 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 -1 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 I N 0.065 120.631 120.570 -0.006 0.000 2.493 3 I HA -0.101 4.070 4.170 0.001 0.000 0.254 3 I C 1.809 177.924 176.117 -0.004 0.000 1.160 3 I CA 1.227 62.522 61.300 -0.008 0.000 1.445 3 I CB 0.204 38.200 38.000 -0.008 0.000 1.086 3 I HN 0.108 nan 8.210 nan 0.000 0.433 4 V N 0.230 120.144 119.914 0.000 0.000 2.427 4 V HA -0.249 3.872 4.120 0.001 0.000 0.248 4 V C 2.710 178.807 176.094 0.004 0.000 1.051 4 V CA 1.866 64.168 62.300 0.004 0.000 1.048 4 V CB -0.937 30.889 31.823 0.005 0.000 0.666 4 V HN 0.692 nan 8.190 nan 0.000 0.456 5 S N -0.187 115.515 115.700 0.003 0.000 2.382 5 S HA -0.177 4.294 4.470 0.001 0.000 0.228 5 S C 1.968 176.572 174.600 0.007 0.000 1.027 5 S CA 1.870 60.073 58.200 0.006 0.000 0.991 5 S CB -0.473 62.729 63.200 0.005 0.000 0.823 5 S HN 0.302 nan 8.310 nan 0.000 0.469 6 V N 2.529 122.443 119.914 0.001 0.000 2.295 6 V HA -0.109 4.011 4.120 0.001 0.000 0.246 6 V C 3.205 179.300 176.094 0.001 0.000 1.049 6 V CA 1.777 64.075 62.300 -0.003 0.000 1.024 6 V CB -1.552 30.261 31.823 -0.017 0.000 0.648 6 V HN 0.699 nan 8.190 nan 0.000 0.447 7 A N -0.454 122.367 122.820 0.001 0.000 1.972 7 A HA -0.129 4.192 4.320 0.001 0.000 0.219 7 A C 2.147 179.741 177.584 0.016 0.000 1.169 7 A CA 1.629 53.669 52.037 0.005 0.000 0.635 7 A CB -0.490 18.514 19.000 0.006 0.000 0.810 7 A HN 0.537 nan 8.150 nan 0.000 0.446 8 L N -1.128 120.105 121.223 0.017 0.000 2.313 8 L HA -0.082 4.258 4.340 0.001 0.000 0.214 8 L C 2.286 179.176 176.870 0.033 0.000 1.119 8 L CA 0.627 55.479 54.840 0.021 0.000 0.809 8 L CB -0.233 41.834 42.059 0.014 0.000 0.933 8 L HN 0.364 nan 8.230 nan 0.000 0.449 9 Q N 0.285 120.109 119.800 0.039 0.000 2.352 9 Q HA 0.085 4.426 4.340 0.001 0.000 0.212 9 Q C 0.614 176.688 176.000 0.124 0.000 0.888 9 Q CA 0.079 55.920 55.803 0.062 0.000 0.934 9 Q CB 0.473 29.239 28.738 0.048 0.000 1.093 9 Q HN 0.560 nan 8.270 nan 0.000 0.523 10 R N 0.172 120.723 120.500 0.085 0.000 2.577 10 R HA 0.417 4.757 4.340 0.001 0.000 0.269 10 R C -0.440 175.954 176.300 0.156 0.000 1.084 10 R CA -0.417 55.721 56.100 0.062 0.000 1.163 10 R CB 0.369 30.646 30.300 -0.038 0.000 1.100 10 R HN -0.088 nan 8.270 nan 0.000 0.547 11 Y N -3.209 117.063 120.300 -0.046 0.000 2.713 11 Y HA 0.398 4.948 4.550 0.001 0.000 0.335 11 Y C -1.528 174.347 175.900 -0.041 0.000 1.222 11 Y CA -1.403 56.671 58.100 -0.044 0.000 1.061 11 Y CB 0.913 39.335 38.460 -0.064 0.000 1.314 11 Y HN 0.573 nan 8.280 nan 0.000 0.453 12 S N 1.689 117.397 115.700 0.013 0.000 2.422 12 S HA 0.298 4.768 4.470 0.001 0.000 0.283 12 S C -0.311 174.267 174.600 -0.036 0.000 1.163 12 S CA -0.419 57.756 58.200 -0.042 0.000 1.054 12 S CB 0.322 63.559 63.200 0.062 0.000 0.967 12 S HN 0.594 nan 8.310 nan 0.000 0.499 13 T N 3.838 118.232 114.554 -0.266 0.000 2.907 13 T HA 0.187 4.537 4.350 0.001 0.000 0.298 13 T C 1.173 175.745 174.700 -0.213 0.000 1.017 13 T CA -0.232 61.696 62.100 -0.287 0.000 1.118 13 T CB 0.828 69.305 68.868 -0.652 0.000 0.948 13 T HN 0.535 nan 8.240 nan 0.000 0.531 14 K N 0.898 121.215 120.400 -0.138 0.000 2.399 14 K HA 0.379 4.700 4.320 0.001 0.000 0.196 14 K C 0.461 177.038 176.600 -0.039 0.000 1.117 14 K CA -0.054 56.225 56.287 -0.013 0.000 0.965 14 K CB 0.866 33.407 32.500 0.067 0.000 0.983 14 K HN 0.542 nan 8.250 nan 0.000 0.531 15 A N 1.420 124.143 122.820 -0.161 0.000 2.323 15 A HA 0.563 4.883 4.320 0.001 0.000 0.305 15 A C -1.141 176.343 177.584 -0.166 0.000 1.275 15 A CA -0.568 51.421 52.037 -0.079 0.000 0.804 15 A CB 0.047 19.011 19.000 -0.060 0.000 1.152 15 A HN 0.040 nan 8.150 nan 0.000 0.487 16 F N 1.397 121.381 119.950 0.057 0.000 2.394 16 F HA 0.283 4.810 4.527 0.001 0.000 0.340 16 F C 0.770 176.589 175.800 0.031 0.000 1.105 16 F CA -0.128 57.903 58.000 0.051 0.000 1.124 16 F CB 1.183 40.206 39.000 0.038 0.000 1.145 16 F HN 0.543 nan 8.300 nan 0.000 0.505 17 D N 5.236 125.750 120.400 0.190 0.000 2.339 17 D HA 0.105 4.746 4.640 0.001 0.000 0.256 17 D C -1.655 174.726 176.300 0.135 0.000 1.214 17 D CA -2.033 52.034 54.000 0.111 0.000 0.877 17 D CB 1.367 42.194 40.800 0.044 0.000 1.111 17 D HN 0.200 nan 8.370 nan 0.000 0.478 18 P HA -0.028 nan 4.420 nan 0.000 0.245 18 P C 0.615 177.943 177.300 0.047 0.000 1.212 18 P CA 0.329 63.470 63.100 0.068 0.000 0.774 18 P CB 0.235 31.965 31.700 0.049 0.000 0.999 19 S N -1.937 113.790 115.700 0.046 0.000 2.540 19 S HA 0.182 4.652 4.470 0.001 0.000 0.222 19 S C 0.785 175.406 174.600 0.035 0.000 1.008 19 S CA -0.348 57.869 58.200 0.028 0.000 0.939 19 S CB -0.248 62.960 63.200 0.013 0.000 0.865 19 S HN -0.034 nan 8.310 nan 0.000 0.499 20 K N 2.749 123.188 120.400 0.065 0.000 2.266 20 K HA 0.338 4.659 4.320 0.001 0.000 0.274 20 K C -0.557 176.154 176.600 0.185 0.000 1.090 20 K CA -0.401 55.940 56.287 0.089 0.000 0.925 20 K CB 0.704 33.242 32.500 0.064 0.000 1.225 20 K HN 0.132 nan 8.250 nan 0.000 0.458 21 K N 1.926 122.405 120.400 0.133 0.000 2.098 21 K HA 0.273 4.593 4.320 0.001 0.000 0.257 21 K C 0.318 177.026 176.600 0.180 0.000 0.999 21 K CA -1.033 55.343 56.287 0.150 0.000 0.924 21 K CB 0.785 33.346 32.500 0.101 0.000 1.028 21 K HN 0.226 nan 8.250 nan 0.000 0.466 22 L N 1.574 122.890 121.223 0.155 0.000 2.453 22 L HA 0.021 4.361 4.340 0.001 0.000 0.272 22 L C 1.140 178.039 176.870 0.048 0.000 1.182 22 L CA 0.564 55.432 54.840 0.048 0.000 0.858 22 L CB 0.143 42.092 42.059 -0.182 0.000 1.120 22 L HN 0.774 nan 8.230 nan 0.000 0.474 23 T N 0.209 114.778 114.554 0.024 0.000 2.795 23 T HA 0.259 4.609 4.350 0.001 0.000 0.314 23 T C 1.338 176.031 174.700 -0.012 0.000 1.069 23 T CA -0.146 61.959 62.100 0.010 0.000 1.071 23 T CB 0.636 69.503 68.868 -0.001 0.000 0.988 23 T HN 0.659 nan 8.240 nan 0.000 0.543 24 A N 1.027 123.845 122.820 -0.003 0.000 1.940 24 A HA -0.073 4.247 4.320 0.001 0.000 0.219 24 A C 2.177 179.742 177.584 -0.032 0.000 1.176 24 A CA 1.803 53.835 52.037 -0.009 0.000 0.631 24 A CB -1.008 17.991 19.000 -0.001 0.000 0.814 24 A HN 0.956 nan 8.150 nan 0.000 0.446 25 E N 0.229 120.409 120.200 -0.033 0.000 2.077 25 E HA -0.175 4.175 4.350 0.001 0.000 0.193 25 E C 1.900 178.460 176.600 -0.066 0.000 0.989 25 E CA 1.611 57.985 56.400 -0.043 0.000 0.800 25 E CB -0.266 29.413 29.700 -0.035 0.000 0.746 25 E HN 0.772 nan 8.360 nan 0.000 0.452 26 E N 0.426 120.580 120.200 -0.077 0.000 2.106 26 E HA -0.111 4.239 4.350 0.001 0.000 0.192 26 E C 2.066 178.562 176.600 -0.173 0.000 0.984 26 E CA 0.805 57.135 56.400 -0.116 0.000 0.806 26 E CB -0.145 29.490 29.700 -0.109 0.000 0.750 26 E HN 0.289 nan 8.360 nan 0.000 0.458 27 A N 1.728 124.433 122.820 -0.192 0.000 1.908 27 A HA -0.246 4.075 4.320 0.001 0.000 0.218 27 A C 1.719 179.216 177.584 -0.145 0.000 1.181 27 A CA 1.832 53.719 52.037 -0.250 0.000 0.627 27 A CB -0.375 18.538 19.000 -0.144 0.000 0.818 27 A HN 0.102 nan 8.150 nan 0.000 0.445 28 D N -0.407 119.937 120.400 -0.094 0.000 2.117 28 D HA -0.096 4.545 4.640 0.001 0.000 0.198 28 D C 1.946 178.201 176.300 -0.075 0.000 0.982 28 D CA 1.317 55.275 54.000 -0.070 0.000 0.828 28 D CB -0.246 40.524 40.800 -0.050 0.000 0.967 28 D HN 0.480 nan 8.370 nan 0.000 0.464 29 K N 0.537 120.885 120.400 -0.086 0.000 2.097 29 K HA -0.085 4.235 4.320 0.001 0.000 0.206 29 K C 2.333 178.883 176.600 -0.083 0.000 1.049 29 K CA 0.863 57.099 56.287 -0.086 0.000 0.933 29 K CB -0.173 32.269 32.500 -0.097 0.000 0.717 29 K HN 0.313 nan 8.250 nan 0.000 0.442 30 I N -1.113 119.399 120.570 -0.097 0.000 2.315 30 I HA -0.232 3.939 4.170 0.001 0.000 0.248 30 I C 1.615 177.727 176.117 -0.009 0.000 1.117 30 I CA 1.391 62.680 61.300 -0.019 0.000 1.404 30 I CB -0.209 37.795 38.000 0.007 0.000 1.071 30 I HN -0.052 nan 8.210 nan 0.000 0.419 31 K N 0.985 121.322 120.400 -0.106 0.000 2.097 31 K HA -0.083 4.238 4.320 0.001 0.000 0.206 31 K C 2.100 178.613 176.600 -0.144 0.000 1.049 31 K CA 2.017 58.193 56.287 -0.186 0.000 0.933 31 K CB -0.328 32.088 32.500 -0.140 0.000 0.717 31 K HN 0.402 nan 8.250 nan 0.000 0.442 32 T N 1.952 116.478 114.554 -0.046 0.000 2.737 32 T HA -0.081 4.270 4.350 0.001 0.000 0.265 32 T C 1.846 176.603 174.700 0.094 0.000 1.038 32 T CA 0.948 63.083 62.100 0.059 0.000 1.144 32 T CB -0.186 68.688 68.868 0.010 0.000 0.866 32 T HN 0.098 nan 8.240 nan 0.000 0.434 33 L N 0.584 121.821 121.223 0.023 0.000 2.013 33 L HA -0.130 4.210 4.340 0.001 0.000 0.212 33 L C 2.531 179.386 176.870 -0.025 0.000 1.073 33 L CA 1.316 56.187 54.840 0.052 0.000 0.753 33 L CB -0.744 41.364 42.059 0.080 0.000 0.890 33 L HN 0.272 nan 8.230 nan 0.000 0.432 34 L N -0.613 120.464 121.223 -0.243 0.000 2.013 34 L HA -0.301 4.039 4.340 0.001 0.000 0.212 34 L C 2.741 179.234 176.870 -0.629 0.000 1.073 34 L CA 1.805 56.162 54.840 -0.806 0.000 0.753 34 L CB -0.647 40.464 42.059 -1.579 0.000 0.890 34 L HN 0.420 nan 8.230 nan 0.000 0.432 35 Q N -0.532 119.066 119.800 -0.337 0.000 2.119 35 Q HA -0.205 4.136 4.340 0.001 0.000 0.201 35 Q C 1.660 177.586 176.000 -0.123 0.000 0.972 35 Q CA 1.609 57.325 55.803 -0.144 0.000 0.847 35 Q CB -0.030 28.645 28.738 -0.105 0.000 0.903 35 Q HN 0.523 nan 8.270 nan 0.000 0.433 36 Y N 0.443 120.751 120.300 0.015 0.000 2.468 36 Y HA 0.227 4.778 4.550 0.001 0.000 0.268 36 Y C 0.681 176.642 175.900 0.102 0.000 1.177 36 Y CA -0.162 57.981 58.100 0.071 0.000 1.265 36 Y CB 0.657 39.133 38.460 0.026 0.000 1.103 36 Y HN -0.004 nan 8.280 nan 0.000 0.522 37 S N 2.435 118.231 115.700 0.160 0.000 2.558 37 S HA 0.055 4.525 4.470 0.001 0.000 0.288 37 S C -2.105 172.696 174.600 0.335 0.000 1.318 37 S CA -1.334 56.972 58.200 0.178 0.000 1.056 37 S CB 0.332 63.529 63.200 -0.006 0.000 0.853 37 S HN 0.074 nan 8.310 nan 0.000 0.505 38 P HA 0.281 nan 4.420 nan 0.000 0.273 38 P C -0.986 176.505 177.300 0.318 0.000 1.250 38 P CA -0.341 62.904 63.100 0.242 0.000 0.793 38 P CB 0.578 32.373 31.700 0.159 0.000 1.011 39 S N -2.046 113.748 115.700 0.156 0.000 2.565 39 S HA 0.288 4.758 4.470 0.001 0.000 0.274 39 S C -0.646 173.928 174.600 -0.044 0.000 1.144 39 S CA -0.879 57.342 58.200 0.036 0.000 0.849 39 S CB 0.620 63.700 63.200 -0.199 0.000 1.103 39 S HN 0.391 nan 8.310 nan 0.000 0.455 40 S N 2.118 117.769 115.700 -0.081 0.000 2.596 40 S HA 0.340 4.811 4.470 0.001 0.000 0.298 40 S C 1.357 175.934 174.600 -0.039 0.000 1.255 40 S CA 1.383 59.567 58.200 -0.028 0.000 1.083 40 S CB -1.096 62.186 63.200 0.137 0.000 0.837 40 S HN 2.522 nan 8.310 nan 0.000 0.499 41 T N 2.120 116.637 114.554 -0.062 0.000 5.060 41 T HA -0.324 4.026 4.350 0.001 0.000 0.309 41 T C 0.300 175.003 174.700 0.006 0.000 1.248 41 T CA 1.687 63.777 62.100 -0.017 0.000 2.322 41 T CB -2.801 66.101 68.868 0.057 0.000 1.982 41 T HN 1.485 nan 8.240 nan 0.000 0.955 42 N N -0.248 118.437 118.700 -0.026 0.000 2.721 42 N HA -0.236 4.505 4.740 0.001 0.000 0.249 42 N C 0.957 176.406 175.510 -0.101 0.000 1.072 42 N CA 1.962 54.987 53.050 -0.042 0.000 0.710 42 N CB -1.387 37.100 38.487 0.001 0.000 0.993 42 N HN 1.272 nan 8.380 nan 0.000 0.547 43 S N -1.021 114.586 115.700 -0.156 0.000 2.489 43 S HA -0.075 4.395 4.470 0.001 0.000 0.228 43 S C 0.620 175.087 174.600 -0.222 0.000 0.995 43 S CA 0.817 58.935 58.200 -0.137 0.000 0.934 43 S CB -0.134 62.975 63.200 -0.151 0.000 0.771 43 S HN 0.509 nan 8.310 nan 0.000 0.522 44 Q N 1.514 120.933 119.800 -0.635 0.000 2.431 44 Q HA -0.102 4.238 4.340 0.001 0.000 0.344 44 Q C -2.346 173.008 176.000 -1.078 0.000 1.384 44 Q CA 0.454 55.450 55.803 -1.345 0.000 0.984 44 Q CB -1.384 27.022 28.738 -0.553 0.000 1.204 44 Q HN 0.558 nan 8.270 nan 0.000 0.392 45 P HA 0.071 nan 4.420 nan 0.000 0.214 45 P C -1.014 176.078 177.300 -0.346 0.000 1.807 45 P CA 0.236 62.989 63.100 -0.578 0.000 0.921 45 P CB -0.650 30.734 31.700 -0.527 0.000 1.835 46 W N -0.748 120.469 121.300 -0.138 0.000 3.047 46 W HA 0.652 5.312 4.660 0.000 0.000 0.341 46 W C -1.460 174.769 176.519 -0.483 0.000 1.225 46 W CA -1.177 55.996 57.345 -0.288 0.000 1.150 46 W CB 0.363 29.591 29.460 -0.386 0.000 1.470 46 W HN -0.060 nan 8.180 nan 0.000 0.578 47 H N 0.225 118.928 119.070 -0.611 0.000 2.961 47 H HA 0.607 5.163 4.556 0.001 0.000 0.371 47 H C -1.907 172.748 175.328 -1.121 0.000 1.190 47 H CA -1.071 54.412 56.048 -0.943 0.000 1.138 47 H CB 2.125 31.126 29.762 -1.268 0.000 1.816 47 H HN 0.430 nan 8.280 nan 0.000 0.551 48 F N 2.944 122.494 119.950 -0.666 0.000 2.540 48 F HA 0.459 4.987 4.527 0.001 0.000 0.317 48 F C -0.031 175.472 175.800 -0.495 0.000 1.104 48 F CA -0.807 56.827 58.000 -0.611 0.000 0.913 48 F CB 1.564 40.118 39.000 -0.743 0.000 1.170 48 F HN 0.206 nan 8.300 nan 0.000 0.450 49 I N 3.461 123.864 120.570 -0.278 0.000 2.339 49 I HA 0.447 4.618 4.170 0.001 0.000 0.290 49 I C -0.933 174.994 176.117 -0.317 0.000 0.994 49 I CA -0.938 60.169 61.300 -0.323 0.000 1.191 49 I CB 1.646 39.314 38.000 -0.553 0.000 1.343 49 I HN 0.268 nan 8.210 nan 0.000 0.458 50 V N 6.118 125.889 119.914 -0.238 0.000 2.334 50 V HA 0.538 4.658 4.120 0.001 0.000 0.281 50 V C 0.350 176.356 176.094 -0.146 0.000 1.016 50 V CA -0.526 61.662 62.300 -0.188 0.000 0.832 50 V CB 1.337 33.078 31.823 -0.137 0.000 0.999 50 V HN 0.820 nan 8.190 nan 0.000 0.439 51 A N 3.694 126.418 122.820 -0.160 0.000 2.274 51 A HA 0.699 5.019 4.320 0.001 0.000 0.309 51 A C 0.769 178.229 177.584 -0.208 0.000 1.226 51 A CA 0.195 52.149 52.037 -0.138 0.000 0.853 51 A CB 1.059 19.995 19.000 -0.106 0.000 1.146 51 A HN 1.075 nan 8.150 nan 0.000 0.518 52 S N 0.532 116.087 115.700 -0.242 0.000 2.679 52 S HA 0.137 4.607 4.470 0.001 0.000 0.258 52 S C 0.660 175.102 174.600 -0.263 0.000 1.068 52 S CA 0.600 58.539 58.200 -0.434 0.000 1.115 52 S CB -0.489 62.326 63.200 -0.642 0.000 1.078 52 S HN 1.163 nan 8.310 nan 0.000 0.603 53 T N 0.113 114.578 114.554 -0.149 0.000 2.934 53 T HA 0.532 4.883 4.350 0.001 0.000 0.283 53 T C 0.726 175.382 174.700 -0.072 0.000 1.005 53 T CA -0.551 61.493 62.100 -0.093 0.000 1.041 53 T CB 1.314 70.149 68.868 -0.055 0.000 1.042 53 T HN -0.111 nan 8.240 nan 0.000 0.505 54 E N 1.086 121.254 120.200 -0.054 0.000 2.077 54 E HA -0.169 4.181 4.350 0.001 0.000 0.193 54 E C 2.212 178.796 176.600 -0.027 0.000 0.989 54 E CA 1.596 57.973 56.400 -0.040 0.000 0.800 54 E CB -0.245 29.438 29.700 -0.029 0.000 0.746 54 E HN 0.942 nan 8.360 nan 0.000 0.452 55 E N 0.651 120.838 120.200 -0.021 0.000 2.110 55 E HA -0.128 4.222 4.350 0.001 0.000 0.193 55 E C 2.135 178.735 176.600 0.000 0.000 0.988 55 E CA 1.451 57.843 56.400 -0.013 0.000 0.804 55 E CB -0.683 29.008 29.700 -0.014 0.000 0.745 55 E HN 0.200 nan 8.360 nan 0.000 0.458 56 G N 1.502 110.306 108.800 0.007 0.000 2.402 56 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 56 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 56 G C 1.723 176.658 174.900 0.058 0.000 1.162 56 G CA 0.814 45.945 45.100 0.052 0.000 0.777 56 G HN 0.229 nan 8.290 nan 0.000 0.539 57 K N 0.466 120.862 120.400 -0.007 0.000 2.097 57 K HA 0.100 4.420 4.320 0.001 0.000 0.205 57 K C 2.949 179.550 176.600 0.002 0.000 1.050 57 K CA 0.817 57.090 56.287 -0.024 0.000 0.938 57 K CB -0.187 32.272 32.500 -0.068 0.000 0.718 57 K HN 0.248 nan 8.250 nan 0.000 0.442 58 A N 1.776 124.596 122.820 0.001 0.000 1.908 58 A HA -0.217 4.103 4.320 0.001 0.000 0.218 58 A C 2.053 179.646 177.584 0.015 0.000 1.181 58 A CA 1.469 53.508 52.037 0.003 0.000 0.627 58 A CB -0.417 18.580 19.000 -0.005 0.000 0.818 58 A HN 0.234 nan 8.150 nan 0.000 0.445 59 R N -0.752 119.764 120.500 0.026 0.000 2.073 59 R HA -0.079 4.262 4.340 0.001 0.000 0.234 59 R C 2.043 178.407 176.300 0.108 0.000 1.134 59 R CA 1.484 57.587 56.100 0.004 0.000 0.952 59 R CB -0.641 29.605 30.300 -0.090 0.000 0.850 59 R HN 0.398 nan 8.270 nan 0.000 0.433 60 V N 1.242 121.284 119.914 0.213 0.000 2.343 60 V HA -0.242 3.878 4.120 0.001 0.000 0.247 60 V C 2.434 178.572 176.094 0.072 0.000 1.051 60 V CA 1.949 64.359 62.300 0.183 0.000 1.036 60 V CB -0.824 31.027 31.823 0.046 0.000 0.654 60 V HN 0.418 nan 8.190 nan 0.000 0.451 61 A N -0.505 122.337 122.820 0.036 0.000 2.076 61 A HA -0.227 4.093 4.320 0.001 0.000 0.220 61 A C 2.240 179.849 177.584 0.041 0.000 1.160 61 A CA 1.636 53.685 52.037 0.020 0.000 0.653 61 A CB -0.480 18.526 19.000 0.010 0.000 0.801 61 A HN 0.558 nan 8.150 nan 0.000 0.455 62 K N 0.428 120.857 120.400 0.048 0.000 2.280 62 K HA -0.105 4.216 4.320 0.001 0.000 0.202 62 K C 2.050 178.699 176.600 0.082 0.000 1.047 62 K CA 1.336 57.651 56.287 0.048 0.000 0.942 62 K CB -0.184 32.331 32.500 0.024 0.000 0.739 62 K HN 0.695 nan 8.250 nan 0.000 0.457 63 S N 0.229 115.999 115.700 0.117 0.000 2.555 63 S HA 0.002 4.473 4.470 0.001 0.000 0.230 63 S C 1.712 176.442 174.600 0.217 0.000 0.978 63 S CA 0.667 58.981 58.200 0.190 0.000 0.934 63 S CB 0.100 63.460 63.200 0.267 0.000 0.766 63 S HN 0.243 nan 8.310 nan 0.000 0.533 64 A N 0.574 123.481 122.820 0.145 0.000 2.345 64 A HA 0.770 5.090 4.320 0.001 0.000 0.225 64 A C 1.125 178.778 177.584 0.116 0.000 1.243 64 A CA 0.106 52.230 52.037 0.145 0.000 0.875 64 A CB -0.632 18.397 19.000 0.048 0.000 0.929 64 A HN 0.742 nan 8.150 nan 0.000 0.502 65 A N -1.165 121.711 122.820 0.093 0.000 2.409 65 A HA 0.503 4.823 4.320 0.001 0.000 0.246 65 A C 1.631 179.223 177.584 0.014 0.000 1.099 65 A CA 0.673 52.740 52.037 0.049 0.000 0.789 65 A CB -0.664 18.359 19.000 0.039 0.000 1.053 65 A HN 2.073 nan 8.150 nan 0.000 0.503 66 G N 0.452 109.241 108.800 -0.017 0.000 2.557 66 G HA2 -0.349 3.611 3.960 0.001 0.000 0.292 66 G HA3 -0.349 3.611 3.960 0.001 0.000 0.292 66 G C 0.820 175.642 174.900 -0.129 0.000 1.162 66 G CA 0.547 45.604 45.100 -0.071 0.000 0.964 66 G HN 0.890 nan 8.290 nan 0.000 0.541 67 N N 0.353 118.858 118.700 -0.324 0.000 2.459 67 N HA -0.005 4.736 4.740 0.001 0.000 0.181 67 N C 1.105 176.407 175.510 -0.348 0.000 1.046 67 N CA 1.544 54.343 53.050 -0.419 0.000 0.904 67 N CB 0.070 38.106 38.487 -0.751 0.000 0.964 67 N HN 0.556 nan 8.380 nan 0.000 0.444 68 Y N 0.127 120.396 120.300 -0.052 0.000 2.636 68 Y HA 0.268 4.819 4.550 0.001 0.000 0.260 68 Y C 1.844 177.493 175.900 -0.418 0.000 1.177 68 Y CA -0.563 57.334 58.100 -0.337 0.000 1.209 68 Y CB -0.318 38.001 38.460 -0.235 0.000 1.166 68 Y HN -0.111 nan 8.280 nan 0.000 0.531 69 T N 0.854 115.379 114.554 -0.049 0.000 2.778 69 T HA -0.256 4.094 4.350 0.001 0.000 0.269 69 T C 1.674 176.386 174.700 0.020 0.000 1.050 69 T CA 2.222 64.330 62.100 0.014 0.000 1.137 69 T CB -0.602 68.313 68.868 0.079 0.000 0.860 69 T HN 0.600 nan 8.240 nan 0.000 0.468 70 F N 1.678 121.706 119.950 0.130 0.000 2.333 70 F HA 0.081 4.608 4.527 0.001 0.000 0.300 70 F C 1.768 177.646 175.800 0.131 0.000 1.083 70 F CA 0.443 58.515 58.000 0.119 0.000 1.395 70 F CB -0.828 38.241 39.000 0.114 0.000 1.056 70 F HN 0.021 nan 8.300 nan 0.000 0.529 71 N N 0.864 119.361 118.700 -0.338 0.000 2.463 71 N HA -0.105 4.635 4.740 0.001 0.000 0.181 71 N C 1.795 177.298 175.510 -0.012 0.000 1.078 71 N CA 0.846 53.824 53.050 -0.121 0.000 0.902 71 N CB -0.328 38.015 38.487 -0.240 0.000 0.970 71 N HN 0.628 nan 8.380 nan 0.000 0.451 72 E N 1.923 122.118 120.200 -0.009 0.000 2.085 72 E HA -0.236 4.114 4.350 0.001 0.000 0.194 72 E C 1.923 178.550 176.600 0.045 0.000 0.994 72 E CA 1.060 57.472 56.400 0.020 0.000 0.801 72 E CB 0.090 29.808 29.700 0.029 0.000 0.743 72 E HN 0.420 nan 8.360 nan 0.000 0.453 73 R N 1.509 122.057 120.500 0.081 0.000 2.120 73 R HA -0.093 4.247 4.340 0.001 0.000 0.234 73 R C 1.062 177.438 176.300 0.127 0.000 1.123 73 R CA 1.030 57.190 56.100 0.100 0.000 0.975 73 R CB -0.644 29.729 30.300 0.121 0.000 0.866 73 R HN 0.038 nan 8.270 nan 0.000 0.446 77 D N 1.582 121.977 120.400 -0.007 0.000 2.327 77 D HA 0.233 4.873 4.640 0.001 0.000 0.205 77 D C 1.030 177.311 176.300 -0.031 0.000 0.989 77 D CA 0.716 54.735 54.000 0.031 0.000 0.873 77 D CB 0.350 41.230 40.800 0.132 0.000 0.955 77 D HN 0.278 nan 8.370 nan 0.000 0.515 78 A N 0.549 123.200 122.820 -0.281 0.000 2.466 78 A HA 0.172 4.492 4.320 0.001 0.000 0.238 78 A C 1.687 179.122 177.584 -0.249 0.000 1.074 78 A CA 0.294 51.983 52.037 -0.579 0.000 0.774 78 A CB 0.658 18.903 19.000 -1.257 0.000 1.015 78 A HN 0.063 nan 8.150 nan 0.000 0.498 79 S N 0.532 116.155 115.700 -0.127 0.000 2.348 79 S HA -0.091 4.379 4.470 0.001 0.000 0.221 79 S C 0.612 175.160 174.600 -0.086 0.000 1.033 79 S CA 1.580 59.779 58.200 -0.001 0.000 1.010 79 S CB -0.405 62.903 63.200 0.179 0.000 0.891 79 S HN 0.810 nan 8.310 nan 0.000 0.442 80 H N -1.097 117.872 119.070 -0.167 0.000 2.637 80 H HA 0.655 5.211 4.556 0.001 0.000 0.363 80 H C -1.254 173.962 175.328 -0.187 0.000 1.131 80 H CA -0.525 55.435 56.048 -0.148 0.000 1.183 80 H CB 1.927 31.624 29.762 -0.107 0.000 1.637 80 H HN 0.045 nan 8.280 nan 0.000 0.531 81 V N 3.746 123.600 119.914 -0.100 0.000 2.444 81 V HA 0.333 4.454 4.120 0.001 0.000 0.294 81 V C -0.581 175.413 176.094 -0.168 0.000 1.022 81 V CA -0.773 61.440 62.300 -0.146 0.000 0.850 81 V CB 1.737 33.456 31.823 -0.173 0.000 0.992 81 V HN 0.506 nan 8.190 nan 0.000 0.426 82 V N 5.644 125.448 119.914 -0.183 0.000 2.370 82 V HA 0.454 4.574 4.120 0.001 0.000 0.283 82 V C -0.126 175.784 176.094 -0.308 0.000 1.023 82 V CA -0.646 61.462 62.300 -0.321 0.000 0.857 82 V CB 1.829 33.342 31.823 -0.515 0.000 0.985 82 V HN 0.597 nan 8.190 nan 0.000 0.443 83 V N 5.501 125.197 119.914 -0.364 0.000 2.350 83 V HA 0.422 4.542 4.120 0.001 0.000 0.276 83 V C -0.333 175.583 176.094 -0.296 0.000 1.028 83 V CA -0.402 61.719 62.300 -0.298 0.000 0.860 83 V CB 0.932 32.546 31.823 -0.349 0.000 0.990 83 V HN 0.654 nan 8.190 nan 0.000 0.453 84 F N 3.664 123.480 119.950 -0.224 0.000 2.445 84 F HA 0.423 4.950 4.527 0.001 0.000 0.359 84 F C 0.660 176.373 175.800 -0.145 0.000 1.101 84 F CA -0.084 57.810 58.000 -0.178 0.000 1.177 84 F CB 0.685 39.561 39.000 -0.206 0.000 1.110 84 F HN 0.421 nan 8.300 nan 0.000 0.522 85 C N 2.704 121.967 119.300 -0.062 0.000 2.493 85 C HA 0.885 5.346 4.460 0.001 0.000 0.326 85 C C 0.261 175.294 174.990 0.071 0.000 1.200 85 C CA -1.048 57.975 59.018 0.009 0.000 1.739 85 C CB 0.809 28.520 27.740 -0.047 0.000 2.300 85 C HN 0.920 nan 8.230 nan 0.000 0.500 86 A N 2.039 124.938 122.820 0.132 0.000 2.306 86 A HA 0.656 4.977 4.320 0.001 0.000 0.330 86 A C -0.274 177.370 177.584 0.101 0.000 1.146 86 A CA -0.530 51.576 52.037 0.116 0.000 0.827 86 A CB 0.466 19.521 19.000 0.093 0.000 1.178 86 A HN 0.896 nan 8.150 nan 0.000 0.490 87 K N 0.192 120.558 120.400 -0.057 0.000 2.319 87 K HA 0.186 4.506 4.320 0.001 0.000 0.265 87 K C 1.148 177.621 176.600 -0.211 0.000 1.000 87 K CA 0.701 56.793 56.287 -0.325 0.000 0.943 87 K CB 0.504 32.662 32.500 -0.570 0.000 0.950 87 K HN 0.834 nan 8.250 nan 0.000 0.485 88 T N -1.431 112.974 114.554 -0.249 0.000 3.054 88 T HA 0.198 4.549 4.350 0.001 0.000 0.259 88 T C 0.604 175.261 174.700 -0.072 0.000 1.092 88 T CA 0.179 62.213 62.100 -0.111 0.000 1.121 88 T CB 0.244 69.053 68.868 -0.099 0.000 0.912 88 T HN 0.573 nan 8.240 nan 0.000 0.489 92 D N 0.708 121.165 120.400 0.095 0.000 2.133 92 D HA -0.151 4.489 4.640 0.001 0.000 0.195 92 D C 1.987 178.349 176.300 0.104 0.000 0.997 92 D CA 2.311 56.366 54.000 0.092 0.000 0.840 92 D CB -0.249 40.587 40.800 0.060 0.000 0.947 92 D HN 0.583 nan 8.370 nan 0.000 0.452 93 A N 0.597 123.482 122.820 0.109 0.000 1.972 93 A HA -0.179 4.141 4.320 0.001 0.000 0.219 93 A C 2.125 179.792 177.584 0.138 0.000 1.169 93 A CA 1.018 53.118 52.037 0.105 0.000 0.635 93 A CB -1.029 18.034 19.000 0.105 0.000 0.810 93 A HN 0.440 nan 8.150 nan 0.000 0.446 94 W N 0.369 121.666 121.300 -0.004 0.000 2.418 94 W HA -0.067 4.593 4.660 0.001 0.000 0.292 94 W C 1.586 178.102 176.519 -0.004 0.000 1.213 94 W CA 1.249 58.587 57.345 -0.012 0.000 1.283 94 W CB -0.176 29.262 29.460 -0.037 0.000 1.119 94 W HN 0.310 nan 8.180 nan 0.000 0.542 95 L N 0.380 121.701 121.223 0.164 0.000 2.046 95 L HA -0.232 4.108 4.340 0.001 0.000 0.208 95 L C 2.505 179.375 176.870 -0.001 0.000 1.077 95 L CA 1.762 56.653 54.840 0.085 0.000 0.747 95 L CB -0.965 41.173 42.059 0.132 0.000 0.896 95 L HN -0.022 nan 8.230 nan 0.000 0.432 96 E N 0.380 120.581 120.200 0.001 0.000 2.110 96 E HA -0.263 4.088 4.350 0.001 0.000 0.193 96 E C 2.380 178.935 176.600 -0.075 0.000 0.988 96 E CA 0.922 57.311 56.400 -0.019 0.000 0.804 96 E CB 0.076 29.775 29.700 -0.001 0.000 0.745 96 E HN 0.288 nan 8.360 nan 0.000 0.458 97 R N 0.202 120.606 120.500 -0.160 0.000 2.092 97 R HA -0.099 4.241 4.340 0.001 0.000 0.231 97 R C 2.189 178.319 176.300 -0.282 0.000 1.119 97 R CA 1.221 57.169 56.100 -0.254 0.000 0.970 97 R CB -0.071 29.979 30.300 -0.417 0.000 0.864 97 R HN 0.108 nan 8.270 nan 0.000 0.440 98 V N 0.352 120.069 119.914 -0.330 0.000 2.358 98 V HA -0.185 3.936 4.120 0.001 0.000 0.246 98 V C 2.278 178.329 176.094 -0.071 0.000 1.047 98 V CA 1.561 63.716 62.300 -0.241 0.000 1.035 98 V CB -0.109 31.588 31.823 -0.211 0.000 0.658 98 V HN 0.255 nan 8.190 nan 0.000 0.452 99 V N 0.058 119.967 119.914 -0.009 0.000 2.379 99 V HA -0.198 3.923 4.120 0.001 0.000 0.245 99 V C 2.192 178.370 176.094 0.140 0.000 1.044 99 V CA 2.238 64.606 62.300 0.113 0.000 1.036 99 V CB -0.387 31.483 31.823 0.077 0.000 0.664 99 V HN 0.568 nan 8.190 nan 0.000 0.453 100 D N -0.523 119.902 120.400 0.042 0.000 2.182 100 D HA -0.211 4.430 4.640 0.001 0.000 0.201 100 D C 2.067 178.379 176.300 0.019 0.000 0.986 100 D CA 1.623 55.644 54.000 0.036 0.000 0.847 100 D CB -0.125 40.669 40.800 -0.009 0.000 0.942 100 D HN 0.545 nan 8.370 nan 0.000 0.467 101 Q N 0.791 120.575 119.800 -0.027 0.000 2.137 101 Q HA -0.052 4.288 4.340 0.001 0.000 0.198 101 Q C 1.704 177.672 176.000 -0.054 0.000 0.960 101 Q CA 1.153 56.924 55.803 -0.053 0.000 0.847 101 Q CB -0.008 28.670 28.738 -0.100 0.000 0.915 101 Q HN 0.253 nan 8.270 nan 0.000 0.448 102 E N 0.018 120.196 120.200 -0.037 0.000 2.204 102 E HA -0.191 4.160 4.350 0.001 0.000 0.195 102 E C 1.183 177.606 176.600 -0.294 0.000 0.990 102 E CA 1.172 57.479 56.400 -0.156 0.000 0.821 102 E CB -0.001 29.646 29.700 -0.089 0.000 0.750 102 E HN 0.459 nan 8.360 nan 0.000 0.477 103 D N 0.469 120.856 120.400 -0.022 0.000 2.103 103 D HA -0.054 4.586 4.640 0.001 0.000 0.199 103 D C 1.925 178.216 176.300 -0.014 0.000 0.978 103 D CA 1.369 55.410 54.000 0.067 0.000 0.829 103 D CB -0.061 40.892 40.800 0.254 0.000 0.981 103 D HN 0.082 nan 8.370 nan 0.000 0.464 104 A N 0.400 123.214 122.820 -0.011 0.000 1.978 104 A HA -0.162 4.158 4.320 0.001 0.000 0.220 104 A C 1.739 179.299 177.584 -0.040 0.000 1.170 104 A CA 1.769 53.796 52.037 -0.018 0.000 0.636 104 A CB -0.485 18.505 19.000 -0.016 0.000 0.810 104 A HN 0.212 nan 8.150 nan 0.000 0.448 105 D N -1.236 119.120 120.400 -0.072 0.000 2.349 105 D HA 0.222 4.862 4.640 0.001 0.000 0.224 105 D C 1.221 177.462 176.300 -0.098 0.000 1.029 105 D CA 1.114 55.070 54.000 -0.073 0.000 0.879 105 D CB -0.018 40.739 40.800 -0.072 0.000 0.906 105 D HN 0.633 nan 8.370 nan 0.000 0.528 106 G N 1.536 110.259 108.800 -0.129 0.000 2.165 106 G HA2 -0.315 3.645 3.960 0.001 0.000 0.226 106 G HA3 -0.315 3.645 3.960 0.001 0.000 0.226 106 G C 0.962 175.744 174.900 -0.198 0.000 1.035 106 G CA -0.168 44.861 45.100 -0.119 0.000 0.744 106 G HN 0.308 nan 8.290 nan 0.000 0.501 107 R N -1.199 119.043 120.500 -0.430 0.000 2.276 107 R HA 0.246 4.587 4.340 0.001 0.000 0.196 107 R C -0.106 175.894 176.300 -0.501 0.000 0.961 107 R CA 0.612 56.372 56.100 -0.568 0.000 1.024 107 R CB 0.193 30.013 30.300 -0.801 0.000 0.940 107 R HN 0.351 nan 8.270 nan 0.000 0.480 108 F N -0.582 119.375 119.950 0.011 0.000 2.434 108 F HA 0.384 4.912 4.527 0.000 0.000 0.355 108 F C 0.809 176.614 175.800 0.008 0.000 1.115 108 F CA -1.655 56.351 58.000 0.010 0.000 1.010 108 F CB 1.328 40.333 39.000 0.008 0.000 1.234 108 F HN -0.156 nan 8.300 nan 0.000 0.439 109 A N 1.741 124.661 122.820 0.167 0.000 2.121 109 A HA 0.130 4.451 4.320 0.001 0.000 0.218 109 A C 1.010 178.648 177.584 0.090 0.000 1.154 109 A CA 1.516 53.611 52.037 0.096 0.000 0.679 109 A CB -0.573 18.467 19.000 0.066 0.000 0.795 109 A HN 0.672 nan 8.150 nan 0.000 0.458 110 T N -6.708 107.911 114.554 0.108 0.000 2.883 110 T HA 0.534 4.884 4.350 0.001 0.000 0.301 110 T C -2.511 172.217 174.700 0.048 0.000 1.158 110 T CA -1.412 60.726 62.100 0.064 0.000 1.007 110 T CB 1.668 70.559 68.868 0.038 0.000 1.186 110 T HN -0.139 nan 8.240 nan 0.000 0.499 111 P HA -0.103 nan 4.420 nan 0.000 0.216 111 P C 1.355 178.622 177.300 -0.055 0.000 1.153 111 P CA 1.161 64.256 63.100 -0.009 0.000 0.858 111 P CB 0.185 31.882 31.700 -0.006 0.000 0.789 112 E N -0.121 120.053 120.200 -0.043 0.000 2.152 112 E HA -0.100 4.251 4.350 0.001 0.000 0.192 112 E C 1.935 178.472 176.600 -0.105 0.000 0.983 112 E CA 1.264 57.627 56.400 -0.062 0.000 0.818 112 E CB -1.078 28.601 29.700 -0.035 0.000 0.758 112 E HN 0.071 nan 8.360 nan 0.000 0.467 113 A N 1.068 123.836 122.820 -0.086 0.000 1.908 113 A HA -0.236 4.084 4.320 0.001 0.000 0.218 113 A C 2.173 179.471 177.584 -0.477 0.000 1.181 113 A CA 1.908 53.875 52.037 -0.117 0.000 0.627 113 A CB -0.594 18.446 19.000 0.067 0.000 0.818 113 A HN 0.274 nan 8.150 nan 0.000 0.445 114 K N -0.363 119.662 120.400 -0.625 0.000 1.985 114 K HA -0.105 4.216 4.320 0.001 0.000 0.210 114 K C 2.225 178.479 176.600 -0.576 0.000 1.047 114 K CA 1.344 56.997 56.287 -1.057 0.000 0.932 114 K CB -0.395 31.831 32.500 -0.457 0.000 0.716 114 K HN 0.340 nan 8.250 nan 0.000 0.439 115 A N 1.105 123.748 122.820 -0.294 0.000 1.883 115 A HA -0.164 4.156 4.320 0.001 0.000 0.217 115 A C 2.357 179.850 177.584 -0.151 0.000 1.186 115 A CA 2.136 54.071 52.037 -0.171 0.000 0.624 115 A CB -1.005 17.932 19.000 -0.104 0.000 0.822 115 A HN 0.537 nan 8.150 nan 0.000 0.444 116 A N 0.236 122.962 122.820 -0.157 0.000 1.892 116 A HA -0.292 4.028 4.320 0.001 0.000 0.218 116 A C 1.977 179.503 177.584 -0.097 0.000 1.188 116 A CA 2.367 54.340 52.037 -0.106 0.000 0.631 116 A CB -0.915 18.035 19.000 -0.084 0.000 0.822 116 A HN 0.677 nan 8.150 nan 0.000 0.447 117 N N -0.390 118.195 118.700 -0.191 0.000 2.120 117 N HA -0.187 4.553 4.740 0.001 0.000 0.188 117 N C 1.561 177.053 175.510 -0.029 0.000 1.024 117 N CA 1.756 54.742 53.050 -0.106 0.000 0.852 117 N CB -0.239 38.098 38.487 -0.251 0.000 1.003 117 N HN 0.435 nan 8.380 nan 0.000 0.424 118 D N 0.147 120.493 120.400 -0.090 0.000 2.084 118 D HA -0.121 4.520 4.640 0.001 0.000 0.194 118 D C 1.597 177.920 176.300 0.038 0.000 0.990 118 D CA 1.169 55.159 54.000 -0.016 0.000 0.826 118 D CB -0.019 40.751 40.800 -0.050 0.000 0.971 118 D HN 0.269 nan 8.370 nan 0.000 0.453 119 K N -0.342 120.067 120.400 0.015 0.000 2.063 119 K HA -0.080 4.240 4.320 0.001 0.000 0.208 119 K C 2.187 178.853 176.600 0.110 0.000 1.048 119 K CA 1.238 57.551 56.287 0.045 0.000 0.928 119 K CB -0.370 32.132 32.500 0.004 0.000 0.713 119 K HN 0.164 nan 8.250 nan 0.000 0.442 120 G N 1.257 110.123 108.800 0.110 0.000 2.432 120 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 120 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 120 G C 1.493 176.625 174.900 0.386 0.000 1.135 120 G CA 0.654 45.877 45.100 0.204 0.000 0.767 120 G HN 0.242 nan 8.290 nan 0.000 0.550 121 R N 0.265 120.937 120.500 0.287 0.000 2.075 121 R HA 0.052 4.393 4.340 0.001 0.000 0.232 121 R C 2.644 179.147 176.300 0.338 0.000 1.126 121 R CA 0.926 57.220 56.100 0.324 0.000 0.963 121 R CB -0.207 30.220 30.300 0.211 0.000 0.858 121 R HN 0.255 nan 8.270 nan 0.000 0.435 122 R N -0.508 120.134 120.500 0.237 0.000 2.148 122 R HA -0.103 4.237 4.340 0.001 0.000 0.223 122 R C 2.062 178.454 176.300 0.153 0.000 1.088 122 R CA 1.137 57.343 56.100 0.175 0.000 0.985 122 R CB -0.416 29.954 30.300 0.118 0.000 0.880 122 R HN 0.222 nan 8.270 nan 0.000 0.451 123 F N 1.012 120.980 119.950 0.029 0.000 2.091 123 F HA -0.253 4.274 4.527 0.001 0.000 0.299 123 F C 1.545 177.230 175.800 -0.192 0.000 1.103 123 F CA 1.521 59.458 58.000 -0.106 0.000 1.228 123 F CB -0.350 38.553 39.000 -0.161 0.000 0.984 123 F HN -0.146 nan 8.300 nan 0.000 0.477 124 F N 0.230 120.079 119.950 -0.169 0.000 2.163 124 F HA 0.019 4.546 4.527 0.000 0.000 0.297 124 F C 2.606 178.196 175.800 -0.351 0.000 1.094 124 F CA 1.186 58.988 58.000 -0.330 0.000 1.290 124 F CB -1.314 37.679 39.000 -0.012 0.000 1.017 124 F HN 0.070 nan 8.300 nan 0.000 0.483 125 A N -0.571 122.295 122.820 0.077 0.000 1.908 125 A HA -0.139 4.182 4.320 0.001 0.000 0.218 125 A C 1.145 178.673 177.584 -0.093 0.000 1.181 125 A CA 1.436 53.500 52.037 0.045 0.000 0.627 125 A CB -0.783 18.342 19.000 0.208 0.000 0.818 125 A HN 0.182 nan 8.150 nan 0.000 0.445 129 R N 1.013 121.476 120.500 -0.063 0.000 2.148 129 R HA 0.050 4.390 4.340 0.001 0.000 0.227 129 R C 1.645 177.910 176.300 -0.058 0.000 1.103 129 R CA 1.634 57.713 56.100 -0.035 0.000 0.983 129 R CB 0.520 30.820 30.300 -0.001 0.000 0.874 129 R HN 0.029 nan 8.270 nan 0.000 0.451 130 V N -1.668 118.189 119.914 -0.095 0.000 3.054 130 V HA -0.028 4.092 4.120 0.001 0.000 0.227 130 V C 1.908 177.942 176.094 -0.101 0.000 1.252 130 V CA 0.949 63.199 62.300 -0.084 0.000 1.279 130 V CB 0.473 32.249 31.823 -0.078 0.000 1.118 130 V HN 0.190 nan 8.190 nan 0.000 0.504 131 S N 0.188 115.798 115.700 -0.150 0.000 2.335 131 S HA -0.055 4.415 4.470 0.001 0.000 0.216 131 S C 1.850 176.372 174.600 -0.130 0.000 1.032 131 S CA 1.784 59.894 58.200 -0.150 0.000 1.000 131 S CB -0.283 62.794 63.200 -0.205 0.000 0.928 131 S HN 0.418 nan 8.310 nan 0.000 0.434 132 L N 0.520 121.645 121.223 -0.162 0.000 2.341 132 L HA 0.233 4.574 4.340 0.001 0.000 0.214 132 L C 0.772 177.605 176.870 -0.061 0.000 1.115 132 L CA 0.265 55.038 54.840 -0.111 0.000 0.820 132 L CB -0.204 41.775 42.059 -0.134 0.000 0.944 132 L HN 0.220 nan 8.230 nan 0.000 0.452 133 K N 1.699 122.055 120.400 -0.073 0.000 3.096 133 K HA -0.189 4.131 4.320 0.001 0.000 0.266 133 K C -0.136 176.407 176.600 -0.095 0.000 1.043 133 K CA 1.075 57.330 56.287 -0.054 0.000 0.758 133 K CB -1.425 31.073 32.500 -0.003 0.000 1.260 133 K HN 0.648 nan 8.250 nan 0.000 0.481 134 D N -1.078 119.227 120.400 -0.158 0.000 2.673 134 D HA -0.005 4.635 4.640 0.001 0.000 0.278 134 D C 0.730 176.822 176.300 -0.347 0.000 1.393 134 D CA 0.009 53.863 54.000 -0.243 0.000 0.805 134 D CB 0.173 40.997 40.800 0.041 0.000 1.110 134 D HN 0.184 nan 8.370 nan 0.000 0.476 135 D N 1.421 121.608 120.400 -0.355 0.000 2.144 135 D HA -0.282 4.359 4.640 0.001 0.000 0.199 135 D C 1.682 177.958 176.300 -0.039 0.000 0.984 135 D CA 1.657 55.642 54.000 -0.026 0.000 0.834 135 D CB -0.893 39.959 40.800 0.086 0.000 0.955 135 D HN 0.454 nan 8.370 nan 0.000 0.465 136 H N 0.818 119.948 119.070 0.099 0.000 2.319 136 H HA -0.118 4.438 4.556 0.001 0.000 0.297 136 H C 2.004 177.366 175.328 0.057 0.000 1.097 136 H CA 1.930 58.006 56.048 0.047 0.000 1.285 136 H CB -1.168 28.612 29.762 0.030 0.000 1.368 136 H HN 0.270 nan 8.280 nan 0.000 0.495 137 Q N -0.662 119.407 119.800 0.448 0.000 2.123 137 Q HA -0.036 4.305 4.340 0.001 0.000 0.199 137 Q C 0.729 176.837 176.000 0.179 0.000 0.966 137 Q CA 0.571 56.549 55.803 0.291 0.000 0.845 137 Q CB -0.116 28.799 28.738 0.295 0.000 0.907 137 Q HN 0.502 nan 8.270 nan 0.000 0.439 141 K N 0.542 120.990 120.400 0.080 0.000 2.148 141 K HA -0.112 4.208 4.320 0.001 0.000 0.204 141 K C 1.843 178.516 176.600 0.122 0.000 1.050 141 K CA 1.461 57.802 56.287 0.090 0.000 0.942 141 K CB -0.071 32.465 32.500 0.059 0.000 0.724 141 K HN 0.437 nan 8.250 nan 0.000 0.446 142 Q N 0.634 120.446 119.800 0.019 0.000 2.084 142 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 142 Q C 2.347 178.550 176.000 0.338 0.000 0.978 142 Q CA 1.164 57.020 55.803 0.089 0.000 0.844 142 Q CB -0.731 27.920 28.738 -0.145 0.000 0.898 142 Q HN 0.136 nan 8.270 nan 0.000 0.426 143 V N 0.349 120.465 119.914 0.337 0.000 2.380 143 V HA -0.278 3.842 4.120 0.001 0.000 0.251 143 V C 1.994 178.141 176.094 0.088 0.000 1.063 143 V CA 1.768 64.259 62.300 0.318 0.000 1.055 143 V CB -0.758 31.215 31.823 0.250 0.000 0.657 143 V HN 0.288 nan 8.190 nan 0.000 0.455 144 Y N -0.874 119.439 120.300 0.023 0.000 2.314 144 Y HA -0.109 4.442 4.550 0.001 0.000 0.293 144 Y C 2.263 178.142 175.900 -0.034 0.000 1.129 144 Y CA 1.360 59.429 58.100 -0.052 0.000 1.201 144 Y CB -0.058 38.390 38.460 -0.020 0.000 0.999 144 Y HN 0.144 nan 8.280 nan 0.000 0.541 145 L N 0.193 121.525 121.223 0.182 0.000 2.012 145 L HA -0.310 4.030 4.340 0.001 0.000 0.210 145 L C 2.424 179.344 176.870 0.084 0.000 1.073 145 L CA 1.640 56.562 54.840 0.136 0.000 0.748 145 L CB -0.442 41.719 42.059 0.169 0.000 0.891 145 L HN 0.271 nan 8.230 nan 0.000 0.431 146 N N -0.219 118.526 118.700 0.076 0.000 2.104 146 N HA -0.181 4.559 4.740 0.001 0.000 0.190 146 N C 1.732 177.188 175.510 -0.090 0.000 1.024 146 N CA 1.951 54.985 53.050 -0.026 0.000 0.853 146 N CB -0.244 38.131 38.487 -0.188 0.000 1.008 146 N HN 0.245 nan 8.380 nan 0.000 0.424 147 V N 0.632 120.325 119.914 -0.369 0.000 2.287 147 V HA -0.170 3.951 4.120 0.001 0.000 0.248 147 V C 2.502 178.493 176.094 -0.172 0.000 1.053 147 V CA 2.012 63.946 62.300 -0.609 0.000 1.027 147 V CB -1.292 29.985 31.823 -0.910 0.000 0.646 147 V HN 0.452 nan 8.190 nan 0.000 0.447 148 G N -0.199 108.552 108.800 -0.082 0.000 2.418 148 G HA2 -0.365 3.596 3.960 0.001 0.000 0.217 148 G HA3 -0.365 3.596 3.960 0.001 0.000 0.217 148 G C 1.423 176.335 174.900 0.021 0.000 1.158 148 G CA 1.232 46.329 45.100 -0.005 0.000 0.771 148 G HN 0.595 nan 8.290 nan 0.000 0.545 149 N N -0.550 118.176 118.700 0.043 0.000 2.120 149 N HA -0.123 4.618 4.740 0.001 0.000 0.188 149 N C 1.861 177.416 175.510 0.075 0.000 1.024 149 N CA 1.242 54.326 53.050 0.057 0.000 0.852 149 N CB -0.316 38.216 38.487 0.075 0.000 1.003 149 N HN 0.244 nan 8.380 nan 0.000 0.424 150 F N 0.956 120.871 119.950 -0.059 0.000 2.075 150 F HA -0.017 4.510 4.527 0.001 0.000 0.297 150 F C 1.816 177.583 175.800 -0.055 0.000 1.113 150 F CA 1.252 59.226 58.000 -0.044 0.000 1.218 150 F CB -0.388 38.641 39.000 0.048 0.000 0.984 150 F HN 0.061 nan 8.300 nan 0.000 0.472 151 L N -0.541 120.693 121.223 0.019 0.000 2.079 151 L HA -0.221 4.119 4.340 0.001 0.000 0.210 151 L C 2.359 179.145 176.870 -0.140 0.000 1.081 151 L CA 0.935 55.724 54.840 -0.086 0.000 0.752 151 L CB -0.781 41.264 42.059 -0.022 0.000 0.896 151 L HN 0.277 nan 8.230 nan 0.000 0.433 152 L N -0.047 121.119 121.223 -0.094 0.000 2.044 152 L HA 0.026 4.366 4.340 0.001 0.000 0.205 152 L C 2.400 179.193 176.870 -0.130 0.000 1.075 152 L CA 1.930 56.717 54.840 -0.087 0.000 0.747 152 L CB -1.094 40.940 42.059 -0.043 0.000 0.903 152 L HN 0.105 nan 8.230 nan 0.000 0.435 153 G N -0.335 108.371 108.800 -0.156 0.000 2.529 153 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 153 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 153 G C 1.583 176.326 174.900 -0.262 0.000 1.177 153 G CA 2.008 46.994 45.100 -0.190 0.000 0.773 153 G HN 0.498 nan 8.290 nan 0.000 0.573 154 V N -1.043 118.621 119.914 -0.418 0.000 2.515 154 V HA 0.177 4.298 4.120 0.001 0.000 0.250 154 V C 2.931 178.876 176.094 -0.249 0.000 1.058 154 V CA 1.791 63.846 62.300 -0.408 0.000 1.064 154 V CB -0.985 30.482 31.823 -0.594 0.000 0.675 154 V HN 0.443 nan 8.190 nan 0.000 0.461 155 A N 1.258 123.955 122.820 -0.205 0.000 1.902 155 A HA 0.301 4.622 4.320 0.001 0.000 0.217 155 A C 1.849 179.374 177.584 -0.099 0.000 1.181 155 A CA 1.341 53.296 52.037 -0.135 0.000 0.623 155 A CB -0.992 17.944 19.000 -0.108 0.000 0.818 155 A HN 1.070 nan 8.150 nan 0.000 0.443 159 L N 0.927 122.088 121.223 -0.103 0.000 2.416 159 L HA 0.584 4.925 4.340 0.001 0.000 0.262 159 L C -0.516 176.259 176.870 -0.158 0.000 1.093 159 L CA -0.999 53.718 54.840 -0.205 0.000 0.801 159 L CB 1.007 42.911 42.059 -0.259 0.000 1.191 159 L HN -0.050 nan 8.230 nan 0.000 0.459 160 D N 0.593 120.908 120.400 -0.142 0.000 2.198 160 D HA 0.704 5.345 4.640 0.001 0.000 0.247 160 D C -0.546 175.776 176.300 0.037 0.000 1.010 160 D CA -0.119 53.817 54.000 -0.107 0.000 0.880 160 D CB 2.311 43.070 40.800 -0.067 0.000 1.209 160 D HN 0.613 nan 8.370 nan 0.000 0.451 161 A N 0.637 123.441 122.820 -0.027 0.000 2.568 161 A HA 0.753 5.074 4.320 0.001 0.000 0.291 161 A C -1.583 176.058 177.584 0.094 0.000 1.159 161 A CA -0.730 51.386 52.037 0.133 0.000 0.679 161 A CB 2.020 21.035 19.000 0.026 0.000 1.285 161 A HN 0.387 nan 8.150 nan 0.000 0.428 162 V N 0.840 120.856 119.914 0.170 0.000 2.924 162 V HA 0.706 4.827 4.120 0.001 0.000 0.300 162 V C -3.028 173.123 176.094 0.095 0.000 1.227 162 V CA -1.711 60.655 62.300 0.111 0.000 0.954 162 V CB 2.841 34.759 31.823 0.159 0.000 1.055 162 V HN 0.775 nan 8.190 nan 0.000 0.429 163 P HA 0.483 nan 4.420 nan 0.000 0.293 163 P C -0.884 176.445 177.300 0.049 0.000 1.313 163 P CA -0.133 62.978 63.100 0.020 0.000 0.787 163 P CB 0.926 32.618 31.700 -0.013 0.000 0.910 164 I N 3.601 124.193 120.570 0.037 0.000 2.355 164 I HA 0.224 4.395 4.170 0.001 0.000 0.288 164 I C 1.187 177.415 176.117 0.186 0.000 0.999 164 I CA -0.329 61.019 61.300 0.080 0.000 1.163 164 I CB 1.752 39.767 38.000 0.026 0.000 1.316 164 I HN 0.289 nan 8.210 nan 0.000 0.454 165 E N 3.988 124.298 120.200 0.183 0.000 2.415 165 E HA 0.064 4.415 4.350 0.001 0.000 0.197 165 E C 1.336 177.896 176.600 -0.067 0.000 1.007 165 E CA -0.123 56.390 56.400 0.188 0.000 0.890 165 E CB 0.512 30.271 29.700 0.099 0.000 0.891 165 E HN 0.794 nan 8.360 nan 0.000 0.496 166 G N 2.222 110.940 108.800 -0.137 0.000 3.008 166 G HA2 0.307 4.267 3.960 0.001 0.000 0.272 166 G HA3 0.307 4.267 3.960 0.001 0.000 0.272 166 G C -0.437 173.898 174.900 -0.941 0.000 0.764 166 G CA -0.021 44.609 45.100 -0.783 0.000 2.029 166 G HN 0.119 nan 8.290 nan 0.000 0.587 167 F N -1.225 118.111 119.950 -1.022 0.000 2.713 167 F HA 0.532 5.059 4.527 0.001 0.000 0.311 167 F C -1.258 174.483 175.800 -0.098 0.000 1.141 167 F CA -1.851 55.908 58.000 -0.403 0.000 0.939 167 F CB 1.485 40.378 39.000 -0.177 0.000 1.325 167 F HN 0.015 nan 8.300 nan 0.000 0.453 168 D N 1.599 122.100 120.400 0.169 0.000 2.411 168 D HA 0.394 5.034 4.640 0.001 0.000 0.225 168 D C 0.943 177.300 176.300 0.095 0.000 1.156 168 D CA 0.358 54.410 54.000 0.087 0.000 0.874 168 D CB 1.790 42.686 40.800 0.160 0.000 1.034 168 D HN 0.829 nan 8.370 nan 0.000 0.502 169 A N 4.124 126.873 122.820 -0.118 0.000 1.933 169 A HA -0.183 4.137 4.320 0.001 0.000 0.218 169 A C 1.941 179.594 177.584 0.115 0.000 1.175 169 A CA 1.295 53.369 52.037 0.062 0.000 0.628 169 A CB -0.270 18.688 19.000 -0.071 0.000 0.814 169 A HN 0.682 nan 8.150 nan 0.000 0.444 170 E N -0.460 119.775 120.200 0.059 0.000 2.038 170 E HA -0.154 4.196 4.350 0.001 0.000 0.195 170 E C 1.971 178.619 176.600 0.080 0.000 1.000 170 E CA 1.604 58.039 56.400 0.059 0.000 0.803 170 E CB -0.164 29.557 29.700 0.034 0.000 0.750 170 E HN 0.352 nan 8.360 nan 0.000 0.448 171 V N 0.975 120.945 119.914 0.093 0.000 2.295 171 V HA -0.247 3.874 4.120 0.001 0.000 0.246 171 V C 2.319 178.489 176.094 0.126 0.000 1.049 171 V CA 1.401 63.758 62.300 0.094 0.000 1.024 171 V CB -0.464 31.419 31.823 0.099 0.000 0.648 171 V HN 0.315 nan 8.190 nan 0.000 0.447 172 L N 0.477 121.820 121.223 0.199 0.000 2.017 172 L HA -0.165 4.175 4.340 0.001 0.000 0.208 172 L C 2.093 179.119 176.870 0.261 0.000 1.073 172 L CA 2.047 57.042 54.840 0.259 0.000 0.745 172 L CB -1.110 41.138 42.059 0.314 0.000 0.894 172 L HN 0.310 nan 8.230 nan 0.000 0.432 173 D N -0.224 120.296 120.400 0.199 0.000 2.104 173 D HA -0.185 4.455 4.640 0.001 0.000 0.194 173 D C 2.189 178.566 176.300 0.129 0.000 0.994 173 D CA 1.660 55.757 54.000 0.163 0.000 0.830 173 D CB -0.245 40.624 40.800 0.116 0.000 0.959 173 D HN 0.470 nan 8.370 nan 0.000 0.452 174 A N 0.533 123.404 122.820 0.086 0.000 1.930 174 A HA -0.181 4.140 4.320 0.001 0.000 0.217 174 A C 2.098 179.677 177.584 -0.008 0.000 1.175 174 A CA 1.751 53.810 52.037 0.037 0.000 0.627 174 A CB -0.464 18.549 19.000 0.022 0.000 0.815 174 A HN 0.144 nan 8.150 nan 0.000 0.443 175 E N -0.797 119.386 120.200 -0.027 0.000 2.150 175 E HA -0.102 4.248 4.350 0.001 0.000 0.193 175 E C 0.735 177.059 176.600 -0.460 0.000 0.985 175 E CA 1.213 57.472 56.400 -0.236 0.000 0.814 175 E CB -0.318 29.224 29.700 -0.264 0.000 0.752 175 E HN 0.598 nan 8.360 nan 0.000 0.466 176 F N -0.902 119.049 119.950 0.002 0.000 2.654 176 F HA 0.372 4.899 4.527 0.001 0.000 0.303 176 F C 1.287 177.081 175.800 -0.010 0.000 1.099 176 F CA 0.189 58.183 58.000 -0.009 0.000 1.270 176 F CB 0.881 39.871 39.000 -0.018 0.000 1.024 176 F HN 0.102 nan 8.300 nan 0.000 0.548 177 G N 1.349 110.205 108.800 0.093 0.000 2.356 177 G HA2 -0.306 3.654 3.960 0.001 0.000 0.296 177 G HA3 -0.306 3.654 3.960 0.001 0.000 0.296 177 G C 1.038 175.985 174.900 0.080 0.000 1.022 177 G CA 0.569 45.707 45.100 0.063 0.000 0.961 177 G HN 0.483 nan 8.290 nan 0.000 0.510 178 L N -1.052 120.235 121.223 0.107 0.000 2.156 178 L HA 0.008 4.348 4.340 0.001 0.000 0.208 178 L C 2.793 179.709 176.870 0.076 0.000 1.095 178 L CA 1.812 56.717 54.840 0.108 0.000 0.770 178 L CB -0.352 41.782 42.059 0.125 0.000 0.914 178 L HN 0.442 nan 8.230 nan 0.000 0.439 179 K N 0.646 121.075 120.400 0.049 0.000 2.026 179 K HA -0.189 4.131 4.320 0.001 0.000 0.208 179 K C 2.078 178.672 176.600 -0.010 0.000 1.048 179 K CA 1.588 57.883 56.287 0.014 0.000 0.929 179 K CB 0.046 32.555 32.500 0.014 0.000 0.713 179 K HN 0.329 nan 8.250 nan 0.000 0.439 180 E N 0.751 120.952 120.200 0.003 0.000 2.204 180 E HA -0.204 4.146 4.350 0.001 0.000 0.194 180 E C 1.345 177.936 176.600 -0.015 0.000 0.989 180 E CA 1.171 57.567 56.400 -0.007 0.000 0.824 180 E CB -0.075 29.627 29.700 0.003 0.000 0.756 180 E HN 0.304 nan 8.360 nan 0.000 0.477 181 K N 0.006 120.409 120.400 0.006 0.000 2.418 181 K HA 0.070 4.390 4.320 0.001 0.000 0.195 181 K C 0.907 177.432 176.600 -0.124 0.000 1.035 181 K CA 0.598 56.899 56.287 0.024 0.000 1.003 181 K CB 0.246 32.814 32.500 0.112 0.000 0.793 181 K HN 0.353 nan 8.250 nan 0.000 0.494 182 G N 0.138 108.811 108.800 -0.212 0.000 2.134 182 G HA2 -0.230 3.730 3.960 0.001 0.000 0.209 182 G HA3 -0.230 3.730 3.960 0.001 0.000 0.209 182 G C -0.553 173.922 174.900 -0.708 0.000 0.993 182 G CA -0.362 44.455 45.100 -0.472 0.000 0.669 182 G HN 0.189 nan 8.290 nan 0.000 0.519 183 Y N -0.828 119.400 120.300 -0.121 0.000 2.605 183 Y HA 0.815 5.365 4.550 0.001 0.000 0.343 183 Y C 0.378 176.245 175.900 -0.054 0.000 1.036 183 Y CA -0.493 57.538 58.100 -0.115 0.000 1.065 183 Y CB 2.318 40.687 38.460 -0.152 0.000 1.288 183 Y HN 0.147 nan 8.280 nan 0.000 0.481 184 T N 1.096 115.737 114.554 0.144 0.000 2.952 184 T HA 0.462 4.812 4.350 0.001 0.000 0.305 184 T C -1.003 173.776 174.700 0.133 0.000 1.064 184 T CA -0.839 61.329 62.100 0.114 0.000 1.008 184 T CB 0.480 69.393 68.868 0.075 0.000 1.078 184 T HN 0.733 nan 8.240 nan 0.000 0.459 185 S N 4.412 120.205 115.700 0.155 0.000 2.580 185 S HA 0.517 4.988 4.470 0.001 0.000 0.274 185 S C 0.825 175.599 174.600 0.290 0.000 1.329 185 S CA -0.709 57.605 58.200 0.191 0.000 1.036 185 S CB 0.883 64.214 63.200 0.218 0.000 0.919 185 S HN 0.697 nan 8.310 nan 0.000 0.515 186 L N 1.286 122.690 121.223 0.301 0.000 2.713 186 L HA 0.377 4.717 4.340 0.001 0.000 0.223 186 L C -0.703 176.405 176.870 0.396 0.000 1.040 186 L CA 0.022 55.054 54.840 0.320 0.000 0.894 186 L CB 0.583 42.771 42.059 0.214 0.000 1.361 186 L HN 0.517 nan 8.230 nan 0.000 0.490 187 V N 0.338 120.355 119.914 0.171 0.000 2.888 187 V HA 0.419 4.539 4.120 0.001 0.000 0.309 187 V C -0.752 175.261 176.094 -0.135 0.000 1.114 187 V CA -0.709 61.599 62.300 0.014 0.000 0.940 187 V CB 2.776 34.418 31.823 -0.303 0.000 1.021 187 V HN -0.233 nan 8.190 nan 0.000 0.426 188 V N 4.210 123.936 119.914 -0.314 0.000 2.417 188 V HA 0.557 4.678 4.120 0.001 0.000 0.291 188 V C -0.476 175.549 176.094 -0.115 0.000 1.024 188 V CA -0.522 61.586 62.300 -0.320 0.000 0.861 188 V CB 1.948 33.421 31.823 -0.583 0.000 0.985 188 V HN 0.624 nan 8.190 nan 0.000 0.436 189 V N 7.329 127.232 119.914 -0.019 0.000 2.357 189 V HA 0.354 4.475 4.120 0.001 0.000 0.281 189 V C -2.533 173.575 176.094 0.024 0.000 1.015 189 V CA -1.880 60.460 62.300 0.067 0.000 0.827 189 V CB 1.707 33.672 31.823 0.237 0.000 1.018 189 V HN 0.711 nan 8.190 nan 0.000 0.432 190 P HA 0.301 nan 4.420 nan 0.000 0.276 190 P C -0.737 176.457 177.300 -0.175 0.000 1.230 190 P CA 0.048 63.008 63.100 -0.234 0.000 0.776 190 P CB 1.115 32.560 31.700 -0.426 0.000 0.888 191 V N 2.852 122.635 119.914 -0.218 0.000 2.709 191 V HA 0.899 5.020 4.120 0.001 0.000 0.308 191 V C 0.599 176.614 176.094 -0.132 0.000 1.062 191 V CA 0.019 62.275 62.300 -0.074 0.000 0.901 191 V CB 1.582 33.405 31.823 -0.000 0.000 1.003 191 V HN 0.900 nan 8.190 nan 0.000 0.425 192 G N 2.902 111.697 108.800 -0.007 0.000 2.498 192 G HA2 0.328 4.288 3.960 0.001 0.000 0.181 192 G HA3 0.328 4.288 3.960 0.001 0.000 0.181 192 G C -1.510 173.296 174.900 -0.157 0.000 1.169 192 G CA -0.565 44.518 45.100 -0.029 0.000 0.992 192 G HN 0.608 nan 8.290 nan 0.000 0.490 193 H N 0.885 120.116 119.070 0.268 0.000 2.600 193 H HA 0.382 4.938 4.556 0.001 0.000 0.357 193 H C -0.319 175.051 175.328 0.070 0.000 1.106 193 H CA -0.402 55.716 56.048 0.117 0.000 1.193 193 H CB 1.576 31.338 29.762 -0.001 0.000 1.594 193 H HN 0.792 nan 8.280 nan 0.000 0.526 194 H N 0.706 119.815 119.070 0.065 0.000 2.679 194 H HA 0.171 4.727 4.556 0.001 0.000 0.369 194 H C 0.006 175.322 175.328 -0.020 0.000 1.178 194 H CA -0.307 55.686 56.048 -0.092 0.000 1.419 194 H CB 0.791 30.509 29.762 -0.074 0.000 1.458 194 H HN 0.527 nan 8.280 nan 0.000 0.605 195 S N 0.762 116.442 115.700 -0.033 0.000 2.669 195 S HA 0.126 4.597 4.470 0.001 0.000 0.270 195 S C 1.560 176.115 174.600 -0.075 0.000 1.225 195 S CA -0.283 57.870 58.200 -0.078 0.000 0.991 195 S CB 1.083 64.256 63.200 -0.046 0.000 0.987 195 S HN 0.770 nan 8.310 nan 0.000 0.552 196 V N -1.358 118.496 119.914 -0.099 0.000 3.140 196 V HA 0.022 4.143 4.120 0.001 0.000 0.269 196 V C 1.267 177.186 176.094 -0.292 0.000 1.149 196 V CA 1.743 63.983 62.300 -0.099 0.000 1.162 196 V CB -1.380 30.413 31.823 -0.051 0.000 0.756 196 V HN 0.890 nan 8.190 nan 0.000 0.523 197 E N 0.264 120.235 120.200 -0.382 0.000 2.501 197 E HA 0.103 4.454 4.350 0.001 0.000 0.201 197 E C 0.058 176.092 176.600 -0.943 0.000 1.016 197 E CA 0.040 55.950 56.400 -0.815 0.000 0.920 197 E CB 0.276 29.784 29.700 -0.319 0.000 1.023 197 E HN 0.644 nan 8.360 nan 0.000 0.474 198 D N -0.163 119.929 120.400 -0.514 0.000 2.435 198 D HA 0.009 4.649 4.640 0.001 0.000 0.230 198 D C 0.041 176.157 176.300 -0.307 0.000 1.215 198 D CA -0.118 53.712 54.000 -0.284 0.000 0.947 198 D CB 0.051 40.809 40.800 -0.071 0.000 1.048 198 D HN -0.072 nan 8.370 nan 0.000 0.512 199 F N 1.966 121.903 119.950 -0.023 0.000 2.710 199 F HA 0.072 4.599 4.527 0.001 0.000 0.298 199 F C 2.124 177.851 175.800 -0.122 0.000 1.137 199 F CA -0.106 57.856 58.000 -0.064 0.000 1.444 199 F CB -0.471 38.507 39.000 -0.036 0.000 1.111 199 F HN 0.326 nan 8.300 nan 0.000 0.580 200 N N 1.186 119.900 118.700 0.024 0.000 2.258 200 N HA -0.178 4.562 4.740 0.001 0.000 0.187 200 N C 1.898 177.158 175.510 -0.418 0.000 1.012 200 N CA 1.151 54.155 53.050 -0.077 0.000 0.870 200 N CB -0.194 38.326 38.487 0.056 0.000 0.977 200 N HN 0.220 nan 8.380 nan 0.000 0.434 201 A N -0.717 121.742 122.820 -0.602 0.000 2.070 201 A HA 0.074 4.395 4.320 0.001 0.000 0.220 201 A C 2.008 179.311 177.584 -0.468 0.000 1.159 201 A CA 1.443 52.903 52.037 -0.962 0.000 0.656 201 A CB -0.740 17.804 19.000 -0.760 0.000 0.800 201 A HN 0.369 nan 8.150 nan 0.000 0.453 202 G N -1.181 107.492 108.800 -0.211 0.000 3.088 202 G HA2 0.406 4.367 3.960 0.001 0.000 0.217 202 G HA3 0.406 4.367 3.960 0.001 0.000 0.217 202 G C 0.360 175.203 174.900 -0.095 0.000 1.159 202 G CA -0.281 44.762 45.100 -0.095 0.000 0.760 202 G HN 0.355 nan 8.290 nan 0.000 0.550 203 L N 1.706 122.852 121.223 -0.129 0.000 2.343 203 L HA 0.389 4.729 4.340 0.001 0.000 0.275 203 L C -1.763 175.053 176.870 -0.091 0.000 1.056 203 L CA -1.926 52.861 54.840 -0.087 0.000 0.804 203 L CB 1.481 43.502 42.059 -0.062 0.000 1.203 203 L HN -0.035 nan 8.230 nan 0.000 0.440 204 P HA 0.212 nan 4.420 nan 0.000 0.276 204 P C -1.058 176.226 177.300 -0.027 0.000 1.244 204 P CA -0.595 62.479 63.100 -0.043 0.000 0.801 204 P CB 0.688 32.371 31.700 -0.028 0.000 1.006 205 K N 0.352 120.744 120.400 -0.014 0.000 2.258 205 K HA 0.385 4.706 4.320 0.001 0.000 0.264 205 K C 0.249 176.854 176.600 0.007 0.000 1.007 205 K CA -0.105 56.186 56.287 0.007 0.000 0.941 205 K CB 0.417 32.929 32.500 0.019 0.000 0.966 205 K HN 0.371 nan 8.250 nan 0.000 0.480 206 S N 1.872 117.581 115.700 0.014 0.000 2.594 206 S HA 0.456 4.926 4.470 0.001 0.000 0.296 206 S C -1.192 173.419 174.600 0.017 0.000 1.124 206 S CA -0.929 57.278 58.200 0.012 0.000 1.011 206 S CB 0.664 63.870 63.200 0.010 0.000 1.016 206 S HN 0.464 nan 8.310 nan 0.000 0.485 207 R N 2.933 123.442 120.500 0.015 0.000 2.771 207 R HA 0.477 4.817 4.340 0.001 0.000 0.274 207 R C -0.728 175.580 176.300 0.014 0.000 0.987 207 R CA -0.842 55.269 56.100 0.017 0.000 0.908 207 R CB 1.077 31.388 30.300 0.018 0.000 1.213 207 R HN 0.663 nan 8.270 nan 0.000 0.468 208 L N 3.295 124.527 121.223 0.015 0.000 2.483 208 L HA 0.158 4.498 4.340 0.001 0.000 0.275 208 L C -1.444 175.433 176.870 0.012 0.000 1.220 208 L CA -1.233 53.615 54.840 0.013 0.000 0.833 208 L CB -0.055 42.013 42.059 0.014 0.000 1.102 208 L HN 0.272 nan 8.230 nan 0.000 0.490 209 P HA 0.121 nan 4.420 nan 0.000 0.274 209 P C 0.753 178.060 177.300 0.011 0.000 1.231 209 P CA -0.479 62.627 63.100 0.010 0.000 0.790 209 P CB 0.980 32.685 31.700 0.008 0.000 0.951 210 L N 0.548 121.778 121.223 0.011 0.000 2.079 210 L HA -0.210 4.131 4.340 0.001 0.000 0.210 210 L C 2.583 179.460 176.870 0.012 0.000 1.081 210 L CA 1.738 56.585 54.840 0.012 0.000 0.752 210 L CB -0.773 41.293 42.059 0.012 0.000 0.896 210 L HN 0.575 nan 8.230 nan 0.000 0.433 211 E N -0.068 120.139 120.200 0.010 0.000 2.208 211 E HA -0.273 4.077 4.350 0.001 0.000 0.202 211 E C 1.713 178.319 176.600 0.010 0.000 1.014 211 E CA 2.037 58.443 56.400 0.010 0.000 0.819 211 E CB 0.026 29.731 29.700 0.008 0.000 0.735 211 E HN 0.484 nan 8.360 nan 0.000 0.469 212 T N -0.774 113.786 114.554 0.011 0.000 2.939 212 T HA -0.051 4.299 4.350 0.001 0.000 0.254 212 T C 1.832 176.540 174.700 0.013 0.000 1.041 212 T CA 1.496 63.603 62.100 0.011 0.000 1.142 212 T CB 0.010 68.885 68.868 0.011 0.000 0.874 212 T HN 0.389 nan 8.240 nan 0.000 0.452 213 T N -0.670 113.892 114.554 0.014 0.000 3.040 213 T HA 0.406 4.756 4.350 0.001 0.000 0.250 213 T C 0.133 174.843 174.700 0.017 0.000 1.058 213 T CA -0.338 61.772 62.100 0.016 0.000 0.988 213 T CB -0.019 68.859 68.868 0.017 0.000 0.993 213 T HN 0.122 nan 8.240 nan 0.000 0.519 214 L N 1.883 123.116 121.223 0.015 0.000 2.341 214 L HA 0.689 5.029 4.340 0.001 0.000 0.278 214 L C -1.223 175.656 176.870 0.015 0.000 1.005 214 L CA -0.183 54.667 54.840 0.016 0.000 0.818 214 L CB 2.207 44.276 42.059 0.016 0.000 1.259 214 L HN -0.030 nan 8.230 nan 0.000 0.418 215 T N 3.882 118.446 114.554 0.016 0.000 2.815 215 T HA 0.432 4.783 4.350 0.001 0.000 0.289 215 T C -0.638 174.072 174.700 0.016 0.000 1.000 215 T CA -0.433 61.676 62.100 0.015 0.000 0.958 215 T CB 0.873 69.750 68.868 0.015 0.000 0.944 215 T HN 0.598 nan 8.240 nan 0.000 0.442 216 E N 1.980 122.188 120.200 0.014 0.000 2.249 216 E HA 0.582 4.933 4.350 0.001 0.000 0.280 216 E C 0.031 176.639 176.600 0.014 0.000 1.016 216 E CA -0.725 55.684 56.400 0.015 0.000 0.830 216 E CB 1.282 30.989 29.700 0.013 0.000 1.081 216 E HN 0.486 nan 8.360 nan 0.000 0.395 217 V N 0.000 119.923 119.914 0.015 0.000 2.409 217 V HA 0.000 4.120 4.120 0.001 0.000 0.244 217 V CA 0.000 62.309 62.300 0.014 0.000 1.235 217 V CB 0.000 31.832 31.823 0.015 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556