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 3e3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVVPIRIVGD PVLHTATTPV TVAADGSLPA DLAQLIATMY DTMDAANGVG DATA SEQUENCE LAANQIGCSL RLFVYDCAAD RAMTARRRGV VINPVLETSE IPETMPDPDT DATA SEQUENCE DDEGCLSVPG ESFPTGRAKW ARVTGLDADG SPVSIEGTGL FARMLQHETG DATA SEQUENCE HLDGFLYLDR LIGRYARNAK RAVKSHGWGV PGLSWLPGED PDPFGH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 V N 1.819 121.711 119.914 -0.037 0.000 2.406 3 V HA 0.540 4.659 4.120 -0.001 0.000 0.272 3 V C 0.478 176.523 176.094 -0.081 0.000 1.043 3 V CA 0.115 62.379 62.300 -0.060 0.000 0.915 3 V CB 0.719 32.511 31.823 -0.052 0.000 0.988 3 V HN 1.514 nan 8.190 nan 0.000 0.466 4 V N 3.857 123.704 119.914 -0.113 0.000 3.046 4 V HA 0.779 4.898 4.120 -0.001 0.000 0.316 4 V C -2.815 173.163 176.094 -0.193 0.000 1.104 4 V CA -2.999 59.226 62.300 -0.124 0.000 1.006 4 V CB 2.000 33.763 31.823 -0.100 0.000 1.058 4 V HN 0.618 nan 8.190 nan 0.000 0.440 5 P HA 0.356 nan 4.420 nan 0.000 0.269 5 P C -0.634 176.483 177.300 -0.306 0.000 1.209 5 P CA 0.216 63.165 63.100 -0.252 0.000 0.776 5 P CB 0.270 31.880 31.700 -0.151 0.000 0.876 6 I N 3.444 123.722 120.570 -0.488 0.000 2.336 6 I HA 0.249 4.419 4.170 -0.001 0.000 0.292 6 I C 0.862 176.845 176.117 -0.223 0.000 0.991 6 I CA -0.943 60.115 61.300 -0.403 0.000 1.227 6 I CB 0.833 38.491 38.000 -0.570 0.000 1.366 6 I HN 0.146 nan 8.210 nan 0.000 0.466 7 R N 6.407 126.825 120.500 -0.138 0.000 2.543 7 R HA 0.458 4.798 4.340 -0.001 0.000 0.277 7 R C -0.451 175.809 176.300 -0.067 0.000 1.074 7 R CA -0.315 55.733 56.100 -0.087 0.000 1.076 7 R CB 0.531 30.777 30.300 -0.090 0.000 0.993 7 R HN 0.545 nan 8.270 nan 0.000 0.459 8 I N 1.192 121.703 120.570 -0.100 0.000 2.460 8 I HA 0.083 4.252 4.170 -0.001 0.000 0.298 8 I C 0.634 176.646 176.117 -0.174 0.000 0.989 8 I CA -1.183 59.974 61.300 -0.240 0.000 1.173 8 I CB 1.972 39.674 38.000 -0.497 0.000 1.338 8 I HN 0.221 nan 8.210 nan 0.000 0.456 9 V N 7.111 126.934 119.914 -0.151 0.000 2.800 9 V HA -0.007 4.112 4.120 -0.001 0.000 0.299 9 V C 1.068 177.262 176.094 0.166 0.000 1.151 9 V CA 2.023 64.377 62.300 0.091 0.000 1.297 9 V CB -0.330 31.577 31.823 0.140 0.000 0.835 9 V HN 1.148 nan 8.190 nan 0.000 0.484 10 G N 4.012 113.037 108.800 0.374 0.000 2.352 10 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.204 10 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.204 10 G C 0.122 175.133 174.900 0.185 0.000 1.004 10 G CA 0.154 45.365 45.100 0.186 0.000 0.648 10 G HN 1.017 nan 8.290 nan 0.000 0.491 11 D N 2.077 122.574 120.400 0.161 0.000 2.371 11 D HA 0.377 5.016 4.640 -0.001 0.000 0.256 11 D C -0.588 175.800 176.300 0.147 0.000 1.193 11 D CA -1.555 52.499 54.000 0.090 0.000 0.881 11 D CB 1.575 42.379 40.800 0.006 0.000 1.143 11 D HN 0.095 nan 8.370 nan 0.000 0.473 12 P HA -0.179 nan 4.420 nan 0.000 0.217 12 P C 1.525 178.848 177.300 0.038 0.000 1.148 12 P CA 0.422 63.586 63.100 0.107 0.000 0.828 12 P CB 0.297 32.025 31.700 0.047 0.000 0.783 13 V N -0.896 119.011 119.914 -0.012 0.000 2.720 13 V HA -0.173 3.947 4.120 -0.001 0.000 0.256 13 V C 1.939 177.968 176.094 -0.108 0.000 1.082 13 V CA 1.494 63.762 62.300 -0.053 0.000 1.101 13 V CB -0.918 30.872 31.823 -0.055 0.000 0.693 13 V HN 0.043 nan 8.190 nan 0.000 0.479 14 L N -0.936 120.173 121.223 -0.189 0.000 2.341 14 L HA 0.056 4.395 4.340 -0.001 0.000 0.214 14 L C 1.783 178.380 176.870 -0.455 0.000 1.115 14 L CA 0.702 55.331 54.840 -0.351 0.000 0.820 14 L CB -0.379 41.358 42.059 -0.536 0.000 0.944 14 L HN 0.405 nan 8.230 nan 0.000 0.452 15 H N -1.901 117.131 119.070 -0.063 0.000 2.592 15 H HA 0.283 4.839 4.556 -0.001 0.000 0.279 15 H C 0.079 175.308 175.328 -0.166 0.000 1.089 15 H CA 0.137 56.117 56.048 -0.113 0.000 1.150 15 H CB 0.930 30.651 29.762 -0.068 0.000 1.575 15 H HN 0.017 nan 8.280 nan 0.000 0.547 16 T N 0.302 114.806 114.554 -0.085 0.000 2.906 16 T HA 0.610 4.959 4.350 -0.001 0.000 0.295 16 T C -0.611 174.012 174.700 -0.130 0.000 1.061 16 T CA -0.550 61.483 62.100 -0.112 0.000 1.000 16 T CB 1.538 70.373 68.868 -0.056 0.000 1.103 16 T HN 0.290 nan 8.240 nan 0.000 0.486 17 A N 2.817 125.559 122.820 -0.131 0.000 2.498 17 A HA 0.506 4.825 4.320 -0.001 0.000 0.239 17 A C 0.997 178.549 177.584 -0.053 0.000 1.068 17 A CA 0.149 52.129 52.037 -0.094 0.000 0.766 17 A CB -0.427 18.533 19.000 -0.067 0.000 1.003 17 A HN 1.015 nan 8.150 nan 0.000 0.497 18 T N 0.364 114.898 114.554 -0.034 0.000 2.813 18 T HA 0.433 4.782 4.350 -0.001 0.000 0.297 18 T C 0.324 175.017 174.700 -0.012 0.000 1.036 18 T CA -0.075 62.013 62.100 -0.020 0.000 1.044 18 T CB 0.339 69.203 68.868 -0.006 0.000 0.993 18 T HN 0.548 nan 8.240 nan 0.000 0.535 19 T N 4.059 118.606 114.554 -0.012 0.000 2.806 19 T HA 0.411 4.760 4.350 -0.001 0.000 0.290 19 T C -2.344 172.353 174.700 -0.005 0.000 0.966 19 T CA -0.856 61.239 62.100 -0.008 0.000 1.060 19 T CB 0.847 69.708 68.868 -0.011 0.000 0.927 19 T HN 0.504 nan 8.240 nan 0.000 0.485 20 P HA 0.055 nan 4.420 nan 0.000 0.266 20 P C -0.377 176.919 177.300 -0.006 0.000 1.193 20 P CA -0.332 62.769 63.100 0.000 0.000 0.770 20 P CB 0.347 32.048 31.700 0.003 0.000 0.836 21 V N 3.262 123.170 119.914 -0.009 0.000 2.655 21 V HA -0.001 4.118 4.120 -0.001 0.000 0.300 21 V C 0.825 176.912 176.094 -0.011 0.000 1.044 21 V CA 0.349 62.641 62.300 -0.014 0.000 1.095 21 V CB 0.003 31.813 31.823 -0.022 0.000 0.952 21 V HN 0.574 nan 8.190 nan 0.000 0.485 22 T N 5.079 119.626 114.554 -0.011 0.000 2.908 22 T HA 0.265 4.614 4.350 -0.001 0.000 0.301 22 T C -0.120 174.575 174.700 -0.009 0.000 1.019 22 T CA 0.067 62.162 62.100 -0.009 0.000 1.152 22 T CB 0.363 69.225 68.868 -0.009 0.000 0.966 22 T HN 0.473 nan 8.240 nan 0.000 0.540 23 V N 2.773 122.683 119.914 -0.006 0.000 2.525 23 V HA 0.658 4.778 4.120 -0.001 0.000 0.299 23 V C 0.417 176.509 176.094 -0.003 0.000 1.034 23 V CA -1.318 60.979 62.300 -0.005 0.000 0.863 23 V CB 1.454 33.274 31.823 -0.004 0.000 0.999 23 V HN 1.100 nan 8.190 nan 0.000 0.423 24 A N 3.510 126.328 122.820 -0.003 0.000 2.296 24 A HA 0.730 5.050 4.320 -0.001 0.000 0.264 24 A C 1.641 179.224 177.584 -0.001 0.000 1.097 24 A CA 0.393 52.429 52.037 -0.002 0.000 0.811 24 A CB 0.419 19.417 19.000 -0.003 0.000 1.072 24 A HN 1.436 nan 8.150 nan 0.000 0.495 25 A N 0.238 123.058 122.820 -0.000 0.000 1.978 25 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 25 A C 1.412 178.997 177.584 0.001 0.000 1.170 25 A CA 2.187 54.225 52.037 0.001 0.000 0.636 25 A CB -0.699 18.301 19.000 0.001 0.000 0.810 25 A HN 0.915 nan 8.150 nan 0.000 0.448 26 D N -2.357 118.043 120.400 0.000 0.000 2.349 26 D HA 0.278 4.918 4.640 -0.001 0.000 0.224 26 D C 1.140 177.441 176.300 0.000 0.000 1.029 26 D CA 1.020 55.021 54.000 0.000 0.000 0.879 26 D CB -0.488 40.312 40.800 -0.000 0.000 0.906 26 D HN 0.813 nan 8.370 nan 0.000 0.528 27 G N 0.033 108.832 108.800 -0.000 0.000 2.194 27 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.236 27 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.236 27 G C 0.338 175.237 174.900 -0.002 0.000 0.987 27 G CA 0.237 45.337 45.100 -0.001 0.000 0.635 27 G HN 0.828 nan 8.290 nan 0.000 0.520 28 S N 0.604 116.302 115.700 -0.003 0.000 2.549 28 S HA 0.717 5.186 4.470 -0.001 0.000 0.279 28 S C 0.486 175.083 174.600 -0.006 0.000 1.321 28 S CA -0.573 57.624 58.200 -0.004 0.000 1.054 28 S CB 1.712 64.910 63.200 -0.004 0.000 0.899 28 S HN 0.595 nan 8.310 nan 0.000 0.497 29 L N 2.199 123.418 121.223 -0.007 0.000 2.416 29 L HA 0.486 4.825 4.340 -0.001 0.000 0.262 29 L C -2.099 174.765 176.870 -0.010 0.000 1.093 29 L CA -2.631 52.203 54.840 -0.010 0.000 0.801 29 L CB 0.176 42.228 42.059 -0.013 0.000 1.191 29 L HN 0.457 nan 8.230 nan 0.000 0.459 30 P HA 0.011 nan 4.420 nan 0.000 0.263 30 P C 0.023 177.317 177.300 -0.011 0.000 1.195 30 P CA 0.017 63.110 63.100 -0.012 0.000 0.762 30 P CB 0.876 32.568 31.700 -0.014 0.000 0.799 31 A N 3.362 126.177 122.820 -0.009 0.000 2.019 31 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 31 A C 1.427 179.006 177.584 -0.009 0.000 1.164 31 A CA 1.568 53.600 52.037 -0.008 0.000 0.644 31 A CB -0.604 18.392 19.000 -0.007 0.000 0.805 31 A HN 0.457 nan 8.150 nan 0.000 0.449 32 D N -0.964 119.430 120.400 -0.011 0.000 2.339 32 D HA 0.082 4.721 4.640 -0.001 0.000 0.217 32 D C 1.425 177.716 176.300 -0.015 0.000 1.050 32 D CA -0.030 53.963 54.000 -0.012 0.000 0.856 32 D CB 0.210 41.002 40.800 -0.012 0.000 0.922 32 D HN 0.318 nan 8.370 nan 0.000 0.518 33 L N 1.263 122.476 121.223 -0.016 0.000 2.083 33 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 33 L C 2.158 179.017 176.870 -0.019 0.000 1.083 33 L CA 1.308 56.135 54.840 -0.022 0.000 0.752 33 L CB -0.527 41.518 42.059 -0.024 0.000 0.899 33 L HN -0.005 nan 8.230 nan 0.000 0.433 34 A N -1.144 121.670 122.820 -0.009 0.000 1.948 34 A HA -0.309 4.010 4.320 -0.001 0.000 0.220 34 A C 2.176 179.763 177.584 0.005 0.000 1.177 34 A CA 2.087 54.126 52.037 0.002 0.000 0.636 34 A CB -0.553 18.451 19.000 0.006 0.000 0.815 34 A HN 0.654 nan 8.150 nan 0.000 0.449 35 Q N -1.234 118.564 119.800 -0.004 0.000 2.119 35 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 35 Q C 2.091 178.084 176.000 -0.013 0.000 0.972 35 Q CA 1.313 57.113 55.803 -0.004 0.000 0.847 35 Q CB -0.323 28.409 28.738 -0.009 0.000 0.903 35 Q HN 0.608 nan 8.270 nan 0.000 0.433 36 L N 0.743 121.951 121.223 -0.024 0.000 2.017 36 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 36 L C 1.942 178.778 176.870 -0.056 0.000 1.073 36 L CA 1.601 56.416 54.840 -0.040 0.000 0.745 36 L CB -0.326 41.706 42.059 -0.045 0.000 0.894 36 L HN 0.198 nan 8.230 nan 0.000 0.432 37 I N -0.208 120.327 120.570 -0.058 0.000 2.208 37 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 37 I C 2.614 178.709 176.117 -0.037 0.000 1.097 37 I CA 1.275 62.512 61.300 -0.104 0.000 1.363 37 I CB -0.693 37.264 38.000 -0.073 0.000 1.051 37 I HN 0.403 nan 8.210 nan 0.000 0.413 38 A N 0.133 122.988 122.820 0.060 0.000 1.902 38 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 38 A C 2.383 180.013 177.584 0.077 0.000 1.181 38 A CA 2.502 54.614 52.037 0.124 0.000 0.623 38 A CB -1.094 17.946 19.000 0.067 0.000 0.818 38 A HN 0.377 nan 8.150 nan 0.000 0.443 39 T N -0.027 114.534 114.554 0.012 0.000 2.788 39 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 39 T C 1.929 176.610 174.700 -0.031 0.000 1.044 39 T CA 1.762 63.854 62.100 -0.013 0.000 1.139 39 T CB -0.315 68.532 68.868 -0.033 0.000 0.867 39 T HN 0.464 nan 8.240 nan 0.000 0.454 40 M N -0.359 119.198 119.600 -0.071 0.000 2.086 40 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 40 M C 2.070 178.324 176.300 -0.078 0.000 1.067 40 M CA 1.737 56.967 55.300 -0.117 0.000 1.116 40 M CB -0.513 31.970 32.600 -0.195 0.000 1.348 40 M HN 0.228 nan 8.290 nan 0.000 0.407 41 Y N 1.093 121.371 120.300 -0.037 0.000 2.128 41 Y HA -0.270 4.279 4.550 -0.001 0.000 0.284 41 Y C 2.320 178.197 175.900 -0.037 0.000 1.154 41 Y CA 1.463 59.539 58.100 -0.039 0.000 1.149 41 Y CB -0.859 37.572 38.460 -0.048 0.000 0.976 41 Y HN 0.276 nan 8.280 nan 0.000 0.505 42 D N -1.146 119.331 120.400 0.129 0.000 2.117 42 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 42 D C 2.116 178.426 176.300 0.017 0.000 0.987 42 D CA 1.925 55.957 54.000 0.053 0.000 0.829 42 D CB -0.566 40.249 40.800 0.024 0.000 0.961 42 D HN 0.301 nan 8.370 nan 0.000 0.460 43 T N 0.849 115.396 114.554 -0.011 0.000 2.812 43 T HA -0.088 4.261 4.350 -0.001 0.000 0.264 43 T C 1.947 176.623 174.700 -0.040 0.000 1.042 43 T CA 0.753 62.816 62.100 -0.061 0.000 1.140 43 T CB -0.148 68.657 68.868 -0.105 0.000 0.870 43 T HN 0.137 nan 8.240 nan 0.000 0.445 44 M N 1.283 120.881 119.600 -0.004 0.000 2.080 44 M HA -0.187 4.293 4.480 -0.001 0.000 0.260 44 M C 1.541 177.872 176.300 0.051 0.000 1.068 44 M CA 1.899 57.215 55.300 0.028 0.000 1.109 44 M CB -0.233 32.399 32.600 0.053 0.000 1.342 44 M HN 0.045 nan 8.290 nan 0.000 0.405 45 D N 0.645 121.079 120.400 0.058 0.000 2.084 45 D HA -0.107 4.533 4.640 -0.001 0.000 0.194 45 D C 1.994 178.326 176.300 0.052 0.000 0.990 45 D CA 1.865 55.896 54.000 0.052 0.000 0.826 45 D CB -0.473 40.352 40.800 0.041 0.000 0.971 45 D HN 0.528 nan 8.370 nan 0.000 0.453 46 A N 0.769 123.611 122.820 0.036 0.000 1.978 46 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 46 A C 2.129 179.768 177.584 0.092 0.000 1.170 46 A CA 2.012 54.074 52.037 0.043 0.000 0.636 46 A CB -0.489 18.514 19.000 0.004 0.000 0.810 46 A HN 0.240 nan 8.150 nan 0.000 0.448 47 A N -1.163 121.711 122.820 0.090 0.000 2.251 47 A HA 0.215 4.535 4.320 -0.001 0.000 0.209 47 A C 0.725 178.465 177.584 0.260 0.000 1.187 47 A CA 0.449 52.617 52.037 0.219 0.000 0.823 47 A CB -0.373 18.706 19.000 0.133 0.000 0.846 47 A HN 0.502 nan 8.150 nan 0.000 0.486 48 N N -0.703 118.098 118.700 0.169 0.000 2.735 48 N HA -0.143 4.597 4.740 -0.001 0.000 0.248 48 N C 0.448 176.022 175.510 0.107 0.000 1.083 48 N CA 1.084 54.219 53.050 0.142 0.000 0.703 48 N CB -1.505 37.104 38.487 0.203 0.000 1.005 48 N HN 0.668 nan 8.380 nan 0.000 0.550 49 G N -0.675 108.174 108.800 0.083 0.000 2.476 49 G HA2 0.477 4.437 3.960 -0.001 0.000 0.286 49 G HA3 0.477 4.437 3.960 -0.001 0.000 0.286 49 G C 1.213 176.123 174.900 0.016 0.000 1.177 49 G CA -0.086 45.034 45.100 0.033 0.000 0.870 49 G HN 0.294 nan 8.290 nan 0.000 0.528 50 V N -1.116 118.785 119.914 -0.022 0.000 3.660 50 V HA 0.621 4.740 4.120 -0.001 0.000 0.276 50 V C 0.846 176.973 176.094 0.054 0.000 1.317 50 V CA 0.637 62.945 62.300 0.014 0.000 1.097 50 V CB -0.374 31.434 31.823 -0.024 0.000 0.863 50 V HN 1.082 nan 8.190 nan 0.000 0.438 51 G N -0.180 108.629 108.800 0.015 0.000 2.646 51 G HA2 0.648 4.607 3.960 -0.001 0.000 0.291 51 G HA3 0.648 4.607 3.960 -0.001 0.000 0.291 51 G C -2.250 172.674 174.900 0.039 0.000 1.445 51 G CA -0.616 44.517 45.100 0.055 0.000 0.814 51 G HN 0.377 nan 8.290 nan 0.000 0.495 52 L N 0.384 121.654 121.223 0.078 0.000 2.588 52 L HA 0.789 5.128 4.340 -0.001 0.000 0.263 52 L C -0.172 176.728 176.870 0.051 0.000 0.935 52 L CA -0.297 54.556 54.840 0.022 0.000 0.891 52 L CB 1.834 43.883 42.059 -0.016 0.000 1.318 52 L HN 1.200 nan 8.230 nan 0.000 0.409 53 A N 3.123 125.924 122.820 -0.031 0.000 2.303 53 A HA 0.760 5.079 4.320 -0.001 0.000 0.317 53 A C 1.074 178.616 177.584 -0.070 0.000 1.149 53 A CA 0.079 52.120 52.037 0.006 0.000 0.822 53 A CB 1.323 20.320 19.000 -0.005 0.000 1.131 53 A HN 1.244 nan 8.150 nan 0.000 0.493 54 A N 1.887 124.692 122.820 -0.025 0.000 1.940 54 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 54 A C 1.745 179.278 177.584 -0.086 0.000 1.176 54 A CA 2.005 54.007 52.037 -0.059 0.000 0.631 54 A CB -0.738 18.237 19.000 -0.041 0.000 0.814 54 A HN 0.999 nan 8.150 nan 0.000 0.446 55 N N 0.062 118.709 118.700 -0.089 0.000 2.453 55 N HA -0.175 4.565 4.740 -0.001 0.000 0.183 55 N C 1.367 176.786 175.510 -0.152 0.000 1.041 55 N CA 1.362 54.350 53.050 -0.104 0.000 0.900 55 N CB -0.726 37.712 38.487 -0.082 0.000 0.961 55 N HN 0.694 nan 8.380 nan 0.000 0.443 56 Q N 0.272 119.942 119.800 -0.216 0.000 2.291 56 Q HA 0.044 4.383 4.340 -0.001 0.000 0.205 56 Q C 1.535 177.433 176.000 -0.171 0.000 0.970 56 Q CA 1.030 56.694 55.803 -0.231 0.000 0.876 56 Q CB -0.133 28.427 28.738 -0.297 0.000 0.935 56 Q HN 0.708 nan 8.270 nan 0.000 0.455 57 I N -4.995 115.487 120.570 -0.146 0.000 3.941 57 I HA 0.448 4.617 4.170 -0.001 0.000 0.335 57 I C 0.768 176.823 176.117 -0.103 0.000 1.402 57 I CA 0.282 61.503 61.300 -0.132 0.000 1.112 57 I CB 0.381 38.306 38.000 -0.126 0.000 1.043 57 I HN 0.093 nan 8.210 nan 0.000 0.395 58 G N 1.200 109.942 108.800 -0.096 0.000 2.141 58 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.242 58 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.242 58 G C 0.094 174.957 174.900 -0.062 0.000 0.982 58 G CA -0.011 45.045 45.100 -0.075 0.000 0.662 58 G HN 0.565 nan 8.290 nan 0.000 0.527 59 C N 1.404 120.664 119.300 -0.066 0.000 2.251 59 C HA 0.764 5.224 4.460 -0.001 0.000 0.323 59 C C 1.343 176.304 174.990 -0.049 0.000 1.241 59 C CA 0.235 59.221 59.018 -0.053 0.000 1.601 59 C CB 0.560 28.267 27.740 -0.055 0.000 2.251 59 C HN 0.642 nan 8.230 nan 0.000 0.488 60 S N 6.325 122.001 115.700 -0.040 0.000 3.697 60 S HA 0.426 4.895 4.470 -0.001 0.000 0.207 60 S C -0.277 174.307 174.600 -0.026 0.000 1.459 60 S CA -0.187 57.992 58.200 -0.036 0.000 1.122 60 S CB -0.913 62.267 63.200 -0.034 0.000 1.311 60 S HN 0.736 nan 8.310 nan 0.000 0.487 61 L N 1.679 122.887 121.223 -0.025 0.000 2.354 61 L HA 0.567 4.906 4.340 -0.001 0.000 0.269 61 L C 0.548 177.415 176.870 -0.005 0.000 1.005 61 L CA -0.928 53.902 54.840 -0.017 0.000 0.819 61 L CB 1.724 43.769 42.059 -0.024 0.000 1.311 61 L HN 0.135 nan 8.230 nan 0.000 0.423 62 R N 4.044 124.546 120.500 0.003 0.000 3.266 62 R HA 0.442 4.782 4.340 -0.001 0.000 0.224 62 R C -1.345 174.968 176.300 0.022 0.000 1.525 62 R CA -0.089 56.026 56.100 0.026 0.000 1.364 62 R CB -0.337 29.979 30.300 0.027 0.000 1.276 62 R HN 0.550 nan 8.270 nan 0.000 0.660 63 L N 0.157 121.400 121.223 0.033 0.000 2.622 63 L HA 0.749 5.088 4.340 -0.001 0.000 0.258 63 L C -1.461 175.459 176.870 0.083 0.000 0.996 63 L CA -1.310 53.525 54.840 -0.009 0.000 0.858 63 L CB 1.772 43.784 42.059 -0.079 0.000 1.449 63 L HN 0.202 nan 8.230 nan 0.000 0.411 64 F N 0.612 120.541 119.950 -0.034 0.000 2.626 64 F HA 0.927 5.454 4.527 -0.001 0.000 0.311 64 F C -0.842 174.928 175.800 -0.049 0.000 1.088 64 F CA -0.914 57.062 58.000 -0.039 0.000 0.949 64 F CB 1.303 40.306 39.000 0.004 0.000 1.322 64 F HN 0.506 nan 8.300 nan 0.000 0.461 65 V N 0.553 120.543 119.914 0.128 0.000 2.994 65 V HA 0.903 5.022 4.120 -0.001 0.000 0.318 65 V C -1.359 174.943 176.094 0.346 0.000 1.085 65 V CA -1.104 61.179 62.300 -0.028 0.000 0.998 65 V CB 1.471 32.974 31.823 -0.534 0.000 1.063 65 V HN 1.357 nan 8.190 nan 0.000 0.447 66 Y N -0.913 119.493 120.300 0.176 0.000 2.624 66 Y HA 0.843 5.393 4.550 -0.001 0.000 0.334 66 Y C -1.539 174.485 175.900 0.207 0.000 1.155 66 Y CA -1.046 57.168 58.100 0.191 0.000 1.046 66 Y CB 2.021 40.608 38.460 0.211 0.000 1.316 66 Y HN 0.687 nan 8.280 nan 0.000 0.457 67 D N 2.037 122.568 120.400 0.219 0.000 2.337 67 D HA 0.302 4.941 4.640 -0.001 0.000 0.238 67 D C -2.023 174.413 176.300 0.227 0.000 1.331 67 D CA 0.127 54.211 54.000 0.140 0.000 0.967 67 D CB 1.395 42.233 40.800 0.063 0.000 1.382 67 D HN 0.907 nan 8.370 nan 0.000 0.549 68 C N 3.703 123.231 119.300 0.380 0.000 2.789 68 C HA 0.775 5.234 4.460 -0.001 0.000 0.367 68 C C 1.109 176.324 174.990 0.374 0.000 1.062 68 C CA 0.065 59.288 59.018 0.342 0.000 1.297 68 C CB 0.090 28.031 27.740 0.336 0.000 1.794 68 C HN 0.688 nan 8.230 nan 0.000 0.474 69 A N 3.971 126.907 122.820 0.193 0.000 1.887 69 A HA 0.601 4.920 4.320 -0.001 0.000 0.212 69 A C 1.371 178.991 177.584 0.061 0.000 1.198 69 A CA 1.002 53.102 52.037 0.105 0.000 0.628 69 A CB -0.657 18.375 19.000 0.054 0.000 0.847 69 A HN 1.612 nan 8.150 nan 0.000 0.449 70 A N 0.276 123.142 122.820 0.078 0.000 2.520 70 A HA 0.400 4.719 4.320 -0.001 0.000 0.245 70 A C 0.375 177.995 177.584 0.060 0.000 1.072 70 A CA 0.540 52.606 52.037 0.048 0.000 0.761 70 A CB -0.165 18.860 19.000 0.042 0.000 1.004 70 A HN 0.560 nan 8.150 nan 0.000 0.499 71 D N -0.850 119.559 120.400 0.015 0.000 2.946 71 D HA -0.186 4.454 4.640 -0.001 0.000 0.202 71 D C 0.469 176.741 176.300 -0.048 0.000 1.068 71 D CA 1.767 55.780 54.000 0.021 0.000 1.011 71 D CB -1.175 39.669 40.800 0.075 0.000 1.105 71 D HN 1.012 nan 8.370 nan 0.000 0.425 72 R N 0.643 120.995 120.500 -0.246 0.000 2.641 72 R HA 0.547 4.887 4.340 -0.001 0.000 0.269 72 R C 0.353 176.446 176.300 -0.345 0.000 1.074 72 R CA 0.121 55.803 56.100 -0.696 0.000 1.133 72 R CB 0.714 30.170 30.300 -1.407 0.000 1.029 72 R HN -0.020 nan 8.270 nan 0.000 0.488 73 A N 4.082 126.734 122.820 -0.280 0.000 2.498 73 A HA 0.054 4.373 4.320 -0.001 0.000 0.239 73 A C 1.238 178.745 177.584 -0.128 0.000 1.068 73 A CA -0.386 51.586 52.037 -0.109 0.000 0.766 73 A CB 0.138 19.129 19.000 -0.016 0.000 1.003 73 A HN 0.913 nan 8.150 nan 0.000 0.497 74 M N 2.168 121.728 119.600 -0.066 0.000 2.549 74 M HA -0.085 4.394 4.480 -0.001 0.000 0.260 74 M C 1.901 178.179 176.300 -0.037 0.000 1.076 74 M CA 1.866 57.133 55.300 -0.055 0.000 1.090 74 M CB -1.500 31.082 32.600 -0.031 0.000 1.418 74 M HN 0.964 nan 8.290 nan 0.000 0.486 75 T N -2.175 112.364 114.554 -0.025 0.000 3.113 75 T HA 0.345 4.695 4.350 -0.001 0.000 0.256 75 T C 0.768 175.469 174.700 0.002 0.000 1.131 75 T CA 0.211 62.310 62.100 -0.002 0.000 1.074 75 T CB -0.211 68.668 68.868 0.018 0.000 0.944 75 T HN 0.273 nan 8.240 nan 0.000 0.516 76 A N 1.664 124.460 122.820 -0.040 0.000 2.290 76 A HA 0.630 4.950 4.320 -0.001 0.000 0.310 76 A C 0.285 177.888 177.584 0.031 0.000 1.202 76 A CA -0.969 51.061 52.037 -0.011 0.000 0.837 76 A CB 0.394 19.299 19.000 -0.158 0.000 1.139 76 A HN 0.456 nan 8.150 nan 0.000 0.509 77 R N 0.938 121.516 120.500 0.130 0.000 2.698 77 R HA 0.063 4.403 4.340 -0.001 0.000 0.266 77 R C 1.451 177.891 176.300 0.232 0.000 1.026 77 R CA -0.125 56.055 56.100 0.135 0.000 1.102 77 R CB 0.575 30.944 30.300 0.115 0.000 0.978 77 R HN 0.863 nan 8.270 nan 0.000 0.436 78 R N 1.649 122.228 120.500 0.133 0.000 2.115 78 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 78 R C 0.314 176.715 176.300 0.168 0.000 1.111 78 R CA 1.349 57.558 56.100 0.181 0.000 0.976 78 R CB 0.239 30.582 30.300 0.073 0.000 0.870 78 R HN 0.436 nan 8.270 nan 0.000 0.445 79 R N -0.563 119.887 120.500 -0.083 0.000 2.575 79 R HA 0.416 4.756 4.340 -0.001 0.000 0.293 79 R C -1.305 174.711 176.300 -0.474 0.000 0.983 79 R CA -0.165 55.721 56.100 -0.355 0.000 0.887 79 R CB 2.039 32.229 30.300 -0.183 0.000 1.184 79 R HN 0.239 nan 8.270 nan 0.000 0.445 80 G N 1.224 109.530 108.800 -0.824 0.000 2.427 80 G HA2 0.415 4.374 3.960 -0.001 0.000 0.306 80 G HA3 0.415 4.374 3.960 -0.001 0.000 0.306 80 G C -2.097 172.697 174.900 -0.176 0.000 1.280 80 G CA -0.182 44.722 45.100 -0.327 0.000 0.837 80 G HN 0.525 nan 8.290 nan 0.000 0.482 81 V N -0.791 119.113 119.914 -0.017 0.000 2.841 81 V HA 0.775 4.894 4.120 -0.001 0.000 0.310 81 V C -1.214 174.765 176.094 -0.192 0.000 1.090 81 V CA -0.624 61.584 62.300 -0.152 0.000 0.930 81 V CB 2.034 33.745 31.823 -0.186 0.000 1.014 81 V HN 0.934 nan 8.190 nan 0.000 0.425 82 V N 7.339 126.960 119.914 -0.489 0.000 2.483 82 V HA 0.546 4.665 4.120 -0.001 0.000 0.297 82 V C -0.263 175.620 176.094 -0.353 0.000 1.027 82 V CA -0.454 61.582 62.300 -0.440 0.000 0.855 82 V CB 1.622 33.092 31.823 -0.588 0.000 0.995 82 V HN 0.737 nan 8.190 nan 0.000 0.424 83 I N 4.555 125.018 120.570 -0.178 0.000 2.353 83 I HA 0.413 4.583 4.170 -0.001 0.000 0.293 83 I C 0.377 176.456 176.117 -0.064 0.000 0.992 83 I CA -0.339 60.897 61.300 -0.107 0.000 1.268 83 I CB 0.988 38.944 38.000 -0.072 0.000 1.387 83 I HN 0.688 nan 8.210 nan 0.000 0.478 84 N N 4.107 122.787 118.700 -0.033 0.000 2.714 84 N HA -0.122 4.617 4.740 -0.001 0.000 0.253 84 N C -2.378 173.139 175.510 0.011 0.000 1.024 84 N CA 0.208 53.256 53.050 -0.002 0.000 0.726 84 N CB -1.302 37.183 38.487 -0.003 0.000 0.908 84 N HN 0.380 nan 8.380 nan 0.000 0.542 85 P HA 0.109 nan 4.420 nan 0.000 0.268 85 P C -0.095 177.250 177.300 0.075 0.000 1.205 85 P CA 0.001 63.143 63.100 0.070 0.000 0.771 85 P CB 1.007 32.834 31.700 0.211 0.000 0.858 86 V N 4.664 124.613 119.914 0.058 0.000 2.448 86 V HA 0.254 4.373 4.120 -0.001 0.000 0.295 86 V C 0.222 176.339 176.094 0.038 0.000 1.025 86 V CA -0.776 61.553 62.300 0.048 0.000 0.859 86 V CB 1.546 33.393 31.823 0.039 0.000 0.988 86 V HN 0.420 nan 8.190 nan 0.000 0.431 87 L N 4.682 125.921 121.223 0.027 0.000 2.275 87 L HA 0.615 4.955 4.340 -0.001 0.000 0.288 87 L C -0.121 176.744 176.870 -0.008 0.000 1.046 87 L CA 0.414 55.248 54.840 -0.010 0.000 0.805 87 L CB 1.298 43.343 42.059 -0.025 0.000 1.193 87 L HN 0.803 nan 8.230 nan 0.000 0.426 88 E N 2.782 122.960 120.200 -0.035 0.000 2.195 88 E HA 0.632 4.982 4.350 -0.001 0.000 0.271 88 E C -1.206 175.363 176.600 -0.051 0.000 0.923 88 E CA -0.553 55.858 56.400 0.018 0.000 0.790 88 E CB 1.400 31.167 29.700 0.111 0.000 1.155 88 E HN 0.765 nan 8.360 nan 0.000 0.402 89 T N 0.017 114.618 114.554 0.079 0.000 2.901 89 T HA 0.493 4.843 4.350 -0.001 0.000 0.293 89 T C 0.326 175.228 174.700 0.336 0.000 1.084 89 T CA -0.632 61.539 62.100 0.119 0.000 1.008 89 T CB 1.298 70.188 68.868 0.038 0.000 1.170 89 T HN 0.450 nan 8.240 nan 0.000 0.509 90 S N 0.447 116.405 115.700 0.431 0.000 2.602 90 S HA 0.284 4.754 4.470 -0.001 0.000 0.257 90 S C 0.123 174.809 174.600 0.144 0.000 1.250 90 S CA -0.841 57.525 58.200 0.276 0.000 0.986 90 S CB -0.387 62.978 63.200 0.274 0.000 1.040 90 S HN 0.829 nan 8.310 nan 0.000 0.562 91 E N 0.352 120.610 120.200 0.097 0.000 2.351 91 E HA 0.144 4.493 4.350 -0.001 0.000 0.266 91 E C -0.642 175.990 176.600 0.053 0.000 1.031 91 E CA 0.153 56.589 56.400 0.061 0.000 0.911 91 E CB 0.210 29.936 29.700 0.043 0.000 0.986 91 E HN 0.414 nan 8.360 nan 0.000 0.446 92 I N 6.461 127.052 120.570 0.036 0.000 2.379 92 I HA 0.111 4.280 4.170 -0.001 0.000 0.290 92 I C -1.942 174.187 176.117 0.019 0.000 1.063 92 I CA -1.882 59.431 61.300 0.022 0.000 1.351 92 I CB 0.434 38.435 38.000 0.002 0.000 1.410 92 I HN 0.200 nan 8.210 nan 0.000 0.505 93 P HA 0.211 nan 4.420 nan 0.000 0.278 93 P C -0.289 177.025 177.300 0.023 0.000 1.238 93 P CA -0.294 62.822 63.100 0.026 0.000 0.794 93 P CB 0.830 32.550 31.700 0.032 0.000 0.955 94 E N -0.712 119.501 120.200 0.023 0.000 2.498 94 E HA 0.030 4.379 4.350 -0.001 0.000 0.203 94 E C 0.211 176.830 176.600 0.032 0.000 1.013 94 E CA 0.016 56.429 56.400 0.022 0.000 0.927 94 E CB 0.177 29.885 29.700 0.013 0.000 1.012 94 E HN 0.577 nan 8.360 nan 0.000 0.482 95 T N -0.437 114.139 114.554 0.037 0.000 2.856 95 T HA 0.109 4.459 4.350 -0.001 0.000 0.306 95 T C 0.649 175.391 174.700 0.071 0.000 1.062 95 T CA -0.517 61.611 62.100 0.045 0.000 1.083 95 T CB 0.707 69.600 68.868 0.042 0.000 0.984 95 T HN -0.169 nan 8.240 nan 0.000 0.542 96 M N 2.539 122.189 119.600 0.083 0.000 2.238 96 M HA 0.230 4.710 4.480 -0.001 0.000 0.350 96 M C -2.025 174.386 176.300 0.185 0.000 1.321 96 M CA -2.428 52.959 55.300 0.146 0.000 1.097 96 M CB -0.359 32.307 32.600 0.111 0.000 1.713 96 M HN 0.534 nan 8.290 nan 0.000 0.455 97 P HA 0.009 nan 4.420 nan 0.000 0.269 97 P C -0.530 176.870 177.300 0.165 0.000 1.217 97 P CA -0.135 63.047 63.100 0.136 0.000 0.783 97 P CB 0.440 32.141 31.700 0.001 0.000 0.898 98 D N 2.310 122.756 120.400 0.076 0.000 2.280 98 D HA 0.091 4.731 4.640 -0.001 0.000 0.243 98 D C -1.487 174.839 176.300 0.045 0.000 1.129 98 D CA -2.268 51.781 54.000 0.081 0.000 0.848 98 D CB 0.868 41.698 40.800 0.051 0.000 1.107 98 D HN 0.133 nan 8.370 nan 0.000 0.471 99 P HA -0.081 nan 4.420 nan 0.000 0.222 99 P C 0.363 177.680 177.300 0.027 0.000 1.147 99 P CA 0.801 63.938 63.100 0.063 0.000 0.790 99 P CB 0.558 32.352 31.700 0.156 0.000 0.780 100 D N -1.032 119.389 120.400 0.034 0.000 2.348 100 D HA -0.010 4.629 4.640 -0.001 0.000 0.211 100 D C 1.622 177.927 176.300 0.009 0.000 0.998 100 D CA 1.353 55.366 54.000 0.022 0.000 0.873 100 D CB 0.139 40.955 40.800 0.028 0.000 0.925 100 D HN 0.347 nan 8.370 nan 0.000 0.524 101 T N -3.856 110.700 114.554 0.003 0.000 2.966 101 T HA 0.057 4.406 4.350 -0.001 0.000 0.254 101 T C 0.990 175.679 174.700 -0.018 0.000 0.961 101 T CA -0.238 61.860 62.100 -0.003 0.000 0.915 101 T CB 0.440 69.313 68.868 0.008 0.000 1.186 101 T HN -0.252 nan 8.240 nan 0.000 0.505 102 D N 1.844 122.225 120.400 -0.032 0.000 2.340 102 D HA 0.194 4.833 4.640 -0.001 0.000 0.217 102 D C -0.168 176.088 176.300 -0.073 0.000 1.081 102 D CA 0.004 53.975 54.000 -0.050 0.000 0.842 102 D CB 0.177 40.944 40.800 -0.055 0.000 0.934 102 D HN 0.420 nan 8.370 nan 0.000 0.511 103 D N 1.510 121.866 120.400 -0.073 0.000 2.443 103 D HA 0.077 4.716 4.640 -0.001 0.000 0.239 103 D C -0.230 176.011 176.300 -0.099 0.000 1.136 103 D CA 0.668 54.619 54.000 -0.082 0.000 0.879 103 D CB 0.804 41.561 40.800 -0.072 0.000 1.195 103 D HN -0.056 nan 8.370 nan 0.000 0.443 104 E N 1.240 121.367 120.200 -0.123 0.000 2.343 104 E HA 0.630 4.979 4.350 -0.001 0.000 0.278 104 E C -0.995 175.332 176.600 -0.455 0.000 0.910 104 E CA -0.946 55.304 56.400 -0.249 0.000 0.757 104 E CB 1.355 30.932 29.700 -0.205 0.000 1.218 104 E HN 0.482 nan 8.360 nan 0.000 0.435 105 G N 0.763 109.256 108.800 -0.511 0.000 3.015 105 G HA2 0.640 4.599 3.960 -0.001 0.000 0.281 105 G HA3 0.640 4.599 3.960 -0.001 0.000 0.281 105 G C -1.484 173.199 174.900 -0.363 0.000 1.386 105 G CA -0.488 44.326 45.100 -0.477 0.000 0.959 105 G HN 0.604 nan 8.290 nan 0.000 0.522 106 C N -0.061 119.282 119.300 0.072 0.000 2.891 106 C HA 0.486 4.946 4.460 -0.001 0.000 0.342 106 C C 1.403 176.651 174.990 0.430 0.000 1.126 106 C CA -0.640 58.570 59.018 0.321 0.000 1.322 106 C CB 0.313 28.398 27.740 0.575 0.000 1.763 106 C HN 0.714 nan 8.230 nan 0.000 0.491 107 L N 3.071 124.524 121.223 0.385 0.000 2.362 107 L HA -0.010 4.330 4.340 -0.001 0.000 0.219 107 L C 2.140 179.300 176.870 0.483 0.000 1.134 107 L CA 1.204 56.364 54.840 0.534 0.000 0.807 107 L CB -0.199 42.147 42.059 0.477 0.000 0.927 107 L HN 0.772 nan 8.230 nan 0.000 0.447 108 S N -1.081 114.814 115.700 0.325 0.000 2.593 108 S HA 0.096 4.565 4.470 -0.001 0.000 0.217 108 S C 0.736 175.348 174.600 0.020 0.000 0.966 108 S CA 0.113 58.412 58.200 0.165 0.000 0.914 108 S CB 0.343 63.614 63.200 0.119 0.000 0.776 108 S HN 0.117 nan 8.310 nan 0.000 0.523 109 V N 3.560 123.559 119.914 0.141 0.000 2.468 109 V HA 0.257 4.377 4.120 -0.001 0.000 0.256 109 V C -2.698 173.480 176.094 0.140 0.000 0.998 109 V CA -1.882 60.474 62.300 0.095 0.000 1.114 109 V CB 0.488 32.573 31.823 0.436 0.000 1.378 109 V HN 0.110 nan 8.190 nan 0.000 0.573 110 P HA 0.238 nan 4.420 nan 0.000 0.271 110 P C 1.011 178.038 177.300 -0.454 0.000 1.216 110 P CA 1.273 64.141 63.100 -0.387 0.000 0.771 110 P CB 1.328 32.565 31.700 -0.772 0.000 0.864 111 G N 1.331 109.423 108.800 -1.180 0.000 2.157 111 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.248 111 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.248 111 G C -0.061 174.678 174.900 -0.268 0.000 0.979 111 G CA -0.154 44.473 45.100 -0.788 0.000 0.650 111 G HN 0.584 nan 8.290 nan 0.000 0.529 112 E N -0.025 120.167 120.200 -0.013 0.000 2.299 112 E HA 0.762 5.111 4.350 -0.001 0.000 0.265 112 E C -0.075 176.631 176.600 0.177 0.000 0.911 112 E CA 0.024 56.492 56.400 0.113 0.000 0.789 112 E CB 2.101 32.004 29.700 0.338 0.000 1.246 112 E HN 0.858 nan 8.360 nan 0.000 0.427 113 S N 0.181 115.747 115.700 -0.223 0.000 2.547 113 S HA 0.788 5.257 4.470 -0.001 0.000 0.270 113 S C -1.227 172.996 174.600 -0.627 0.000 1.150 113 S CA -0.864 57.230 58.200 -0.177 0.000 0.850 113 S CB 0.765 63.908 63.200 -0.096 0.000 1.118 113 S HN 0.320 nan 8.310 nan 0.000 0.461 114 F N -0.119 119.960 119.950 0.215 0.000 2.619 114 F HA 0.612 5.138 4.527 -0.001 0.000 0.308 114 F C -2.865 172.903 175.800 -0.052 0.000 1.097 114 F CA -2.121 55.951 58.000 0.120 0.000 0.953 114 F CB 2.068 41.195 39.000 0.211 0.000 1.287 114 F HN 0.318 nan 8.300 nan 0.000 0.446 115 P HA 0.148 nan 4.420 nan 0.000 0.263 115 P C -0.837 176.297 177.300 -0.278 0.000 1.195 115 P CA 0.275 63.134 63.100 -0.401 0.000 0.762 115 P CB 0.499 31.636 31.700 -0.938 0.000 0.799 116 T N 2.568 117.076 114.554 -0.076 0.000 2.841 116 T HA 0.514 4.864 4.350 -0.001 0.000 0.285 116 T C 0.299 175.007 174.700 0.014 0.000 0.991 116 T CA -0.610 61.511 62.100 0.036 0.000 0.966 116 T CB 1.570 70.531 68.868 0.156 0.000 0.962 116 T HN 0.326 nan 8.240 nan 0.000 0.438 117 G N 3.104 111.921 108.800 0.029 0.000 2.364 117 G HA2 0.534 4.494 3.960 -0.001 0.000 0.267 117 G HA3 0.534 4.494 3.960 -0.001 0.000 0.267 117 G C -0.302 174.607 174.900 0.014 0.000 1.233 117 G CA -0.434 44.681 45.100 0.025 0.000 0.885 117 G HN 0.398 nan 8.290 nan 0.000 0.490 118 R N 0.736 121.242 120.500 0.010 0.000 2.771 118 R HA 0.606 4.946 4.340 -0.001 0.000 0.274 118 R C -0.034 176.274 176.300 0.014 0.000 0.987 118 R CA -0.864 55.237 56.100 0.001 0.000 0.908 118 R CB 1.728 32.022 30.300 -0.011 0.000 1.213 118 R HN 0.682 nan 8.270 nan 0.000 0.468 119 A N 1.560 124.388 122.820 0.014 0.000 2.483 119 A HA 0.123 4.442 4.320 -0.001 0.000 0.238 119 A C 0.901 178.522 177.584 0.061 0.000 1.070 119 A CA 0.152 52.218 52.037 0.047 0.000 0.770 119 A CB 0.318 19.355 19.000 0.061 0.000 1.008 119 A HN 0.680 nan 8.150 nan 0.000 0.497 120 K N 0.209 120.670 120.400 0.102 0.000 2.148 120 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 120 K C 0.010 176.727 176.600 0.195 0.000 1.050 120 K CA 1.230 57.590 56.287 0.122 0.000 0.942 120 K CB 0.121 32.693 32.500 0.120 0.000 0.724 120 K HN 0.755 nan 8.250 nan 0.000 0.446 121 W N -0.213 121.098 121.300 0.019 0.000 2.819 121 W HA 0.519 5.178 4.660 -0.001 0.000 0.337 121 W C -1.786 174.749 176.519 0.028 0.000 1.077 121 W CA -0.568 56.796 57.345 0.030 0.000 1.226 121 W CB 1.467 30.943 29.460 0.027 0.000 1.419 121 W HN -0.129 nan 8.180 nan 0.000 0.502 122 A N 5.105 127.337 122.820 -0.981 0.000 2.572 122 A HA 0.834 5.153 4.320 -0.001 0.000 0.295 122 A C -1.825 174.981 177.584 -1.297 0.000 1.072 122 A CA -1.022 50.388 52.037 -1.045 0.000 0.691 122 A CB 2.112 20.840 19.000 -0.454 0.000 1.291 122 A HN 0.738 nan 8.150 nan 0.000 0.404 123 R N 0.979 120.915 120.500 -0.941 0.000 2.686 123 R HA 0.723 5.062 4.340 -0.001 0.000 0.283 123 R C -2.156 174.026 176.300 -0.198 0.000 0.978 123 R CA -0.384 55.439 56.100 -0.461 0.000 0.897 123 R CB 2.100 32.242 30.300 -0.264 0.000 1.192 123 R HN 0.556 nan 8.270 nan 0.000 0.457 124 V N 3.044 122.911 119.914 -0.079 0.000 2.540 124 V HA 0.471 4.590 4.120 -0.001 0.000 0.302 124 V C -0.224 175.887 176.094 0.027 0.000 1.035 124 V CA -0.500 61.801 62.300 0.002 0.000 0.873 124 V CB 2.090 33.964 31.823 0.085 0.000 0.992 124 V HN 0.995 nan 8.190 nan 0.000 0.428 125 T N 1.263 115.837 114.554 0.033 0.000 2.908 125 T HA 0.979 5.328 4.350 -0.001 0.000 0.290 125 T C -0.010 174.702 174.700 0.019 0.000 1.034 125 T CA 0.015 62.134 62.100 0.032 0.000 1.010 125 T CB 2.213 71.105 68.868 0.040 0.000 1.068 125 T HN 1.279 nan 8.240 nan 0.000 0.481 126 G N 0.723 109.528 108.800 0.008 0.000 2.441 126 G HA2 0.458 4.417 3.960 -0.001 0.000 0.225 126 G HA3 0.458 4.417 3.960 -0.001 0.000 0.225 126 G C -2.035 172.858 174.900 -0.011 0.000 1.200 126 G CA -0.966 44.130 45.100 -0.008 0.000 0.947 126 G HN 0.874 nan 8.290 nan 0.000 0.484 127 L N 1.523 122.729 121.223 -0.027 0.000 2.342 127 L HA 0.503 4.843 4.340 -0.001 0.000 0.271 127 L C -0.285 176.565 176.870 -0.033 0.000 1.008 127 L CA -1.056 53.772 54.840 -0.021 0.000 0.818 127 L CB 1.954 44.002 42.059 -0.019 0.000 1.296 127 L HN 0.846 nan 8.230 nan 0.000 0.427 128 D N 1.233 121.624 120.400 -0.015 0.000 2.478 128 D HA 0.235 4.874 4.640 -0.001 0.000 0.269 128 D C 0.937 177.228 176.300 -0.015 0.000 1.232 128 D CA -0.257 53.736 54.000 -0.013 0.000 1.059 128 D CB 0.872 41.679 40.800 0.011 0.000 1.104 128 D HN 0.511 nan 8.370 nan 0.000 0.566 129 A N -0.498 122.319 122.820 -0.006 0.000 2.070 129 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 129 A C 1.363 178.946 177.584 -0.002 0.000 1.159 129 A CA 1.344 53.379 52.037 -0.003 0.000 0.656 129 A CB -0.569 18.442 19.000 0.019 0.000 0.800 129 A HN 0.539 nan 8.150 nan 0.000 0.453 130 D N -1.302 119.098 120.400 0.001 0.000 2.340 130 D HA 0.226 4.865 4.640 -0.001 0.000 0.220 130 D C 1.384 177.683 176.300 -0.001 0.000 1.039 130 D CA 1.030 55.031 54.000 0.001 0.000 0.866 130 D CB 0.102 40.904 40.800 0.003 0.000 0.913 130 D HN 0.575 nan 8.370 nan 0.000 0.523 131 G N 0.713 109.511 108.800 -0.004 0.000 2.143 131 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.249 131 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.249 131 G C 0.380 175.279 174.900 -0.001 0.000 0.981 131 G CA 0.269 45.366 45.100 -0.005 0.000 0.665 131 G HN 0.299 nan 8.290 nan 0.000 0.528 132 S N 1.451 117.152 115.700 0.002 0.000 2.585 132 S HA 0.594 5.063 4.470 -0.001 0.000 0.277 132 S C -2.050 172.555 174.600 0.008 0.000 1.241 132 S CA -0.980 57.224 58.200 0.006 0.000 1.041 132 S CB 1.716 64.922 63.200 0.009 0.000 0.987 132 S HN 0.176 nan 8.310 nan 0.000 0.512 133 P HA 0.168 nan 4.420 nan 0.000 0.266 133 P C -1.004 176.309 177.300 0.021 0.000 1.195 133 P CA -0.055 63.054 63.100 0.015 0.000 0.768 133 P CB 0.484 32.195 31.700 0.019 0.000 0.838 134 V N 2.495 122.422 119.914 0.023 0.000 2.789 134 V HA 0.664 4.784 4.120 -0.001 0.000 0.311 134 V C -1.031 175.089 176.094 0.043 0.000 1.073 134 V CA -0.422 61.900 62.300 0.036 0.000 0.921 134 V CB 2.263 34.109 31.823 0.038 0.000 1.009 134 V HN 0.531 nan 8.190 nan 0.000 0.426 135 S N 6.757 122.492 115.700 0.059 0.000 2.672 135 S HA 0.707 5.176 4.470 -0.001 0.000 0.291 135 S C -0.996 173.656 174.600 0.086 0.000 1.145 135 S CA -0.638 57.602 58.200 0.067 0.000 1.013 135 S CB 0.932 64.174 63.200 0.070 0.000 1.017 135 S HN 0.951 nan 8.310 nan 0.000 0.487 136 I N 2.217 122.843 120.570 0.093 0.000 2.608 136 I HA 0.876 5.045 4.170 -0.001 0.000 0.295 136 I C -0.772 175.426 176.117 0.136 0.000 1.049 136 I CA -0.786 60.598 61.300 0.140 0.000 1.063 136 I CB 2.065 40.192 38.000 0.212 0.000 1.248 136 I HN 0.771 nan 8.210 nan 0.000 0.424 137 E N 3.579 123.869 120.200 0.150 0.000 2.445 137 E HA 0.871 5.221 4.350 -0.001 0.000 0.279 137 E C -1.032 175.621 176.600 0.088 0.000 1.018 137 E CA -1.078 55.361 56.400 0.065 0.000 0.816 137 E CB 2.412 32.154 29.700 0.070 0.000 1.356 137 E HN 1.044 nan 8.360 nan 0.000 0.462 138 G N -0.020 108.801 108.800 0.035 0.000 2.340 138 G HA2 0.491 4.450 3.960 -0.001 0.000 0.299 138 G HA3 0.491 4.450 3.960 -0.001 0.000 0.299 138 G C -0.791 174.171 174.900 0.103 0.000 1.291 138 G CA -0.066 45.099 45.100 0.108 0.000 0.841 138 G HN 0.869 nan 8.290 nan 0.000 0.500 139 T N -3.070 111.581 114.554 0.161 0.000 2.804 139 T HA 0.797 5.147 4.350 -0.001 0.000 0.272 139 T C 1.509 176.275 174.700 0.109 0.000 0.986 139 T CA 0.664 62.858 62.100 0.156 0.000 0.999 139 T CB 1.173 70.147 68.868 0.176 0.000 1.307 139 T HN 2.589 nan 8.240 nan 0.000 0.586 140 G N 0.729 109.579 108.800 0.082 0.000 2.672 140 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.324 140 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.324 140 G C 0.856 175.779 174.900 0.038 0.000 1.286 140 G CA 0.891 46.023 45.100 0.054 0.000 1.004 140 G HN 1.364 nan 8.290 nan 0.000 0.548 141 L N -0.376 120.873 121.223 0.043 0.000 2.046 141 L HA 0.181 4.520 4.340 -0.001 0.000 0.208 141 L C 2.583 179.465 176.870 0.020 0.000 1.077 141 L CA 2.911 57.760 54.840 0.016 0.000 0.747 141 L CB -0.731 41.342 42.059 0.023 0.000 0.896 141 L HN 0.557 nan 8.230 nan 0.000 0.432 142 F N 0.196 120.104 119.950 -0.071 0.000 2.102 142 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 142 F C 2.352 178.062 175.800 -0.150 0.000 1.105 142 F CA 1.553 59.492 58.000 -0.101 0.000 1.239 142 F CB -0.587 38.363 39.000 -0.082 0.000 0.991 142 F HN 0.167 nan 8.300 nan 0.000 0.474 143 A N 0.190 123.008 122.820 -0.002 0.000 1.933 143 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 143 A C 2.346 179.824 177.584 -0.177 0.000 1.175 143 A CA 1.690 53.644 52.037 -0.140 0.000 0.628 143 A CB -0.838 18.110 19.000 -0.087 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.444 144 R N -1.029 119.396 120.500 -0.124 0.000 2.081 144 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 144 R C 2.259 178.453 176.300 -0.175 0.000 1.131 144 R CA 1.759 57.788 56.100 -0.118 0.000 0.960 144 R CB -0.318 29.929 30.300 -0.089 0.000 0.856 144 R HN 0.509 nan 8.270 nan 0.000 0.436 145 M N 0.925 120.366 119.600 -0.266 0.000 2.080 145 M HA -0.179 4.301 4.480 -0.001 0.000 0.260 145 M C 1.940 177.976 176.300 -0.440 0.000 1.068 145 M CA 1.709 56.792 55.300 -0.361 0.000 1.109 145 M CB -0.460 31.885 32.600 -0.426 0.000 1.342 145 M HN 0.303 nan 8.290 nan 0.000 0.405 146 L N -0.124 120.788 121.223 -0.518 0.000 2.046 146 L HA -0.265 4.075 4.340 -0.001 0.000 0.208 146 L C 2.530 179.182 176.870 -0.363 0.000 1.077 146 L CA 1.480 56.010 54.840 -0.516 0.000 0.747 146 L CB -0.760 41.036 42.059 -0.438 0.000 0.896 146 L HN 0.406 nan 8.230 nan 0.000 0.432 147 Q N -1.155 118.496 119.800 -0.248 0.000 2.079 147 Q HA -0.248 4.091 4.340 -0.001 0.000 0.200 147 Q C 2.090 178.007 176.000 -0.138 0.000 0.974 147 Q CA 1.699 57.404 55.803 -0.164 0.000 0.840 147 Q CB -0.238 28.429 28.738 -0.118 0.000 0.898 147 Q HN 0.558 nan 8.270 nan 0.000 0.430 148 H N 0.510 119.434 119.070 -0.242 0.000 2.321 148 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 148 H C 1.772 176.946 175.328 -0.257 0.000 1.087 148 H CA 1.529 57.440 56.048 -0.229 0.000 1.319 148 H CB 0.434 30.070 29.762 -0.211 0.000 1.379 148 H HN 0.115 nan 8.280 nan 0.000 0.501 149 E N -0.223 119.888 120.200 -0.148 0.000 2.072 149 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 149 E C 2.528 179.011 176.600 -0.195 0.000 0.982 149 E CA 1.575 57.826 56.400 -0.247 0.000 0.803 149 E CB -0.869 28.214 29.700 -1.028 0.000 0.755 149 E HN 0.735 nan 8.360 nan 0.000 0.453 150 T N -1.034 113.371 114.554 -0.247 0.000 2.759 150 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 150 T C 2.142 176.842 174.700 -0.001 0.000 1.042 150 T CA 1.516 63.584 62.100 -0.054 0.000 1.140 150 T CB -0.922 67.919 68.868 -0.044 0.000 0.864 150 T HN 0.196 nan 8.240 nan 0.000 0.455 151 G N 1.265 110.030 108.800 -0.059 0.000 2.476 151 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 151 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 151 G C 1.566 176.474 174.900 0.014 0.000 1.164 151 G CA 1.021 46.114 45.100 -0.013 0.000 0.768 151 G HN 0.572 nan 8.290 nan 0.000 0.560 152 H N 0.483 119.527 119.070 -0.042 0.000 2.319 152 H HA 0.011 4.566 4.556 -0.001 0.000 0.299 152 H C 2.778 178.080 175.328 -0.044 0.000 1.092 152 H CA 1.293 57.307 56.048 -0.056 0.000 1.302 152 H CB -0.429 29.303 29.762 -0.050 0.000 1.373 152 H HN 0.274 nan 8.280 nan 0.000 0.497 153 L N 0.441 121.741 121.223 0.128 0.000 2.275 153 L HA -0.135 4.205 4.340 -0.001 0.000 0.215 153 L C 1.356 178.247 176.870 0.035 0.000 1.119 153 L CA 0.826 55.713 54.840 0.079 0.000 0.790 153 L CB -0.148 41.978 42.059 0.111 0.000 0.919 153 L HN 0.091 nan 8.230 nan 0.000 0.443 154 D N -0.092 120.335 120.400 0.046 0.000 2.339 154 D HA 0.101 4.740 4.640 -0.001 0.000 0.217 154 D C 1.503 177.657 176.300 -0.244 0.000 1.050 154 D CA 0.926 54.938 54.000 0.021 0.000 0.856 154 D CB 0.642 41.577 40.800 0.225 0.000 0.922 154 D HN 0.322 nan 8.370 nan 0.000 0.518 155 G N 0.268 108.915 108.800 -0.254 0.000 2.130 155 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 155 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 155 G C -0.130 174.399 174.900 -0.619 0.000 0.999 155 G CA -0.475 44.367 45.100 -0.428 0.000 0.686 155 G HN 0.190 nan 8.290 nan 0.000 0.515 156 F N -0.527 119.399 119.950 -0.041 0.000 2.561 156 F HA 0.818 5.345 4.527 -0.001 0.000 0.321 156 F C 0.621 176.320 175.800 -0.168 0.000 1.065 156 F CA -1.221 56.739 58.000 -0.067 0.000 0.934 156 F CB 1.532 40.483 39.000 -0.082 0.000 1.215 156 F HN -0.015 nan 8.300 nan 0.000 0.471 157 L N 1.251 122.523 121.223 0.083 0.000 2.332 157 L HA 0.303 4.643 4.340 -0.001 0.000 0.269 157 L C 0.946 177.764 176.870 -0.087 0.000 1.016 157 L CA -0.984 53.810 54.840 -0.078 0.000 0.809 157 L CB 1.294 43.359 42.059 0.010 0.000 1.280 157 L HN 0.826 nan 8.230 nan 0.000 0.447 158 Y N -0.105 120.070 120.300 -0.207 0.000 2.333 158 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 158 Y C 1.750 177.643 175.900 -0.012 0.000 1.144 158 Y CA 0.777 58.806 58.100 -0.118 0.000 1.228 158 Y CB -0.490 37.935 38.460 -0.058 0.000 0.985 158 Y HN 0.388 nan 8.280 nan 0.000 0.542 159 L N 0.827 121.605 121.223 -0.742 0.000 2.081 159 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 159 L C 1.789 178.525 176.870 -0.224 0.000 1.080 159 L CA 1.616 56.134 54.840 -0.537 0.000 0.754 159 L CB -0.634 41.201 42.059 -0.373 0.000 0.893 159 L HN 0.312 nan 8.230 nan 0.000 0.433 160 D N 0.015 120.344 120.400 -0.117 0.000 2.310 160 D HA -0.127 4.513 4.640 -0.001 0.000 0.212 160 D C 2.098 178.343 176.300 -0.090 0.000 0.965 160 D CA 0.900 54.870 54.000 -0.050 0.000 0.879 160 D CB -0.004 40.835 40.800 0.066 0.000 0.921 160 D HN 0.287 nan 8.370 nan 0.000 0.510 161 R N -0.301 120.145 120.500 -0.091 0.000 2.280 161 R HA 0.231 4.570 4.340 -0.001 0.000 0.195 161 R C 0.718 177.007 176.300 -0.019 0.000 0.935 161 R CA -0.076 55.986 56.100 -0.063 0.000 1.033 161 R CB 0.202 30.480 30.300 -0.036 0.000 0.964 161 R HN 0.090 nan 8.270 nan 0.000 0.489 162 L N 2.115 123.320 121.223 -0.030 0.000 2.461 162 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 162 L C 0.459 177.347 176.870 0.029 0.000 1.197 162 L CA -0.075 54.776 54.840 0.018 0.000 0.836 162 L CB 0.353 42.382 42.059 -0.051 0.000 1.105 162 L HN 0.135 nan 8.230 nan 0.000 0.477 163 I N -1.509 119.122 120.570 0.101 0.000 3.042 163 I HA 0.839 5.008 4.170 -0.001 0.000 0.310 163 I C 0.747 176.887 176.117 0.038 0.000 1.117 163 I CA -0.583 60.752 61.300 0.059 0.000 1.003 163 I CB 1.725 39.761 38.000 0.059 0.000 1.228 163 I HN 0.711 nan 8.210 nan 0.000 0.443 164 G N 3.677 112.463 108.800 -0.023 0.000 2.652 164 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.318 164 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.318 164 G C 0.894 175.724 174.900 -0.117 0.000 1.295 164 G CA 1.263 46.315 45.100 -0.081 0.000 0.999 164 G HN 1.157 nan 8.290 nan 0.000 0.548 165 R N -0.520 119.845 120.500 -0.225 0.000 2.159 165 R HA -0.040 4.299 4.340 -0.001 0.000 0.237 165 R C 2.327 178.546 176.300 -0.135 0.000 1.131 165 R CA 2.305 58.274 56.100 -0.217 0.000 0.982 165 R CB -0.605 29.519 30.300 -0.293 0.000 0.868 165 R HN 0.692 nan 8.270 nan 0.000 0.453 166 Y N 1.288 121.596 120.300 0.014 0.000 2.184 166 Y HA -0.028 4.522 4.550 -0.001 0.000 0.290 166 Y C 2.996 178.797 175.900 -0.166 0.000 1.129 166 Y CA 0.529 58.639 58.100 0.017 0.000 1.144 166 Y CB -0.200 38.306 38.460 0.077 0.000 0.995 166 Y HN 0.200 nan 8.280 nan 0.000 0.513 167 A N 0.558 123.383 122.820 0.009 0.000 1.902 167 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 167 A C 2.150 179.649 177.584 -0.142 0.000 1.181 167 A CA 1.846 53.814 52.037 -0.115 0.000 0.623 167 A CB -0.744 18.217 19.000 -0.065 0.000 0.818 167 A HN 0.430 nan 8.150 nan 0.000 0.443 168 R N -0.366 120.081 120.500 -0.088 0.000 2.080 168 R HA -0.199 4.141 4.340 -0.001 0.000 0.236 168 R C 2.186 178.442 176.300 -0.073 0.000 1.137 168 R CA 1.883 57.941 56.100 -0.072 0.000 0.943 168 R CB -0.366 29.903 30.300 -0.051 0.000 0.846 168 R HN 0.534 nan 8.270 nan 0.000 0.431 169 N N 0.065 118.739 118.700 -0.045 0.000 2.104 169 N HA -0.153 4.587 4.740 -0.001 0.000 0.190 169 N C 1.435 176.892 175.510 -0.088 0.000 1.024 169 N CA 1.838 54.911 53.050 0.038 0.000 0.853 169 N CB -0.266 38.366 38.487 0.242 0.000 1.008 169 N HN 0.387 nan 8.380 nan 0.000 0.424 170 A N 0.454 122.946 122.820 -0.546 0.000 1.898 170 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 170 A C 2.157 179.601 177.584 -0.234 0.000 1.181 170 A CA 1.250 52.818 52.037 -0.782 0.000 0.620 170 A CB -0.366 17.892 19.000 -1.237 0.000 0.819 170 A HN 0.310 nan 8.150 nan 0.000 0.442 171 K N -0.481 119.813 120.400 -0.178 0.000 2.032 171 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 171 K C 2.325 178.904 176.600 -0.036 0.000 1.048 171 K CA 1.677 57.916 56.287 -0.080 0.000 0.927 171 K CB -0.199 32.258 32.500 -0.072 0.000 0.712 171 K HN 0.372 nan 8.250 nan 0.000 0.441 172 R N 0.165 120.644 120.500 -0.034 0.000 2.081 172 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 172 R C 2.389 178.677 176.300 -0.021 0.000 1.131 172 R CA 1.213 57.299 56.100 -0.023 0.000 0.960 172 R CB -0.325 29.965 30.300 -0.017 0.000 0.856 172 R HN 0.206 nan 8.270 nan 0.000 0.436 173 A N 0.588 123.426 122.820 0.030 0.000 1.877 173 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 173 A C 2.334 179.943 177.584 0.041 0.000 1.186 173 A CA 1.489 53.558 52.037 0.053 0.000 0.620 173 A CB -0.588 18.578 19.000 0.275 0.000 0.822 173 A HN 0.123 nan 8.150 nan 0.000 0.443 174 V N 0.171 120.154 119.914 0.115 0.000 2.295 174 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 174 V C 2.477 178.604 176.094 0.055 0.000 1.049 174 V CA 2.343 64.748 62.300 0.175 0.000 1.024 174 V CB -0.688 31.264 31.823 0.216 0.000 0.648 174 V HN 0.531 nan 8.190 nan 0.000 0.447 175 K N 0.707 121.115 120.400 0.013 0.000 2.032 175 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 175 K C 2.411 178.962 176.600 -0.082 0.000 1.048 175 K CA 1.919 58.196 56.287 -0.018 0.000 0.927 175 K CB -0.395 32.091 32.500 -0.023 0.000 0.712 175 K HN 0.642 nan 8.250 nan 0.000 0.441 176 S N -0.203 115.409 115.700 -0.147 0.000 2.428 176 S HA -0.134 4.335 4.470 -0.001 0.000 0.230 176 S C 1.609 176.004 174.600 -0.341 0.000 1.014 176 S CA 0.954 59.019 58.200 -0.225 0.000 0.957 176 S CB -0.395 62.656 63.200 -0.248 0.000 0.784 176 S HN 0.390 nan 8.310 nan 0.000 0.499 177 H N 1.186 119.984 119.070 -0.454 0.000 2.529 177 H HA 0.297 4.852 4.556 -0.001 0.000 0.277 177 H C 1.696 176.730 175.328 -0.489 0.000 0.999 177 H CA 0.510 56.106 56.048 -0.753 0.000 1.256 177 H CB -0.267 28.365 29.762 -1.884 0.000 1.402 177 H HN 0.609 nan 8.280 nan 0.000 0.566 178 G N -0.353 108.366 108.800 -0.135 0.000 2.176 178 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.252 178 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.252 178 G C -0.194 174.831 174.900 0.209 0.000 1.024 178 G CA 0.153 45.269 45.100 0.027 0.000 0.755 178 G HN 0.186 nan 8.290 nan 0.000 0.507 179 W N -0.904 120.458 121.300 0.103 0.000 1.916 179 W HA 0.564 5.223 4.660 -0.001 0.000 0.403 179 W C 1.461 178.015 176.519 0.058 0.000 1.711 179 W CA 0.605 57.998 57.345 0.079 0.000 1.879 179 W CB -0.181 29.326 29.460 0.078 0.000 1.359 179 W HN 1.244 nan 8.180 nan 0.000 0.718 180 G N -0.655 108.330 108.800 0.308 0.000 2.141 180 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.242 180 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.242 180 G C -0.519 174.438 174.900 0.095 0.000 0.982 180 G CA 0.107 45.299 45.100 0.152 0.000 0.662 180 G HN 0.936 nan 8.290 nan 0.000 0.527 181 V N -3.174 116.814 119.914 0.123 0.000 2.919 181 V HA 0.944 5.064 4.120 -0.001 0.000 0.316 181 V C -2.181 173.961 176.094 0.081 0.000 1.077 181 V CA -2.825 59.526 62.300 0.085 0.000 0.977 181 V CB 1.958 33.834 31.823 0.087 0.000 1.039 181 V HN 0.024 nan 8.190 nan 0.000 0.441 182 P HA 0.450 nan 4.420 nan 0.000 0.272 182 P C 0.848 178.176 177.300 0.047 0.000 1.240 182 P CA 1.393 64.524 63.100 0.051 0.000 0.791 182 P CB 0.857 32.580 31.700 0.038 0.000 0.978 183 G N -0.581 108.239 108.800 0.033 0.000 2.157 183 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.248 183 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.248 183 G C -0.262 174.657 174.900 0.032 0.000 0.979 183 G CA -0.345 44.772 45.100 0.028 0.000 0.650 183 G HN 0.405 nan 8.290 nan 0.000 0.529 184 L N 1.288 122.528 121.223 0.027 0.000 2.325 184 L HA 0.759 5.098 4.340 -0.001 0.000 0.279 184 L C 0.683 177.551 176.870 -0.003 0.000 1.054 184 L CA -0.022 54.833 54.840 0.026 0.000 0.804 184 L CB 1.816 43.883 42.059 0.013 0.000 1.200 184 L HN 0.540 nan 8.230 nan 0.000 0.436 185 S N 1.142 116.863 115.700 0.036 0.000 2.611 185 S HA 0.666 5.136 4.470 -0.001 0.000 0.268 185 S C -1.803 172.903 174.600 0.176 0.000 1.156 185 S CA -0.952 57.277 58.200 0.048 0.000 0.817 185 S CB 2.046 65.234 63.200 -0.020 0.000 1.122 185 S HN 0.740 nan 8.310 nan 0.000 0.466 186 W N 0.661 121.926 121.300 -0.058 0.000 3.031 186 W HA 0.795 5.455 4.660 -0.001 0.000 0.337 186 W C -2.507 174.002 176.519 -0.018 0.000 1.187 186 W CA -1.366 55.963 57.345 -0.028 0.000 1.166 186 W CB 1.199 30.643 29.460 -0.028 0.000 1.437 186 W HN 0.746 nan 8.180 nan 0.000 0.551 187 L N 4.529 125.765 121.223 0.022 0.000 2.318 187 L HA 0.518 4.857 4.340 -0.001 0.000 0.277 187 L C -2.465 174.341 176.870 -0.108 0.000 1.008 187 L CA -2.491 52.254 54.840 -0.159 0.000 0.846 187 L CB 0.888 42.921 42.059 -0.042 0.000 1.220 187 L HN 0.037 nan 8.230 nan 0.000 0.423 188 P HA 0.278 nan 4.420 nan 0.000 0.266 188 P C 0.771 178.074 177.300 0.005 0.000 1.195 188 P CA 0.922 63.944 63.100 -0.131 0.000 0.768 188 P CB 0.796 32.328 31.700 -0.280 0.000 0.838 189 G N 1.833 110.692 108.800 0.099 0.000 2.267 189 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 189 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 189 G C 0.951 175.893 174.900 0.069 0.000 0.998 189 G CA 0.653 45.796 45.100 0.071 0.000 0.620 189 G HN 0.585 nan 8.290 nan 0.000 0.529 190 E N 0.131 120.378 120.200 0.079 0.000 2.182 190 E HA 0.102 4.451 4.350 -0.001 0.000 0.195 190 E C 0.076 176.743 176.600 0.112 0.000 0.933 190 E CA 0.020 56.466 56.400 0.077 0.000 0.940 190 E CB 0.300 30.033 29.700 0.055 0.000 0.945 190 E HN 0.349 nan 8.360 nan 0.000 0.477 191 D N 2.825 123.327 120.400 0.171 0.000 2.382 191 D HA 0.110 4.749 4.640 -0.001 0.000 0.240 191 D C -2.086 174.331 176.300 0.195 0.000 1.146 191 D CA -1.033 53.089 54.000 0.203 0.000 0.897 191 D CB 0.693 41.685 40.800 0.320 0.000 1.197 191 D HN 0.182 nan 8.370 nan 0.000 0.432 192 P HA -0.024 nan 4.420 nan 0.000 0.269 192 P C -0.046 177.281 177.300 0.046 0.000 1.215 192 P CA -0.223 62.918 63.100 0.068 0.000 0.780 192 P CB 0.673 32.381 31.700 0.014 0.000 0.898 193 D N 3.162 123.602 120.400 0.067 0.000 2.434 193 D HA -0.009 4.631 4.640 -0.001 0.000 0.252 193 D C -1.128 175.081 176.300 -0.152 0.000 1.185 193 D CA -1.090 52.938 54.000 0.046 0.000 0.886 193 D CB 0.736 41.617 40.800 0.135 0.000 1.148 193 D HN 0.226 nan 8.370 nan 0.000 0.483 194 P HA 0.013 nan 4.420 nan 0.000 0.241 194 P C 0.536 177.418 177.300 -0.696 0.000 1.191 194 P CA 0.316 63.048 63.100 -0.614 0.000 0.771 194 P CB 0.025 31.122 31.700 -1.005 0.000 0.929 195 F N -0.328 119.441 119.950 -0.303 0.000 2.668 195 F HA 0.423 4.949 4.527 -0.001 0.000 0.301 195 F C 1.597 177.053 175.800 -0.574 0.000 1.106 195 F CA 0.202 57.936 58.000 -0.444 0.000 1.289 195 F CB -0.049 38.624 39.000 -0.546 0.000 1.006 195 F HN -0.026 nan 8.300 nan 0.000 0.535 196 G N 0.259 108.951 108.800 -0.180 0.000 2.168 196 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.257 196 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.257 196 G C 0.131 175.077 174.900 0.078 0.000 0.997 196 G CA 0.146 45.208 45.100 -0.063 0.000 0.708 196 G HN 0.380 nan 8.290 nan 0.000 0.520 197 H N 0.000 119.130 119.070 0.100 0.000 2.539 197 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 197 H CA 0.000 56.101 56.048 0.089 0.000 1.023 197 H CB 0.000 29.826 29.762 0.106 0.000 1.292 197 H HN 0.000 nan 8.280 nan 0.000 0.496