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 3krv_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMKVYDVTAP IYEGMPVYKN KPEKQPKRTT ITNGYVTESR IDMDVHTGTH DATA SEQUENCE IDAPLHMVEX XXTFETIPLN DLVGPCKLFD LTHVNDRITK DDIAHLDIQE DATA SEQUENCE GDFVLFKTKN SFEDAFHFEF IFVAEDAARY LADKQIRGVG IDALGIERAQ DATA SEQUENCE EGHPTHKTLF SAGVIIIEGL RLKDVPEGRY FMVAAPLKLV GTDAAPARVL DATA SEQUENCE LFDR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.037 0.000 1.274 0 A CA 0.000 52.050 52.037 0.021 0.000 0.836 0 A CB 0.000 19.008 19.000 0.012 0.000 0.831 1 M N 2.085 121.715 119.600 0.050 0.000 2.269 1 M HA 0.225 4.703 4.480 -0.004 0.000 0.350 1 M C -0.007 176.342 176.300 0.081 0.000 1.429 1 M CA 0.767 56.124 55.300 0.096 0.000 1.063 1 M CB 0.139 32.812 32.600 0.123 0.000 1.841 1 M HN 0.540 nan 8.290 nan 0.000 0.455 2 K N 3.903 124.355 120.400 0.087 0.000 2.130 2 K HA 0.509 4.827 4.320 -0.004 0.000 0.268 2 K C -1.408 175.154 176.600 -0.063 0.000 0.983 2 K CA -0.656 55.600 56.287 -0.050 0.000 0.893 2 K CB 1.616 34.035 32.500 -0.135 0.000 1.066 2 K HN 0.510 nan 8.250 nan 0.000 0.450 3 V N 4.318 124.083 119.914 -0.248 0.000 2.409 3 V HA 0.260 4.378 4.120 -0.004 0.000 0.291 3 V C -1.121 174.710 176.094 -0.439 0.000 1.020 3 V CA -0.871 61.213 62.300 -0.361 0.000 0.848 3 V CB 0.648 32.293 31.823 -0.297 0.000 0.990 3 V HN 0.593 nan 8.190 nan 0.000 0.430 4 Y N 2.086 122.203 120.300 -0.306 0.000 2.331 4 Y HA 0.405 4.953 4.550 -0.004 0.000 0.338 4 Y C 0.339 176.085 175.900 -0.258 0.000 0.976 4 Y CA -0.691 57.261 58.100 -0.247 0.000 1.137 4 Y CB 1.249 39.541 38.460 -0.280 0.000 1.172 4 Y HN 0.601 nan 8.280 nan 0.000 0.478 5 D N 3.358 123.719 120.400 -0.065 0.000 2.336 5 D HA 0.155 4.793 4.640 -0.004 0.000 0.249 5 D C 0.138 176.404 176.300 -0.058 0.000 1.213 5 D CA -0.084 53.870 54.000 -0.078 0.000 0.870 5 D CB 1.124 41.883 40.800 -0.068 0.000 1.076 5 D HN 0.389 nan 8.370 nan 0.000 0.483 6 V N 1.595 121.459 119.914 -0.083 0.000 2.982 6 V HA 0.403 4.521 4.120 -0.004 0.000 0.368 6 V C 0.226 176.278 176.094 -0.069 0.000 1.350 6 V CA -0.425 61.821 62.300 -0.091 0.000 1.251 6 V CB -0.085 31.652 31.823 -0.142 0.000 1.284 6 V HN 0.355 nan 8.190 nan 0.000 0.533 7 T N 2.005 116.531 114.554 -0.046 0.000 2.888 7 T HA 0.819 5.167 4.350 -0.004 0.000 0.284 7 T C 0.191 174.891 174.700 -0.000 0.000 1.017 7 T CA 0.204 62.290 62.100 -0.023 0.000 1.022 7 T CB 1.823 70.680 68.868 -0.018 0.000 1.013 7 T HN 0.733 nan 8.240 nan 0.000 0.465 8 A N 3.691 126.522 122.820 0.018 0.000 2.310 8 A HA 0.754 5.071 4.320 -0.004 0.000 0.299 8 A C -2.206 175.418 177.584 0.066 0.000 1.147 8 A CA -1.511 50.552 52.037 0.043 0.000 0.818 8 A CB -0.103 18.924 19.000 0.045 0.000 1.096 8 A HN 0.595 nan 8.150 nan 0.000 0.495 9 P HA 0.444 nan 4.420 nan 0.000 0.276 9 P C -0.926 176.485 177.300 0.185 0.000 1.244 9 P CA -0.079 63.122 63.100 0.168 0.000 0.801 9 P CB 0.761 32.591 31.700 0.217 0.000 1.006 10 I N 2.589 123.262 120.570 0.172 0.000 2.362 10 I HA 0.429 4.596 4.170 -0.004 0.000 0.289 10 I C -0.551 175.668 176.117 0.171 0.000 0.994 10 I CA -0.684 60.651 61.300 0.059 0.000 1.158 10 I CB 0.879 38.893 38.000 0.024 0.000 1.315 10 I HN 0.454 nan 8.210 nan 0.000 0.451 11 Y N 2.478 122.780 120.300 0.004 0.000 2.620 11 Y HA 0.380 4.927 4.550 -0.004 0.000 0.331 11 Y C -1.112 174.790 175.900 0.003 0.000 1.173 11 Y CA -1.461 56.641 58.100 0.003 0.000 1.076 11 Y CB 0.477 38.941 38.460 0.005 0.000 1.336 11 Y HN 0.446 nan 8.280 nan 0.000 0.459 12 E N 1.220 121.490 120.200 0.116 0.000 2.415 12 E HA 0.367 4.715 4.350 -0.004 0.000 0.263 12 E C 0.732 177.394 176.600 0.104 0.000 0.995 12 E CA 1.047 57.476 56.400 0.048 0.000 0.915 12 E CB 0.527 30.264 29.700 0.063 0.000 0.951 12 E HN 1.201 nan 8.360 nan 0.000 0.449 13 G N 2.721 111.519 108.800 -0.005 0.000 2.157 13 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.239 13 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.239 13 G C 0.333 175.210 174.900 -0.038 0.000 0.982 13 G CA 0.384 45.510 45.100 0.043 0.000 0.650 13 G HN 0.582 nan 8.290 nan 0.000 0.527 14 M N -0.399 118.936 119.600 -0.442 0.000 2.157 14 M HA 0.651 5.129 4.480 -0.004 0.000 0.304 14 M C -2.393 173.778 176.300 -0.214 0.000 1.171 14 M CA -1.516 53.383 55.300 -0.667 0.000 1.157 14 M CB -0.105 31.835 32.600 -1.101 0.000 1.403 14 M HN -0.079 nan 8.290 nan 0.000 0.473 15 P HA 0.195 nan 4.420 nan 0.000 0.271 15 P C -0.862 176.414 177.300 -0.041 0.000 1.226 15 P CA -0.320 62.781 63.100 0.001 0.000 0.765 15 P CB 0.657 32.414 31.700 0.095 0.000 0.835 16 V N 1.384 121.244 119.914 -0.091 0.000 3.141 16 V HA 0.482 4.600 4.120 -0.004 0.000 0.312 16 V C -0.807 175.065 176.094 -0.370 0.000 1.157 16 V CA -1.341 60.875 62.300 -0.140 0.000 1.041 16 V CB 1.371 33.114 31.823 -0.134 0.000 1.071 16 V HN 0.259 nan 8.190 nan 0.000 0.441 17 Y N 2.344 122.357 120.300 -0.478 0.000 2.729 17 Y HA 0.225 4.773 4.550 -0.004 0.000 0.331 17 Y C 1.418 176.741 175.900 -0.961 0.000 1.208 17 Y CA 0.780 58.428 58.100 -0.754 0.000 1.521 17 Y CB -0.066 38.181 38.460 -0.355 0.000 1.233 17 Y HN 0.909 nan 8.280 nan 0.000 0.539 18 K N 3.473 122.512 120.400 -2.269 0.000 3.104 18 K HA -0.424 3.894 4.320 -0.004 0.000 0.285 18 K C 0.175 176.406 176.600 -0.615 0.000 1.136 18 K CA 1.251 56.669 56.287 -1.448 0.000 0.842 18 K CB -1.533 30.496 32.500 -0.785 0.000 1.217 18 K HN 1.048 nan 8.250 nan 0.000 0.467 19 N N -1.288 117.054 118.700 -0.598 0.000 2.828 19 N HA -0.202 4.536 4.740 -0.004 0.000 0.248 19 N C -0.872 174.562 175.510 -0.127 0.000 1.044 19 N CA 1.289 54.214 53.050 -0.207 0.000 0.851 19 N CB -0.654 37.826 38.487 -0.011 0.000 1.136 19 N HN 0.371 nan 8.380 nan 0.000 0.572 20 K N 0.874 121.179 120.400 -0.158 0.000 2.412 20 K HA 0.054 4.372 4.320 -0.004 0.000 0.284 20 K C -1.504 175.057 176.600 -0.064 0.000 1.046 20 K CA -1.429 54.810 56.287 -0.081 0.000 0.999 20 K CB 0.708 33.166 32.500 -0.070 0.000 0.941 20 K HN -0.039 nan 8.250 nan 0.000 0.474 21 P HA -0.262 nan 4.420 nan 0.000 0.216 21 P C 0.694 177.974 177.300 -0.033 0.000 1.153 21 P CA 1.271 64.353 63.100 -0.031 0.000 0.858 21 P CB 0.181 31.871 31.700 -0.017 0.000 0.789 22 E N 0.343 120.525 120.200 -0.030 0.000 2.401 22 E HA -0.176 4.172 4.350 -0.004 0.000 0.199 22 E C 1.240 177.817 176.600 -0.038 0.000 1.023 22 E CA 1.120 57.502 56.400 -0.029 0.000 0.859 22 E CB -0.808 28.879 29.700 -0.022 0.000 0.780 22 E HN 0.366 nan 8.360 nan 0.000 0.523 23 K N 0.259 120.629 120.400 -0.050 0.000 2.367 23 K HA 0.083 4.401 4.320 -0.004 0.000 0.194 23 K C 0.531 177.090 176.600 -0.069 0.000 1.027 23 K CA -0.144 56.108 56.287 -0.059 0.000 1.075 23 K CB 0.385 32.846 32.500 -0.066 0.000 0.845 23 K HN 0.062 nan 8.250 nan 0.000 0.529 24 Q N 1.955 121.716 119.800 -0.066 0.000 2.361 24 Q HA 0.085 4.423 4.340 -0.004 0.000 0.276 24 Q C -2.176 173.788 176.000 -0.060 0.000 1.022 24 Q CA -1.209 54.552 55.803 -0.071 0.000 0.898 24 Q CB 0.354 29.058 28.738 -0.056 0.000 1.246 24 Q HN 0.146 nan 8.270 nan 0.000 0.410 25 P HA 0.195 nan 4.420 nan 0.000 0.276 25 P C -1.080 176.203 177.300 -0.027 0.000 1.252 25 P CA -0.317 62.755 63.100 -0.047 0.000 0.802 25 P CB 0.947 32.617 31.700 -0.051 0.000 1.035 26 K N 0.943 121.332 120.400 -0.017 0.000 2.426 26 K HA 0.458 4.775 4.320 -0.004 0.000 0.254 26 K C -0.090 176.509 176.600 -0.001 0.000 0.936 26 K CA -0.659 55.624 56.287 -0.006 0.000 0.801 26 K CB 2.551 35.046 32.500 -0.008 0.000 1.139 26 K HN 0.331 nan 8.250 nan 0.000 0.424 27 R N 1.577 122.082 120.500 0.008 0.000 2.312 27 R HA 0.301 4.639 4.340 -0.004 0.000 0.311 27 R C -0.973 175.330 176.300 0.005 0.000 1.004 27 R CA -0.184 55.922 56.100 0.009 0.000 0.902 27 R CB 1.111 31.423 30.300 0.019 0.000 1.073 27 R HN 0.533 nan 8.270 nan 0.000 0.457 28 T N 3.293 117.847 114.554 0.001 0.000 2.833 28 T HA 0.241 4.589 4.350 -0.004 0.000 0.297 28 T C -0.644 174.054 174.700 -0.003 0.000 1.015 28 T CA -0.451 61.648 62.100 -0.002 0.000 0.963 28 T CB 1.620 70.485 68.868 -0.005 0.000 0.955 28 T HN 0.493 nan 8.240 nan 0.000 0.449 29 T N 4.114 118.667 114.554 -0.002 0.000 2.907 29 T HA 0.657 5.005 4.350 -0.004 0.000 0.284 29 T C -0.025 174.670 174.700 -0.009 0.000 1.004 29 T CA -0.494 61.603 62.100 -0.004 0.000 1.063 29 T CB 0.623 69.491 68.868 -0.001 0.000 0.992 29 T HN 0.426 nan 8.240 nan 0.000 0.483 30 I N 2.091 122.653 120.570 -0.013 0.000 2.499 30 I HA 0.330 4.498 4.170 -0.004 0.000 0.288 30 I C -0.253 175.849 176.117 -0.026 0.000 1.048 30 I CA -0.625 60.664 61.300 -0.019 0.000 1.062 30 I CB 2.297 40.285 38.000 -0.021 0.000 1.238 30 I HN 0.529 nan 8.210 nan 0.000 0.426 31 T N 4.805 119.342 114.554 -0.028 0.000 2.829 31 T HA 0.467 4.815 4.350 -0.004 0.000 0.280 31 T C -0.532 174.136 174.700 -0.054 0.000 0.999 31 T CA -0.801 61.276 62.100 -0.038 0.000 0.983 31 T CB 1.047 69.901 68.868 -0.023 0.000 0.968 31 T HN 0.408 nan 8.240 nan 0.000 0.446 32 N N 2.324 120.971 118.700 -0.089 0.000 2.609 32 N HA 0.459 5.197 4.740 -0.004 0.000 0.268 32 N C 0.781 176.185 175.510 -0.177 0.000 1.106 32 N CA -0.155 52.828 53.050 -0.113 0.000 0.823 32 N CB 1.615 40.031 38.487 -0.120 0.000 1.263 32 N HN 0.979 nan 8.380 nan 0.000 0.533 33 G N 2.292 111.025 108.800 -0.113 0.000 2.565 33 G HA2 -0.424 3.534 3.960 -0.004 0.000 0.295 33 G HA3 -0.424 3.534 3.960 -0.004 0.000 0.295 33 G C 0.634 175.499 174.900 -0.058 0.000 1.165 33 G CA 0.927 45.971 45.100 -0.093 0.000 0.977 33 G HN 0.613 nan 8.290 nan 0.000 0.546 34 Y N -0.079 120.220 120.300 -0.002 0.000 2.523 34 Y HA 0.641 5.189 4.550 -0.004 0.000 0.279 34 Y C 1.281 177.180 175.900 -0.002 0.000 1.139 34 Y CA 0.213 58.312 58.100 -0.002 0.000 1.296 34 Y CB -0.374 38.085 38.460 -0.002 0.000 1.045 34 Y HN 0.350 nan 8.280 nan 0.000 0.538 35 V N 2.598 122.335 119.914 -0.295 0.000 2.405 35 V HA 0.168 4.286 4.120 -0.004 0.000 0.264 35 V C 0.055 176.105 176.094 -0.075 0.000 1.048 35 V CA -0.142 62.062 62.300 -0.159 0.000 0.966 35 V CB 0.551 32.224 31.823 -0.251 0.000 1.015 35 V HN 0.334 nan 8.190 nan 0.000 0.477 36 T N 5.905 120.448 114.554 -0.018 0.000 2.771 36 T HA 0.518 4.866 4.350 -0.004 0.000 0.281 36 T C -0.365 174.328 174.700 -0.011 0.000 0.982 36 T CA -0.483 61.610 62.100 -0.012 0.000 0.978 36 T CB 1.028 69.899 68.868 0.006 0.000 0.930 36 T HN 0.752 nan 8.240 nan 0.000 0.447 37 E N 1.530 121.720 120.200 -0.016 0.000 2.272 37 E HA 0.611 4.959 4.350 -0.004 0.000 0.269 37 E C -0.849 175.745 176.600 -0.010 0.000 0.877 37 E CA -0.810 55.582 56.400 -0.013 0.000 0.755 37 E CB 1.982 31.670 29.700 -0.019 0.000 1.192 37 E HN 0.685 nan 8.360 nan 0.000 0.422 38 S N 2.162 117.858 115.700 -0.007 0.000 2.667 38 S HA 0.668 5.136 4.470 -0.004 0.000 0.292 38 S C -0.471 174.125 174.600 -0.007 0.000 1.126 38 S CA -1.133 57.063 58.200 -0.006 0.000 0.881 38 S CB 1.949 65.149 63.200 -0.001 0.000 1.132 38 S HN 0.387 nan 8.310 nan 0.000 0.492 39 R N -0.154 120.342 120.500 -0.007 0.000 2.637 39 R HA 0.654 4.992 4.340 -0.004 0.000 0.291 39 R C -1.419 174.876 176.300 -0.007 0.000 0.963 39 R CA -0.726 55.368 56.100 -0.009 0.000 0.901 39 R CB 1.818 32.111 30.300 -0.012 0.000 1.160 39 R HN 0.670 nan 8.270 nan 0.000 0.457 40 I N 1.340 121.904 120.570 -0.010 0.000 2.433 40 I HA 0.197 4.365 4.170 -0.004 0.000 0.292 40 I C -1.180 174.927 176.117 -0.016 0.000 1.001 40 I CA -0.322 60.972 61.300 -0.010 0.000 1.119 40 I CB 1.568 39.564 38.000 -0.007 0.000 1.289 40 I HN 0.450 nan 8.210 nan 0.000 0.438 41 D N 9.114 129.503 120.400 -0.018 0.000 2.440 41 D HA 0.487 5.125 4.640 -0.004 0.000 0.239 41 D C -1.095 175.187 176.300 -0.029 0.000 1.084 41 D CA -0.351 53.635 54.000 -0.023 0.000 0.843 41 D CB 0.840 41.629 40.800 -0.020 0.000 1.097 41 D HN 0.555 nan 8.370 nan 0.000 0.531 42 M N 1.373 120.951 119.600 -0.037 0.000 2.501 42 M HA 0.458 4.935 4.480 -0.004 0.000 0.293 42 M C -0.654 175.612 176.300 -0.056 0.000 1.192 42 M CA -1.019 54.252 55.300 -0.047 0.000 0.886 42 M CB 2.264 34.834 32.600 -0.049 0.000 1.710 42 M HN -0.012 nan 8.290 nan 0.000 0.457 43 D N 2.004 122.367 120.400 -0.062 0.000 2.488 43 D HA 0.049 4.687 4.640 -0.004 0.000 0.238 43 D C 1.364 177.599 176.300 -0.108 0.000 1.138 43 D CA 0.198 54.158 54.000 -0.066 0.000 0.873 43 D CB 1.640 42.405 40.800 -0.059 0.000 1.183 43 D HN 0.676 nan 8.370 nan 0.000 0.458 44 V N 2.176 122.008 119.914 -0.137 0.000 3.078 44 V HA -0.143 3.975 4.120 -0.004 0.000 0.265 44 V C 1.059 176.897 176.094 -0.426 0.000 1.122 44 V CA 1.260 63.414 62.300 -0.243 0.000 1.141 44 V CB -0.912 30.753 31.823 -0.263 0.000 0.735 44 V HN 0.490 nan 8.190 nan 0.000 0.498 45 H N -0.055 118.807 119.070 -0.348 0.000 2.507 45 H HA 0.345 4.899 4.556 -0.004 0.000 0.294 45 H C 0.488 175.350 175.328 -0.778 0.000 1.064 45 H CA 0.112 55.658 56.048 -0.838 0.000 1.138 45 H CB -0.040 29.334 29.762 -0.646 0.000 1.515 45 H HN 0.363 nan 8.280 nan 0.000 0.547 46 T N 0.814 115.198 114.554 -0.284 0.000 2.851 46 T HA 0.346 4.694 4.350 -0.004 0.000 0.298 46 T C 1.300 175.993 174.700 -0.012 0.000 0.977 46 T CA 0.432 62.455 62.100 -0.128 0.000 1.126 46 T CB 0.962 69.776 68.868 -0.090 0.000 0.916 46 T HN 0.756 nan 8.240 nan 0.000 0.529 47 G N 4.200 113.029 108.800 0.048 0.000 2.611 47 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.301 47 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.301 47 G C 0.142 175.171 174.900 0.215 0.000 1.233 47 G CA 0.142 45.297 45.100 0.092 0.000 0.993 47 G HN 0.864 nan 8.290 nan 0.000 0.553 48 T N 3.122 117.753 114.554 0.128 0.000 2.761 48 T HA 0.567 4.915 4.350 -0.004 0.000 0.296 48 T C 0.184 174.972 174.700 0.147 0.000 0.934 48 T CA 0.910 63.063 62.100 0.090 0.000 1.091 48 T CB 0.431 69.310 68.868 0.019 0.000 0.896 48 T HN 1.035 nan 8.240 nan 0.000 0.515 49 H N 1.294 120.366 119.070 0.003 0.000 3.037 49 H HA 0.472 5.026 4.556 -0.004 0.000 0.355 49 H C -1.559 173.781 175.328 0.019 0.000 1.263 49 H CA -1.319 54.726 56.048 -0.005 0.000 1.129 49 H CB 0.802 30.553 29.762 -0.019 0.000 1.861 49 H HN 0.241 nan 8.280 nan 0.000 0.546 50 I N 1.738 122.360 120.570 0.085 0.000 2.437 50 I HA 0.239 4.407 4.170 -0.004 0.000 0.298 50 I C -0.010 176.183 176.117 0.125 0.000 0.984 50 I CA -0.176 61.160 61.300 0.061 0.000 1.214 50 I CB 1.160 39.192 38.000 0.052 0.000 1.365 50 I HN 0.587 nan 8.210 nan 0.000 0.469 51 D N 4.594 125.094 120.400 0.166 0.000 2.549 51 D HA 0.647 5.284 4.640 -0.004 0.000 0.251 51 D C -0.801 175.620 176.300 0.202 0.000 1.153 51 D CA -0.189 53.957 54.000 0.242 0.000 0.861 51 D CB 1.905 42.975 40.800 0.451 0.000 1.207 51 D HN 0.675 nan 8.370 nan 0.000 0.543 52 A N 4.022 126.829 122.820 -0.023 0.000 2.320 52 A HA 0.786 5.104 4.320 -0.004 0.000 0.334 52 A C -2.535 174.669 177.584 -0.634 0.000 1.147 52 A CA -1.589 50.347 52.037 -0.168 0.000 0.820 52 A CB 0.875 19.796 19.000 -0.132 0.000 1.218 52 A HN 0.404 nan 8.150 nan 0.000 0.482 53 P HA 0.077 nan 4.420 nan 0.000 0.266 53 P C 0.757 177.619 177.300 -0.730 0.000 1.195 53 P CA -0.089 62.402 63.100 -1.016 0.000 0.768 53 P CB 0.402 31.597 31.700 -0.842 0.000 0.838 54 L N 2.828 123.715 121.223 -0.560 0.000 2.129 54 L HA -0.244 4.094 4.340 -0.004 0.000 0.212 54 L C 2.423 179.166 176.870 -0.212 0.000 1.087 54 L CA 1.784 56.447 54.840 -0.295 0.000 0.757 54 L CB -1.079 40.884 42.059 -0.161 0.000 0.896 54 L HN 0.603 nan 8.230 nan 0.000 0.434 55 H N -2.813 116.195 119.070 -0.104 0.000 2.546 55 H HA -0.069 4.485 4.556 -0.004 0.000 0.277 55 H C 1.897 177.195 175.328 -0.050 0.000 1.004 55 H CA 0.777 56.790 56.048 -0.058 0.000 1.231 55 H CB -0.363 29.377 29.762 -0.037 0.000 1.382 55 H HN 0.399 nan 8.280 nan 0.000 0.580 56 M N 1.197 120.674 119.600 -0.204 0.000 2.476 56 M HA 0.041 4.519 4.480 -0.004 0.000 0.262 56 M C -0.131 176.147 176.300 -0.036 0.000 1.079 56 M CA 0.457 55.715 55.300 -0.071 0.000 1.104 56 M CB 0.636 33.151 32.600 -0.142 0.000 1.409 56 M HN 0.018 nan 8.290 nan 0.000 0.467 57 V N 0.966 120.848 119.914 -0.054 0.000 2.509 57 V HA 0.257 4.374 4.120 -0.004 0.000 0.289 57 V C -0.354 175.726 176.094 -0.023 0.000 1.026 57 V CA -0.779 61.500 62.300 -0.035 0.000 0.872 57 V CB 1.363 33.154 31.823 -0.054 0.000 1.017 57 V HN 0.496 nan 8.190 nan 0.000 0.436 63 F N 2.386 122.333 119.950 -0.005 0.000 2.733 63 F HA 0.479 5.003 4.527 -0.004 0.000 0.344 63 F C 0.775 176.570 175.800 -0.008 0.000 1.179 63 F CA -1.289 56.707 58.000 -0.007 0.000 1.316 63 F CB -0.948 38.049 39.000 -0.005 0.000 1.577 63 F HN 0.359 nan 8.300 nan 0.000 0.591 64 E N 1.617 121.903 120.200 0.144 0.000 2.299 64 E HA 0.319 4.667 4.350 -0.004 0.000 0.272 64 E C 0.097 176.730 176.600 0.054 0.000 1.043 64 E CA 0.038 56.481 56.400 0.072 0.000 0.895 64 E CB 0.550 30.271 29.700 0.036 0.000 1.011 64 E HN 0.396 nan 8.360 nan 0.000 0.432 65 T N 1.413 115.991 114.554 0.040 0.000 2.883 65 T HA 0.458 4.806 4.350 -0.004 0.000 0.296 65 T C 0.310 175.015 174.700 0.008 0.000 1.117 65 T CA -0.969 61.144 62.100 0.021 0.000 1.006 65 T CB 0.415 69.298 68.868 0.024 0.000 1.191 65 T HN 0.392 nan 8.240 nan 0.000 0.508 66 I N 3.379 123.946 120.570 -0.005 0.000 2.821 66 I HA 0.138 4.306 4.170 -0.004 0.000 0.294 66 I C -1.560 174.564 176.117 0.010 0.000 1.210 66 I CA -1.119 60.177 61.300 -0.007 0.000 1.430 66 I CB 0.055 38.049 38.000 -0.009 0.000 1.356 66 I HN 0.525 nan 8.210 nan 0.000 0.563 67 P HA 0.163 nan 4.420 nan 0.000 0.276 67 P C 0.192 177.512 177.300 0.034 0.000 1.244 67 P CA -0.363 62.753 63.100 0.027 0.000 0.801 67 P CB 1.356 33.074 31.700 0.030 0.000 1.006 68 L N 0.828 122.072 121.223 0.034 0.000 2.616 68 L HA 0.058 4.395 4.340 -0.004 0.000 0.229 68 L C 1.556 178.448 176.870 0.037 0.000 1.110 68 L CA 0.300 55.159 54.840 0.032 0.000 0.884 68 L CB -0.643 41.433 42.059 0.028 0.000 1.115 68 L HN 0.251 nan 8.230 nan 0.000 0.481 69 N N 0.574 119.301 118.700 0.044 0.000 2.192 69 N HA -0.205 4.533 4.740 -0.004 0.000 0.188 69 N C 1.086 176.630 175.510 0.056 0.000 1.013 69 N CA 1.544 54.623 53.050 0.048 0.000 0.863 69 N CB -0.046 38.469 38.487 0.048 0.000 0.990 69 N HN 0.279 nan 8.380 nan 0.000 0.430 70 D N -0.832 119.618 120.400 0.083 0.000 2.423 70 D HA 0.163 4.801 4.640 -0.004 0.000 0.212 70 D C 1.485 177.879 176.300 0.156 0.000 1.060 70 D CA 0.094 54.185 54.000 0.152 0.000 0.872 70 D CB 0.252 41.167 40.800 0.191 0.000 1.012 70 D HN 0.208 nan 8.370 nan 0.000 0.503 71 L N 0.479 121.741 121.223 0.065 0.000 2.478 71 L HA 0.062 4.400 4.340 -0.004 0.000 0.223 71 L C 0.302 177.055 176.870 -0.196 0.000 1.140 71 L CA 0.420 55.212 54.840 -0.079 0.000 0.842 71 L CB 0.450 42.495 42.059 -0.023 0.000 0.953 71 L HN -0.239 nan 8.230 nan 0.000 0.452 72 V N 0.236 120.065 119.914 -0.141 0.000 2.380 72 V HA 0.831 4.948 4.120 -0.004 0.000 0.286 72 V C 0.250 176.151 176.094 -0.322 0.000 1.015 72 V CA -0.285 61.896 62.300 -0.199 0.000 0.834 72 V CB 0.965 32.776 31.823 -0.020 0.000 1.009 72 V HN 0.313 nan 8.190 nan 0.000 0.428 73 G N 6.219 114.536 108.800 -0.805 0.000 2.343 73 G HA2 0.333 4.291 3.960 -0.004 0.000 0.289 73 G HA3 0.333 4.291 3.960 -0.004 0.000 0.289 73 G C -3.566 170.912 174.900 -0.703 0.000 1.295 73 G CA -0.805 43.837 45.100 -0.763 0.000 0.869 73 G HN 0.406 nan 8.290 nan 0.000 0.522 74 P HA 0.455 nan 4.420 nan 0.000 0.271 74 P C 0.301 177.563 177.300 -0.064 0.000 1.216 74 P CA -0.109 62.944 63.100 -0.079 0.000 0.776 74 P CB 0.652 32.379 31.700 0.044 0.000 0.881 75 C N 0.883 120.165 119.300 -0.030 0.000 3.259 75 C HA 0.755 5.212 4.460 -0.004 0.000 0.328 75 C C -1.140 173.852 174.990 0.003 0.000 1.425 75 C CA -1.018 58.008 59.018 0.013 0.000 1.465 75 C CB 1.414 29.124 27.740 -0.050 0.000 1.890 75 C HN 0.415 nan 8.230 nan 0.000 0.450 76 K N 0.615 120.997 120.400 -0.030 0.000 2.471 76 K HA 0.689 5.007 4.320 -0.004 0.000 0.252 76 K C -1.583 174.835 176.600 -0.304 0.000 0.938 76 K CA -0.288 55.869 56.287 -0.217 0.000 0.796 76 K CB 2.139 34.466 32.500 -0.289 0.000 1.161 76 K HN 0.728 nan 8.250 nan 0.000 0.425 77 L N 3.860 124.901 121.223 -0.303 0.000 2.313 77 L HA 0.576 4.914 4.340 -0.004 0.000 0.283 77 L C -1.570 175.101 176.870 -0.332 0.000 1.013 77 L CA -0.634 54.086 54.840 -0.199 0.000 0.816 77 L CB 0.515 42.572 42.059 -0.002 0.000 1.236 77 L HN 0.473 nan 8.230 nan 0.000 0.419 78 F N 2.533 122.597 119.950 0.190 0.000 2.495 78 F HA 0.329 4.854 4.527 -0.003 0.000 0.327 78 F C 0.064 175.981 175.800 0.196 0.000 1.103 78 F CA -0.781 57.344 58.000 0.207 0.000 0.949 78 F CB 1.404 40.569 39.000 0.275 0.000 1.142 78 F HN 0.391 nan 8.300 nan 0.000 0.457 79 D N 3.821 124.425 120.400 0.339 0.000 2.339 79 D HA 0.247 4.885 4.640 -0.004 0.000 0.241 79 D C -0.269 176.178 176.300 0.245 0.000 1.183 79 D CA 0.184 54.337 54.000 0.255 0.000 0.859 79 D CB 0.652 41.578 40.800 0.210 0.000 1.067 79 D HN 0.569 nan 8.370 nan 0.000 0.484 80 L N 3.604 124.907 121.223 0.133 0.000 3.218 80 L HA 0.108 4.446 4.340 -0.004 0.000 0.279 80 L C 1.921 178.673 176.870 -0.197 0.000 1.287 80 L CA -0.149 54.617 54.840 -0.123 0.000 1.024 80 L CB 0.426 42.377 42.059 -0.180 0.000 1.409 80 L HN 0.418 nan 8.230 nan 0.000 0.580 81 T N -4.242 110.305 114.554 -0.011 0.000 3.007 81 T HA -0.192 4.156 4.350 -0.004 0.000 0.270 81 T C 1.856 176.512 174.700 -0.073 0.000 1.107 81 T CA 1.254 63.344 62.100 -0.017 0.000 1.118 81 T CB -0.428 68.442 68.868 0.004 0.000 0.889 81 T HN 0.526 nan 8.240 nan 0.000 0.506 82 H N 0.961 120.020 119.070 -0.018 0.000 2.457 82 H HA 0.138 4.692 4.556 -0.004 0.000 0.294 82 H C 0.734 176.036 175.328 -0.043 0.000 1.064 82 H CA 0.229 56.256 56.048 -0.035 0.000 1.330 82 H CB -1.315 28.430 29.762 -0.027 0.000 1.395 82 H HN 0.265 nan 8.280 nan 0.000 0.541 83 V N 3.316 122.956 119.914 -0.455 0.000 2.763 83 V HA -0.053 4.065 4.120 -0.004 0.000 0.306 83 V C 0.434 176.441 176.094 -0.145 0.000 1.059 83 V CA 0.031 62.159 62.300 -0.287 0.000 1.138 83 V CB 0.673 32.285 31.823 -0.351 0.000 0.940 83 V HN 0.459 nan 8.190 nan 0.000 0.489 84 N N 2.827 121.464 118.700 -0.106 0.000 2.319 84 N HA 0.311 5.049 4.740 -0.004 0.000 0.305 84 N C 0.401 175.857 175.510 -0.091 0.000 1.103 84 N CA -0.241 52.763 53.050 -0.076 0.000 0.815 84 N CB 1.846 40.303 38.487 -0.049 0.000 1.288 84 N HN 0.892 nan 8.380 nan 0.000 0.493 85 D N 0.195 120.556 120.400 -0.066 0.000 4.137 85 D HA -0.254 4.384 4.640 -0.004 0.000 0.214 85 D C -0.453 175.759 176.300 -0.147 0.000 1.236 85 D CA 2.159 56.123 54.000 -0.061 0.000 2.360 85 D CB -0.219 40.554 40.800 -0.046 0.000 1.205 85 D HN 0.867 nan 8.370 nan 0.000 0.406 86 R N -0.114 120.212 120.500 -0.290 0.000 2.634 86 R HA 0.535 4.872 4.340 -0.004 0.000 0.263 86 R C -1.097 174.932 176.300 -0.452 0.000 1.060 86 R CA -0.850 54.883 56.100 -0.612 0.000 0.898 86 R CB 0.281 29.912 30.300 -1.115 0.000 1.253 86 R HN 0.185 nan 8.270 nan 0.000 0.461 87 I N 2.929 123.226 120.570 -0.455 0.000 2.396 87 I HA 0.162 4.330 4.170 -0.004 0.000 0.289 87 I C 0.679 176.602 176.117 -0.323 0.000 1.056 87 I CA -0.076 61.004 61.300 -0.367 0.000 1.365 87 I CB 1.456 39.215 38.000 -0.401 0.000 1.407 87 I HN 0.768 nan 8.210 nan 0.000 0.509 88 T N 1.608 116.006 114.554 -0.259 0.000 2.948 88 T HA 0.295 4.643 4.350 -0.004 0.000 0.285 88 T C 0.915 175.498 174.700 -0.195 0.000 1.019 88 T CA -0.920 61.061 62.100 -0.198 0.000 1.013 88 T CB 1.975 70.747 68.868 -0.159 0.000 1.117 88 T HN 0.639 nan 8.240 nan 0.000 0.533 89 K N 0.179 120.475 120.400 -0.173 0.000 2.089 89 K HA -0.254 4.064 4.320 -0.004 0.000 0.210 89 K C 1.645 178.079 176.600 -0.277 0.000 1.048 89 K CA 2.223 58.357 56.287 -0.255 0.000 0.926 89 K CB -0.490 31.877 32.500 -0.222 0.000 0.714 89 K HN 0.721 nan 8.250 nan 0.000 0.448 90 D N 0.726 121.017 120.400 -0.181 0.000 2.182 90 D HA -0.157 4.480 4.640 -0.004 0.000 0.201 90 D C 1.208 177.463 176.300 -0.075 0.000 0.986 90 D CA 1.245 55.169 54.000 -0.127 0.000 0.847 90 D CB -0.056 40.686 40.800 -0.097 0.000 0.942 90 D HN 0.262 nan 8.370 nan 0.000 0.467 91 D N -0.715 119.622 120.400 -0.105 0.000 2.317 91 D HA -0.015 4.623 4.640 -0.004 0.000 0.211 91 D C 1.818 178.057 176.300 -0.102 0.000 0.966 91 D CA 0.595 54.564 54.000 -0.051 0.000 0.876 91 D CB 0.354 41.071 40.800 -0.138 0.000 0.927 91 D HN 0.554 nan 8.370 nan 0.000 0.519 92 I N -3.798 116.630 120.570 -0.236 0.000 4.327 92 I HA 0.374 4.542 4.170 -0.004 0.000 0.331 92 I C 1.883 177.767 176.117 -0.387 0.000 1.348 92 I CA -0.269 60.811 61.300 -0.366 0.000 1.152 92 I CB 0.449 38.247 38.000 -0.336 0.000 1.151 92 I HN -0.257 nan 8.210 nan 0.000 0.410 93 A N 2.394 124.993 122.820 -0.368 0.000 2.019 93 A HA -0.194 4.123 4.320 -0.004 0.000 0.219 93 A C 2.240 179.741 177.584 -0.140 0.000 1.164 93 A CA 1.910 53.695 52.037 -0.419 0.000 0.644 93 A CB -1.111 17.636 19.000 -0.422 0.000 0.805 93 A HN 0.779 nan 8.150 nan 0.000 0.449 94 H N -1.169 117.826 119.070 -0.125 0.000 2.548 94 H HA 0.311 4.865 4.556 -0.004 0.000 0.265 94 H C 0.439 175.747 175.328 -0.033 0.000 0.969 94 H CA -0.179 55.834 56.048 -0.059 0.000 1.155 94 H CB -0.714 29.014 29.762 -0.058 0.000 1.394 94 H HN 0.356 nan 8.280 nan 0.000 0.570 95 L N 1.769 122.679 121.223 -0.521 0.000 2.436 95 L HA 0.031 4.369 4.340 -0.004 0.000 0.265 95 L C 0.549 177.351 176.870 -0.113 0.000 1.168 95 L CA -0.358 54.235 54.840 -0.412 0.000 0.815 95 L CB 0.539 42.143 42.059 -0.758 0.000 1.109 95 L HN 0.037 nan 8.230 nan 0.000 0.462 96 D N 2.996 123.425 120.400 0.048 0.000 2.498 96 D HA 0.248 4.886 4.640 -0.004 0.000 0.229 96 D C -0.582 175.839 176.300 0.202 0.000 1.188 96 D CA 0.156 54.239 54.000 0.138 0.000 1.028 96 D CB -0.267 40.637 40.800 0.172 0.000 1.087 96 D HN 0.214 nan 8.370 nan 0.000 0.510 97 I N 3.384 124.024 120.570 0.118 0.000 2.410 97 I HA 0.234 4.402 4.170 -0.004 0.000 0.286 97 I C -0.113 176.037 176.117 0.055 0.000 1.009 97 I CA -0.885 60.489 61.300 0.123 0.000 1.111 97 I CB 1.471 39.523 38.000 0.086 0.000 1.262 97 I HN 0.074 nan 8.210 nan 0.000 0.443 98 Q N 4.053 123.883 119.800 0.050 0.000 2.359 98 Q HA 0.373 4.711 4.340 -0.004 0.000 0.275 98 Q C -0.505 175.488 176.000 -0.012 0.000 1.082 98 Q CA -0.990 54.821 55.803 0.013 0.000 0.849 98 Q CB 1.792 30.548 28.738 0.031 0.000 1.377 98 Q HN 0.567 nan 8.270 nan 0.000 0.452 99 E N -0.226 119.958 120.200 -0.027 0.000 2.653 99 E HA 0.056 4.404 4.350 -0.004 0.000 0.264 99 E C 0.632 177.226 176.600 -0.011 0.000 0.949 99 E CA 1.478 57.861 56.400 -0.029 0.000 0.953 99 E CB -0.071 29.615 29.700 -0.023 0.000 0.925 99 E HN 0.780 nan 8.360 nan 0.000 0.475 100 G N 3.510 112.300 108.800 -0.017 0.000 2.199 100 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.254 100 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.254 100 G C -0.134 174.773 174.900 0.012 0.000 0.982 100 G CA 0.259 45.359 45.100 0.000 0.000 0.632 100 G HN 0.655 nan 8.290 nan 0.000 0.529 101 D N -0.550 119.855 120.400 0.008 0.000 2.344 101 D HA 0.580 5.217 4.640 -0.004 0.000 0.244 101 D C -0.290 176.027 176.300 0.028 0.000 1.134 101 D CA -0.096 53.932 54.000 0.047 0.000 0.930 101 D CB 0.700 41.543 40.800 0.071 0.000 1.175 101 D HN 0.107 nan 8.370 nan 0.000 0.437 102 F N 1.480 121.415 119.950 -0.024 0.000 2.403 102 F HA 0.321 4.846 4.527 -0.003 0.000 0.355 102 F C -0.284 175.477 175.800 -0.066 0.000 1.119 102 F CA -0.794 57.173 58.000 -0.055 0.000 1.007 102 F CB 0.965 39.920 39.000 -0.075 0.000 1.194 102 F HN 0.047 nan 8.300 nan 0.000 0.443 103 V N 5.277 125.263 119.914 0.119 0.000 2.581 103 V HA 0.690 4.808 4.120 -0.004 0.000 0.303 103 V C -1.016 174.975 176.094 -0.172 0.000 1.041 103 V CA -0.819 61.502 62.300 0.035 0.000 0.907 103 V CB 1.681 33.559 31.823 0.093 0.000 0.994 103 V HN 0.645 nan 8.190 nan 0.000 0.442 104 L N 4.172 125.302 121.223 -0.155 0.000 2.346 104 L HA 0.650 4.988 4.340 -0.004 0.000 0.274 104 L C -1.225 175.582 176.870 -0.105 0.000 1.007 104 L CA -0.347 54.373 54.840 -0.200 0.000 0.818 104 L CB 1.980 43.990 42.059 -0.080 0.000 1.284 104 L HN 0.539 nan 8.230 nan 0.000 0.424 105 F N 1.640 121.670 119.950 0.134 0.000 2.347 105 F HA 0.360 4.885 4.527 -0.003 0.000 0.366 105 F C 0.403 176.253 175.800 0.083 0.000 1.107 105 F CA -1.094 56.985 58.000 0.132 0.000 1.058 105 F CB 1.234 40.294 39.000 0.099 0.000 1.236 105 F HN 0.341 nan 8.300 nan 0.000 0.456 106 K N 3.087 123.651 120.400 0.275 0.000 2.349 106 K HA 0.374 4.692 4.320 -0.004 0.000 0.289 106 K C 0.206 176.920 176.600 0.190 0.000 1.064 106 K CA 0.058 56.455 56.287 0.183 0.000 0.947 106 K CB 0.475 33.068 32.500 0.155 0.000 1.007 106 K HN 0.844 nan 8.250 nan 0.000 0.478 107 T N 0.284 114.941 114.554 0.171 0.000 2.724 107 T HA 0.291 4.638 4.350 -0.004 0.000 0.274 107 T C 0.859 175.686 174.700 0.211 0.000 0.984 107 T CA -0.806 61.374 62.100 0.133 0.000 1.024 107 T CB 0.973 69.897 68.868 0.093 0.000 1.320 107 T HN 0.518 nan 8.240 nan 0.000 0.555 108 K N 0.316 120.801 120.400 0.141 0.000 2.281 108 K HA -0.075 4.243 4.320 -0.004 0.000 0.203 108 K C 1.985 178.703 176.600 0.195 0.000 1.046 108 K CA 1.516 57.908 56.287 0.175 0.000 0.938 108 K CB -0.484 32.037 32.500 0.036 0.000 0.737 108 K HN 0.550 nan 8.250 nan 0.000 0.458 109 N N 0.076 118.855 118.700 0.132 0.000 2.192 109 N HA -0.150 4.588 4.740 -0.004 0.000 0.188 109 N C 1.464 177.007 175.510 0.056 0.000 1.013 109 N CA 1.056 54.157 53.050 0.084 0.000 0.863 109 N CB -0.043 38.499 38.487 0.091 0.000 0.990 109 N HN -0.001 nan 8.380 nan 0.000 0.430 110 S N -0.223 115.504 115.700 0.045 0.000 2.447 110 S HA 0.030 4.498 4.470 -0.004 0.000 0.233 110 S C 0.829 175.221 174.600 -0.347 0.000 1.006 110 S CA 0.710 58.803 58.200 -0.178 0.000 0.957 110 S CB -0.110 62.900 63.200 -0.316 0.000 0.773 110 S HN 0.302 nan 8.310 nan 0.000 0.507 111 F N 1.484 121.435 119.950 0.002 0.000 2.693 111 F HA 0.321 4.846 4.527 -0.004 0.000 0.303 111 F C 0.728 176.527 175.800 -0.001 0.000 1.097 111 F CA -0.112 57.890 58.000 0.003 0.000 1.330 111 F CB 0.243 39.241 39.000 -0.002 0.000 1.067 111 F HN 0.025 nan 8.300 nan 0.000 0.565 112 E N 0.008 120.262 120.200 0.089 0.000 2.212 112 E HA 0.176 4.523 4.350 -0.004 0.000 0.268 112 E C -0.180 176.488 176.600 0.115 0.000 0.902 112 E CA -0.444 56.010 56.400 0.088 0.000 0.779 112 E CB 1.560 31.233 29.700 -0.045 0.000 1.172 112 E HN -0.039 nan 8.360 nan 0.000 0.409 113 D N 0.633 121.126 120.400 0.156 0.000 2.380 113 D HA 0.115 4.753 4.640 -0.004 0.000 0.212 113 D C 0.250 176.646 176.300 0.159 0.000 1.021 113 D CA 0.297 54.376 54.000 0.132 0.000 0.884 113 D CB 0.526 41.393 40.800 0.112 0.000 1.001 113 D HN 0.416 nan 8.370 nan 0.000 0.506 114 A N 0.311 123.248 122.820 0.196 0.000 2.264 114 A HA 0.412 4.730 4.320 -0.004 0.000 0.304 114 A C -0.469 177.232 177.584 0.195 0.000 1.100 114 A CA -0.534 51.595 52.037 0.154 0.000 0.839 114 A CB 0.332 19.372 19.000 0.068 0.000 1.121 114 A HN 0.050 nan 8.150 nan 0.000 0.496 115 F N 0.966 120.932 119.950 0.026 0.000 2.578 115 F HA 0.281 4.806 4.527 -0.004 0.000 0.376 115 F C 0.065 175.848 175.800 -0.029 0.000 1.085 115 F CA 1.026 59.033 58.000 0.012 0.000 1.260 115 F CB 0.102 39.049 39.000 -0.088 0.000 1.095 115 F HN 0.567 nan 8.300 nan 0.000 0.573 116 H N 6.248 124.895 119.070 -0.704 0.000 2.547 116 H HA 0.253 4.807 4.556 -0.004 0.000 0.342 116 H C 0.311 175.217 175.328 -0.704 0.000 1.048 116 H CA -0.582 55.231 56.048 -0.392 0.000 1.204 116 H CB 0.997 30.683 29.762 -0.127 0.000 1.493 116 H HN 0.653 nan 8.280 nan 0.000 0.511 117 F N 0.841 120.615 119.950 -0.294 0.000 2.202 117 F HA -0.116 4.409 4.527 -0.003 0.000 0.301 117 F C 1.178 176.903 175.800 -0.126 0.000 1.082 117 F CA 1.272 59.212 58.000 -0.099 0.000 1.313 117 F CB 0.306 39.330 39.000 0.040 0.000 1.024 117 F HN 0.504 nan 8.300 nan 0.000 0.495 118 E N 0.937 121.196 120.200 0.099 0.000 2.462 118 E HA 0.105 4.453 4.350 -0.004 0.000 0.255 118 E C -0.479 176.106 176.600 -0.026 0.000 1.311 118 E CA -0.493 55.888 56.400 -0.031 0.000 1.629 118 E CB -0.390 29.329 29.700 0.032 0.000 1.510 118 E HN 0.220 nan 8.360 nan 0.000 0.438 119 F N -0.526 119.434 119.950 0.018 0.000 2.490 119 F HA 0.171 4.696 4.527 -0.003 0.000 0.336 119 F C 0.479 176.374 175.800 0.158 0.000 1.178 119 F CA -1.166 56.854 58.000 0.034 0.000 1.301 119 F CB 0.237 39.234 39.000 -0.005 0.000 1.175 119 F HN -0.096 nan 8.300 nan 0.000 0.593 120 I N 4.185 124.944 120.570 0.316 0.000 2.587 120 I HA 0.061 4.228 4.170 -0.004 0.000 0.284 120 I C -0.050 176.321 176.117 0.423 0.000 1.134 120 I CA -0.288 61.141 61.300 0.215 0.000 1.410 120 I CB -1.278 36.780 38.000 0.096 0.000 1.392 120 I HN 0.768 nan 8.210 nan 0.000 0.545 121 F N 5.407 125.444 119.950 0.145 0.000 2.639 121 F HA 0.782 5.307 4.527 -0.004 0.000 0.339 121 F C -0.534 175.327 175.800 0.102 0.000 1.071 121 F CA -1.283 56.848 58.000 0.218 0.000 0.994 121 F CB 0.884 39.994 39.000 0.184 0.000 1.341 121 F HN -0.054 nan 8.300 nan 0.000 0.498 122 V N 2.688 122.742 119.914 0.232 0.000 2.385 122 V HA 0.583 4.701 4.120 -0.004 0.000 0.269 122 V C 0.601 176.729 176.094 0.056 0.000 1.043 122 V CA -0.506 61.820 62.300 0.042 0.000 0.906 122 V CB 0.128 32.042 31.823 0.151 0.000 0.995 122 V HN 1.054 nan 8.190 nan 0.000 0.467 123 A N 3.535 126.245 122.820 -0.184 0.000 2.366 123 A HA 0.279 4.597 4.320 -0.004 0.000 0.249 123 A C 1.387 179.006 177.584 0.059 0.000 1.084 123 A CA 0.037 52.051 52.037 -0.038 0.000 0.794 123 A CB 0.189 19.085 19.000 -0.173 0.000 1.034 123 A HN 0.960 nan 8.150 nan 0.000 0.491 124 E N 0.240 120.503 120.200 0.105 0.000 2.065 124 E HA -0.310 4.038 4.350 -0.004 0.000 0.201 124 E C 1.323 177.952 176.600 0.050 0.000 1.016 124 E CA 2.047 58.494 56.400 0.078 0.000 0.818 124 E CB -0.127 29.617 29.700 0.073 0.000 0.749 124 E HN 0.850 nan 8.360 nan 0.000 0.453 125 D N 0.202 120.617 120.400 0.026 0.000 2.178 125 D HA -0.169 4.469 4.640 -0.004 0.000 0.201 125 D C 1.763 178.084 176.300 0.035 0.000 0.980 125 D CA 1.462 55.475 54.000 0.021 0.000 0.842 125 D CB -0.446 40.349 40.800 -0.010 0.000 0.948 125 D HN 0.269 nan 8.370 nan 0.000 0.472 126 A N 1.084 123.909 122.820 0.008 0.000 1.897 126 A HA 0.248 4.566 4.320 -0.004 0.000 0.215 126 A C 2.488 180.142 177.584 0.116 0.000 1.181 126 A CA 2.007 54.066 52.037 0.037 0.000 0.620 126 A CB -0.851 18.118 19.000 -0.050 0.000 0.821 126 A HN 0.358 nan 8.150 nan 0.000 0.443 127 A N 0.330 123.197 122.820 0.079 0.000 1.883 127 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 127 A C 2.250 179.873 177.584 0.065 0.000 1.186 127 A CA 1.626 53.703 52.037 0.067 0.000 0.624 127 A CB -0.534 18.491 19.000 0.041 0.000 0.822 127 A HN 0.549 nan 8.150 nan 0.000 0.444 128 R N -2.188 118.356 120.500 0.074 0.000 2.096 128 R HA -0.158 4.179 4.340 -0.004 0.000 0.235 128 R C 2.177 178.530 176.300 0.089 0.000 1.127 128 R CA 1.614 57.755 56.100 0.068 0.000 0.968 128 R CB -0.622 29.718 30.300 0.066 0.000 0.861 128 R HN 0.724 nan 8.270 nan 0.000 0.440 129 Y N 1.873 122.170 120.300 -0.005 0.000 2.145 129 Y HA -0.192 4.356 4.550 -0.004 0.000 0.286 129 Y C 2.001 177.898 175.900 -0.004 0.000 1.145 129 Y CA 1.469 59.564 58.100 -0.008 0.000 1.148 129 Y CB -0.324 38.125 38.460 -0.019 0.000 0.981 129 Y HN -0.081 nan 8.280 nan 0.000 0.507 130 L N -0.287 120.925 121.223 -0.018 0.000 2.027 130 L HA -0.195 4.143 4.340 -0.004 0.000 0.206 130 L C 2.843 179.641 176.870 -0.120 0.000 1.074 130 L CA 1.122 55.898 54.840 -0.107 0.000 0.745 130 L CB -1.111 40.972 42.059 0.041 0.000 0.898 130 L HN 0.347 nan 8.230 nan 0.000 0.433 131 A N 0.262 123.047 122.820 -0.058 0.000 1.873 131 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 131 A C 1.876 179.423 177.584 -0.063 0.000 1.193 131 A CA 2.275 54.286 52.037 -0.045 0.000 0.629 131 A CB -0.653 18.342 19.000 -0.010 0.000 0.826 131 A HN 0.390 nan 8.150 nan 0.000 0.447 132 D N -0.929 119.426 120.400 -0.075 0.000 2.264 132 D HA -0.081 4.556 4.640 -0.004 0.000 0.208 132 D C 1.802 178.026 176.300 -0.128 0.000 0.966 132 D CA 1.462 55.416 54.000 -0.076 0.000 0.864 132 D CB -0.145 40.628 40.800 -0.046 0.000 0.933 132 D HN 0.553 nan 8.370 nan 0.000 0.499 133 K N 0.661 120.929 120.400 -0.219 0.000 2.217 133 K HA -0.057 4.261 4.320 -0.004 0.000 0.202 133 K C 0.281 176.799 176.600 -0.136 0.000 1.051 133 K CA 0.593 56.739 56.287 -0.235 0.000 0.952 133 K CB 0.202 32.471 32.500 -0.386 0.000 0.736 133 K HN -0.104 nan 8.250 nan 0.000 0.453 134 Q N 0.067 119.801 119.800 -0.111 0.000 2.470 134 Q HA -0.134 4.203 4.340 -0.004 0.000 0.281 134 Q C -0.497 175.459 176.000 -0.074 0.000 1.260 134 Q CA 0.586 56.346 55.803 -0.072 0.000 0.815 134 Q CB -2.053 26.655 28.738 -0.049 0.000 1.204 134 Q HN 0.629 nan 8.270 nan 0.000 0.444 135 I N -3.095 117.416 120.570 -0.099 0.000 3.112 135 I HA 0.048 4.215 4.170 -0.004 0.000 0.284 135 I C 1.241 177.275 176.117 -0.138 0.000 1.227 135 I CA -0.096 61.138 61.300 -0.110 0.000 1.369 135 I CB 0.489 38.410 38.000 -0.132 0.000 1.376 135 I HN 0.041 nan 8.210 nan 0.000 0.608 136 R N 2.176 122.564 120.500 -0.187 0.000 2.308 136 R HA 0.364 4.702 4.340 -0.004 0.000 0.202 136 R C 0.276 176.281 176.300 -0.492 0.000 0.898 136 R CA 0.303 56.281 56.100 -0.205 0.000 1.046 136 R CB 0.828 31.084 30.300 -0.073 0.000 1.026 136 R HN 0.979 nan 8.270 nan 0.000 0.512 137 G N -0.360 107.906 108.800 -0.891 0.000 2.579 137 G HA2 0.370 4.327 3.960 -0.004 0.000 0.292 137 G HA3 0.370 4.327 3.960 -0.004 0.000 0.292 137 G C -2.001 172.222 174.900 -1.128 0.000 1.484 137 G CA -0.362 43.803 45.100 -1.558 0.000 0.813 137 G HN -0.045 nan 8.290 nan 0.000 0.515 138 V N 0.152 119.702 119.914 -0.608 0.000 2.733 138 V HA 0.914 5.032 4.120 -0.004 0.000 0.306 138 V C 0.111 176.166 176.094 -0.065 0.000 1.084 138 V CA 0.353 62.481 62.300 -0.288 0.000 0.905 138 V CB 1.831 33.514 31.823 -0.232 0.000 1.010 138 V HN 1.611 nan 8.190 nan 0.000 0.424 139 G N 5.081 113.855 108.800 -0.043 0.000 2.452 139 G HA2 0.729 4.687 3.960 -0.004 0.000 0.324 139 G HA3 0.729 4.687 3.960 -0.004 0.000 0.324 139 G C -1.563 173.316 174.900 -0.036 0.000 1.214 139 G CA -0.552 44.546 45.100 -0.003 0.000 0.947 139 G HN 0.835 nan 8.290 nan 0.000 0.478 140 I N -0.119 120.462 120.570 0.019 0.000 3.002 140 I HA 0.495 4.663 4.170 -0.004 0.000 0.310 140 I C -0.584 175.557 176.117 0.040 0.000 1.087 140 I CA -1.240 60.116 61.300 0.093 0.000 1.017 140 I CB 2.599 40.685 38.000 0.143 0.000 1.226 140 I HN 0.524 nan 8.210 nan 0.000 0.443 141 D N 4.241 124.679 120.400 0.063 0.000 2.463 141 D HA 0.434 5.072 4.640 -0.004 0.000 0.224 141 D C -0.221 176.086 176.300 0.011 0.000 1.174 141 D CA -0.115 53.898 54.000 0.022 0.000 0.829 141 D CB 0.197 41.010 40.800 0.022 0.000 0.993 141 D HN 0.489 nan 8.370 nan 0.000 0.497 142 A N -0.116 122.696 122.820 -0.014 0.000 2.346 142 A HA 0.573 4.891 4.320 -0.004 0.000 0.313 142 A C 0.868 178.364 177.584 -0.146 0.000 1.140 142 A CA -0.756 51.198 52.037 -0.138 0.000 0.826 142 A CB 0.831 19.618 19.000 -0.355 0.000 1.332 142 A HN 0.133 nan 8.150 nan 0.000 0.457 143 L N 0.547 121.696 121.223 -0.122 0.000 2.362 143 L HA 0.117 4.455 4.340 -0.004 0.000 0.219 143 L C 1.278 178.167 176.870 0.030 0.000 1.134 143 L CA 1.048 55.928 54.840 0.067 0.000 0.807 143 L CB -0.317 41.887 42.059 0.241 0.000 0.927 143 L HN 0.760 nan 8.230 nan 0.000 0.447 144 G N -1.246 107.456 108.800 -0.163 0.000 2.571 144 G HA2 0.424 4.382 3.960 -0.004 0.000 0.304 144 G HA3 0.424 4.382 3.960 -0.004 0.000 0.304 144 G C -0.096 174.883 174.900 0.132 0.000 1.314 144 G CA -0.522 44.586 45.100 0.013 0.000 0.975 144 G HN -0.047 nan 8.290 nan 0.000 0.485 145 I N -0.613 120.084 120.570 0.212 0.000 3.578 145 I HA 0.288 4.456 4.170 -0.004 0.000 0.295 145 I C 0.592 176.961 176.117 0.419 0.000 1.280 145 I CA 0.458 61.902 61.300 0.240 0.000 1.347 145 I CB 0.133 38.137 38.000 0.007 0.000 1.051 145 I HN 0.547 nan 8.210 nan 0.000 0.460 146 E N 1.213 121.697 120.200 0.474 0.000 2.331 146 E HA 0.486 4.834 4.350 -0.004 0.000 0.275 146 E C -0.988 175.672 176.600 0.100 0.000 0.895 146 E CA -0.850 55.736 56.400 0.310 0.000 0.753 146 E CB 1.558 31.455 29.700 0.329 0.000 1.216 146 E HN 0.227 nan 8.360 nan 0.000 0.434 147 R N 1.785 121.898 120.500 -0.645 0.000 2.766 147 R HA 0.761 5.099 4.340 -0.004 0.000 0.270 147 R C -0.491 175.327 176.300 -0.804 0.000 1.035 147 R CA -0.364 55.392 56.100 -0.573 0.000 0.911 147 R CB 0.718 30.651 30.300 -0.612 0.000 1.243 147 R HN 0.690 nan 8.270 nan 0.000 0.460 148 A N -0.090 122.471 122.820 -0.432 0.000 2.826 148 A HA -0.230 4.088 4.320 -0.004 0.000 0.274 148 A C -0.440 177.024 177.584 -0.200 0.000 1.443 148 A CA 1.730 53.599 52.037 -0.280 0.000 0.833 148 A CB -1.932 16.917 19.000 -0.252 0.000 1.023 148 A HN 0.622 nan 8.150 nan 0.000 0.600 149 Q N -0.508 119.156 119.800 -0.226 0.000 2.589 149 Q HA 0.326 4.664 4.340 -0.004 0.000 0.245 149 Q C -0.610 175.275 176.000 -0.191 0.000 0.931 149 Q CA -0.420 55.298 55.803 -0.141 0.000 0.730 149 Q CB 1.180 29.873 28.738 -0.076 0.000 1.315 149 Q HN 0.659 nan 8.270 nan 0.000 0.469 150 E N 0.339 120.467 120.200 -0.120 0.000 2.608 150 E HA 0.025 4.373 4.350 -0.004 0.000 0.259 150 E C 0.913 177.471 176.600 -0.070 0.000 0.951 150 E CA 1.372 57.715 56.400 -0.095 0.000 0.945 150 E CB 0.294 29.973 29.700 -0.034 0.000 0.916 150 E HN 0.884 nan 8.360 nan 0.000 0.477 151 G N 3.684 112.465 108.800 -0.033 0.000 2.159 151 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.256 151 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.256 151 G C 0.015 174.994 174.900 0.132 0.000 0.977 151 G CA 0.262 45.408 45.100 0.077 0.000 0.652 151 G HN 0.913 nan 8.290 nan 0.000 0.531 152 H N -1.556 117.529 119.070 0.024 0.000 2.677 152 H HA -0.150 4.404 4.556 -0.004 0.000 0.321 152 H C -0.573 174.803 175.328 0.080 0.000 1.171 152 H CA 0.992 57.067 56.048 0.046 0.000 1.139 152 H CB -1.156 28.586 29.762 -0.033 0.000 1.515 152 H HN 0.504 nan 8.280 nan 0.000 0.423 153 P HA -0.159 nan 4.420 nan 0.000 0.218 153 P C 1.522 178.877 177.300 0.091 0.000 1.149 153 P CA 1.511 64.667 63.100 0.094 0.000 0.817 153 P CB 0.311 32.050 31.700 0.065 0.000 0.785 154 T N -0.866 113.754 114.554 0.110 0.000 2.708 154 T HA -0.158 4.190 4.350 -0.004 0.000 0.266 154 T C 1.669 176.339 174.700 -0.050 0.000 1.037 154 T CA 1.635 63.771 62.100 0.059 0.000 1.146 154 T CB -0.933 68.000 68.868 0.108 0.000 0.865 154 T HN 0.258 nan 8.240 nan 0.000 0.435 155 H N 0.961 119.965 119.070 -0.110 0.000 2.321 155 H HA 0.062 4.616 4.556 -0.004 0.000 0.300 155 H C 2.397 177.460 175.328 -0.442 0.000 1.087 155 H CA 1.340 57.142 56.048 -0.409 0.000 1.319 155 H CB 0.027 29.637 29.762 -0.253 0.000 1.379 155 H HN 0.270 nan 8.280 nan 0.000 0.501 156 K N -0.868 119.557 120.400 0.042 0.000 2.097 156 K HA -0.112 4.206 4.320 -0.004 0.000 0.205 156 K C 2.317 178.965 176.600 0.080 0.000 1.050 156 K CA 1.499 57.853 56.287 0.112 0.000 0.938 156 K CB -0.134 32.448 32.500 0.137 0.000 0.718 156 K HN 0.174 nan 8.250 nan 0.000 0.442 157 T N 1.193 115.767 114.554 0.033 0.000 2.777 157 T HA -0.039 4.309 4.350 -0.004 0.000 0.266 157 T C 1.779 176.489 174.700 0.015 0.000 1.040 157 T CA 0.868 62.989 62.100 0.034 0.000 1.141 157 T CB -0.083 68.802 68.868 0.029 0.000 0.868 157 T HN 0.076 nan 8.240 nan 0.000 0.444 158 L N -0.270 120.910 121.223 -0.073 0.000 2.056 158 L HA 0.012 4.350 4.340 -0.004 0.000 0.207 158 L C 2.410 179.314 176.870 0.058 0.000 1.078 158 L CA 1.154 55.941 54.840 -0.089 0.000 0.749 158 L CB -0.517 41.391 42.059 -0.251 0.000 0.901 158 L HN 0.256 nan 8.230 nan 0.000 0.433 159 F N -0.364 119.615 119.950 0.049 0.000 2.146 159 F HA -0.189 4.336 4.527 -0.004 0.000 0.298 159 F C 2.975 178.840 175.800 0.108 0.000 1.096 159 F CA 1.190 59.225 58.000 0.058 0.000 1.275 159 F CB -1.352 37.686 39.000 0.062 0.000 1.008 159 F HN 0.036 nan 8.300 nan 0.000 0.480 160 S N 0.187 116.059 115.700 0.287 0.000 2.372 160 S HA -0.239 4.229 4.470 -0.004 0.000 0.227 160 S C 2.173 176.871 174.600 0.162 0.000 1.044 160 S CA 1.443 59.760 58.200 0.195 0.000 1.050 160 S CB -0.547 62.728 63.200 0.125 0.000 0.901 160 S HN 0.289 nan 8.310 nan 0.000 0.447 161 A N -0.432 122.466 122.820 0.130 0.000 2.235 161 A HA 0.439 4.757 4.320 -0.004 0.000 0.208 161 A C 1.710 179.364 177.584 0.115 0.000 1.172 161 A CA 1.089 53.177 52.037 0.085 0.000 0.786 161 A CB -1.164 17.858 19.000 0.037 0.000 0.804 161 A HN 1.516 nan 8.150 nan 0.000 0.479 162 G N -1.472 107.456 108.800 0.214 0.000 2.136 162 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.242 162 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.242 162 G C 0.117 175.090 174.900 0.121 0.000 0.989 162 G CA 0.088 45.328 45.100 0.232 0.000 0.682 162 G HN 0.857 nan 8.290 nan 0.000 0.522 163 V N 2.052 122.027 119.914 0.102 0.000 2.508 163 V HA 0.377 4.494 4.120 -0.004 0.000 0.281 163 V C 1.322 177.470 176.094 0.089 0.000 1.041 163 V CA -0.347 61.959 62.300 0.010 0.000 1.016 163 V CB 1.149 32.937 31.823 -0.057 0.000 0.984 163 V HN 0.317 nan 8.190 nan 0.000 0.478 164 I N 5.560 126.120 120.570 -0.016 0.000 2.519 164 I HA 0.371 4.539 4.170 -0.004 0.000 0.287 164 I C -0.117 176.010 176.117 0.017 0.000 1.047 164 I CA -0.095 61.242 61.300 0.061 0.000 1.381 164 I CB 1.105 39.147 38.000 0.069 0.000 1.417 164 I HN 0.454 nan 8.210 nan 0.000 0.540 165 I N 6.438 127.083 120.570 0.125 0.000 2.433 165 I HA 0.406 4.574 4.170 -0.004 0.000 0.292 165 I C -0.288 175.872 176.117 0.071 0.000 1.001 165 I CA -0.515 60.813 61.300 0.046 0.000 1.119 165 I CB 1.939 39.937 38.000 -0.002 0.000 1.289 165 I HN 0.343 nan 8.210 nan 0.000 0.438 166 I N 5.624 126.227 120.570 0.055 0.000 2.377 166 I HA 0.402 4.570 4.170 -0.004 0.000 0.293 166 I C -0.256 175.789 176.117 -0.119 0.000 0.987 166 I CA -0.514 60.773 61.300 -0.023 0.000 1.185 166 I CB 1.443 39.458 38.000 0.024 0.000 1.341 166 I HN 0.566 nan 8.210 nan 0.000 0.455 167 E N 2.938 122.951 120.200 -0.312 0.000 2.263 167 E HA 0.551 4.899 4.350 -0.004 0.000 0.264 167 E C 0.259 176.699 176.600 -0.267 0.000 0.923 167 E CA -0.611 55.594 56.400 -0.325 0.000 0.802 167 E CB 1.932 31.376 29.700 -0.426 0.000 1.228 167 E HN 0.849 nan 8.360 nan 0.000 0.417 168 G N 1.691 110.429 108.800 -0.103 0.000 2.225 168 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.264 168 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.264 168 G C -0.061 174.824 174.900 -0.026 0.000 1.060 168 G CA 0.022 45.110 45.100 -0.020 0.000 0.833 168 G HN 0.270 nan 8.290 nan 0.000 0.498 169 L N -0.867 120.329 121.223 -0.044 0.000 2.466 169 L HA 0.640 4.978 4.340 -0.004 0.000 0.257 169 L C 0.799 177.639 176.870 -0.050 0.000 1.189 169 L CA -0.705 54.103 54.840 -0.053 0.000 0.813 169 L CB 0.613 42.633 42.059 -0.064 0.000 1.118 169 L HN 0.004 nan 8.230 nan 0.000 0.471 170 R N 2.586 123.045 120.500 -0.069 0.000 2.415 170 R HA 0.340 4.678 4.340 -0.004 0.000 0.292 170 R C -0.188 176.039 176.300 -0.122 0.000 1.295 170 R CA -0.131 55.919 56.100 -0.084 0.000 1.137 170 R CB 0.582 30.844 30.300 -0.063 0.000 1.135 170 R HN 0.566 nan 8.270 nan 0.000 0.560 171 L N 1.353 122.489 121.223 -0.146 0.000 2.728 171 L HA 0.237 4.575 4.340 -0.004 0.000 0.238 171 L C 2.028 178.773 176.870 -0.209 0.000 1.143 171 L CA -0.090 54.651 54.840 -0.164 0.000 0.937 171 L CB 0.181 42.175 42.059 -0.109 0.000 1.225 171 L HN 0.410 nan 8.230 nan 0.000 0.507 172 K N 1.041 121.249 120.400 -0.320 0.000 2.059 172 K HA -0.219 4.099 4.320 -0.004 0.000 0.212 172 K C 0.571 177.034 176.600 -0.228 0.000 1.050 172 K CA 1.841 57.819 56.287 -0.516 0.000 0.927 172 K CB 0.151 32.318 32.500 -0.555 0.000 0.714 172 K HN 0.288 nan 8.250 nan 0.000 0.447 173 D N 0.635 120.963 120.400 -0.120 0.000 2.395 173 D HA 0.066 4.703 4.640 -0.004 0.000 0.226 173 D C -0.750 175.542 176.300 -0.013 0.000 1.146 173 D CA 0.121 54.120 54.000 -0.002 0.000 0.830 173 D CB 0.653 41.490 40.800 0.062 0.000 0.958 173 D HN -0.074 nan 8.370 nan 0.000 0.501 174 V N 2.435 122.257 119.914 -0.155 0.000 2.357 174 V HA 0.280 4.398 4.120 -0.004 0.000 0.284 174 V C -2.228 173.761 176.094 -0.175 0.000 1.018 174 V CA -1.856 60.211 62.300 -0.389 0.000 0.841 174 V CB 1.880 33.350 31.823 -0.588 0.000 0.991 174 V HN -0.120 nan 8.190 nan 0.000 0.437 175 P HA 0.145 nan 4.420 nan 0.000 0.271 175 P C -0.002 177.360 177.300 0.102 0.000 1.216 175 P CA -0.306 62.825 63.100 0.052 0.000 0.776 175 P CB 0.527 32.281 31.700 0.089 0.000 0.881 176 E N 1.166 121.419 120.200 0.088 0.000 2.760 176 E HA 0.206 4.554 4.350 -0.004 0.000 0.268 176 E C 0.494 177.103 176.600 0.014 0.000 0.935 176 E CA 1.110 57.550 56.400 0.067 0.000 0.960 176 E CB -0.225 29.524 29.700 0.081 0.000 0.931 176 E HN 0.720 nan 8.360 nan 0.000 0.483 177 G N 3.123 111.878 108.800 -0.075 0.000 2.356 177 G HA2 0.035 3.992 3.960 -0.004 0.000 0.288 177 G HA3 0.035 3.992 3.960 -0.004 0.000 0.288 177 G C -1.343 173.329 174.900 -0.380 0.000 1.302 177 G CA -0.994 43.962 45.100 -0.240 0.000 0.887 177 G HN 0.527 nan 8.290 nan 0.000 0.521 178 R N -0.571 119.633 120.500 -0.493 0.000 2.428 178 R HA 0.655 4.993 4.340 -0.004 0.000 0.294 178 R C -1.202 174.667 176.300 -0.718 0.000 1.000 178 R CA -0.352 55.508 56.100 -0.400 0.000 0.960 178 R CB 1.154 31.328 30.300 -0.210 0.000 1.076 178 R HN 0.507 nan 8.270 nan 0.000 0.475 179 Y N 0.541 120.830 120.300 -0.018 0.000 2.576 179 Y HA 0.318 4.866 4.550 -0.004 0.000 0.346 179 Y C -0.657 175.305 175.900 0.103 0.000 1.018 179 Y CA -1.061 57.070 58.100 0.052 0.000 1.050 179 Y CB 1.363 39.819 38.460 -0.007 0.000 1.280 179 Y HN 0.440 nan 8.280 nan 0.000 0.474 180 F N 4.108 124.209 119.950 0.253 0.000 2.411 180 F HA 0.485 5.012 4.527 -0.002 0.000 0.355 180 F C -0.183 175.774 175.800 0.263 0.000 1.117 180 F CA -0.619 57.497 58.000 0.194 0.000 1.139 180 F CB 0.530 39.614 39.000 0.140 0.000 1.120 180 F HN 0.469 nan 8.300 nan 0.000 0.493 181 M N 6.988 126.375 119.600 -0.355 0.000 2.404 181 M HA 0.615 5.092 4.480 -0.004 0.000 0.338 181 M C -1.872 174.283 176.300 -0.242 0.000 1.150 181 M CA -0.576 54.598 55.300 -0.211 0.000 1.016 181 M CB 1.392 33.774 32.600 -0.364 0.000 1.672 181 M HN 0.335 nan 8.290 nan 0.000 0.448 182 V N 4.749 124.680 119.914 0.029 0.000 2.349 182 V HA 0.616 4.734 4.120 -0.004 0.000 0.284 182 V C -0.351 175.723 176.094 -0.033 0.000 1.014 182 V CA -0.665 61.670 62.300 0.058 0.000 0.826 182 V CB 1.018 33.019 31.823 0.295 0.000 1.009 182 V HN 0.917 nan 8.190 nan 0.000 0.431 183 A N 4.348 127.100 122.820 -0.114 0.000 2.412 183 A HA 0.820 5.138 4.320 -0.004 0.000 0.334 183 A C 0.337 177.891 177.584 -0.051 0.000 1.419 183 A CA -0.235 51.735 52.037 -0.111 0.000 0.930 183 A CB 0.613 19.497 19.000 -0.193 0.000 1.149 183 A HN 1.130 nan 8.150 nan 0.000 0.515 184 A N 5.279 128.087 122.820 -0.020 0.000 2.412 184 A HA 0.714 5.031 4.320 -0.004 0.000 0.334 184 A C -2.610 174.974 177.584 -0.000 0.000 1.419 184 A CA -1.498 50.540 52.037 0.001 0.000 0.930 184 A CB 0.119 19.131 19.000 0.020 0.000 1.149 184 A HN 0.558 nan 8.150 nan 0.000 0.515 185 P HA 0.229 nan 4.420 nan 0.000 0.277 185 P C -0.064 177.233 177.300 -0.005 0.000 1.240 185 P CA -0.576 62.524 63.100 -0.001 0.000 0.798 185 P CB 0.827 32.527 31.700 -0.000 0.000 0.979 186 L N 2.218 123.435 121.223 -0.010 0.000 2.667 186 L HA -0.070 4.268 4.340 -0.004 0.000 0.278 186 L C 1.120 177.978 176.870 -0.020 0.000 1.217 186 L CA 0.783 55.613 54.840 -0.017 0.000 0.935 186 L CB -0.601 41.443 42.059 -0.025 0.000 1.193 186 L HN 0.364 nan 8.230 nan 0.000 0.493 187 K N 4.874 125.262 120.400 -0.019 0.000 3.245 187 K HA 0.077 4.395 4.320 -0.004 0.000 0.285 187 K C -0.452 176.130 176.600 -0.029 0.000 1.156 187 K CA -0.412 55.864 56.287 -0.019 0.000 1.162 187 K CB -0.384 32.106 32.500 -0.017 0.000 1.365 187 K HN 0.472 nan 8.250 nan 0.000 0.316 188 L N 2.429 123.634 121.223 -0.030 0.000 2.315 188 L HA 0.124 4.461 4.340 -0.004 0.000 0.283 188 L C -0.463 176.393 176.870 -0.023 0.000 1.089 188 L CA -0.025 54.794 54.840 -0.035 0.000 0.833 188 L CB 0.957 42.990 42.059 -0.042 0.000 1.170 188 L HN -0.017 nan 8.230 nan 0.000 0.442 189 V N 6.312 126.215 119.914 -0.017 0.000 2.694 189 V HA 0.284 4.402 4.120 -0.004 0.000 0.306 189 V C 1.486 177.584 176.094 0.008 0.000 1.054 189 V CA 1.222 63.530 62.300 0.015 0.000 1.161 189 V CB 0.377 32.224 31.823 0.040 0.000 0.916 189 V HN 1.085 nan 8.190 nan 0.000 0.490 190 G N 3.603 112.410 108.800 0.013 0.000 2.267 190 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.257 190 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.257 190 G C 0.556 175.443 174.900 -0.022 0.000 0.998 190 G CA 0.439 45.539 45.100 -0.000 0.000 0.620 190 G HN 0.976 nan 8.290 nan 0.000 0.529 191 T N 1.061 115.595 114.554 -0.033 0.000 2.882 191 T HA 0.483 4.831 4.350 -0.004 0.000 0.287 191 T C 1.200 175.862 174.700 -0.064 0.000 0.992 191 T CA 0.553 62.621 62.100 -0.053 0.000 1.076 191 T CB 0.985 69.813 68.868 -0.066 0.000 0.961 191 T HN 0.320 nan 8.240 nan 0.000 0.490 192 D N 2.541 122.893 120.400 -0.080 0.000 2.339 192 D HA 0.306 4.944 4.640 -0.004 0.000 0.217 192 D C 0.213 176.460 176.300 -0.089 0.000 1.050 192 D CA -0.239 53.699 54.000 -0.103 0.000 0.856 192 D CB 0.057 40.763 40.800 -0.155 0.000 0.922 192 D HN 0.511 nan 8.370 nan 0.000 0.518 193 A N -0.255 122.502 122.820 -0.105 0.000 2.422 193 A HA 0.819 5.137 4.320 -0.004 0.000 0.302 193 A C -1.102 176.376 177.584 -0.176 0.000 1.041 193 A CA -0.352 51.592 52.037 -0.156 0.000 0.708 193 A CB 1.904 20.695 19.000 -0.349 0.000 1.257 193 A HN 0.436 nan 8.150 nan 0.000 0.414 194 A N 2.696 125.448 122.820 -0.113 0.000 2.589 194 A HA 0.873 5.191 4.320 -0.004 0.000 0.296 194 A C -3.310 174.262 177.584 -0.021 0.000 1.062 194 A CA -1.439 50.548 52.037 -0.084 0.000 0.686 194 A CB 1.218 20.187 19.000 -0.050 0.000 1.282 194 A HN 0.493 nan 8.150 nan 0.000 0.404 195 P HA 0.465 nan 4.420 nan 0.000 0.269 195 P C -0.349 176.963 177.300 0.019 0.000 1.215 195 P CA 0.225 63.335 63.100 0.016 0.000 0.780 195 P CB 1.050 32.741 31.700 -0.014 0.000 0.898 196 A N 1.706 124.544 122.820 0.030 0.000 2.539 196 A HA 0.751 5.069 4.320 -0.004 0.000 0.296 196 A C -1.006 176.579 177.584 0.003 0.000 1.073 196 A CA -0.671 51.372 52.037 0.010 0.000 0.700 196 A CB 1.546 20.548 19.000 0.004 0.000 1.296 196 A HN 0.402 nan 8.150 nan 0.000 0.405 197 R N 0.837 121.334 120.500 -0.004 0.000 2.265 197 R HA 0.608 4.946 4.340 -0.004 0.000 0.328 197 R C -1.777 174.508 176.300 -0.025 0.000 0.969 197 R CA -0.177 55.917 56.100 -0.010 0.000 0.832 197 R CB 0.948 31.247 30.300 -0.002 0.000 1.139 197 R HN 0.482 nan 8.270 nan 0.000 0.457 198 V N 6.751 126.637 119.914 -0.047 0.000 2.384 198 V HA 0.484 4.602 4.120 -0.004 0.000 0.287 198 V C -0.324 175.710 176.094 -0.100 0.000 1.020 198 V CA -0.698 61.554 62.300 -0.079 0.000 0.850 198 V CB 1.402 33.162 31.823 -0.105 0.000 0.987 198 V HN 0.626 nan 8.190 nan 0.000 0.436 199 L N 5.740 126.899 121.223 -0.107 0.000 2.362 199 L HA 0.663 5.001 4.340 -0.004 0.000 0.271 199 L C -0.850 175.881 176.870 -0.232 0.000 1.002 199 L CA -0.616 54.102 54.840 -0.204 0.000 0.818 199 L CB 2.182 44.089 42.059 -0.253 0.000 1.298 199 L HN 0.380 nan 8.230 nan 0.000 0.420 200 L N 2.336 123.378 121.223 -0.301 0.000 2.341 200 L HA 0.562 4.900 4.340 -0.004 0.000 0.278 200 L C -1.147 175.633 176.870 -0.149 0.000 1.005 200 L CA -0.367 54.361 54.840 -0.188 0.000 0.818 200 L CB 1.791 43.609 42.059 -0.402 0.000 1.259 200 L HN 0.366 nan 8.230 nan 0.000 0.418 201 F N 0.296 120.428 119.950 0.304 0.000 2.469 201 F HA 0.297 4.822 4.527 -0.003 0.000 0.332 201 F C 0.615 176.677 175.800 0.438 0.000 1.103 201 F CA -0.820 57.378 58.000 0.329 0.000 0.979 201 F CB 1.227 40.384 39.000 0.261 0.000 1.137 201 F HN 0.402 nan 8.300 nan 0.000 0.463 202 D N 3.544 124.269 120.400 0.542 0.000 2.601 202 D HA -0.026 4.611 4.640 -0.004 0.000 0.229 202 D C 0.511 176.932 176.300 0.202 0.000 1.140 202 D CA 0.621 54.837 54.000 0.360 0.000 0.862 202 D CB 0.461 41.416 40.800 0.258 0.000 1.192 202 D HN 0.506 nan 8.370 nan 0.000 0.480 203 R N 0.000 120.521 120.500 0.036 0.000 2.786 203 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 203 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 203 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535