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 1beh_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLSKWSGPLS LQEVDEQPQH PLHVTYAGAA VDELGKVLTP TQVKNRPTSI DATA SEQUENCE SWDGLDSGKL YTLVLTDPDA PSRKDPKYRE WHHFLVVNMK GNDISSGTVL DATA SEQUENCE SDYVGSGPPK GTGLHRYVWL VYEQDRPLKC DEPILSNRSG DHRGKFKVAS DATA SEQUENCE FRKKYELRAP VAGTCYQAEW DDYVPKLYEQ LSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.370 176.300 0.116 0.000 2.045 4 D CA 0.000 54.059 54.000 0.098 0.000 0.868 4 D CB 0.000 40.854 40.800 0.090 0.000 0.688 5 L N 2.531 123.815 121.223 0.102 0.000 2.928 5 L HA 0.136 4.477 4.340 0.001 0.000 0.246 5 L C 2.076 179.048 176.870 0.171 0.000 1.239 5 L CA 0.010 54.945 54.840 0.159 0.000 1.035 5 L CB 0.189 42.296 42.059 0.080 0.000 1.360 5 L HN 0.319 nan 8.230 nan 0.000 0.529 6 S N -0.417 115.357 115.700 0.124 0.000 2.419 6 S HA -0.190 4.281 4.470 0.001 0.000 0.235 6 S C 1.553 176.235 174.600 0.137 0.000 1.019 6 S CA 0.926 59.193 58.200 0.111 0.000 0.982 6 S CB -0.204 63.043 63.200 0.079 0.000 0.789 6 S HN 0.471 nan 8.310 nan 0.000 0.490 7 K N 0.096 120.586 120.400 0.149 0.000 2.476 7 K HA 0.096 4.417 4.320 0.001 0.000 0.196 7 K C 1.312 178.008 176.600 0.161 0.000 1.025 7 K CA -0.210 56.153 56.287 0.127 0.000 1.138 7 K CB -0.160 32.394 32.500 0.089 0.000 0.860 7 K HN 0.534 nan 8.250 nan 0.000 0.515 8 W N 1.529 122.847 121.300 0.030 0.000 2.318 8 W HA -0.203 4.458 4.660 0.001 0.000 0.313 8 W C 0.626 177.159 176.519 0.024 0.000 1.221 8 W CA 1.546 58.908 57.345 0.029 0.000 1.266 8 W CB 0.126 29.601 29.460 0.025 0.000 1.150 8 W HN -0.041 nan 8.180 nan 0.000 0.496 9 S N -0.066 115.753 115.700 0.198 0.000 2.583 9 S HA 0.220 4.690 4.470 0.001 0.000 0.239 9 S C 0.795 175.422 174.600 0.045 0.000 0.966 9 S CA 0.100 58.358 58.200 0.097 0.000 0.973 9 S CB 0.199 63.486 63.200 0.145 0.000 0.794 9 S HN 0.272 nan 8.310 nan 0.000 0.463 10 G N 3.047 111.866 108.800 0.031 0.000 2.735 10 G HA2 0.167 4.128 3.960 0.001 0.000 0.192 10 G HA3 0.167 4.128 3.960 0.001 0.000 0.192 10 G C -1.185 173.706 174.900 -0.015 0.000 1.547 10 G CA -0.431 44.678 45.100 0.016 0.000 1.080 10 G HN 0.188 nan 8.290 nan 0.000 0.569 11 P HA -0.051 nan 4.420 nan 0.000 0.219 11 P C 1.867 179.133 177.300 -0.057 0.000 1.146 11 P CA 0.907 63.990 63.100 -0.029 0.000 0.808 11 P CB 0.068 31.758 31.700 -0.016 0.000 0.779 12 L N -0.735 120.438 121.223 -0.083 0.000 2.291 12 L HA -0.017 4.323 4.340 0.001 0.000 0.214 12 L C 0.893 177.654 176.870 -0.181 0.000 1.120 12 L CA 0.540 55.296 54.840 -0.140 0.000 0.799 12 L CB -0.970 40.982 42.059 -0.179 0.000 0.925 12 L HN -0.103 nan 8.230 nan 0.000 0.446 13 S N 0.004 115.611 115.700 -0.155 0.000 3.559 13 S HA -0.183 4.288 4.470 0.001 0.000 0.369 13 S C 1.024 175.495 174.600 -0.215 0.000 0.987 13 S CA 0.221 58.339 58.200 -0.138 0.000 1.187 13 S CB -1.654 61.492 63.200 -0.089 0.000 0.914 13 S HN 0.350 nan 8.310 nan 0.000 0.480 14 L N 0.727 121.689 121.223 -0.436 0.000 2.552 14 L HA -0.110 4.231 4.340 0.001 0.000 0.227 14 L C 2.735 179.441 176.870 -0.273 0.000 1.146 14 L CA 1.061 55.494 54.840 -0.678 0.000 0.858 14 L CB -0.313 40.704 42.059 -1.737 0.000 0.969 14 L HN 0.586 nan 8.230 nan 0.000 0.451 15 Q N 0.674 120.459 119.800 -0.025 0.000 2.364 15 Q HA -0.233 4.108 4.340 0.001 0.000 0.209 15 Q C 1.201 177.268 176.000 0.110 0.000 0.977 15 Q CA 1.404 57.326 55.803 0.198 0.000 0.885 15 Q CB -0.341 28.507 28.738 0.183 0.000 0.941 15 Q HN 0.573 nan 8.270 nan 0.000 0.464 16 E N 0.415 120.632 120.200 0.027 0.000 2.333 16 E HA -0.075 4.276 4.350 0.001 0.000 0.198 16 E C 1.763 178.394 176.600 0.051 0.000 1.007 16 E CA 1.134 57.547 56.400 0.022 0.000 0.845 16 E CB 0.259 29.947 29.700 -0.020 0.000 0.766 16 E HN 0.243 nan 8.360 nan 0.000 0.507 17 V N -0.092 119.872 119.914 0.082 0.000 2.602 17 V HA 0.072 4.193 4.120 0.001 0.000 0.235 17 V C 0.559 176.783 176.094 0.217 0.000 1.087 17 V CA 0.615 62.997 62.300 0.137 0.000 1.117 17 V CB 0.288 32.188 31.823 0.128 0.000 0.820 17 V HN 0.111 nan 8.190 nan 0.000 0.490 18 D N -1.714 118.879 120.400 0.322 0.000 2.692 18 D HA 0.243 4.884 4.640 0.001 0.000 0.290 18 D C -1.121 175.401 176.300 0.370 0.000 1.281 18 D CA -0.608 53.582 54.000 0.317 0.000 0.804 18 D CB 1.418 42.422 40.800 0.339 0.000 1.331 18 D HN 0.254 nan 8.370 nan 0.000 0.432 19 E N 0.481 120.801 120.200 0.200 0.000 2.437 19 E HA -0.002 4.349 4.350 0.001 0.000 0.263 19 E C 0.057 176.540 176.600 -0.194 0.000 1.030 19 E CA 0.129 56.575 56.400 0.076 0.000 0.934 19 E CB 0.488 30.204 29.700 0.026 0.000 0.943 19 E HN 0.222 nan 8.360 nan 0.000 0.444 20 Q N 2.963 122.502 119.800 -0.435 0.000 2.269 20 Q HA 0.012 4.353 4.340 0.001 0.000 0.300 20 Q C -2.190 173.341 176.000 -0.781 0.000 1.070 20 Q CA -1.193 53.935 55.803 -1.126 0.000 0.957 20 Q CB 0.408 28.818 28.738 -0.547 0.000 1.131 20 Q HN 0.141 nan 8.270 nan 0.000 0.377 21 P HA 0.013 nan 4.420 nan 0.000 0.272 21 P C -0.446 176.603 177.300 -0.418 0.000 1.240 21 P CA -0.072 62.676 63.100 -0.586 0.000 0.791 21 P CB 0.681 32.031 31.700 -0.584 0.000 0.978 22 Q N -0.507 119.083 119.800 -0.350 0.000 2.123 22 Q HA -0.079 4.262 4.340 0.001 0.000 0.199 22 Q C 0.028 175.698 176.000 -0.550 0.000 0.966 22 Q CA 1.484 57.029 55.803 -0.430 0.000 0.845 22 Q CB -0.124 28.340 28.738 -0.456 0.000 0.907 22 Q HN 0.600 nan 8.270 nan 0.000 0.439 23 H N -1.193 117.834 119.070 -0.072 0.000 2.821 23 H HA 0.320 4.877 4.556 0.001 0.000 0.373 23 H C -2.503 172.815 175.328 -0.015 0.000 1.165 23 H CA -2.627 53.421 56.048 0.000 0.000 1.154 23 H CB 1.670 31.498 29.762 0.109 0.000 1.765 23 H HN -0.088 nan 8.280 nan 0.000 0.549 24 P HA 0.024 nan 4.420 nan 0.000 0.276 24 P C -0.852 176.549 177.300 0.168 0.000 1.230 24 P CA -0.371 62.822 63.100 0.156 0.000 0.776 24 P CB 1.204 33.002 31.700 0.164 0.000 0.888 25 L N 4.184 125.484 121.223 0.128 0.000 2.264 25 L HA 0.316 4.657 4.340 0.001 0.000 0.289 25 L C 0.173 177.114 176.870 0.117 0.000 1.044 25 L CA -0.547 54.355 54.840 0.103 0.000 0.807 25 L CB 0.143 42.193 42.059 -0.016 0.000 1.192 25 L HN 0.441 nan 8.230 nan 0.000 0.425 26 H N 5.234 124.342 119.070 0.062 0.000 2.668 26 H HA 0.387 4.944 4.556 0.001 0.000 0.303 26 H C -1.422 173.862 175.328 -0.072 0.000 1.074 26 H CA -0.376 55.682 56.048 0.017 0.000 1.406 26 H CB 1.141 30.911 29.762 0.013 0.000 1.442 26 H HN 0.460 nan 8.280 nan 0.000 0.482 27 V N 5.764 125.329 119.914 -0.582 0.000 2.444 27 V HA 0.159 4.280 4.120 0.001 0.000 0.294 27 V C 0.113 175.858 176.094 -0.581 0.000 1.022 27 V CA -0.681 61.287 62.300 -0.553 0.000 0.850 27 V CB 1.768 33.273 31.823 -0.530 0.000 0.992 27 V HN 0.809 nan 8.190 nan 0.000 0.426 28 T N 5.097 119.358 114.554 -0.487 0.000 2.779 28 T HA 0.675 5.025 4.350 0.001 0.000 0.280 28 T C -0.830 173.621 174.700 -0.416 0.000 0.987 28 T CA -0.093 61.830 62.100 -0.295 0.000 0.966 28 T CB 0.702 69.513 68.868 -0.094 0.000 0.933 28 T HN 0.440 nan 8.240 nan 0.000 0.442 29 Y N 0.402 120.612 120.300 -0.151 0.000 2.699 29 Y HA 0.605 5.156 4.550 0.001 0.000 0.326 29 Y C 1.677 177.508 175.900 -0.115 0.000 1.141 29 Y CA -1.142 56.868 58.100 -0.149 0.000 1.246 29 Y CB 0.255 38.614 38.460 -0.168 0.000 1.426 29 Y HN 0.643 nan 8.280 nan 0.000 0.559 30 A N 0.397 123.257 122.820 0.067 0.000 1.859 30 A HA -0.037 4.284 4.320 0.001 0.000 0.217 30 A C 1.705 179.286 177.584 -0.004 0.000 1.198 30 A CA 2.168 54.205 52.037 0.000 0.000 0.629 30 A CB -1.323 17.661 19.000 -0.026 0.000 0.830 30 A HN 0.939 nan 8.150 nan 0.000 0.446 31 G N -2.032 106.760 108.800 -0.012 0.000 4.250 31 G HA2 0.599 4.560 3.960 0.001 0.000 0.295 31 G HA3 0.599 4.560 3.960 0.001 0.000 0.295 31 G C -0.230 174.654 174.900 -0.026 0.000 1.081 31 G CA 0.885 45.970 45.100 -0.024 0.000 0.854 31 G HN 1.102 nan 8.290 nan 0.000 0.524 32 A N -0.729 122.095 122.820 0.008 0.000 2.610 32 A HA 0.983 5.304 4.320 0.001 0.000 0.291 32 A C -1.158 176.474 177.584 0.079 0.000 1.086 32 A CA -0.120 51.916 52.037 -0.001 0.000 0.677 32 A CB 1.362 20.293 19.000 -0.116 0.000 1.278 32 A HN 1.599 nan 8.150 nan 0.000 0.414 33 A N -0.206 122.639 122.820 0.042 0.000 2.574 33 A HA 0.661 4.982 4.320 0.001 0.000 0.297 33 A C -1.370 176.210 177.584 -0.008 0.000 1.062 33 A CA -0.378 51.662 52.037 0.005 0.000 0.686 33 A CB 1.302 20.289 19.000 -0.022 0.000 1.285 33 A HN 1.627 nan 8.150 nan 0.000 0.403 34 V N 3.122 123.001 119.914 -0.058 0.000 2.304 34 V HA 0.322 4.443 4.120 0.001 0.000 0.262 34 V C -0.128 175.942 176.094 -0.040 0.000 1.061 34 V CA 0.236 62.553 62.300 0.029 0.000 0.872 34 V CB 0.519 32.438 31.823 0.160 0.000 1.077 34 V HN 0.933 nan 8.190 nan 0.000 0.480 35 D N 2.265 122.696 120.400 0.051 0.000 2.540 35 D HA 0.179 4.819 4.640 0.001 0.000 0.229 35 D C 0.151 176.529 176.300 0.129 0.000 1.250 35 D CA -0.186 53.887 54.000 0.122 0.000 0.817 35 D CB 1.001 41.898 40.800 0.162 0.000 1.060 35 D HN 0.534 nan 8.370 nan 0.000 0.508 36 E N 0.195 120.470 120.200 0.125 0.000 2.321 36 E HA 0.308 4.659 4.350 0.001 0.000 0.281 36 E C -1.600 175.085 176.600 0.141 0.000 0.910 36 E CA -0.901 55.573 56.400 0.123 0.000 0.770 36 E CB 2.497 32.258 29.700 0.101 0.000 1.225 36 E HN -0.039 nan 8.360 nan 0.000 0.417 37 L N 3.189 124.498 121.223 0.143 0.000 2.477 37 L HA 0.339 4.680 4.340 0.001 0.000 0.272 37 L C 1.067 178.000 176.870 0.106 0.000 1.157 37 L CA 1.977 56.906 54.840 0.147 0.000 0.889 37 L CB 0.115 42.270 42.059 0.161 0.000 1.158 37 L HN 0.824 nan 8.230 nan 0.000 0.473 38 G N 2.881 111.746 108.800 0.108 0.000 2.157 38 G HA2 -0.317 3.644 3.960 0.001 0.000 0.239 38 G HA3 -0.317 3.644 3.960 0.001 0.000 0.239 38 G C 0.499 175.471 174.900 0.119 0.000 0.982 38 G CA 0.235 45.383 45.100 0.081 0.000 0.650 38 G HN 0.770 nan 8.290 nan 0.000 0.527 39 K N 0.817 121.307 120.400 0.150 0.000 2.511 39 K HA 0.319 4.639 4.320 0.001 0.000 0.280 39 K C 0.745 177.447 176.600 0.170 0.000 1.008 39 K CA -0.076 56.296 56.287 0.142 0.000 1.050 39 K CB 0.377 32.958 32.500 0.135 0.000 0.889 39 K HN 0.107 nan 8.250 nan 0.000 0.484 40 V N 6.948 126.935 119.914 0.121 0.000 2.455 40 V HA 0.198 4.319 4.120 0.001 0.000 0.273 40 V C 0.350 176.495 176.094 0.084 0.000 1.045 40 V CA -0.198 62.176 62.300 0.123 0.000 0.976 40 V CB 0.254 32.130 31.823 0.089 0.000 0.993 40 V HN 0.635 nan 8.190 nan 0.000 0.475 41 L N 3.947 125.223 121.223 0.089 0.000 2.283 41 L HA 0.693 5.034 4.340 0.001 0.000 0.259 41 L C 0.388 177.224 176.870 -0.056 0.000 1.027 41 L CA -0.701 54.109 54.840 -0.051 0.000 0.828 41 L CB 2.676 44.586 42.059 -0.249 0.000 1.380 41 L HN 0.699 nan 8.230 nan 0.000 0.425 42 T N -3.385 111.090 114.554 -0.131 0.000 2.928 42 T HA 0.354 4.705 4.350 0.001 0.000 0.284 42 T C -2.199 172.386 174.700 -0.192 0.000 1.008 42 T CA -1.912 60.115 62.100 -0.121 0.000 1.057 42 T CB 1.799 70.596 68.868 -0.118 0.000 1.018 42 T HN 0.262 nan 8.240 nan 0.000 0.493 43 P HA -0.102 nan 4.420 nan 0.000 0.216 43 P C 1.631 178.796 177.300 -0.223 0.000 1.153 43 P CA 1.256 64.265 63.100 -0.151 0.000 0.858 43 P CB -0.221 31.438 31.700 -0.068 0.000 0.789 44 T N -0.587 113.833 114.554 -0.223 0.000 2.720 44 T HA -0.225 4.125 4.350 0.001 0.000 0.268 44 T C 1.832 176.312 174.700 -0.366 0.000 1.037 44 T CA 1.419 63.318 62.100 -0.336 0.000 1.144 44 T CB -0.767 67.978 68.868 -0.205 0.000 0.864 44 T HN 0.314 nan 8.240 nan 0.000 0.444 45 Q N 0.437 120.045 119.800 -0.320 0.000 2.170 45 Q HA -0.046 4.295 4.340 0.001 0.000 0.203 45 Q C 2.031 177.719 176.000 -0.521 0.000 0.976 45 Q CA 1.112 56.700 55.803 -0.359 0.000 0.858 45 Q CB -0.120 28.411 28.738 -0.345 0.000 0.907 45 Q HN 0.577 nan 8.270 nan 0.000 0.433 46 V N -1.554 118.010 119.914 -0.583 0.000 3.099 46 V HA 0.112 4.233 4.120 0.001 0.000 0.356 46 V C 1.305 177.266 176.094 -0.222 0.000 1.364 46 V CA -0.085 61.840 62.300 -0.625 0.000 1.229 46 V CB -0.377 30.981 31.823 -0.776 0.000 1.227 46 V HN 0.234 nan 8.190 nan 0.000 0.493 47 K N 0.375 120.583 120.400 -0.320 0.000 2.209 47 K HA -0.008 4.313 4.320 0.001 0.000 0.204 47 K C 0.448 177.054 176.600 0.011 0.000 1.048 47 K CA 1.110 57.198 56.287 -0.331 0.000 0.940 47 K CB -0.184 31.776 32.500 -0.902 0.000 0.729 47 K HN 0.540 nan 8.250 nan 0.000 0.451 48 N N 0.995 119.675 118.700 -0.032 0.000 2.404 48 N HA 0.233 4.974 4.740 0.001 0.000 0.297 48 N C -0.885 174.373 175.510 -0.420 0.000 1.163 48 N CA -0.777 52.195 53.050 -0.129 0.000 0.864 48 N CB 1.271 39.681 38.487 -0.128 0.000 1.247 48 N HN 0.043 nan 8.380 nan 0.000 0.510 49 R N 0.611 120.535 120.500 -0.960 0.000 2.811 49 R HA 0.144 4.485 4.340 0.001 0.000 0.265 49 R C -2.039 173.991 176.300 -0.450 0.000 1.026 49 R CA -0.737 54.711 56.100 -1.088 0.000 1.142 49 R CB -0.494 29.311 30.300 -0.825 0.000 1.027 49 R HN 0.358 nan 8.270 nan 0.000 0.465 50 P HA -0.066 nan 4.420 nan 0.000 0.265 50 P C 0.507 177.561 177.300 -0.410 0.000 1.187 50 P CA 0.334 62.974 63.100 -0.768 0.000 0.766 50 P CB 0.538 31.707 31.700 -0.884 0.000 0.820 51 T N -1.687 112.671 114.554 -0.326 0.000 3.085 51 T HA 0.117 4.468 4.350 0.001 0.000 0.263 51 T C 0.523 175.125 174.700 -0.165 0.000 1.127 51 T CA 0.592 62.579 62.100 -0.189 0.000 1.103 51 T CB -0.495 68.298 68.868 -0.125 0.000 0.921 51 T HN 0.645 nan 8.240 nan 0.000 0.510 52 S N 0.394 115.965 115.700 -0.216 0.000 2.683 52 S HA 0.527 4.998 4.470 0.001 0.000 0.278 52 S C -1.328 173.159 174.600 -0.189 0.000 1.059 52 S CA -1.257 56.852 58.200 -0.151 0.000 0.847 52 S CB 0.432 63.582 63.200 -0.084 0.000 1.078 52 S HN 0.784 nan 8.310 nan 0.000 0.456 53 I N -0.603 119.904 120.570 -0.105 0.000 2.934 53 I HA 0.980 5.151 4.170 0.001 0.000 0.306 53 I C -0.542 175.632 176.117 0.095 0.000 1.110 53 I CA -0.852 60.414 61.300 -0.057 0.000 1.019 53 I CB 2.212 40.158 38.000 -0.090 0.000 1.227 53 I HN 1.135 nan 8.210 nan 0.000 0.434 54 S N 2.082 117.909 115.700 0.212 0.000 2.552 54 S HA 0.808 5.278 4.470 0.001 0.000 0.272 54 S C -1.726 173.085 174.600 0.351 0.000 1.150 54 S CA -0.731 57.562 58.200 0.155 0.000 0.849 54 S CB 1.207 64.407 63.200 0.000 0.000 1.113 54 S HN 1.199 nan 8.310 nan 0.000 0.458 55 W N 0.008 121.239 121.300 -0.115 0.000 3.146 55 W HA 0.650 5.311 4.660 0.001 0.000 0.319 55 W C -1.710 174.685 176.519 -0.206 0.000 1.258 55 W CA -0.777 56.495 57.345 -0.121 0.000 1.189 55 W CB 0.189 29.590 29.460 -0.098 0.000 1.412 55 W HN 0.485 nan 8.180 nan 0.000 0.567 56 D N 1.282 121.583 120.400 -0.164 0.000 2.458 56 D HA 0.370 5.011 4.640 0.001 0.000 0.243 56 D C 1.202 177.190 176.300 -0.520 0.000 1.146 56 D CA 2.367 56.120 54.000 -0.413 0.000 0.877 56 D CB 1.214 41.676 40.800 -0.563 0.000 1.176 56 D HN 1.070 nan 8.370 nan 0.000 0.461 57 G N 1.794 110.388 108.800 -0.343 0.000 2.175 57 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 57 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 57 G C 0.401 175.177 174.900 -0.206 0.000 0.982 57 G CA 0.156 45.157 45.100 -0.165 0.000 0.641 57 G HN 0.554 nan 8.290 nan 0.000 0.527 58 L N 1.641 122.468 121.223 -0.660 0.000 2.615 58 L HA 0.564 4.905 4.340 0.001 0.000 0.271 58 L C -0.156 176.510 176.870 -0.340 0.000 1.183 58 L CA -0.280 53.980 54.840 -0.966 0.000 0.933 58 L CB 0.667 41.707 42.059 -1.699 0.000 1.199 58 L HN 0.130 nan 8.230 nan 0.000 0.487 59 D N 2.849 123.249 120.400 0.001 0.000 2.347 59 D HA 0.098 4.739 4.640 0.001 0.000 0.235 59 D C 1.102 177.453 176.300 0.085 0.000 1.149 59 D CA 0.474 54.509 54.000 0.058 0.000 0.850 59 D CB 1.586 42.458 40.800 0.120 0.000 1.061 59 D HN 0.814 nan 8.370 nan 0.000 0.487 60 S N 1.885 117.579 115.700 -0.009 0.000 2.500 60 S HA -0.053 4.418 4.470 0.001 0.000 0.239 60 S C 1.487 176.108 174.600 0.035 0.000 0.989 60 S CA 0.705 58.907 58.200 0.004 0.000 0.951 60 S CB 0.076 63.253 63.200 -0.039 0.000 0.759 60 S HN 0.437 nan 8.310 nan 0.000 0.523 61 G N 0.331 109.148 108.800 0.028 0.000 3.605 61 G HA2 0.352 4.313 3.960 0.001 0.000 0.277 61 G HA3 0.352 4.313 3.960 0.001 0.000 0.277 61 G C 0.025 174.923 174.900 -0.005 0.000 1.093 61 G CA -0.629 44.478 45.100 0.013 0.000 0.821 61 G HN 0.381 nan 8.290 nan 0.000 0.532 62 K N -0.118 120.275 120.400 -0.011 0.000 2.238 62 K HA 0.649 4.970 4.320 0.001 0.000 0.239 62 K C -0.782 175.676 176.600 -0.238 0.000 0.987 62 K CA -0.737 55.456 56.287 -0.157 0.000 0.857 62 K CB 2.186 34.514 32.500 -0.287 0.000 1.154 62 K HN -0.032 nan 8.250 nan 0.000 0.439 63 L N 1.901 122.932 121.223 -0.319 0.000 2.322 63 L HA 0.481 4.822 4.340 0.001 0.000 0.279 63 L C -1.043 175.599 176.870 -0.381 0.000 1.036 63 L CA -0.784 53.930 54.840 -0.209 0.000 0.807 63 L CB 0.590 42.600 42.059 -0.082 0.000 1.226 63 L HN 0.517 nan 8.230 nan 0.000 0.433 64 Y N -0.191 120.202 120.300 0.154 0.000 2.576 64 Y HA 0.461 5.012 4.550 0.001 0.000 0.346 64 Y C 0.101 176.095 175.900 0.156 0.000 1.018 64 Y CA -0.809 57.402 58.100 0.185 0.000 1.050 64 Y CB 2.389 41.004 38.460 0.258 0.000 1.280 64 Y HN 0.333 nan 8.280 nan 0.000 0.474 65 T N 3.060 117.832 114.554 0.363 0.000 2.797 65 T HA 0.541 4.892 4.350 0.001 0.000 0.279 65 T C -1.620 173.270 174.700 0.317 0.000 0.991 65 T CA -0.453 61.827 62.100 0.299 0.000 0.979 65 T CB 0.777 69.840 68.868 0.325 0.000 0.943 65 T HN 0.373 nan 8.240 nan 0.000 0.444 66 L N 5.405 126.759 121.223 0.218 0.000 2.356 66 L HA 0.815 5.155 4.340 0.001 0.000 0.277 66 L C -1.302 175.703 176.870 0.225 0.000 0.996 66 L CA -0.491 54.484 54.840 0.226 0.000 0.822 66 L CB 1.512 43.678 42.059 0.178 0.000 1.256 66 L HN 0.444 nan 8.230 nan 0.000 0.413 67 V N 5.165 125.286 119.914 0.345 0.000 2.789 67 V HA 0.566 4.686 4.120 0.001 0.000 0.311 67 V C -1.127 175.107 176.094 0.233 0.000 1.073 67 V CA -0.689 61.763 62.300 0.252 0.000 0.921 67 V CB 1.925 33.916 31.823 0.281 0.000 1.009 67 V HN 0.649 nan 8.190 nan 0.000 0.426 68 L N 3.197 124.430 121.223 0.017 0.000 2.343 68 L HA 0.861 5.202 4.340 0.001 0.000 0.278 68 L C -0.353 176.494 176.870 -0.038 0.000 0.996 68 L CA 0.479 55.127 54.840 -0.320 0.000 0.831 68 L CB 1.701 43.270 42.059 -0.817 0.000 1.232 68 L HN 0.848 nan 8.230 nan 0.000 0.413 69 T N 2.494 117.048 114.554 0.001 0.000 2.909 69 T HA 0.466 4.817 4.350 0.001 0.000 0.299 69 T C -1.839 172.918 174.700 0.095 0.000 1.073 69 T CA -0.471 61.724 62.100 0.160 0.000 0.999 69 T CB 1.305 70.311 68.868 0.229 0.000 1.098 69 T HN 0.634 nan 8.240 nan 0.000 0.477 70 D N 3.765 124.284 120.400 0.199 0.000 2.462 70 D HA 0.417 5.058 4.640 0.001 0.000 0.245 70 D C -1.560 174.785 176.300 0.075 0.000 1.122 70 D CA -2.357 51.638 54.000 -0.009 0.000 0.864 70 D CB 2.019 42.839 40.800 0.034 0.000 1.098 70 D HN 0.188 nan 8.370 nan 0.000 0.541 71 P HA 0.024 nan 4.420 nan 0.000 0.229 71 P C -0.306 176.989 177.300 -0.008 0.000 1.160 71 P CA 0.434 63.549 63.100 0.024 0.000 0.777 71 P CB 0.471 32.157 31.700 -0.024 0.000 0.814 72 D N 0.509 120.859 120.400 -0.083 0.000 3.179 72 D HA 0.344 4.985 4.640 0.001 0.000 0.267 72 D C 0.086 176.328 176.300 -0.097 0.000 1.348 72 D CA -0.053 53.841 54.000 -0.177 0.000 0.897 72 D CB 0.130 40.710 40.800 -0.367 0.000 1.062 72 D HN 0.086 nan 8.370 nan 0.000 0.494 73 A N 1.770 124.649 122.820 0.098 0.000 2.318 73 A HA 0.511 4.832 4.320 0.001 0.000 0.317 73 A C -1.833 175.876 177.584 0.209 0.000 1.159 73 A CA -1.312 50.874 52.037 0.248 0.000 0.799 73 A CB 1.838 21.076 19.000 0.396 0.000 1.194 73 A HN -0.082 nan 8.150 nan 0.000 0.479 74 P HA 0.031 nan 4.420 nan 0.000 0.245 74 P C 0.229 177.588 177.300 0.098 0.000 1.206 74 P CA 0.815 64.030 63.100 0.192 0.000 0.781 74 P CB 0.333 32.116 31.700 0.139 0.000 0.994 75 S N -1.857 113.774 115.700 -0.114 0.000 2.625 75 S HA 0.412 4.883 4.470 0.001 0.000 0.271 75 S C 0.691 175.099 174.600 -0.320 0.000 1.161 75 S CA -0.869 57.139 58.200 -0.320 0.000 0.820 75 S CB 1.810 64.922 63.200 -0.147 0.000 1.137 75 S HN -0.188 nan 8.310 nan 0.000 0.470 76 R N 0.419 120.714 120.500 -0.343 0.000 2.237 76 R HA 0.137 4.478 4.340 0.001 0.000 0.219 76 R C 1.587 177.803 176.300 -0.141 0.000 1.080 76 R CA 1.202 57.170 56.100 -0.221 0.000 0.995 76 R CB -0.195 29.988 30.300 -0.196 0.000 0.875 76 R HN 0.680 nan 8.270 nan 0.000 0.462 77 K N -0.875 119.449 120.400 -0.126 0.000 2.262 77 K HA -0.042 4.278 4.320 0.001 0.000 0.200 77 K C -0.130 176.419 176.600 -0.086 0.000 1.049 77 K CA 0.865 57.098 56.287 -0.091 0.000 0.979 77 K CB 0.452 32.906 32.500 -0.078 0.000 0.773 77 K HN 0.005 nan 8.250 nan 0.000 0.474 78 D N 0.592 120.932 120.400 -0.100 0.000 2.552 78 D HA 0.080 4.721 4.640 0.001 0.000 0.285 78 D C -2.465 173.762 176.300 -0.122 0.000 1.206 78 D CA -2.041 51.896 54.000 -0.105 0.000 0.826 78 D CB 1.024 41.758 40.800 -0.111 0.000 1.179 78 D HN -0.111 nan 8.370 nan 0.000 0.508 79 P HA 0.051 nan 4.420 nan 0.000 0.237 79 P C 0.506 177.775 177.300 -0.052 0.000 1.723 79 P CA -0.084 62.979 63.100 -0.062 0.000 0.882 79 P CB -0.285 31.388 31.700 -0.046 0.000 1.810 80 K N -0.747 119.565 120.400 -0.146 0.000 2.439 80 K HA -0.102 4.219 4.320 0.001 0.000 0.197 80 K C 0.230 176.802 176.600 -0.046 0.000 1.041 80 K CA 0.881 57.076 56.287 -0.153 0.000 0.970 80 K CB -0.317 32.020 32.500 -0.272 0.000 0.773 80 K HN 0.088 nan 8.250 nan 0.000 0.479 81 Y N 1.559 121.920 120.300 0.101 0.000 2.485 81 Y HA 0.267 4.818 4.550 0.002 0.000 0.260 81 Y C 0.236 176.238 175.900 0.170 0.000 1.173 81 Y CA -1.331 56.864 58.100 0.158 0.000 1.252 81 Y CB -0.127 38.488 38.460 0.258 0.000 1.123 81 Y HN -0.006 nan 8.280 nan 0.000 0.524 82 R N 2.287 122.927 120.500 0.234 0.000 2.486 82 R HA 0.014 4.355 4.340 0.001 0.000 0.303 82 R C -0.585 175.826 176.300 0.186 0.000 0.958 82 R CA 0.466 56.678 56.100 0.186 0.000 1.077 82 R CB 0.222 30.580 30.300 0.096 0.000 0.921 82 R HN 0.287 nan 8.270 nan 0.000 0.406 83 E N 3.518 123.854 120.200 0.227 0.000 2.214 83 E HA 0.100 4.450 4.350 0.001 0.000 0.274 83 E C -1.420 175.404 176.600 0.372 0.000 0.977 83 E CA -0.641 55.932 56.400 0.288 0.000 0.827 83 E CB 1.158 31.046 29.700 0.312 0.000 1.130 83 E HN 0.548 nan 8.360 nan 0.000 0.394 84 W N 5.421 126.841 121.300 0.199 0.000 2.342 84 W HA 0.092 4.752 4.660 0.002 0.000 0.310 84 W C -0.222 176.366 176.519 0.115 0.000 1.128 84 W CA -0.447 56.977 57.345 0.132 0.000 1.322 84 W CB 0.491 30.001 29.460 0.083 0.000 1.251 84 W HN 0.520 nan 8.180 nan 0.000 0.439 85 H N 3.630 122.593 119.070 -0.178 0.000 2.527 85 H HA 0.226 4.783 4.556 0.001 0.000 0.321 85 H C 0.139 175.308 175.328 -0.264 0.000 1.087 85 H CA -0.043 55.848 56.048 -0.262 0.000 1.337 85 H CB 0.880 30.062 29.762 -0.966 0.000 1.440 85 H HN 0.622 nan 8.280 nan 0.000 0.490 86 H N 2.592 121.595 119.070 -0.112 0.000 2.553 86 H HA 0.064 4.621 4.556 0.001 0.000 0.276 86 H C -0.524 174.761 175.328 -0.071 0.000 0.979 86 H CA 0.476 56.465 56.048 -0.098 0.000 1.268 86 H CB 0.700 30.413 29.762 -0.081 0.000 1.450 86 H HN 0.373 nan 8.280 nan 0.000 0.527 87 F N 0.969 120.857 119.950 -0.103 0.000 2.622 87 F HA 0.370 4.898 4.527 0.001 0.000 0.318 87 F C -1.968 173.840 175.800 0.013 0.000 1.135 87 F CA -1.295 56.717 58.000 0.020 0.000 1.015 87 F CB 1.458 40.611 39.000 0.256 0.000 1.275 87 F HN -0.196 nan 8.300 nan 0.000 0.457 88 L N 6.921 128.014 121.223 -0.216 0.000 2.446 88 L HA 0.807 5.148 4.340 0.001 0.000 0.268 88 L C -1.862 174.811 176.870 -0.329 0.000 0.975 88 L CA -0.455 54.227 54.840 -0.264 0.000 0.848 88 L CB 1.682 43.590 42.059 -0.251 0.000 1.225 88 L HN 0.340 nan 8.230 nan 0.000 0.410 89 V N 5.271 125.008 119.914 -0.295 0.000 2.588 89 V HA 0.766 4.887 4.120 0.001 0.000 0.304 89 V C -0.367 175.707 176.094 -0.033 0.000 1.042 89 V CA -0.612 61.556 62.300 -0.221 0.000 0.877 89 V CB 2.057 33.688 31.823 -0.320 0.000 0.996 89 V HN 0.589 nan 8.190 nan 0.000 0.425 90 V N 1.354 121.269 119.914 0.000 0.000 3.046 90 V HA 0.725 4.846 4.120 0.001 0.000 0.316 90 V C 0.167 176.285 176.094 0.041 0.000 1.104 90 V CA -0.955 61.372 62.300 0.045 0.000 1.006 90 V CB 1.806 33.641 31.823 0.020 0.000 1.058 90 V HN 0.831 nan 8.190 nan 0.000 0.440 91 N N 0.062 118.793 118.700 0.051 0.000 2.735 91 N HA -0.192 4.548 4.740 0.001 0.000 0.248 91 N C -0.413 175.141 175.510 0.073 0.000 1.083 91 N CA 1.461 54.537 53.050 0.044 0.000 0.703 91 N CB -1.137 37.360 38.487 0.018 0.000 1.005 91 N HN 1.051 nan 8.380 nan 0.000 0.550 92 M N 0.230 119.906 119.600 0.127 0.000 2.211 92 M HA 0.190 4.671 4.480 0.001 0.000 0.356 92 M C 0.403 176.822 176.300 0.198 0.000 1.216 92 M CA -0.369 55.028 55.300 0.162 0.000 1.134 92 M CB 0.691 33.419 32.600 0.213 0.000 1.564 92 M HN -0.001 nan 8.290 nan 0.000 0.463 93 K N 4.537 125.027 120.400 0.150 0.000 2.284 93 K HA 0.512 4.833 4.320 0.001 0.000 0.287 93 K C 0.424 177.140 176.600 0.193 0.000 1.081 93 K CA 1.178 57.551 56.287 0.143 0.000 0.910 93 K CB 0.022 32.568 32.500 0.077 0.000 1.088 93 K HN 0.883 nan 8.250 nan 0.000 0.478 94 G N 4.267 113.256 108.800 0.314 0.000 2.622 94 G HA2 -0.408 3.552 3.960 0.001 0.000 0.307 94 G HA3 -0.408 3.552 3.960 0.001 0.000 0.307 94 G C 0.199 175.210 174.900 0.185 0.000 1.226 94 G CA 0.497 45.754 45.100 0.263 0.000 0.997 94 G HN 0.842 nan 8.290 nan 0.000 0.551 95 N N 1.323 120.020 118.700 -0.005 0.000 2.238 95 N HA 0.223 4.964 4.740 0.001 0.000 0.222 95 N C -0.075 175.467 175.510 0.054 0.000 1.133 95 N CA 0.779 53.852 53.050 0.038 0.000 0.854 95 N CB 0.551 38.975 38.487 -0.105 0.000 1.041 95 N HN 0.508 nan 8.380 nan 0.000 0.510 96 D N 1.168 121.606 120.400 0.064 0.000 2.402 96 D HA 0.175 4.816 4.640 0.001 0.000 0.235 96 D C 1.240 177.586 176.300 0.077 0.000 1.226 96 D CA -0.358 53.672 54.000 0.049 0.000 0.918 96 D CB 0.301 41.125 40.800 0.040 0.000 1.043 96 D HN 0.153 nan 8.370 nan 0.000 0.506 97 I N 1.994 122.607 120.570 0.072 0.000 2.286 97 I HA -0.279 3.892 4.170 0.001 0.000 0.248 97 I C 2.243 178.425 176.117 0.108 0.000 1.115 97 I CA 1.057 62.423 61.300 0.109 0.000 1.392 97 I CB -0.315 37.762 38.000 0.128 0.000 1.065 97 I HN 0.381 nan 8.210 nan 0.000 0.418 98 S N 0.222 115.969 115.700 0.078 0.000 2.507 98 S HA -0.107 4.364 4.470 0.001 0.000 0.235 98 S C 1.883 176.520 174.600 0.062 0.000 0.988 98 S CA 0.974 59.216 58.200 0.071 0.000 0.944 98 S CB -0.569 62.657 63.200 0.045 0.000 0.762 98 S HN 0.566 nan 8.310 nan 0.000 0.526 99 S N 0.391 116.129 115.700 0.062 0.000 2.528 99 S HA 0.373 4.844 4.470 0.001 0.000 0.219 99 S C 1.079 175.715 174.600 0.059 0.000 0.985 99 S CA -0.085 58.148 58.200 0.055 0.000 0.914 99 S CB -0.534 62.698 63.200 0.054 0.000 0.776 99 S HN 0.634 nan 8.310 nan 0.000 0.526 100 G N 0.668 109.509 108.800 0.068 0.000 2.562 100 G HA2 0.467 4.428 3.960 0.001 0.000 0.275 100 G HA3 0.467 4.428 3.960 0.001 0.000 0.275 100 G C -0.815 174.107 174.900 0.037 0.000 1.196 100 G CA -0.496 44.637 45.100 0.055 0.000 0.908 100 G HN 0.228 nan 8.290 nan 0.000 0.524 101 T N 0.758 115.324 114.554 0.020 0.000 2.738 101 T HA 0.329 4.680 4.350 0.001 0.000 0.298 101 T C 0.250 174.945 174.700 -0.008 0.000 0.962 101 T CA -0.205 61.902 62.100 0.012 0.000 0.972 101 T CB 1.060 69.932 68.868 0.006 0.000 0.928 101 T HN 0.262 nan 8.240 nan 0.000 0.474 102 V N 6.334 126.253 119.914 0.008 0.000 2.427 102 V HA 0.154 4.275 4.120 0.001 0.000 0.268 102 V C 1.278 177.371 176.094 -0.001 0.000 1.046 102 V CA 0.032 62.328 62.300 -0.006 0.000 0.970 102 V CB 0.522 32.396 31.823 0.084 0.000 1.001 102 V HN 0.871 nan 8.190 nan 0.000 0.476 103 L N 2.967 124.172 121.223 -0.031 0.000 2.253 103 L HA 0.168 4.509 4.340 0.001 0.000 0.205 103 L C 0.744 177.613 176.870 -0.001 0.000 1.078 103 L CA 0.784 55.621 54.840 -0.005 0.000 0.805 103 L CB 0.180 42.240 42.059 0.001 0.000 0.963 103 L HN 0.598 nan 8.230 nan 0.000 0.459 104 S N -0.169 115.518 115.700 -0.021 0.000 2.756 104 S HA 0.229 4.700 4.470 0.001 0.000 0.303 104 S C -0.737 173.915 174.600 0.086 0.000 1.135 104 S CA -0.781 57.397 58.200 -0.036 0.000 1.066 104 S CB 1.848 64.948 63.200 -0.166 0.000 1.008 104 S HN 0.035 nan 8.310 nan 0.000 0.482 105 D N 1.379 121.849 120.400 0.117 0.000 2.400 105 D HA 0.006 4.647 4.640 0.001 0.000 0.238 105 D C -0.335 176.131 176.300 0.277 0.000 1.157 105 D CA 0.089 54.239 54.000 0.250 0.000 0.889 105 D CB 0.324 41.211 40.800 0.145 0.000 1.199 105 D HN 0.481 nan 8.370 nan 0.000 0.436 106 Y N 2.210 122.600 120.300 0.150 0.000 2.544 106 Y HA 0.255 4.806 4.550 0.001 0.000 0.330 106 Y C -0.568 175.317 175.900 -0.026 0.000 1.136 106 Y CA 0.069 58.095 58.100 -0.125 0.000 1.417 106 Y CB 0.366 38.506 38.460 -0.534 0.000 1.229 106 Y HN 0.008 nan 8.280 nan 0.000 0.532 107 V N 7.400 126.984 119.914 -0.551 0.000 2.487 107 V HA 0.487 4.607 4.120 0.001 0.000 0.298 107 V C 0.718 176.459 176.094 -0.588 0.000 1.028 107 V CA -0.521 61.553 62.300 -0.377 0.000 0.860 107 V CB 1.182 32.937 31.823 -0.112 0.000 0.991 107 V HN 1.054 nan 8.190 nan 0.000 0.427 108 G N 3.009 111.579 108.800 -0.384 0.000 2.583 108 G HA2 0.262 4.223 3.960 0.001 0.000 0.275 108 G HA3 0.262 4.223 3.960 0.001 0.000 0.275 108 G C 0.178 175.006 174.900 -0.120 0.000 1.342 108 G CA -0.314 44.660 45.100 -0.210 0.000 1.030 108 G HN 0.651 nan 8.290 nan 0.000 0.520 109 S N -0.970 114.576 115.700 -0.257 0.000 2.528 109 S HA 0.480 4.951 4.470 0.001 0.000 0.277 109 S C 0.659 175.169 174.600 -0.151 0.000 1.297 109 S CA 0.264 58.203 58.200 -0.434 0.000 1.052 109 S CB 1.260 63.961 63.200 -0.832 0.000 0.917 109 S HN 1.009 nan 8.310 nan 0.000 0.492 110 G N 4.130 112.888 108.800 -0.071 0.000 4.855 110 G HA2 0.351 4.312 3.960 0.001 0.000 0.275 110 G HA3 0.351 4.312 3.960 0.001 0.000 0.275 110 G C -3.002 171.962 174.900 0.106 0.000 1.282 110 G CA -1.084 44.019 45.100 0.005 0.000 0.930 110 G HN 0.436 nan 8.290 nan 0.000 0.575 111 P HA 0.231 nan 4.420 nan 0.000 0.271 111 P C -2.757 174.604 177.300 0.101 0.000 1.233 111 P CA -1.340 61.606 63.100 -0.257 0.000 0.764 111 P CB 1.335 32.728 31.700 -0.512 0.000 0.825 112 P HA 0.038 nan 4.420 nan 0.000 0.267 112 P C 0.173 177.539 177.300 0.109 0.000 1.200 112 P CA 0.104 63.267 63.100 0.104 0.000 0.772 112 P CB 0.371 32.080 31.700 0.015 0.000 0.855 113 K N 1.918 122.229 120.400 -0.148 0.000 2.451 113 K HA 0.237 4.557 4.320 0.001 0.000 0.280 113 K C 1.175 177.639 176.600 -0.225 0.000 1.020 113 K CA 1.067 57.052 56.287 -0.503 0.000 1.008 113 K CB -0.724 31.081 32.500 -1.158 0.000 0.917 113 K HN 0.756 nan 8.250 nan 0.000 0.478 114 G N 2.295 111.015 108.800 -0.134 0.000 2.176 114 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 114 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 114 G C 0.563 175.461 174.900 -0.003 0.000 0.979 114 G CA 0.636 45.691 45.100 -0.074 0.000 0.641 114 G HN 0.761 nan 8.290 nan 0.000 0.530 115 T N -1.229 113.366 114.554 0.068 0.000 3.069 115 T HA 0.529 4.880 4.350 0.001 0.000 0.252 115 T C 1.973 176.753 174.700 0.133 0.000 1.053 115 T CA 1.253 63.420 62.100 0.112 0.000 0.964 115 T CB 0.524 69.530 68.868 0.230 0.000 1.005 115 T HN 2.310 nan 8.240 nan 0.000 0.532 116 G N 1.916 110.797 108.800 0.135 0.000 2.641 116 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 116 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 116 G C -0.505 174.535 174.900 0.233 0.000 1.315 116 G CA -0.354 44.823 45.100 0.129 0.000 0.907 116 G HN 0.681 nan 8.290 nan 0.000 0.572 117 L N 1.340 122.662 121.223 0.165 0.000 2.367 117 L HA 0.396 4.737 4.340 0.001 0.000 0.275 117 L C 0.946 177.925 176.870 0.181 0.000 1.129 117 L CA -0.338 54.620 54.840 0.196 0.000 0.839 117 L CB 0.572 42.694 42.059 0.105 0.000 1.133 117 L HN 0.547 nan 8.230 nan 0.000 0.453 118 H N 2.994 122.050 119.070 -0.023 0.000 2.529 118 H HA 0.419 4.976 4.556 0.001 0.000 0.348 118 H C -0.571 174.540 175.328 -0.362 0.000 1.152 118 H CA -1.086 54.825 56.048 -0.228 0.000 1.202 118 H CB 1.729 31.258 29.762 -0.388 0.000 1.562 118 H HN 0.465 nan 8.280 nan 0.000 0.515 119 R N 2.130 122.436 120.500 -0.323 0.000 2.234 119 R HA 0.171 4.512 4.340 0.001 0.000 0.324 119 R C -1.144 174.794 176.300 -0.603 0.000 1.054 119 R CA -0.248 55.648 56.100 -0.340 0.000 0.912 119 R CB 0.385 30.533 30.300 -0.254 0.000 1.030 119 R HN 0.459 nan 8.270 nan 0.000 0.455 120 Y N 1.994 122.011 120.300 -0.473 0.000 2.356 120 Y HA 0.273 4.824 4.550 0.001 0.000 0.334 120 Y C -0.114 175.480 175.900 -0.510 0.000 0.958 120 Y CA -0.819 56.876 58.100 -0.674 0.000 1.196 120 Y CB 1.485 39.146 38.460 -1.332 0.000 1.137 120 Y HN 0.209 nan 8.280 nan 0.000 0.485 121 V N 3.163 122.959 119.914 -0.196 0.000 2.398 121 V HA 0.256 4.377 4.120 0.001 0.000 0.286 121 V C -0.777 175.340 176.094 0.038 0.000 1.026 121 V CA -1.260 61.027 62.300 -0.022 0.000 0.868 121 V CB 0.756 32.589 31.823 0.017 0.000 0.982 121 V HN 0.692 nan 8.190 nan 0.000 0.443 122 W N 5.304 126.734 121.300 0.216 0.000 2.361 122 W HA 0.734 5.394 4.660 0.001 0.000 0.309 122 W C -0.449 176.164 176.519 0.157 0.000 1.122 122 W CA -0.333 57.141 57.345 0.214 0.000 1.208 122 W CB 1.295 30.881 29.460 0.208 0.000 1.246 122 W HN 0.359 nan 8.180 nan 0.000 0.490 123 L N 4.124 125.582 121.223 0.390 0.000 2.401 123 L HA 0.698 5.039 4.340 0.001 0.000 0.266 123 L C -0.710 176.154 176.870 -0.010 0.000 0.991 123 L CA -1.279 53.632 54.840 0.119 0.000 0.818 123 L CB 1.873 44.031 42.059 0.165 0.000 1.321 123 L HN -0.019 nan 8.230 nan 0.000 0.413 124 V N 2.227 121.931 119.914 -0.350 0.000 2.483 124 V HA 0.443 4.564 4.120 0.001 0.000 0.297 124 V C -1.243 174.605 176.094 -0.410 0.000 1.027 124 V CA -0.662 61.431 62.300 -0.344 0.000 0.855 124 V CB 1.593 32.964 31.823 -0.753 0.000 0.995 124 V HN 0.414 nan 8.190 nan 0.000 0.424 125 Y N 1.904 122.261 120.300 0.094 0.000 2.352 125 Y HA 0.475 5.026 4.550 0.001 0.000 0.339 125 Y C 0.423 176.478 175.900 0.258 0.000 0.992 125 Y CA -0.774 57.415 58.100 0.149 0.000 1.100 125 Y CB 1.488 40.039 38.460 0.153 0.000 1.192 125 Y HN 0.686 nan 8.280 nan 0.000 0.458 126 E N 3.570 123.989 120.200 0.366 0.000 2.313 126 E HA 0.204 4.555 4.350 0.001 0.000 0.276 126 E C -1.052 175.615 176.600 0.111 0.000 1.031 126 E CA -0.457 56.093 56.400 0.250 0.000 0.857 126 E CB 0.770 30.626 29.700 0.260 0.000 1.040 126 E HN 0.694 nan 8.360 nan 0.000 0.408 127 Q N 2.917 122.702 119.800 -0.026 0.000 2.214 127 Q HA 0.171 4.511 4.340 0.001 0.000 0.251 127 Q C -0.356 175.619 176.000 -0.042 0.000 0.936 127 Q CA -0.759 55.037 55.803 -0.011 0.000 0.894 127 Q CB 1.402 30.125 28.738 -0.025 0.000 1.252 127 Q HN 0.574 nan 8.270 nan 0.000 0.448 128 D N 0.608 121.000 120.400 -0.012 0.000 2.367 128 D HA 0.059 4.700 4.640 0.001 0.000 0.207 128 D C 0.207 176.495 176.300 -0.019 0.000 1.034 128 D CA 0.587 54.579 54.000 -0.014 0.000 0.861 128 D CB 0.663 41.464 40.800 0.003 0.000 0.943 128 D HN 0.479 nan 8.370 nan 0.000 0.515 129 R N -0.789 119.699 120.500 -0.020 0.000 2.741 129 R HA 0.476 4.817 4.340 0.001 0.000 0.274 129 R C -3.216 173.073 176.300 -0.019 0.000 1.029 129 R CA -1.436 54.654 56.100 -0.018 0.000 0.880 129 R CB 0.039 30.335 30.300 -0.008 0.000 1.264 129 R HN -0.336 nan 8.270 nan 0.000 0.465 130 P HA 0.126 nan 4.420 nan 0.000 0.271 130 P C -0.625 176.662 177.300 -0.023 0.000 1.220 130 P CA -0.123 62.967 63.100 -0.017 0.000 0.768 130 P CB 0.476 32.169 31.700 -0.011 0.000 0.848 131 L N 3.981 125.178 121.223 -0.043 0.000 2.379 131 L HA 0.387 4.728 4.340 0.001 0.000 0.269 131 L C 0.828 177.644 176.870 -0.090 0.000 1.084 131 L CA -0.501 54.287 54.840 -0.087 0.000 0.802 131 L CB 0.927 42.880 42.059 -0.175 0.000 1.175 131 L HN 0.179 nan 8.230 nan 0.000 0.448 132 K N 2.141 122.487 120.400 -0.090 0.000 2.753 132 K HA 0.289 4.610 4.320 0.001 0.000 0.185 132 K C -1.175 175.397 176.600 -0.045 0.000 1.071 132 K CA -0.360 55.899 56.287 -0.047 0.000 0.999 132 K CB 0.971 33.471 32.500 -0.000 0.000 1.244 132 K HN 0.481 nan 8.250 nan 0.000 0.594 133 C N 1.577 120.798 119.300 -0.131 0.000 2.536 133 C HA 0.186 4.647 4.460 0.001 0.000 0.396 133 C C 1.621 176.651 174.990 0.067 0.000 1.279 133 C CA -0.634 58.328 59.018 -0.093 0.000 2.148 133 C CB 0.456 28.066 27.740 -0.217 0.000 2.584 133 C HN 0.725 nan 8.230 nan 0.000 0.579 134 D N -0.034 120.461 120.400 0.158 0.000 2.349 134 D HA -0.007 4.633 4.640 0.001 0.000 0.214 134 D C 0.106 176.472 176.300 0.111 0.000 1.063 134 D CA 0.071 54.137 54.000 0.110 0.000 0.847 134 D CB -0.249 40.608 40.800 0.096 0.000 0.933 134 D HN 0.545 nan 8.370 nan 0.000 0.513 135 E N 2.166 122.467 120.200 0.169 0.000 2.558 135 E HA 0.160 4.511 4.350 0.001 0.000 0.255 135 E C -2.196 174.450 176.600 0.076 0.000 0.968 135 E CA -0.850 55.641 56.400 0.152 0.000 0.939 135 E CB 0.192 30.038 29.700 0.242 0.000 0.921 135 E HN 0.194 nan 8.360 nan 0.000 0.477 136 P HA -0.009 nan 4.420 nan 0.000 0.268 136 P C -0.414 176.879 177.300 -0.012 0.000 1.205 136 P CA -0.109 62.981 63.100 -0.016 0.000 0.771 136 P CB 0.465 32.117 31.700 -0.080 0.000 0.858 137 I N 3.445 124.009 120.570 -0.010 0.000 2.648 137 I HA 0.052 4.222 4.170 0.001 0.000 0.284 137 I C 0.535 176.639 176.117 -0.021 0.000 1.153 137 I CA 0.332 61.630 61.300 -0.003 0.000 1.426 137 I CB -0.510 37.492 38.000 0.004 0.000 1.381 137 I HN 0.217 nan 8.210 nan 0.000 0.571 138 L N 5.701 126.911 121.223 -0.021 0.000 2.307 138 L HA 0.346 4.686 4.340 0.001 0.000 0.284 138 L C 0.670 177.521 176.870 -0.031 0.000 1.023 138 L CA -0.515 54.297 54.840 -0.046 0.000 0.810 138 L CB 1.796 43.799 42.059 -0.094 0.000 1.231 138 L HN 0.719 nan 8.230 nan 0.000 0.423 139 S N 0.716 116.401 115.700 -0.025 0.000 2.645 139 S HA 0.163 4.634 4.470 0.001 0.000 0.266 139 S C 0.521 175.110 174.600 -0.018 0.000 1.258 139 S CA -0.591 57.606 58.200 -0.005 0.000 0.990 139 S CB 1.025 64.226 63.200 0.002 0.000 0.967 139 S HN 0.749 nan 8.310 nan 0.000 0.556 140 N N 0.175 118.878 118.700 0.006 0.000 2.295 140 N HA 0.133 4.873 4.740 0.001 0.000 0.221 140 N C 0.106 175.615 175.510 -0.003 0.000 1.129 140 N CA -0.417 52.631 53.050 -0.002 0.000 0.836 140 N CB -0.056 38.448 38.487 0.028 0.000 1.040 140 N HN 0.469 nan 8.380 nan 0.000 0.494 141 R N -0.288 120.211 120.500 -0.001 0.000 2.652 141 R HA 0.289 4.630 4.340 0.001 0.000 0.372 141 R C -0.531 175.771 176.300 0.002 0.000 1.104 141 R CA -0.129 55.971 56.100 0.001 0.000 1.072 141 R CB -0.075 30.230 30.300 0.009 0.000 1.367 141 R HN 0.236 nan 8.270 nan 0.000 0.577 142 S N -1.857 113.842 115.700 -0.002 0.000 2.537 142 S HA 0.463 4.934 4.470 0.001 0.000 0.271 142 S C 0.345 174.949 174.600 0.008 0.000 1.148 142 S CA -0.289 57.917 58.200 0.009 0.000 0.868 142 S CB 1.505 64.711 63.200 0.011 0.000 1.115 142 S HN 0.232 nan 8.310 nan 0.000 0.461 143 G N 1.397 110.224 108.800 0.046 0.000 3.042 143 G HA2 0.153 4.114 3.960 0.001 0.000 0.212 143 G HA3 0.153 4.114 3.960 0.001 0.000 0.212 143 G C 0.107 174.971 174.900 -0.061 0.000 1.166 143 G CA -0.207 44.946 45.100 0.089 0.000 0.767 143 G HN 0.740 nan 8.290 nan 0.000 0.546 144 D N 0.524 120.911 120.400 -0.022 0.000 2.586 144 D HA 0.012 4.653 4.640 0.001 0.000 0.234 144 D C 0.743 177.068 176.300 0.043 0.000 1.132 144 D CA 0.570 54.587 54.000 0.029 0.000 0.860 144 D CB 0.006 40.889 40.800 0.138 0.000 1.159 144 D HN 0.430 nan 8.370 nan 0.000 0.490 145 H N 1.125 120.122 119.070 -0.123 0.000 2.861 145 H HA -0.189 4.367 4.556 0.002 0.000 0.289 145 H C 1.046 176.269 175.328 -0.174 0.000 1.176 145 H CA 0.897 56.883 56.048 -0.103 0.000 1.146 145 H CB -0.434 29.304 29.762 -0.040 0.000 1.330 145 H HN 0.391 nan 8.280 nan 0.000 0.379 146 R N -0.274 119.989 120.500 -0.395 0.000 2.128 146 R HA 0.187 4.528 4.340 0.001 0.000 0.211 146 R C 1.612 177.498 176.300 -0.690 0.000 1.067 146 R CA 0.946 56.534 56.100 -0.853 0.000 1.010 146 R CB 0.251 29.330 30.300 -2.034 0.000 0.922 146 R HN 0.301 nan 8.270 nan 0.000 0.457 147 G N 0.667 109.145 108.800 -0.536 0.000 2.547 147 G HA2 0.205 4.165 3.960 0.001 0.000 0.291 147 G HA3 0.205 4.165 3.960 0.001 0.000 0.291 147 G C -0.220 174.716 174.900 0.061 0.000 1.211 147 G CA -0.403 44.630 45.100 -0.113 0.000 0.950 147 G HN 0.033 nan 8.290 nan 0.000 0.504 148 K N -1.553 118.949 120.400 0.170 0.000 3.129 148 K HA -0.214 4.107 4.320 0.001 0.000 0.273 148 K C -0.270 176.405 176.600 0.126 0.000 1.123 148 K CA 0.574 56.945 56.287 0.139 0.000 0.800 148 K CB -1.635 30.923 32.500 0.097 0.000 1.238 148 K HN 0.375 nan 8.250 nan 0.000 0.492 149 F N 1.407 121.353 119.950 -0.008 0.000 2.371 149 F HA 0.364 4.891 4.527 0.001 0.000 0.329 149 F C 0.426 176.215 175.800 -0.020 0.000 1.107 149 F CA -0.317 57.630 58.000 -0.088 0.000 1.137 149 F CB 0.816 39.682 39.000 -0.223 0.000 1.214 149 F HN -0.217 nan 8.300 nan 0.000 0.536 150 K N 5.239 125.252 120.400 -0.646 0.000 2.616 150 K HA 0.208 4.529 4.320 0.001 0.000 0.241 150 K C 0.317 176.632 176.600 -0.476 0.000 0.961 150 K CA -0.304 55.790 56.287 -0.322 0.000 0.942 150 K CB 1.274 33.654 32.500 -0.201 0.000 1.153 150 K HN 0.637 nan 8.250 nan 0.000 0.452 151 V N 2.592 122.457 119.914 -0.081 0.000 2.490 151 V HA -0.247 3.874 4.120 0.001 0.000 0.250 151 V C 1.854 177.996 176.094 0.080 0.000 1.061 151 V CA 2.699 65.077 62.300 0.130 0.000 1.064 151 V CB -0.102 31.971 31.823 0.415 0.000 0.670 151 V HN 0.776 nan 8.190 nan 0.000 0.461 152 A N -0.793 122.067 122.820 0.065 0.000 1.933 152 A HA -0.173 4.148 4.320 0.001 0.000 0.218 152 A C 2.442 180.009 177.584 -0.029 0.000 1.175 152 A CA 2.312 54.381 52.037 0.053 0.000 0.628 152 A CB -0.739 18.303 19.000 0.070 0.000 0.814 152 A HN 0.597 nan 8.150 nan 0.000 0.444 153 S N -1.200 114.448 115.700 -0.087 0.000 2.371 153 S HA -0.071 4.400 4.470 0.001 0.000 0.224 153 S C 1.642 176.158 174.600 -0.140 0.000 1.029 153 S CA 1.213 59.337 58.200 -0.125 0.000 0.978 153 S CB -0.505 62.600 63.200 -0.157 0.000 0.833 153 S HN 0.625 nan 8.310 nan 0.000 0.466 154 F N 3.829 123.605 119.950 -0.290 0.000 2.046 154 F HA -0.241 4.287 4.527 0.001 0.000 0.297 154 F C 2.372 178.114 175.800 -0.096 0.000 1.123 154 F CA 2.054 59.941 58.000 -0.188 0.000 1.199 154 F CB -0.392 38.523 39.000 -0.142 0.000 0.972 154 F HN 0.111 nan 8.300 nan 0.000 0.474 155 R N 0.615 121.095 120.500 -0.035 0.000 2.096 155 R HA -0.123 4.218 4.340 0.001 0.000 0.235 155 R C 1.933 178.100 176.300 -0.221 0.000 1.127 155 R CA 1.925 57.877 56.100 -0.246 0.000 0.968 155 R CB -0.905 29.008 30.300 -0.645 0.000 0.861 155 R HN 0.240 nan 8.270 nan 0.000 0.440 156 K N 0.770 121.063 120.400 -0.178 0.000 2.057 156 K HA -0.100 4.221 4.320 0.001 0.000 0.206 156 K C 2.062 178.520 176.600 -0.238 0.000 1.050 156 K CA 1.522 57.717 56.287 -0.153 0.000 0.935 156 K CB -0.143 32.293 32.500 -0.107 0.000 0.715 156 K HN 0.240 nan 8.250 nan 0.000 0.439 157 K N 0.441 120.620 120.400 -0.370 0.000 2.074 157 K HA -0.190 4.131 4.320 0.001 0.000 0.209 157 K C 0.961 177.133 176.600 -0.713 0.000 1.048 157 K CA 1.584 57.522 56.287 -0.581 0.000 0.926 157 K CB -0.067 31.941 32.500 -0.819 0.000 0.713 157 K HN 0.131 nan 8.250 nan 0.000 0.444 158 Y N 1.292 121.381 120.300 -0.352 0.000 2.537 158 Y HA 0.141 4.692 4.550 0.001 0.000 0.303 158 Y C -0.278 175.519 175.900 -0.173 0.000 1.176 158 Y CA 0.147 58.079 58.100 -0.280 0.000 1.273 158 Y CB -0.062 38.167 38.460 -0.385 0.000 1.110 158 Y HN 0.183 nan 8.280 nan 0.000 0.518 159 E N -0.276 119.873 120.200 -0.085 0.000 2.586 159 E HA -0.243 4.108 4.350 0.001 0.000 0.259 159 E C -0.652 175.944 176.600 -0.008 0.000 1.107 159 E CA 0.133 56.506 56.400 -0.046 0.000 0.754 159 E CB -1.734 27.948 29.700 -0.029 0.000 1.335 159 E HN 0.459 nan 8.360 nan 0.000 0.411 160 L N 0.500 121.716 121.223 -0.011 0.000 2.395 160 L HA 0.373 4.714 4.340 0.001 0.000 0.269 160 L C 1.298 178.215 176.870 0.079 0.000 1.133 160 L CA -0.307 54.558 54.840 0.043 0.000 0.812 160 L CB 0.657 42.719 42.059 0.005 0.000 1.125 160 L HN 0.039 nan 8.230 nan 0.000 0.452 161 R N 1.034 121.616 120.500 0.137 0.000 2.517 161 R HA 0.592 4.933 4.340 0.001 0.000 0.250 161 R C -0.050 176.376 176.300 0.210 0.000 1.213 161 R CA -0.743 55.433 56.100 0.127 0.000 1.146 161 R CB 0.441 30.797 30.300 0.092 0.000 1.279 161 R HN 0.731 nan 8.270 nan 0.000 0.597 162 A N 1.769 124.667 122.820 0.130 0.000 2.507 162 A HA 0.187 4.508 4.320 0.001 0.000 0.235 162 A C -2.055 175.552 177.584 0.039 0.000 1.070 162 A CA -0.921 51.182 52.037 0.110 0.000 0.768 162 A CB -0.556 18.451 19.000 0.012 0.000 1.011 162 A HN 0.341 nan 8.150 nan 0.000 0.502 163 P HA 0.067 nan 4.420 nan 0.000 0.265 163 P C 1.027 178.144 177.300 -0.305 0.000 1.187 163 P CA 0.339 63.144 63.100 -0.490 0.000 0.766 163 P CB 0.342 31.655 31.700 -0.644 0.000 0.820 164 V N 0.368 120.127 119.914 -0.258 0.000 3.052 164 V HA 0.406 4.527 4.120 0.001 0.000 0.254 164 V C 0.638 176.587 176.094 -0.242 0.000 1.100 164 V CA 1.240 63.461 62.300 -0.132 0.000 1.112 164 V CB -0.978 30.905 31.823 0.101 0.000 0.738 164 V HN 0.604 nan 8.190 nan 0.000 0.469 165 A N -1.460 121.085 122.820 -0.459 0.000 2.612 165 A HA 0.916 5.236 4.320 0.001 0.000 0.293 165 A C -0.295 177.073 177.584 -0.360 0.000 1.075 165 A CA -0.055 51.725 52.037 -0.428 0.000 0.680 165 A CB 1.237 19.818 19.000 -0.699 0.000 1.279 165 A HN 1.429 nan 8.150 nan 0.000 0.411 166 G N -1.207 107.491 108.800 -0.170 0.000 2.451 166 G HA2 0.757 4.718 3.960 0.001 0.000 0.292 166 G HA3 0.757 4.718 3.960 0.001 0.000 0.292 166 G C -0.866 174.179 174.900 0.242 0.000 1.427 166 G CA 0.569 45.691 45.100 0.038 0.000 0.792 166 G HN 1.684 nan 8.290 nan 0.000 0.498 167 T N -2.342 112.469 114.554 0.427 0.000 2.661 167 T HA 0.596 4.947 4.350 0.001 0.000 0.305 167 T C -1.879 173.070 174.700 0.415 0.000 1.441 167 T CA 0.298 62.658 62.100 0.435 0.000 0.999 167 T CB 1.196 70.252 68.868 0.313 0.000 1.650 167 T HN 1.890 nan 8.240 nan 0.000 0.489 168 C N 2.607 122.093 119.300 0.310 0.000 2.782 168 C HA 0.905 5.365 4.460 0.001 0.000 0.328 168 C C -1.834 173.312 174.990 0.261 0.000 1.145 168 C CA -0.651 58.474 59.018 0.178 0.000 1.358 168 C CB -0.128 27.592 27.740 -0.033 0.000 1.841 168 C HN 0.887 nan 8.230 nan 0.000 0.477 169 Y N 2.730 123.160 120.300 0.215 0.000 2.536 169 Y HA 0.806 5.357 4.550 0.001 0.000 0.347 169 Y C -0.563 175.457 175.900 0.200 0.000 1.000 169 Y CA -0.893 57.320 58.100 0.188 0.000 1.051 169 Y CB 0.980 39.557 38.460 0.194 0.000 1.259 169 Y HN 0.707 nan 8.280 nan 0.000 0.468 170 Q N 1.681 121.660 119.800 0.299 0.000 2.306 170 Q HA 0.866 5.207 4.340 0.001 0.000 0.265 170 Q C -1.342 174.869 176.000 0.351 0.000 1.022 170 Q CA -1.345 54.597 55.803 0.232 0.000 0.853 170 Q CB 2.445 31.264 28.738 0.134 0.000 1.327 170 Q HN 0.963 nan 8.270 nan 0.000 0.449 171 A N 1.714 124.757 122.820 0.372 0.000 2.549 171 A HA 0.608 4.929 4.320 0.001 0.000 0.297 171 A C -1.413 176.318 177.584 0.245 0.000 1.061 171 A CA -0.767 51.436 52.037 0.277 0.000 0.690 171 A CB 1.601 20.715 19.000 0.191 0.000 1.287 171 A HN 0.790 nan 8.150 nan 0.000 0.402 172 E N 0.397 120.696 120.200 0.165 0.000 2.378 172 E HA 0.517 4.868 4.350 0.001 0.000 0.265 172 E C -0.598 176.105 176.600 0.170 0.000 0.932 172 E CA -0.922 55.587 56.400 0.181 0.000 0.795 172 E CB 0.970 30.782 29.700 0.187 0.000 1.296 172 E HN 0.692 nan 8.360 nan 0.000 0.438 173 W N 2.572 123.882 121.300 0.017 0.000 2.364 173 W HA 0.023 4.684 4.660 0.001 0.000 0.343 173 W C -0.372 176.155 176.519 0.014 0.000 1.237 173 W CA 1.525 58.873 57.345 0.005 0.000 1.319 173 W CB 0.516 29.973 29.460 -0.005 0.000 1.179 173 W HN 0.725 nan 8.180 nan 0.000 0.578 174 D N 2.251 122.140 120.400 -0.853 0.000 2.643 174 D HA 0.038 4.678 4.640 0.001 0.000 0.283 174 D C 0.227 175.601 176.300 -1.543 0.000 1.242 174 D CA -0.210 53.260 54.000 -0.884 0.000 0.863 174 D CB 0.450 41.046 40.800 -0.340 0.000 1.382 174 D HN 0.394 nan 8.370 nan 0.000 0.444 175 D N -0.727 119.139 120.400 -0.890 0.000 2.392 175 D HA -0.170 4.471 4.640 0.001 0.000 0.228 175 D C 1.186 177.285 176.300 -0.335 0.000 1.003 175 D CA 0.482 54.130 54.000 -0.586 0.000 0.917 175 D CB -0.574 40.111 40.800 -0.191 0.000 0.890 175 D HN 0.428 nan 8.370 nan 0.000 0.532 176 Y N 0.954 121.011 120.300 -0.404 0.000 2.420 176 Y HA 0.023 4.574 4.550 0.001 0.000 0.292 176 Y C 1.979 177.743 175.900 -0.227 0.000 1.119 176 Y CA 0.424 58.373 58.100 -0.252 0.000 1.229 176 Y CB 0.004 38.338 38.460 -0.210 0.000 1.026 176 Y HN -0.104 nan 8.280 nan 0.000 0.554 177 V N 1.887 121.517 119.914 -0.474 0.000 2.252 177 V HA -0.275 3.846 4.120 0.001 0.000 0.249 177 V C -0.277 175.741 176.094 -0.126 0.000 1.056 177 V CA 2.519 64.624 62.300 -0.324 0.000 1.022 177 V CB -1.930 29.716 31.823 -0.295 0.000 0.641 177 V HN 0.290 nan 8.190 nan 0.000 0.445 178 P HA -0.144 nan 4.420 nan 0.000 0.216 178 P C 1.586 178.841 177.300 -0.076 0.000 1.150 178 P CA 1.271 64.387 63.100 0.026 0.000 0.843 178 P CB -0.084 31.654 31.700 0.064 0.000 0.787 179 K N -0.770 119.479 120.400 -0.253 0.000 2.097 179 K HA -0.087 4.234 4.320 0.001 0.000 0.206 179 K C 1.946 178.330 176.600 -0.359 0.000 1.049 179 K CA 0.937 57.051 56.287 -0.288 0.000 0.933 179 K CB -1.381 30.931 32.500 -0.313 0.000 0.717 179 K HN 0.161 nan 8.250 nan 0.000 0.442 180 L N 0.030 120.879 121.223 -0.623 0.000 2.093 180 L HA -0.104 4.236 4.340 0.001 0.000 0.208 180 L C 1.941 178.615 176.870 -0.328 0.000 1.085 180 L CA 1.581 56.131 54.840 -0.483 0.000 0.755 180 L CB -0.567 41.151 42.059 -0.568 0.000 0.904 180 L HN 0.078 nan 8.230 nan 0.000 0.435 181 Y N 0.588 120.767 120.300 -0.201 0.000 2.293 181 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 181 Y C 2.490 178.344 175.900 -0.077 0.000 1.137 181 Y CA 1.508 59.540 58.100 -0.114 0.000 1.202 181 Y CB -0.292 38.119 38.460 -0.082 0.000 0.990 181 Y HN 0.374 nan 8.280 nan 0.000 0.537 182 E N 0.160 120.381 120.200 0.035 0.000 2.106 182 E HA -0.293 4.058 4.350 0.001 0.000 0.192 182 E C 1.957 178.551 176.600 -0.010 0.000 0.984 182 E CA 1.254 57.663 56.400 0.015 0.000 0.806 182 E CB -0.571 29.129 29.700 0.000 0.000 0.750 182 E HN 0.597 nan 8.360 nan 0.000 0.458 183 Q N 1.141 120.913 119.800 -0.047 0.000 2.096 183 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 183 Q C 2.258 178.239 176.000 -0.033 0.000 0.982 183 Q CA 1.197 56.977 55.803 -0.039 0.000 0.850 183 Q CB -0.055 28.652 28.738 -0.052 0.000 0.901 183 Q HN 0.320 nan 8.270 nan 0.000 0.422 184 L N 0.673 121.860 121.223 -0.059 0.000 2.478 184 L HA -0.032 4.309 4.340 0.001 0.000 0.223 184 L C 2.415 179.291 176.870 0.010 0.000 1.140 184 L CA 0.736 55.554 54.840 -0.037 0.000 0.842 184 L CB -0.195 41.805 42.059 -0.099 0.000 0.953 184 L HN 0.277 nan 8.230 nan 0.000 0.452 185 S N -0.438 115.275 115.700 0.023 0.000 2.489 185 S HA 0.018 4.489 4.470 0.001 0.000 0.228 185 S C 1.394 176.010 174.600 0.026 0.000 0.995 185 S CA 0.186 58.408 58.200 0.038 0.000 0.934 185 S CB -0.704 62.522 63.200 0.044 0.000 0.771 185 S HN 0.315 nan 8.310 nan 0.000 0.522 186 G N 0.000 108.810 108.800 0.017 0.000 5.446 186 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 186 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 186 G CA 0.000 45.109 45.100 0.016 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925