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 1kzg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.184 176.300 -0.194 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 Q N 2.398 121.985 119.800 -0.356 0.000 2.361 2 Q HA 0.247 4.587 4.340 0.000 0.000 0.276 2 Q C -0.570 175.323 176.000 -0.177 0.000 1.022 2 Q CA 0.542 56.146 55.803 -0.332 0.000 0.898 2 Q CB 0.785 29.176 28.738 -0.579 0.000 1.246 2 Q HN 0.587 nan 8.270 nan 0.000 0.410 3 T N 2.674 117.219 114.554 -0.016 0.000 2.841 3 T HA 0.474 4.825 4.350 0.000 0.000 0.283 3 T C -0.296 174.483 174.700 0.132 0.000 1.000 3 T CA -0.625 61.521 62.100 0.077 0.000 0.977 3 T CB 0.879 69.784 68.868 0.061 0.000 0.979 3 T HN 0.311 nan 8.240 nan 0.000 0.446 4 I N 3.127 123.801 120.570 0.172 0.000 2.359 4 I HA 0.339 4.509 4.170 0.000 0.000 0.284 4 I C 0.333 176.531 176.117 0.135 0.000 1.018 4 I CA -0.788 60.599 61.300 0.145 0.000 1.173 4 I CB 1.140 39.231 38.000 0.152 0.000 1.326 4 I HN 0.557 nan 8.210 nan 0.000 0.462 5 K N 5.721 126.164 120.400 0.072 0.000 2.316 5 K HA 0.260 4.580 4.320 0.000 0.000 0.289 5 K C -0.808 175.774 176.600 -0.030 0.000 1.070 5 K CA -0.185 56.129 56.287 0.046 0.000 0.928 5 K CB 0.795 33.214 32.500 -0.135 0.000 1.039 5 K HN 0.696 nan 8.250 nan 0.000 0.480 6 C N 5.847 125.215 119.300 0.115 0.000 2.301 6 C HA 0.526 4.986 4.460 0.000 0.000 0.323 6 C C -0.760 174.305 174.990 0.125 0.000 1.265 6 C CA -0.538 58.524 59.018 0.073 0.000 1.503 6 C CB 0.006 27.860 27.740 0.189 0.000 2.195 6 C HN 0.612 nan 8.230 nan 0.000 0.477 7 V N 7.149 127.015 119.914 -0.079 0.000 2.398 7 V HA 0.432 4.552 4.120 0.000 0.000 0.286 7 V C -0.080 176.103 176.094 0.147 0.000 1.026 7 V CA -0.419 61.911 62.300 0.050 0.000 0.868 7 V CB 1.741 33.518 31.823 -0.076 0.000 0.982 7 V HN 0.695 nan 8.190 nan 0.000 0.443 8 V N 6.309 126.325 119.914 0.171 0.000 2.364 8 V HA 0.488 4.608 4.120 0.000 0.000 0.272 8 V C 0.119 176.232 176.094 0.032 0.000 1.036 8 V CA -0.342 62.011 62.300 0.088 0.000 0.880 8 V CB 1.322 33.174 31.823 0.048 0.000 0.991 8 V HN 0.741 nan 8.190 nan 0.000 0.460 9 V N 2.261 122.138 119.914 -0.062 0.000 3.103 9 V HA 1.164 5.285 4.120 0.000 0.000 0.318 9 V C 0.203 175.921 176.094 -0.628 0.000 1.114 9 V CA -0.106 61.993 62.300 -0.335 0.000 1.020 9 V CB 1.552 33.188 31.823 -0.313 0.000 1.085 9 V HN 1.381 nan 8.190 nan 0.000 0.446 10 G N 0.398 108.421 108.800 -1.296 0.000 2.347 10 G HA2 0.249 4.209 3.960 0.000 0.000 0.321 10 G HA3 0.249 4.209 3.960 0.000 0.000 0.321 10 G C -1.595 172.907 174.900 -0.663 0.000 1.412 10 G CA -0.636 43.765 45.100 -1.165 0.000 0.990 10 G HN 0.913 nan 8.290 nan 0.000 0.637 11 D N -0.107 120.281 120.400 -0.021 0.000 2.390 11 D HA 0.441 5.081 4.640 0.000 0.000 0.236 11 D C 1.356 177.715 176.300 0.097 0.000 1.189 11 D CA 1.232 55.384 54.000 0.254 0.000 0.887 11 D CB 0.640 41.617 40.800 0.296 0.000 1.198 11 D HN 0.767 nan 8.370 nan 0.000 0.444 12 G N -0.680 108.196 108.800 0.127 0.000 2.594 12 G HA2 0.371 4.331 3.960 0.000 0.000 0.243 12 G HA3 0.371 4.331 3.960 0.000 0.000 0.243 12 G C 0.669 175.611 174.900 0.071 0.000 1.229 12 G CA 0.235 45.383 45.100 0.080 0.000 0.843 12 G HN 0.870 nan 8.290 nan 0.000 0.578 13 A N -1.042 121.809 122.820 0.051 0.000 3.172 13 A HA -0.205 4.115 4.320 0.000 0.000 0.263 13 A C 1.670 179.280 177.584 0.043 0.000 1.215 13 A CA 2.132 54.198 52.037 0.048 0.000 1.065 13 A CB -2.225 16.810 19.000 0.058 0.000 1.148 13 A HN 2.198 nan 8.150 nan 0.000 0.904 14 V N -3.308 116.625 119.914 0.032 0.000 3.649 14 V HA 0.570 4.690 4.120 0.000 0.000 0.275 14 V C 1.676 177.761 176.094 -0.015 0.000 1.281 14 V CA 0.953 63.264 62.300 0.017 0.000 1.143 14 V CB -0.423 31.413 31.823 0.021 0.000 0.892 14 V HN 2.459 nan 8.190 nan 0.000 0.441 15 G N 1.053 109.850 108.800 -0.005 0.000 2.165 15 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 15 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 15 G C 0.564 175.447 174.900 -0.028 0.000 1.035 15 G CA 0.525 45.622 45.100 -0.005 0.000 0.744 15 G HN 0.512 nan 8.290 nan 0.000 0.501 16 K N -0.643 119.732 120.400 -0.041 0.000 2.002 16 K HA -0.089 4.231 4.320 0.000 0.000 0.209 16 K C 2.601 179.151 176.600 -0.082 0.000 1.048 16 K CA 1.881 58.131 56.287 -0.062 0.000 0.930 16 K CB -0.371 32.093 32.500 -0.059 0.000 0.714 16 K HN 0.352 nan 8.250 nan 0.000 0.438 17 T N 1.339 115.857 114.554 -0.060 0.000 2.652 17 T HA -0.210 4.140 4.350 0.000 0.000 0.267 17 T C 2.159 176.791 174.700 -0.113 0.000 1.039 17 T CA 1.264 63.315 62.100 -0.082 0.000 1.153 17 T CB -0.586 68.277 68.868 -0.009 0.000 0.863 17 T HN 0.316 nan 8.240 nan 0.000 0.428 18 C N 0.946 120.219 119.300 -0.046 0.000 2.401 18 C HA -0.047 4.413 4.460 0.000 0.000 0.276 18 C C 2.665 177.673 174.990 0.029 0.000 1.233 18 C CA 0.800 59.823 59.018 0.009 0.000 1.753 18 C CB -1.389 26.410 27.740 0.097 0.000 2.029 18 C HN 0.595 nan 8.230 nan 0.000 0.478 19 L N -0.362 120.861 121.223 -0.001 0.000 2.093 19 L HA -0.087 4.253 4.340 0.000 0.000 0.208 19 L C 2.331 179.200 176.870 -0.002 0.000 1.085 19 L CA 1.561 56.417 54.840 0.027 0.000 0.755 19 L CB -0.315 41.747 42.059 0.005 0.000 0.904 19 L HN 0.369 nan 8.230 nan 0.000 0.435 20 L N -0.495 120.611 121.223 -0.195 0.000 2.072 20 L HA -0.209 4.131 4.340 0.000 0.000 0.205 20 L C 2.561 179.193 176.870 -0.396 0.000 1.079 20 L CA 0.653 55.203 54.840 -0.482 0.000 0.752 20 L CB -0.436 40.875 42.059 -1.245 0.000 0.906 20 L HN 0.242 nan 8.230 nan 0.000 0.436 21 I N -0.502 119.908 120.570 -0.266 0.000 2.127 21 I HA -0.323 3.847 4.170 0.000 0.000 0.241 21 I C 2.795 178.878 176.117 -0.056 0.000 1.075 21 I CA 1.619 62.871 61.300 -0.081 0.000 1.334 21 I CB -1.265 36.690 38.000 -0.076 0.000 1.040 21 I HN 0.235 nan 8.210 nan 0.000 0.405 22 S N -0.266 115.437 115.700 0.005 0.000 2.383 22 S HA -0.249 4.221 4.470 0.000 0.000 0.229 22 S C 2.170 176.810 174.600 0.066 0.000 1.030 22 S CA 1.225 59.473 58.200 0.080 0.000 1.002 22 S CB -0.461 62.856 63.200 0.194 0.000 0.829 22 S HN 0.478 nan 8.310 nan 0.000 0.467 23 Y N 2.279 122.517 120.300 -0.103 0.000 2.263 23 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 23 Y C 2.620 178.414 175.900 -0.177 0.000 1.130 23 Y CA 2.004 60.002 58.100 -0.170 0.000 1.179 23 Y CB -0.816 37.402 38.460 -0.404 0.000 0.998 23 Y HN 0.466 nan 8.280 nan 0.000 0.532 24 T N -3.951 110.447 114.554 -0.260 0.000 3.014 24 T HA -0.058 4.292 4.350 0.000 0.000 0.263 24 T C 1.573 176.135 174.700 -0.231 0.000 1.078 24 T CA 1.167 63.074 62.100 -0.322 0.000 1.135 24 T CB -0.828 67.785 68.868 -0.424 0.000 0.895 24 T HN 0.416 nan 8.240 nan 0.000 0.480 25 T N -0.573 113.886 114.554 -0.158 0.000 3.069 25 T HA 0.191 4.542 4.350 0.000 0.000 0.252 25 T C 0.810 175.466 174.700 -0.074 0.000 1.053 25 T CA -0.123 61.913 62.100 -0.106 0.000 0.964 25 T CB -0.466 68.350 68.868 -0.086 0.000 1.005 25 T HN 0.377 nan 8.240 nan 0.000 0.532 26 N N 1.372 120.023 118.700 -0.082 0.000 2.681 26 N HA -0.180 4.560 4.740 0.000 0.000 0.250 26 N C -0.422 175.089 175.510 0.003 0.000 1.133 26 N CA 1.833 54.856 53.050 -0.044 0.000 0.732 26 N CB -1.139 37.313 38.487 -0.058 0.000 1.107 26 N HN 0.839 nan 8.380 nan 0.000 0.559 27 K N -1.323 119.088 120.400 0.018 0.000 2.542 27 K HA 0.526 4.846 4.320 0.000 0.000 0.259 27 K C -1.221 175.432 176.600 0.088 0.000 0.932 27 K CA -0.875 55.444 56.287 0.053 0.000 0.820 27 K CB 0.671 33.183 32.500 0.021 0.000 1.345 27 K HN -0.079 nan 8.250 nan 0.000 0.432 28 F N 3.347 123.288 119.950 -0.016 0.000 2.410 28 F HA 0.467 4.994 4.527 0.000 0.000 0.348 28 F C -1.986 173.804 175.800 -0.016 0.000 1.106 28 F CA -2.202 55.787 58.000 -0.018 0.000 1.163 28 F CB 1.061 40.052 39.000 -0.015 0.000 1.129 28 F HN 0.495 nan 8.300 nan 0.000 0.516 29 P HA 0.047 nan 4.420 nan 0.000 0.258 29 P C 0.033 177.054 177.300 -0.464 0.000 1.214 29 P CA 0.499 63.247 63.100 -0.586 0.000 0.872 29 P CB 0.544 31.852 31.700 -0.654 0.000 0.890 30 S N 3.380 119.007 115.700 -0.121 0.000 2.349 30 S HA -0.186 4.285 4.470 0.000 0.000 0.216 30 S C 1.552 176.173 174.600 0.034 0.000 1.033 30 S CA 1.529 59.748 58.200 0.032 0.000 1.021 30 S CB -0.348 62.884 63.200 0.054 0.000 0.968 30 S HN 0.649 nan 8.310 nan 0.000 0.426 31 E N -0.692 119.528 120.200 0.034 0.000 2.442 31 E HA 0.038 4.388 4.350 0.000 0.000 0.195 31 E C -0.177 176.507 176.600 0.139 0.000 1.030 31 E CA 0.288 56.731 56.400 0.072 0.000 0.869 31 E CB 0.128 29.865 29.700 0.062 0.000 0.857 31 E HN 0.555 nan 8.360 nan 0.000 0.505 32 Y N 0.581 120.839 120.300 -0.070 0.000 2.287 32 Y HA 0.267 4.817 4.550 0.000 0.000 0.321 32 Y C -1.542 174.286 175.900 -0.119 0.000 1.173 32 Y CA -1.307 56.751 58.100 -0.069 0.000 1.124 32 Y CB 1.497 39.928 38.460 -0.049 0.000 1.201 32 Y HN -0.197 nan 8.280 nan 0.000 0.421 33 V N 8.902 128.446 119.914 -0.617 0.000 2.405 33 V HA 0.284 4.404 4.120 0.000 0.000 0.264 33 V C -1.951 173.633 176.094 -0.850 0.000 1.048 33 V CA -1.457 60.480 62.300 -0.605 0.000 0.966 33 V CB 0.333 31.947 31.823 -0.348 0.000 1.015 33 V HN 0.658 nan 8.190 nan 0.000 0.477 34 P HA 0.108 nan 4.420 nan 0.000 0.267 34 P C 0.903 178.060 177.300 -0.239 0.000 1.200 34 P CA 0.235 63.089 63.100 -0.410 0.000 0.772 34 P CB 0.636 32.241 31.700 -0.158 0.000 0.855 35 T N 0.285 114.772 114.554 -0.112 0.000 3.010 35 T HA 0.068 4.419 4.350 0.000 0.000 0.252 35 T C 0.688 175.406 174.700 0.030 0.000 1.047 35 T CA 0.565 62.651 62.100 -0.024 0.000 1.140 35 T CB 0.177 69.065 68.868 0.033 0.000 0.885 35 T HN 0.103 nan 8.240 nan 0.000 0.464 36 V N 2.096 122.036 119.914 0.043 0.000 2.481 36 V HA 0.512 4.632 4.120 0.000 0.000 0.286 36 V C -0.959 175.198 176.094 0.106 0.000 1.042 36 V CA -0.834 61.506 62.300 0.067 0.000 0.928 36 V CB 1.289 33.134 31.823 0.037 0.000 0.986 36 V HN 0.355 nan 8.190 nan 0.000 0.462 37 F N 3.597 123.532 119.950 -0.025 0.000 2.771 37 F HA 0.473 5.000 4.527 0.000 0.000 0.365 37 F C -0.053 175.730 175.800 -0.028 0.000 1.169 37 F CA -0.752 57.222 58.000 -0.043 0.000 1.093 37 F CB 0.762 39.738 39.000 -0.041 0.000 1.363 37 F HN 0.493 nan 8.300 nan 0.000 0.496 38 D N 3.527 123.648 120.400 -0.466 0.000 2.357 38 D HA 0.062 4.702 4.640 0.000 0.000 0.242 38 D C -0.135 175.857 176.300 -0.514 0.000 1.153 38 D CA 0.067 53.861 54.000 -0.343 0.000 0.918 38 D CB 0.694 41.351 40.800 -0.238 0.000 1.181 38 D HN 0.424 nan 8.370 nan 0.000 0.435 39 N N 1.083 119.574 118.700 -0.348 0.000 2.294 39 N HA -0.130 4.610 4.740 0.000 0.000 0.263 39 N C -0.550 174.746 175.510 -0.356 0.000 1.281 39 N CA 0.695 53.439 53.050 -0.510 0.000 0.846 39 N CB -0.047 38.060 38.487 -0.635 0.000 1.061 39 N HN 0.383 nan 8.380 nan 0.000 0.478 40 Y N 0.372 120.420 120.300 -0.420 0.000 2.446 40 Y HA 0.533 5.083 4.550 0.000 0.000 0.345 40 Y C -0.884 174.950 175.900 -0.109 0.000 0.984 40 Y CA -1.253 56.693 58.100 -0.256 0.000 1.058 40 Y CB 1.436 39.779 38.460 -0.195 0.000 1.220 40 Y HN 0.577 nan 8.280 nan 0.000 0.455 41 A N 5.415 127.863 122.820 -0.620 0.000 2.267 41 A HA 0.675 4.996 4.320 0.000 0.000 0.315 41 A C -1.651 175.622 177.584 -0.519 0.000 1.297 41 A CA -0.581 51.214 52.037 -0.405 0.000 0.865 41 A CB 0.232 19.061 19.000 -0.284 0.000 1.165 41 A HN 0.507 nan 8.150 nan 0.000 0.513 42 V N 2.956 122.755 119.914 -0.190 0.000 2.370 42 V HA 0.303 4.423 4.120 0.000 0.000 0.283 42 V C 0.547 176.627 176.094 -0.024 0.000 1.023 42 V CA -0.301 61.946 62.300 -0.088 0.000 0.857 42 V CB 1.544 33.417 31.823 0.084 0.000 0.985 42 V HN 0.880 nan 8.190 nan 0.000 0.443 43 T N 5.649 120.179 114.554 -0.039 0.000 2.779 43 T HA 0.422 4.772 4.350 0.000 0.000 0.296 43 T C -0.059 174.665 174.700 0.040 0.000 0.938 43 T CA -0.049 62.056 62.100 0.008 0.000 1.119 43 T CB 0.675 69.538 68.868 -0.009 0.000 0.891 43 T HN 0.661 nan 8.240 nan 0.000 0.526 44 V N 2.090 122.054 119.914 0.084 0.000 2.864 44 V HA 0.704 4.824 4.120 0.000 0.000 0.314 44 V C -0.429 175.721 176.094 0.094 0.000 1.073 44 V CA -1.260 61.089 62.300 0.081 0.000 0.956 44 V CB 2.122 33.999 31.823 0.090 0.000 1.023 44 V HN 0.596 nan 8.190 nan 0.000 0.435 45 M N 4.012 123.648 119.600 0.060 0.000 2.066 45 M HA 0.541 5.021 4.480 0.000 0.000 0.340 45 M C -1.266 175.043 176.300 0.016 0.000 1.053 45 M CA -0.444 54.892 55.300 0.061 0.000 0.983 45 M CB 0.752 33.379 32.600 0.044 0.000 1.520 45 M HN 0.605 nan 8.290 nan 0.000 0.428 46 I N 2.286 122.854 120.570 -0.003 0.000 2.328 46 I HA 0.375 4.545 4.170 0.000 0.000 0.287 46 I C 1.141 177.245 176.117 -0.021 0.000 1.012 46 I CA -0.335 60.898 61.300 -0.113 0.000 1.195 46 I CB 0.994 38.724 38.000 -0.449 0.000 1.350 46 I HN 0.949 nan 8.210 nan 0.000 0.464 47 G N 4.706 113.497 108.800 -0.015 0.000 2.393 47 G HA2 0.021 3.981 3.960 0.000 0.000 0.299 47 G HA3 0.021 3.981 3.960 0.000 0.000 0.299 47 G C 1.104 176.025 174.900 0.035 0.000 0.990 47 G CA 0.768 45.874 45.100 0.009 0.000 1.118 47 G HN 1.647 nan 8.290 nan 0.000 0.513 48 G N -1.428 107.394 108.800 0.037 0.000 2.184 48 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 48 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 48 G C 0.184 175.124 174.900 0.066 0.000 0.975 48 G CA 1.036 46.162 45.100 0.044 0.000 0.642 48 G HN 0.995 nan 8.290 nan 0.000 0.536 49 E N 0.693 120.958 120.200 0.108 0.000 2.195 49 E HA 0.539 4.889 4.350 0.000 0.000 0.271 49 E C -2.728 174.005 176.600 0.222 0.000 0.923 49 E CA -2.317 54.176 56.400 0.155 0.000 0.790 49 E CB 1.924 31.757 29.700 0.222 0.000 1.155 49 E HN 0.144 nan 8.360 nan 0.000 0.402 50 P HA 0.305 nan 4.420 nan 0.000 0.286 50 P C -1.115 176.295 177.300 0.184 0.000 1.269 50 P CA -0.199 62.991 63.100 0.149 0.000 0.787 50 P CB 0.331 32.062 31.700 0.052 0.000 0.920 51 Y N -0.029 120.278 120.300 0.011 0.000 2.570 51 Y HA 0.466 5.016 4.550 0.000 0.000 0.345 51 Y C 0.510 176.419 175.900 0.015 0.000 1.014 51 Y CA -0.529 57.581 58.100 0.017 0.000 1.063 51 Y CB 1.797 40.273 38.460 0.027 0.000 1.272 51 Y HN 0.121 nan 8.280 nan 0.000 0.477 52 T N 3.862 118.513 114.554 0.161 0.000 2.743 52 T HA 0.325 4.675 4.350 0.000 0.000 0.292 52 T C -1.092 173.694 174.700 0.143 0.000 0.972 52 T CA -0.441 61.718 62.100 0.097 0.000 0.967 52 T CB 0.335 69.224 68.868 0.036 0.000 0.926 52 T HN 0.333 nan 8.240 nan 0.000 0.459 53 L N 4.496 125.800 121.223 0.135 0.000 2.261 53 L HA 0.622 4.962 4.340 0.000 0.000 0.289 53 L C 0.520 177.491 176.870 0.168 0.000 1.059 53 L CA -0.138 54.805 54.840 0.172 0.000 0.816 53 L CB 0.139 42.315 42.059 0.195 0.000 1.191 53 L HN 0.684 nan 8.230 nan 0.000 0.431 54 G N 6.761 115.692 108.800 0.217 0.000 2.350 54 G HA2 0.473 4.433 3.960 0.000 0.000 0.306 54 G HA3 0.473 4.433 3.960 0.000 0.000 0.306 54 G C -0.618 174.522 174.900 0.400 0.000 1.094 54 G CA -0.552 44.706 45.100 0.263 0.000 0.953 54 G HN 0.599 nan 8.290 nan 0.000 0.420 55 L N 2.263 123.654 121.223 0.280 0.000 2.292 55 L HA 0.517 4.858 4.340 0.000 0.000 0.284 55 L C -0.740 176.307 176.870 0.294 0.000 1.065 55 L CA -0.593 54.488 54.840 0.401 0.000 0.806 55 L CB 1.132 43.458 42.059 0.445 0.000 1.175 55 L HN 0.326 nan 8.230 nan 0.000 0.431 56 F N 0.958 121.074 119.950 0.276 0.000 2.518 56 F HA 0.341 4.869 4.527 0.000 0.000 0.323 56 F C 0.161 176.101 175.800 0.232 0.000 1.129 56 F CA -1.019 57.136 58.000 0.259 0.000 0.920 56 F CB 1.544 40.643 39.000 0.166 0.000 1.160 56 F HN 0.350 nan 8.300 nan 0.000 0.440 57 D N 0.436 121.090 120.400 0.423 0.000 2.294 57 D HA 0.386 5.026 4.640 0.000 0.000 0.250 57 D C 0.650 177.098 176.300 0.246 0.000 1.058 57 D CA -0.130 54.032 54.000 0.270 0.000 0.950 57 D CB 1.770 42.746 40.800 0.294 0.000 1.158 57 D HN 0.628 nan 8.370 nan 0.000 0.453 58 T N -1.275 113.377 114.554 0.164 0.000 3.058 58 T HA 0.458 4.808 4.350 0.000 0.000 0.278 58 T C 0.740 175.513 174.700 0.122 0.000 0.974 58 T CA 0.053 62.246 62.100 0.155 0.000 0.893 58 T CB -0.046 68.907 68.868 0.141 0.000 1.138 58 T HN 0.482 nan 8.240 nan 0.000 0.529 59 A N 0.911 123.792 122.820 0.101 0.000 2.598 59 A HA 0.441 4.761 4.320 0.000 0.000 0.239 59 A C 1.798 179.454 177.584 0.118 0.000 1.032 59 A CA 0.820 52.911 52.037 0.091 0.000 0.760 59 A CB -1.170 17.877 19.000 0.078 0.000 0.946 59 A HN 1.731 nan 8.150 nan 0.000 0.512 60 G N 1.432 110.310 108.800 0.130 0.000 2.195 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 60 G C 0.604 175.657 174.900 0.255 0.000 0.984 60 G CA 0.817 46.019 45.100 0.169 0.000 0.633 60 G HN 0.856 nan 8.290 nan 0.000 0.525 61 Q N -0.348 119.594 119.800 0.236 0.000 2.281 61 Q HA 0.280 4.620 4.340 0.000 0.000 0.215 61 Q C 1.885 178.040 176.000 0.258 0.000 0.867 61 Q CA 0.513 56.503 55.803 0.312 0.000 0.940 61 Q CB 0.211 29.083 28.738 0.223 0.000 1.111 61 Q HN 0.540 nan 8.270 nan 0.000 0.513 62 E N 1.298 121.627 120.200 0.215 0.000 2.208 62 E HA -0.217 4.133 4.350 0.000 0.000 0.202 62 E C 0.790 177.432 176.600 0.070 0.000 1.014 62 E CA 1.439 58.005 56.400 0.277 0.000 0.819 62 E CB 0.006 29.873 29.700 0.279 0.000 0.735 62 E HN 0.300 nan 8.360 nan 0.000 0.469 63 D N -1.177 119.084 120.400 -0.231 0.000 2.350 63 D HA -0.013 4.627 4.640 0.000 0.000 0.213 63 D C -0.416 175.444 176.300 -0.733 0.000 1.031 63 D CA 0.299 53.973 54.000 -0.543 0.000 0.861 63 D CB 0.197 40.544 40.800 -0.756 0.000 0.926 63 D HN 0.295 nan 8.370 nan 0.000 0.520 64 Y N 1.598 121.931 120.300 0.055 0.000 2.587 64 Y HA 0.137 4.687 4.550 0.000 0.000 0.328 64 Y C 1.011 176.921 175.900 0.017 0.000 0.980 64 Y CA -1.163 56.954 58.100 0.029 0.000 1.272 64 Y CB 0.755 39.231 38.460 0.028 0.000 1.094 64 Y HN -0.220 nan 8.280 nan 0.000 0.503 65 D N 0.268 120.707 120.400 0.065 0.000 2.384 65 D HA -0.149 4.491 4.640 0.000 0.000 0.222 65 D C 1.409 177.736 176.300 0.045 0.000 0.976 65 D CA 1.007 55.028 54.000 0.035 0.000 0.915 65 D CB 0.281 41.081 40.800 -0.001 0.000 0.896 65 D HN 0.324 nan 8.370 nan 0.000 0.523 66 R N -0.494 120.049 120.500 0.072 0.000 2.195 66 R HA 0.296 4.636 4.340 0.000 0.000 0.197 66 R C 2.298 178.609 176.300 0.018 0.000 0.990 66 R CA 0.057 56.185 56.100 0.046 0.000 1.048 66 R CB -0.033 30.300 30.300 0.055 0.000 0.997 66 R HN 0.293 nan 8.270 nan 0.000 0.502 67 L N 0.005 121.259 121.223 0.052 0.000 2.127 67 L HA 0.086 4.426 4.340 0.000 0.000 0.203 67 L C 2.730 179.585 176.870 -0.026 0.000 1.080 67 L CA 0.650 55.503 54.840 0.021 0.000 0.768 67 L CB -0.436 41.649 42.059 0.045 0.000 0.924 67 L HN 0.059 nan 8.230 nan 0.000 0.444 68 R N 0.891 121.389 120.500 -0.003 0.000 2.112 68 R HA -0.201 4.139 4.340 0.000 0.000 0.242 68 R C -0.539 175.480 176.300 -0.468 0.000 1.137 68 R CA 2.183 58.236 56.100 -0.079 0.000 0.944 68 R CB -1.253 29.074 30.300 0.044 0.000 0.857 68 R HN 0.244 nan 8.270 nan 0.000 0.435 69 P HA -0.055 nan 4.420 nan 0.000 0.226 69 P C 0.854 177.783 177.300 -0.619 0.000 1.153 69 P CA 0.885 63.309 63.100 -1.126 0.000 0.777 69 P CB -0.057 31.176 31.700 -0.778 0.000 0.794 70 L N -1.397 119.647 121.223 -0.299 0.000 2.349 70 L HA -0.133 4.207 4.340 0.000 0.000 0.220 70 L C 1.930 178.750 176.870 -0.084 0.000 1.130 70 L CA 1.186 55.951 54.840 -0.125 0.000 0.791 70 L CB -0.799 41.227 42.059 -0.057 0.000 0.918 70 L HN 0.004 nan 8.230 nan 0.000 0.444 71 S N -1.859 113.764 115.700 -0.128 0.000 2.501 71 S HA 0.025 4.495 4.470 0.000 0.000 0.220 71 S C 1.759 176.447 174.600 0.145 0.000 0.997 71 S CA 0.044 58.253 58.200 0.016 0.000 0.919 71 S CB -0.030 63.233 63.200 0.104 0.000 0.778 71 S HN 0.421 nan 8.310 nan 0.000 0.523 72 Y N 1.718 122.039 120.300 0.036 0.000 2.181 72 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 72 Y C -1.423 174.504 175.900 0.044 0.000 1.146 72 Y CA -0.475 57.698 58.100 0.122 0.000 1.164 72 Y CB -1.826 36.732 38.460 0.164 0.000 0.982 72 Y HN 0.157 nan 8.280 nan 0.000 0.515 73 P HA -0.107 nan 4.420 nan 0.000 0.263 73 P C -0.321 176.981 177.300 0.004 0.000 1.175 73 P CA 1.252 64.407 63.100 0.092 0.000 0.761 73 P CB 0.250 31.990 31.700 0.067 0.000 0.794 74 Q N -1.405 118.395 119.800 0.001 0.000 2.465 74 Q HA -0.154 4.186 4.340 0.000 0.000 0.248 74 Q C -0.284 175.653 176.000 -0.105 0.000 0.819 74 Q CA 1.127 56.908 55.803 -0.038 0.000 1.219 74 Q CB -3.247 25.467 28.738 -0.040 0.000 1.472 74 Q HN 0.452 nan 8.270 nan 0.000 0.630 75 T N 1.795 116.256 114.554 -0.153 0.000 2.851 75 T HA 0.163 4.513 4.350 0.000 0.000 0.298 75 T C 1.038 175.603 174.700 -0.225 0.000 0.977 75 T CA -0.163 61.740 62.100 -0.328 0.000 1.126 75 T CB 0.666 69.099 68.868 -0.725 0.000 0.916 75 T HN 0.038 nan 8.240 nan 0.000 0.529 76 D N 1.260 121.546 120.400 -0.190 0.000 2.355 76 D HA 0.167 4.807 4.640 0.000 0.000 0.206 76 D C 0.349 176.598 176.300 -0.084 0.000 1.010 76 D CA 0.523 54.474 54.000 -0.083 0.000 0.875 76 D CB 0.734 41.522 40.800 -0.020 0.000 0.966 76 D HN 0.296 nan 8.370 nan 0.000 0.512 77 V N 0.426 120.233 119.914 -0.178 0.000 2.950 77 V HA 0.332 4.452 4.120 0.000 0.000 0.295 77 V C -1.956 174.024 176.094 -0.190 0.000 1.297 77 V CA -0.776 61.469 62.300 -0.092 0.000 0.962 77 V CB 1.786 33.598 31.823 -0.018 0.000 1.081 77 V HN -0.179 nan 8.190 nan 0.000 0.432 78 F N 5.738 125.721 119.950 0.056 0.000 2.450 78 F HA 0.672 5.199 4.527 0.000 0.000 0.332 78 F C 0.100 175.932 175.800 0.054 0.000 1.093 78 F CA -0.691 57.331 58.000 0.036 0.000 1.003 78 F CB 1.971 40.979 39.000 0.013 0.000 1.151 78 F HN 0.265 nan 8.300 nan 0.000 0.474 79 L N 4.411 125.754 121.223 0.201 0.000 2.295 79 L HA 0.440 4.780 4.340 0.000 0.000 0.281 79 L C -0.952 175.965 176.870 0.077 0.000 1.018 79 L CA -0.829 54.052 54.840 0.068 0.000 0.841 79 L CB 1.293 43.302 42.059 -0.083 0.000 1.218 79 L HN 0.289 nan 8.230 nan 0.000 0.424 80 V N 2.736 122.731 119.914 0.134 0.000 2.353 80 V HA 0.209 4.329 4.120 0.000 0.000 0.264 80 V C 0.144 176.294 176.094 0.094 0.000 1.049 80 V CA -0.368 61.975 62.300 0.072 0.000 0.896 80 V CB 0.923 32.827 31.823 0.136 0.000 1.025 80 V HN 0.799 nan 8.190 nan 0.000 0.475 81 C N 6.243 125.529 119.300 -0.024 0.000 2.366 81 C HA 0.889 5.349 4.460 0.000 0.000 0.345 81 C C -0.185 174.871 174.990 0.110 0.000 1.209 81 C CA -0.902 58.107 59.018 -0.015 0.000 2.050 81 C CB 0.338 28.010 27.740 -0.114 0.000 2.359 81 C HN 0.858 nan 8.230 nan 0.000 0.527 82 F N 0.013 120.012 119.950 0.082 0.000 2.631 82 F HA 0.682 5.209 4.527 0.000 0.000 0.308 82 F C -0.451 175.420 175.800 0.118 0.000 1.097 82 F CA -0.781 57.302 58.000 0.139 0.000 0.952 82 F CB 0.964 40.129 39.000 0.275 0.000 1.307 82 F HN 0.457 nan 8.300 nan 0.000 0.450 83 S N 1.718 117.483 115.700 0.108 0.000 2.513 83 S HA 0.354 4.824 4.470 0.000 0.000 0.276 83 S C 1.000 175.676 174.600 0.127 0.000 1.254 83 S CA -0.154 58.037 58.200 -0.014 0.000 1.053 83 S CB 1.189 64.419 63.200 0.050 0.000 0.958 83 S HN 1.571 nan 8.310 nan 0.000 0.491 84 V N 3.759 123.661 119.914 -0.020 0.000 3.330 84 V HA 0.024 4.144 4.120 0.000 0.000 0.273 84 V C 1.087 177.231 176.094 0.084 0.000 1.179 84 V CA 1.608 63.983 62.300 0.125 0.000 1.174 84 V CB -0.998 30.852 31.823 0.045 0.000 0.794 84 V HN 0.973 nan 8.190 nan 0.000 0.527 85 V N -2.555 117.400 119.914 0.068 0.000 3.085 85 V HA 0.574 4.694 4.120 0.000 0.000 0.345 85 V C 0.443 176.579 176.094 0.070 0.000 1.397 85 V CA 0.506 62.834 62.300 0.048 0.000 1.165 85 V CB -0.157 31.679 31.823 0.022 0.000 1.153 85 V HN 0.421 nan 8.190 nan 0.000 0.495 86 S N 1.087 116.860 115.700 0.123 0.000 2.524 86 S HA 0.565 5.035 4.470 0.000 0.000 0.227 86 S C -1.917 172.793 174.600 0.184 0.000 1.304 86 S CA -0.811 57.472 58.200 0.138 0.000 1.185 86 S CB 1.750 65.041 63.200 0.151 0.000 1.104 86 S HN 0.247 nan 8.310 nan 0.000 0.475 87 P HA -0.126 nan 4.420 nan 0.000 0.218 87 P C 1.640 179.050 177.300 0.183 0.000 1.148 87 P CA 1.203 64.389 63.100 0.143 0.000 0.822 87 P CB 0.092 31.841 31.700 0.080 0.000 0.784 88 S N -0.869 114.916 115.700 0.142 0.000 2.387 88 S HA -0.127 4.343 4.470 0.000 0.000 0.226 88 S C 2.089 176.784 174.600 0.160 0.000 1.026 88 S CA 1.394 59.667 58.200 0.121 0.000 0.972 88 S CB -1.568 61.685 63.200 0.089 0.000 0.814 88 S HN 0.247 nan 8.310 nan 0.000 0.477 89 S N 0.987 116.821 115.700 0.224 0.000 2.402 89 S HA -0.033 4.437 4.470 0.000 0.000 0.229 89 S C 1.578 176.378 174.600 0.332 0.000 1.021 89 S CA 0.700 59.076 58.200 0.294 0.000 0.974 89 S CB -0.937 62.453 63.200 0.317 0.000 0.800 89 S HN 0.482 nan 8.310 nan 0.000 0.484 90 F N 2.820 122.825 119.950 0.091 0.000 2.146 90 F HA 0.109 4.636 4.527 0.000 0.000 0.298 90 F C 2.400 178.117 175.800 -0.138 0.000 1.096 90 F CA 1.581 59.455 58.000 -0.210 0.000 1.275 90 F CB -0.589 38.201 39.000 -0.351 0.000 1.008 90 F HN 0.204 nan 8.300 nan 0.000 0.480 91 E N 0.565 120.740 120.200 -0.042 0.000 2.110 91 E HA -0.193 4.158 4.350 0.000 0.000 0.193 91 E C 1.850 178.367 176.600 -0.138 0.000 0.988 91 E CA 1.402 57.720 56.400 -0.137 0.000 0.804 91 E CB -0.529 29.157 29.700 -0.024 0.000 0.745 91 E HN 0.288 nan 8.360 nan 0.000 0.458 92 N N -0.366 118.317 118.700 -0.028 0.000 2.459 92 N HA -0.085 4.655 4.740 0.000 0.000 0.181 92 N C 1.581 177.099 175.510 0.012 0.000 1.046 92 N CA 0.628 53.659 53.050 -0.031 0.000 0.904 92 N CB 0.083 38.620 38.487 0.083 0.000 0.964 92 N HN 0.078 nan 8.380 nan 0.000 0.444 93 V N 2.067 122.011 119.914 0.051 0.000 2.261 93 V HA -0.245 3.875 4.120 0.000 0.000 0.246 93 V C 2.458 178.505 176.094 -0.080 0.000 1.047 93 V CA 1.938 64.284 62.300 0.077 0.000 1.015 93 V CB -0.376 31.398 31.823 -0.083 0.000 0.642 93 V HN 0.468 nan 8.190 nan 0.000 0.446 94 K N -0.179 120.096 120.400 -0.210 0.000 2.243 94 K HA -0.124 4.196 4.320 0.000 0.000 0.201 94 K C 1.870 178.370 176.600 -0.166 0.000 1.051 94 K CA 1.499 57.674 56.287 -0.187 0.000 0.970 94 K CB -0.083 32.281 32.500 -0.227 0.000 0.755 94 K HN 0.316 nan 8.250 nan 0.000 0.465 95 E N 0.905 120.997 120.200 -0.180 0.000 2.230 95 E HA -0.005 4.345 4.350 0.000 0.000 0.192 95 E C 1.516 177.976 176.600 -0.234 0.000 0.987 95 E CA 0.914 57.206 56.400 -0.180 0.000 0.841 95 E CB 0.397 30.000 29.700 -0.162 0.000 0.783 95 E HN 0.403 nan 8.360 nan 0.000 0.481 96 K N -2.029 118.176 120.400 -0.326 0.000 2.625 96 K HA 0.048 4.368 4.320 0.000 0.000 0.202 96 K C 1.649 177.945 176.600 -0.506 0.000 1.412 96 K CA 0.133 56.112 56.287 -0.513 0.000 0.989 96 K CB -0.499 31.505 32.500 -0.827 0.000 1.682 96 K HN 0.019 nan 8.250 nan 0.000 0.496 97 W N 1.585 122.817 121.300 -0.113 0.000 2.353 97 W HA -0.158 4.502 4.660 0.000 0.000 0.319 97 W C 2.040 178.385 176.519 -0.291 0.000 1.207 97 W CA 0.638 57.885 57.345 -0.164 0.000 1.291 97 W CB -0.591 28.789 29.460 -0.133 0.000 1.159 97 W HN -0.126 nan 8.180 nan 0.000 0.478 98 V N 1.063 120.904 119.914 -0.122 0.000 2.343 98 V HA -0.239 3.882 4.120 0.000 0.000 0.247 98 V C -0.529 175.406 176.094 -0.264 0.000 1.051 98 V CA 1.952 64.031 62.300 -0.369 0.000 1.036 98 V CB -2.164 29.452 31.823 -0.345 0.000 0.654 98 V HN -0.001 nan 8.190 nan 0.000 0.451 99 P HA -0.201 nan 4.420 nan 0.000 0.215 99 P C 1.719 178.985 177.300 -0.058 0.000 1.157 99 P CA 1.770 64.804 63.100 -0.110 0.000 0.868 99 P CB 0.059 31.688 31.700 -0.119 0.000 0.788 100 E N 0.080 120.251 120.200 -0.047 0.000 2.031 100 E HA -0.202 4.148 4.350 0.000 0.000 0.193 100 E C 1.797 178.465 176.600 0.112 0.000 0.994 100 E CA 1.605 58.069 56.400 0.107 0.000 0.800 100 E CB -0.564 29.207 29.700 0.117 0.000 0.752 100 E HN 0.167 nan 8.360 nan 0.000 0.447 101 I N -0.753 119.672 120.570 -0.242 0.000 2.676 101 I HA -0.071 4.099 4.170 0.000 0.000 0.259 101 I C 2.114 178.040 176.117 -0.318 0.000 1.194 101 I CA 1.209 62.138 61.300 -0.618 0.000 1.473 101 I CB -0.734 36.408 38.000 -1.429 0.000 1.096 101 I HN -0.075 nan 8.210 nan 0.000 0.443 102 T N 0.028 114.458 114.554 -0.206 0.000 2.777 102 T HA -0.192 4.158 4.350 0.000 0.000 0.266 102 T C 1.825 176.532 174.700 0.012 0.000 1.040 102 T CA 2.134 64.189 62.100 -0.076 0.000 1.141 102 T CB -0.507 68.325 68.868 -0.061 0.000 0.868 102 T HN 0.632 nan 8.240 nan 0.000 0.444 103 H N 0.841 119.883 119.070 -0.047 0.000 2.299 103 H HA -0.055 4.501 4.556 0.000 0.000 0.302 103 H C 2.236 177.517 175.328 -0.077 0.000 1.078 103 H CA 1.812 57.818 56.048 -0.070 0.000 1.323 103 H CB -0.326 29.370 29.762 -0.110 0.000 1.381 103 H HN 0.442 nan 8.280 nan 0.000 0.498 104 H N -1.422 117.582 119.070 -0.111 0.000 2.395 104 H HA 0.069 4.625 4.556 0.000 0.000 0.299 104 H C 0.372 175.690 175.328 -0.018 0.000 1.070 104 H CA 1.319 57.326 56.048 -0.069 0.000 1.356 104 H CB 0.054 29.949 29.762 0.222 0.000 1.401 104 H HN 0.292 nan 8.280 nan 0.000 0.524 105 C N 1.776 121.147 119.300 0.118 0.000 3.335 105 C HA 0.214 4.674 4.460 0.000 0.000 0.217 105 C C -1.365 173.684 174.990 0.099 0.000 1.330 105 C CA -1.236 57.868 59.018 0.143 0.000 1.470 105 C CB 0.923 28.852 27.740 0.315 0.000 1.806 105 C HN 0.252 nan 8.230 nan 0.000 0.468 106 P HA -0.147 nan 4.420 nan 0.000 0.216 106 P C 1.240 178.587 177.300 0.077 0.000 1.153 106 P CA 1.587 64.716 63.100 0.049 0.000 0.858 106 P CB 0.167 31.878 31.700 0.017 0.000 0.789 107 K N -1.838 118.607 120.400 0.076 0.000 2.444 107 K HA 0.106 4.426 4.320 0.000 0.000 0.193 107 K C 0.180 176.839 176.600 0.099 0.000 1.024 107 K CA 0.352 56.684 56.287 0.075 0.000 1.077 107 K CB -0.140 32.392 32.500 0.054 0.000 0.833 107 K HN 0.089 nan 8.250 nan 0.000 0.517 108 T N 4.568 119.210 114.554 0.146 0.000 2.749 108 T HA 0.147 4.497 4.350 0.000 0.000 0.295 108 T C -2.305 172.548 174.700 0.255 0.000 0.936 108 T CA -1.431 60.782 62.100 0.189 0.000 1.060 108 T CB 1.073 70.103 68.868 0.271 0.000 0.904 108 T HN 0.061 nan 8.240 nan 0.000 0.500 109 P HA 0.346 nan 4.420 nan 0.000 0.272 109 P C -0.926 176.529 177.300 0.258 0.000 1.223 109 P CA -0.427 62.755 63.100 0.136 0.000 0.784 109 P CB 0.508 32.227 31.700 0.032 0.000 0.923 110 F N -0.155 119.855 119.950 0.099 0.000 2.631 110 F HA 0.671 5.198 4.527 0.000 0.000 0.308 110 F C -1.832 174.005 175.800 0.062 0.000 1.097 110 F CA -1.406 56.665 58.000 0.118 0.000 0.952 110 F CB 0.977 40.056 39.000 0.131 0.000 1.307 110 F HN 0.049 nan 8.300 nan 0.000 0.450 111 L N 2.636 123.930 121.223 0.119 0.000 2.330 111 L HA 0.591 4.931 4.340 0.000 0.000 0.271 111 L C -1.145 175.850 176.870 0.208 0.000 1.013 111 L CA -1.320 53.523 54.840 0.006 0.000 0.816 111 L CB 1.964 43.988 42.059 -0.059 0.000 1.287 111 L HN 0.682 nan 8.230 nan 0.000 0.435 112 L N 2.248 123.593 121.223 0.203 0.000 2.264 112 L HA 0.483 4.823 4.340 0.000 0.000 0.289 112 L C -0.696 176.314 176.870 0.233 0.000 1.044 112 L CA -0.108 54.965 54.840 0.389 0.000 0.807 112 L CB 1.522 43.917 42.059 0.560 0.000 1.192 112 L HN 0.209 nan 8.230 nan 0.000 0.425 113 V N 4.585 124.591 119.914 0.153 0.000 2.407 113 V HA 0.620 4.740 4.120 0.000 0.000 0.291 113 V C 0.541 176.448 176.094 -0.312 0.000 1.018 113 V CA -0.637 61.580 62.300 -0.139 0.000 0.842 113 V CB 1.302 33.004 31.823 -0.202 0.000 0.996 113 V HN 0.845 nan 8.190 nan 0.000 0.426 114 G N 2.882 111.413 108.800 -0.448 0.000 2.338 114 G HA2 0.606 4.566 3.960 0.000 0.000 0.298 114 G HA3 0.606 4.566 3.960 0.000 0.000 0.298 114 G C 0.065 174.671 174.900 -0.489 0.000 1.140 114 G CA 0.022 44.624 45.100 -0.830 0.000 0.860 114 G HN 0.780 nan 8.290 nan 0.000 0.470 115 T N -0.653 113.625 114.554 -0.460 0.000 2.927 115 T HA 0.500 4.850 4.350 0.000 0.000 0.286 115 T C 0.284 174.883 174.700 -0.167 0.000 1.040 115 T CA -0.487 61.464 62.100 -0.248 0.000 1.010 115 T CB 1.483 70.237 68.868 -0.191 0.000 1.177 115 T HN 0.676 nan 8.240 nan 0.000 0.546 116 Q N -0.077 119.651 119.800 -0.119 0.000 2.475 116 Q HA -0.175 4.165 4.340 0.000 0.000 0.280 116 Q C 1.131 177.083 176.000 -0.080 0.000 1.234 116 Q CA 0.711 56.460 55.803 -0.090 0.000 0.873 116 Q CB -1.922 26.779 28.738 -0.062 0.000 1.256 116 Q HN 0.842 nan 8.270 nan 0.000 0.475 117 I N -2.173 118.345 120.570 -0.087 0.000 2.700 117 I HA -0.197 3.973 4.170 0.000 0.000 0.261 117 I C 1.807 177.891 176.117 -0.055 0.000 1.219 117 I CA 1.741 63.004 61.300 -0.062 0.000 1.463 117 I CB -0.417 37.547 38.000 -0.059 0.000 1.092 117 I HN 0.225 nan 8.210 nan 0.000 0.452 118 D N 1.854 122.211 120.400 -0.072 0.000 2.310 118 D HA -0.157 4.483 4.640 0.000 0.000 0.212 118 D C 1.986 178.251 176.300 -0.057 0.000 0.965 118 D CA 0.941 54.898 54.000 -0.071 0.000 0.879 118 D CB -0.153 40.585 40.800 -0.103 0.000 0.921 118 D HN 0.511 nan 8.370 nan 0.000 0.510 119 L N 0.060 121.253 121.223 -0.051 0.000 2.307 119 L HA 0.083 4.423 4.340 0.000 0.000 0.211 119 L C 2.861 179.717 176.870 -0.023 0.000 1.099 119 L CA -0.061 54.758 54.840 -0.035 0.000 0.816 119 L CB -0.295 41.747 42.059 -0.028 0.000 0.952 119 L HN -0.065 nan 8.230 nan 0.000 0.455 120 R N 0.938 121.424 120.500 -0.023 0.000 2.140 120 R HA -0.219 4.121 4.340 0.000 0.000 0.250 120 R C -0.150 176.141 176.300 -0.014 0.000 1.150 120 R CA 1.904 57.995 56.100 -0.015 0.000 0.966 120 R CB -0.077 30.215 30.300 -0.014 0.000 0.869 120 R HN 0.240 nan 8.270 nan 0.000 0.445 121 D N 0.427 120.817 120.400 -0.018 0.000 2.772 121 D HA 0.150 4.791 4.640 0.000 0.000 0.273 121 D C -1.506 174.784 176.300 -0.016 0.000 1.233 121 D CA -0.054 53.937 54.000 -0.015 0.000 0.984 121 D CB 0.814 41.604 40.800 -0.015 0.000 1.000 121 D HN 0.168 nan 8.370 nan 0.000 0.514 122 D N -0.025 120.367 120.400 -0.013 0.000 2.736 122 D HA 0.260 4.901 4.640 0.000 0.000 0.243 122 D C -1.973 174.323 176.300 -0.007 0.000 1.304 122 D CA -2.128 51.865 54.000 -0.012 0.000 0.934 122 D CB 2.194 42.985 40.800 -0.015 0.000 1.382 122 D HN -0.132 nan 8.370 nan 0.000 0.571 123 P HA -0.210 nan 4.420 nan 0.000 0.214 123 P C 1.220 178.519 177.300 -0.001 0.000 1.172 123 P CA 1.412 64.510 63.100 -0.003 0.000 0.925 123 P CB 0.231 31.930 31.700 -0.003 0.000 0.793 124 S N -1.069 114.631 115.700 -0.000 0.000 2.372 124 S HA -0.202 4.268 4.470 0.000 0.000 0.227 124 S C 1.961 176.563 174.600 0.004 0.000 1.044 124 S CA 2.179 60.381 58.200 0.003 0.000 1.050 124 S CB -1.588 61.614 63.200 0.003 0.000 0.901 124 S HN 0.326 nan 8.310 nan 0.000 0.447 125 T N 2.885 117.440 114.554 0.002 0.000 2.701 125 T HA -0.005 4.345 4.350 0.000 0.000 0.263 125 T C 1.814 176.516 174.700 0.004 0.000 1.040 125 T CA 1.103 63.205 62.100 0.004 0.000 1.147 125 T CB -0.379 68.489 68.868 0.000 0.000 0.865 125 T HN 0.202 nan 8.240 nan 0.000 0.426 126 I N 1.647 122.217 120.570 0.000 0.000 2.113 126 I HA -0.215 3.955 4.170 0.000 0.000 0.242 126 I C 2.568 178.686 176.117 0.002 0.000 1.064 126 I CA 1.599 62.899 61.300 -0.001 0.000 1.320 126 I CB -1.325 36.673 38.000 -0.003 0.000 1.028 126 I HN 0.445 nan 8.210 nan 0.000 0.406 127 E N 1.390 121.592 120.200 0.002 0.000 2.033 127 E HA -0.307 4.043 4.350 0.000 0.000 0.199 127 E C 2.334 178.937 176.600 0.006 0.000 1.011 127 E CA 2.046 58.448 56.400 0.003 0.000 0.815 127 E CB -0.123 29.579 29.700 0.004 0.000 0.755 127 E HN 0.421 nan 8.360 nan 0.000 0.451 128 K N 0.459 120.864 120.400 0.008 0.000 2.044 128 K HA -0.193 4.127 4.320 0.000 0.000 0.210 128 K C 2.361 178.968 176.600 0.012 0.000 1.049 128 K CA 1.591 57.885 56.287 0.011 0.000 0.927 128 K CB -0.250 32.257 32.500 0.013 0.000 0.713 128 K HN 0.219 nan 8.250 nan 0.000 0.443 129 L N 0.601 121.830 121.223 0.011 0.000 2.083 129 L HA -0.174 4.166 4.340 0.000 0.000 0.209 129 L C 2.710 179.585 176.870 0.009 0.000 1.083 129 L CA 1.188 56.035 54.840 0.012 0.000 0.752 129 L CB -0.594 41.471 42.059 0.010 0.000 0.899 129 L HN 0.345 nan 8.230 nan 0.000 0.433 130 A N 0.193 123.017 122.820 0.006 0.000 1.940 130 A HA -0.241 4.080 4.320 0.000 0.000 0.219 130 A C 2.190 179.777 177.584 0.006 0.000 1.176 130 A CA 1.666 53.705 52.037 0.004 0.000 0.631 130 A CB -0.418 18.583 19.000 0.003 0.000 0.814 130 A HN 0.349 nan 8.150 nan 0.000 0.446 131 K N -0.250 120.154 120.400 0.007 0.000 2.520 131 K HA -0.065 4.255 4.320 0.000 0.000 0.197 131 K C 0.091 176.697 176.600 0.009 0.000 1.043 131 K CA 0.937 57.229 56.287 0.008 0.000 0.944 131 K CB -0.099 32.406 32.500 0.009 0.000 0.770 131 K HN 0.455 nan 8.250 nan 0.000 0.480 132 N N 0.696 119.401 118.700 0.009 0.000 2.305 132 N HA -0.001 4.739 4.740 0.000 0.000 0.248 132 N C -0.750 174.765 175.510 0.009 0.000 1.290 132 N CA 0.116 53.173 53.050 0.011 0.000 0.873 132 N CB 0.907 39.403 38.487 0.014 0.000 1.261 132 N HN 0.164 nan 8.380 nan 0.000 0.504 133 K N -0.097 120.307 120.400 0.007 0.000 3.088 133 K HA -0.271 4.049 4.320 0.000 0.000 0.273 133 K C -0.727 175.876 176.600 0.005 0.000 1.111 133 K CA 1.213 57.503 56.287 0.005 0.000 0.803 133 K CB -1.963 30.540 32.500 0.004 0.000 1.226 133 K HN 0.328 nan 8.250 nan 0.000 0.485 134 Q N 0.334 120.138 119.800 0.007 0.000 2.248 134 Q HA 0.554 4.894 4.340 0.000 0.000 0.263 134 Q C -0.896 175.104 176.000 0.001 0.000 1.007 134 Q CA -1.089 54.718 55.803 0.006 0.000 0.877 134 Q CB 1.687 30.433 28.738 0.014 0.000 1.315 134 Q HN 0.126 nan 8.270 nan 0.000 0.454 135 K N 0.644 121.040 120.400 -0.007 0.000 2.443 135 K HA 0.522 4.842 4.320 0.000 0.000 0.251 135 K C -2.657 173.929 176.600 -0.024 0.000 0.972 135 K CA -1.979 54.299 56.287 -0.015 0.000 0.833 135 K CB 1.196 33.683 32.500 -0.020 0.000 1.317 135 K HN 0.259 nan 8.250 nan 0.000 0.441 136 P HA 0.170 nan 4.420 nan 0.000 0.272 136 P C -0.583 176.674 177.300 -0.071 0.000 1.230 136 P CA -0.382 62.701 63.100 -0.028 0.000 0.788 136 P CB 0.375 32.066 31.700 -0.016 0.000 0.949 137 I N 1.214 121.721 120.570 -0.105 0.000 2.496 137 I HA 0.124 4.294 4.170 0.000 0.000 0.285 137 I C 1.167 177.206 176.117 -0.129 0.000 1.080 137 I CA 0.456 61.618 61.300 -0.231 0.000 1.404 137 I CB 0.186 37.884 38.000 -0.504 0.000 1.403 137 I HN 0.345 nan 8.210 nan 0.000 0.539 138 T N 3.498 117.966 114.554 -0.142 0.000 2.899 138 T HA 0.350 4.700 4.350 0.000 0.000 0.284 138 T C -1.916 172.734 174.700 -0.082 0.000 1.004 138 T CA -1.666 60.388 62.100 -0.077 0.000 1.043 138 T CB 1.267 70.096 68.868 -0.065 0.000 1.013 138 T HN 0.323 nan 8.240 nan 0.000 0.518 139 P HA -0.090 nan 4.420 nan 0.000 0.215 139 P C 1.257 178.504 177.300 -0.089 0.000 1.153 139 P CA 1.050 64.164 63.100 0.023 0.000 0.853 139 P CB 0.074 31.840 31.700 0.109 0.000 0.788 140 E N -1.033 119.133 120.200 -0.056 0.000 2.038 140 E HA -0.151 4.199 4.350 0.000 0.000 0.195 140 E C 2.034 178.580 176.600 -0.091 0.000 1.000 140 E CA 1.768 58.135 56.400 -0.056 0.000 0.803 140 E CB -1.678 28.001 29.700 -0.034 0.000 0.750 140 E HN 0.214 nan 8.360 nan 0.000 0.448 141 T N 0.749 115.236 114.554 -0.112 0.000 2.635 141 T HA -0.237 4.113 4.350 0.000 0.000 0.267 141 T C 1.965 176.607 174.700 -0.096 0.000 1.040 141 T CA 1.768 63.806 62.100 -0.102 0.000 1.156 141 T CB -0.589 68.175 68.868 -0.174 0.000 0.863 141 T HN 0.322 nan 8.240 nan 0.000 0.430 142 A N 1.439 124.098 122.820 -0.269 0.000 1.908 142 A HA -0.169 4.151 4.320 0.000 0.000 0.218 142 A C 2.214 179.539 177.584 -0.432 0.000 1.181 142 A CA 1.792 53.595 52.037 -0.389 0.000 0.627 142 A CB -0.604 17.849 19.000 -0.912 0.000 0.818 142 A HN 0.604 nan 8.150 nan 0.000 0.445 143 E N -0.647 119.320 120.200 -0.389 0.000 2.110 143 E HA -0.195 4.155 4.350 0.000 0.000 0.193 143 E C 2.087 178.660 176.600 -0.044 0.000 0.988 143 E CA 1.277 57.595 56.400 -0.135 0.000 0.804 143 E CB -0.103 29.578 29.700 -0.032 0.000 0.745 143 E HN 0.679 nan 8.360 nan 0.000 0.458 144 K N 0.839 121.213 120.400 -0.045 0.000 2.025 144 K HA -0.165 4.155 4.320 0.000 0.000 0.207 144 K C 2.219 178.819 176.600 -0.001 0.000 1.049 144 K CA 0.742 57.021 56.287 -0.012 0.000 0.933 144 K CB -0.060 32.435 32.500 -0.008 0.000 0.714 144 K HN 0.029 nan 8.250 nan 0.000 0.438 145 L N 1.104 122.331 121.223 0.006 0.000 2.083 145 L HA -0.084 4.256 4.340 0.000 0.000 0.209 145 L C 2.159 179.040 176.870 0.018 0.000 1.083 145 L CA 1.993 56.824 54.840 -0.015 0.000 0.752 145 L CB -0.658 41.359 42.059 -0.070 0.000 0.899 145 L HN 0.237 nan 8.230 nan 0.000 0.433 146 A N -0.403 122.446 122.820 0.050 0.000 1.902 146 A HA -0.208 4.113 4.320 0.000 0.000 0.217 146 A C 2.417 180.030 177.584 0.048 0.000 1.181 146 A CA 1.744 53.839 52.037 0.096 0.000 0.623 146 A CB -0.507 18.581 19.000 0.147 0.000 0.818 146 A HN 0.499 nan 8.150 nan 0.000 0.443 147 R N -0.374 120.143 120.500 0.028 0.000 2.081 147 R HA -0.116 4.224 4.340 0.000 0.000 0.235 147 R C 1.592 177.902 176.300 0.017 0.000 1.131 147 R CA 1.500 57.608 56.100 0.014 0.000 0.960 147 R CB -0.448 29.858 30.300 0.009 0.000 0.856 147 R HN 0.461 nan 8.270 nan 0.000 0.436 148 D N 0.710 121.120 120.400 0.017 0.000 2.144 148 D HA -0.101 4.539 4.640 0.000 0.000 0.200 148 D C 1.729 178.050 176.300 0.034 0.000 0.978 148 D CA 1.061 55.069 54.000 0.013 0.000 0.833 148 D CB -0.016 40.781 40.800 -0.005 0.000 0.961 148 D HN 0.193 nan 8.370 nan 0.000 0.470 149 L N 0.123 121.387 121.223 0.068 0.000 2.591 149 L HA 0.066 4.406 4.340 0.000 0.000 0.228 149 L C 0.209 177.210 176.870 0.218 0.000 1.133 149 L CA 0.058 54.982 54.840 0.140 0.000 0.880 149 L CB -0.031 42.141 42.059 0.188 0.000 1.033 149 L HN -0.118 nan 8.230 nan 0.000 0.450 150 K N -0.990 119.471 120.400 0.102 0.000 3.251 150 K HA -0.140 4.180 4.320 0.000 0.000 0.282 150 K C 0.204 176.713 176.600 -0.152 0.000 1.201 150 K CA 0.837 57.143 56.287 0.032 0.000 0.827 150 K CB -2.226 30.323 32.500 0.081 0.000 1.286 150 K HN 0.298 nan 8.250 nan 0.000 0.503 151 A N 0.393 123.055 122.820 -0.263 0.000 2.425 151 A HA 0.379 4.699 4.320 0.000 0.000 0.249 151 A C 1.820 179.131 177.584 -0.455 0.000 1.084 151 A CA 0.080 51.608 52.037 -0.847 0.000 0.781 151 A CB 0.645 19.416 19.000 -0.382 0.000 1.019 151 A HN 0.031 nan 8.150 nan 0.000 0.490 152 V N 1.532 121.150 119.914 -0.493 0.000 2.380 152 V HA -0.128 3.992 4.120 0.000 0.000 0.251 152 V C 1.139 177.146 176.094 -0.144 0.000 1.063 152 V CA 2.583 64.739 62.300 -0.240 0.000 1.055 152 V CB -1.100 30.608 31.823 -0.192 0.000 0.657 152 V HN 1.010 nan 8.190 nan 0.000 0.455 153 K N -2.177 118.145 120.400 -0.130 0.000 2.999 153 K HA 0.167 4.487 4.320 0.000 0.000 0.295 153 K C -2.058 174.576 176.600 0.057 0.000 1.082 153 K CA -0.736 55.536 56.287 -0.025 0.000 0.816 153 K CB 0.960 33.438 32.500 -0.038 0.000 1.492 153 K HN -0.123 nan 8.250 nan 0.000 0.362 154 Y N 1.910 122.203 120.300 -0.012 0.000 2.352 154 Y HA 0.564 5.115 4.550 0.000 0.000 0.339 154 Y C -1.127 174.775 175.900 0.004 0.000 0.992 154 Y CA -0.315 57.804 58.100 0.033 0.000 1.100 154 Y CB 1.530 40.040 38.460 0.084 0.000 1.192 154 Y HN 0.440 nan 8.280 nan 0.000 0.458 155 V N 3.103 122.545 119.914 -0.787 0.000 3.007 155 V HA 0.788 4.908 4.120 0.000 0.000 0.311 155 V C -1.312 174.243 176.094 -0.898 0.000 1.120 155 V CA -1.005 60.880 62.300 -0.692 0.000 0.980 155 V CB 1.780 33.380 31.823 -0.371 0.000 1.033 155 V HN 0.877 nan 8.190 nan 0.000 0.429 156 E N 2.076 121.926 120.200 -0.585 0.000 2.367 156 E HA 0.847 5.198 4.350 0.000 0.000 0.273 156 E C -0.798 175.660 176.600 -0.237 0.000 0.903 156 E CA -0.685 55.474 56.400 -0.402 0.000 0.764 156 E CB 2.305 31.856 29.700 -0.249 0.000 1.252 156 E HN 1.412 nan 8.360 nan 0.000 0.446 157 C N -0.322 118.861 119.300 -0.196 0.000 3.316 157 C HA 0.895 5.355 4.460 0.000 0.000 0.360 157 C C -0.956 173.966 174.990 -0.113 0.000 1.560 157 C CA -0.615 58.323 59.018 -0.133 0.000 1.229 157 C CB 1.185 28.852 27.740 -0.122 0.000 1.823 157 C HN 0.731 nan 8.230 nan 0.000 0.440 158 S N -0.403 115.244 115.700 -0.088 0.000 2.733 158 S HA 0.642 5.113 4.470 0.000 0.000 0.294 158 S C 0.556 175.104 174.600 -0.088 0.000 1.149 158 S CA 0.323 58.462 58.200 -0.102 0.000 1.034 158 S CB 1.386 64.520 63.200 -0.110 0.000 1.015 158 S HN 2.013 nan 8.310 nan 0.000 0.486 159 A N 5.439 128.209 122.820 -0.083 0.000 2.015 159 A HA 0.076 4.396 4.320 0.000 0.000 0.219 159 A C 1.941 179.435 177.584 -0.149 0.000 1.163 159 A CA 0.774 52.807 52.037 -0.006 0.000 0.646 159 A CB -0.484 18.580 19.000 0.108 0.000 0.806 159 A HN 0.794 nan 8.150 nan 0.000 0.448 160 L N 0.501 121.444 121.223 -0.465 0.000 2.005 160 L HA -0.113 4.227 4.340 0.000 0.000 0.207 160 L C 2.543 179.194 176.870 -0.365 0.000 1.072 160 L CA 2.931 57.268 54.840 -0.839 0.000 0.744 160 L CB -1.278 40.340 42.059 -0.735 0.000 0.895 160 L HN 0.583 nan 8.230 nan 0.000 0.433 161 T N -4.013 110.415 114.554 -0.209 0.000 3.065 161 T HA 0.018 4.368 4.350 0.000 0.000 0.252 161 T C 1.112 175.782 174.700 -0.050 0.000 1.099 161 T CA 0.475 62.511 62.100 -0.107 0.000 1.063 161 T CB 0.154 68.970 68.868 -0.087 0.000 0.948 161 T HN 0.531 nan 8.240 nan 0.000 0.506 162 Q N -0.314 119.463 119.800 -0.039 0.000 2.374 162 Q HA -0.173 4.167 4.340 0.000 0.000 0.218 162 Q C 0.051 176.056 176.000 0.008 0.000 0.691 162 Q CA 0.898 56.709 55.803 0.013 0.000 1.340 162 Q CB -1.516 27.246 28.738 0.040 0.000 1.498 162 Q HN 0.714 nan 8.270 nan 0.000 0.739 163 K N 0.605 120.993 120.400 -0.021 0.000 2.436 163 K HA 0.177 4.497 4.320 0.000 0.000 0.282 163 K C 1.197 177.780 176.600 -0.030 0.000 1.044 163 K CA 1.253 57.526 56.287 -0.023 0.000 1.028 163 K CB 0.017 32.496 32.500 -0.036 0.000 0.919 163 K HN 0.364 nan 8.250 nan 0.000 0.474 164 G N 3.590 112.378 108.800 -0.020 0.000 2.189 164 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 164 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 164 G C 0.513 175.396 174.900 -0.029 0.000 0.975 164 G CA 0.388 45.465 45.100 -0.039 0.000 0.644 164 G HN 0.622 nan 8.290 nan 0.000 0.537 165 L N 0.795 122.033 121.223 0.024 0.000 1.970 165 L HA 0.080 4.420 4.340 0.000 0.000 0.212 165 L C 2.770 179.742 176.870 0.170 0.000 1.071 165 L CA 2.990 57.885 54.840 0.092 0.000 0.751 165 L CB -0.522 41.632 42.059 0.159 0.000 0.889 165 L HN 0.218 nan 8.230 nan 0.000 0.432 166 K N -0.208 120.321 120.400 0.215 0.000 2.074 166 K HA -0.247 4.073 4.320 0.000 0.000 0.209 166 K C 2.048 178.742 176.600 0.158 0.000 1.048 166 K CA 1.664 58.122 56.287 0.285 0.000 0.926 166 K CB -1.072 31.557 32.500 0.215 0.000 0.713 166 K HN 0.556 nan 8.250 nan 0.000 0.444 167 N N 1.224 119.958 118.700 0.056 0.000 2.205 167 N HA -0.141 4.599 4.740 0.000 0.000 0.186 167 N C 1.760 177.214 175.510 -0.093 0.000 1.015 167 N CA 0.985 54.028 53.050 -0.011 0.000 0.862 167 N CB 0.151 38.616 38.487 -0.036 0.000 0.986 167 N HN -0.090 nan 8.380 nan 0.000 0.429 168 V N 0.702 120.510 119.914 -0.177 0.000 2.287 168 V HA -0.229 3.891 4.120 0.000 0.000 0.248 168 V C 1.815 177.614 176.094 -0.492 0.000 1.053 168 V CA 1.712 63.777 62.300 -0.391 0.000 1.027 168 V CB -0.737 30.731 31.823 -0.592 0.000 0.646 168 V HN 0.229 nan 8.190 nan 0.000 0.447 169 F N -0.003 119.782 119.950 -0.274 0.000 2.325 169 F HA -0.071 4.457 4.527 0.000 0.000 0.299 169 F C 2.252 177.982 175.800 -0.116 0.000 1.090 169 F CA 1.167 59.004 58.000 -0.273 0.000 1.392 169 F CB -0.484 38.158 39.000 -0.596 0.000 1.053 169 F HN 0.188 nan 8.300 nan 0.000 0.521 170 D N 0.282 120.719 120.400 0.062 0.000 2.117 170 D HA -0.136 4.504 4.640 0.000 0.000 0.197 170 D C 2.132 178.423 176.300 -0.015 0.000 0.987 170 D CA 1.071 55.097 54.000 0.043 0.000 0.829 170 D CB -0.274 40.547 40.800 0.036 0.000 0.961 170 D HN 0.223 nan 8.370 nan 0.000 0.460 171 E N 0.724 120.887 120.200 -0.062 0.000 2.110 171 E HA -0.107 4.243 4.350 0.000 0.000 0.193 171 E C 2.049 178.599 176.600 -0.083 0.000 0.988 171 E CA 0.697 57.047 56.400 -0.082 0.000 0.804 171 E CB -0.186 29.443 29.700 -0.118 0.000 0.745 171 E HN 0.213 nan 8.360 nan 0.000 0.458 172 A N 1.229 123.988 122.820 -0.101 0.000 1.969 172 A HA -0.130 4.190 4.320 0.000 0.000 0.218 172 A C 2.155 179.728 177.584 -0.019 0.000 1.169 172 A CA 0.837 52.830 52.037 -0.073 0.000 0.635 172 A CB -0.293 18.648 19.000 -0.097 0.000 0.810 172 A HN 0.104 nan 8.150 nan 0.000 0.445 173 I N -0.058 120.512 120.570 -0.001 0.000 2.202 173 I HA -0.192 3.978 4.170 0.000 0.000 0.242 173 I C 2.494 178.588 176.117 -0.038 0.000 1.091 173 I CA 1.104 62.400 61.300 -0.007 0.000 1.368 173 I CB -1.464 36.534 38.000 -0.002 0.000 1.058 173 I HN 0.285 nan 8.210 nan 0.000 0.410 174 L N 0.837 122.036 121.223 -0.040 0.000 2.012 174 L HA -0.218 4.122 4.340 0.000 0.000 0.210 174 L C 2.826 179.673 176.870 -0.038 0.000 1.073 174 L CA 1.588 56.401 54.840 -0.044 0.000 0.748 174 L CB -0.754 41.281 42.059 -0.041 0.000 0.891 174 L HN 0.206 nan 8.230 nan 0.000 0.431 175 A N -0.108 122.688 122.820 -0.039 0.000 1.933 175 A HA -0.156 4.165 4.320 0.000 0.000 0.218 175 A C 2.474 180.048 177.584 -0.017 0.000 1.175 175 A CA 1.704 53.720 52.037 -0.034 0.000 0.628 175 A CB -0.670 18.303 19.000 -0.044 0.000 0.814 175 A HN 0.419 nan 8.150 nan 0.000 0.444 176 A N -0.605 122.208 122.820 -0.012 0.000 2.067 176 A HA 0.129 4.449 4.320 0.000 0.000 0.219 176 A C 1.888 179.476 177.584 0.007 0.000 1.158 176 A CA 1.095 53.134 52.037 0.003 0.000 0.661 176 A CB -0.443 18.565 19.000 0.013 0.000 0.801 176 A HN 0.467 nan 8.150 nan 0.000 0.452 177 L N -0.073 121.141 121.223 -0.014 0.000 2.599 177 L HA 0.061 4.402 4.340 0.000 0.000 0.230 177 L C 0.143 177.014 176.870 0.000 0.000 1.141 177 L CA -0.112 54.720 54.840 -0.013 0.000 0.877 177 L CB -0.187 41.838 42.059 -0.056 0.000 1.009 177 L HN 0.246 nan 8.230 nan 0.000 0.447 178 E N 1.994 122.194 120.200 -0.001 0.000 2.331 178 E HA 0.198 4.548 4.350 0.000 0.000 0.272 178 E C -2.024 174.583 176.600 0.013 0.000 1.036 178 E CA -2.046 54.355 56.400 0.002 0.000 0.864 178 E CB 0.321 30.018 29.700 -0.005 0.000 1.035 178 E HN -0.018 nan 8.360 nan 0.000 0.408 179 P HA 0.098 nan 4.420 nan 0.000 0.263 179 P C -2.426 174.886 177.300 0.020 0.000 1.195 179 P CA -1.124 61.987 63.100 0.018 0.000 0.762 179 P CB -0.477 31.232 31.700 0.015 0.000 0.799 180 P HA -0.074 nan 4.420 nan 0.000 0.169 180 P C 0.103 177.419 177.300 0.027 0.000 0.959 180 P CA 1.002 64.119 63.100 0.029 0.000 1.293 180 P CB -0.291 31.427 31.700 0.029 0.000 1.566 181 E N 3.706 123.922 120.200 0.026 0.000 2.212 181 E HA 0.387 4.737 4.350 0.000 0.000 0.270 181 E C -2.297 174.322 176.600 0.032 0.000 0.956 181 E CA -2.763 53.651 56.400 0.023 0.000 0.825 181 E CB 1.338 31.047 29.700 0.015 0.000 1.167 181 E HN 0.139 nan 8.360 nan 0.000 0.400 182 P HA 0.095 nan 4.420 nan 0.000 0.279 182 P C -1.065 176.259 177.300 0.040 0.000 1.239 182 P CA -0.564 62.559 63.100 0.040 0.000 0.789 182 P CB 0.616 32.336 31.700 0.032 0.000 0.933 183 K N 2.348 122.784 120.400 0.059 0.000 2.359 183 K HA -0.135 4.186 4.320 0.000 0.000 0.256 183 K C 0.433 177.053 176.600 0.032 0.000 1.194 183 K CA 1.053 57.375 56.287 0.058 0.000 1.234 183 K CB -0.488 32.076 32.500 0.107 0.000 0.776 183 K HN 0.517 nan 8.250 nan 0.000 0.504 184 K N 1.455 121.862 120.400 0.011 0.000 2.164 184 K HA 0.203 4.523 4.320 0.000 0.000 0.258 184 K C -0.467 176.132 176.600 -0.003 0.000 0.951 184 K CA -0.527 55.763 56.287 0.005 0.000 0.844 184 K CB 1.097 33.597 32.500 -0.000 0.000 1.099 184 K HN 0.379 nan 8.250 nan 0.000 0.435 185 S N 2.975 118.676 115.700 0.002 0.000 2.552 185 S HA 0.102 4.572 4.470 0.000 0.000 0.289 185 S C -0.178 174.418 174.600 -0.008 0.000 1.304 185 S CA -0.310 57.890 58.200 -0.000 0.000 1.063 185 S CB 0.285 63.487 63.200 0.003 0.000 0.848 185 S HN 0.409 nan 8.310 nan 0.000 0.499 186 R N 2.319 122.813 120.500 -0.010 0.000 2.540 186 R HA 0.352 4.692 4.340 0.000 0.000 0.287 186 R C 0.996 177.293 176.300 -0.005 0.000 0.980 186 R CA -0.658 55.435 56.100 -0.013 0.000 0.966 186 R CB 0.954 31.242 30.300 -0.021 0.000 1.106 186 R HN 0.810 nan 8.270 nan 0.000 0.480 187 R N 0.550 121.047 120.500 -0.004 0.000 2.743 187 R HA 0.389 4.729 4.340 0.000 0.000 0.167 187 R C -0.142 176.160 176.300 0.003 0.000 0.873 187 R CA -0.518 55.581 56.100 -0.001 0.000 1.366 187 R CB -0.331 29.968 30.300 -0.001 0.000 0.940 187 R HN 0.519 nan 8.270 nan 0.000 0.545 188 S N 0.000 115.703 115.700 0.004 0.000 2.498 188 S HA 0.000 4.470 4.470 0.000 0.000 0.327 188 S CA 0.000 58.205 58.200 0.008 0.000 1.107 188 S CB 0.000 63.208 63.200 0.013 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517