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 3jwn_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQEQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMXXXXXXE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.845 174.900 -0.092 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 V N 1.283 121.065 119.914 -0.219 0.000 2.435 2 V HA 0.883 5.003 4.120 0.000 0.000 0.290 2 V C 0.521 176.535 176.094 -0.133 0.000 1.030 2 V CA -0.024 62.125 62.300 -0.252 0.000 0.881 2 V CB 1.267 32.825 31.823 -0.441 0.000 0.983 2 V HN 1.368 nan 8.190 nan 0.000 0.445 3 A N 5.279 128.049 122.820 -0.085 0.000 2.454 3 A HA 0.930 5.251 4.320 0.000 0.000 0.302 3 A C -1.198 176.364 177.584 -0.036 0.000 1.079 3 A CA -0.660 51.347 52.037 -0.051 0.000 0.731 3 A CB 1.498 20.481 19.000 -0.029 0.000 1.299 3 A HN 0.729 nan 8.150 nan 0.000 0.413 4 L N 1.031 122.236 121.223 -0.030 0.000 2.331 4 L HA 0.500 4.840 4.340 0.000 0.000 0.275 4 L C 1.636 178.499 176.870 -0.012 0.000 1.022 4 L CA -0.526 54.301 54.840 -0.022 0.000 0.812 4 L CB 1.912 43.952 42.059 -0.032 0.000 1.257 4 L HN 0.971 nan 8.230 nan 0.000 0.435 5 G N 1.292 110.088 108.800 -0.007 0.000 2.422 5 G HA2 0.122 4.082 3.960 0.000 0.000 0.218 5 G HA3 0.122 4.082 3.960 0.000 0.000 0.218 5 G C 0.437 175.338 174.900 0.002 0.000 1.140 5 G CA 0.864 45.964 45.100 -0.000 0.000 0.775 5 G HN 0.650 nan 8.290 nan 0.000 0.545 6 A N -1.078 121.737 122.820 -0.007 0.000 2.454 6 A HA 0.613 4.933 4.320 0.000 0.000 0.302 6 A C 0.945 178.516 177.584 -0.022 0.000 1.079 6 A CA 0.450 52.482 52.037 -0.007 0.000 0.731 6 A CB 1.109 20.102 19.000 -0.012 0.000 1.299 6 A HN 0.323 nan 8.150 nan 0.000 0.413 7 T N -1.575 112.968 114.554 -0.018 0.000 3.081 7 T HA 0.236 4.586 4.350 0.000 0.000 0.255 7 T C 0.621 175.282 174.700 -0.064 0.000 1.113 7 T CA 0.538 62.622 62.100 -0.026 0.000 1.082 7 T CB -0.307 68.558 68.868 -0.006 0.000 0.939 7 T HN 0.956 nan 8.240 nan 0.000 0.506 8 R N -0.588 119.861 120.500 -0.086 0.000 2.733 8 R HA 0.670 5.010 4.340 0.000 0.000 0.272 8 R C -2.441 173.774 176.300 -0.141 0.000 1.029 8 R CA -0.818 55.183 56.100 -0.166 0.000 0.888 8 R CB 1.208 31.386 30.300 -0.205 0.000 1.251 8 R HN 0.051 nan 8.270 nan 0.000 0.464 9 V N 2.183 121.984 119.914 -0.188 0.000 2.577 9 V HA 0.412 4.533 4.120 0.000 0.000 0.303 9 V C -0.300 175.748 176.094 -0.077 0.000 1.042 9 V CA -0.976 61.254 62.300 -0.116 0.000 0.872 9 V CB 1.914 33.675 31.823 -0.103 0.000 0.998 9 V HN 0.546 nan 8.190 nan 0.000 0.423 10 I N 4.255 124.811 120.570 -0.023 0.000 2.353 10 I HA 0.340 4.510 4.170 0.000 0.000 0.293 10 I C -0.618 175.529 176.117 0.050 0.000 0.992 10 I CA -0.460 60.868 61.300 0.047 0.000 1.268 10 I CB 0.887 38.892 38.000 0.008 0.000 1.387 10 I HN 0.671 nan 8.210 nan 0.000 0.478 11 Y N 8.162 128.468 120.300 0.009 0.000 2.464 11 Y HA 0.405 4.956 4.550 0.000 0.000 0.326 11 Y C -2.263 173.600 175.900 -0.061 0.000 0.969 11 Y CA -2.236 55.882 58.100 0.030 0.000 1.270 11 Y CB 1.455 39.999 38.460 0.140 0.000 1.103 11 Y HN 0.407 nan 8.280 nan 0.000 0.491 12 P HA 0.148 nan 4.420 nan 0.000 0.276 12 P C -0.757 176.525 177.300 -0.029 0.000 1.230 12 P CA -0.132 62.917 63.100 -0.084 0.000 0.776 12 P CB 0.949 32.599 31.700 -0.083 0.000 0.888 13 A N 3.115 125.829 122.820 -0.177 0.000 2.531 13 A HA 0.416 4.737 4.320 0.000 0.000 0.236 13 A C 1.585 179.219 177.584 0.083 0.000 1.062 13 A CA 0.946 52.969 52.037 -0.024 0.000 0.760 13 A CB -1.336 17.623 19.000 -0.067 0.000 0.995 13 A HN 0.862 nan 8.150 nan 0.000 0.501 14 G N 0.430 109.331 108.800 0.168 0.000 2.268 14 G HA2 -0.212 3.748 3.960 0.000 0.000 0.240 14 G HA3 -0.212 3.748 3.960 0.000 0.000 0.240 14 G C 0.358 175.319 174.900 0.100 0.000 1.010 14 G CA 0.315 45.482 45.100 0.111 0.000 0.618 14 G HN 0.883 nan 8.290 nan 0.000 0.516 15 Q N 0.484 120.338 119.800 0.090 0.000 2.395 15 Q HA 0.284 4.625 4.340 0.000 0.000 0.271 15 Q C 1.143 177.209 176.000 0.109 0.000 1.026 15 Q CA 0.157 55.957 55.803 -0.004 0.000 0.900 15 Q CB 0.936 29.517 28.738 -0.261 0.000 1.266 15 Q HN 0.310 nan 8.270 nan 0.000 0.430 16 K N 0.861 121.296 120.400 0.058 0.000 2.262 16 K HA 0.008 4.329 4.320 0.000 0.000 0.200 16 K C 0.758 177.447 176.600 0.148 0.000 1.049 16 K CA 0.805 57.157 56.287 0.108 0.000 0.979 16 K CB 0.477 33.011 32.500 0.057 0.000 0.773 16 K HN 0.668 nan 8.250 nan 0.000 0.474 17 Q N -0.054 119.782 119.800 0.060 0.000 2.633 17 Q HA 0.357 4.697 4.340 0.000 0.000 0.289 17 Q C -1.239 174.706 176.000 -0.092 0.000 0.940 17 Q CA -0.628 55.227 55.803 0.086 0.000 0.785 17 Q CB 1.631 30.415 28.738 0.077 0.000 1.467 17 Q HN -0.229 nan 8.270 nan 0.000 0.401 18 E N 0.810 120.999 120.200 -0.018 0.000 2.343 18 E HA 0.450 4.800 4.350 0.000 0.000 0.270 18 E C -0.901 175.700 176.600 0.001 0.000 0.895 18 E CA -0.656 55.697 56.400 -0.079 0.000 0.767 18 E CB 2.195 31.819 29.700 -0.127 0.000 1.248 18 E HN 0.538 nan 8.360 nan 0.000 0.440 19 Q N 0.989 120.779 119.800 -0.018 0.000 2.309 19 Q HA 0.639 4.979 4.340 0.000 0.000 0.264 19 Q C -0.850 175.146 176.000 -0.007 0.000 1.008 19 Q CA -1.059 54.740 55.803 -0.007 0.000 0.853 19 Q CB 2.378 31.108 28.738 -0.013 0.000 1.314 19 Q HN 0.183 nan 8.270 nan 0.000 0.448 20 L N 1.221 122.442 121.223 -0.003 0.000 2.439 20 L HA 0.658 4.998 4.340 0.000 0.000 0.270 20 L C -1.429 175.441 176.870 -0.000 0.000 0.972 20 L CA -0.320 54.516 54.840 -0.006 0.000 0.836 20 L CB 1.819 43.871 42.059 -0.012 0.000 1.255 20 L HN 0.753 nan 8.230 nan 0.000 0.404 21 A N 4.479 127.299 122.820 0.000 0.000 2.354 21 A HA 0.736 5.056 4.320 0.000 0.000 0.269 21 A C -0.895 176.700 177.584 0.019 0.000 1.109 21 A CA -0.367 51.674 52.037 0.006 0.000 0.800 21 A CB 0.760 19.762 19.000 0.003 0.000 1.045 21 A HN 0.599 nan 8.150 nan 0.000 0.489 22 V N 2.267 122.207 119.914 0.042 0.000 2.483 22 V HA 0.570 4.691 4.120 0.000 0.000 0.297 22 V C -0.253 175.880 176.094 0.065 0.000 1.027 22 V CA -0.355 61.984 62.300 0.064 0.000 0.855 22 V CB 1.840 33.756 31.823 0.154 0.000 0.995 22 V HN 0.953 nan 8.190 nan 0.000 0.424 23 T N 3.467 118.038 114.554 0.029 0.000 2.879 23 T HA 0.377 4.727 4.350 0.000 0.000 0.290 23 T C -0.553 174.151 174.700 0.006 0.000 0.993 23 T CA -0.552 61.565 62.100 0.028 0.000 0.975 23 T CB 1.458 70.336 68.868 0.017 0.000 0.981 23 T HN 0.582 nan 8.240 nan 0.000 0.439 24 N N 2.644 121.365 118.700 0.035 0.000 2.437 24 N HA 0.196 4.936 4.740 0.000 0.000 0.259 24 N C 0.717 176.264 175.510 0.061 0.000 0.983 24 N CA -0.801 52.275 53.050 0.043 0.000 0.937 24 N CB 0.756 39.316 38.487 0.121 0.000 1.122 24 N HN 0.585 nan 8.380 nan 0.000 0.499 25 N N 1.658 120.387 118.700 0.049 0.000 2.336 25 N HA -0.017 4.723 4.740 0.000 0.000 0.189 25 N C -0.713 174.832 175.510 0.059 0.000 1.113 25 N CA -0.007 53.070 53.050 0.046 0.000 0.858 25 N CB 0.136 38.640 38.487 0.029 0.000 0.970 25 N HN 0.403 nan 8.380 nan 0.000 0.471 26 D N 0.609 121.063 120.400 0.090 0.000 2.280 26 D HA 0.167 4.808 4.640 0.000 0.000 0.236 26 D C 0.170 176.515 176.300 0.075 0.000 1.082 26 D CA -0.326 53.727 54.000 0.088 0.000 0.834 26 D CB 1.548 42.424 40.800 0.125 0.000 1.100 26 D HN -0.004 nan 8.370 nan 0.000 0.486 27 E N 1.998 122.227 120.200 0.048 0.000 2.204 27 E HA -0.066 4.284 4.350 0.000 0.000 0.194 27 E C 0.890 177.504 176.600 0.023 0.000 0.989 27 E CA 0.842 57.264 56.400 0.036 0.000 0.824 27 E CB 0.176 29.891 29.700 0.025 0.000 0.756 27 E HN 0.369 nan 8.360 nan 0.000 0.477 28 N N -0.357 118.352 118.700 0.015 0.000 2.356 28 N HA 0.088 4.828 4.740 0.000 0.000 0.178 28 N C -0.129 175.355 175.510 -0.042 0.000 1.075 28 N CA 0.188 53.232 53.050 -0.009 0.000 0.889 28 N CB 0.556 39.038 38.487 -0.009 0.000 0.999 28 N HN -0.078 nan 8.380 nan 0.000 0.464 29 S N 0.039 115.710 115.700 -0.047 0.000 2.610 29 S HA 0.464 4.934 4.470 0.000 0.000 0.273 29 S C 0.131 174.612 174.600 -0.198 0.000 1.274 29 S CA -0.157 57.932 58.200 -0.186 0.000 1.023 29 S CB 1.589 64.660 63.200 -0.215 0.000 0.962 29 S HN 0.004 nan 8.310 nan 0.000 0.523 30 T N 2.657 116.993 114.554 -0.363 0.000 2.949 30 T HA 0.447 4.797 4.350 0.000 0.000 0.300 30 T C -1.422 173.074 174.700 -0.340 0.000 0.988 30 T CA -0.319 61.650 62.100 -0.219 0.000 0.993 30 T CB 0.234 69.036 68.868 -0.109 0.000 0.984 30 T HN 0.431 nan 8.240 nan 0.000 0.442 31 Y N 1.456 121.735 120.300 -0.036 0.000 2.457 31 Y HA 0.627 5.178 4.550 0.000 0.000 0.333 31 Y C 0.159 175.994 175.900 -0.109 0.000 1.119 31 Y CA -1.329 56.732 58.100 -0.064 0.000 1.143 31 Y CB 1.221 39.637 38.460 -0.074 0.000 1.230 31 Y HN 0.431 nan 8.280 nan 0.000 0.469 32 L N 3.957 125.210 121.223 0.051 0.000 2.265 32 L HA 0.349 4.689 4.340 0.000 0.000 0.288 32 L C -1.009 175.782 176.870 -0.132 0.000 1.058 32 L CA -0.421 54.383 54.840 -0.060 0.000 0.809 32 L CB 0.345 42.391 42.059 -0.023 0.000 1.179 32 L HN 0.465 nan 8.230 nan 0.000 0.429 33 I N 4.681 125.011 120.570 -0.399 0.000 2.321 33 I HA 0.292 4.463 4.170 0.000 0.000 0.291 33 I C -0.130 175.836 176.117 -0.251 0.000 0.998 33 I CA -0.179 60.850 61.300 -0.451 0.000 1.227 33 I CB 1.381 38.819 38.000 -0.936 0.000 1.368 33 I HN 0.661 nan 8.210 nan 0.000 0.466 34 Q N 5.105 124.902 119.800 -0.004 0.000 2.325 34 Q HA 0.542 4.882 4.340 0.000 0.000 0.270 34 Q C -1.480 174.713 176.000 0.322 0.000 1.020 34 Q CA -0.330 55.580 55.803 0.179 0.000 0.785 34 Q CB 1.728 30.592 28.738 0.211 0.000 1.259 34 Q HN 0.720 nan 8.270 nan 0.000 0.452 35 S N 3.787 119.694 115.700 0.345 0.000 2.526 35 S HA 0.819 5.289 4.470 0.000 0.000 0.293 35 S C -1.493 173.345 174.600 0.396 0.000 1.092 35 S CA -0.692 57.645 58.200 0.229 0.000 0.980 35 S CB 0.829 64.112 63.200 0.138 0.000 1.048 35 S HN 0.699 nan 8.310 nan 0.000 0.483 36 W N 0.065 121.403 121.300 0.064 0.000 2.989 36 W HA 0.760 5.421 4.660 0.000 0.000 0.344 36 W C -2.499 174.066 176.519 0.077 0.000 1.233 36 W CA -1.040 56.347 57.345 0.070 0.000 1.187 36 W CB 0.268 29.767 29.460 0.064 0.000 1.443 36 W HN 0.438 nan 8.180 nan 0.000 0.573 37 V N 1.969 122.052 119.914 0.281 0.000 2.581 37 V HA 0.529 4.649 4.120 0.000 0.000 0.303 37 V C -0.347 175.982 176.094 0.393 0.000 1.041 37 V CA -0.760 61.655 62.300 0.191 0.000 0.907 37 V CB 1.518 33.416 31.823 0.125 0.000 0.994 37 V HN 0.628 nan 8.190 nan 0.000 0.442 38 E N 1.947 122.368 120.200 0.368 0.000 2.359 38 E HA 0.426 4.776 4.350 0.000 0.000 0.266 38 E C -1.039 175.815 176.600 0.422 0.000 0.920 38 E CA -0.904 55.736 56.400 0.400 0.000 0.788 38 E CB 1.850 31.765 29.700 0.359 0.000 1.279 38 E HN 0.854 nan 8.360 nan 0.000 0.438 39 N N -0.057 118.818 118.700 0.293 0.000 2.364 39 N HA 0.180 4.920 4.740 0.000 0.000 0.264 39 N C 0.623 176.180 175.510 0.078 0.000 1.263 39 N CA -0.009 53.055 53.050 0.023 0.000 0.959 39 N CB 0.216 38.681 38.487 -0.037 0.000 1.204 39 N HN 0.490 nan 8.380 nan 0.000 0.550 40 A N -0.821 121.946 122.820 -0.089 0.000 2.024 40 A HA -0.165 4.156 4.320 0.000 0.000 0.220 40 A C 0.901 178.567 177.584 0.137 0.000 1.164 40 A CA 1.595 53.693 52.037 0.102 0.000 0.643 40 A CB -0.668 18.329 19.000 -0.004 0.000 0.806 40 A HN 0.708 nan 8.150 nan 0.000 0.451 41 D N -1.127 119.313 120.400 0.066 0.000 2.328 41 D HA 0.285 4.925 4.640 0.000 0.000 0.226 41 D C 1.278 177.605 176.300 0.044 0.000 1.066 41 D CA 0.925 54.954 54.000 0.047 0.000 0.861 41 D CB -0.159 40.659 40.800 0.031 0.000 0.912 41 D HN 0.561 nan 8.370 nan 0.000 0.521 42 G N 0.453 109.298 108.800 0.074 0.000 2.160 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 42 G C 0.242 175.202 174.900 0.099 0.000 1.008 42 G CA 0.246 45.384 45.100 0.064 0.000 0.724 42 G HN 0.294 nan 8.290 nan 0.000 0.514 43 V N 0.856 120.836 119.914 0.111 0.000 2.435 43 V HA 0.367 4.487 4.120 0.000 0.000 0.290 43 V C 0.707 176.893 176.094 0.152 0.000 1.030 43 V CA -1.129 61.232 62.300 0.103 0.000 0.881 43 V CB 1.831 33.695 31.823 0.069 0.000 0.983 43 V HN 0.221 nan 8.190 nan 0.000 0.445 44 K N 3.828 124.309 120.400 0.136 0.000 2.166 44 K HA 0.057 4.377 4.320 0.000 0.000 0.273 44 K C 0.282 176.956 176.600 0.123 0.000 1.095 44 K CA 0.023 56.403 56.287 0.156 0.000 0.985 44 K CB 0.132 32.677 32.500 0.075 0.000 1.172 44 K HN 0.817 nan 8.250 nan 0.000 0.401 45 D N 0.789 121.284 120.400 0.159 0.000 2.339 45 D HA 0.020 4.660 4.640 0.000 0.000 0.217 45 D C 0.998 177.354 176.300 0.094 0.000 1.050 45 D CA 0.135 54.205 54.000 0.117 0.000 0.856 45 D CB 0.238 41.116 40.800 0.130 0.000 0.922 45 D HN 0.560 nan 8.370 nan 0.000 0.518 46 G N 1.091 109.959 108.800 0.113 0.000 2.160 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 46 G C 1.048 175.937 174.900 -0.019 0.000 1.022 46 G CA 0.175 45.311 45.100 0.059 0.000 0.741 46 G HN 0.321 nan 8.290 nan 0.000 0.508 47 R N -1.316 119.166 120.500 -0.031 0.000 2.240 47 R HA 0.224 4.565 4.340 0.000 0.000 0.203 47 R C 0.171 176.026 176.300 -0.742 0.000 1.011 47 R CA 0.765 56.656 56.100 -0.349 0.000 1.007 47 R CB 0.122 30.219 30.300 -0.338 0.000 0.911 47 R HN 0.468 nan 8.270 nan 0.000 0.468 48 F N 0.210 120.044 119.950 -0.193 0.000 2.561 48 F HA 0.397 4.924 4.527 0.000 0.000 0.313 48 F C 0.033 175.794 175.800 -0.065 0.000 1.126 48 F CA -1.163 56.717 58.000 -0.200 0.000 0.918 48 F CB 1.500 40.331 39.000 -0.281 0.000 1.199 48 F HN -0.324 nan 8.300 nan 0.000 0.444 49 I N 3.594 124.235 120.570 0.119 0.000 2.440 49 I HA 0.427 4.597 4.170 0.000 0.000 0.294 49 I C -0.197 176.003 176.117 0.138 0.000 0.995 49 I CA -0.888 60.479 61.300 0.112 0.000 1.306 49 I CB 1.386 39.427 38.000 0.069 0.000 1.407 49 I HN 0.189 nan 8.210 nan 0.000 0.501 50 V N 4.408 124.405 119.914 0.139 0.000 2.459 50 V HA 0.516 4.636 4.120 0.000 0.000 0.295 50 V C 0.124 176.288 176.094 0.116 0.000 1.029 50 V CA -0.445 61.932 62.300 0.128 0.000 0.874 50 V CB 1.828 33.737 31.823 0.143 0.000 0.985 50 V HN 0.874 nan 8.190 nan 0.000 0.438 51 T N 6.517 121.124 114.554 0.090 0.000 2.881 51 T HA 0.565 4.915 4.350 0.000 0.000 0.290 51 T C -2.965 171.753 174.700 0.030 0.000 1.000 51 T CA -1.730 60.411 62.100 0.068 0.000 0.978 51 T CB 2.099 70.998 68.868 0.051 0.000 0.997 51 T HN 0.520 nan 8.240 nan 0.000 0.443 52 P HA 0.319 nan 4.420 nan 0.000 0.279 52 P C -2.218 175.197 177.300 0.191 0.000 1.239 52 P CA -1.543 61.606 63.100 0.082 0.000 0.789 52 P CB 0.985 32.709 31.700 0.040 0.000 0.933 53 P HA 0.047 nan 4.420 nan 0.000 0.222 53 P C 0.084 177.523 177.300 0.233 0.000 1.153 53 P CA 0.860 64.082 63.100 0.203 0.000 0.798 53 P CB 0.458 32.248 31.700 0.151 0.000 0.796 54 L N 0.043 121.413 121.223 0.245 0.000 2.505 54 L HA 0.547 4.887 4.340 0.000 0.000 0.266 54 L C -1.168 175.887 176.870 0.307 0.000 0.954 54 L CA -1.117 53.845 54.840 0.203 0.000 0.852 54 L CB 1.512 43.641 42.059 0.117 0.000 1.282 54 L HN -0.045 nan 8.230 nan 0.000 0.403 55 F N 2.825 122.814 119.950 0.064 0.000 2.779 55 F HA 0.953 5.480 4.527 0.000 0.000 0.316 55 F C -1.265 174.573 175.800 0.063 0.000 1.164 55 F CA -0.813 57.221 58.000 0.056 0.000 0.924 55 F CB 1.394 40.423 39.000 0.049 0.000 1.348 55 F HN 0.582 nan 8.300 nan 0.000 0.467 56 A N 2.647 125.560 122.820 0.155 0.000 2.267 56 A HA 0.678 4.999 4.320 0.000 0.000 0.315 56 A C -0.873 176.806 177.584 0.159 0.000 1.297 56 A CA -0.676 51.393 52.037 0.053 0.000 0.865 56 A CB 0.507 19.549 19.000 0.071 0.000 1.165 56 A HN 0.771 nan 8.150 nan 0.000 0.513 57 M N 2.717 122.372 119.600 0.091 0.000 2.108 57 M HA 0.205 4.685 4.480 0.000 0.000 0.347 57 M C -0.535 175.847 176.300 0.137 0.000 1.326 57 M CA 0.199 55.608 55.300 0.180 0.000 1.126 57 M CB 0.752 33.468 32.600 0.194 0.000 1.606 57 M HN 0.543 nan 8.290 nan 0.000 0.462 58 K N 2.783 123.250 120.400 0.113 0.000 2.281 58 K HA 0.623 4.943 4.320 0.000 0.000 0.272 58 K C 0.469 177.113 176.600 0.073 0.000 1.048 58 K CA -0.168 56.161 56.287 0.070 0.000 0.898 58 K CB 1.312 33.842 32.500 0.051 0.000 1.128 58 K HN 0.875 nan 8.250 nan 0.000 0.460 59 G N 2.424 111.265 108.800 0.068 0.000 2.598 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 59 G C -0.731 174.220 174.900 0.086 0.000 1.302 59 G CA -0.630 44.509 45.100 0.065 0.000 0.903 59 G HN 0.586 nan 8.290 nan 0.000 0.575 60 K N 0.592 121.032 120.400 0.066 0.000 2.237 60 K HA 0.463 4.783 4.320 0.000 0.000 0.283 60 K C -0.052 176.584 176.600 0.061 0.000 1.080 60 K CA 0.401 56.726 56.287 0.062 0.000 0.965 60 K CB -0.076 32.451 32.500 0.045 0.000 1.098 60 K HN 0.449 nan 8.250 nan 0.000 0.434 61 K N 1.504 121.949 120.400 0.074 0.000 2.495 61 K HA 0.364 4.684 4.320 0.000 0.000 0.268 61 K C -1.544 175.099 176.600 0.072 0.000 1.008 61 K CA -0.823 55.508 56.287 0.073 0.000 0.882 61 K CB 1.660 34.219 32.500 0.098 0.000 1.443 61 K HN 0.353 nan 8.250 nan 0.000 0.447 62 E N 1.464 121.699 120.200 0.059 0.000 2.314 62 E HA 0.428 4.779 4.350 0.000 0.000 0.272 62 E C -1.562 175.057 176.600 0.032 0.000 0.884 62 E CA -0.529 55.900 56.400 0.049 0.000 0.753 62 E CB 1.876 31.591 29.700 0.026 0.000 1.213 62 E HN 0.547 nan 8.360 nan 0.000 0.432 63 N N 0.910 119.625 118.700 0.025 0.000 2.264 63 N HA 0.372 5.112 4.740 0.000 0.000 0.288 63 N C -1.840 173.622 175.510 -0.080 0.000 1.094 63 N CA -0.273 52.728 53.050 -0.081 0.000 0.817 63 N CB 2.014 40.357 38.487 -0.240 0.000 1.604 63 N HN 0.200 nan 8.380 nan 0.000 0.473 64 T N 2.930 117.418 114.554 -0.110 0.000 2.753 64 T HA 0.423 4.774 4.350 0.000 0.000 0.297 64 T C 0.189 174.836 174.700 -0.089 0.000 0.981 64 T CA -0.432 61.627 62.100 -0.068 0.000 0.956 64 T CB 0.060 68.900 68.868 -0.048 0.000 0.936 64 T HN 0.249 nan 8.240 nan 0.000 0.463 65 L N 3.647 124.844 121.223 -0.042 0.000 2.464 65 L HA 0.489 4.829 4.340 0.000 0.000 0.264 65 L C 0.870 177.741 176.870 0.002 0.000 1.199 65 L CA -0.372 54.460 54.840 -0.014 0.000 0.818 65 L CB 0.472 42.559 42.059 0.046 0.000 1.102 65 L HN 0.387 nan 8.230 nan 0.000 0.473 66 R N 2.423 122.936 120.500 0.022 0.000 2.502 66 R HA 0.528 4.868 4.340 0.000 0.000 0.300 66 R C -1.221 175.131 176.300 0.087 0.000 0.984 66 R CA -0.602 55.525 56.100 0.045 0.000 0.882 66 R CB 1.884 32.203 30.300 0.032 0.000 1.180 66 R HN 0.483 nan 8.270 nan 0.000 0.444 67 I N 4.988 125.633 120.570 0.125 0.000 2.315 67 I HA 0.281 4.452 4.170 0.000 0.000 0.291 67 I C -0.112 176.190 176.117 0.308 0.000 1.006 67 I CA -0.427 60.985 61.300 0.187 0.000 1.265 67 I CB 0.868 38.971 38.000 0.172 0.000 1.387 67 I HN 0.315 nan 8.210 nan 0.000 0.475 68 L N 4.966 126.335 121.223 0.244 0.000 2.325 68 L HA 0.428 4.768 4.340 0.000 0.000 0.278 68 L C -0.052 176.884 176.870 0.109 0.000 1.023 68 L CA -0.860 54.114 54.840 0.224 0.000 0.811 68 L CB 1.571 43.702 42.059 0.119 0.000 1.249 68 L HN 0.517 nan 8.230 nan 0.000 0.431 69 D N 2.008 122.423 120.400 0.025 0.000 2.424 69 D HA 0.290 4.930 4.640 0.000 0.000 0.244 69 D C 0.017 176.137 176.300 -0.299 0.000 1.134 69 D CA 0.174 53.958 54.000 -0.359 0.000 0.881 69 D CB 1.784 42.477 40.800 -0.179 0.000 1.191 69 D HN 0.670 nan 8.370 nan 0.000 0.445 70 A N 2.531 125.052 122.820 -0.499 0.000 2.568 70 A HA 0.129 4.449 4.320 0.000 0.000 0.287 70 A C 1.215 178.580 177.584 -0.364 0.000 0.967 70 A CA 0.210 52.057 52.037 -0.317 0.000 1.004 70 A CB -0.220 18.648 19.000 -0.221 0.000 1.233 70 A HN 0.569 nan 8.150 nan 0.000 0.513 71 T N -2.643 111.622 114.554 -0.483 0.000 3.009 71 T HA 0.006 4.356 4.350 0.000 0.000 0.258 71 T C 0.763 175.321 174.700 -0.237 0.000 1.063 71 T CA 1.060 62.901 62.100 -0.432 0.000 1.139 71 T CB -0.746 67.740 68.868 -0.637 0.000 0.890 71 T HN 0.578 nan 8.240 nan 0.000 0.471 72 N N 2.520 121.114 118.700 -0.178 0.000 2.754 72 N HA -0.191 4.549 4.740 0.000 0.000 0.248 72 N C -0.553 174.920 175.510 -0.062 0.000 1.093 72 N CA 0.521 53.516 53.050 -0.092 0.000 0.699 72 N CB -2.035 36.406 38.487 -0.075 0.000 1.016 72 N HN 0.617 nan 8.380 nan 0.000 0.552 73 N N -0.990 117.675 118.700 -0.059 0.000 2.754 73 N HA -0.229 4.512 4.740 0.000 0.000 0.248 73 N C -0.743 174.756 175.510 -0.019 0.000 1.093 73 N CA 0.858 53.906 53.050 -0.003 0.000 0.699 73 N CB -0.573 37.932 38.487 0.031 0.000 1.016 73 N HN 0.658 nan 8.380 nan 0.000 0.552 74 Q N 0.256 120.016 119.800 -0.067 0.000 2.268 74 Q HA 0.356 4.696 4.340 0.000 0.000 0.289 74 Q C 0.027 176.006 176.000 -0.035 0.000 0.893 74 Q CA 0.267 56.043 55.803 -0.044 0.000 1.057 74 Q CB 0.705 29.411 28.738 -0.053 0.000 1.173 74 Q HN 0.389 nan 8.270 nan 0.000 0.449 75 L N 0.378 121.590 121.223 -0.018 0.000 2.309 75 L HA 0.561 4.901 4.340 0.000 0.000 0.261 75 L C -2.254 174.673 176.870 0.094 0.000 1.021 75 L CA -2.484 52.374 54.840 0.030 0.000 0.823 75 L CB 1.594 43.633 42.059 -0.034 0.000 1.366 75 L HN -0.023 nan 8.230 nan 0.000 0.423 76 P HA 0.068 nan 4.420 nan 0.000 0.263 76 P C -0.456 176.915 177.300 0.119 0.000 1.195 76 P CA 0.091 63.247 63.100 0.093 0.000 0.762 76 P CB 0.496 32.242 31.700 0.078 0.000 0.799 77 Q N 1.422 121.267 119.800 0.075 0.000 2.398 77 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 77 Q C 1.138 177.146 176.000 0.013 0.000 0.932 77 Q CA 0.747 56.587 55.803 0.061 0.000 0.916 77 Q CB 0.137 28.902 28.738 0.045 0.000 1.024 77 Q HN 0.595 nan 8.270 nan 0.000 0.504 78 D N 0.438 120.836 120.400 -0.003 0.000 2.327 78 D HA -0.060 4.580 4.640 0.000 0.000 0.205 78 D C 0.881 177.129 176.300 -0.087 0.000 0.989 78 D CA 0.481 54.456 54.000 -0.042 0.000 0.873 78 D CB 0.290 41.068 40.800 -0.036 0.000 0.955 78 D HN 0.027 nan 8.370 nan 0.000 0.515 79 R N 0.250 120.707 120.500 -0.072 0.000 2.810 79 R HA 0.345 4.685 4.340 0.000 0.000 0.266 79 R C -0.963 175.303 176.300 -0.057 0.000 1.061 79 R CA -0.587 55.431 56.100 -0.136 0.000 0.943 79 R CB 0.720 30.926 30.300 -0.157 0.000 1.237 79 R HN -0.157 nan 8.270 nan 0.000 0.459 80 E N 0.799 120.944 120.200 -0.092 0.000 2.404 80 E HA 0.257 4.607 4.350 0.000 0.000 0.261 80 E C -0.570 176.212 176.600 0.303 0.000 1.074 80 E CA 0.066 56.525 56.400 0.097 0.000 0.917 80 E CB 0.879 30.628 29.700 0.081 0.000 0.965 80 E HN 0.460 nan 8.360 nan 0.000 0.433 81 S N 1.741 117.705 115.700 0.441 0.000 2.482 81 S HA 0.345 4.815 4.470 0.000 0.000 0.303 81 S C -0.910 173.918 174.600 0.380 0.000 1.091 81 S CA -0.780 57.684 58.200 0.440 0.000 1.057 81 S CB 1.139 64.629 63.200 0.483 0.000 1.031 81 S HN 0.316 nan 8.310 nan 0.000 0.485 82 L N 3.639 124.889 121.223 0.046 0.000 2.264 82 L HA 0.683 5.023 4.340 0.000 0.000 0.289 82 L C -1.545 175.033 176.870 -0.487 0.000 1.044 82 L CA 0.092 54.744 54.840 -0.314 0.000 0.807 82 L CB -0.395 41.275 42.059 -0.649 0.000 1.192 82 L HN 0.584 nan 8.230 nan 0.000 0.425 83 F N 3.092 122.805 119.950 -0.395 0.000 2.654 83 F HA 0.594 5.121 4.527 0.000 0.000 0.334 83 F C -1.013 174.412 175.800 -0.624 0.000 1.078 83 F CA -0.274 57.527 58.000 -0.331 0.000 0.986 83 F CB 1.558 40.404 39.000 -0.258 0.000 1.362 83 F HN 0.360 nan 8.300 nan 0.000 0.498 84 W N 2.270 123.580 121.300 0.017 0.000 2.619 84 W HA 0.598 5.258 4.660 0.000 0.000 0.327 84 W C -0.777 175.651 176.519 -0.151 0.000 1.027 84 W CA -0.693 56.591 57.345 -0.102 0.000 1.233 84 W CB 1.781 31.188 29.460 -0.088 0.000 1.370 84 W HN 0.128 nan 8.180 nan 0.000 0.453 85 M N 4.771 124.365 119.600 -0.009 0.000 2.188 85 M HA 0.401 4.881 4.480 0.000 0.000 0.357 85 M C -0.951 175.218 176.300 -0.218 0.000 1.204 85 M CA 0.191 55.407 55.300 -0.140 0.000 1.095 85 M CB 0.414 32.922 32.600 -0.153 0.000 1.604 85 M HN 0.294 nan 8.290 nan 0.000 0.464 86 N N 4.246 122.654 118.700 -0.486 0.000 2.346 86 N HA 0.539 5.279 4.740 0.000 0.000 0.289 86 N C -1.785 173.326 175.510 -0.666 0.000 1.027 86 N CA -0.430 52.181 53.050 -0.731 0.000 0.864 86 N CB 2.238 39.835 38.487 -1.483 0.000 1.370 86 N HN 0.493 nan 8.380 nan 0.000 0.481 87 V N 1.924 121.603 119.914 -0.392 0.000 2.409 87 V HA 0.312 4.432 4.120 0.000 0.000 0.290 87 V C 0.088 176.087 176.094 -0.157 0.000 1.017 87 V CA -0.780 61.389 62.300 -0.219 0.000 0.841 87 V CB 1.778 33.532 31.823 -0.115 0.000 1.003 87 V HN 0.503 nan 8.190 nan 0.000 0.426 88 K N 3.765 124.127 120.400 -0.064 0.000 2.293 88 K HA 0.756 5.076 4.320 0.000 0.000 0.267 88 K C -0.197 176.404 176.600 0.003 0.000 1.010 88 K CA -0.396 55.909 56.287 0.031 0.000 0.875 88 K CB 1.337 33.982 32.500 0.241 0.000 1.106 88 K HN 0.806 nan 8.250 nan 0.000 0.450 89 A N 6.161 128.959 122.820 -0.037 0.000 2.252 89 A HA 0.445 4.765 4.320 0.000 0.000 0.309 89 A C -0.502 177.147 177.584 0.108 0.000 1.285 89 A CA -0.698 51.309 52.037 -0.051 0.000 0.900 89 A CB 0.012 18.840 19.000 -0.287 0.000 1.157 89 A HN 0.798 nan 8.150 nan 0.000 0.536 90 I N 5.362 126.025 120.570 0.156 0.000 2.354 90 I HA 0.287 4.457 4.170 0.000 0.000 0.286 90 I C -2.140 174.065 176.117 0.147 0.000 1.007 90 I CA -2.272 59.111 61.300 0.138 0.000 1.167 90 I CB 2.189 40.229 38.000 0.066 0.000 1.320 90 I HN 0.448 nan 8.210 nan 0.000 0.458 91 P HA 0.038 nan 4.420 nan 0.000 0.271 91 P C -0.344 176.892 177.300 -0.107 0.000 1.233 91 P CA -0.167 62.853 63.100 -0.134 0.000 0.764 91 P CB 0.803 32.423 31.700 -0.133 0.000 0.825 92 S N 5.088 120.704 115.700 -0.140 0.000 2.452 92 S HA 0.429 4.899 4.470 0.000 0.000 0.284 92 S C 0.500 175.050 174.600 -0.084 0.000 1.171 92 S CA -0.729 57.422 58.200 -0.081 0.000 1.064 92 S CB 0.123 63.285 63.200 -0.062 0.000 0.967 92 S HN 0.216 nan 8.310 nan 0.000 0.484 101 N N 2.738 121.435 118.700 -0.004 0.000 2.691 101 N HA -0.146 4.595 4.740 0.000 0.000 0.277 101 N C -0.785 174.724 175.510 -0.003 0.000 1.029 101 N CA 1.959 55.007 53.050 -0.003 0.000 0.798 101 N CB -0.907 37.578 38.487 -0.003 0.000 0.922 101 N HN 0.462 nan 8.380 nan 0.000 0.562 102 T N -2.417 112.135 114.554 -0.003 0.000 2.855 102 T HA 0.557 4.908 4.350 0.000 0.000 0.281 102 T C -0.004 174.695 174.700 -0.001 0.000 1.007 102 T CA -1.116 60.982 62.100 -0.003 0.000 1.009 102 T CB 2.109 70.974 68.868 -0.005 0.000 0.983 102 T HN 0.177 nan 8.240 nan 0.000 0.455 103 L N 2.889 124.112 121.223 0.001 0.000 2.259 103 L HA 0.500 4.840 4.340 0.000 0.000 0.288 103 L C -0.042 176.831 176.870 0.004 0.000 1.051 103 L CA -0.097 54.745 54.840 0.003 0.000 0.824 103 L CB 0.687 42.748 42.059 0.003 0.000 1.206 103 L HN 0.887 nan 8.230 nan 0.000 0.429 104 Q N 4.125 123.928 119.800 0.005 0.000 2.293 104 Q HA 0.589 4.929 4.340 0.000 0.000 0.261 104 Q C -1.402 174.608 176.000 0.016 0.000 0.960 104 Q CA -0.581 55.227 55.803 0.008 0.000 0.882 104 Q CB 1.467 30.206 28.738 0.001 0.000 1.275 104 Q HN 0.744 nan 8.270 nan 0.000 0.445 105 L N 2.022 123.260 121.223 0.026 0.000 2.334 105 L HA 0.787 5.127 4.340 0.000 0.000 0.275 105 L C -0.369 176.533 176.870 0.053 0.000 1.036 105 L CA -0.916 53.944 54.840 0.034 0.000 0.807 105 L CB 1.714 43.791 42.059 0.031 0.000 1.231 105 L HN 0.659 nan 8.230 nan 0.000 0.438 106 A N 3.330 126.181 122.820 0.051 0.000 2.325 106 A HA 0.786 5.106 4.320 0.000 0.000 0.333 106 A C -0.706 176.907 177.584 0.048 0.000 1.155 106 A CA -0.548 51.529 52.037 0.067 0.000 0.814 106 A CB 1.011 20.049 19.000 0.064 0.000 1.206 106 A HN 0.465 nan 8.150 nan 0.000 0.482 107 I N 2.178 122.769 120.570 0.036 0.000 2.378 107 I HA 0.379 4.550 4.170 0.000 0.000 0.291 107 I C -0.392 175.714 176.117 -0.018 0.000 0.992 107 I CA -0.419 60.880 61.300 -0.002 0.000 1.154 107 I CB 1.012 38.992 38.000 -0.034 0.000 1.315 107 I HN 0.475 nan 8.210 nan 0.000 0.448 108 I N 4.714 125.272 120.570 -0.019 0.000 2.339 108 I HA 0.252 4.422 4.170 0.000 0.000 0.290 108 I C 0.167 176.240 176.117 -0.074 0.000 0.994 108 I CA -0.198 61.073 61.300 -0.048 0.000 1.191 108 I CB 1.546 39.531 38.000 -0.025 0.000 1.343 108 I HN 0.495 nan 8.210 nan 0.000 0.458 109 S N 6.676 122.317 115.700 -0.098 0.000 2.480 109 S HA 0.504 4.974 4.470 0.000 0.000 0.286 109 S C -0.260 174.276 174.600 -0.106 0.000 1.180 109 S CA -0.627 57.522 58.200 -0.086 0.000 1.075 109 S CB 1.257 64.409 63.200 -0.079 0.000 0.996 109 S HN 0.531 nan 8.310 nan 0.000 0.487 110 R N 3.325 123.785 120.500 -0.067 0.000 2.476 110 R HA 0.641 4.981 4.340 0.000 0.000 0.305 110 R C -1.010 175.338 176.300 0.081 0.000 0.965 110 R CA -0.538 55.541 56.100 -0.035 0.000 0.867 110 R CB 0.494 30.746 30.300 -0.080 0.000 1.176 110 R HN 0.806 nan 8.270 nan 0.000 0.447 111 I N -0.207 120.418 120.570 0.091 0.000 2.828 111 I HA 0.544 4.714 4.170 0.000 0.000 0.302 111 I C -0.922 175.139 176.117 -0.093 0.000 1.101 111 I CA -1.397 59.926 61.300 0.039 0.000 1.031 111 I CB 2.384 40.347 38.000 -0.062 0.000 1.231 111 I HN 0.394 nan 8.210 nan 0.000 0.427 112 K N 3.230 123.397 120.400 -0.389 0.000 2.401 112 K HA 0.353 4.673 4.320 0.000 0.000 0.278 112 K C -0.879 175.268 176.600 -0.755 0.000 1.018 112 K CA -0.298 55.428 56.287 -0.934 0.000 0.981 112 K CB 0.859 32.656 32.500 -1.172 0.000 0.933 112 K HN 0.444 nan 8.250 nan 0.000 0.477 113 L N 4.678 125.459 121.223 -0.737 0.000 2.353 113 L HA 0.299 4.639 4.340 0.000 0.000 0.270 113 L C -1.739 174.928 176.870 -0.339 0.000 1.003 113 L CA -0.537 54.021 54.840 -0.469 0.000 0.862 113 L CB 0.328 42.155 42.059 -0.386 0.000 1.221 113 L HN 0.405 nan 8.230 nan 0.000 0.430 114 Y N 4.304 124.535 120.300 -0.116 0.000 2.350 114 Y HA 0.273 4.824 4.550 0.001 0.000 0.340 114 Y C -0.419 175.570 175.900 0.148 0.000 1.006 114 Y CA -0.445 57.657 58.100 0.002 0.000 1.166 114 Y CB 0.604 39.064 38.460 0.001 0.000 1.168 114 Y HN 0.532 nan 8.280 nan 0.000 0.502 115 Y N 4.840 125.331 120.300 0.318 0.000 2.404 115 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 115 Y C 0.031 176.080 175.900 0.249 0.000 0.995 115 Y CA -0.800 57.478 58.100 0.298 0.000 1.201 115 Y CB 0.389 39.058 38.460 0.348 0.000 1.151 115 Y HN 0.581 nan 8.280 nan 0.000 0.517 116 R N 8.568 128.920 120.500 -0.245 0.000 2.246 116 R HA 0.457 4.798 4.340 0.000 0.000 0.332 116 R C -2.856 173.224 176.300 -0.367 0.000 0.974 116 R CA -2.121 53.863 56.100 -0.194 0.000 0.837 116 R CB 0.894 31.169 30.300 -0.041 0.000 1.145 116 R HN 0.440 nan 8.270 nan 0.000 0.467 117 P HA 0.094 nan 4.420 nan 0.000 0.272 117 P C -0.939 176.298 177.300 -0.104 0.000 1.230 117 P CA -0.250 62.752 63.100 -0.163 0.000 0.788 117 P CB 0.933 32.611 31.700 -0.036 0.000 0.949 118 A N 1.648 124.433 122.820 -0.058 0.000 2.313 118 A HA 0.268 4.588 4.320 0.000 0.000 0.261 118 A C 0.057 177.629 177.584 -0.020 0.000 1.090 118 A CA -0.319 51.700 52.037 -0.029 0.000 0.807 118 A CB -0.547 18.448 19.000 -0.009 0.000 1.055 118 A HN 0.632 nan 8.150 nan 0.000 0.492 119 K N -0.853 119.542 120.400 -0.009 0.000 3.244 119 K HA -0.150 4.171 4.320 0.000 0.000 0.270 119 K C -0.938 175.654 176.600 -0.014 0.000 1.016 119 K CA 0.406 56.690 56.287 -0.004 0.000 0.754 119 K CB -1.810 30.689 32.500 -0.002 0.000 1.326 119 K HN 0.533 nan 8.250 nan 0.000 0.465 120 L N -0.065 121.148 121.223 -0.017 0.000 2.334 120 L HA 0.326 4.667 4.340 0.000 0.000 0.277 120 L C 1.805 178.682 176.870 0.012 0.000 1.075 120 L CA -0.023 54.797 54.840 -0.033 0.000 0.804 120 L CB 1.264 43.267 42.059 -0.094 0.000 1.174 120 L HN 0.343 nan 8.230 nan 0.000 0.438 121 A N 3.502 126.326 122.820 0.006 0.000 1.835 121 A HA -0.074 4.246 4.320 0.000 0.000 0.215 121 A C 0.807 178.422 177.584 0.052 0.000 1.199 121 A CA 0.905 52.956 52.037 0.022 0.000 0.615 121 A CB -0.344 18.662 19.000 0.010 0.000 0.838 121 A HN 0.509 nan 8.150 nan 0.000 0.444 122 L N 1.382 122.652 121.223 0.080 0.000 2.410 122 L HA 0.336 4.676 4.340 0.000 0.000 0.273 122 L C -2.383 174.601 176.870 0.191 0.000 1.152 122 L CA -1.821 53.091 54.840 0.119 0.000 0.855 122 L CB 0.468 42.611 42.059 0.141 0.000 1.129 122 L HN 0.080 nan 8.230 nan 0.000 0.463 123 P HA 0.279 nan 4.420 nan 0.000 0.274 123 P C -2.262 174.947 177.300 -0.151 0.000 1.246 123 P CA -1.206 61.917 63.100 0.038 0.000 0.795 123 P CB 0.142 31.844 31.700 0.003 0.000 1.006 124 P HA -0.182 nan 4.420 nan 0.000 0.215 124 P C 1.041 178.116 177.300 -0.376 0.000 1.157 124 P CA 1.511 64.172 63.100 -0.733 0.000 0.863 124 P CB -0.326 31.065 31.700 -0.515 0.000 0.787 125 D N 0.203 120.491 120.400 -0.186 0.000 2.190 125 D HA -0.228 4.412 4.640 0.000 0.000 0.200 125 D C 1.387 177.641 176.300 -0.077 0.000 0.992 125 D CA 1.233 55.175 54.000 -0.096 0.000 0.854 125 D CB -0.924 39.851 40.800 -0.042 0.000 0.936 125 D HN 0.320 nan 8.370 nan 0.000 0.462 126 Q N -0.192 119.563 119.800 -0.076 0.000 2.403 126 Q HA 0.304 4.644 4.340 0.000 0.000 0.203 126 Q C 1.874 177.858 176.000 -0.027 0.000 0.932 126 Q CA 0.349 56.131 55.803 -0.034 0.000 0.945 126 Q CB 0.487 29.218 28.738 -0.012 0.000 1.045 126 Q HN 0.389 nan 8.270 nan 0.000 0.511 127 A N 0.654 123.429 122.820 -0.075 0.000 1.970 127 A HA 0.077 4.397 4.320 0.000 0.000 0.216 127 A C 2.193 179.780 177.584 0.005 0.000 1.170 127 A CA 1.114 53.129 52.037 -0.037 0.000 0.645 127 A CB -0.294 18.634 19.000 -0.120 0.000 0.816 127 A HN 0.374 nan 8.150 nan 0.000 0.447 128 A N 1.190 124.018 122.820 0.013 0.000 1.877 128 A HA -0.181 4.140 4.320 0.000 0.000 0.216 128 A C 1.942 179.630 177.584 0.173 0.000 1.186 128 A CA 1.599 53.696 52.037 0.100 0.000 0.620 128 A CB -0.597 18.450 19.000 0.078 0.000 0.822 128 A HN 0.727 nan 8.150 nan 0.000 0.443 129 E N -0.534 119.730 120.200 0.107 0.000 2.472 129 E HA -0.134 4.217 4.350 0.000 0.000 0.200 129 E C 0.708 177.376 176.600 0.114 0.000 1.046 129 E CA 0.754 57.230 56.400 0.127 0.000 0.871 129 E CB -0.104 29.634 29.700 0.063 0.000 0.806 129 E HN 0.367 nan 8.360 nan 0.000 0.533 130 K N 0.771 121.212 120.400 0.068 0.000 2.444 130 K HA 0.123 4.443 4.320 0.000 0.000 0.193 130 K C 0.583 177.166 176.600 -0.028 0.000 1.024 130 K CA -0.233 56.068 56.287 0.023 0.000 1.077 130 K CB -0.102 32.404 32.500 0.008 0.000 0.833 130 K HN 0.163 nan 8.250 nan 0.000 0.517 131 L N 2.422 123.616 121.223 -0.047 0.000 2.455 131 L HA 0.031 4.371 4.340 0.000 0.000 0.272 131 L C -0.003 176.660 176.870 -0.345 0.000 1.174 131 L CA 0.558 55.236 54.840 -0.269 0.000 0.869 131 L CB 0.310 42.093 42.059 -0.460 0.000 1.130 131 L HN -0.042 nan 8.230 nan 0.000 0.474 132 R N 3.943 124.166 120.500 -0.461 0.000 2.888 132 R HA 0.578 4.919 4.340 0.000 0.000 0.266 132 R C -1.240 174.691 176.300 -0.615 0.000 1.020 132 R CA -0.634 55.260 56.100 -0.344 0.000 0.963 132 R CB 1.586 31.809 30.300 -0.129 0.000 1.197 132 R HN 0.481 nan 8.270 nan 0.000 0.481 133 F N -0.269 119.645 119.950 -0.059 0.000 2.631 133 F HA 0.579 5.106 4.527 0.000 0.000 0.328 133 F C 0.530 176.311 175.800 -0.031 0.000 1.067 133 F CA -0.877 57.091 58.000 -0.054 0.000 0.969 133 F CB 1.687 40.658 39.000 -0.049 0.000 1.332 133 F HN 0.093 nan 8.300 nan 0.000 0.490 134 R N 1.743 122.355 120.500 0.188 0.000 2.921 134 R HA 0.257 4.597 4.340 0.000 0.000 0.269 134 R C -1.292 175.058 176.300 0.084 0.000 1.696 134 R CA -0.578 55.579 56.100 0.096 0.000 1.161 134 R CB 0.988 31.316 30.300 0.046 0.000 1.337 134 R HN 0.793 nan 8.270 nan 0.000 0.496 135 R N 2.412 122.954 120.500 0.070 0.000 2.248 135 R HA 0.262 4.602 4.340 0.000 0.000 0.328 135 R C -1.177 175.140 176.300 0.029 0.000 1.067 135 R CA 0.343 56.469 56.100 0.042 0.000 0.924 135 R CB 0.656 30.968 30.300 0.021 0.000 1.013 135 R HN 0.693 nan 8.270 nan 0.000 0.454 136 S N 2.633 118.348 115.700 0.025 0.000 2.543 136 S HA 0.650 5.121 4.470 0.000 0.000 0.274 136 S C -0.384 174.226 174.600 0.016 0.000 1.149 136 S CA -0.540 57.671 58.200 0.019 0.000 0.866 136 S CB 1.476 64.687 63.200 0.018 0.000 1.111 136 S HN 1.013 nan 8.310 nan 0.000 0.457 137 A N 2.325 125.152 122.820 0.012 0.000 5.700 137 A HA -0.197 4.123 4.320 0.000 0.000 0.288 137 A C 0.069 177.659 177.584 0.011 0.000 2.009 137 A CA 1.010 53.053 52.037 0.011 0.000 0.716 137 A CB -1.791 17.216 19.000 0.011 0.000 1.208 137 A HN 1.199 nan 8.150 nan 0.000 0.371 138 N N 0.837 119.543 118.700 0.011 0.000 3.170 138 N HA 0.523 5.263 4.740 0.000 0.000 0.305 138 N C -0.675 174.845 175.510 0.015 0.000 1.499 138 N CA 0.799 53.856 53.050 0.012 0.000 1.110 138 N CB 0.345 38.838 38.487 0.010 0.000 1.390 138 N HN 1.162 nan 8.380 nan 0.000 0.508 139 S N -0.693 115.019 115.700 0.019 0.000 2.611 139 S HA 0.657 5.127 4.470 0.000 0.000 0.268 139 S C -1.651 172.969 174.600 0.035 0.000 1.156 139 S CA -0.927 57.288 58.200 0.025 0.000 0.817 139 S CB 1.836 65.050 63.200 0.023 0.000 1.122 139 S HN 0.063 nan 8.310 nan 0.000 0.466 140 L N 1.202 122.454 121.223 0.048 0.000 2.541 140 L HA 0.620 4.960 4.340 0.000 0.000 0.266 140 L C -0.804 176.115 176.870 0.082 0.000 0.966 140 L CA 0.227 55.113 54.840 0.077 0.000 0.871 140 L CB 1.808 43.924 42.059 0.094 0.000 1.232 140 L HN 0.942 nan 8.230 nan 0.000 0.408 141 T N 5.473 120.067 114.554 0.067 0.000 2.856 141 T HA 0.618 4.968 4.350 0.000 0.000 0.292 141 T C -0.387 174.309 174.700 -0.007 0.000 0.980 141 T CA -0.108 62.006 62.100 0.025 0.000 1.091 141 T CB 0.685 69.554 68.868 0.003 0.000 0.936 141 T HN 0.315 nan 8.240 nan 0.000 0.503 142 L N 3.935 125.107 121.223 -0.085 0.000 2.296 142 L HA 0.533 4.873 4.340 0.000 0.000 0.286 142 L C -0.078 176.646 176.870 -0.243 0.000 1.023 142 L CA -0.227 54.450 54.840 -0.272 0.000 0.812 142 L CB 1.040 42.939 42.059 -0.267 0.000 1.223 142 L HN 0.551 nan 8.230 nan 0.000 0.421 143 I N 3.036 123.424 120.570 -0.303 0.000 2.377 143 I HA 0.348 4.519 4.170 0.000 0.000 0.293 143 I C -0.252 175.733 176.117 -0.220 0.000 0.987 143 I CA -0.491 60.684 61.300 -0.207 0.000 1.185 143 I CB 1.698 39.604 38.000 -0.156 0.000 1.341 143 I HN 0.565 nan 8.210 nan 0.000 0.455 144 N N 8.722 127.324 118.700 -0.164 0.000 2.623 144 N HA 0.331 5.071 4.740 0.000 0.000 0.256 144 N C -2.147 173.296 175.510 -0.113 0.000 1.045 144 N CA -2.227 50.737 53.050 -0.144 0.000 0.863 144 N CB 1.801 40.201 38.487 -0.145 0.000 1.182 144 N HN 0.231 nan 8.380 nan 0.000 0.523 145 P HA 0.037 nan 4.420 nan 0.000 0.249 145 P C 0.265 177.531 177.300 -0.057 0.000 1.229 145 P CA 0.312 63.371 63.100 -0.069 0.000 0.788 145 P CB -0.065 31.604 31.700 -0.052 0.000 1.072 146 T N -2.270 112.259 114.554 -0.043 0.000 2.849 146 T HA 0.277 4.627 4.350 0.000 0.000 0.284 146 T C -1.845 172.801 174.700 -0.089 0.000 1.004 146 T CA -1.836 60.263 62.100 -0.002 0.000 1.021 146 T CB 0.743 69.684 68.868 0.122 0.000 1.013 146 T HN -0.104 nan 8.240 nan 0.000 0.527 147 P HA 0.175 nan 4.420 nan 0.000 0.255 147 P C -0.935 176.053 177.300 -0.520 0.000 1.301 147 P CA -0.050 62.834 63.100 -0.359 0.000 0.817 147 P CB -0.387 31.055 31.700 -0.429 0.000 1.259 148 Y N -1.047 119.152 120.300 -0.167 0.000 2.409 148 Y HA 0.359 4.910 4.550 0.000 0.000 0.339 148 Y C 0.667 176.410 175.900 -0.262 0.000 1.033 148 Y CA -1.256 56.725 58.100 -0.198 0.000 1.094 148 Y CB 0.754 39.122 38.460 -0.153 0.000 1.210 148 Y HN -0.205 nan 8.280 nan 0.000 0.456 149 Y N 3.209 123.356 120.300 -0.255 0.000 2.569 149 Y HA 0.145 4.696 4.550 0.001 0.000 0.332 149 Y C -0.079 175.720 175.900 -0.169 0.000 1.120 149 Y CA 0.322 58.262 58.100 -0.267 0.000 1.416 149 Y CB 0.143 38.308 38.460 -0.493 0.000 1.210 149 Y HN 0.358 nan 8.280 nan 0.000 0.528 150 L N 4.296 125.549 121.223 0.050 0.000 2.264 150 L HA 0.295 4.635 4.340 0.000 0.000 0.289 150 L C 0.079 177.013 176.870 0.106 0.000 1.044 150 L CA -0.389 54.484 54.840 0.055 0.000 0.807 150 L CB 0.967 43.030 42.059 0.008 0.000 1.192 150 L HN 0.567 nan 8.230 nan 0.000 0.425 151 T N 3.189 117.818 114.554 0.126 0.000 2.997 151 T HA 0.231 4.581 4.350 0.000 0.000 0.311 151 T C 0.205 174.980 174.700 0.124 0.000 1.079 151 T CA -0.349 61.834 62.100 0.138 0.000 0.982 151 T CB 0.211 69.168 68.868 0.148 0.000 1.032 151 T HN 0.151 nan 8.240 nan 0.000 0.581 152 V N 3.615 123.599 119.914 0.116 0.000 2.530 152 V HA 0.523 4.643 4.120 0.000 0.000 0.282 152 V C 0.758 176.938 176.094 0.143 0.000 1.048 152 V CA -0.195 62.190 62.300 0.143 0.000 0.997 152 V CB 1.305 33.184 31.823 0.093 0.000 0.987 152 V HN 0.792 nan 8.190 nan 0.000 0.477 153 T N 2.779 117.433 114.554 0.166 0.000 2.864 153 T HA 0.418 4.768 4.350 0.000 0.000 0.299 153 T C -0.509 174.270 174.700 0.133 0.000 1.166 153 T CA -0.431 61.746 62.100 0.128 0.000 1.007 153 T CB 1.225 70.152 68.868 0.099 0.000 1.219 153 T HN 0.886 nan 8.240 nan 0.000 0.506 154 E N 0.777 121.035 120.200 0.098 0.000 2.230 154 E HA -0.189 4.161 4.350 0.000 0.000 0.206 154 E C -0.960 175.704 176.600 0.108 0.000 1.309 154 E CA 0.026 56.475 56.400 0.082 0.000 0.697 154 E CB -1.007 28.729 29.700 0.061 0.000 1.146 154 E HN 0.304 nan 8.360 nan 0.000 0.363 155 L N 2.032 123.324 121.223 0.114 0.000 2.282 155 L HA 0.264 4.605 4.340 0.000 0.000 0.287 155 L C -0.528 176.378 176.870 0.061 0.000 1.075 155 L CA -0.263 54.652 54.840 0.126 0.000 0.839 155 L CB 0.585 42.728 42.059 0.141 0.000 1.219 155 L HN 0.032 nan 8.230 nan 0.000 0.434 156 N N 4.355 123.077 118.700 0.037 0.000 2.501 156 N HA 0.485 5.225 4.740 0.000 0.000 0.245 156 N C -0.303 175.186 175.510 -0.035 0.000 0.974 156 N CA -0.187 52.865 53.050 0.004 0.000 0.941 156 N CB 1.743 40.233 38.487 0.005 0.000 1.122 156 N HN 0.615 nan 8.380 nan 0.000 0.507 157 A N 1.997 124.794 122.820 -0.037 0.000 2.915 157 A HA 0.579 4.899 4.320 0.000 0.000 0.292 157 A C 1.367 178.929 177.584 -0.038 0.000 1.632 157 A CA 0.400 52.404 52.037 -0.056 0.000 1.337 157 A CB -1.253 17.721 19.000 -0.043 0.000 1.111 157 A HN 0.840 nan 8.150 nan 0.000 0.569 158 G N 1.681 110.457 108.800 -0.040 0.000 2.588 158 G HA2 -0.348 3.612 3.960 0.000 0.000 0.273 158 G HA3 -0.348 3.612 3.960 0.000 0.000 0.273 158 G C 1.275 176.164 174.900 -0.017 0.000 1.211 158 G CA 1.050 46.134 45.100 -0.027 0.000 0.958 158 G HN 1.677 nan 8.290 nan 0.000 0.543 159 T N -0.986 113.561 114.554 -0.012 0.000 3.037 159 T HA 0.330 4.680 4.350 0.000 0.000 0.252 159 T C 1.212 175.910 174.700 -0.003 0.000 1.073 159 T CA 0.897 62.993 62.100 -0.006 0.000 1.091 159 T CB 0.150 69.016 68.868 -0.004 0.000 0.935 159 T HN 0.494 nan 8.240 nan 0.000 0.488 160 R N 2.451 122.948 120.500 -0.004 0.000 2.399 160 R HA 0.272 4.612 4.340 0.000 0.000 0.324 160 R C -0.788 175.514 176.300 0.003 0.000 1.030 160 R CA -0.044 56.056 56.100 -0.000 0.000 0.984 160 R CB 0.256 30.555 30.300 -0.002 0.000 0.961 160 R HN 0.240 nan 8.270 nan 0.000 0.433 161 V N 7.051 126.971 119.914 0.010 0.000 2.405 161 V HA 0.127 4.247 4.120 0.000 0.000 0.264 161 V C 1.160 177.268 176.094 0.023 0.000 1.048 161 V CA -0.141 62.170 62.300 0.018 0.000 0.966 161 V CB 0.550 32.385 31.823 0.020 0.000 1.015 161 V HN 0.528 nan 8.190 nan 0.000 0.477 162 L N 3.545 124.785 121.223 0.029 0.000 2.490 162 L HA 0.408 4.748 4.340 0.000 0.000 0.245 162 L C 0.882 177.778 176.870 0.044 0.000 1.185 162 L CA -0.635 54.226 54.840 0.035 0.000 0.813 162 L CB 0.503 42.585 42.059 0.038 0.000 1.233 162 L HN 0.551 nan 8.230 nan 0.000 0.489 163 E N 0.411 120.638 120.200 0.046 0.000 2.408 163 E HA 0.051 4.401 4.350 0.000 0.000 0.259 163 E C -0.678 175.960 176.600 0.064 0.000 1.110 163 E CA -0.511 55.918 56.400 0.049 0.000 0.929 163 E CB 0.357 30.084 29.700 0.045 0.000 0.971 163 E HN 0.359 nan 8.360 nan 0.000 0.438 164 N N 0.162 118.901 118.700 0.065 0.000 2.444 164 N HA 0.349 5.089 4.740 0.000 0.000 0.255 164 N C -0.848 174.710 175.510 0.080 0.000 1.255 164 N CA 0.026 53.123 53.050 0.078 0.000 0.933 164 N CB 1.099 39.632 38.487 0.076 0.000 1.143 164 N HN 0.485 nan 8.380 nan 0.000 0.453 165 A N 0.421 123.295 122.820 0.089 0.000 2.539 165 A HA 0.582 4.903 4.320 0.000 0.000 0.296 165 A C -1.462 176.181 177.584 0.100 0.000 1.073 165 A CA -0.581 51.506 52.037 0.084 0.000 0.700 165 A CB 1.216 20.255 19.000 0.065 0.000 1.296 165 A HN 0.473 nan 8.150 nan 0.000 0.405 166 L N 2.602 123.894 121.223 0.115 0.000 2.356 166 L HA 0.548 4.889 4.340 0.000 0.000 0.264 166 L C -1.050 175.906 176.870 0.143 0.000 1.029 166 L CA -0.262 54.673 54.840 0.158 0.000 0.897 166 L CB 1.113 43.295 42.059 0.206 0.000 1.256 166 L HN 0.405 nan 8.230 nan 0.000 0.444 167 V N 7.233 127.196 119.914 0.082 0.000 2.427 167 V HA 0.351 4.471 4.120 0.000 0.000 0.268 167 V C -1.811 174.258 176.094 -0.042 0.000 1.046 167 V CA -1.340 60.962 62.300 0.003 0.000 0.970 167 V CB 0.496 32.276 31.823 -0.071 0.000 1.001 167 V HN 0.620 nan 8.190 nan 0.000 0.476 168 P HA 0.175 nan 4.420 nan 0.000 0.271 168 P C -2.584 174.445 177.300 -0.452 0.000 1.233 168 P CA -1.258 61.604 63.100 -0.398 0.000 0.789 168 P CB -0.214 31.354 31.700 -0.220 0.000 0.951 169 P HA 0.101 nan 4.420 nan 0.000 0.276 169 P C 0.079 177.223 177.300 -0.261 0.000 1.230 169 P CA 0.209 63.064 63.100 -0.408 0.000 0.776 169 P CB 0.169 31.595 31.700 -0.457 0.000 0.888 170 M N -0.167 119.325 119.600 -0.181 0.000 2.393 170 M HA -0.201 4.279 4.480 0.000 0.000 0.201 170 M C 0.515 176.745 176.300 -0.118 0.000 0.403 170 M CA 1.066 56.289 55.300 -0.129 0.000 0.471 170 M CB -2.267 30.265 32.600 -0.113 0.000 1.669 170 M HN 0.680 nan 8.290 nan 0.000 0.864 171 G N -0.231 108.491 108.800 -0.130 0.000 2.870 171 G HA2 0.816 4.776 3.960 0.000 0.000 0.299 171 G HA3 0.816 4.776 3.960 0.000 0.000 0.299 171 G C -1.363 173.478 174.900 -0.099 0.000 1.324 171 G CA -0.693 44.344 45.100 -0.105 0.000 0.808 171 G HN 0.308 nan 8.290 nan 0.000 0.535 172 E N -1.149 119.006 120.200 -0.075 0.000 2.410 172 E HA 0.670 5.020 4.350 0.000 0.000 0.269 172 E C -1.419 175.154 176.600 -0.045 0.000 0.937 172 E CA -0.878 55.481 56.400 -0.069 0.000 0.793 172 E CB 2.412 32.080 29.700 -0.054 0.000 1.314 172 E HN 0.383 nan 8.360 nan 0.000 0.447 173 S N 0.500 116.175 115.700 -0.042 0.000 2.562 173 S HA 0.377 4.848 4.470 0.000 0.000 0.274 173 S C -1.418 173.180 174.600 -0.004 0.000 1.160 173 S CA -0.634 57.559 58.200 -0.011 0.000 0.933 173 S CB 1.274 64.473 63.200 -0.001 0.000 1.100 173 S HN 0.528 nan 8.310 nan 0.000 0.468 174 T N 1.045 115.607 114.554 0.013 0.000 2.823 174 T HA 0.803 5.154 4.350 0.000 0.000 0.279 174 T C 0.094 174.813 174.700 0.033 0.000 0.998 174 T CA -0.633 61.480 62.100 0.022 0.000 0.994 174 T CB 1.089 69.968 68.868 0.018 0.000 0.960 174 T HN 1.101 nan 8.240 nan 0.000 0.448 175 V N -0.273 119.666 119.914 0.042 0.000 3.113 175 V HA 0.722 4.842 4.120 0.000 0.000 0.316 175 V C -0.021 176.095 176.094 0.037 0.000 1.125 175 V CA -1.428 60.898 62.300 0.043 0.000 1.026 175 V CB 1.836 33.692 31.823 0.054 0.000 1.080 175 V HN 1.068 nan 8.190 nan 0.000 0.444 176 K N 1.528 121.947 120.400 0.032 0.000 2.326 176 K HA 0.449 4.769 4.320 0.000 0.000 0.275 176 K C -1.461 175.154 176.600 0.025 0.000 1.018 176 K CA -0.199 56.103 56.287 0.025 0.000 0.962 176 K CB 1.088 33.601 32.500 0.022 0.000 0.953 176 K HN 0.798 nan 8.250 nan 0.000 0.475 177 L N 6.670 127.905 121.223 0.020 0.000 2.476 177 L HA 0.438 4.778 4.340 0.000 0.000 0.269 177 L C -2.698 174.179 176.870 0.011 0.000 0.965 177 L CA -1.663 53.187 54.840 0.016 0.000 0.845 177 L CB 2.187 44.257 42.059 0.018 0.000 1.259 177 L HN 0.483 nan 8.230 nan 0.000 0.403 178 P HA 0.296 nan 4.420 nan 0.000 0.287 178 P C -0.143 177.159 177.300 0.003 0.000 1.281 178 P CA -0.180 62.924 63.100 0.006 0.000 0.781 178 P CB 1.570 33.273 31.700 0.005 0.000 0.903 179 S N 1.507 117.209 115.700 0.003 0.000 2.383 179 S HA -0.111 4.359 4.470 0.000 0.000 0.227 179 S C 0.814 175.413 174.600 -0.000 0.000 1.026 179 S CA 1.128 59.328 58.200 0.001 0.000 0.981 179 S CB -0.672 62.529 63.200 0.002 0.000 0.818 179 S HN 0.659 nan 8.310 nan 0.000 0.472 180 D N 1.919 122.319 120.400 0.001 0.000 2.597 180 D HA 0.433 5.074 4.640 0.000 0.000 0.228 180 D C 0.013 176.313 176.300 -0.001 0.000 1.120 180 D CA 0.118 54.118 54.000 0.000 0.000 1.083 180 D CB -0.244 40.557 40.800 0.001 0.000 1.116 180 D HN 0.263 nan 8.370 nan 0.000 0.487 181 A N 0.587 123.405 122.820 -0.003 0.000 2.506 181 A HA 0.736 5.056 4.320 0.000 0.000 0.305 181 A C 0.313 177.892 177.584 -0.008 0.000 1.166 181 A CA -0.541 51.493 52.037 -0.004 0.000 0.638 181 A CB 0.421 19.419 19.000 -0.004 0.000 1.336 181 A HN 0.406 nan 8.150 nan 0.000 0.493 182 G N -0.867 107.927 108.800 -0.010 0.000 2.583 182 G HA2 0.426 4.386 3.960 0.000 0.000 0.275 182 G HA3 0.426 4.386 3.960 0.000 0.000 0.275 182 G C 0.860 175.748 174.900 -0.019 0.000 1.342 182 G CA 0.863 45.954 45.100 -0.014 0.000 1.030 182 G HN 1.174 nan 8.290 nan 0.000 0.520 183 S N -1.663 114.023 115.700 -0.023 0.000 2.877 183 S HA 0.114 4.584 4.470 0.000 0.000 0.230 183 S C 0.927 175.503 174.600 -0.041 0.000 0.999 183 S CA -0.286 57.898 58.200 -0.027 0.000 0.866 183 S CB -0.409 62.780 63.200 -0.019 0.000 0.819 183 S HN 0.602 nan 8.310 nan 0.000 0.607 184 N N 1.164 119.839 118.700 -0.041 0.000 2.518 184 N HA 0.304 5.044 4.740 0.000 0.000 0.283 184 N C -1.087 174.375 175.510 -0.080 0.000 1.119 184 N CA -0.064 52.953 53.050 -0.054 0.000 0.983 184 N CB 0.601 39.067 38.487 -0.036 0.000 1.139 184 N HN 0.332 nan 8.380 nan 0.000 0.465 185 I N 1.816 122.310 120.570 -0.127 0.000 2.385 185 I HA 0.198 4.369 4.170 0.000 0.000 0.294 185 I C 0.260 176.315 176.117 -0.104 0.000 0.988 185 I CA -0.382 60.799 61.300 -0.199 0.000 1.265 185 I CB 1.680 39.390 38.000 -0.484 0.000 1.388 185 I HN 0.530 nan 8.210 nan 0.000 0.480 186 T N 2.948 117.478 114.554 -0.039 0.000 2.916 186 T HA 0.688 5.038 4.350 0.000 0.000 0.305 186 T C -0.914 173.879 174.700 0.155 0.000 1.119 186 T CA -0.740 61.386 62.100 0.044 0.000 1.008 186 T CB 1.908 70.771 68.868 -0.009 0.000 1.129 186 T HN 0.588 nan 8.240 nan 0.000 0.480 187 Y N -0.528 119.795 120.300 0.039 0.000 2.655 187 Y HA 0.881 5.431 4.550 0.000 0.000 0.336 187 Y C -1.095 174.850 175.900 0.074 0.000 1.154 187 Y CA -1.523 56.629 58.100 0.085 0.000 1.055 187 Y CB 1.518 40.094 38.460 0.195 0.000 1.295 187 Y HN 0.876 nan 8.280 nan 0.000 0.465 188 R N 0.223 120.810 120.500 0.146 0.000 2.799 188 R HA 0.726 5.066 4.340 0.000 0.000 0.270 188 R C -1.364 175.046 176.300 0.183 0.000 1.010 188 R CA -0.816 55.309 56.100 0.042 0.000 0.916 188 R CB 2.324 32.633 30.300 0.016 0.000 1.228 188 R HN 0.960 nan 8.270 nan 0.000 0.469 189 T N -1.880 112.746 114.554 0.120 0.000 2.916 189 T HA 0.553 4.903 4.350 0.000 0.000 0.292 189 T C -0.231 174.517 174.700 0.079 0.000 1.055 189 T CA -0.847 61.329 62.100 0.126 0.000 1.009 189 T CB 1.209 70.156 68.868 0.133 0.000 1.118 189 T HN 0.244 nan 8.240 nan 0.000 0.497 190 I N 4.073 124.691 120.570 0.080 0.000 2.304 190 I HA 0.286 4.456 4.170 0.000 0.000 0.291 190 I C 0.680 176.825 176.117 0.048 0.000 1.018 190 I CA -0.622 60.717 61.300 0.064 0.000 1.260 190 I CB 0.277 38.319 38.000 0.069 0.000 1.390 190 I HN 0.861 nan 8.210 nan 0.000 0.475 191 N N 5.156 123.875 118.700 0.031 0.000 2.332 191 N HA 0.044 4.784 4.740 0.000 0.000 0.282 191 N C 0.438 175.899 175.510 -0.083 0.000 1.288 191 N CA -0.193 52.848 53.050 -0.015 0.000 0.949 191 N CB 0.397 38.897 38.487 0.021 0.000 1.108 191 N HN 0.316 nan 8.380 nan 0.000 0.542 192 D N -1.791 118.446 120.400 -0.273 0.000 2.263 192 D HA -0.116 4.524 4.640 0.000 0.000 0.208 192 D C 0.464 176.443 176.300 -0.535 0.000 0.971 192 D CA 1.390 55.102 54.000 -0.482 0.000 0.867 192 D CB -0.298 40.020 40.800 -0.803 0.000 0.929 192 D HN 0.571 nan 8.370 nan 0.000 0.492 193 Y N -1.063 119.243 120.300 0.009 0.000 2.507 193 Y HA 0.401 4.952 4.550 0.000 0.000 0.254 193 Y C 1.856 177.757 175.900 0.002 0.000 1.171 193 Y CA -0.020 58.081 58.100 0.000 0.000 1.238 193 Y CB 0.593 39.050 38.460 -0.006 0.000 1.148 193 Y HN -0.012 nan 8.280 nan 0.000 0.525 194 G N 0.016 108.864 108.800 0.081 0.000 2.175 194 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 194 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 194 G C 0.397 175.337 174.900 0.067 0.000 0.982 194 G CA -0.124 45.012 45.100 0.060 0.000 0.641 194 G HN 0.643 nan 8.290 nan 0.000 0.527 195 A N 0.090 122.965 122.820 0.091 0.000 2.302 195 A HA 0.785 5.106 4.320 0.000 0.000 0.285 195 A C 0.503 178.122 177.584 0.057 0.000 1.105 195 A CA -0.383 51.696 52.037 0.071 0.000 0.816 195 A CB 0.596 19.643 19.000 0.079 0.000 1.067 195 A HN 0.789 nan 8.150 nan 0.000 0.489 196 L N 1.985 123.233 121.223 0.041 0.000 2.367 196 L HA 0.259 4.599 4.340 0.000 0.000 0.275 196 L C 1.189 178.073 176.870 0.022 0.000 1.129 196 L CA -0.376 54.484 54.840 0.033 0.000 0.839 196 L CB 0.994 43.068 42.059 0.025 0.000 1.133 196 L HN 0.945 nan 8.230 nan 0.000 0.453 197 T N 1.471 116.035 114.554 0.017 0.000 2.868 197 T HA 0.338 4.688 4.350 0.000 0.000 0.292 197 T C -2.271 172.411 174.700 -0.029 0.000 1.028 197 T CA -1.582 60.517 62.100 -0.003 0.000 1.059 197 T CB 0.785 69.650 68.868 -0.005 0.000 0.991 197 T HN 0.336 nan 8.240 nan 0.000 0.531 198 P HA 0.121 nan 4.420 nan 0.000 0.271 198 P C -0.281 176.953 177.300 -0.109 0.000 1.233 198 P CA -0.492 62.572 63.100 -0.059 0.000 0.789 198 P CB 0.514 32.184 31.700 -0.051 0.000 0.951 199 K N 1.864 122.201 120.400 -0.106 0.000 2.412 199 K HA 0.190 4.511 4.320 0.000 0.000 0.281 199 K C -0.171 176.306 176.600 -0.205 0.000 1.027 199 K CA 0.230 56.425 56.287 -0.154 0.000 0.989 199 K CB -0.010 32.435 32.500 -0.092 0.000 0.935 199 K HN 0.439 nan 8.250 nan 0.000 0.475 200 M N 2.269 121.645 119.600 -0.373 0.000 2.535 200 M HA 0.195 4.675 4.480 0.000 0.000 0.314 200 M C -0.422 175.759 176.300 -0.198 0.000 1.153 200 M CA -0.804 54.290 55.300 -0.343 0.000 0.924 200 M CB 2.316 34.593 32.600 -0.539 0.000 1.710 200 M HN 0.492 nan 8.290 nan 0.000 0.451 201 T N 1.530 116.068 114.554 -0.026 0.000 2.851 201 T HA 0.257 4.607 4.350 0.000 0.000 0.298 201 T C 0.609 175.426 174.700 0.196 0.000 0.977 201 T CA -0.409 61.723 62.100 0.053 0.000 1.126 201 T CB 0.535 69.424 68.868 0.035 0.000 0.916 201 T HN 0.818 nan 8.240 nan 0.000 0.529 202 G N 2.849 111.746 108.800 0.161 0.000 2.428 202 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 202 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 202 G C -0.003 174.996 174.900 0.164 0.000 1.059 202 G CA -0.442 44.748 45.100 0.148 0.000 1.194 202 G HN 0.667 nan 8.290 nan 0.000 0.435 203 V N 4.613 124.723 119.914 0.327 0.000 2.461 203 V HA 0.340 4.460 4.120 0.000 0.000 0.275 203 V C 0.527 176.781 176.094 0.267 0.000 1.047 203 V CA -0.347 62.086 62.300 0.221 0.000 0.955 203 V CB 1.230 33.156 31.823 0.172 0.000 0.988 203 V HN 0.809 nan 8.190 nan 0.000 0.471 204 M N 3.588 123.285 119.600 0.163 0.000 2.598 204 M HA 0.534 5.014 4.480 0.000 0.000 0.317 204 M C -0.052 176.301 176.300 0.089 0.000 1.201 204 M CA 0.182 55.572 55.300 0.149 0.000 0.971 204 M CB 1.170 33.829 32.600 0.098 0.000 1.657 204 M HN 0.888 nan 8.290 nan 0.000 0.470 205 E N 0.000 120.242 120.200 0.071 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.424 56.400 0.039 0.000 0.976 205 E CB 0.000 29.720 29.700 0.033 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440