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 1ayu_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.084 0.000 1.274 1 A CA 0.000 52.087 52.037 0.083 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 P HA 0.386 nan 4.420 nan 0.000 0.274 2 P C -0.283 177.078 177.300 0.102 0.000 1.260 2 P CA 0.084 63.200 63.100 0.026 0.000 0.793 2 P CB 0.831 32.491 31.700 -0.067 0.000 1.048 3 D N -1.580 118.842 120.400 0.037 0.000 2.323 3 D HA 0.069 4.709 4.640 0.000 0.000 0.209 3 D C 0.472 176.791 176.300 0.031 0.000 0.973 3 D CA 0.889 54.933 54.000 0.073 0.000 0.874 3 D CB 0.201 41.001 40.800 0.001 0.000 0.930 3 D HN 0.249 nan 8.370 nan 0.000 0.521 4 S N -0.535 115.062 115.700 -0.171 0.000 2.536 4 S HA 0.645 5.115 4.470 0.000 0.000 0.271 4 S C -1.823 172.462 174.600 -0.524 0.000 1.134 4 S CA -0.684 57.281 58.200 -0.391 0.000 0.897 4 S CB 1.495 64.561 63.200 -0.224 0.000 1.094 4 S HN -0.146 nan 8.310 nan 0.000 0.473 5 V N 3.290 122.765 119.914 -0.732 0.000 3.000 5 V HA 0.604 4.725 4.120 0.000 0.000 0.300 5 V C -2.231 173.570 176.094 -0.488 0.000 1.251 5 V CA -0.523 61.410 62.300 -0.612 0.000 0.972 5 V CB 2.292 33.710 31.823 -0.675 0.000 1.065 5 V HN 0.963 nan 8.190 nan 0.000 0.431 6 D N 3.990 124.146 120.400 -0.406 0.000 2.476 6 D HA 0.347 4.987 4.640 0.000 0.000 0.251 6 D C -0.028 176.101 176.300 -0.285 0.000 1.291 6 D CA -0.208 53.645 54.000 -0.245 0.000 0.939 6 D CB 1.345 42.048 40.800 -0.161 0.000 1.221 6 D HN 0.486 nan 8.370 nan 0.000 0.567 7 Y N 2.194 122.431 120.300 -0.105 0.000 2.497 7 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 7 Y C 2.248 178.133 175.900 -0.024 0.000 1.137 7 Y CA 0.859 58.884 58.100 -0.125 0.000 1.285 7 Y CB 0.145 38.556 38.460 -0.082 0.000 0.991 7 Y HN 0.312 nan 8.280 nan 0.000 0.556 8 R N 0.159 120.721 120.500 0.102 0.000 2.096 8 R HA -0.152 4.188 4.340 0.000 0.000 0.235 8 R C 1.968 178.294 176.300 0.044 0.000 1.127 8 R CA 1.477 57.626 56.100 0.082 0.000 0.968 8 R CB -0.242 30.046 30.300 -0.021 0.000 0.861 8 R HN 0.276 nan 8.270 nan 0.000 0.440 9 K N 0.635 121.021 120.400 -0.024 0.000 2.211 9 K HA -0.088 4.233 4.320 0.000 0.000 0.203 9 K C 1.540 178.131 176.600 -0.014 0.000 1.050 9 K CA 1.023 57.287 56.287 -0.038 0.000 0.945 9 K CB 0.124 32.571 32.500 -0.088 0.000 0.732 9 K HN 0.089 nan 8.250 nan 0.000 0.451 10 K N -0.375 120.016 120.400 -0.016 0.000 2.444 10 K HA 0.052 4.372 4.320 0.000 0.000 0.193 10 K C 0.537 177.311 176.600 0.290 0.000 1.024 10 K CA 0.442 56.752 56.287 0.037 0.000 1.077 10 K CB 0.715 33.080 32.500 -0.224 0.000 0.833 10 K HN 0.286 nan 8.250 nan 0.000 0.517 11 G N 1.290 110.240 108.800 0.250 0.000 2.198 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 11 G C 0.000 175.117 174.900 0.361 0.000 1.042 11 G CA 0.003 45.257 45.100 0.257 0.000 0.791 11 G HN 0.319 nan 8.290 nan 0.000 0.502 12 Y N -0.850 119.524 120.300 0.123 0.000 2.524 12 Y HA 0.452 5.002 4.550 0.000 0.000 0.266 12 Y C 1.009 176.964 175.900 0.092 0.000 1.180 12 Y CA -0.675 57.490 58.100 0.109 0.000 1.244 12 Y CB 0.660 39.208 38.460 0.146 0.000 1.125 12 Y HN 0.233 nan 8.280 nan 0.000 0.524 13 V N 0.186 120.247 119.914 0.244 0.000 2.577 13 V HA 0.378 4.498 4.120 0.000 0.000 0.303 13 V C 0.196 176.380 176.094 0.150 0.000 1.042 13 V CA -1.225 61.192 62.300 0.194 0.000 0.872 13 V CB 1.544 33.512 31.823 0.241 0.000 0.998 13 V HN 0.221 nan 8.190 nan 0.000 0.423 14 T N 2.801 117.425 114.554 0.117 0.000 2.849 14 T HA 0.518 4.868 4.350 0.000 0.000 0.284 14 T C -2.194 172.571 174.700 0.108 0.000 1.004 14 T CA -1.571 60.584 62.100 0.093 0.000 1.021 14 T CB 1.298 70.204 68.868 0.062 0.000 1.013 14 T HN 0.566 nan 8.240 nan 0.000 0.527 15 P HA 0.123 nan 4.420 nan 0.000 0.270 15 P C -0.195 177.148 177.300 0.071 0.000 1.223 15 P CA -0.460 62.700 63.100 0.100 0.000 0.785 15 P CB 0.283 32.032 31.700 0.082 0.000 0.923 16 V N 2.905 122.854 119.914 0.057 0.000 2.585 16 V HA 0.013 4.134 4.120 0.000 0.000 0.296 16 V C 1.124 177.212 176.094 -0.010 0.000 1.035 16 V CA 0.505 62.794 62.300 -0.018 0.000 1.084 16 V CB -0.397 31.404 31.823 -0.038 0.000 0.953 16 V HN 0.522 nan 8.190 nan 0.000 0.483 17 K N 3.437 123.806 120.400 -0.051 0.000 2.288 17 K HA 0.483 4.804 4.320 0.000 0.000 0.234 17 K C -0.420 176.061 176.600 -0.198 0.000 1.037 17 K CA -1.005 55.247 56.287 -0.059 0.000 0.914 17 K CB 1.009 33.553 32.500 0.072 0.000 1.197 17 K HN 0.538 nan 8.250 nan 0.000 0.471 18 N N 1.482 120.049 118.700 -0.222 0.000 2.549 18 N HA 0.023 4.763 4.740 0.000 0.000 0.281 18 N C 0.532 175.855 175.510 -0.312 0.000 1.084 18 N CA -0.173 52.745 53.050 -0.219 0.000 0.862 18 N CB 1.077 39.536 38.487 -0.047 0.000 1.333 18 N HN 0.555 nan 8.380 nan 0.000 0.523 19 Q N 2.327 121.781 119.800 -0.577 0.000 2.234 19 Q HA 0.066 4.407 4.340 0.000 0.000 0.206 19 Q C 0.975 177.029 176.000 0.090 0.000 0.980 19 Q CA 1.135 56.689 55.803 -0.415 0.000 0.869 19 Q CB -0.163 28.327 28.738 -0.414 0.000 0.912 19 Q HN 0.639 nan 8.270 nan 0.000 0.436 20 G N 0.898 109.697 108.800 -0.002 0.000 2.525 20 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 20 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 20 G C -0.602 174.280 174.900 -0.031 0.000 1.238 20 G CA 0.007 45.116 45.100 0.016 0.000 0.926 20 G HN 0.302 nan 8.290 nan 0.000 0.574 21 Q N 0.331 120.122 119.800 -0.016 0.000 3.207 21 Q HA 0.447 4.788 4.340 0.000 0.000 0.335 21 Q C -0.083 175.919 176.000 0.005 0.000 1.374 21 Q CA 0.410 56.191 55.803 -0.037 0.000 1.023 21 Q CB -0.034 28.677 28.738 -0.044 0.000 1.576 21 Q HN 0.946 nan 8.270 nan 0.000 0.515 22 c N -1.328 117.298 118.600 0.043 0.000 2.891 22 c HA 0.627 5.197 4.570 0.000 0.000 0.342 22 c C 0.961 175.121 174.090 0.118 0.000 1.126 22 c CA -0.550 55.834 56.329 0.092 0.000 1.322 22 c CB 1.352 43.948 42.510 0.144 0.000 1.763 22 c HN 0.697 nan 8.230 nan 0.000 0.491 23 G N 3.511 112.392 108.800 0.135 0.000 3.455 23 G HA2 0.262 4.222 3.960 0.000 0.000 0.250 23 G HA3 0.262 4.222 3.960 0.000 0.000 0.250 23 G C 0.856 175.910 174.900 0.257 0.000 1.071 23 G CA 0.518 45.726 45.100 0.181 0.000 1.812 23 G HN 1.303 nan 8.290 nan 0.000 0.643 24 S N -1.152 114.634 115.700 0.144 0.000 2.634 24 S HA -0.064 4.406 4.470 0.000 0.000 0.221 24 S C 2.224 176.713 174.600 -0.184 0.000 0.952 24 S CA 0.233 58.348 58.200 -0.141 0.000 0.930 24 S CB -0.901 62.343 63.200 0.075 0.000 0.780 24 S HN 0.711 nan 8.310 nan 0.000 0.498 25 C N 1.156 120.467 119.300 0.018 0.000 2.403 25 C HA -0.076 4.384 4.460 0.000 0.000 0.279 25 C C 2.671 177.601 174.990 -0.101 0.000 1.269 25 C CA 0.462 59.471 59.018 -0.016 0.000 1.774 25 C CB -2.091 25.667 27.740 0.030 0.000 1.993 25 C HN 0.893 nan 8.230 nan 0.000 0.496 26 W N 2.411 123.670 121.300 -0.068 0.000 2.363 26 W HA 0.048 4.708 4.660 0.000 0.000 0.296 26 W C 2.197 178.625 176.519 -0.151 0.000 1.212 26 W CA 1.242 58.493 57.345 -0.156 0.000 1.260 26 W CB -1.445 27.898 29.460 -0.195 0.000 1.131 26 W HN 0.465 nan 8.180 nan 0.000 0.530 27 A N 0.990 123.180 122.820 -1.050 0.000 1.898 27 A HA -0.066 4.255 4.320 0.000 0.000 0.216 27 A C 1.878 179.105 177.584 -0.595 0.000 1.181 27 A CA 1.391 52.794 52.037 -1.057 0.000 0.620 27 A CB -1.408 16.727 19.000 -1.442 0.000 0.819 27 A HN 0.202 nan 8.150 nan 0.000 0.442 28 F N 0.097 119.764 119.950 -0.473 0.000 2.171 28 F HA -0.125 4.402 4.527 0.001 0.000 0.300 28 F C 2.952 178.610 175.800 -0.236 0.000 1.090 28 F CA 1.504 59.304 58.000 -0.334 0.000 1.293 28 F CB -0.335 38.463 39.000 -0.338 0.000 1.013 28 F HN 0.269 nan 8.300 nan 0.000 0.486 29 S N -0.585 115.077 115.700 -0.063 0.000 2.355 29 S HA -0.171 4.299 4.470 0.000 0.000 0.222 29 S C 2.350 176.946 174.600 -0.007 0.000 1.031 29 S CA 1.737 59.902 58.200 -0.058 0.000 0.993 29 S CB -0.507 62.638 63.200 -0.092 0.000 0.859 29 S HN 0.306 nan 8.310 nan 0.000 0.453 30 S N 0.874 116.529 115.700 -0.076 0.000 2.353 30 S HA -0.098 4.372 4.470 0.000 0.000 0.222 30 S C 1.925 176.604 174.600 0.131 0.000 1.035 30 S CA 1.472 59.651 58.200 -0.036 0.000 1.025 30 S CB -0.849 62.184 63.200 -0.278 0.000 0.902 30 S HN 0.394 nan 8.310 nan 0.000 0.440 31 V N 1.788 121.681 119.914 -0.034 0.000 2.282 31 V HA -0.209 3.912 4.120 0.000 0.000 0.249 31 V C 2.618 178.721 176.094 0.015 0.000 1.057 31 V CA 2.115 64.389 62.300 -0.042 0.000 1.032 31 V CB -1.485 30.217 31.823 -0.202 0.000 0.645 31 V HN 0.621 nan 8.190 nan 0.000 0.447 32 G N -0.887 107.922 108.800 0.015 0.000 2.440 32 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 32 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 32 G C 1.755 176.695 174.900 0.068 0.000 1.154 32 G CA 1.130 46.254 45.100 0.041 0.000 0.767 32 G HN 0.647 nan 8.290 nan 0.000 0.552 33 A N 0.459 123.348 122.820 0.115 0.000 1.898 33 A HA 0.129 4.450 4.320 0.000 0.000 0.216 33 A C 2.448 180.081 177.584 0.082 0.000 1.181 33 A CA 1.263 53.376 52.037 0.126 0.000 0.620 33 A CB -0.407 18.748 19.000 0.258 0.000 0.819 33 A HN 0.349 nan 8.150 nan 0.000 0.442 34 L N -0.598 120.698 121.223 0.121 0.000 2.046 34 L HA -0.215 4.125 4.340 0.000 0.000 0.208 34 L C 2.573 179.459 176.870 0.027 0.000 1.077 34 L CA 1.675 56.558 54.840 0.071 0.000 0.747 34 L CB -0.561 41.566 42.059 0.113 0.000 0.896 34 L HN 0.469 nan 8.230 nan 0.000 0.432 35 E N -0.192 120.024 120.200 0.027 0.000 2.110 35 E HA -0.179 4.171 4.350 0.000 0.000 0.193 35 E C 2.204 178.792 176.600 -0.019 0.000 0.988 35 E CA 0.988 57.391 56.400 0.005 0.000 0.804 35 E CB -0.298 29.413 29.700 0.017 0.000 0.745 35 E HN 0.585 nan 8.360 nan 0.000 0.458 36 G N 1.135 109.934 108.800 -0.000 0.000 2.414 36 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 36 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 36 G C 1.530 176.389 174.900 -0.067 0.000 1.188 36 G CA 0.375 45.472 45.100 -0.004 0.000 0.783 36 G HN 0.078 nan 8.290 nan 0.000 0.537 37 Q N -0.106 119.669 119.800 -0.043 0.000 2.084 37 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 37 Q C 2.581 178.542 176.000 -0.066 0.000 0.978 37 Q CA 0.860 56.637 55.803 -0.044 0.000 0.844 37 Q CB -0.747 27.977 28.738 -0.023 0.000 0.898 37 Q HN 0.468 nan 8.270 nan 0.000 0.426 38 L N 1.345 122.532 121.223 -0.059 0.000 2.046 38 L HA -0.154 4.187 4.340 0.000 0.000 0.208 38 L C 2.279 179.085 176.870 -0.106 0.000 1.077 38 L CA 1.806 56.611 54.840 -0.058 0.000 0.747 38 L CB -0.400 41.638 42.059 -0.034 0.000 0.896 38 L HN 0.007 nan 8.230 nan 0.000 0.432 39 K N 0.296 120.591 120.400 -0.176 0.000 2.026 39 K HA -0.247 4.073 4.320 0.000 0.000 0.208 39 K C 2.274 178.651 176.600 -0.371 0.000 1.048 39 K CA 1.864 57.975 56.287 -0.293 0.000 0.929 39 K CB -0.219 32.022 32.500 -0.432 0.000 0.713 39 K HN 0.397 nan 8.250 nan 0.000 0.439 40 K N 0.791 120.956 120.400 -0.392 0.000 2.097 40 K HA -0.161 4.160 4.320 0.000 0.000 0.206 40 K C 2.183 178.737 176.600 -0.078 0.000 1.049 40 K CA 1.485 57.645 56.287 -0.212 0.000 0.933 40 K CB 0.027 32.529 32.500 0.003 0.000 0.717 40 K HN 0.021 nan 8.250 nan 0.000 0.442 41 K N -0.517 119.840 120.400 -0.071 0.000 2.067 41 K HA -0.059 4.261 4.320 0.000 0.000 0.203 41 K C 1.884 178.465 176.600 -0.033 0.000 1.048 41 K CA 1.622 57.889 56.287 -0.034 0.000 0.954 41 K CB 0.161 32.647 32.500 -0.023 0.000 0.737 41 K HN 0.277 nan 8.250 nan 0.000 0.444 42 T N -4.134 110.391 114.554 -0.048 0.000 3.015 42 T HA 0.217 4.567 4.350 0.000 0.000 0.250 42 T C 1.301 175.977 174.700 -0.041 0.000 1.057 42 T CA 0.679 62.758 62.100 -0.035 0.000 1.066 42 T CB 0.691 69.542 68.868 -0.029 0.000 0.959 42 T HN 0.355 nan 8.240 nan 0.000 0.488 43 G N 0.865 109.623 108.800 -0.072 0.000 2.175 43 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 43 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 43 G C -0.114 174.748 174.900 -0.064 0.000 0.982 43 G CA 0.062 45.122 45.100 -0.067 0.000 0.641 43 G HN 0.695 nan 8.290 nan 0.000 0.527 44 K N -0.609 119.753 120.400 -0.063 0.000 2.156 44 K HA 0.844 5.164 4.320 0.000 0.000 0.250 44 K C -0.552 176.013 176.600 -0.058 0.000 0.955 44 K CA -0.821 55.440 56.287 -0.044 0.000 0.855 44 K CB 1.999 34.485 32.500 -0.024 0.000 1.101 44 K HN 0.248 nan 8.250 nan 0.000 0.434 45 L N 4.336 125.539 121.223 -0.033 0.000 2.377 45 L HA 0.498 4.839 4.340 0.000 0.000 0.270 45 L C -1.607 175.264 176.870 0.000 0.000 0.991 45 L CA -0.410 54.416 54.840 -0.023 0.000 0.851 45 L CB 0.700 42.756 42.059 -0.006 0.000 1.218 45 L HN 0.510 nan 8.230 nan 0.000 0.420 46 L N 1.194 122.418 121.223 0.002 0.000 2.359 46 L HA 0.683 5.024 4.340 0.000 0.000 0.256 46 L C -1.067 175.811 176.870 0.014 0.000 1.026 46 L CA -0.894 53.954 54.840 0.012 0.000 0.828 46 L CB 1.886 43.953 42.059 0.013 0.000 1.406 46 L HN 0.413 nan 8.230 nan 0.000 0.413 47 N N 2.090 120.801 118.700 0.018 0.000 2.430 47 N HA 0.457 5.197 4.740 0.000 0.000 0.265 47 N C -0.377 175.134 175.510 0.002 0.000 1.100 47 N CA -0.206 52.850 53.050 0.010 0.000 0.961 47 N CB 1.872 40.369 38.487 0.017 0.000 1.075 47 N HN 0.517 nan 8.380 nan 0.000 0.478 48 L N 0.455 121.668 121.223 -0.017 0.000 2.399 48 L HA 0.250 4.590 4.340 0.000 0.000 0.265 48 L C 1.135 177.961 176.870 -0.073 0.000 1.089 48 L CA -0.616 54.212 54.840 -0.020 0.000 0.802 48 L CB 1.000 43.053 42.059 -0.011 0.000 1.180 48 L HN 0.397 nan 8.230 nan 0.000 0.454 49 S N 1.282 116.944 115.700 -0.064 0.000 2.422 49 S HA 0.238 4.708 4.470 0.000 0.000 0.283 49 S C -1.779 172.655 174.600 -0.277 0.000 1.163 49 S CA -1.386 56.734 58.200 -0.134 0.000 1.054 49 S CB 0.801 63.956 63.200 -0.075 0.000 0.967 49 S HN 0.319 nan 8.310 nan 0.000 0.499 50 P HA -0.028 nan 4.420 nan 0.000 0.220 50 P C 1.419 178.445 177.300 -0.456 0.000 1.152 50 P CA 0.424 63.140 63.100 -0.639 0.000 0.812 50 P CB 0.189 31.113 31.700 -1.293 0.000 0.792 51 Q N 0.302 119.939 119.800 -0.273 0.000 2.135 51 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 51 Q C 2.019 177.671 176.000 -0.580 0.000 0.981 51 Q CA 1.805 57.458 55.803 -0.250 0.000 0.856 51 Q CB -1.217 27.468 28.738 -0.088 0.000 0.902 51 Q HN 0.231 nan 8.270 nan 0.000 0.425 52 N N -1.363 116.844 118.700 -0.822 0.000 2.061 52 N HA -0.195 4.545 4.740 0.000 0.000 0.193 52 N C 1.195 176.453 175.510 -0.419 0.000 1.030 52 N CA 1.189 53.743 53.050 -0.828 0.000 0.856 52 N CB -0.007 38.257 38.487 -0.373 0.000 1.023 52 N HN 0.186 nan 8.380 nan 0.000 0.424 53 L N 0.739 121.756 121.223 -0.343 0.000 2.017 53 L HA -0.097 4.243 4.340 0.000 0.000 0.208 53 L C 2.409 179.211 176.870 -0.112 0.000 1.073 53 L CA 0.957 55.635 54.840 -0.271 0.000 0.745 53 L CB -1.202 40.690 42.059 -0.279 0.000 0.894 53 L HN 0.090 nan 8.230 nan 0.000 0.432 54 V N 0.163 119.971 119.914 -0.176 0.000 2.282 54 V HA -0.326 3.794 4.120 0.000 0.000 0.249 54 V C 2.149 178.271 176.094 0.047 0.000 1.057 54 V CA 2.111 64.426 62.300 0.025 0.000 1.032 54 V CB -0.542 31.255 31.823 -0.044 0.000 0.645 54 V HN 0.428 nan 8.190 nan 0.000 0.447 55 D N -1.336 119.037 120.400 -0.044 0.000 2.249 55 D HA -0.051 4.590 4.640 0.000 0.000 0.205 55 D C 1.931 178.214 176.300 -0.030 0.000 0.962 55 D CA 1.319 55.321 54.000 0.005 0.000 0.860 55 D CB -0.154 40.700 40.800 0.090 0.000 0.955 55 D HN 0.504 nan 8.370 nan 0.000 0.505 56 c N 0.206 118.714 118.600 -0.154 0.000 2.611 56 c HA 0.174 4.744 4.570 0.000 0.000 0.282 56 c C 1.070 174.907 174.090 -0.422 0.000 1.321 56 c CA -0.445 55.727 56.329 -0.262 0.000 1.747 56 c CB 0.152 42.471 42.510 -0.319 0.000 2.124 56 c HN -0.021 nan 8.230 nan 0.000 0.531 57 V N 3.511 123.146 119.914 -0.465 0.000 2.364 57 V HA 0.078 4.199 4.120 0.000 0.000 0.252 57 V C 1.439 177.437 176.094 -0.160 0.000 1.075 57 V CA 0.850 62.949 62.300 -0.336 0.000 1.033 57 V CB -0.112 31.576 31.823 -0.225 0.000 1.116 57 V HN 0.677 nan 8.190 nan 0.000 0.488 58 S N 2.853 118.494 115.700 -0.099 0.000 2.447 58 S HA -0.135 4.335 4.470 0.000 0.000 0.233 58 S C 1.307 175.861 174.600 -0.077 0.000 1.006 58 S CA 0.711 58.874 58.200 -0.062 0.000 0.957 58 S CB -0.148 63.039 63.200 -0.021 0.000 0.773 58 S HN 0.732 nan 8.310 nan 0.000 0.507 59 E N 1.527 121.672 120.200 -0.093 0.000 2.481 59 E HA 0.242 4.592 4.350 0.000 0.000 0.195 59 E C 0.310 176.808 176.600 -0.170 0.000 1.047 59 E CA 0.074 56.408 56.400 -0.109 0.000 0.867 59 E CB -0.087 29.557 29.700 -0.093 0.000 0.858 59 E HN 0.684 nan 8.360 nan 0.000 0.513 60 N N -0.047 118.509 118.700 -0.239 0.000 2.518 60 N HA 0.172 4.912 4.740 0.000 0.000 0.284 60 N C -0.560 174.792 175.510 -0.264 0.000 1.230 60 N CA -0.626 52.187 53.050 -0.395 0.000 0.941 60 N CB 0.978 38.956 38.487 -0.848 0.000 1.219 60 N HN -0.118 nan 8.380 nan 0.000 0.560 61 D N 0.409 120.642 120.400 -0.278 0.000 2.559 61 D HA 0.175 4.815 4.640 0.000 0.000 0.234 61 D C 1.235 177.544 176.300 0.015 0.000 1.226 61 D CA 0.003 53.939 54.000 -0.106 0.000 0.830 61 D CB 0.158 40.907 40.800 -0.084 0.000 1.028 61 D HN 0.821 nan 8.370 nan 0.000 0.492 62 G N 1.255 110.128 108.800 0.122 0.000 2.634 62 G HA2 -0.436 3.524 3.960 0.000 0.000 0.318 62 G HA3 -0.436 3.524 3.960 0.000 0.000 0.318 62 G C 1.401 176.539 174.900 0.396 0.000 1.207 62 G CA 0.578 45.874 45.100 0.326 0.000 0.987 62 G HN 0.433 nan 8.290 nan 0.000 0.547 63 c N 2.038 120.768 118.600 0.218 0.000 2.491 63 c HA 0.378 4.948 4.570 0.000 0.000 0.277 63 c C 2.773 176.959 174.090 0.160 0.000 1.455 63 c CA 1.121 57.562 56.329 0.187 0.000 1.758 63 c CB -1.264 41.307 42.510 0.102 0.000 1.745 63 c HN 1.040 nan 8.230 nan 0.000 0.558 64 G N -0.498 108.378 108.800 0.127 0.000 3.042 64 G HA2 0.471 4.431 3.960 0.000 0.000 0.212 64 G HA3 0.471 4.431 3.960 0.000 0.000 0.212 64 G C 0.638 175.567 174.900 0.048 0.000 1.166 64 G CA 0.886 46.025 45.100 0.066 0.000 0.767 64 G HN 0.847 nan 8.290 nan 0.000 0.546 65 G N -2.349 106.514 108.800 0.106 0.000 2.440 65 G HA2 0.521 4.482 3.960 0.000 0.000 0.684 65 G HA3 0.521 4.482 3.960 0.000 0.000 0.684 65 G C -0.210 174.360 174.900 -0.550 0.000 1.309 65 G CA -0.315 44.761 45.100 -0.040 0.000 0.931 65 G HN 1.506 nan 8.290 nan 0.000 0.612 66 G N -1.551 106.685 108.800 -0.940 0.000 2.428 66 G HA2 0.695 4.655 3.960 0.000 0.000 0.304 66 G HA3 0.695 4.655 3.960 0.000 0.000 0.304 66 G C -2.053 172.299 174.900 -0.914 0.000 1.303 66 G CA -0.501 43.844 45.100 -1.257 0.000 0.825 66 G HN 1.188 nan 8.290 nan 0.000 0.484 67 Y N -0.358 119.577 120.300 -0.610 0.000 2.446 67 Y HA 0.519 5.069 4.550 0.000 0.000 0.345 67 Y C 1.466 177.199 175.900 -0.278 0.000 0.984 67 Y CA -0.838 57.069 58.100 -0.321 0.000 1.058 67 Y CB 2.303 40.597 38.460 -0.276 0.000 1.220 67 Y HN 0.415 nan 8.280 nan 0.000 0.455 68 M N 0.002 119.515 119.600 -0.144 0.000 2.229 68 M HA -0.123 4.357 4.480 0.000 0.000 0.264 68 M C 1.990 177.850 176.300 -0.733 0.000 1.063 68 M CA 1.903 56.947 55.300 -0.426 0.000 1.114 68 M CB -0.739 31.620 32.600 -0.401 0.000 1.387 68 M HN 0.832 nan 8.290 nan 0.000 0.420 69 T N -1.806 112.478 114.554 -0.450 0.000 2.788 69 T HA -0.114 4.236 4.350 0.000 0.000 0.268 69 T C 1.661 176.157 174.700 -0.340 0.000 1.044 69 T CA 1.844 63.565 62.100 -0.633 0.000 1.139 69 T CB -0.880 67.580 68.868 -0.680 0.000 0.867 69 T HN 0.495 nan 8.240 nan 0.000 0.454 70 N N 1.536 120.115 118.700 -0.201 0.000 2.142 70 N HA 0.078 4.819 4.740 0.000 0.000 0.186 70 N C 2.327 177.822 175.510 -0.025 0.000 1.023 70 N CA 0.862 53.859 53.050 -0.088 0.000 0.852 70 N CB -0.306 38.101 38.487 -0.133 0.000 0.998 70 N HN 0.513 nan 8.380 nan 0.000 0.424 71 A N 0.808 123.566 122.820 -0.103 0.000 1.902 71 A HA -0.133 4.188 4.320 0.000 0.000 0.217 71 A C 1.654 179.294 177.584 0.094 0.000 1.181 71 A CA 1.217 53.255 52.037 0.002 0.000 0.623 71 A CB -0.726 18.246 19.000 -0.046 0.000 0.818 71 A HN 0.187 nan 8.150 nan 0.000 0.443 72 F N 0.182 120.189 119.950 0.095 0.000 2.113 72 F HA -0.140 4.387 4.527 0.001 0.000 0.297 72 F C 2.694 178.592 175.800 0.163 0.000 1.103 72 F CA 1.264 59.333 58.000 0.115 0.000 1.248 72 F CB -1.103 37.953 39.000 0.092 0.000 0.999 72 F HN 0.308 nan 8.300 nan 0.000 0.475 73 Q N -1.151 118.877 119.800 0.380 0.000 2.124 73 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 73 Q C 2.122 178.225 176.000 0.173 0.000 0.977 73 Q CA 1.854 57.823 55.803 0.276 0.000 0.850 73 Q CB -0.660 28.232 28.738 0.256 0.000 0.901 73 Q HN 0.553 nan 8.270 nan 0.000 0.429 74 Y N 1.148 121.491 120.300 0.072 0.000 2.070 74 Y HA -0.268 4.283 4.550 0.001 0.000 0.280 74 Y C 2.119 178.020 175.900 0.001 0.000 1.148 74 Y CA 1.497 59.608 58.100 0.018 0.000 1.125 74 Y CB -0.625 37.836 38.460 0.002 0.000 0.975 74 Y HN -0.181 nan 8.280 nan 0.000 0.492 75 V N 1.473 121.294 119.914 -0.155 0.000 2.370 75 V HA -0.401 3.719 4.120 0.000 0.000 0.252 75 V C 2.517 178.484 176.094 -0.213 0.000 1.068 75 V CA 2.429 64.574 62.300 -0.259 0.000 1.061 75 V CB -0.999 30.852 31.823 0.047 0.000 0.656 75 V HN 0.620 nan 8.190 nan 0.000 0.455 76 Q N -0.300 119.453 119.800 -0.078 0.000 2.016 76 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 76 Q C 2.400 178.337 176.000 -0.105 0.000 0.978 76 Q CA 1.425 57.193 55.803 -0.057 0.000 0.833 76 Q CB -0.012 28.729 28.738 0.005 0.000 0.895 76 Q HN 0.485 nan 8.270 nan 0.000 0.427 77 K N 0.737 121.066 120.400 -0.118 0.000 2.026 77 K HA -0.148 4.172 4.320 0.000 0.000 0.208 77 K C 1.772 178.262 176.600 -0.183 0.000 1.048 77 K CA 1.502 57.721 56.287 -0.113 0.000 0.929 77 K CB -0.699 31.759 32.500 -0.070 0.000 0.713 77 K HN 0.237 nan 8.250 nan 0.000 0.439 78 N N 1.010 119.487 118.700 -0.373 0.000 2.453 78 N HA -0.113 4.627 4.740 0.000 0.000 0.183 78 N C -0.304 175.027 175.510 -0.298 0.000 1.041 78 N CA 0.353 53.127 53.050 -0.460 0.000 0.900 78 N CB 0.070 37.940 38.487 -1.027 0.000 0.961 78 N HN 0.128 nan 8.380 nan 0.000 0.443 79 R N -2.239 118.129 120.500 -0.220 0.000 3.770 79 R HA -0.149 4.191 4.340 0.000 0.000 0.305 79 R C 0.028 176.282 176.300 -0.076 0.000 1.184 79 R CA 0.544 56.580 56.100 -0.108 0.000 0.823 79 R CB -2.033 28.239 30.300 -0.047 0.000 1.285 79 R HN 0.415 nan 8.270 nan 0.000 0.499 80 G N -0.432 108.274 108.800 -0.158 0.000 2.325 80 G HA2 0.479 4.439 3.960 0.000 0.000 0.297 80 G HA3 0.479 4.439 3.960 0.000 0.000 0.297 80 G C -1.660 173.166 174.900 -0.123 0.000 1.448 80 G CA -0.434 44.639 45.100 -0.045 0.000 0.838 80 G HN 0.098 nan 8.290 nan 0.000 0.579 81 I N 0.079 120.703 120.570 0.091 0.000 2.752 81 I HA 0.442 4.613 4.170 0.000 0.000 0.295 81 I C -1.247 175.045 176.117 0.292 0.000 1.219 81 I CA -0.940 60.456 61.300 0.160 0.000 1.030 81 I CB 2.151 40.211 38.000 0.100 0.000 1.259 81 I HN 0.478 nan 8.210 nan 0.000 0.423 82 D N 4.125 124.749 120.400 0.373 0.000 2.358 82 D HA 0.262 4.902 4.640 0.000 0.000 0.244 82 D C -0.086 176.306 176.300 0.152 0.000 1.163 82 D CA 0.147 54.313 54.000 0.278 0.000 0.945 82 D CB 1.463 42.481 40.800 0.365 0.000 1.152 82 D HN 0.563 nan 8.370 nan 0.000 0.451 83 S N 0.081 115.852 115.700 0.118 0.000 2.632 83 S HA 0.107 4.577 4.470 0.000 0.000 0.267 83 S C 1.125 175.776 174.600 0.085 0.000 1.276 83 S CA -0.573 57.672 58.200 0.076 0.000 0.998 83 S CB 1.771 65.005 63.200 0.057 0.000 0.953 83 S HN 0.406 nan 8.310 nan 0.000 0.547 84 E N 1.159 121.391 120.200 0.054 0.000 2.070 84 E HA -0.206 4.144 4.350 0.000 0.000 0.197 84 E C 1.122 177.775 176.600 0.089 0.000 1.004 84 E CA 2.170 58.607 56.400 0.061 0.000 0.805 84 E CB -0.700 29.023 29.700 0.037 0.000 0.744 84 E HN 0.793 nan 8.360 nan 0.000 0.451 85 D N -0.549 119.893 120.400 0.069 0.000 2.123 85 D HA -0.107 4.533 4.640 0.000 0.000 0.196 85 D C 1.577 177.916 176.300 0.064 0.000 0.992 85 D CA 1.818 55.855 54.000 0.060 0.000 0.833 85 D CB -0.324 40.501 40.800 0.041 0.000 0.954 85 D HN 0.356 nan 8.370 nan 0.000 0.455 86 A N -1.299 121.567 122.820 0.076 0.000 2.206 86 A HA -0.020 4.300 4.320 0.000 0.000 0.211 86 A C 0.114 177.770 177.584 0.121 0.000 1.158 86 A CA 0.520 52.597 52.037 0.066 0.000 0.761 86 A CB -0.021 19.012 19.000 0.055 0.000 0.801 86 A HN 0.309 nan 8.150 nan 0.000 0.473 87 Y N -0.034 120.282 120.300 0.026 0.000 2.555 87 Y HA 0.250 4.800 4.550 0.000 0.000 0.307 87 Y C -2.874 173.050 175.900 0.040 0.000 1.138 87 Y CA -3.065 55.056 58.100 0.035 0.000 1.335 87 Y CB 1.029 39.525 38.460 0.060 0.000 1.115 87 Y HN 0.076 nan 8.280 nan 0.000 0.565 88 P HA -0.018 nan 4.420 nan 0.000 0.269 88 P C -0.590 176.840 177.300 0.216 0.000 1.215 88 P CA 0.130 63.343 63.100 0.189 0.000 0.780 88 P CB 1.162 32.935 31.700 0.121 0.000 0.898 89 Y N 2.337 122.671 120.300 0.057 0.000 2.359 89 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 89 Y C 1.221 177.157 175.900 0.060 0.000 1.058 89 Y CA 0.078 58.200 58.100 0.037 0.000 1.244 89 Y CB 0.580 39.066 38.460 0.044 0.000 1.187 89 Y HN 0.180 nan 8.280 nan 0.000 0.510 90 V N 2.078 121.683 119.914 -0.515 0.000 3.604 90 V HA 0.372 4.492 4.120 0.000 0.000 0.277 90 V C 1.123 176.870 176.094 -0.578 0.000 1.399 90 V CA 0.357 62.431 62.300 -0.377 0.000 1.034 90 V CB -0.041 31.680 31.823 -0.170 0.000 0.824 90 V HN 1.256 nan 8.190 nan 0.000 0.439 91 G N 0.365 108.427 108.800 -1.229 0.000 2.221 91 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 91 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 91 G C -0.084 174.661 174.900 -0.258 0.000 1.041 91 G CA 0.993 45.659 45.100 -0.724 0.000 0.807 91 G HN 0.994 nan 8.290 nan 0.000 0.502 92 Q N -0.823 118.838 119.800 -0.230 0.000 2.391 92 Q HA 0.403 4.743 4.340 0.000 0.000 0.279 92 Q C -0.733 175.233 176.000 -0.057 0.000 1.028 92 Q CA -0.787 54.959 55.803 -0.095 0.000 0.836 92 Q CB 1.393 30.084 28.738 -0.080 0.000 1.414 92 Q HN 0.452 nan 8.270 nan 0.000 0.397 93 E N 2.004 122.198 120.200 -0.010 0.000 2.360 93 E HA 0.180 4.530 4.350 0.000 0.000 0.269 93 E C -0.764 175.845 176.600 0.015 0.000 1.022 93 E CA 0.290 56.699 56.400 0.015 0.000 0.887 93 E CB 0.944 30.662 29.700 0.030 0.000 0.990 93 E HN 0.348 nan 8.360 nan 0.000 0.426 94 E N 0.756 120.976 120.200 0.034 0.000 2.458 94 E HA 0.234 4.584 4.350 0.000 0.000 0.278 94 E C -1.085 175.554 176.600 0.065 0.000 1.004 94 E CA -0.870 55.557 56.400 0.044 0.000 0.823 94 E CB 1.572 31.305 29.700 0.053 0.000 1.396 94 E HN 0.530 nan 8.360 nan 0.000 0.463 95 S N -0.468 115.269 115.700 0.061 0.000 2.572 95 S HA 0.079 4.549 4.470 0.000 0.000 0.279 95 S C 0.479 175.150 174.600 0.118 0.000 1.341 95 S CA -0.870 57.371 58.200 0.069 0.000 1.043 95 S CB 0.744 63.972 63.200 0.048 0.000 0.887 95 S HN 0.644 nan 8.310 nan 0.000 0.516 96 c N 4.316 122.992 118.600 0.126 0.000 2.638 96 c HA 0.387 4.957 4.570 0.000 0.000 0.410 96 c C 0.469 174.682 174.090 0.205 0.000 1.404 96 c CA -0.162 56.288 56.329 0.202 0.000 1.651 96 c CB -1.520 41.087 42.510 0.163 0.000 2.495 96 c HN 0.915 nan 8.230 nan 0.000 0.606 97 M N 7.441 127.202 119.600 0.269 0.000 3.200 97 M HA 0.262 4.742 4.480 0.000 0.000 0.335 97 M C -0.650 175.700 176.300 0.083 0.000 1.446 97 M CA -0.435 54.892 55.300 0.045 0.000 0.691 97 M CB -0.234 32.248 32.600 -0.197 0.000 1.409 97 M HN 0.784 nan 8.290 nan 0.000 0.488 98 Y N 1.548 122.000 120.300 0.254 0.000 2.677 98 Y HA 0.231 4.781 4.550 0.000 0.000 0.335 98 Y C -0.078 175.897 175.900 0.125 0.000 1.162 98 Y CA 0.288 58.573 58.100 0.309 0.000 1.483 98 Y CB 0.193 38.829 38.460 0.293 0.000 1.209 98 Y HN 0.440 nan 8.280 nan 0.000 0.528 99 N N 8.861 127.338 118.700 -0.372 0.000 2.420 99 N HA 0.229 4.969 4.740 0.000 0.000 0.249 99 N C -2.194 172.876 175.510 -0.733 0.000 1.033 99 N CA -2.382 50.413 53.050 -0.425 0.000 0.944 99 N CB 1.552 39.899 38.487 -0.234 0.000 1.113 99 N HN 0.382 nan 8.380 nan 0.000 0.502 100 P HA -0.128 nan 4.420 nan 0.000 0.216 100 P C 1.033 178.193 177.300 -0.233 0.000 1.150 100 P CA 1.676 64.497 63.100 -0.465 0.000 0.843 100 P CB 0.085 31.682 31.700 -0.173 0.000 0.787 101 T N -4.875 109.574 114.554 -0.176 0.000 3.118 101 T HA 0.075 4.426 4.350 0.000 0.000 0.260 101 T C 1.726 176.383 174.700 -0.073 0.000 1.139 101 T CA 0.954 62.998 62.100 -0.094 0.000 1.085 101 T CB -1.031 67.795 68.868 -0.070 0.000 0.934 101 T HN 0.109 nan 8.240 nan 0.000 0.518 102 G N 0.591 109.332 108.800 -0.099 0.000 3.233 102 G HA2 0.171 4.131 3.960 0.000 0.000 0.234 102 G HA3 0.171 4.131 3.960 0.000 0.000 0.234 102 G C 0.257 175.164 174.900 0.012 0.000 1.137 102 G CA -0.686 44.393 45.100 -0.035 0.000 0.763 102 G HN 0.557 nan 8.290 nan 0.000 0.549 103 K N 0.864 121.267 120.400 0.005 0.000 2.491 103 K HA 0.264 4.584 4.320 0.000 0.000 0.279 103 K C 1.020 177.666 176.600 0.078 0.000 1.026 103 K CA 0.405 56.752 56.287 0.099 0.000 1.070 103 K CB 0.682 33.252 32.500 0.117 0.000 0.887 103 K HN 0.040 nan 8.250 nan 0.000 0.481 104 A N 3.470 126.346 122.820 0.093 0.000 2.287 104 A HA 0.458 4.778 4.320 0.000 0.000 0.214 104 A C 0.097 177.711 177.584 0.050 0.000 1.228 104 A CA 0.660 52.733 52.037 0.059 0.000 0.939 104 A CB 0.401 19.433 19.000 0.054 0.000 0.992 104 A HN 0.830 nan 8.150 nan 0.000 0.502 105 A N -0.497 122.361 122.820 0.064 0.000 2.428 105 A HA 0.639 4.959 4.320 0.000 0.000 0.304 105 A C -0.957 176.654 177.584 0.046 0.000 1.085 105 A CA -0.018 52.045 52.037 0.044 0.000 0.605 105 A CB 0.394 19.413 19.000 0.032 0.000 1.393 105 A HN 0.786 nan 8.150 nan 0.000 0.541 106 K N -1.902 118.514 120.400 0.027 0.000 2.597 106 K HA 0.785 5.105 4.320 0.000 0.000 0.278 106 K C -0.796 175.811 176.600 0.011 0.000 0.984 106 K CA -0.211 56.081 56.287 0.010 0.000 0.775 106 K CB 1.016 33.514 32.500 -0.005 0.000 1.465 106 K HN 2.397 nan 8.250 nan 0.000 0.351 107 C N -1.219 118.083 119.300 0.003 0.000 3.312 107 C HA 0.638 5.099 4.460 0.000 0.000 0.332 107 C C -0.981 174.004 174.990 -0.008 0.000 1.340 107 C CA -0.907 58.110 59.018 -0.001 0.000 1.265 107 C CB 1.586 29.327 27.740 0.002 0.000 1.563 107 C HN 0.923 nan 8.230 nan 0.000 0.471 108 R N 1.879 122.367 120.500 -0.019 0.000 3.130 108 R HA 0.562 4.902 4.340 0.000 0.000 0.348 108 R C 0.684 176.954 176.300 -0.050 0.000 1.241 108 R CA 0.605 56.687 56.100 -0.029 0.000 1.141 108 R CB 0.533 30.816 30.300 -0.028 0.000 1.453 108 R HN 1.665 nan 8.270 nan 0.000 0.590 109 G N 1.121 109.900 108.800 -0.034 0.000 2.352 109 G HA2 -0.164 3.796 3.960 0.000 0.000 0.324 109 G HA3 -0.164 3.796 3.960 0.000 0.000 0.324 109 G C -1.505 173.368 174.900 -0.046 0.000 1.249 109 G CA -0.624 44.424 45.100 -0.086 0.000 1.053 109 G HN 0.287 nan 8.290 nan 0.000 0.492 110 Y N -1.965 118.236 120.300 -0.165 0.000 2.689 110 Y HA 0.921 5.472 4.550 0.001 0.000 0.333 110 Y C -0.715 174.953 175.900 -0.386 0.000 1.208 110 Y CA -1.425 56.483 58.100 -0.319 0.000 1.055 110 Y CB 1.382 39.747 38.460 -0.159 0.000 1.304 110 Y HN 0.860 nan 8.280 nan 0.000 0.455 111 R N 1.768 122.022 120.500 -0.410 0.000 2.574 111 R HA 0.400 4.741 4.340 0.000 0.000 0.288 111 R C -1.658 174.407 176.300 -0.391 0.000 1.004 111 R CA -0.454 55.320 56.100 -0.544 0.000 0.895 111 R CB 2.254 31.951 30.300 -1.004 0.000 1.191 111 R HN 1.080 nan 8.270 nan 0.000 0.444 112 E N 3.116 123.274 120.200 -0.070 0.000 2.242 112 E HA 0.322 4.673 4.350 0.000 0.000 0.275 112 E C -0.220 176.408 176.600 0.048 0.000 1.002 112 E CA -0.970 55.443 56.400 0.022 0.000 0.841 112 E CB 1.663 31.413 29.700 0.083 0.000 1.109 112 E HN 0.307 nan 8.360 nan 0.000 0.394 113 I N 3.141 123.763 120.570 0.086 0.000 2.472 113 I HA 0.144 4.314 4.170 0.000 0.000 0.290 113 I C -2.177 173.981 176.117 0.068 0.000 1.016 113 I CA -2.433 58.929 61.300 0.104 0.000 1.348 113 I CB 0.255 38.317 38.000 0.104 0.000 1.417 113 I HN 0.262 nan 8.210 nan 0.000 0.521 114 P HA -0.036 nan 4.420 nan 0.000 0.260 114 P C -0.325 177.002 177.300 0.046 0.000 1.185 114 P CA -0.146 62.984 63.100 0.051 0.000 0.763 114 P CB 0.175 31.906 31.700 0.051 0.000 0.776 115 E N 3.254 123.477 120.200 0.039 0.000 2.558 115 E HA 0.021 4.371 4.350 0.000 0.000 0.255 115 E C 1.161 177.784 176.600 0.038 0.000 0.968 115 E CA 0.918 57.339 56.400 0.034 0.000 0.939 115 E CB -0.528 29.189 29.700 0.030 0.000 0.921 115 E HN 0.789 nan 8.360 nan 0.000 0.477 116 G N 4.359 113.183 108.800 0.040 0.000 2.179 116 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 116 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 116 G C 0.342 175.282 174.900 0.067 0.000 0.977 116 G CA 0.277 45.409 45.100 0.052 0.000 0.641 116 G HN 0.622 nan 8.290 nan 0.000 0.533 117 N N 1.371 120.110 118.700 0.064 0.000 2.663 117 N HA 0.287 5.028 4.740 0.000 0.000 0.250 117 N C 1.371 176.945 175.510 0.106 0.000 1.129 117 N CA 0.134 53.229 53.050 0.076 0.000 0.995 117 N CB 0.205 38.730 38.487 0.064 0.000 1.324 117 N HN 0.584 nan 8.380 nan 0.000 0.512 118 E N 1.485 121.776 120.200 0.152 0.000 2.153 118 E HA -0.175 4.175 4.350 0.000 0.000 0.194 118 E C 1.075 177.820 176.600 0.242 0.000 0.988 118 E CA 1.033 57.602 56.400 0.281 0.000 0.811 118 E CB 0.382 30.294 29.700 0.353 0.000 0.746 118 E HN 0.508 nan 8.360 nan 0.000 0.466 119 K N 0.593 121.066 120.400 0.121 0.000 1.985 119 K HA -0.131 4.189 4.320 0.000 0.000 0.210 119 K C 2.182 178.824 176.600 0.070 0.000 1.047 119 K CA 1.281 57.606 56.287 0.062 0.000 0.932 119 K CB -0.172 32.350 32.500 0.037 0.000 0.716 119 K HN 0.029 nan 8.250 nan 0.000 0.439 120 A N 1.148 124.014 122.820 0.077 0.000 1.933 120 A HA -0.167 4.153 4.320 0.000 0.000 0.218 120 A C 2.068 179.707 177.584 0.091 0.000 1.175 120 A CA 1.231 53.313 52.037 0.076 0.000 0.628 120 A CB -0.553 18.493 19.000 0.077 0.000 0.814 120 A HN 0.264 nan 8.150 nan 0.000 0.444 121 L N 0.209 121.498 121.223 0.110 0.000 2.012 121 L HA -0.174 4.167 4.340 0.000 0.000 0.210 121 L C 2.348 179.309 176.870 0.152 0.000 1.073 121 L CA 2.733 57.623 54.840 0.083 0.000 0.748 121 L CB -0.589 41.454 42.059 -0.026 0.000 0.891 121 L HN 0.498 nan 8.230 nan 0.000 0.431 122 K N -0.599 119.953 120.400 0.254 0.000 2.032 122 K HA -0.256 4.064 4.320 0.000 0.000 0.209 122 K C 2.447 179.050 176.600 0.006 0.000 1.048 122 K CA 1.622 57.938 56.287 0.048 0.000 0.927 122 K CB -0.341 32.002 32.500 -0.261 0.000 0.712 122 K HN 0.311 nan 8.250 nan 0.000 0.441 123 R N 0.350 120.864 120.500 0.024 0.000 2.091 123 R HA -0.157 4.183 4.340 0.000 0.000 0.238 123 R C 2.108 178.433 176.300 0.042 0.000 1.136 123 R CA 1.539 57.660 56.100 0.036 0.000 0.959 123 R CB -0.370 29.951 30.300 0.036 0.000 0.856 123 R HN 0.330 nan 8.270 nan 0.000 0.437 124 A N 0.329 123.169 122.820 0.033 0.000 1.873 124 A HA -0.084 4.236 4.320 0.000 0.000 0.215 124 A C 2.306 179.850 177.584 -0.066 0.000 1.186 124 A CA 1.535 53.536 52.037 -0.059 0.000 0.616 124 A CB -0.535 18.450 19.000 -0.025 0.000 0.823 124 A HN 0.226 nan 8.150 nan 0.000 0.442 125 V N -0.075 119.885 119.914 0.076 0.000 2.407 125 V HA -0.238 3.883 4.120 0.000 0.000 0.248 125 V C 2.986 179.273 176.094 0.323 0.000 1.055 125 V CA 1.890 64.306 62.300 0.194 0.000 1.049 125 V CB -1.251 30.813 31.823 0.401 0.000 0.662 125 V HN 0.620 nan 8.190 nan 0.000 0.455 126 A N 0.336 123.342 122.820 0.310 0.000 1.855 126 A HA -0.202 4.118 4.320 0.000 0.000 0.215 126 A C 2.329 180.017 177.584 0.172 0.000 1.191 126 A CA 2.015 54.224 52.037 0.287 0.000 0.613 126 A CB -0.482 18.665 19.000 0.245 0.000 0.829 126 A HN 0.447 nan 8.150 nan 0.000 0.442 127 R N -0.577 119.970 120.500 0.079 0.000 2.062 127 R HA -0.041 4.299 4.340 0.000 0.000 0.231 127 R C 1.857 178.141 176.300 -0.025 0.000 1.136 127 R CA 2.279 58.391 56.100 0.021 0.000 0.948 127 R CB -0.721 29.570 30.300 -0.015 0.000 0.845 127 R HN 0.261 nan 8.270 nan 0.000 0.430 128 V N -1.225 118.600 119.914 -0.148 0.000 2.436 128 V HA 0.374 4.495 4.120 0.000 0.000 0.240 128 V C 1.170 177.125 176.094 -0.233 0.000 1.040 128 V CA 1.273 63.417 62.300 -0.261 0.000 1.052 128 V CB -0.021 31.393 31.823 -0.680 0.000 0.707 128 V HN 0.698 nan 8.190 nan 0.000 0.469 129 G N -0.754 107.857 108.800 -0.315 0.000 2.325 129 G HA2 0.070 4.030 3.960 0.000 0.000 0.285 129 G HA3 0.070 4.030 3.960 0.000 0.000 0.285 129 G C -3.246 171.361 174.900 -0.489 0.000 1.303 129 G CA -0.861 43.840 45.100 -0.666 0.000 0.970 129 G HN 0.089 nan 8.290 nan 0.000 0.490 130 P HA 0.314 nan 4.420 nan 0.000 0.259 130 P C -0.141 177.125 177.300 -0.057 0.000 1.163 130 P CA 0.097 63.106 63.100 -0.152 0.000 0.760 130 P CB 0.756 32.414 31.700 -0.069 0.000 0.762 131 V N 3.882 123.797 119.914 0.002 0.000 2.555 131 V HA 0.253 4.374 4.120 0.000 0.000 0.302 131 V C 0.291 176.419 176.094 0.057 0.000 1.038 131 V CA -0.471 61.861 62.300 0.053 0.000 0.887 131 V CB 2.042 33.889 31.823 0.040 0.000 0.991 131 V HN 0.410 nan 8.190 nan 0.000 0.434 132 S N 3.228 119.000 115.700 0.120 0.000 2.548 132 S HA 0.604 5.074 4.470 0.000 0.000 0.277 132 S C -0.164 174.441 174.600 0.009 0.000 1.315 132 S CA -0.461 57.786 58.200 0.079 0.000 1.050 132 S CB 1.162 64.465 63.200 0.171 0.000 0.918 132 S HN 0.869 nan 8.310 nan 0.000 0.497 133 V N -0.791 119.085 119.914 -0.063 0.000 3.159 133 V HA 1.014 5.134 4.120 0.000 0.000 0.308 133 V C -0.641 175.376 176.094 -0.129 0.000 1.190 133 V CA -1.356 60.882 62.300 -0.102 0.000 1.037 133 V CB 1.534 33.257 31.823 -0.167 0.000 1.060 133 V HN 0.931 nan 8.190 nan 0.000 0.437 134 A N 3.069 125.819 122.820 -0.117 0.000 2.355 134 A HA 0.996 5.316 4.320 0.000 0.000 0.317 134 A C -0.513 177.006 177.584 -0.109 0.000 1.094 134 A CA -0.588 51.372 52.037 -0.127 0.000 0.764 134 A CB 1.160 20.095 19.000 -0.110 0.000 1.230 134 A HN 1.850 nan 8.150 nan 0.000 0.448 135 I N -1.689 118.809 120.570 -0.120 0.000 3.343 135 I HA 0.688 4.858 4.170 0.000 0.000 0.315 135 I C -1.193 174.848 176.117 -0.128 0.000 1.153 135 I CA -1.005 60.233 61.300 -0.104 0.000 0.952 135 I CB 2.181 40.114 38.000 -0.111 0.000 1.287 135 I HN 0.454 nan 8.210 nan 0.000 0.472 136 D N 2.154 122.477 120.400 -0.127 0.000 2.396 136 D HA 0.573 5.213 4.640 0.000 0.000 0.225 136 D C 0.016 176.117 176.300 -0.332 0.000 1.121 136 D CA -0.326 53.587 54.000 -0.145 0.000 0.853 136 D CB 1.516 42.280 40.800 -0.059 0.000 1.043 136 D HN 0.747 nan 8.370 nan 0.000 0.500 137 A N 3.062 125.606 122.820 -0.461 0.000 2.713 137 A HA 0.218 4.538 4.320 0.000 0.000 0.296 137 A C 1.490 178.858 177.584 -0.359 0.000 1.255 137 A CA 0.100 51.580 52.037 -0.929 0.000 0.955 137 A CB -0.272 18.078 19.000 -1.083 0.000 1.149 137 A HN 0.490 nan 8.150 nan 0.000 0.538 138 S N -0.488 115.117 115.700 -0.159 0.000 2.439 138 S HA 0.152 4.622 4.470 0.000 0.000 0.224 138 S C 0.761 175.400 174.600 0.066 0.000 1.029 138 S CA -0.029 58.152 58.200 -0.031 0.000 0.946 138 S CB -0.375 62.812 63.200 -0.021 0.000 0.797 138 S HN 0.275 nan 8.310 nan 0.000 0.504 139 L N 2.987 124.282 121.223 0.118 0.000 2.514 139 L HA 0.087 4.428 4.340 0.000 0.000 0.280 139 L C 1.672 178.723 176.870 0.300 0.000 1.223 139 L CA 0.743 55.712 54.840 0.216 0.000 0.864 139 L CB -0.455 41.773 42.059 0.283 0.000 1.118 139 L HN 0.315 nan 8.230 nan 0.000 0.494 140 T N 1.062 115.785 114.554 0.281 0.000 2.803 140 T HA -0.152 4.199 4.350 0.000 0.000 0.269 140 T C 1.846 176.834 174.700 0.480 0.000 1.052 140 T CA 1.689 64.007 62.100 0.363 0.000 1.136 140 T CB 0.047 69.111 68.868 0.326 0.000 0.864 140 T HN 0.839 nan 8.240 nan 0.000 0.467 141 S N 0.739 116.708 115.700 0.449 0.000 2.419 141 S HA -0.070 4.401 4.470 0.000 0.000 0.233 141 S C 1.761 176.742 174.600 0.636 0.000 1.016 141 S CA 0.542 59.056 58.200 0.523 0.000 0.974 141 S CB -0.726 62.761 63.200 0.477 0.000 0.786 141 S HN 0.500 nan 8.310 nan 0.000 0.492 142 F N 2.128 122.301 119.950 0.372 0.000 2.149 142 F HA 0.106 4.634 4.527 0.000 0.000 0.294 142 F C 2.778 178.771 175.800 0.321 0.000 1.095 142 F CA 1.410 59.454 58.000 0.074 0.000 1.276 142 F CB -0.540 38.434 39.000 -0.044 0.000 1.023 142 F HN 0.244 nan 8.300 nan 0.000 0.480 143 Q N -0.461 119.656 119.800 0.528 0.000 2.135 143 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 143 Q C 1.089 177.125 176.000 0.060 0.000 0.981 143 Q CA 2.019 58.013 55.803 0.318 0.000 0.856 143 Q CB -0.327 28.340 28.738 -0.118 0.000 0.902 143 Q HN 0.460 nan 8.270 nan 0.000 0.425 144 F N -0.375 119.744 119.950 0.281 0.000 2.639 144 F HA 0.184 4.711 4.527 0.000 0.000 0.300 144 F C -0.022 175.776 175.800 -0.002 0.000 1.109 144 F CA -0.796 57.276 58.000 0.121 0.000 1.335 144 F CB -0.153 38.905 39.000 0.097 0.000 1.014 144 F HN 0.081 nan 8.300 nan 0.000 0.537 145 Y N 1.247 121.499 120.300 -0.081 0.000 2.578 145 Y HA 0.169 4.720 4.550 0.000 0.000 0.339 145 Y C 1.295 176.965 175.900 -0.384 0.000 1.231 145 Y CA 0.352 58.318 58.100 -0.223 0.000 1.461 145 Y CB 0.867 39.072 38.460 -0.425 0.000 1.323 145 Y HN 0.147 nan 8.280 nan 0.000 0.590 146 S N 1.806 116.812 115.700 -1.156 0.000 2.874 146 S HA 0.387 4.857 4.470 0.000 0.000 0.271 146 S C -0.528 173.507 174.600 -0.942 0.000 1.061 146 S CA -0.515 57.169 58.200 -0.860 0.000 1.029 146 S CB 0.571 63.526 63.200 -0.408 0.000 0.925 146 S HN 0.524 nan 8.310 nan 0.000 0.459 147 K N 0.430 120.239 120.400 -0.986 0.000 2.536 147 K HA 0.615 4.936 4.320 0.000 0.000 0.269 147 K C -0.411 176.022 176.600 -0.278 0.000 0.965 147 K CA -0.155 55.830 56.287 -0.504 0.000 0.860 147 K CB 2.052 34.400 32.500 -0.254 0.000 1.423 147 K HN 0.572 nan 8.250 nan 0.000 0.438 148 G N -0.195 108.579 108.800 -0.042 0.000 2.756 148 G HA2 -0.182 3.778 3.960 0.000 0.000 0.678 148 G HA3 -0.182 3.778 3.960 0.000 0.000 0.678 148 G C -1.043 173.997 174.900 0.233 0.000 1.349 148 G CA -0.888 44.254 45.100 0.070 0.000 0.847 148 G HN 0.346 nan 8.290 nan 0.000 0.548 149 V N 1.660 121.676 119.914 0.171 0.000 2.427 149 V HA 0.364 4.484 4.120 0.000 0.000 0.268 149 V C 0.658 176.934 176.094 0.303 0.000 1.046 149 V CA -0.070 62.350 62.300 0.200 0.000 0.970 149 V CB 0.582 32.488 31.823 0.139 0.000 1.001 149 V HN 0.820 nan 8.190 nan 0.000 0.476 150 Y N 6.713 127.157 120.300 0.240 0.000 2.480 150 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 150 Y C -0.537 175.562 175.900 0.332 0.000 1.220 150 Y CA -0.061 58.197 58.100 0.263 0.000 1.430 150 Y CB 0.463 38.960 38.460 0.062 0.000 1.311 150 Y HN 0.635 nan 8.280 nan 0.000 0.575 151 Y N 4.383 124.253 120.300 -0.717 0.000 2.583 151 Y HA 0.342 4.892 4.550 0.001 0.000 0.330 151 Y C -2.296 173.262 175.900 -0.569 0.000 1.185 151 Y CA -1.203 56.613 58.100 -0.472 0.000 1.107 151 Y CB 1.280 39.665 38.460 -0.125 0.000 1.344 151 Y HN 0.721 nan 8.280 nan 0.000 0.463 152 D N 3.921 123.776 120.400 -0.909 0.000 2.804 152 D HA 0.192 4.832 4.640 0.000 0.000 0.209 152 D C -0.162 175.797 176.300 -0.568 0.000 1.314 152 D CA -0.286 53.380 54.000 -0.557 0.000 0.894 152 D CB 1.861 42.502 40.800 -0.264 0.000 1.615 152 D HN 0.854 nan 8.370 nan 0.000 0.571 153 E N 0.691 120.647 120.200 -0.406 0.000 2.209 153 E HA -0.113 4.237 4.350 0.000 0.000 0.196 153 E C 1.307 177.829 176.600 -0.130 0.000 0.993 153 E CA 1.115 57.372 56.400 -0.238 0.000 0.819 153 E CB 0.231 29.886 29.700 -0.075 0.000 0.745 153 E HN 0.274 nan 8.360 nan 0.000 0.477 154 S N 0.090 115.737 115.700 -0.088 0.000 2.515 154 S HA -0.045 4.425 4.470 0.000 0.000 0.231 154 S C 0.856 175.451 174.600 -0.009 0.000 0.987 154 S CA -0.149 58.036 58.200 -0.024 0.000 0.936 154 S CB -0.117 63.091 63.200 0.014 0.000 0.766 154 S HN 0.305 nan 8.310 nan 0.000 0.528 155 c N 3.716 122.297 118.600 -0.032 0.000 2.634 155 c HA 0.190 4.760 4.570 0.000 0.000 0.418 155 c C 0.600 174.693 174.090 0.004 0.000 1.373 155 c CA -0.585 55.752 56.329 0.014 0.000 1.756 155 c CB -0.839 41.691 42.510 0.034 0.000 2.589 155 c HN 0.382 nan 8.230 nan 0.000 0.602 156 N N 1.828 120.536 118.700 0.013 0.000 2.437 156 N HA 0.143 4.883 4.740 0.000 0.000 0.259 156 N C 0.844 176.360 175.510 0.011 0.000 0.983 156 N CA 0.049 53.105 53.050 0.009 0.000 0.937 156 N CB 1.611 40.102 38.487 0.006 0.000 1.122 156 N HN 0.801 nan 8.380 nan 0.000 0.499 157 S N 1.666 117.377 115.700 0.019 0.000 2.555 157 S HA 0.006 4.477 4.470 0.000 0.000 0.230 157 S C 0.627 175.236 174.600 0.015 0.000 0.978 157 S CA 0.627 58.840 58.200 0.023 0.000 0.934 157 S CB 0.256 63.477 63.200 0.036 0.000 0.766 157 S HN 0.513 nan 8.310 nan 0.000 0.533 158 D N 1.210 121.617 120.400 0.011 0.000 2.423 158 D HA 0.105 4.746 4.640 0.000 0.000 0.208 158 D C 0.166 176.468 176.300 0.002 0.000 1.068 158 D CA 0.134 54.139 54.000 0.009 0.000 0.860 158 D CB -0.119 40.688 40.800 0.012 0.000 0.992 158 D HN 0.350 nan 8.370 nan 0.000 0.504 159 N N 1.708 120.405 118.700 -0.003 0.000 3.298 159 N HA 0.072 4.812 4.740 0.000 0.000 0.292 159 N C -0.548 174.946 175.510 -0.026 0.000 1.271 159 N CA -0.068 52.975 53.050 -0.012 0.000 1.184 159 N CB -0.421 38.060 38.487 -0.011 0.000 1.452 159 N HN 0.088 nan 8.380 nan 0.000 0.534 160 L N 2.056 123.262 121.223 -0.028 0.000 2.477 160 L HA 0.124 4.464 4.340 0.000 0.000 0.272 160 L C 0.684 177.519 176.870 -0.058 0.000 1.157 160 L CA -0.128 54.684 54.840 -0.047 0.000 0.889 160 L CB 0.212 42.244 42.059 -0.046 0.000 1.158 160 L HN 0.484 nan 8.230 nan 0.000 0.473 161 N N -0.009 118.656 118.700 -0.059 0.000 2.116 161 N HA 0.090 4.830 4.740 0.000 0.000 0.230 161 N C -0.354 175.174 175.510 0.029 0.000 1.326 161 N CA -0.496 52.531 53.050 -0.038 0.000 0.867 161 N CB 0.377 38.840 38.487 -0.041 0.000 1.174 161 N HN 0.546 nan 8.380 nan 0.000 0.506 162 H N 0.445 119.426 119.070 -0.149 0.000 3.042 162 H HA 0.738 5.294 4.556 0.001 0.000 0.345 162 H C -1.553 173.677 175.328 -0.162 0.000 1.052 162 H CA -0.963 54.992 56.048 -0.154 0.000 1.311 162 H CB 1.561 31.180 29.762 -0.238 0.000 1.810 162 H HN 0.263 nan 8.280 nan 0.000 0.505 163 A N 4.090 126.679 122.820 -0.386 0.000 2.309 163 A HA 0.710 5.030 4.320 0.000 0.000 0.298 163 A C -0.741 176.517 177.584 -0.543 0.000 1.165 163 A CA -0.346 51.491 52.037 -0.333 0.000 0.821 163 A CB 0.773 19.674 19.000 -0.164 0.000 1.102 163 A HN 0.495 nan 8.150 nan 0.000 0.500 164 V N 2.029 121.722 119.914 -0.368 0.000 3.182 164 V HA 0.609 4.730 4.120 0.000 0.000 0.308 164 V C -1.591 174.399 176.094 -0.174 0.000 1.240 164 V CA -0.660 61.434 62.300 -0.343 0.000 1.063 164 V CB 2.340 33.956 31.823 -0.344 0.000 1.076 164 V HN 0.929 nan 8.190 nan 0.000 0.446 165 L N 2.616 123.765 121.223 -0.123 0.000 2.305 165 L HA 0.860 5.201 4.340 0.000 0.000 0.284 165 L C 0.109 176.994 176.870 0.025 0.000 1.013 165 L CA -0.038 54.781 54.840 -0.034 0.000 0.819 165 L CB 1.226 43.282 42.059 -0.006 0.000 1.227 165 L HN 0.764 nan 8.230 nan 0.000 0.417 166 A N 4.625 127.460 122.820 0.026 0.000 2.343 166 A HA 0.429 4.750 4.320 0.000 0.000 0.305 166 A C 0.392 178.075 177.584 0.164 0.000 1.308 166 A CA -0.197 51.889 52.037 0.082 0.000 0.949 166 A CB 0.624 19.600 19.000 -0.041 0.000 1.148 166 A HN 0.688 nan 8.150 nan 0.000 0.545 167 V N 2.877 122.942 119.914 0.252 0.000 3.376 167 V HA 0.539 4.659 4.120 0.000 0.000 0.313 167 V C 0.872 177.191 176.094 0.374 0.000 1.393 167 V CA 1.326 63.801 62.300 0.292 0.000 1.125 167 V CB -0.473 31.537 31.823 0.312 0.000 1.037 167 V HN 1.417 nan 8.190 nan 0.000 0.440 168 G N -0.275 108.765 108.800 0.400 0.000 2.333 168 G HA2 0.358 4.318 3.960 0.000 0.000 0.288 168 G HA3 0.358 4.318 3.960 0.000 0.000 0.288 168 G C -1.542 173.654 174.900 0.494 0.000 1.286 168 G CA 0.029 45.333 45.100 0.340 0.000 0.865 168 G HN 0.733 nan 8.290 nan 0.000 0.506 169 Y N -2.531 117.859 120.300 0.149 0.000 2.662 169 Y HA 0.810 5.361 4.550 0.000 0.000 0.334 169 Y C 0.144 175.882 175.900 -0.270 0.000 1.185 169 Y CA -0.323 57.746 58.100 -0.052 0.000 1.074 169 Y CB 0.973 39.347 38.460 -0.143 0.000 1.330 169 Y HN 2.058 nan 8.280 nan 0.000 0.458 170 G N 0.654 109.127 108.800 -0.544 0.000 2.435 170 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 170 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 170 G C -2.402 172.126 174.900 -0.619 0.000 1.240 170 G CA -0.396 44.397 45.100 -0.511 0.000 0.872 170 G HN 1.236 nan 8.290 nan 0.000 0.480 171 I N 0.190 120.605 120.570 -0.257 0.000 2.571 171 I HA 0.652 4.822 4.170 0.000 0.000 0.289 171 I C -1.320 174.848 176.117 0.085 0.000 1.115 171 I CA -0.671 60.584 61.300 -0.075 0.000 1.045 171 I CB 2.131 40.087 38.000 -0.073 0.000 1.238 171 I HN 0.615 nan 8.210 nan 0.000 0.424 172 Q N 7.211 127.113 119.800 0.170 0.000 2.327 172 Q HA 0.363 4.703 4.340 0.000 0.000 0.270 172 Q C -0.646 175.390 176.000 0.060 0.000 1.022 172 Q CA -0.608 55.267 55.803 0.120 0.000 0.773 172 Q CB 1.081 29.894 28.738 0.125 0.000 1.251 172 Q HN 0.569 nan 8.270 nan 0.000 0.457 173 K N 2.740 123.157 120.400 0.029 0.000 3.035 173 K HA -0.257 4.063 4.320 0.000 0.000 0.262 173 K C 0.526 177.129 176.600 0.005 0.000 1.024 173 K CA 1.152 57.446 56.287 0.011 0.000 0.748 173 K CB -2.108 30.397 32.500 0.008 0.000 1.247 173 K HN 1.169 nan 8.250 nan 0.000 0.482 174 G N -0.661 108.141 108.800 0.003 0.000 2.194 174 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 174 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 174 G C -0.210 174.682 174.900 -0.013 0.000 0.987 174 G CA 0.083 45.176 45.100 -0.010 0.000 0.635 174 G HN 0.343 nan 8.290 nan 0.000 0.520 175 N N 1.461 120.167 118.700 0.011 0.000 2.425 175 N HA 0.358 5.098 4.740 0.000 0.000 0.268 175 N C -0.042 175.489 175.510 0.034 0.000 0.991 175 N CA -0.192 52.867 53.050 0.014 0.000 0.931 175 N CB 1.307 39.815 38.487 0.034 0.000 1.130 175 N HN 0.390 nan 8.380 nan 0.000 0.493 176 K N 2.228 122.601 120.400 -0.046 0.000 2.295 176 K HA 0.166 4.486 4.320 0.000 0.000 0.270 176 K C 0.293 176.828 176.600 -0.109 0.000 1.011 176 K CA -0.157 56.043 56.287 -0.146 0.000 0.953 176 K CB 0.626 33.008 32.500 -0.198 0.000 0.956 176 K HN 0.692 nan 8.250 nan 0.000 0.477 177 H N -0.589 118.387 119.070 -0.157 0.000 2.960 177 H HA 0.316 4.872 4.556 0.000 0.000 0.323 177 H C -1.473 173.769 175.328 -0.143 0.000 1.326 177 H CA -1.136 54.842 56.048 -0.117 0.000 1.124 177 H CB 0.702 30.491 29.762 0.044 0.000 1.853 177 H HN 0.586 nan 8.280 nan 0.000 0.536 178 W N 0.948 122.480 121.300 0.386 0.000 2.573 178 W HA 0.552 5.212 4.660 0.000 0.000 0.326 178 W C -0.224 176.520 176.519 0.374 0.000 1.049 178 W CA -0.913 56.623 57.345 0.318 0.000 1.220 178 W CB 1.701 31.292 29.460 0.218 0.000 1.373 178 W HN 0.286 nan 8.180 nan 0.000 0.507 179 I N 5.839 126.774 120.570 0.609 0.000 2.291 179 I HA 0.166 4.336 4.170 0.000 0.000 0.292 179 I C -0.340 176.006 176.117 0.381 0.000 1.064 179 I CA -0.550 60.999 61.300 0.416 0.000 1.269 179 I CB -0.029 38.153 38.000 0.302 0.000 1.418 179 I HN 0.118 nan 8.210 nan 0.000 0.485 180 I N 6.597 127.369 120.570 0.337 0.000 2.412 180 I HA 0.313 4.484 4.170 0.000 0.000 0.296 180 I C 0.150 176.407 176.117 0.233 0.000 0.987 180 I CA -0.747 60.698 61.300 0.241 0.000 1.180 180 I CB 1.575 39.662 38.000 0.144 0.000 1.340 180 I HN 0.533 nan 8.210 nan 0.000 0.455 181 K N 4.822 125.255 120.400 0.056 0.000 2.263 181 K HA 0.295 4.615 4.320 0.000 0.000 0.272 181 K C -0.430 175.977 176.600 -0.321 0.000 1.033 181 K CA -0.450 55.650 56.287 -0.311 0.000 0.884 181 K CB 0.929 33.326 32.500 -0.172 0.000 1.107 181 K HN 0.507 nan 8.250 nan 0.000 0.460 182 N N 0.577 119.035 118.700 -0.403 0.000 2.478 182 N HA 0.199 4.939 4.740 0.000 0.000 0.275 182 N C -0.563 174.654 175.510 -0.489 0.000 1.221 182 N CA -0.447 52.295 53.050 -0.514 0.000 0.979 182 N CB 1.428 39.447 38.487 -0.779 0.000 1.202 182 N HN 0.503 nan 8.380 nan 0.000 0.564 183 S N -0.243 115.100 115.700 -0.594 0.000 2.592 183 S HA 0.267 4.738 4.470 0.000 0.000 0.243 183 S C -0.450 173.988 174.600 -0.271 0.000 1.160 183 S CA -0.660 57.233 58.200 -0.510 0.000 1.145 183 S CB -0.496 62.248 63.200 -0.758 0.000 0.909 183 S HN 0.532 nan 8.310 nan 0.000 0.487 184 W N 2.159 123.208 121.300 -0.419 0.000 2.926 184 W HA 0.612 5.272 4.660 0.001 0.000 0.419 184 W C 1.084 177.501 176.519 -0.170 0.000 0.993 184 W CA -0.504 56.614 57.345 -0.378 0.000 2.025 184 W CB -0.471 28.599 29.460 -0.650 0.000 1.152 184 W HN 0.727 nan 8.180 nan 0.000 0.659 185 G N 0.710 109.540 108.800 0.050 0.000 2.746 185 G HA2 -0.247 3.713 3.960 0.000 0.000 0.685 185 G HA3 -0.247 3.713 3.960 0.000 0.000 0.685 185 G C 0.646 175.630 174.900 0.139 0.000 1.350 185 G CA -0.366 44.778 45.100 0.075 0.000 0.837 185 G HN 0.182 nan 8.290 nan 0.000 0.564 186 E N -0.017 120.252 120.200 0.115 0.000 2.208 186 E HA -0.055 4.296 4.350 0.000 0.000 0.193 186 E C 1.892 178.584 176.600 0.153 0.000 0.988 186 E CA 0.800 57.280 56.400 0.133 0.000 0.828 186 E CB -0.015 29.747 29.700 0.104 0.000 0.763 186 E HN 0.560 nan 8.360 nan 0.000 0.478 187 N N 0.003 118.794 118.700 0.150 0.000 2.515 187 N HA -0.043 4.698 4.740 0.000 0.000 0.191 187 N C -0.188 175.424 175.510 0.170 0.000 1.182 187 N CA -0.136 52.991 53.050 0.129 0.000 0.879 187 N CB 0.155 38.703 38.487 0.102 0.000 0.984 187 N HN 0.122 nan 8.380 nan 0.000 0.453 188 W N 0.880 122.217 121.300 0.062 0.000 2.578 188 W HA 0.451 5.111 4.660 0.000 0.000 0.346 188 W C 0.971 177.539 176.519 0.081 0.000 1.075 188 W CA 0.274 57.669 57.345 0.082 0.000 1.233 188 W CB 0.667 30.214 29.460 0.143 0.000 1.358 188 W HN 0.098 nan 8.180 nan 0.000 0.574 189 G N 3.230 111.227 108.800 -1.338 0.000 2.614 189 G HA2 -0.406 3.555 3.960 0.000 0.000 0.303 189 G HA3 -0.406 3.555 3.960 0.000 0.000 0.303 189 G C -0.115 174.566 174.900 -0.365 0.000 1.270 189 G CA 0.677 45.091 45.100 -1.144 0.000 0.988 189 G HN 0.859 nan 8.290 nan 0.000 0.551 190 N N 1.743 120.387 118.700 -0.094 0.000 2.801 190 N HA 0.331 5.071 4.740 0.000 0.000 0.235 190 N C 0.195 175.786 175.510 0.136 0.000 1.069 190 N CA 0.210 53.271 53.050 0.019 0.000 0.946 190 N CB -0.384 38.154 38.487 0.086 0.000 1.212 190 N HN 0.648 nan 8.380 nan 0.000 0.509 191 K N 1.655 122.118 120.400 0.106 0.000 3.096 191 K HA -0.211 4.110 4.320 0.000 0.000 0.266 191 K C 0.656 177.408 176.600 0.254 0.000 1.043 191 K CA 0.724 57.114 56.287 0.171 0.000 0.758 191 K CB -1.611 30.992 32.500 0.172 0.000 1.260 191 K HN 0.811 nan 8.250 nan 0.000 0.481 192 G N -1.669 107.275 108.800 0.240 0.000 2.159 192 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 192 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 192 G C -0.256 174.683 174.900 0.065 0.000 0.977 192 G CA 0.582 45.816 45.100 0.224 0.000 0.652 192 G HN 0.346 nan 8.290 nan 0.000 0.531 193 Y N -0.932 119.492 120.300 0.207 0.000 2.598 193 Y HA 0.804 5.354 4.550 0.000 0.000 0.340 193 Y C 0.314 176.266 175.900 0.087 0.000 1.038 193 Y CA -0.929 57.265 58.100 0.155 0.000 1.100 193 Y CB 2.002 40.520 38.460 0.095 0.000 1.281 193 Y HN 0.271 nan 8.280 nan 0.000 0.488 194 I N 2.562 123.233 120.570 0.168 0.000 2.644 194 I HA 0.394 4.564 4.170 0.000 0.000 0.291 194 I C -1.956 174.100 176.117 -0.102 0.000 1.180 194 I CA -0.691 60.452 61.300 -0.261 0.000 1.040 194 I CB 1.234 38.846 38.000 -0.647 0.000 1.255 194 I HN 0.470 nan 8.210 nan 0.000 0.422 195 L N 7.750 128.904 121.223 -0.115 0.000 2.257 195 L HA 0.498 4.838 4.340 0.000 0.000 0.290 195 L C -0.378 176.544 176.870 0.086 0.000 1.044 195 L CA -0.285 54.550 54.840 -0.008 0.000 0.810 195 L CB 1.162 43.072 42.059 -0.249 0.000 1.193 195 L HN 0.553 nan 8.230 nan 0.000 0.425 196 M N 2.440 122.200 119.600 0.266 0.000 2.472 196 M HA 0.524 5.004 4.480 0.000 0.000 0.331 196 M C 0.358 176.912 176.300 0.424 0.000 1.170 196 M CA -0.552 54.979 55.300 0.385 0.000 1.009 196 M CB 2.009 34.868 32.600 0.430 0.000 1.672 196 M HN 0.664 nan 8.290 nan 0.000 0.453 197 A N 2.578 125.628 122.820 0.384 0.000 2.565 197 A HA 0.168 4.488 4.320 0.000 0.000 0.237 197 A C -0.070 177.649 177.584 0.225 0.000 1.053 197 A CA 0.428 52.626 52.037 0.269 0.000 0.755 197 A CB 0.037 19.200 19.000 0.273 0.000 0.980 197 A HN 0.892 nan 8.150 nan 0.000 0.506 198 R N 2.173 122.654 120.500 -0.031 0.000 2.637 198 R HA 0.411 4.751 4.340 0.000 0.000 0.291 198 R C -0.251 175.976 176.300 -0.122 0.000 0.963 198 R CA -0.431 55.499 56.100 -0.283 0.000 0.901 198 R CB 0.501 30.271 30.300 -0.882 0.000 1.160 198 R HN 0.821 nan 8.270 nan 0.000 0.457 199 N N 1.752 120.441 118.700 -0.019 0.000 2.741 199 N HA -0.183 4.557 4.740 0.000 0.000 0.250 199 N C -1.131 174.403 175.510 0.040 0.000 1.115 199 N CA 1.123 54.178 53.050 0.009 0.000 0.724 199 N CB -0.835 37.614 38.487 -0.062 0.000 1.090 199 N HN 0.635 nan 8.380 nan 0.000 0.558 200 K N 1.029 121.490 120.400 0.102 0.000 2.847 200 K HA 0.223 4.543 4.320 0.000 0.000 0.213 200 K C -0.191 176.521 176.600 0.188 0.000 1.174 200 K CA -0.369 55.993 56.287 0.125 0.000 1.095 200 K CB 0.008 32.593 32.500 0.142 0.000 1.581 200 K HN 0.102 nan 8.250 nan 0.000 0.514 201 N N 2.092 120.874 118.700 0.136 0.000 2.740 201 N HA -0.254 4.486 4.740 0.000 0.000 0.248 201 N C -0.824 174.770 175.510 0.140 0.000 1.062 201 N CA 1.133 54.259 53.050 0.127 0.000 0.704 201 N CB -1.423 37.137 38.487 0.121 0.000 0.968 201 N HN 0.718 nan 8.380 nan 0.000 0.547 202 N N -1.694 117.107 118.700 0.168 0.000 2.727 202 N HA -0.215 4.525 4.740 0.000 0.000 0.251 202 N C -0.095 175.518 175.510 0.173 0.000 1.040 202 N CA 1.014 54.170 53.050 0.176 0.000 0.712 202 N CB -1.028 37.532 38.487 0.122 0.000 0.912 202 N HN 0.631 nan 8.380 nan 0.000 0.545 203 A N 0.603 123.559 122.820 0.227 0.000 2.566 203 A HA 0.316 4.636 4.320 0.000 0.000 0.245 203 A C 1.821 179.514 177.584 0.182 0.000 1.056 203 A CA 0.625 52.791 52.037 0.216 0.000 0.757 203 A CB -0.357 18.835 19.000 0.322 0.000 0.979 203 A HN 1.366 nan 8.150 nan 0.000 0.508 204 c N 0.690 119.361 118.600 0.119 0.000 4.326 204 c HA -0.157 4.413 4.570 0.000 0.000 0.284 204 c C 1.726 175.846 174.090 0.050 0.000 1.419 204 c CA 0.801 57.183 56.329 0.089 0.000 1.920 204 c CB -2.323 40.270 42.510 0.138 0.000 1.306 204 c HN 2.872 nan 8.230 nan 0.000 0.786 205 G N -0.614 108.220 108.800 0.057 0.000 2.160 205 G HA2 -0.297 3.664 3.960 0.000 0.000 0.251 205 G HA3 -0.297 3.664 3.960 0.000 0.000 0.251 205 G C 0.488 175.389 174.900 0.003 0.000 1.008 205 G CA 0.477 45.594 45.100 0.029 0.000 0.724 205 G HN 1.064 nan 8.290 nan 0.000 0.514 206 I N 0.392 120.969 120.570 0.013 0.000 2.300 206 I HA 0.032 4.203 4.170 0.000 0.000 0.252 206 I C 2.380 178.409 176.117 -0.146 0.000 1.119 206 I CA 2.857 64.105 61.300 -0.087 0.000 1.384 206 I CB 0.026 37.965 38.000 -0.102 0.000 1.062 206 I HN 0.682 nan 8.210 nan 0.000 0.426 207 A N -0.820 121.966 122.820 -0.056 0.000 2.535 207 A HA 0.244 4.565 4.320 0.000 0.000 0.273 207 A C 1.517 179.096 177.584 -0.008 0.000 1.267 207 A CA -0.170 51.839 52.037 -0.048 0.000 0.940 207 A CB -0.556 18.451 19.000 0.011 0.000 1.101 207 A HN 0.366 nan 8.150 nan 0.000 0.521 208 N N -0.360 118.336 118.700 -0.007 0.000 2.300 208 N HA 0.044 4.785 4.740 0.000 0.000 0.179 208 N C -0.084 175.431 175.510 0.009 0.000 1.016 208 N CA 0.912 53.967 53.050 0.008 0.000 0.876 208 N CB 0.189 38.682 38.487 0.010 0.000 0.979 208 N HN 0.406 nan 8.380 nan 0.000 0.432 209 L N 0.242 121.462 121.223 -0.005 0.000 2.448 209 L HA 0.540 4.880 4.340 0.000 0.000 0.257 209 L C -1.261 175.606 176.870 -0.005 0.000 1.504 209 L CA -0.325 54.519 54.840 0.007 0.000 0.852 209 L CB 0.643 42.709 42.059 0.011 0.000 1.051 209 L HN -0.109 nan 8.230 nan 0.000 0.518 210 A N 1.398 124.223 122.820 0.008 0.000 2.355 210 A HA 1.000 5.320 4.320 0.000 0.000 0.324 210 A C -0.452 177.177 177.584 0.074 0.000 1.117 210 A CA 0.180 52.231 52.037 0.023 0.000 0.785 210 A CB 1.598 20.596 19.000 -0.005 0.000 1.254 210 A HN 0.650 nan 8.150 nan 0.000 0.453 211 S N -0.385 115.393 115.700 0.130 0.000 2.611 211 S HA 0.849 5.319 4.470 0.000 0.000 0.268 211 S C -0.973 173.774 174.600 0.246 0.000 1.156 211 S CA -0.631 57.650 58.200 0.135 0.000 0.817 211 S CB 0.944 64.202 63.200 0.098 0.000 1.122 211 S HN 1.850 nan 8.310 nan 0.000 0.466 212 F N -1.501 118.452 119.950 0.005 0.000 2.608 212 F HA 0.877 5.404 4.527 0.000 0.000 0.309 212 F C -3.243 172.275 175.800 -0.471 0.000 1.103 212 F CA -2.297 55.586 58.000 -0.196 0.000 0.954 212 F CB 1.392 40.332 39.000 -0.101 0.000 1.267 212 F HN 0.474 nan 8.300 nan 0.000 0.444 213 P HA 0.249 nan 4.420 nan 0.000 0.274 213 P C -1.523 175.693 177.300 -0.139 0.000 1.231 213 P CA -0.372 62.330 63.100 -0.663 0.000 0.790 213 P CB 1.660 32.934 31.700 -0.710 0.000 0.951 214 K N 2.373 122.709 120.400 -0.107 0.000 2.270 214 K HA 0.558 4.878 4.320 0.000 0.000 0.255 214 K C 0.192 176.779 176.600 -0.021 0.000 0.936 214 K CA -0.651 55.633 56.287 -0.004 0.000 0.809 214 K CB 1.880 34.365 32.500 -0.025 0.000 1.131 214 K HN 0.473 nan 8.250 nan 0.000 0.427 215 M N 0.000 119.600 119.600 0.000 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 215 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411