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 2xu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFEXXXXXNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.077 19.000 0.128 0.000 0.831 2 P HA 0.442 nan 4.420 nan 0.000 0.272 2 P C 0.687 178.081 177.300 0.158 0.000 1.240 2 P CA -0.491 62.651 63.100 0.069 0.000 0.791 2 P CB 0.487 32.172 31.700 -0.024 0.000 0.978 3 R N -0.077 120.493 120.500 0.116 0.000 2.115 3 R HA 0.025 4.365 4.340 0.001 0.000 0.230 3 R C 0.493 177.002 176.300 0.349 0.000 1.111 3 R CA 1.169 57.386 56.100 0.195 0.000 0.976 3 R CB -0.086 30.245 30.300 0.051 0.000 0.870 3 R HN 0.729 nan 8.270 nan 0.000 0.445 4 S N -1.164 114.586 115.700 0.084 0.000 2.556 4 S HA 0.582 5.053 4.470 0.001 0.000 0.271 4 S C -0.767 173.474 174.600 -0.599 0.000 1.135 4 S CA -0.974 57.044 58.200 -0.304 0.000 0.858 4 S CB 2.714 65.753 63.200 -0.268 0.000 1.114 4 S HN -0.143 nan 8.310 nan 0.000 0.468 5 V N 1.436 120.794 119.914 -0.926 0.000 2.888 5 V HA 0.704 4.824 4.120 0.001 0.000 0.309 5 V C -1.610 174.107 176.094 -0.629 0.000 1.114 5 V CA -0.491 61.304 62.300 -0.841 0.000 0.940 5 V CB 2.134 33.351 31.823 -1.010 0.000 1.021 5 V HN 1.056 nan 8.190 nan 0.000 0.426 6 D N 2.068 122.126 120.400 -0.569 0.000 2.323 6 D HA 0.271 4.912 4.640 0.001 0.000 0.242 6 D C -0.006 176.104 176.300 -0.317 0.000 1.347 6 D CA -0.423 53.372 54.000 -0.342 0.000 0.988 6 D CB 0.950 41.613 40.800 -0.229 0.000 1.314 6 D HN 0.508 nan 8.370 nan 0.000 0.564 7 W N 2.368 123.583 121.300 -0.143 0.000 2.611 7 W HA 0.036 4.697 4.660 0.000 0.000 0.251 7 W C 2.074 178.546 176.519 -0.079 0.000 1.265 7 W CA -0.096 57.135 57.345 -0.190 0.000 1.295 7 W CB 0.297 29.610 29.460 -0.246 0.000 1.129 7 W HN 0.267 nan 8.180 nan 0.000 0.630 8 R N 0.339 120.912 120.500 0.121 0.000 2.092 8 R HA -0.127 4.213 4.340 0.001 0.000 0.231 8 R C 1.594 177.916 176.300 0.036 0.000 1.119 8 R CA 1.458 57.603 56.100 0.073 0.000 0.970 8 R CB -0.420 29.882 30.300 0.003 0.000 0.864 8 R HN 0.256 nan 8.270 nan 0.000 0.440 9 E N 0.371 120.568 120.200 -0.005 0.000 2.338 9 E HA -0.095 4.256 4.350 0.001 0.000 0.197 9 E C 1.094 177.721 176.600 0.045 0.000 1.007 9 E CA 0.678 57.072 56.400 -0.009 0.000 0.849 9 E CB 0.297 29.963 29.700 -0.057 0.000 0.774 9 E HN 0.091 nan 8.360 nan 0.000 0.506 10 K N -0.769 119.702 120.400 0.117 0.000 2.374 10 K HA 0.144 4.465 4.320 0.001 0.000 0.196 10 K C 0.999 177.750 176.600 0.252 0.000 1.023 10 K CA 0.657 57.106 56.287 0.269 0.000 1.103 10 K CB 1.019 33.783 32.500 0.439 0.000 0.848 10 K HN 0.209 nan 8.250 nan 0.000 0.528 11 G N 1.200 110.016 108.800 0.025 0.000 2.132 11 G HA2 -0.297 3.664 3.960 0.001 0.000 0.234 11 G HA3 -0.297 3.664 3.960 0.001 0.000 0.234 11 G C 0.412 174.773 174.900 -0.899 0.000 0.989 11 G CA 0.015 44.892 45.100 -0.372 0.000 0.676 11 G HN 0.288 nan 8.290 nan 0.000 0.522 12 Y N -0.354 119.612 120.300 -0.557 0.000 2.523 12 Y HA 0.413 4.963 4.550 0.000 0.000 0.279 12 Y C 1.374 177.161 175.900 -0.187 0.000 1.139 12 Y CA 0.560 58.408 58.100 -0.420 0.000 1.296 12 Y CB 0.772 39.164 38.460 -0.112 0.000 1.045 12 Y HN 0.209 nan 8.280 nan 0.000 0.538 13 V N 0.563 120.493 119.914 0.028 0.000 2.531 13 V HA 0.285 4.405 4.120 0.001 0.000 0.301 13 V C 0.172 176.300 176.094 0.058 0.000 1.034 13 V CA -1.222 61.132 62.300 0.090 0.000 0.865 13 V CB 1.460 33.389 31.823 0.177 0.000 0.995 13 V HN 0.177 nan 8.190 nan 0.000 0.424 14 T N 3.505 118.096 114.554 0.061 0.000 2.788 14 T HA 0.479 4.829 4.350 0.001 0.000 0.287 14 T C -2.311 172.444 174.700 0.092 0.000 1.007 14 T CA -1.334 60.802 62.100 0.060 0.000 1.005 14 T CB 0.818 69.716 68.868 0.051 0.000 1.012 14 T HN 0.456 nan 8.240 nan 0.000 0.530 15 P HA 0.228 nan 4.420 nan 0.000 0.271 15 P C -0.468 176.885 177.300 0.088 0.000 1.244 15 P CA -0.668 62.494 63.100 0.103 0.000 0.793 15 P CB 0.229 31.978 31.700 0.082 0.000 0.984 16 V N 1.809 121.778 119.914 0.091 0.000 2.655 16 V HA 0.003 4.124 4.120 0.001 0.000 0.300 16 V C 0.773 176.878 176.094 0.018 0.000 1.044 16 V CA 0.710 63.024 62.300 0.024 0.000 1.095 16 V CB -0.263 31.576 31.823 0.027 0.000 0.952 16 V HN 0.472 nan 8.190 nan 0.000 0.485 17 K N 3.450 123.835 120.400 -0.025 0.000 2.245 17 K HA 0.489 4.809 4.320 0.001 0.000 0.234 17 K C -0.402 176.078 176.600 -0.199 0.000 1.021 17 K CA -0.977 55.284 56.287 -0.043 0.000 0.898 17 K CB 0.943 33.504 32.500 0.102 0.000 1.163 17 K HN 0.525 nan 8.250 nan 0.000 0.459 18 N N 1.698 120.258 118.700 -0.233 0.000 2.504 18 N HA 0.015 4.756 4.740 0.001 0.000 0.280 18 N C 0.082 175.360 175.510 -0.387 0.000 1.052 18 N CA -0.240 52.658 53.050 -0.253 0.000 0.887 18 N CB 1.520 39.980 38.487 -0.046 0.000 1.323 18 N HN 0.673 nan 8.380 nan 0.000 0.509 19 Q N 2.517 121.945 119.800 -0.620 0.000 2.369 19 Q HA 0.139 4.479 4.340 0.001 0.000 0.206 19 Q C 0.967 177.046 176.000 0.131 0.000 0.963 19 Q CA 0.726 56.275 55.803 -0.425 0.000 0.894 19 Q CB -0.042 28.443 28.738 -0.422 0.000 0.965 19 Q HN 0.689 nan 8.270 nan 0.000 0.475 20 G N 1.457 110.274 108.800 0.029 0.000 2.564 20 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 20 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 20 G C -0.444 174.452 174.900 -0.007 0.000 1.242 20 G CA 0.100 45.224 45.100 0.038 0.000 0.951 20 G HN 0.350 nan 8.290 nan 0.000 0.564 21 Q N 0.198 119.997 119.800 -0.002 0.000 3.207 21 Q HA 0.451 4.792 4.340 0.001 0.000 0.335 21 Q C 0.010 176.017 176.000 0.012 0.000 1.374 21 Q CA 0.377 56.167 55.803 -0.022 0.000 1.023 21 Q CB -0.142 28.577 28.738 -0.032 0.000 1.576 21 Q HN 0.953 nan 8.270 nan 0.000 0.515 22 c N -1.212 117.421 118.600 0.055 0.000 2.701 22 c HA 0.669 5.240 4.570 0.001 0.000 0.336 22 c C 0.964 175.131 174.090 0.129 0.000 1.123 22 c CA -0.601 55.785 56.329 0.096 0.000 1.326 22 c CB 1.321 43.911 42.510 0.134 0.000 1.833 22 c HN 0.706 nan 8.230 nan 0.000 0.473 23 G N 3.730 112.616 108.800 0.142 0.000 3.284 23 G HA2 0.306 4.267 3.960 0.001 0.000 0.251 23 G HA3 0.306 4.267 3.960 0.001 0.000 0.251 23 G C 0.785 175.852 174.900 0.279 0.000 0.913 23 G CA 0.507 45.722 45.100 0.192 0.000 1.947 23 G HN 1.346 nan 8.290 nan 0.000 0.635 24 S N -1.250 114.543 115.700 0.154 0.000 2.602 24 S HA -0.028 4.443 4.470 0.001 0.000 0.240 24 S C 2.143 176.591 174.600 -0.254 0.000 0.992 24 S CA 0.205 58.299 58.200 -0.177 0.000 0.971 24 S CB -0.854 62.332 63.200 -0.024 0.000 0.855 24 S HN 0.724 nan 8.310 nan 0.000 0.481 25 C N 1.477 120.800 119.300 0.037 0.000 2.391 25 C HA -0.136 4.324 4.460 0.001 0.000 0.276 25 C C 2.737 177.686 174.990 -0.069 0.000 1.217 25 C CA 0.873 59.916 59.018 0.042 0.000 1.766 25 C CB -2.164 25.656 27.740 0.134 0.000 2.046 25 C HN 0.881 nan 8.230 nan 0.000 0.475 26 W N 2.592 123.872 121.300 -0.034 0.000 2.325 26 W HA -0.083 4.577 4.660 0.000 0.000 0.299 26 W C 2.196 178.626 176.519 -0.148 0.000 1.215 26 W CA 1.586 58.852 57.345 -0.132 0.000 1.244 26 W CB -1.511 27.858 29.460 -0.152 0.000 1.140 26 W HN 0.515 nan 8.180 nan 0.000 0.523 27 A N 0.442 122.688 122.820 -0.956 0.000 1.970 27 A HA 0.002 4.322 4.320 0.001 0.000 0.216 27 A C 1.830 179.048 177.584 -0.611 0.000 1.170 27 A CA 1.117 52.566 52.037 -0.980 0.000 0.645 27 A CB -1.228 16.876 19.000 -1.493 0.000 0.816 27 A HN 0.217 nan 8.150 nan 0.000 0.447 28 F N -0.206 119.479 119.950 -0.443 0.000 2.163 28 F HA -0.070 4.458 4.527 0.001 0.000 0.297 28 F C 2.919 178.591 175.800 -0.213 0.000 1.094 28 F CA 1.376 59.190 58.000 -0.310 0.000 1.290 28 F CB -0.413 38.400 39.000 -0.312 0.000 1.017 28 F HN 0.252 nan 8.300 nan 0.000 0.483 29 S N 0.099 115.775 115.700 -0.041 0.000 2.359 29 S HA -0.215 4.255 4.470 0.001 0.000 0.224 29 S C 2.321 176.924 174.600 0.004 0.000 1.035 29 S CA 1.300 59.470 58.200 -0.051 0.000 1.018 29 S CB -0.566 62.573 63.200 -0.101 0.000 0.876 29 S HN 0.295 nan 8.310 nan 0.000 0.448 30 A N 0.903 123.687 122.820 -0.059 0.000 1.877 30 A HA -0.083 4.238 4.320 0.001 0.000 0.216 30 A C 2.502 180.182 177.584 0.161 0.000 1.186 30 A CA 2.459 54.496 52.037 0.001 0.000 0.620 30 A CB -1.729 17.126 19.000 -0.241 0.000 0.822 30 A HN 0.792 nan 8.150 nan 0.000 0.443 31 T N -2.538 112.008 114.554 -0.014 0.000 2.833 31 T HA 0.017 4.367 4.350 0.001 0.000 0.269 31 T C 1.874 176.599 174.700 0.042 0.000 1.054 31 T CA 1.570 63.664 62.100 -0.009 0.000 1.135 31 T CB -0.885 67.892 68.868 -0.152 0.000 0.869 31 T HN 0.430 nan 8.240 nan 0.000 0.466 32 G N 1.328 110.155 108.800 0.044 0.000 2.418 32 G HA2 0.070 4.030 3.960 0.001 0.000 0.217 32 G HA3 0.070 4.030 3.960 0.001 0.000 0.217 32 G C 1.906 176.860 174.900 0.090 0.000 1.158 32 G CA 0.785 45.922 45.100 0.062 0.000 0.771 32 G HN 0.732 nan 8.290 nan 0.000 0.545 33 A N 0.180 123.084 122.820 0.140 0.000 1.898 33 A HA 0.152 4.472 4.320 0.001 0.000 0.216 33 A C 2.326 179.959 177.584 0.082 0.000 1.181 33 A CA 1.530 53.646 52.037 0.132 0.000 0.620 33 A CB -0.380 18.765 19.000 0.240 0.000 0.819 33 A HN 0.397 nan 8.150 nan 0.000 0.442 34 L N 0.087 121.388 121.223 0.131 0.000 2.109 34 L HA -0.070 4.271 4.340 0.001 0.000 0.207 34 L C 2.083 178.989 176.870 0.060 0.000 1.086 34 L CA 2.136 57.025 54.840 0.082 0.000 0.760 34 L CB -0.616 41.534 42.059 0.150 0.000 0.910 34 L HN 0.500 nan 8.230 nan 0.000 0.437 35 E N -0.642 119.596 120.200 0.065 0.000 2.085 35 E HA -0.198 4.153 4.350 0.001 0.000 0.194 35 E C 2.070 178.700 176.600 0.050 0.000 0.994 35 E CA 1.216 57.648 56.400 0.055 0.000 0.801 35 E CB -0.540 29.189 29.700 0.047 0.000 0.743 35 E HN 0.660 nan 8.360 nan 0.000 0.453 36 G N 0.504 109.336 108.800 0.054 0.000 2.404 36 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 36 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 36 G C 1.505 176.418 174.900 0.021 0.000 1.174 36 G CA 0.317 45.462 45.100 0.075 0.000 0.780 36 G HN 0.068 nan 8.290 nan 0.000 0.537 37 Q N -0.218 119.584 119.800 0.002 0.000 2.119 37 Q HA 0.045 4.386 4.340 0.001 0.000 0.201 37 Q C 2.706 178.686 176.000 -0.032 0.000 0.972 37 Q CA 0.691 56.482 55.803 -0.021 0.000 0.847 37 Q CB -0.389 28.338 28.738 -0.019 0.000 0.903 37 Q HN 0.343 nan 8.270 nan 0.000 0.433 38 M N -0.522 119.073 119.600 -0.008 0.000 2.117 38 M HA -0.118 4.363 4.480 0.001 0.000 0.262 38 M C 2.066 178.338 176.300 -0.048 0.000 1.065 38 M CA 1.071 56.364 55.300 -0.012 0.000 1.114 38 M CB -1.174 31.440 32.600 0.023 0.000 1.361 38 M HN 0.142 nan 8.290 nan 0.000 0.408 39 F N 1.017 120.845 119.950 -0.204 0.000 2.134 39 F HA -0.216 4.312 4.527 0.002 0.000 0.299 39 F C 2.657 178.224 175.800 -0.388 0.000 1.097 39 F CA 1.796 59.608 58.000 -0.314 0.000 1.264 39 F CB -0.366 38.357 39.000 -0.462 0.000 1.001 39 F HN 0.085 nan 8.300 nan 0.000 0.479 40 R N 0.663 120.943 120.500 -0.366 0.000 2.103 40 R HA -0.247 4.093 4.340 0.001 0.000 0.242 40 R C 2.427 178.586 176.300 -0.235 0.000 1.142 40 R CA 2.135 58.071 56.100 -0.273 0.000 0.960 40 R CB -0.395 29.870 30.300 -0.057 0.000 0.858 40 R HN 0.341 nan 8.270 nan 0.000 0.439 41 K N -0.724 119.566 120.400 -0.182 0.000 2.116 41 K HA -0.063 4.257 4.320 0.001 0.000 0.203 41 K C 1.565 178.068 176.600 -0.163 0.000 1.052 41 K CA 1.703 57.912 56.287 -0.130 0.000 0.952 41 K CB 0.189 32.642 32.500 -0.079 0.000 0.729 41 K HN 0.367 nan 8.250 nan 0.000 0.446 42 T N -4.617 109.807 114.554 -0.216 0.000 2.971 42 T HA 0.230 4.581 4.350 0.001 0.000 0.252 42 T C 1.195 175.725 174.700 -0.283 0.000 1.022 42 T CA 0.502 62.488 62.100 -0.190 0.000 0.980 42 T CB 0.740 69.541 68.868 -0.113 0.000 1.044 42 T HN 0.312 nan 8.240 nan 0.000 0.501 43 G N 2.061 110.523 108.800 -0.564 0.000 2.148 43 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 43 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 43 G C -0.010 174.635 174.900 -0.426 0.000 0.981 43 G CA -0.006 44.623 45.100 -0.785 0.000 0.670 43 G HN 0.722 nan 8.290 nan 0.000 0.528 44 R N -0.666 119.722 120.500 -0.186 0.000 2.409 44 R HA 0.557 4.897 4.340 0.001 0.000 0.313 44 R C -0.660 175.798 176.300 0.263 0.000 0.953 44 R CA -0.988 55.172 56.100 0.100 0.000 0.849 44 R CB 1.782 32.105 30.300 0.038 0.000 1.171 44 R HN 0.136 nan 8.270 nan 0.000 0.458 45 L N 5.315 126.753 121.223 0.358 0.000 2.315 45 L HA 0.401 4.742 4.340 0.001 0.000 0.283 45 L C -0.887 176.046 176.870 0.105 0.000 1.089 45 L CA 0.217 55.169 54.840 0.187 0.000 0.833 45 L CB 0.441 42.516 42.059 0.026 0.000 1.170 45 L HN 0.555 nan 8.230 nan 0.000 0.442 46 I N 3.854 124.475 120.570 0.085 0.000 2.447 46 I HA 0.244 4.414 4.170 0.001 0.000 0.287 46 I C 0.124 176.275 176.117 0.056 0.000 1.023 46 I CA -0.607 60.734 61.300 0.068 0.000 1.083 46 I CB 1.918 39.961 38.000 0.071 0.000 1.245 46 I HN 0.532 nan 8.210 nan 0.000 0.434 47 S N 6.728 122.456 115.700 0.047 0.000 2.537 47 S HA 0.379 4.849 4.470 0.001 0.000 0.286 47 S C -0.282 174.334 174.600 0.028 0.000 1.299 47 S CA -0.192 58.028 58.200 0.034 0.000 1.067 47 S CB 0.117 63.337 63.200 0.034 0.000 0.864 47 S HN 0.385 nan 8.310 nan 0.000 0.494 48 L N 3.727 124.952 121.223 0.003 0.000 2.344 48 L HA 0.442 4.783 4.340 0.001 0.000 0.272 48 L C 0.601 177.425 176.870 -0.078 0.000 1.035 48 L CA -0.731 54.105 54.840 -0.006 0.000 0.807 48 L CB 1.644 43.708 42.059 0.008 0.000 1.237 48 L HN 0.582 nan 8.230 nan 0.000 0.442 49 S N 0.476 116.136 115.700 -0.067 0.000 2.405 49 S HA 0.096 4.567 4.470 0.001 0.000 0.291 49 S C 0.753 175.170 174.600 -0.305 0.000 1.137 49 S CA -0.551 57.555 58.200 -0.157 0.000 1.061 49 S CB 0.422 63.542 63.200 -0.134 0.000 1.001 49 S HN 0.612 nan 8.310 nan 0.000 0.507 50 E N 3.314 123.243 120.200 -0.452 0.000 2.106 50 E HA -0.136 4.215 4.350 0.001 0.000 0.192 50 E C 1.896 178.244 176.600 -0.421 0.000 0.984 50 E CA 0.971 56.989 56.400 -0.637 0.000 0.806 50 E CB -0.121 28.821 29.700 -1.263 0.000 0.750 50 E HN 0.707 nan 8.360 nan 0.000 0.458 51 Q N 0.844 120.490 119.800 -0.256 0.000 2.084 51 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 51 Q C 1.766 177.433 176.000 -0.556 0.000 0.978 51 Q CA 1.926 57.578 55.803 -0.251 0.000 0.844 51 Q CB -0.366 28.291 28.738 -0.136 0.000 0.898 51 Q HN 0.405 nan 8.270 nan 0.000 0.426 52 N N -1.183 116.941 118.700 -0.960 0.000 2.061 52 N HA -0.195 4.545 4.740 0.001 0.000 0.193 52 N C 1.578 176.857 175.510 -0.384 0.000 1.030 52 N CA 1.343 53.916 53.050 -0.795 0.000 0.856 52 N CB -0.102 38.115 38.487 -0.449 0.000 1.023 52 N HN 0.276 nan 8.380 nan 0.000 0.424 53 L N -0.029 120.988 121.223 -0.343 0.000 2.056 53 L HA -0.115 4.225 4.340 0.001 0.000 0.207 53 L C 2.327 179.151 176.870 -0.076 0.000 1.078 53 L CA 0.622 55.302 54.840 -0.266 0.000 0.749 53 L CB -0.372 41.553 42.059 -0.224 0.000 0.901 53 L HN 0.106 nan 8.230 nan 0.000 0.433 54 V N -0.145 119.697 119.914 -0.120 0.000 2.407 54 V HA -0.284 3.836 4.120 0.001 0.000 0.248 54 V C 1.930 178.062 176.094 0.063 0.000 1.055 54 V CA 1.892 64.237 62.300 0.074 0.000 1.049 54 V CB -0.433 31.387 31.823 -0.005 0.000 0.662 54 V HN 0.436 nan 8.190 nan 0.000 0.455 55 D N -1.363 119.024 120.400 -0.022 0.000 2.249 55 D HA -0.027 4.614 4.640 0.001 0.000 0.205 55 D C 1.735 178.036 176.300 0.001 0.000 0.962 55 D CA 1.206 55.224 54.000 0.029 0.000 0.860 55 D CB 0.060 40.932 40.800 0.120 0.000 0.955 55 D HN 0.505 nan 8.370 nan 0.000 0.505 56 c N -0.248 118.282 118.600 -0.117 0.000 3.580 56 c HA 0.160 4.731 4.570 0.001 0.000 0.337 56 c C 1.822 175.696 174.090 -0.359 0.000 1.412 56 c CA -0.148 56.076 56.329 -0.175 0.000 1.797 56 c CB -0.354 42.072 42.510 -0.141 0.000 2.470 56 c HN 0.238 nan 8.230 nan 0.000 0.691 57 S N 0.688 116.131 115.700 -0.428 0.000 2.622 57 S HA 0.228 4.699 4.470 0.001 0.000 0.236 57 S C 1.518 176.025 174.600 -0.156 0.000 0.956 57 S CA 0.624 58.617 58.200 -0.345 0.000 0.971 57 S CB -0.247 62.740 63.200 -0.354 0.000 0.782 57 S HN 0.530 nan 8.310 nan 0.000 0.468 58 G N 3.202 111.935 108.800 -0.112 0.000 2.469 58 G HA2 -0.126 3.835 3.960 0.001 0.000 0.219 58 G HA3 -0.126 3.835 3.960 0.001 0.000 0.219 58 G C -0.698 174.137 174.900 -0.108 0.000 1.150 58 G CA 0.757 45.796 45.100 -0.100 0.000 0.763 58 G HN 0.536 nan 8.290 nan 0.000 0.561 59 P HA -0.049 nan 4.420 nan 0.000 0.219 59 P C 1.560 178.788 177.300 -0.120 0.000 1.146 59 P CA 1.006 64.070 63.100 -0.059 0.000 0.808 59 P CB 0.086 31.790 31.700 0.006 0.000 0.779 60 Q N -2.085 117.631 119.800 -0.139 0.000 2.451 60 Q HA 0.266 4.606 4.340 0.001 0.000 0.206 60 Q C 1.378 176.965 176.000 -0.689 0.000 0.947 60 Q CA 1.001 56.650 55.803 -0.257 0.000 0.937 60 Q CB -0.290 28.405 28.738 -0.071 0.000 1.025 60 Q HN 0.230 nan 8.270 nan 0.000 0.511 61 G N -0.736 107.740 108.800 -0.541 0.000 2.205 61 G HA2 -0.169 3.792 3.960 0.001 0.000 0.180 61 G HA3 -0.169 3.792 3.960 0.001 0.000 0.180 61 G C -0.155 174.585 174.900 -0.267 0.000 1.004 61 G CA -0.545 44.193 45.100 -0.604 0.000 0.670 61 G HN 0.171 nan 8.290 nan 0.000 0.496 62 N N 0.877 119.421 118.700 -0.259 0.000 2.513 62 N HA 0.439 5.180 4.740 0.001 0.000 0.274 62 N C 0.415 175.756 175.510 -0.282 0.000 1.189 62 N CA 0.141 52.950 53.050 -0.402 0.000 0.975 62 N CB 0.719 38.745 38.487 -0.768 0.000 1.157 62 N HN 0.473 nan 8.380 nan 0.000 0.465 63 E N 0.339 120.362 120.200 -0.295 0.000 3.167 63 E HA 0.260 4.610 4.350 0.001 0.000 0.210 63 E C 0.930 177.550 176.600 0.034 0.000 1.004 63 E CA -0.522 55.816 56.400 -0.103 0.000 1.256 63 E CB 0.076 29.723 29.700 -0.088 0.000 1.193 63 E HN 0.810 nan 8.360 nan 0.000 0.448 64 G N 1.085 109.978 108.800 0.155 0.000 2.622 64 G HA2 -0.426 3.535 3.960 0.001 0.000 0.307 64 G HA3 -0.426 3.535 3.960 0.001 0.000 0.307 64 G C 1.094 176.237 174.900 0.405 0.000 1.226 64 G CA 0.378 45.667 45.100 0.314 0.000 0.997 64 G HN 0.468 nan 8.290 nan 0.000 0.551 65 c N 1.092 119.831 118.600 0.231 0.000 2.539 65 c HA 0.210 4.781 4.570 0.001 0.000 0.271 65 c C 2.280 176.479 174.090 0.180 0.000 1.412 65 c CA 0.970 57.421 56.329 0.203 0.000 1.729 65 c CB -1.823 40.754 42.510 0.112 0.000 1.739 65 c HN 0.580 nan 8.230 nan 0.000 0.570 66 N N 0.344 119.137 118.700 0.155 0.000 2.336 66 N HA 0.360 5.101 4.740 0.001 0.000 0.189 66 N C 0.604 176.172 175.510 0.096 0.000 1.113 66 N CA 0.791 53.899 53.050 0.097 0.000 0.858 66 N CB 0.336 38.848 38.487 0.042 0.000 0.970 66 N HN 0.558 nan 8.380 nan 0.000 0.471 67 G N -1.812 107.101 108.800 0.187 0.000 2.392 67 G HA2 0.390 4.351 3.960 0.001 0.000 0.677 67 G HA3 0.390 4.351 3.960 0.001 0.000 0.677 67 G C -0.577 174.041 174.900 -0.471 0.000 1.334 67 G CA -0.693 44.453 45.100 0.076 0.000 0.961 67 G HN 0.432 nan 8.290 nan 0.000 0.616 68 G N -1.568 106.728 108.800 -0.841 0.000 2.321 68 G HA2 0.654 4.614 3.960 0.001 0.000 0.296 68 G HA3 0.654 4.614 3.960 0.001 0.000 0.296 68 G C -1.697 172.726 174.900 -0.795 0.000 1.287 68 G CA -0.387 43.938 45.100 -1.291 0.000 0.846 68 G HN 1.274 nan 8.290 nan 0.000 0.508 69 L N 0.468 121.247 121.223 -0.740 0.000 2.386 69 L HA 0.376 4.716 4.340 0.001 0.000 0.271 69 L C 1.204 177.808 176.870 -0.444 0.000 0.993 69 L CA -1.015 53.473 54.840 -0.587 0.000 0.819 69 L CB 2.166 43.624 42.059 -1.001 0.000 1.294 69 L HN 0.609 nan 8.230 nan 0.000 0.414 70 M N 0.374 119.744 119.600 -0.383 0.000 2.149 70 M HA -0.170 4.311 4.480 0.001 0.000 0.261 70 M C 1.295 176.976 176.300 -1.030 0.000 1.064 70 M CA 1.656 56.584 55.300 -0.620 0.000 1.102 70 M CB -0.456 31.831 32.600 -0.521 0.000 1.369 70 M HN 0.546 nan 8.290 nan 0.000 0.408 71 D N -0.916 119.008 120.400 -0.794 0.000 2.144 71 D HA -0.155 4.486 4.640 0.001 0.000 0.199 71 D C 1.970 177.935 176.300 -0.558 0.000 0.984 71 D CA 1.297 54.739 54.000 -0.929 0.000 0.834 71 D CB -0.291 39.875 40.800 -1.057 0.000 0.955 71 D HN 0.344 nan 8.370 nan 0.000 0.465 72 Y N 1.028 121.068 120.300 -0.433 0.000 2.224 72 Y HA -0.009 4.542 4.550 0.000 0.000 0.289 72 Y C 2.454 178.265 175.900 -0.148 0.000 1.146 72 Y CA 0.270 58.221 58.100 -0.249 0.000 1.182 72 Y CB -1.164 37.123 38.460 -0.287 0.000 0.983 72 Y HN -0.078 nan 8.280 nan 0.000 0.524 73 A N -0.123 122.661 122.820 -0.060 0.000 1.898 73 A HA -0.142 4.178 4.320 0.001 0.000 0.216 73 A C 1.967 179.630 177.584 0.132 0.000 1.181 73 A CA 1.420 53.478 52.037 0.035 0.000 0.620 73 A CB -1.170 17.835 19.000 0.008 0.000 0.819 73 A HN 0.296 nan 8.150 nan 0.000 0.442 74 F N -0.116 119.885 119.950 0.085 0.000 2.171 74 F HA -0.134 4.394 4.527 0.002 0.000 0.300 74 F C 2.504 178.425 175.800 0.201 0.000 1.090 74 F CA 1.413 59.486 58.000 0.122 0.000 1.293 74 F CB -1.141 37.914 39.000 0.092 0.000 1.013 74 F HN 0.298 nan 8.300 nan 0.000 0.486 75 Q N -0.318 119.715 119.800 0.389 0.000 2.084 75 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 75 Q C 2.178 178.302 176.000 0.207 0.000 0.978 75 Q CA 1.627 57.633 55.803 0.337 0.000 0.844 75 Q CB -0.939 27.992 28.738 0.321 0.000 0.898 75 Q HN 0.513 nan 8.270 nan 0.000 0.426 76 Y N -0.416 119.938 120.300 0.090 0.000 2.165 76 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 76 Y C 1.824 177.735 175.900 0.017 0.000 1.155 76 Y CA 1.859 59.977 58.100 0.030 0.000 1.164 76 Y CB -0.359 38.110 38.460 0.016 0.000 0.978 76 Y HN 0.006 nan 8.280 nan 0.000 0.513 77 V N 0.914 120.831 119.914 0.005 0.000 2.343 77 V HA -0.347 3.773 4.120 0.001 0.000 0.247 77 V C 2.450 178.458 176.094 -0.143 0.000 1.051 77 V CA 2.286 64.520 62.300 -0.109 0.000 1.036 77 V CB -0.886 31.013 31.823 0.126 0.000 0.654 77 V HN 0.519 nan 8.190 nan 0.000 0.451 78 Q N -0.107 119.678 119.800 -0.026 0.000 2.020 78 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 78 Q C 2.033 177.977 176.000 -0.093 0.000 0.982 78 Q CA 2.227 58.013 55.803 -0.028 0.000 0.838 78 Q CB -0.160 28.601 28.738 0.037 0.000 0.899 78 Q HN 0.618 nan 8.270 nan 0.000 0.423 79 D N -0.039 120.294 120.400 -0.111 0.000 2.149 79 D HA -0.151 4.489 4.640 0.001 0.000 0.198 79 D C 1.475 177.646 176.300 -0.215 0.000 0.990 79 D CA 1.284 55.208 54.000 -0.127 0.000 0.839 79 D CB -0.393 40.351 40.800 -0.094 0.000 0.948 79 D HN 0.293 nan 8.370 nan 0.000 0.460 80 N N -0.545 117.900 118.700 -0.425 0.000 2.446 80 N HA -0.024 4.717 4.740 0.001 0.000 0.179 80 N C 1.145 176.468 175.510 -0.313 0.000 1.054 80 N CA 1.262 53.996 53.050 -0.526 0.000 0.905 80 N CB 0.268 38.047 38.487 -1.181 0.000 0.973 80 N HN 0.162 nan 8.380 nan 0.000 0.448 81 G N -2.020 106.654 108.800 -0.210 0.000 2.159 81 G HA2 -0.082 3.878 3.960 0.001 0.000 0.256 81 G HA3 -0.082 3.878 3.960 0.001 0.000 0.256 81 G C 0.352 175.237 174.900 -0.024 0.000 0.977 81 G CA 0.348 45.401 45.100 -0.078 0.000 0.652 81 G HN 0.866 nan 8.290 nan 0.000 0.531 82 G N -1.745 106.999 108.800 -0.095 0.000 2.322 82 G HA2 0.630 4.591 3.960 0.001 0.000 0.295 82 G HA3 0.630 4.591 3.960 0.001 0.000 0.295 82 G C -2.060 172.848 174.900 0.014 0.000 1.369 82 G CA 0.046 45.180 45.100 0.056 0.000 0.821 82 G HN 1.486 nan 8.290 nan 0.000 0.536 83 L N 0.295 121.652 121.223 0.224 0.000 2.526 83 L HA 0.604 4.945 4.340 0.001 0.000 0.263 83 L C -1.306 175.775 176.870 0.352 0.000 0.943 83 L CA -0.657 54.358 54.840 0.291 0.000 0.859 83 L CB 2.152 44.326 42.059 0.192 0.000 1.313 83 L HN 0.551 nan 8.230 nan 0.000 0.406 84 D N 1.786 122.451 120.400 0.441 0.000 2.362 84 D HA 0.293 4.933 4.640 0.001 0.000 0.242 84 D C 0.069 176.500 176.300 0.218 0.000 1.132 84 D CA 0.280 54.490 54.000 0.352 0.000 0.907 84 D CB 1.312 42.393 40.800 0.468 0.000 1.195 84 D HN 0.644 nan 8.370 nan 0.000 0.429 85 S N 0.731 116.543 115.700 0.187 0.000 2.573 85 S HA -0.024 4.447 4.470 0.001 0.000 0.277 85 S C 1.196 175.859 174.600 0.104 0.000 1.346 85 S CA -0.454 57.820 58.200 0.123 0.000 1.034 85 S CB 1.341 64.608 63.200 0.112 0.000 0.879 85 S HN 0.435 nan 8.310 nan 0.000 0.528 86 E N 0.980 121.217 120.200 0.062 0.000 2.085 86 E HA -0.219 4.131 4.350 0.001 0.000 0.194 86 E C 1.900 178.542 176.600 0.070 0.000 0.994 86 E CA 2.031 58.462 56.400 0.050 0.000 0.801 86 E CB -0.312 29.405 29.700 0.028 0.000 0.743 86 E HN 0.879 nan 8.360 nan 0.000 0.453 87 E N -0.497 119.735 120.200 0.053 0.000 2.051 87 E HA -0.196 4.154 4.350 0.001 0.000 0.192 87 E C 1.918 178.513 176.600 -0.008 0.000 0.991 87 E CA 1.584 58.001 56.400 0.027 0.000 0.799 87 E CB -0.178 29.534 29.700 0.021 0.000 0.748 87 E HN 0.375 nan 8.360 nan 0.000 0.449 88 S N -1.122 114.564 115.700 -0.023 0.000 2.453 88 S HA -0.157 4.313 4.470 0.001 0.000 0.231 88 S C 0.826 175.414 174.600 -0.020 0.000 1.005 88 S CA 0.431 58.541 58.200 -0.149 0.000 0.949 88 S CB -0.041 63.029 63.200 -0.216 0.000 0.774 88 S HN 0.454 nan 8.310 nan 0.000 0.510 89 Y N 1.948 122.222 120.300 -0.042 0.000 2.513 89 Y HA 0.410 4.961 4.550 0.001 0.000 0.341 89 Y C -3.104 172.809 175.900 0.022 0.000 1.075 89 Y CA -2.775 55.324 58.100 -0.003 0.000 1.190 89 Y CB 1.092 39.578 38.460 0.044 0.000 1.111 89 Y HN 0.191 nan 8.280 nan 0.000 0.644 90 P HA -0.027 nan 4.420 nan 0.000 0.272 90 P C -1.216 176.209 177.300 0.208 0.000 1.240 90 P CA 0.154 63.362 63.100 0.180 0.000 0.791 90 P CB 0.667 32.436 31.700 0.115 0.000 0.978 91 Y N 1.186 121.514 120.300 0.047 0.000 2.359 91 Y HA 0.098 4.649 4.550 0.001 0.000 0.334 91 Y C 1.237 177.170 175.900 0.055 0.000 1.058 91 Y CA 0.526 58.646 58.100 0.033 0.000 1.244 91 Y CB 0.572 39.068 38.460 0.060 0.000 1.187 91 Y HN 0.461 nan 8.280 nan 0.000 0.510 92 E N 4.053 123.951 120.200 -0.503 0.000 2.490 92 E HA 0.256 4.607 4.350 0.001 0.000 0.209 92 E C 0.807 177.100 176.600 -0.511 0.000 0.971 92 E CA 0.421 56.608 56.400 -0.356 0.000 0.988 92 E CB 0.387 29.984 29.700 -0.172 0.000 1.029 92 E HN 0.844 nan 8.360 nan 0.000 0.496 93 A N 1.329 123.512 122.820 -1.061 0.000 2.860 93 A HA -0.186 4.135 4.320 0.001 0.000 0.267 93 A C 0.424 177.866 177.584 -0.236 0.000 1.421 93 A CA 1.539 53.205 52.037 -0.617 0.000 0.831 93 A CB -2.110 16.727 19.000 -0.272 0.000 1.041 93 A HN 0.251 nan 8.150 nan 0.000 0.623 94 T N -1.394 113.034 114.554 -0.211 0.000 2.942 94 T HA 0.467 4.818 4.350 0.001 0.000 0.327 94 T C -0.919 173.753 174.700 -0.048 0.000 1.360 94 T CA 0.179 62.228 62.100 -0.085 0.000 1.055 94 T CB 1.435 70.262 68.868 -0.068 0.000 1.261 94 T HN 0.658 nan 8.240 nan 0.000 0.485 95 E N 2.416 122.615 120.200 -0.001 0.000 2.344 95 E HA 0.312 4.663 4.350 0.001 0.000 0.270 95 E C -0.386 176.226 176.600 0.020 0.000 1.021 95 E CA -0.137 56.277 56.400 0.022 0.000 0.887 95 E CB 0.480 30.205 29.700 0.043 0.000 0.997 95 E HN 0.454 nan 8.360 nan 0.000 0.429 96 E N 1.702 121.924 120.200 0.037 0.000 2.423 96 E HA 0.193 4.544 4.350 0.001 0.000 0.269 96 E C -0.741 175.898 176.600 0.064 0.000 0.948 96 E CA -0.764 55.663 56.400 0.045 0.000 0.802 96 E CB 1.511 31.243 29.700 0.052 0.000 1.339 96 E HN 0.606 nan 8.360 nan 0.000 0.445 97 S N -0.594 115.141 115.700 0.058 0.000 2.568 97 S HA 0.035 4.506 4.470 0.001 0.000 0.282 97 S C 0.634 175.301 174.600 0.112 0.000 1.338 97 S CA -0.770 57.471 58.200 0.068 0.000 1.045 97 S CB 0.458 63.688 63.200 0.049 0.000 0.873 97 S HN 0.612 nan 8.310 nan 0.000 0.516 98 c N 3.132 121.808 118.600 0.127 0.000 2.633 98 c HA 0.267 4.838 4.570 0.001 0.000 0.415 98 c C 0.938 175.141 174.090 0.187 0.000 1.393 98 c CA -0.102 56.347 56.329 0.201 0.000 1.700 98 c CB -1.273 41.347 42.510 0.184 0.000 2.541 98 c HN 0.985 nan 8.230 nan 0.000 0.603 99 K N 4.592 125.124 120.400 0.221 0.000 2.792 99 K HA 0.076 4.397 4.320 0.001 0.000 0.207 99 K C -0.475 176.131 176.600 0.010 0.000 1.103 99 K CA -0.334 55.943 56.287 -0.016 0.000 1.048 99 K CB 0.281 32.617 32.500 -0.274 0.000 0.777 99 K HN 0.769 nan 8.250 nan 0.000 0.468 100 Y N 2.389 122.820 120.300 0.218 0.000 2.712 100 Y HA -0.034 4.517 4.550 0.001 0.000 0.333 100 Y C -0.209 175.784 175.900 0.155 0.000 1.225 100 Y CA 0.121 58.396 58.100 0.291 0.000 1.499 100 Y CB 0.291 38.945 38.460 0.324 0.000 1.288 100 Y HN 0.095 nan 8.280 nan 0.000 0.575 101 N N 8.195 126.544 118.700 -0.584 0.000 2.448 101 N HA 0.326 5.067 4.740 0.001 0.000 0.279 101 N C -2.339 172.702 175.510 -0.782 0.000 1.025 101 N CA -2.493 50.261 53.050 -0.494 0.000 0.898 101 N CB 1.993 40.440 38.487 -0.067 0.000 1.303 101 N HN 0.351 nan 8.380 nan 0.000 0.495 102 P HA -0.139 nan 4.420 nan 0.000 0.222 102 P C 0.988 178.148 177.300 -0.234 0.000 1.147 102 P CA 0.849 63.719 63.100 -0.382 0.000 0.790 102 P CB 0.636 32.286 31.700 -0.085 0.000 0.780 103 K N -0.359 119.849 120.400 -0.320 0.000 2.152 103 K HA -0.161 4.160 4.320 0.001 0.000 0.206 103 K C 0.943 177.221 176.600 -0.537 0.000 1.048 103 K CA 1.319 57.327 56.287 -0.465 0.000 0.933 103 K CB -0.261 31.823 32.500 -0.695 0.000 0.721 103 K HN 0.159 nan 8.250 nan 0.000 0.447 104 Y N -0.049 120.200 120.300 -0.085 0.000 2.555 104 Y HA 0.204 4.755 4.550 0.001 0.000 0.259 104 Y C 0.425 176.342 175.900 0.028 0.000 1.179 104 Y CA -0.427 57.658 58.100 -0.024 0.000 1.230 104 Y CB 0.559 39.007 38.460 -0.020 0.000 1.146 104 Y HN -0.121 nan 8.280 nan 0.000 0.526 105 S N 1.045 116.814 115.700 0.114 0.000 2.516 105 S HA 0.232 4.702 4.470 0.001 0.000 0.282 105 S C 0.941 175.623 174.600 0.137 0.000 1.286 105 S CA -0.106 58.208 58.200 0.190 0.000 1.066 105 S CB 0.548 63.880 63.200 0.219 0.000 0.884 105 S HN 0.310 nan 8.310 nan 0.000 0.491 106 V N 2.219 122.219 119.914 0.145 0.000 3.346 106 V HA 0.774 4.894 4.120 0.001 0.000 0.309 106 V C 0.218 176.364 176.094 0.086 0.000 1.457 106 V CA 0.237 62.599 62.300 0.102 0.000 1.069 106 V CB -0.610 31.272 31.823 0.100 0.000 0.944 106 V HN 0.921 nan 8.190 nan 0.000 0.449 107 A N 0.400 123.279 122.820 0.100 0.000 2.572 107 A HA 0.830 5.151 4.320 0.001 0.000 0.295 107 A C -1.058 176.570 177.584 0.074 0.000 1.072 107 A CA -0.550 51.535 52.037 0.079 0.000 0.691 107 A CB 1.978 21.030 19.000 0.087 0.000 1.291 107 A HN 0.427 nan 8.150 nan 0.000 0.404 108 N N -0.765 117.966 118.700 0.051 0.000 2.708 108 N HA 0.605 5.345 4.740 0.001 0.000 0.257 108 N C -2.150 173.378 175.510 0.029 0.000 1.373 108 N CA -0.405 52.667 53.050 0.035 0.000 0.843 108 N CB 2.137 40.638 38.487 0.022 0.000 1.503 108 N HN 0.882 nan 8.380 nan 0.000 0.504 109 D N -0.572 119.842 120.400 0.025 0.000 2.643 109 D HA 0.537 5.178 4.640 0.001 0.000 0.283 109 D C -1.532 174.774 176.300 0.010 0.000 1.242 109 D CA -0.721 53.289 54.000 0.017 0.000 0.863 109 D CB 1.320 42.134 40.800 0.022 0.000 1.382 109 D HN 0.447 nan 8.370 nan 0.000 0.444 110 A N 0.100 122.918 122.820 -0.004 0.000 3.105 110 A HA 0.791 5.112 4.320 0.001 0.000 0.297 110 A C 0.796 178.356 177.584 -0.040 0.000 0.977 110 A CA 0.370 52.395 52.037 -0.019 0.000 1.020 110 A CB -0.852 18.130 19.000 -0.029 0.000 1.098 110 A HN 1.602 nan 8.150 nan 0.000 0.497 111 G N -0.153 108.650 108.800 0.005 0.000 2.416 111 G HA2 0.295 4.255 3.960 0.001 0.000 0.203 111 G HA3 0.295 4.255 3.960 0.001 0.000 0.203 111 G C -0.448 174.493 174.900 0.068 0.000 1.227 111 G CA -0.034 45.057 45.100 -0.014 0.000 1.041 111 G HN 1.837 nan 8.290 nan 0.000 0.546 112 F N -2.852 117.049 119.950 -0.081 0.000 2.741 112 F HA 0.808 5.337 4.527 0.003 0.000 0.313 112 F C -0.716 174.939 175.800 -0.242 0.000 1.153 112 F CA -1.430 56.458 58.000 -0.186 0.000 0.931 112 F CB 1.457 40.473 39.000 0.026 0.000 1.335 112 F HN 0.704 nan 8.300 nan 0.000 0.460 113 V N 1.372 121.176 119.914 -0.183 0.000 2.531 113 V HA 0.359 4.479 4.120 0.001 0.000 0.301 113 V C -1.323 174.708 176.094 -0.106 0.000 1.034 113 V CA -0.650 61.457 62.300 -0.322 0.000 0.865 113 V CB 1.616 32.947 31.823 -0.821 0.000 0.995 113 V HN 0.690 nan 8.190 nan 0.000 0.424 114 D N 4.912 125.336 120.400 0.040 0.000 2.359 114 D HA 0.425 5.066 4.640 0.001 0.000 0.230 114 D C 0.126 176.453 176.300 0.043 0.000 1.118 114 D CA -0.034 54.011 54.000 0.075 0.000 0.844 114 D CB 1.694 42.563 40.800 0.115 0.000 1.059 114 D HN 0.362 nan 8.370 nan 0.000 0.493 115 I N 3.620 124.230 120.570 0.067 0.000 2.648 115 I HA 0.051 4.221 4.170 0.001 0.000 0.284 115 I C -1.736 174.415 176.117 0.056 0.000 1.153 115 I CA -1.397 59.955 61.300 0.086 0.000 1.426 115 I CB 0.197 38.269 38.000 0.121 0.000 1.381 115 I HN 0.048 nan 8.210 nan 0.000 0.571 116 P HA -0.024 nan 4.420 nan 0.000 0.269 116 P C -0.333 176.989 177.300 0.037 0.000 1.215 116 P CA -0.442 62.682 63.100 0.041 0.000 0.780 116 P CB 0.416 32.141 31.700 0.042 0.000 0.898 117 K N 2.078 122.496 120.400 0.028 0.000 2.978 117 K HA -0.042 4.279 4.320 0.001 0.000 0.261 117 K C -0.526 176.096 176.600 0.038 0.000 1.181 117 K CA 0.345 56.647 56.287 0.025 0.000 1.164 117 K CB -0.584 31.927 32.500 0.017 0.000 1.331 117 K HN 0.398 nan 8.250 nan 0.000 0.266 118 Q N -0.160 119.670 119.800 0.049 0.000 2.347 118 Q HA 0.154 4.495 4.340 0.001 0.000 0.271 118 Q C -0.080 175.978 176.000 0.095 0.000 1.064 118 Q CA -0.539 55.304 55.803 0.068 0.000 0.800 118 Q CB 1.951 30.727 28.738 0.063 0.000 1.304 118 Q HN 0.174 nan 8.270 nan 0.000 0.438 119 E N 1.061 121.345 120.200 0.140 0.000 2.209 119 E HA -0.227 4.123 4.350 0.001 0.000 0.196 119 E C 1.300 178.042 176.600 0.236 0.000 0.993 119 E CA 0.664 57.218 56.400 0.257 0.000 0.819 119 E CB 0.276 30.186 29.700 0.351 0.000 0.745 119 E HN 0.340 nan 8.360 nan 0.000 0.477 120 K N 1.031 121.510 120.400 0.131 0.000 2.009 120 K HA -0.139 4.181 4.320 0.001 0.000 0.210 120 K C 1.981 178.640 176.600 0.099 0.000 1.049 120 K CA 1.552 57.889 56.287 0.084 0.000 0.929 120 K CB -0.458 32.077 32.500 0.058 0.000 0.714 120 K HN 0.114 nan 8.250 nan 0.000 0.440 121 A N 0.930 123.808 122.820 0.097 0.000 1.933 121 A HA -0.142 4.179 4.320 0.001 0.000 0.218 121 A C 2.202 179.855 177.584 0.115 0.000 1.175 121 A CA 1.408 53.502 52.037 0.095 0.000 0.628 121 A CB -0.524 18.524 19.000 0.080 0.000 0.814 121 A HN 0.321 nan 8.150 nan 0.000 0.444 122 L N -0.745 120.549 121.223 0.118 0.000 2.056 122 L HA -0.082 4.259 4.340 0.001 0.000 0.207 122 L C 2.449 179.451 176.870 0.220 0.000 1.078 122 L CA 2.421 57.311 54.840 0.084 0.000 0.749 122 L CB -0.485 41.505 42.059 -0.115 0.000 0.901 122 L HN 0.528 nan 8.230 nan 0.000 0.433 123 M N -0.686 119.126 119.600 0.355 0.000 2.080 123 M HA -0.283 4.198 4.480 0.001 0.000 0.260 123 M C 2.293 178.706 176.300 0.188 0.000 1.068 123 M CA 2.262 57.702 55.300 0.233 0.000 1.109 123 M CB -0.173 32.361 32.600 -0.111 0.000 1.342 123 M HN 0.246 nan 8.290 nan 0.000 0.405 124 K N 0.591 121.075 120.400 0.140 0.000 2.103 124 K HA -0.093 4.228 4.320 0.001 0.000 0.207 124 K C 1.658 178.351 176.600 0.155 0.000 1.048 124 K CA 1.913 58.282 56.287 0.136 0.000 0.930 124 K CB -0.555 32.005 32.500 0.100 0.000 0.716 124 K HN 0.449 nan 8.250 nan 0.000 0.444 125 A N 0.087 122.994 122.820 0.145 0.000 1.873 125 A HA -0.078 4.242 4.320 0.001 0.000 0.215 125 A C 2.318 179.967 177.584 0.109 0.000 1.186 125 A CA 1.759 53.848 52.037 0.087 0.000 0.616 125 A CB -0.787 18.271 19.000 0.096 0.000 0.823 125 A HN 0.126 nan 8.150 nan 0.000 0.442 126 V N -0.043 120.019 119.914 0.246 0.000 2.343 126 V HA -0.256 3.865 4.120 0.001 0.000 0.247 126 V C 3.008 179.433 176.094 0.552 0.000 1.051 126 V CA 1.967 64.516 62.300 0.415 0.000 1.036 126 V CB -1.208 30.965 31.823 0.583 0.000 0.654 126 V HN 0.609 nan 8.190 nan 0.000 0.451 127 A N 0.389 123.476 122.820 0.444 0.000 1.969 127 A HA -0.164 4.156 4.320 0.001 0.000 0.218 127 A C 2.387 180.180 177.584 0.348 0.000 1.169 127 A CA 2.288 54.530 52.037 0.342 0.000 0.635 127 A CB -0.564 18.609 19.000 0.288 0.000 0.810 127 A HN 0.648 nan 8.150 nan 0.000 0.445 128 T N -5.114 109.605 114.554 0.274 0.000 3.000 128 T HA 0.203 4.553 4.350 0.001 0.000 0.248 128 T C 1.441 176.202 174.700 0.102 0.000 1.034 128 T CA 0.964 63.178 62.100 0.190 0.000 1.060 128 T CB 0.195 69.131 68.868 0.115 0.000 0.983 128 T HN 0.014 nan 8.240 nan 0.000 0.482 129 V N 0.777 120.674 119.914 -0.029 0.000 2.690 129 V HA 0.623 4.743 4.120 0.001 0.000 0.240 129 V C 1.555 177.359 176.094 -0.484 0.000 1.078 129 V CA 0.986 63.112 62.300 -0.290 0.000 1.102 129 V CB -0.118 31.323 31.823 -0.637 0.000 0.800 129 V HN 0.970 nan 8.190 nan 0.000 0.479 130 G N -0.242 108.139 108.800 -0.698 0.000 2.315 130 G HA2 0.057 4.017 3.960 0.001 0.000 0.296 130 G HA3 0.057 4.017 3.960 0.001 0.000 0.296 130 G C -3.302 171.144 174.900 -0.756 0.000 1.289 130 G CA -0.802 43.412 45.100 -1.477 0.000 0.996 130 G HN 0.095 nan 8.290 nan 0.000 0.487 131 P HA 0.453 nan 4.420 nan 0.000 0.266 131 P C -0.220 177.057 177.300 -0.040 0.000 1.195 131 P CA -0.011 63.038 63.100 -0.084 0.000 0.768 131 P CB 0.476 32.185 31.700 0.015 0.000 0.838 132 I N 1.379 121.974 120.570 0.041 0.000 2.465 132 I HA 0.192 4.363 4.170 0.001 0.000 0.291 132 I C 0.352 176.516 176.117 0.080 0.000 1.014 132 I CA -0.554 60.786 61.300 0.068 0.000 1.093 132 I CB 1.509 39.540 38.000 0.052 0.000 1.267 132 I HN 0.171 nan 8.210 nan 0.000 0.431 133 S N 5.113 120.898 115.700 0.141 0.000 2.531 133 S HA 0.453 4.924 4.470 0.001 0.000 0.279 133 S C 0.069 174.679 174.600 0.016 0.000 1.305 133 S CA -0.482 57.775 58.200 0.096 0.000 1.058 133 S CB 0.792 64.111 63.200 0.198 0.000 0.899 133 S HN 0.490 nan 8.310 nan 0.000 0.493 134 V N 0.319 120.196 119.914 -0.063 0.000 2.962 134 V HA 0.986 5.107 4.120 0.001 0.000 0.313 134 V C -0.301 175.707 176.094 -0.143 0.000 1.099 134 V CA -1.377 60.857 62.300 -0.110 0.000 0.971 134 V CB 1.513 33.239 31.823 -0.162 0.000 1.028 134 V HN 0.860 nan 8.190 nan 0.000 0.430 135 A N 4.450 127.188 122.820 -0.137 0.000 2.301 135 A HA 0.955 5.276 4.320 0.001 0.000 0.312 135 A C -0.278 177.220 177.584 -0.144 0.000 1.182 135 A CA -0.497 51.454 52.037 -0.143 0.000 0.826 135 A CB 0.521 19.447 19.000 -0.123 0.000 1.134 135 A HN 1.849 nan 8.150 nan 0.000 0.501 136 I N -1.440 119.036 120.570 -0.158 0.000 3.074 136 I HA 0.577 4.747 4.170 0.001 0.000 0.310 136 I C -1.121 174.895 176.117 -0.168 0.000 1.153 136 I CA -0.998 60.205 61.300 -0.162 0.000 0.993 136 I CB 2.271 40.154 38.000 -0.194 0.000 1.237 136 I HN 0.423 nan 8.210 nan 0.000 0.443 137 D N 3.405 123.712 120.400 -0.155 0.000 2.393 137 D HA 0.512 5.152 4.640 0.001 0.000 0.232 137 D C 0.387 176.563 176.300 -0.207 0.000 1.192 137 D CA -0.116 53.806 54.000 -0.131 0.000 0.882 137 D CB 1.484 42.257 40.800 -0.045 0.000 1.038 137 D HN 0.735 nan 8.370 nan 0.000 0.499 138 A N 2.933 125.547 122.820 -0.344 0.000 2.465 138 A HA 0.373 4.694 4.320 0.001 0.000 0.255 138 A C 1.370 178.812 177.584 -0.237 0.000 1.274 138 A CA -0.048 51.611 52.037 -0.629 0.000 0.920 138 A CB 0.220 18.586 19.000 -1.057 0.000 1.033 138 A HN 0.508 nan 8.150 nan 0.000 0.516 139 G N 0.126 108.784 108.800 -0.236 0.000 3.471 139 G HA2 0.433 4.393 3.960 0.001 0.000 0.254 139 G HA3 0.433 4.393 3.960 0.001 0.000 0.254 139 G C -0.332 174.209 174.900 -0.599 0.000 1.199 139 G CA -0.031 44.867 45.100 -0.335 0.000 1.683 139 G HN 0.605 nan 8.290 nan 0.000 0.625 140 H N -1.503 117.591 119.070 0.040 0.000 2.894 140 H HA 0.177 4.734 4.556 0.001 0.000 0.367 140 H C 0.948 176.307 175.328 0.053 0.000 1.144 140 H CA -0.719 55.368 56.048 0.065 0.000 1.180 140 H CB 1.777 31.615 29.762 0.126 0.000 1.758 140 H HN 0.288 nan 8.280 nan 0.000 0.541 141 E N 1.034 121.249 120.200 0.026 0.000 2.268 141 E HA -0.185 4.166 4.350 0.001 0.000 0.195 141 E C 1.320 177.711 176.600 -0.348 0.000 0.995 141 E CA 1.480 57.664 56.400 -0.359 0.000 0.836 141 E CB 0.111 29.520 29.700 -0.485 0.000 0.763 141 E HN 0.544 nan 8.360 nan 0.000 0.491 142 S N 0.496 116.258 115.700 0.104 0.000 2.383 142 S HA -0.213 4.258 4.470 0.001 0.000 0.229 142 S C 1.839 176.760 174.600 0.535 0.000 1.030 142 S CA 0.892 59.293 58.200 0.334 0.000 1.002 142 S CB -0.748 62.684 63.200 0.386 0.000 0.829 142 S HN 0.424 nan 8.310 nan 0.000 0.467 143 F N 1.541 121.712 119.950 0.368 0.000 2.146 143 F HA 0.120 4.648 4.527 0.001 0.000 0.298 143 F C 2.018 178.110 175.800 0.488 0.000 1.096 143 F CA 0.840 58.964 58.000 0.207 0.000 1.275 143 F CB -0.384 38.637 39.000 0.035 0.000 1.008 143 F HN 0.209 nan 8.300 nan 0.000 0.480 144 L N -0.514 120.970 121.223 0.434 0.000 2.079 144 L HA -0.196 4.145 4.340 0.001 0.000 0.210 144 L C 1.593 178.841 176.870 0.630 0.000 1.081 144 L CA 1.848 56.952 54.840 0.440 0.000 0.752 144 L CB -1.060 40.987 42.059 -0.020 0.000 0.896 144 L HN 0.073 nan 8.230 nan 0.000 0.433 145 F N -2.499 117.661 119.950 0.350 0.000 2.765 145 F HA 0.149 4.677 4.527 0.001 0.000 0.302 145 F C 0.702 176.545 175.800 0.072 0.000 1.111 145 F CA -1.525 56.588 58.000 0.188 0.000 1.359 145 F CB -1.856 37.231 39.000 0.144 0.000 1.097 145 F HN -0.045 nan 8.300 nan 0.000 0.577 146 Y N 2.240 122.583 120.300 0.073 0.000 2.712 146 Y HA 0.041 4.592 4.550 0.001 0.000 0.333 146 Y C 1.044 176.665 175.900 -0.466 0.000 1.225 146 Y CA 0.385 58.360 58.100 -0.208 0.000 1.499 146 Y CB 0.546 38.771 38.460 -0.392 0.000 1.288 146 Y HN 0.041 nan 8.280 nan 0.000 0.575 147 K N 2.756 122.504 120.400 -1.087 0.000 2.412 147 K HA 0.249 4.570 4.320 0.001 0.000 0.201 147 K C -0.593 175.419 176.600 -0.980 0.000 1.275 147 K CA 0.076 55.858 56.287 -0.842 0.000 0.910 147 K CB 0.614 32.861 32.500 -0.422 0.000 1.346 147 K HN 0.540 nan 8.250 nan 0.000 0.490 148 E N -0.672 118.904 120.200 -1.040 0.000 2.423 148 E HA 0.421 4.771 4.350 0.001 0.000 0.280 148 E C -0.440 175.970 176.600 -0.316 0.000 1.030 148 E CA -0.244 55.815 56.400 -0.570 0.000 0.812 148 E CB 1.918 31.444 29.700 -0.290 0.000 1.313 148 E HN 0.273 nan 8.360 nan 0.000 0.456 149 G N 0.293 109.058 108.800 -0.057 0.000 2.660 149 G HA2 -0.172 3.788 3.960 0.001 0.000 0.247 149 G HA3 -0.172 3.788 3.960 0.001 0.000 0.247 149 G C -0.750 174.270 174.900 0.200 0.000 1.328 149 G CA -0.574 44.552 45.100 0.044 0.000 0.884 149 G HN 0.386 nan 8.290 nan 0.000 0.531 150 I N 0.784 121.444 120.570 0.150 0.000 2.312 150 I HA 0.291 4.462 4.170 0.001 0.000 0.291 150 I C 0.236 176.536 176.117 0.305 0.000 1.031 150 I CA -0.518 60.896 61.300 0.189 0.000 1.293 150 I CB 1.066 39.138 38.000 0.120 0.000 1.403 150 I HN 0.526 nan 8.210 nan 0.000 0.484 151 Y N 8.212 128.648 120.300 0.226 0.000 2.436 151 Y HA 0.304 4.854 4.550 0.001 0.000 0.336 151 Y C -1.142 174.952 175.900 0.323 0.000 1.049 151 Y CA -0.270 57.980 58.100 0.251 0.000 1.294 151 Y CB 0.383 38.890 38.460 0.079 0.000 1.179 151 Y HN 0.420 nan 8.280 nan 0.000 0.520 152 F N 6.337 126.043 119.950 -0.406 0.000 2.562 152 F HA 0.386 4.913 4.527 0.001 0.000 0.319 152 F C -1.537 174.033 175.800 -0.382 0.000 1.154 152 F CA -0.750 57.018 58.000 -0.387 0.000 0.931 152 F CB 1.280 40.083 39.000 -0.328 0.000 1.198 152 F HN 0.486 nan 8.300 nan 0.000 0.444 153 E N 8.380 128.205 120.200 -0.624 0.000 2.182 153 E HA 0.495 4.845 4.350 0.001 0.000 0.258 153 E C -2.420 173.882 176.600 -0.497 0.000 0.879 153 E CA -2.716 53.396 56.400 -0.481 0.000 0.754 153 E CB 1.784 31.234 29.700 -0.417 0.000 1.162 153 E HN 0.264 nan 8.360 nan 0.000 0.419 154 P HA -0.135 nan 4.420 nan 0.000 0.217 154 P C -0.038 177.170 177.300 -0.154 0.000 1.148 154 P CA 1.184 64.215 63.100 -0.115 0.000 0.834 154 P CB 0.326 32.044 31.700 0.030 0.000 0.783 155 D N -2.316 117.934 120.400 -0.250 0.000 2.328 155 D HA 0.021 4.661 4.640 0.001 0.000 0.221 155 D C 0.288 176.390 176.300 -0.329 0.000 1.072 155 D CA 0.013 53.874 54.000 -0.232 0.000 0.850 155 D CB -0.591 40.101 40.800 -0.179 0.000 0.922 155 D HN 0.112 nan 8.370 nan 0.000 0.516 156 c N 0.981 119.323 118.600 -0.431 0.000 2.662 156 c HA 0.209 4.780 4.570 0.001 0.000 0.420 156 c C 1.056 175.045 174.090 -0.168 0.000 1.314 156 c CA -0.105 56.024 56.329 -0.333 0.000 1.963 156 c CB 0.015 42.171 42.510 -0.590 0.000 2.686 156 c HN 0.137 nan 8.230 nan 0.000 0.609 157 S N 2.576 118.244 115.700 -0.053 0.000 2.525 157 S HA 0.221 4.692 4.470 0.001 0.000 0.278 157 S C 0.871 175.424 174.600 -0.078 0.000 1.234 157 S CA -0.383 57.790 58.200 -0.044 0.000 1.058 157 S CB 1.086 64.281 63.200 -0.008 0.000 0.983 157 S HN 0.849 nan 8.310 nan 0.000 0.495 158 S N 3.549 119.218 115.700 -0.051 0.000 2.558 158 S HA 0.117 4.588 4.470 0.001 0.000 0.217 158 S C 1.032 175.615 174.600 -0.027 0.000 0.975 158 S CA 0.146 58.325 58.200 -0.035 0.000 0.912 158 S CB 0.007 63.208 63.200 0.002 0.000 0.776 158 S HN 0.811 nan 8.310 nan 0.000 0.526 159 E N 0.498 120.682 120.200 -0.027 0.000 2.391 159 E HA 0.113 4.463 4.350 0.001 0.000 0.206 159 E C -0.772 175.807 176.600 -0.034 0.000 0.851 159 E CA 0.202 56.588 56.400 -0.025 0.000 1.059 159 E CB 0.492 30.183 29.700 -0.014 0.000 1.065 159 E HN 0.287 nan 8.360 nan 0.000 0.512 160 D N 0.698 121.075 120.400 -0.037 0.000 2.440 160 D HA 0.336 4.977 4.640 0.001 0.000 0.239 160 D C -0.910 175.356 176.300 -0.058 0.000 1.084 160 D CA -0.165 53.808 54.000 -0.045 0.000 0.843 160 D CB 1.306 42.084 40.800 -0.037 0.000 1.097 160 D HN -0.138 nan 8.370 nan 0.000 0.531 161 M N 1.526 121.085 119.600 -0.069 0.000 2.598 161 M HA 0.357 4.838 4.480 0.001 0.000 0.317 161 M C -0.337 175.918 176.300 -0.076 0.000 1.179 161 M CA -0.614 54.636 55.300 -0.082 0.000 0.936 161 M CB 1.887 34.432 32.600 -0.092 0.000 1.713 161 M HN 0.299 nan 8.290 nan 0.000 0.460 162 D N -1.418 118.939 120.400 -0.072 0.000 2.530 162 D HA 0.158 4.798 4.640 0.001 0.000 0.253 162 D C -0.646 175.677 176.300 0.039 0.000 1.338 162 D CA -0.038 53.939 54.000 -0.039 0.000 0.806 162 D CB -0.029 40.734 40.800 -0.061 0.000 1.160 162 D HN 0.536 nan 8.370 nan 0.000 0.514 163 H N -0.292 118.692 119.070 -0.142 0.000 2.947 163 H HA 0.640 5.197 4.556 0.001 0.000 0.354 163 H C -0.815 174.416 175.328 -0.161 0.000 1.085 163 H CA -0.561 55.397 56.048 -0.149 0.000 1.253 163 H CB 2.074 31.682 29.762 -0.258 0.000 1.757 163 H HN 0.060 nan 8.280 nan 0.000 0.523 164 G N 3.261 111.805 108.800 -0.427 0.000 2.368 164 G HA2 0.567 4.527 3.960 0.001 0.000 0.320 164 G HA3 0.567 4.527 3.960 0.001 0.000 0.320 164 G C -0.670 173.892 174.900 -0.564 0.000 1.158 164 G CA 0.026 44.910 45.100 -0.358 0.000 0.912 164 G HN 0.697 nan 8.290 nan 0.000 0.456 165 V N 0.361 120.034 119.914 -0.401 0.000 3.084 165 V HA 0.872 4.993 4.120 0.001 0.000 0.311 165 V C -1.211 174.785 176.094 -0.164 0.000 1.311 165 V CA -1.347 60.750 62.300 -0.339 0.000 1.062 165 V CB 1.704 33.325 31.823 -0.338 0.000 1.113 165 V HN 0.705 nan 8.190 nan 0.000 0.468 166 L N 0.554 121.715 121.223 -0.102 0.000 2.439 166 L HA 0.733 5.073 4.340 0.001 0.000 0.270 166 L C -0.796 176.106 176.870 0.054 0.000 0.972 166 L CA -0.301 54.531 54.840 -0.013 0.000 0.836 166 L CB 1.823 43.887 42.059 0.007 0.000 1.255 166 L HN 0.632 nan 8.230 nan 0.000 0.404 167 V N 5.919 125.877 119.914 0.073 0.000 2.427 167 V HA 0.148 4.268 4.120 0.001 0.000 0.268 167 V C 0.968 177.210 176.094 0.248 0.000 1.046 167 V CA 0.262 62.661 62.300 0.166 0.000 0.970 167 V CB 1.222 33.095 31.823 0.084 0.000 1.001 167 V HN 0.680 nan 8.190 nan 0.000 0.476 168 V N 2.270 122.378 119.914 0.324 0.000 3.578 168 V HA 0.803 4.924 4.120 0.001 0.000 0.290 168 V C 0.668 176.976 176.094 0.357 0.000 1.376 168 V CA 0.797 63.320 62.300 0.371 0.000 1.083 168 V CB -0.204 31.838 31.823 0.364 0.000 0.911 168 V HN 1.001 nan 8.190 nan 0.000 0.433 169 G N -0.077 108.917 108.800 0.322 0.000 2.323 169 G HA2 0.510 4.471 3.960 0.001 0.000 0.291 169 G HA3 0.510 4.471 3.960 0.001 0.000 0.291 169 G C -1.550 173.501 174.900 0.253 0.000 1.278 169 G CA -0.109 45.054 45.100 0.105 0.000 0.860 169 G HN 1.082 nan 8.290 nan 0.000 0.504 170 Y N -2.518 117.760 120.300 -0.037 0.000 2.713 170 Y HA 0.872 5.422 4.550 0.000 0.000 0.335 170 Y C 0.188 175.754 175.900 -0.556 0.000 1.222 170 Y CA -0.628 57.309 58.100 -0.273 0.000 1.061 170 Y CB 1.064 39.317 38.460 -0.346 0.000 1.314 170 Y HN 1.783 nan 8.280 nan 0.000 0.453 171 G N 0.199 108.474 108.800 -0.873 0.000 2.650 171 G HA2 0.639 4.600 3.960 0.001 0.000 0.310 171 G HA3 0.639 4.600 3.960 0.001 0.000 0.310 171 G C -2.030 172.359 174.900 -0.851 0.000 1.270 171 G CA -0.537 43.958 45.100 -1.009 0.000 0.810 171 G HN 1.130 nan 8.290 nan 0.000 0.493 172 F N -1.541 118.237 119.950 -0.287 0.000 2.692 172 F HA 0.865 5.392 4.527 0.001 0.000 0.320 172 F C 0.121 175.998 175.800 0.129 0.000 1.123 172 F CA -1.236 56.730 58.000 -0.057 0.000 0.961 172 F CB 1.099 40.059 39.000 -0.067 0.000 1.383 172 F HN 0.719 nan 8.300 nan 0.000 0.483 180 N N -0.482 118.220 118.700 0.004 0.000 2.735 180 N HA -0.149 4.592 4.740 0.001 0.000 0.248 180 N C -0.982 174.607 175.510 0.132 0.000 1.083 180 N CA 1.015 54.095 53.050 0.050 0.000 0.703 180 N CB -1.071 37.444 38.487 0.046 0.000 1.005 180 N HN 0.541 nan 8.380 nan 0.000 0.550 181 K N 0.117 120.558 120.400 0.069 0.000 2.276 181 K HA 0.260 4.580 4.320 0.001 0.000 0.259 181 K C 0.315 176.946 176.600 0.052 0.000 1.001 181 K CA 0.027 56.322 56.287 0.013 0.000 0.927 181 K CB 0.385 32.817 32.500 -0.114 0.000 0.969 181 K HN 0.354 nan 8.250 nan 0.000 0.490 182 Y N -2.264 117.973 120.300 -0.105 0.000 2.562 182 Y HA 0.460 5.010 4.550 0.002 0.000 0.345 182 Y C -1.559 174.277 175.900 -0.107 0.000 1.045 182 Y CA -1.620 56.444 58.100 -0.061 0.000 1.028 182 Y CB 0.601 39.099 38.460 0.062 0.000 1.297 182 Y HN 0.484 nan 8.280 nan 0.000 0.463 183 W N 3.331 124.830 121.300 0.332 0.000 2.365 183 W HA 0.560 5.220 4.660 0.000 0.000 0.316 183 W C -0.878 175.878 176.519 0.394 0.000 1.164 183 W CA -0.795 56.725 57.345 0.292 0.000 1.204 183 W CB 1.612 31.212 29.460 0.233 0.000 1.213 183 W HN 0.513 nan 8.180 nan 0.000 0.539 184 L N 5.083 126.665 121.223 0.598 0.000 2.255 184 L HA 0.531 4.871 4.340 0.001 0.000 0.289 184 L C -0.783 176.356 176.870 0.448 0.000 1.046 184 L CA -0.377 54.756 54.840 0.488 0.000 0.816 184 L CB 0.385 42.663 42.059 0.364 0.000 1.197 184 L HN 0.188 nan 8.230 nan 0.000 0.427 185 V N 5.496 125.662 119.914 0.419 0.000 2.417 185 V HA 0.385 4.505 4.120 0.001 0.000 0.291 185 V C 0.065 176.274 176.094 0.192 0.000 1.024 185 V CA -0.881 61.590 62.300 0.285 0.000 0.861 185 V CB 1.560 33.506 31.823 0.204 0.000 0.985 185 V HN 0.660 nan 8.190 nan 0.000 0.436 186 K N 3.953 124.344 120.400 -0.015 0.000 2.258 186 K HA 0.296 4.616 4.320 0.001 0.000 0.284 186 K C -0.221 176.179 176.600 -0.334 0.000 1.051 186 K CA -0.292 55.696 56.287 -0.497 0.000 0.923 186 K CB 0.602 32.894 32.500 -0.347 0.000 1.046 186 K HN 0.716 nan 8.250 nan 0.000 0.474 187 N N 0.581 119.050 118.700 -0.385 0.000 2.530 187 N HA 0.217 4.958 4.740 0.001 0.000 0.283 187 N C -0.727 174.531 175.510 -0.420 0.000 1.238 187 N CA -0.537 52.237 53.050 -0.460 0.000 0.971 187 N CB 1.478 39.550 38.487 -0.692 0.000 1.195 187 N HN 0.489 nan 8.380 nan 0.000 0.583 188 S N -0.458 114.937 115.700 -0.507 0.000 2.661 188 S HA 0.285 4.755 4.470 0.001 0.000 0.245 188 S C -0.513 173.971 174.600 -0.193 0.000 1.117 188 S CA -0.653 57.289 58.200 -0.430 0.000 1.091 188 S CB -0.526 62.300 63.200 -0.623 0.000 0.887 188 S HN 0.536 nan 8.310 nan 0.000 0.491 189 W N 2.172 123.278 121.300 -0.323 0.000 2.926 189 W HA 0.610 5.271 4.660 0.002 0.000 0.419 189 W C 1.099 177.554 176.519 -0.107 0.000 0.993 189 W CA -0.526 56.658 57.345 -0.268 0.000 2.025 189 W CB -0.316 28.887 29.460 -0.428 0.000 1.152 189 W HN 0.729 nan 8.180 nan 0.000 0.659 190 G N 1.671 110.525 108.800 0.091 0.000 2.781 190 G HA2 -0.291 3.670 3.960 0.001 0.000 0.683 190 G HA3 -0.291 3.670 3.960 0.001 0.000 0.683 190 G C 0.768 175.767 174.900 0.164 0.000 1.390 190 G CA -0.074 45.084 45.100 0.096 0.000 0.850 190 G HN 0.353 nan 8.290 nan 0.000 0.557 191 E N -0.358 119.921 120.200 0.132 0.000 2.482 191 E HA 0.038 4.389 4.350 0.001 0.000 0.196 191 E C 1.542 178.234 176.600 0.153 0.000 1.047 191 E CA 1.418 57.907 56.400 0.148 0.000 0.869 191 E CB 0.019 29.790 29.700 0.117 0.000 0.836 191 E HN 0.585 nan 8.360 nan 0.000 0.520 192 E N 0.498 120.793 120.200 0.158 0.000 2.285 192 E HA -0.027 4.323 4.350 0.001 0.000 0.194 192 E C -0.151 176.551 176.600 0.171 0.000 0.997 192 E CA 0.513 56.992 56.400 0.131 0.000 0.845 192 E CB -0.163 29.600 29.700 0.105 0.000 0.782 192 E HN 0.390 nan 8.360 nan 0.000 0.491 193 W N 1.585 122.940 121.300 0.092 0.000 2.218 193 W HA 0.381 5.042 4.660 0.001 0.000 0.326 193 W C 1.264 177.849 176.519 0.110 0.000 1.276 193 W CA 0.975 58.397 57.345 0.129 0.000 1.210 193 W CB 0.346 29.948 29.460 0.236 0.000 1.143 193 W HN 0.288 nan 8.180 nan 0.000 0.563 194 G N 4.474 112.704 108.800 -0.950 0.000 2.582 194 G HA2 -0.388 3.572 3.960 0.001 0.000 0.288 194 G HA3 -0.388 3.572 3.960 0.001 0.000 0.288 194 G C -0.063 174.647 174.900 -0.317 0.000 1.247 194 G CA 0.433 45.010 45.100 -0.872 0.000 0.972 194 G HN 0.980 nan 8.290 nan 0.000 0.557 195 M N 2.239 121.783 119.600 -0.092 0.000 2.852 195 M HA 0.466 4.947 4.480 0.001 0.000 0.321 195 M C 1.282 177.659 176.300 0.129 0.000 1.337 195 M CA 1.024 56.326 55.300 0.002 0.000 1.406 195 M CB -0.871 31.753 32.600 0.041 0.000 1.152 195 M HN 2.412 nan 8.290 nan 0.000 0.508 196 G N 2.143 111.003 108.800 0.099 0.000 2.283 196 G HA2 -0.241 3.720 3.960 0.001 0.000 0.280 196 G HA3 -0.241 3.720 3.960 0.001 0.000 0.280 196 G C 0.745 175.804 174.900 0.265 0.000 1.029 196 G CA 0.402 45.600 45.100 0.163 0.000 0.840 196 G HN 1.520 nan 8.290 nan 0.000 0.505 197 G N -2.942 106.019 108.800 0.268 0.000 2.176 197 G HA2 -0.212 3.749 3.960 0.001 0.000 0.232 197 G HA3 -0.212 3.749 3.960 0.001 0.000 0.232 197 G C 0.256 175.284 174.900 0.212 0.000 0.986 197 G CA 0.636 45.919 45.100 0.306 0.000 0.643 197 G HN 1.180 nan 8.290 nan 0.000 0.522 198 Y N -0.966 119.472 120.300 0.231 0.000 2.496 198 Y HA 0.717 5.267 4.550 0.001 0.000 0.331 198 Y C 0.401 176.405 175.900 0.173 0.000 1.140 198 Y CA -0.481 57.740 58.100 0.201 0.000 1.166 198 Y CB 2.244 40.778 38.460 0.124 0.000 1.249 198 Y HN 0.367 nan 8.280 nan 0.000 0.479 199 V N 2.486 122.562 119.914 0.271 0.000 2.841 199 V HA 0.478 4.598 4.120 0.001 0.000 0.310 199 V C -1.493 174.652 176.094 0.085 0.000 1.090 199 V CA -1.182 61.087 62.300 -0.053 0.000 0.930 199 V CB 1.870 33.430 31.823 -0.438 0.000 1.014 199 V HN 0.724 nan 8.190 nan 0.000 0.425 200 K N 7.166 127.602 120.400 0.060 0.000 2.267 200 K HA 0.556 4.876 4.320 0.001 0.000 0.282 200 K C -0.583 176.159 176.600 0.236 0.000 1.078 200 K CA -0.086 56.282 56.287 0.136 0.000 0.903 200 K CB 1.084 33.488 32.500 -0.160 0.000 1.111 200 K HN 0.648 nan 8.250 nan 0.000 0.475 201 M N 2.244 122.078 119.600 0.390 0.000 2.300 201 M HA 0.295 4.776 4.480 0.001 0.000 0.348 201 M C 0.123 176.738 176.300 0.524 0.000 1.151 201 M CA -0.837 54.757 55.300 0.490 0.000 1.046 201 M CB 1.757 34.658 32.600 0.502 0.000 1.647 201 M HN 0.618 nan 8.290 nan 0.000 0.451 202 A N 3.549 126.655 122.820 0.476 0.000 2.580 202 A HA 0.035 4.356 4.320 0.001 0.000 0.244 202 A C -0.067 177.740 177.584 0.373 0.000 1.045 202 A CA 0.577 52.825 52.037 0.353 0.000 0.761 202 A CB -0.156 19.018 19.000 0.291 0.000 0.962 202 A HN 0.823 nan 8.150 nan 0.000 0.512 203 K N 2.330 122.802 120.400 0.121 0.000 2.207 203 K HA 0.373 4.693 4.320 0.001 0.000 0.255 203 K C -0.712 175.869 176.600 -0.032 0.000 0.941 203 K CA -0.487 55.716 56.287 -0.139 0.000 0.825 203 K CB 0.697 32.689 32.500 -0.848 0.000 1.119 203 K HN 0.694 nan 8.250 nan 0.000 0.430 204 D N 2.586 123.025 120.400 0.065 0.000 2.772 204 D HA -0.166 4.475 4.640 0.001 0.000 0.233 204 D C -0.827 175.525 176.300 0.086 0.000 1.143 204 D CA 0.867 54.904 54.000 0.061 0.000 0.700 204 D CB -0.544 40.235 40.800 -0.035 0.000 1.076 204 D HN 0.635 nan 8.370 nan 0.000 0.430 205 R N 0.219 120.817 120.500 0.163 0.000 3.057 205 R HA 0.334 4.675 4.340 0.001 0.000 0.291 205 R C 0.169 176.616 176.300 0.245 0.000 1.394 205 R CA -0.729 55.478 56.100 0.179 0.000 1.630 205 R CB 0.570 30.989 30.300 0.199 0.000 1.268 205 R HN 0.039 nan 8.270 nan 0.000 0.621 206 R N 1.382 121.990 120.500 0.180 0.000 3.264 206 R HA -0.251 4.089 4.340 0.001 0.000 0.251 206 R C -0.316 176.096 176.300 0.186 0.000 0.971 206 R CA 0.641 56.839 56.100 0.164 0.000 0.658 206 R CB -1.570 28.820 30.300 0.151 0.000 1.095 206 R HN 0.694 nan 8.270 nan 0.000 0.443 207 N N 0.173 118.997 118.700 0.206 0.000 2.696 207 N HA -0.248 4.493 4.740 0.001 0.000 0.256 207 N C -0.680 174.943 175.510 0.189 0.000 1.031 207 N CA 1.308 54.472 53.050 0.190 0.000 0.730 207 N CB -0.596 37.958 38.487 0.111 0.000 0.894 207 N HN 0.588 nan 8.380 nan 0.000 0.544 208 H N 0.919 120.092 119.070 0.172 0.000 2.886 208 H HA 0.252 4.808 4.556 0.001 0.000 0.329 208 H C 1.142 176.525 175.328 0.092 0.000 1.044 208 H CA 1.197 57.318 56.048 0.121 0.000 1.456 208 H CB 0.207 30.083 29.762 0.190 0.000 1.464 208 H HN 0.463 nan 8.280 nan 0.000 0.573 209 c N 3.352 121.673 118.600 -0.465 0.000 4.326 209 c HA -0.170 4.401 4.570 0.001 0.000 0.284 209 c C 1.638 175.654 174.090 -0.123 0.000 1.419 209 c CA 1.191 57.348 56.329 -0.287 0.000 1.920 209 c CB -2.309 40.092 42.510 -0.181 0.000 1.306 209 c HN 1.432 nan 8.230 nan 0.000 0.786 210 G N -0.442 108.313 108.800 -0.074 0.000 2.160 210 G HA2 -0.343 3.618 3.960 0.001 0.000 0.251 210 G HA3 -0.343 3.618 3.960 0.001 0.000 0.251 210 G C 0.511 175.372 174.900 -0.065 0.000 1.008 210 G CA 0.477 45.545 45.100 -0.053 0.000 0.724 210 G HN 0.982 nan 8.290 nan 0.000 0.514 211 I N -0.323 120.210 120.570 -0.061 0.000 2.493 211 I HA 0.141 4.312 4.170 0.001 0.000 0.254 211 I C 2.354 178.347 176.117 -0.206 0.000 1.160 211 I CA 1.828 63.038 61.300 -0.151 0.000 1.445 211 I CB 0.023 37.907 38.000 -0.193 0.000 1.086 211 I HN 0.389 nan 8.210 nan 0.000 0.433 212 A N -1.179 121.569 122.820 -0.120 0.000 2.423 212 A HA 0.179 4.499 4.320 0.001 0.000 0.246 212 A C 1.960 179.517 177.584 -0.045 0.000 1.278 212 A CA 0.206 52.187 52.037 -0.093 0.000 0.903 212 A CB -0.162 18.829 19.000 -0.015 0.000 0.997 212 A HN 0.343 nan 8.150 nan 0.000 0.510 213 S N -0.360 115.310 115.700 -0.050 0.000 2.478 213 S HA 0.333 4.804 4.470 0.001 0.000 0.222 213 S C 1.006 175.581 174.600 -0.040 0.000 1.008 213 S CA 0.831 59.010 58.200 -0.035 0.000 0.928 213 S CB 0.239 63.416 63.200 -0.038 0.000 0.781 213 S HN 0.920 nan 8.310 nan 0.000 0.518 214 A N 0.875 123.661 122.820 -0.057 0.000 3.448 214 A HA 0.709 5.030 4.320 0.001 0.000 0.232 214 A C -0.176 177.376 177.584 -0.053 0.000 1.018 214 A CA -0.399 51.604 52.037 -0.057 0.000 0.996 214 A CB -0.029 18.921 19.000 -0.083 0.000 1.283 214 A HN 0.301 nan 8.150 nan 0.000 0.586 215 A N 0.992 123.794 122.820 -0.030 0.000 2.309 215 A HA 0.866 5.186 4.320 0.001 0.000 0.298 215 A C 0.490 178.116 177.584 0.069 0.000 1.165 215 A CA 0.380 52.416 52.037 -0.002 0.000 0.821 215 A CB 0.401 19.385 19.000 -0.027 0.000 1.102 215 A HN 1.837 nan 8.150 nan 0.000 0.500 216 S N 0.551 116.331 115.700 0.133 0.000 2.625 216 S HA 0.867 5.338 4.470 0.001 0.000 0.271 216 S C -0.928 173.852 174.600 0.300 0.000 1.161 216 S CA -0.494 57.816 58.200 0.182 0.000 0.820 216 S CB 1.113 64.414 63.200 0.168 0.000 1.137 216 S HN 1.772 nan 8.310 nan 0.000 0.470 217 Y N -2.506 117.825 120.300 0.053 0.000 2.638 217 Y HA 0.881 5.431 4.550 -0.000 0.000 0.335 217 Y C -3.416 172.175 175.900 -0.514 0.000 1.155 217 Y CA -2.458 55.510 58.100 -0.220 0.000 1.046 217 Y CB 0.539 38.925 38.460 -0.124 0.000 1.303 217 Y HN 0.579 nan 8.280 nan 0.000 0.460 218 P HA 0.220 nan 4.420 nan 0.000 0.284 218 P C -0.780 176.415 177.300 -0.175 0.000 1.258 218 P CA -0.261 62.449 63.100 -0.650 0.000 0.824 218 P CB 1.678 32.917 31.700 -0.768 0.000 1.038 219 T N 1.667 116.142 114.554 -0.132 0.000 2.727 219 T HA 0.342 4.693 4.350 0.001 0.000 0.295 219 T C 0.386 175.072 174.700 -0.023 0.000 0.915 219 T CA 0.062 62.131 62.100 -0.051 0.000 1.066 219 T CB -0.120 68.699 68.868 -0.082 0.000 0.891 219 T HN 0.120 nan 8.240 nan 0.000 0.516 220 V N 0.000 119.918 119.914 0.006 0.000 2.409 220 V HA 0.000 4.121 4.120 0.001 0.000 0.244 220 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 220 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556