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 3h8b_1_E DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN 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 0.000 177.657 177.584 0.121 0.000 1.274 1 A CA 0.000 52.105 52.037 0.114 0.000 0.836 1 A CB 0.000 19.094 19.000 0.156 0.000 0.831 2 P HA 0.368 nan 4.420 nan 0.000 0.270 2 P C 0.604 177.989 177.300 0.143 0.000 1.223 2 P CA -0.549 62.589 63.100 0.064 0.000 0.785 2 P CB 0.480 32.152 31.700 -0.047 0.000 0.923 3 R N -0.243 120.314 120.500 0.096 0.000 2.148 3 R HA 0.079 4.417 4.340 -0.004 0.000 0.227 3 R C 0.140 176.544 176.300 0.173 0.000 1.103 3 R CA 0.949 57.160 56.100 0.185 0.000 0.983 3 R CB -0.414 30.017 30.300 0.219 0.000 0.874 3 R HN 0.426 nan 8.270 nan 0.000 0.451 4 S N -0.508 115.120 115.700 -0.119 0.000 2.536 4 S HA 0.510 4.977 4.470 -0.004 0.000 0.271 4 S C -1.044 173.168 174.600 -0.647 0.000 1.134 4 S CA -0.692 57.245 58.200 -0.438 0.000 0.897 4 S CB 3.099 66.096 63.200 -0.339 0.000 1.094 4 S HN -0.151 nan 8.310 nan 0.000 0.473 5 V N 2.239 121.586 119.914 -0.945 0.000 2.760 5 V HA 0.659 4.777 4.120 -0.004 0.000 0.309 5 V C -1.376 174.361 176.094 -0.595 0.000 1.077 5 V CA -0.606 61.208 62.300 -0.811 0.000 0.910 5 V CB 2.173 33.464 31.823 -0.887 0.000 1.008 5 V HN 0.904 nan 8.190 nan 0.000 0.424 6 D N 2.351 122.407 120.400 -0.573 0.000 2.337 6 D HA 0.248 4.886 4.640 -0.004 0.000 0.238 6 D C 0.083 176.172 176.300 -0.352 0.000 1.331 6 D CA -0.437 53.359 54.000 -0.339 0.000 0.967 6 D CB 0.818 41.489 40.800 -0.215 0.000 1.382 6 D HN 0.491 nan 8.370 nan 0.000 0.549 7 W N 2.254 123.476 121.300 -0.131 0.000 2.538 7 W HA 0.002 4.660 4.660 -0.003 0.000 0.254 7 W C 2.114 178.582 176.519 -0.085 0.000 1.249 7 W CA 0.025 57.246 57.345 -0.206 0.000 1.253 7 W CB 0.165 29.450 29.460 -0.292 0.000 1.130 7 W HN 0.255 nan 8.180 nan 0.000 0.618 8 R N 0.450 121.021 120.500 0.117 0.000 2.152 8 R HA -0.144 4.194 4.340 -0.004 0.000 0.232 8 R C 1.621 177.940 176.300 0.032 0.000 1.117 8 R CA 1.391 57.536 56.100 0.076 0.000 0.981 8 R CB -0.409 29.889 30.300 -0.004 0.000 0.870 8 R HN 0.361 nan 8.270 nan 0.000 0.451 9 E N 0.449 120.642 120.200 -0.011 0.000 2.204 9 E HA -0.124 4.223 4.350 -0.004 0.000 0.195 9 E C 1.111 177.739 176.600 0.046 0.000 0.990 9 E CA 0.779 57.167 56.400 -0.020 0.000 0.821 9 E CB 0.237 29.888 29.700 -0.083 0.000 0.750 9 E HN 0.114 nan 8.360 nan 0.000 0.477 10 K N -0.708 119.769 120.400 0.128 0.000 2.358 10 K HA 0.145 4.462 4.320 -0.004 0.000 0.197 10 K C 0.923 177.668 176.600 0.242 0.000 1.025 10 K CA 0.584 57.040 56.287 0.281 0.000 1.104 10 K CB 1.138 33.932 32.500 0.490 0.000 0.855 10 K HN 0.216 nan 8.250 nan 0.000 0.531 11 G N 1.229 110.046 108.800 0.028 0.000 2.136 11 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.242 11 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.242 11 G C 0.487 174.916 174.900 -0.785 0.000 0.989 11 G CA 0.090 45.003 45.100 -0.312 0.000 0.682 11 G HN 0.291 nan 8.290 nan 0.000 0.522 12 Y N -0.267 119.712 120.300 -0.535 0.000 2.519 12 Y HA 0.353 4.900 4.550 -0.004 0.000 0.287 12 Y C 1.579 177.377 175.900 -0.170 0.000 1.128 12 Y CA 0.858 58.722 58.100 -0.393 0.000 1.282 12 Y CB 0.624 39.065 38.460 -0.031 0.000 1.027 12 Y HN 0.224 nan 8.280 nan 0.000 0.551 13 V N 0.571 120.520 119.914 0.058 0.000 2.495 13 V HA 0.315 4.433 4.120 -0.004 0.000 0.298 13 V C 0.253 176.386 176.094 0.065 0.000 1.031 13 V CA -1.145 61.216 62.300 0.102 0.000 0.871 13 V CB 1.393 33.331 31.823 0.192 0.000 0.988 13 V HN 0.161 nan 8.190 nan 0.000 0.432 14 T N 3.134 117.732 114.554 0.074 0.000 2.816 14 T HA 0.516 4.864 4.350 -0.004 0.000 0.282 14 T C -2.402 172.359 174.700 0.102 0.000 0.993 14 T CA -1.595 60.546 62.100 0.068 0.000 0.994 14 T CB 0.964 69.869 68.868 0.061 0.000 1.025 14 T HN 0.454 nan 8.240 nan 0.000 0.529 15 P HA 0.223 nan 4.420 nan 0.000 0.271 15 P C -0.535 176.834 177.300 0.115 0.000 1.233 15 P CA -0.596 62.571 63.100 0.111 0.000 0.789 15 P CB 0.260 32.012 31.700 0.086 0.000 0.951 16 V N 2.170 122.163 119.914 0.132 0.000 2.585 16 V HA 0.029 4.146 4.120 -0.004 0.000 0.296 16 V C 0.787 176.910 176.094 0.049 0.000 1.035 16 V CA 0.601 62.949 62.300 0.080 0.000 1.084 16 V CB -0.136 31.751 31.823 0.106 0.000 0.953 16 V HN 0.473 nan 8.190 nan 0.000 0.483 17 K N 3.377 123.780 120.400 0.005 0.000 2.288 17 K HA 0.485 4.803 4.320 -0.004 0.000 0.234 17 K C -0.413 176.078 176.600 -0.181 0.000 1.037 17 K CA -1.004 55.269 56.287 -0.023 0.000 0.914 17 K CB 0.862 33.425 32.500 0.104 0.000 1.197 17 K HN 0.507 nan 8.250 nan 0.000 0.471 18 N N 1.706 120.258 118.700 -0.247 0.000 2.504 18 N HA 0.011 4.749 4.740 -0.004 0.000 0.280 18 N C 0.112 175.345 175.510 -0.462 0.000 1.052 18 N CA -0.196 52.689 53.050 -0.274 0.000 0.887 18 N CB 1.513 39.962 38.487 -0.064 0.000 1.323 18 N HN 0.663 nan 8.380 nan 0.000 0.509 19 Q N 2.404 121.781 119.800 -0.705 0.000 2.369 19 Q HA 0.133 4.471 4.340 -0.004 0.000 0.206 19 Q C 0.919 176.942 176.000 0.037 0.000 0.963 19 Q CA 0.750 56.239 55.803 -0.524 0.000 0.894 19 Q CB -0.047 28.407 28.738 -0.475 0.000 0.965 19 Q HN 0.670 nan 8.270 nan 0.000 0.475 20 G N 1.559 110.332 108.800 -0.044 0.000 2.601 20 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.252 20 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.252 20 G C -0.655 174.210 174.900 -0.059 0.000 1.294 20 G CA 0.074 45.166 45.100 -0.014 0.000 0.912 20 G HN 0.475 nan 8.290 nan 0.000 0.574 21 Q N -0.123 119.652 119.800 -0.041 0.000 3.181 21 Q HA 0.440 4.777 4.340 -0.004 0.000 0.293 21 Q C 0.014 176.008 176.000 -0.010 0.000 1.406 21 Q CA 0.286 56.055 55.803 -0.056 0.000 1.026 21 Q CB 0.103 28.807 28.738 -0.057 0.000 1.630 21 Q HN 0.802 nan 8.270 nan 0.000 0.553 22 c N -0.966 117.648 118.600 0.023 0.000 2.931 22 c HA 0.534 5.102 4.570 -0.004 0.000 0.370 22 c C 0.804 174.957 174.090 0.104 0.000 1.071 22 c CA -0.553 55.822 56.329 0.076 0.000 1.266 22 c CB 1.104 43.688 42.510 0.123 0.000 1.691 22 c HN 0.745 nan 8.230 nan 0.000 0.511 23 G N 3.692 112.567 108.800 0.126 0.000 3.284 23 G HA2 0.313 4.271 3.960 -0.004 0.000 0.251 23 G HA3 0.313 4.271 3.960 -0.004 0.000 0.251 23 G C 0.792 175.842 174.900 0.249 0.000 0.913 23 G CA 0.493 45.699 45.100 0.176 0.000 1.947 23 G HN 1.351 nan 8.290 nan 0.000 0.635 24 S N -1.239 114.534 115.700 0.121 0.000 2.575 24 S HA -0.038 4.430 4.470 -0.004 0.000 0.237 24 S C 2.137 176.561 174.600 -0.293 0.000 0.975 24 S CA 0.192 58.271 58.200 -0.202 0.000 0.960 24 S CB -0.804 62.408 63.200 0.020 0.000 0.822 24 S HN 0.677 nan 8.310 nan 0.000 0.472 25 C N 1.158 120.451 119.300 -0.011 0.000 2.403 25 C HA -0.083 4.375 4.460 -0.004 0.000 0.277 25 C C 2.680 177.610 174.990 -0.101 0.000 1.248 25 C CA 0.506 59.544 59.018 0.033 0.000 1.762 25 C CB -2.128 25.711 27.740 0.165 0.000 2.014 25 C HN 0.896 nan 8.230 nan 0.000 0.486 26 W N 2.411 123.712 121.300 0.002 0.000 2.374 26 W HA 0.032 4.691 4.660 -0.001 0.000 0.288 26 W C 2.159 178.592 176.519 -0.145 0.000 1.218 26 W CA 1.205 58.483 57.345 -0.111 0.000 1.245 26 W CB -1.377 27.998 29.460 -0.143 0.000 1.126 26 W HN 0.467 nan 8.180 nan 0.000 0.545 27 A N 0.733 122.913 122.820 -1.067 0.000 1.929 27 A HA -0.021 4.297 4.320 -0.004 0.000 0.216 27 A C 1.815 179.041 177.584 -0.597 0.000 1.176 27 A CA 1.119 52.583 52.037 -0.956 0.000 0.628 27 A CB -1.286 16.867 19.000 -1.412 0.000 0.816 27 A HN 0.193 nan 8.150 nan 0.000 0.444 28 F N -0.123 119.562 119.950 -0.441 0.000 2.259 28 F HA -0.075 4.450 4.527 -0.004 0.000 0.298 28 F C 2.888 178.563 175.800 -0.208 0.000 1.088 28 F CA 1.358 59.177 58.000 -0.302 0.000 1.358 28 F CB -0.302 38.516 39.000 -0.303 0.000 1.040 28 F HN 0.261 nan 8.300 nan 0.000 0.505 29 S N -0.075 115.599 115.700 -0.045 0.000 2.368 29 S HA -0.126 4.341 4.470 -0.004 0.000 0.224 29 S C 2.315 176.910 174.600 -0.009 0.000 1.029 29 S CA 1.082 59.253 58.200 -0.048 0.000 0.988 29 S CB -0.483 62.663 63.200 -0.090 0.000 0.838 29 S HN 0.276 nan 8.310 nan 0.000 0.462 30 A N 1.061 123.824 122.820 -0.095 0.000 1.873 30 A HA -0.076 4.242 4.320 -0.004 0.000 0.215 30 A C 2.477 180.142 177.584 0.134 0.000 1.186 30 A CA 2.399 54.389 52.037 -0.078 0.000 0.616 30 A CB -1.730 17.063 19.000 -0.346 0.000 0.823 30 A HN 0.765 nan 8.150 nan 0.000 0.442 31 T N -2.490 112.054 114.554 -0.016 0.000 2.833 31 T HA 0.009 4.357 4.350 -0.004 0.000 0.269 31 T C 1.865 176.599 174.700 0.057 0.000 1.054 31 T CA 1.599 63.700 62.100 0.003 0.000 1.135 31 T CB -0.883 67.907 68.868 -0.130 0.000 0.869 31 T HN 0.430 nan 8.240 nan 0.000 0.466 32 G N 1.343 110.176 108.800 0.055 0.000 2.421 32 G HA2 0.072 4.030 3.960 -0.004 0.000 0.216 32 G HA3 0.072 4.030 3.960 -0.004 0.000 0.216 32 G C 1.918 176.887 174.900 0.115 0.000 1.171 32 G CA 0.775 45.922 45.100 0.078 0.000 0.775 32 G HN 0.733 nan 8.290 nan 0.000 0.543 33 A N 0.174 123.095 122.820 0.169 0.000 1.930 33 A HA 0.200 4.518 4.320 -0.004 0.000 0.217 33 A C 2.381 180.048 177.584 0.139 0.000 1.175 33 A CA 1.046 53.194 52.037 0.186 0.000 0.627 33 A CB -0.354 18.839 19.000 0.321 0.000 0.815 33 A HN 0.351 nan 8.150 nan 0.000 0.443 34 L N -0.706 120.626 121.223 0.181 0.000 2.056 34 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 34 L C 2.565 179.485 176.870 0.082 0.000 1.078 34 L CA 1.541 56.451 54.840 0.117 0.000 0.749 34 L CB -0.412 41.750 42.059 0.171 0.000 0.901 34 L HN 0.509 nan 8.230 nan 0.000 0.433 35 E N -0.479 119.774 120.200 0.087 0.000 2.097 35 E HA -0.229 4.119 4.350 -0.004 0.000 0.196 35 E C 2.004 178.644 176.600 0.067 0.000 1.000 35 E CA 1.215 57.659 56.400 0.073 0.000 0.804 35 E CB -0.317 29.422 29.700 0.066 0.000 0.740 35 E HN 0.618 nan 8.360 nan 0.000 0.454 36 G N 0.685 109.530 108.800 0.076 0.000 2.404 36 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.215 36 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.215 36 G C 1.524 176.427 174.900 0.005 0.000 1.174 36 G CA 0.382 45.536 45.100 0.090 0.000 0.780 36 G HN 0.076 nan 8.290 nan 0.000 0.537 37 Q N -0.239 119.565 119.800 0.007 0.000 2.119 37 Q HA 0.072 4.409 4.340 -0.004 0.000 0.201 37 Q C 2.698 178.673 176.000 -0.041 0.000 0.972 37 Q CA 0.668 56.455 55.803 -0.026 0.000 0.847 37 Q CB -0.379 28.356 28.738 -0.005 0.000 0.903 37 Q HN 0.354 nan 8.270 nan 0.000 0.433 38 M N -0.648 118.948 119.600 -0.006 0.000 2.159 38 M HA -0.105 4.373 4.480 -0.004 0.000 0.263 38 M C 2.025 178.298 176.300 -0.044 0.000 1.063 38 M CA 0.977 56.271 55.300 -0.009 0.000 1.110 38 M CB -1.016 31.603 32.600 0.031 0.000 1.374 38 M HN 0.139 nan 8.290 nan 0.000 0.411 39 F N 1.226 121.056 119.950 -0.200 0.000 2.102 39 F HA -0.188 4.337 4.527 -0.004 0.000 0.298 39 F C 2.615 178.194 175.800 -0.368 0.000 1.105 39 F CA 1.755 59.581 58.000 -0.290 0.000 1.239 39 F CB -0.425 38.330 39.000 -0.408 0.000 0.991 39 F HN 0.090 nan 8.300 nan 0.000 0.474 40 R N 0.704 120.937 120.500 -0.445 0.000 2.200 40 R HA -0.203 4.135 4.340 -0.004 0.000 0.234 40 R C 2.253 178.383 176.300 -0.284 0.000 1.127 40 R CA 1.757 57.615 56.100 -0.402 0.000 0.989 40 R CB -0.321 29.876 30.300 -0.171 0.000 0.869 40 R HN 0.396 nan 8.270 nan 0.000 0.459 41 K N -0.461 119.803 120.400 -0.228 0.000 2.202 41 K HA -0.025 4.292 4.320 -0.004 0.000 0.201 41 K C 1.230 177.728 176.600 -0.169 0.000 1.051 41 K CA 1.488 57.683 56.287 -0.153 0.000 0.977 41 K CB 0.372 32.818 32.500 -0.090 0.000 0.792 41 K HN 0.266 nan 8.250 nan 0.000 0.469 42 T N -3.933 110.497 114.554 -0.206 0.000 3.040 42 T HA 0.242 4.590 4.350 -0.004 0.000 0.266 42 T C 1.129 175.680 174.700 -0.248 0.000 1.005 42 T CA 0.431 62.429 62.100 -0.170 0.000 0.906 42 T CB 0.745 69.560 68.868 -0.089 0.000 1.082 42 T HN 0.323 nan 8.240 nan 0.000 0.531 43 G N 1.954 110.449 108.800 -0.507 0.000 2.175 43 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.265 43 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.265 43 G C 0.097 174.806 174.900 -0.318 0.000 0.979 43 G CA 0.176 44.867 45.100 -0.682 0.000 0.663 43 G HN 0.676 nan 8.290 nan 0.000 0.533 44 R N -0.825 119.610 120.500 -0.110 0.000 2.562 44 R HA 0.583 4.921 4.340 -0.004 0.000 0.298 44 R C -0.938 175.540 176.300 0.296 0.000 0.961 44 R CA -0.984 55.195 56.100 0.132 0.000 0.881 44 R CB 1.778 32.111 30.300 0.056 0.000 1.159 44 R HN 0.167 nan 8.270 nan 0.000 0.450 45 L N 5.208 126.608 121.223 0.296 0.000 2.262 45 L HA 0.425 4.762 4.340 -0.004 0.000 0.288 45 L C -1.028 175.902 176.870 0.101 0.000 1.035 45 L CA -0.187 54.757 54.840 0.173 0.000 0.820 45 L CB 0.803 42.878 42.059 0.026 0.000 1.204 45 L HN 0.448 nan 8.230 nan 0.000 0.424 46 I N 3.552 124.176 120.570 0.090 0.000 2.418 46 I HA 0.280 4.448 4.170 -0.004 0.000 0.287 46 I C 0.399 176.556 176.117 0.065 0.000 1.008 46 I CA -0.434 60.911 61.300 0.075 0.000 1.104 46 I CB 1.497 39.544 38.000 0.078 0.000 1.264 46 I HN 0.511 nan 8.210 nan 0.000 0.438 47 S N 6.424 122.159 115.700 0.058 0.000 2.562 47 S HA 0.504 4.972 4.470 -0.004 0.000 0.281 47 S C -0.186 174.442 174.600 0.046 0.000 1.333 47 S CA -0.198 58.031 58.200 0.048 0.000 1.052 47 S CB 0.297 63.526 63.200 0.047 0.000 0.884 47 S HN 0.398 nan 8.310 nan 0.000 0.506 48 L N 2.814 124.049 121.223 0.021 0.000 2.322 48 L HA 0.479 4.816 4.340 -0.004 0.000 0.269 48 L C 0.400 177.240 176.870 -0.050 0.000 1.012 48 L CA -0.807 54.041 54.840 0.014 0.000 0.815 48 L CB 1.743 43.817 42.059 0.024 0.000 1.295 48 L HN 0.512 nan 8.230 nan 0.000 0.438 49 S N 0.209 115.883 115.700 -0.043 0.000 2.414 49 S HA 0.084 4.552 4.470 -0.004 0.000 0.290 49 S C 0.744 175.177 174.600 -0.278 0.000 1.160 49 S CA -0.450 57.670 58.200 -0.134 0.000 1.069 49 S CB 0.281 63.406 63.200 -0.124 0.000 1.012 49 S HN 0.606 nan 8.310 nan 0.000 0.510 50 E N 3.074 123.031 120.200 -0.407 0.000 2.152 50 E HA -0.103 4.245 4.350 -0.004 0.000 0.192 50 E C 1.888 178.246 176.600 -0.404 0.000 0.983 50 E CA 0.719 56.752 56.400 -0.612 0.000 0.818 50 E CB -0.068 28.844 29.700 -1.314 0.000 0.758 50 E HN 0.650 nan 8.360 nan 0.000 0.467 51 Q N 0.760 120.414 119.800 -0.244 0.000 2.170 51 Q HA -0.133 4.205 4.340 -0.004 0.000 0.203 51 Q C 1.719 177.400 176.000 -0.532 0.000 0.976 51 Q CA 1.718 57.377 55.803 -0.240 0.000 0.858 51 Q CB -0.280 28.377 28.738 -0.136 0.000 0.907 51 Q HN 0.402 nan 8.270 nan 0.000 0.433 52 N N -1.100 117.083 118.700 -0.863 0.000 2.069 52 N HA -0.177 4.560 4.740 -0.004 0.000 0.191 52 N C 1.616 176.910 175.510 -0.360 0.000 1.031 52 N CA 1.240 53.823 53.050 -0.778 0.000 0.852 52 N CB -0.086 38.142 38.487 -0.433 0.000 1.018 52 N HN 0.279 nan 8.380 nan 0.000 0.423 53 L N 0.395 121.430 121.223 -0.312 0.000 2.017 53 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 53 L C 2.430 179.260 176.870 -0.066 0.000 1.073 53 L CA 0.827 55.520 54.840 -0.245 0.000 0.745 53 L CB -0.513 41.449 42.059 -0.162 0.000 0.894 53 L HN 0.110 nan 8.230 nan 0.000 0.432 54 V N -0.055 119.811 119.914 -0.079 0.000 2.332 54 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 54 V C 1.972 178.101 176.094 0.059 0.000 1.055 54 V CA 1.985 64.341 62.300 0.093 0.000 1.038 54 V CB -0.518 31.310 31.823 0.009 0.000 0.651 54 V HN 0.464 nan 8.190 nan 0.000 0.450 55 D N -1.175 119.213 120.400 -0.021 0.000 2.249 55 D HA -0.044 4.594 4.640 -0.004 0.000 0.205 55 D C 1.805 178.100 176.300 -0.009 0.000 0.962 55 D CA 1.305 55.317 54.000 0.021 0.000 0.860 55 D CB -0.014 40.846 40.800 0.100 0.000 0.955 55 D HN 0.527 nan 8.370 nan 0.000 0.505 56 c N -0.022 118.502 118.600 -0.128 0.000 3.270 56 c HA 0.107 4.675 4.570 -0.004 0.000 0.369 56 c C 2.201 176.097 174.090 -0.322 0.000 1.326 56 c CA -0.037 56.183 56.329 -0.182 0.000 1.846 56 c CB -0.491 41.911 42.510 -0.179 0.000 2.534 56 c HN 0.254 nan 8.230 nan 0.000 0.649 57 S N 1.475 116.906 115.700 -0.447 0.000 2.720 57 S HA 0.107 4.575 4.470 -0.004 0.000 0.222 57 S C 1.647 176.151 174.600 -0.161 0.000 0.958 57 S CA 0.830 58.835 58.200 -0.326 0.000 0.943 57 S CB -0.599 62.444 63.200 -0.261 0.000 0.779 57 S HN 0.606 nan 8.310 nan 0.000 0.526 58 G N 3.148 111.879 108.800 -0.116 0.000 2.476 58 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.218 58 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.218 58 G C -0.640 174.192 174.900 -0.114 0.000 1.164 58 G CA 0.818 45.858 45.100 -0.100 0.000 0.768 58 G HN 0.522 nan 8.290 nan 0.000 0.560 59 P HA -0.100 nan 4.420 nan 0.000 0.216 59 P C 1.625 178.833 177.300 -0.153 0.000 1.150 59 P CA 1.205 64.260 63.100 -0.075 0.000 0.843 59 P CB -0.005 31.688 31.700 -0.011 0.000 0.787 60 Q N -1.944 117.749 119.800 -0.178 0.000 2.488 60 Q HA 0.179 4.517 4.340 -0.004 0.000 0.211 60 Q C 1.467 176.973 176.000 -0.824 0.000 0.967 60 Q CA 1.232 56.827 55.803 -0.348 0.000 0.926 60 Q CB -0.692 27.942 28.738 -0.173 0.000 0.992 60 Q HN 0.296 nan 8.270 nan 0.000 0.506 61 G N -1.084 107.379 108.800 -0.561 0.000 2.192 61 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.193 61 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.193 61 G C -0.049 174.739 174.900 -0.187 0.000 0.999 61 G CA -0.439 44.332 45.100 -0.549 0.000 0.659 61 G HN 0.218 nan 8.290 nan 0.000 0.503 62 N N 1.005 119.570 118.700 -0.225 0.000 2.513 62 N HA 0.406 5.144 4.740 -0.004 0.000 0.274 62 N C 0.317 175.682 175.510 -0.242 0.000 1.189 62 N CA 0.068 52.900 53.050 -0.363 0.000 0.975 62 N CB 0.794 38.839 38.487 -0.737 0.000 1.157 62 N HN 0.242 nan 8.380 nan 0.000 0.465 63 E N 0.779 120.842 120.200 -0.228 0.000 2.815 63 E HA 0.199 4.547 4.350 -0.004 0.000 0.211 63 E C 1.091 177.722 176.600 0.051 0.000 1.004 63 E CA -0.446 55.912 56.400 -0.070 0.000 1.173 63 E CB -0.077 29.590 29.700 -0.056 0.000 1.163 63 E HN 0.837 nan 8.360 nan 0.000 0.449 64 G N 1.244 110.133 108.800 0.148 0.000 2.651 64 G HA2 -0.423 3.535 3.960 -0.004 0.000 0.315 64 G HA3 -0.423 3.535 3.960 -0.004 0.000 0.315 64 G C 1.190 176.305 174.900 0.358 0.000 1.258 64 G CA 0.524 45.796 45.100 0.287 0.000 1.002 64 G HN 0.471 nan 8.290 nan 0.000 0.551 65 c N 1.611 120.337 118.600 0.209 0.000 2.511 65 c HA 0.160 4.728 4.570 -0.004 0.000 0.277 65 c C 2.199 176.387 174.090 0.164 0.000 1.451 65 c CA 0.855 57.295 56.329 0.185 0.000 1.735 65 c CB -1.413 41.159 42.510 0.103 0.000 1.704 65 c HN 0.560 nan 8.230 nan 0.000 0.571 66 N N 0.567 119.352 118.700 0.143 0.000 2.280 66 N HA 0.259 4.996 4.740 -0.004 0.000 0.192 66 N C 0.745 176.311 175.510 0.094 0.000 1.109 66 N CA 0.861 53.965 53.050 0.090 0.000 0.855 66 N CB 0.679 39.192 38.487 0.044 0.000 0.974 66 N HN 0.622 nan 8.380 nan 0.000 0.482 67 G N -1.306 107.599 108.800 0.175 0.000 2.347 67 G HA2 0.375 4.333 3.960 -0.004 0.000 0.477 67 G HA3 0.375 4.333 3.960 -0.004 0.000 0.477 67 G C -0.698 174.006 174.900 -0.327 0.000 1.349 67 G CA -0.472 44.683 45.100 0.091 0.000 1.000 67 G HN 0.442 nan 8.290 nan 0.000 0.605 68 G N -1.619 106.783 108.800 -0.664 0.000 2.321 68 G HA2 0.648 4.606 3.960 -0.004 0.000 0.296 68 G HA3 0.648 4.606 3.960 -0.004 0.000 0.296 68 G C -1.812 172.613 174.900 -0.791 0.000 1.287 68 G CA -0.361 44.000 45.100 -1.231 0.000 0.846 68 G HN 1.278 nan 8.290 nan 0.000 0.508 69 L N 0.248 121.003 121.223 -0.780 0.000 2.401 69 L HA 0.391 4.729 4.340 -0.004 0.000 0.266 69 L C 1.113 177.748 176.870 -0.392 0.000 0.991 69 L CA -1.010 53.490 54.840 -0.567 0.000 0.818 69 L CB 2.217 43.693 42.059 -0.973 0.000 1.321 69 L HN 0.596 nan 8.230 nan 0.000 0.413 70 M N 0.378 119.786 119.600 -0.319 0.000 2.213 70 M HA -0.153 4.325 4.480 -0.004 0.000 0.263 70 M C 1.319 177.080 176.300 -0.898 0.000 1.062 70 M CA 1.557 56.544 55.300 -0.521 0.000 1.105 70 M CB -0.433 31.874 32.600 -0.490 0.000 1.385 70 M HN 0.544 nan 8.290 nan 0.000 0.417 71 D N -0.934 119.046 120.400 -0.700 0.000 2.117 71 D HA -0.165 4.473 4.640 -0.004 0.000 0.197 71 D C 1.964 177.994 176.300 -0.450 0.000 0.987 71 D CA 1.334 54.819 54.000 -0.859 0.000 0.829 71 D CB -0.299 39.980 40.800 -0.869 0.000 0.961 71 D HN 0.323 nan 8.370 nan 0.000 0.460 72 Y N 1.113 121.182 120.300 -0.386 0.000 2.224 72 Y HA -0.048 4.498 4.550 -0.006 0.000 0.289 72 Y C 2.455 178.277 175.900 -0.130 0.000 1.146 72 Y CA 0.300 58.266 58.100 -0.223 0.000 1.182 72 Y CB -1.174 37.111 38.460 -0.292 0.000 0.983 72 Y HN -0.083 nan 8.280 nan 0.000 0.524 73 A N -0.072 122.724 122.820 -0.040 0.000 1.877 73 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 73 A C 2.023 179.693 177.584 0.143 0.000 1.186 73 A CA 1.562 53.630 52.037 0.051 0.000 0.620 73 A CB -1.193 17.792 19.000 -0.025 0.000 0.822 73 A HN 0.286 nan 8.150 nan 0.000 0.443 74 F N -0.149 119.851 119.950 0.083 0.000 2.134 74 F HA -0.147 4.377 4.527 -0.006 0.000 0.299 74 F C 2.525 178.452 175.800 0.211 0.000 1.097 74 F CA 1.477 59.548 58.000 0.118 0.000 1.264 74 F CB -1.174 37.862 39.000 0.059 0.000 1.001 74 F HN 0.292 nan 8.300 nan 0.000 0.479 75 Q N -0.270 119.789 119.800 0.430 0.000 2.135 75 Q HA -0.257 4.081 4.340 -0.004 0.000 0.204 75 Q C 2.119 178.246 176.000 0.212 0.000 0.981 75 Q CA 1.784 57.814 55.803 0.380 0.000 0.856 75 Q CB -0.901 28.057 28.738 0.367 0.000 0.902 75 Q HN 0.543 nan 8.270 nan 0.000 0.425 76 Y N -0.539 119.822 120.300 0.102 0.000 2.109 76 Y HA -0.175 4.372 4.550 -0.005 0.000 0.285 76 Y C 2.000 177.906 175.900 0.011 0.000 1.131 76 Y CA 1.803 59.922 58.100 0.032 0.000 1.121 76 Y CB -0.685 37.785 38.460 0.017 0.000 0.987 76 Y HN -0.050 nan 8.280 nan 0.000 0.495 77 V N 1.533 121.371 119.914 -0.127 0.000 2.277 77 V HA -0.457 3.661 4.120 -0.004 0.000 0.255 77 V C 2.500 178.424 176.094 -0.282 0.000 1.074 77 V CA 2.514 64.672 62.300 -0.237 0.000 1.058 77 V CB -1.063 30.811 31.823 0.086 0.000 0.656 77 V HN 0.651 nan 8.190 nan 0.000 0.449 78 Q N -0.228 119.499 119.800 -0.122 0.000 1.948 78 Q HA -0.265 4.073 4.340 -0.004 0.000 0.205 78 Q C 2.053 177.952 176.000 -0.169 0.000 0.992 78 Q CA 2.367 58.113 55.803 -0.096 0.000 0.849 78 Q CB -0.292 28.438 28.738 -0.013 0.000 0.918 78 Q HN 0.667 nan 8.270 nan 0.000 0.421 79 D N 0.387 120.681 120.400 -0.175 0.000 2.160 79 D HA -0.226 4.412 4.640 -0.004 0.000 0.189 79 D C 1.642 177.792 176.300 -0.250 0.000 1.003 79 D CA 1.772 55.670 54.000 -0.170 0.000 0.846 79 D CB -0.828 39.896 40.800 -0.127 0.000 0.949 79 D HN 0.385 nan 8.370 nan 0.000 0.446 80 N N -0.115 118.279 118.700 -0.510 0.000 2.430 80 N HA -0.120 4.618 4.740 -0.004 0.000 0.186 80 N C 1.102 176.385 175.510 -0.379 0.000 1.032 80 N CA 1.764 54.472 53.050 -0.569 0.000 0.893 80 N CB -0.093 37.670 38.487 -1.207 0.000 0.957 80 N HN 0.287 nan 8.380 nan 0.000 0.442 81 G N -2.521 106.108 108.800 -0.286 0.000 2.143 81 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.249 81 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.249 81 G C 0.355 175.214 174.900 -0.069 0.000 0.981 81 G CA 0.297 45.328 45.100 -0.116 0.000 0.665 81 G HN 0.960 nan 8.290 nan 0.000 0.528 82 G N -1.778 106.892 108.800 -0.217 0.000 2.339 82 G HA2 0.564 4.521 3.960 -0.004 0.000 0.302 82 G HA3 0.564 4.521 3.960 -0.004 0.000 0.302 82 G C -1.817 173.004 174.900 -0.132 0.000 1.425 82 G CA -0.022 45.051 45.100 -0.045 0.000 0.899 82 G HN 1.469 nan 8.290 nan 0.000 0.619 83 L N 0.656 121.966 121.223 0.146 0.000 2.409 83 L HA 0.676 5.014 4.340 -0.004 0.000 0.272 83 L C -0.766 176.311 176.870 0.344 0.000 0.980 83 L CA -0.691 54.285 54.840 0.226 0.000 0.826 83 L CB 1.892 44.042 42.059 0.152 0.000 1.268 83 L HN 0.554 nan 8.230 nan 0.000 0.407 84 D N 1.652 122.324 120.400 0.453 0.000 2.368 84 D HA 0.260 4.898 4.640 -0.004 0.000 0.240 84 D C 0.078 176.523 176.300 0.242 0.000 1.169 84 D CA 0.255 54.486 54.000 0.385 0.000 0.906 84 D CB 1.090 42.200 40.800 0.516 0.000 1.187 84 D HN 0.636 nan 8.370 nan 0.000 0.435 85 S N 0.125 115.953 115.700 0.213 0.000 2.614 85 S HA 0.069 4.536 4.470 -0.004 0.000 0.265 85 S C 1.142 175.817 174.600 0.125 0.000 1.303 85 S CA -0.523 57.764 58.200 0.144 0.000 1.000 85 S CB 1.527 64.805 63.200 0.131 0.000 0.935 85 S HN 0.443 nan 8.310 nan 0.000 0.551 86 E N 0.716 120.965 120.200 0.081 0.000 2.085 86 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 86 E C 1.897 178.550 176.600 0.088 0.000 0.994 86 E CA 1.920 58.362 56.400 0.069 0.000 0.801 86 E CB -0.306 29.422 29.700 0.047 0.000 0.743 86 E HN 0.856 nan 8.360 nan 0.000 0.453 87 E N -0.382 119.860 120.200 0.071 0.000 2.077 87 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 87 E C 1.900 178.508 176.600 0.014 0.000 0.989 87 E CA 1.582 58.010 56.400 0.047 0.000 0.800 87 E CB -0.144 29.579 29.700 0.040 0.000 0.746 87 E HN 0.385 nan 8.360 nan 0.000 0.452 88 S N -0.892 114.811 115.700 0.005 0.000 2.436 88 S HA -0.123 4.345 4.470 -0.004 0.000 0.228 88 S C 0.716 175.290 174.600 -0.044 0.000 1.014 88 S CA 0.216 58.334 58.200 -0.136 0.000 0.950 88 S CB 0.029 63.104 63.200 -0.207 0.000 0.784 88 S HN 0.323 nan 8.310 nan 0.000 0.504 89 Y N 3.849 124.126 120.300 -0.038 0.000 2.748 89 Y HA 0.469 5.017 4.550 -0.004 0.000 0.359 89 Y C -2.745 173.169 175.900 0.024 0.000 1.030 89 Y CA -3.600 54.499 58.100 -0.001 0.000 1.169 89 Y CB 0.754 39.246 38.460 0.052 0.000 1.127 89 Y HN 0.137 nan 8.280 nan 0.000 0.644 90 P HA -0.111 nan 4.420 nan 0.000 0.266 90 P C -0.586 176.834 177.300 0.201 0.000 1.193 90 P CA 0.353 63.562 63.100 0.183 0.000 0.770 90 P CB 1.002 32.768 31.700 0.110 0.000 0.836 91 Y N 2.053 122.386 120.300 0.054 0.000 2.309 91 Y HA 0.102 4.649 4.550 -0.004 0.000 0.327 91 Y C 1.221 177.156 175.900 0.058 0.000 1.172 91 Y CA 0.324 58.445 58.100 0.036 0.000 1.280 91 Y CB 0.841 39.342 38.460 0.068 0.000 1.234 91 Y HN 0.459 nan 8.280 nan 0.000 0.512 92 E N 3.724 123.500 120.200 -0.707 0.000 2.676 92 E HA 0.323 4.671 4.350 -0.004 0.000 0.225 92 E C 0.371 176.621 176.600 -0.583 0.000 0.944 92 E CA 0.328 56.451 56.400 -0.461 0.000 1.156 92 E CB 0.622 30.196 29.700 -0.210 0.000 1.117 92 E HN 0.777 nan 8.360 nan 0.000 0.523 93 A N 1.326 123.444 122.820 -1.170 0.000 2.791 93 A HA -0.191 4.126 4.320 -0.004 0.000 0.292 93 A C 0.301 177.758 177.584 -0.212 0.000 1.487 93 A CA 1.602 53.333 52.037 -0.510 0.000 0.760 93 A CB -2.021 16.878 19.000 -0.167 0.000 1.031 93 A HN 0.250 nan 8.150 nan 0.000 0.503 94 T N -1.661 112.770 114.554 -0.205 0.000 3.128 94 T HA 0.407 4.755 4.350 -0.004 0.000 0.363 94 T C -0.940 173.727 174.700 -0.055 0.000 1.610 94 T CA 0.232 62.282 62.100 -0.084 0.000 1.126 94 T CB 1.116 69.941 68.868 -0.072 0.000 1.416 94 T HN 0.855 nan 8.240 nan 0.000 0.480 95 E N 2.521 122.718 120.200 -0.005 0.000 2.360 95 E HA 0.373 4.721 4.350 -0.004 0.000 0.269 95 E C -0.133 176.476 176.600 0.015 0.000 1.022 95 E CA -0.181 56.229 56.400 0.016 0.000 0.887 95 E CB 0.528 30.251 29.700 0.039 0.000 0.990 95 E HN 0.483 nan 8.360 nan 0.000 0.426 96 E N 1.563 121.782 120.200 0.032 0.000 2.440 96 E HA 0.227 4.575 4.350 -0.004 0.000 0.263 96 E C -0.808 175.828 176.600 0.061 0.000 0.938 96 E CA -0.809 55.617 56.400 0.043 0.000 0.831 96 E CB 1.239 30.973 29.700 0.057 0.000 1.456 96 E HN 0.582 nan 8.360 nan 0.000 0.427 97 S N -0.482 115.254 115.700 0.060 0.000 2.564 97 S HA 0.087 4.555 4.470 -0.004 0.000 0.278 97 S C 0.576 175.241 174.600 0.109 0.000 1.333 97 S CA -0.844 57.396 58.200 0.066 0.000 1.048 97 S CB 0.487 63.715 63.200 0.047 0.000 0.900 97 S HN 0.605 nan 8.310 nan 0.000 0.505 98 c N 3.753 122.425 118.600 0.119 0.000 2.590 98 c HA 0.237 4.805 4.570 -0.004 0.000 0.411 98 c C 0.931 175.137 174.090 0.194 0.000 1.420 98 c CA -0.069 56.372 56.329 0.185 0.000 1.643 98 c CB -1.420 41.189 42.510 0.166 0.000 2.528 98 c HN 0.993 nan 8.230 nan 0.000 0.606 99 K N 4.753 125.311 120.400 0.265 0.000 2.676 99 K HA 0.068 4.386 4.320 -0.004 0.000 0.205 99 K C -0.335 176.348 176.600 0.138 0.000 1.084 99 K CA -0.366 55.965 56.287 0.074 0.000 1.057 99 K CB 0.271 32.648 32.500 -0.205 0.000 0.791 99 K HN 0.776 nan 8.250 nan 0.000 0.484 100 Y N 2.477 122.948 120.300 0.286 0.000 2.805 100 Y HA -0.048 4.501 4.550 -0.002 0.000 0.337 100 Y C -0.147 175.863 175.900 0.182 0.000 1.252 100 Y CA 0.296 58.588 58.100 0.320 0.000 1.515 100 Y CB 0.351 39.009 38.460 0.330 0.000 1.305 100 Y HN 0.099 nan 8.280 nan 0.000 0.600 101 N N 7.114 125.289 118.700 -0.874 0.000 2.371 101 N HA 0.273 5.010 4.740 -0.004 0.000 0.291 101 N C -2.558 172.401 175.510 -0.918 0.000 1.053 101 N CA -2.030 50.609 53.050 -0.684 0.000 0.870 101 N CB 2.490 40.879 38.487 -0.163 0.000 1.503 101 N HN 0.385 nan 8.380 nan 0.000 0.485 102 P HA -0.022 nan 4.420 nan 0.000 0.242 102 P C 0.651 177.832 177.300 -0.199 0.000 1.197 102 P CA 0.717 63.657 63.100 -0.267 0.000 0.765 102 P CB 0.581 32.238 31.700 -0.071 0.000 0.936 103 K N -0.548 119.658 120.400 -0.324 0.000 2.242 103 K HA -0.027 4.291 4.320 -0.004 0.000 0.200 103 K C 0.870 177.169 176.600 -0.501 0.000 1.050 103 K CA 0.625 56.645 56.287 -0.444 0.000 0.981 103 K CB 0.045 32.145 32.500 -0.666 0.000 0.795 103 K HN 0.003 nan 8.250 nan 0.000 0.477 104 Y N 0.570 120.835 120.300 -0.059 0.000 2.524 104 Y HA 0.260 4.808 4.550 -0.004 0.000 0.266 104 Y C 0.445 176.380 175.900 0.058 0.000 1.180 104 Y CA -0.458 57.641 58.100 -0.001 0.000 1.244 104 Y CB 0.497 38.955 38.460 -0.002 0.000 1.125 104 Y HN -0.103 nan 8.280 nan 0.000 0.524 105 S N 0.832 116.615 115.700 0.138 0.000 2.549 105 S HA 0.258 4.726 4.470 -0.004 0.000 0.279 105 S C 0.988 175.683 174.600 0.159 0.000 1.321 105 S CA -0.021 58.312 58.200 0.220 0.000 1.054 105 S CB 0.672 64.028 63.200 0.261 0.000 0.899 105 S HN 0.288 nan 8.310 nan 0.000 0.497 106 V N 1.877 121.888 119.914 0.162 0.000 3.398 106 V HA 0.773 4.890 4.120 -0.004 0.000 0.298 106 V C 0.258 176.410 176.094 0.097 0.000 1.496 106 V CA 0.337 62.706 62.300 0.116 0.000 1.044 106 V CB -0.690 31.202 31.823 0.115 0.000 0.880 106 V HN 0.948 nan 8.190 nan 0.000 0.443 107 A N 0.281 123.166 122.820 0.108 0.000 2.588 107 A HA 0.829 5.147 4.320 -0.004 0.000 0.290 107 A C -1.090 176.539 177.584 0.075 0.000 1.136 107 A CA -0.261 51.825 52.037 0.082 0.000 0.681 107 A CB 1.876 20.926 19.000 0.083 0.000 1.282 107 A HN 0.418 nan 8.150 nan 0.000 0.421 108 N N -0.994 117.737 118.700 0.052 0.000 3.322 108 N HA 0.471 5.209 4.740 -0.004 0.000 0.233 108 N C -2.419 173.106 175.510 0.024 0.000 1.399 108 N CA -0.079 52.990 53.050 0.031 0.000 0.894 108 N CB 1.632 40.130 38.487 0.019 0.000 1.440 108 N HN 0.873 nan 8.380 nan 0.000 0.503 109 D N -1.373 119.037 120.400 0.017 0.000 2.610 109 D HA 0.260 4.897 4.640 -0.004 0.000 0.271 109 D C -0.947 175.352 176.300 -0.001 0.000 1.174 109 D CA -0.371 53.634 54.000 0.009 0.000 0.949 109 D CB 1.769 42.581 40.800 0.020 0.000 1.430 109 D HN 0.204 nan 8.370 nan 0.000 0.467 110 T N -0.825 113.720 114.554 -0.016 0.000 3.448 110 T HA 0.607 4.955 4.350 -0.004 0.000 0.271 110 T C 0.277 174.946 174.700 -0.051 0.000 1.002 110 T CA 0.498 62.581 62.100 -0.030 0.000 0.995 110 T CB -1.261 67.585 68.868 -0.037 0.000 1.153 110 T HN 1.097 nan 8.240 nan 0.000 0.510 111 G N 1.630 110.421 108.800 -0.015 0.000 2.337 111 G HA2 0.255 4.213 3.960 -0.004 0.000 0.197 111 G HA3 0.255 4.213 3.960 -0.004 0.000 0.197 111 G C -1.090 173.813 174.900 0.004 0.000 1.238 111 G CA -0.231 44.828 45.100 -0.069 0.000 1.119 111 G HN 1.101 nan 8.290 nan 0.000 0.514 112 F N -2.964 116.915 119.950 -0.118 0.000 2.773 112 F HA 0.776 5.302 4.527 -0.003 0.000 0.314 112 F C -0.954 174.676 175.800 -0.284 0.000 1.160 112 F CA -1.407 56.443 58.000 -0.250 0.000 0.920 112 F CB 1.361 40.302 39.000 -0.097 0.000 1.323 112 F HN 0.707 nan 8.300 nan 0.000 0.457 113 V N 1.537 121.304 119.914 -0.245 0.000 2.487 113 V HA 0.367 4.484 4.120 -0.004 0.000 0.298 113 V C -1.186 174.843 176.094 -0.108 0.000 1.028 113 V CA -0.614 61.486 62.300 -0.333 0.000 0.860 113 V CB 1.639 33.019 31.823 -0.739 0.000 0.991 113 V HN 0.715 nan 8.190 nan 0.000 0.427 114 D N 4.239 124.668 120.400 0.047 0.000 2.232 114 D HA 0.464 5.102 4.640 -0.004 0.000 0.242 114 D C -0.262 176.074 176.300 0.059 0.000 1.093 114 D CA -0.131 53.926 54.000 0.094 0.000 0.845 114 D CB 2.233 43.115 40.800 0.136 0.000 1.124 114 D HN 0.234 nan 8.370 nan 0.000 0.467 115 I N 3.398 124.017 120.570 0.083 0.000 2.532 115 I HA 0.165 4.333 4.170 -0.004 0.000 0.292 115 I C -1.950 174.202 176.117 0.058 0.000 1.014 115 I CA -1.777 59.579 61.300 0.093 0.000 1.340 115 I CB 0.342 38.417 38.000 0.125 0.000 1.422 115 I HN 0.082 nan 8.210 nan 0.000 0.528 116 P HA 0.021 nan 4.420 nan 0.000 0.265 116 P C -0.757 176.561 177.300 0.029 0.000 1.193 116 P CA -0.127 62.997 63.100 0.039 0.000 0.765 116 P CB 0.217 31.942 31.700 0.043 0.000 0.823 117 K N 2.506 122.918 120.400 0.020 0.000 2.978 117 K HA 0.006 4.324 4.320 -0.004 0.000 0.261 117 K C 0.266 176.876 176.600 0.016 0.000 1.181 117 K CA 0.286 56.578 56.287 0.009 0.000 1.164 117 K CB -0.367 32.136 32.500 0.004 0.000 1.331 117 K HN 0.393 nan 8.250 nan 0.000 0.266 118 Q N 0.002 119.817 119.800 0.025 0.000 2.331 118 Q HA 0.108 4.445 4.340 -0.004 0.000 0.272 118 Q C 0.055 176.090 176.000 0.060 0.000 1.062 118 Q CA -0.418 55.410 55.803 0.042 0.000 0.806 118 Q CB 1.609 30.374 28.738 0.045 0.000 1.312 118 Q HN 0.189 nan 8.270 nan 0.000 0.431 119 E N 1.570 121.830 120.200 0.100 0.000 2.160 119 E HA -0.224 4.124 4.350 -0.004 0.000 0.195 119 E C 1.001 177.721 176.600 0.201 0.000 0.991 119 E CA 0.667 57.187 56.400 0.200 0.000 0.810 119 E CB 0.318 30.206 29.700 0.313 0.000 0.742 119 E HN 0.393 nan 8.360 nan 0.000 0.466 120 K N 0.735 121.204 120.400 0.116 0.000 2.057 120 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 120 K C 1.945 178.596 176.600 0.085 0.000 1.049 120 K CA 1.171 57.506 56.287 0.080 0.000 0.931 120 K CB -0.098 32.432 32.500 0.050 0.000 0.714 120 K HN 0.082 nan 8.250 nan 0.000 0.440 121 A N 1.164 124.032 122.820 0.080 0.000 1.929 121 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 121 A C 2.104 179.743 177.584 0.092 0.000 1.176 121 A CA 0.955 53.039 52.037 0.078 0.000 0.628 121 A CB -0.459 18.579 19.000 0.064 0.000 0.816 121 A HN 0.298 nan 8.150 nan 0.000 0.444 122 L N -0.416 120.854 121.223 0.078 0.000 1.989 122 L HA -0.174 4.164 4.340 -0.004 0.000 0.211 122 L C 2.485 179.458 176.870 0.172 0.000 1.071 122 L CA 2.718 57.579 54.840 0.036 0.000 0.749 122 L CB -0.660 41.282 42.059 -0.195 0.000 0.890 122 L HN 0.543 nan 8.230 nan 0.000 0.431 123 M N -0.640 119.137 119.600 0.295 0.000 2.088 123 M HA -0.327 4.151 4.480 -0.004 0.000 0.256 123 M C 2.242 178.664 176.300 0.204 0.000 1.071 123 M CA 2.232 57.662 55.300 0.216 0.000 1.097 123 M CB -0.256 32.308 32.600 -0.060 0.000 1.315 123 M HN 0.207 nan 8.290 nan 0.000 0.406 124 K N 0.021 120.508 120.400 0.145 0.000 2.074 124 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 124 K C 2.026 178.720 176.600 0.156 0.000 1.048 124 K CA 1.589 57.960 56.287 0.141 0.000 0.926 124 K CB -0.425 32.136 32.500 0.102 0.000 0.713 124 K HN 0.533 nan 8.250 nan 0.000 0.444 125 A N 1.064 123.970 122.820 0.144 0.000 1.877 125 A HA -0.118 4.199 4.320 -0.004 0.000 0.216 125 A C 2.408 180.066 177.584 0.124 0.000 1.186 125 A CA 1.456 53.551 52.037 0.097 0.000 0.620 125 A CB -0.660 18.402 19.000 0.102 0.000 0.822 125 A HN 0.076 nan 8.150 nan 0.000 0.443 126 V N -0.110 119.953 119.914 0.249 0.000 2.407 126 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 126 V C 3.001 179.430 176.094 0.558 0.000 1.055 126 V CA 1.885 64.427 62.300 0.402 0.000 1.049 126 V CB -1.200 30.948 31.823 0.540 0.000 0.662 126 V HN 0.608 nan 8.190 nan 0.000 0.455 127 A N 0.534 123.622 122.820 0.447 0.000 1.969 127 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 127 A C 2.402 180.206 177.584 0.367 0.000 1.169 127 A CA 2.307 54.562 52.037 0.362 0.000 0.635 127 A CB -0.595 18.587 19.000 0.303 0.000 0.810 127 A HN 0.636 nan 8.150 nan 0.000 0.445 128 T N -4.932 109.782 114.554 0.268 0.000 3.015 128 T HA 0.205 4.553 4.350 -0.004 0.000 0.250 128 T C 1.443 176.195 174.700 0.087 0.000 1.057 128 T CA 0.961 63.175 62.100 0.190 0.000 1.066 128 T CB 0.218 69.154 68.868 0.113 0.000 0.959 128 T HN 0.015 nan 8.240 nan 0.000 0.488 129 V N 0.772 120.661 119.914 -0.041 0.000 2.627 129 V HA 0.622 4.740 4.120 -0.004 0.000 0.239 129 V C 1.619 177.418 176.094 -0.491 0.000 1.077 129 V CA 1.045 63.172 62.300 -0.289 0.000 1.103 129 V CB -0.154 31.311 31.823 -0.598 0.000 0.802 129 V HN 0.950 nan 8.190 nan 0.000 0.482 130 G N -0.360 108.064 108.800 -0.626 0.000 2.302 130 G HA2 0.046 4.004 3.960 -0.004 0.000 0.276 130 G HA3 0.046 4.004 3.960 -0.004 0.000 0.276 130 G C -3.235 171.302 174.900 -0.604 0.000 1.316 130 G CA -0.761 43.488 45.100 -1.417 0.000 0.988 130 G HN 0.105 nan 8.290 nan 0.000 0.479 131 P HA 0.371 nan 4.420 nan 0.000 0.262 131 P C -0.221 177.094 177.300 0.024 0.000 1.182 131 P CA 0.129 63.232 63.100 0.004 0.000 0.761 131 P CB 0.340 32.086 31.700 0.076 0.000 0.795 132 I N 2.162 122.785 120.570 0.087 0.000 2.404 132 I HA 0.196 4.364 4.170 -0.004 0.000 0.293 132 I C 0.539 176.719 176.117 0.105 0.000 0.992 132 I CA -0.533 60.830 61.300 0.104 0.000 1.149 132 I CB 1.308 39.362 38.000 0.090 0.000 1.315 132 I HN 0.167 nan 8.210 nan 0.000 0.446 133 S N 5.273 121.068 115.700 0.158 0.000 2.528 133 S HA 0.550 5.018 4.470 -0.004 0.000 0.277 133 S C 0.098 174.714 174.600 0.027 0.000 1.297 133 S CA -0.490 57.774 58.200 0.106 0.000 1.052 133 S CB 0.935 64.247 63.200 0.187 0.000 0.917 133 S HN 0.514 nan 8.310 nan 0.000 0.492 134 V N -0.111 119.773 119.914 -0.050 0.000 3.181 134 V HA 1.036 5.154 4.120 -0.004 0.000 0.308 134 V C -0.719 175.293 176.094 -0.136 0.000 1.214 134 V CA -1.300 60.941 62.300 -0.098 0.000 1.053 134 V CB 1.558 33.293 31.823 -0.147 0.000 1.069 134 V HN 0.886 nan 8.190 nan 0.000 0.441 135 A N 1.825 124.561 122.820 -0.139 0.000 2.365 135 A HA 0.980 5.298 4.320 -0.004 0.000 0.318 135 A C -0.904 176.590 177.584 -0.150 0.000 1.091 135 A CA -0.708 51.239 52.037 -0.149 0.000 0.763 135 A CB 1.196 20.123 19.000 -0.121 0.000 1.248 135 A HN 0.989 nan 8.150 nan 0.000 0.442 136 I N 0.271 120.740 120.570 -0.169 0.000 3.042 136 I HA 0.286 4.454 4.170 -0.004 0.000 0.310 136 I C -0.961 175.045 176.117 -0.185 0.000 1.117 136 I CA -0.761 60.435 61.300 -0.173 0.000 1.003 136 I CB 2.329 40.208 38.000 -0.202 0.000 1.228 136 I HN 0.643 nan 8.210 nan 0.000 0.443 137 D N 3.180 123.476 120.400 -0.173 0.000 2.402 137 D HA 0.314 4.952 4.640 -0.004 0.000 0.235 137 D C 0.287 176.446 176.300 -0.234 0.000 1.226 137 D CA 0.015 53.929 54.000 -0.144 0.000 0.918 137 D CB 1.078 41.840 40.800 -0.063 0.000 1.043 137 D HN 0.594 nan 8.370 nan 0.000 0.506 138 A N 2.992 125.596 122.820 -0.359 0.000 2.507 138 A HA 0.372 4.689 4.320 -0.004 0.000 0.270 138 A C 1.471 178.918 177.584 -0.229 0.000 1.318 138 A CA -0.095 51.562 52.037 -0.633 0.000 0.924 138 A CB 0.024 18.506 19.000 -0.862 0.000 1.061 138 A HN 0.502 nan 8.150 nan 0.000 0.516 139 G N -0.019 108.659 108.800 -0.204 0.000 3.414 139 G HA2 0.394 4.352 3.960 -0.004 0.000 0.258 139 G HA3 0.394 4.352 3.960 -0.004 0.000 0.258 139 G C -0.167 174.338 174.900 -0.658 0.000 1.348 139 G CA -0.007 44.874 45.100 -0.366 0.000 1.319 139 G HN 0.643 nan 8.290 nan 0.000 0.555 140 H N -1.956 117.138 119.070 0.041 0.000 2.930 140 H HA 0.231 4.784 4.556 -0.004 0.000 0.371 140 H C 0.848 176.217 175.328 0.069 0.000 1.169 140 H CA -0.727 55.367 56.048 0.076 0.000 1.157 140 H CB 1.489 31.332 29.762 0.136 0.000 1.789 140 H HN 0.246 nan 8.280 nan 0.000 0.547 141 E N 0.384 120.630 120.200 0.078 0.000 2.268 141 E HA -0.162 4.186 4.350 -0.004 0.000 0.195 141 E C 1.197 177.665 176.600 -0.219 0.000 0.995 141 E CA 1.377 57.646 56.400 -0.218 0.000 0.836 141 E CB 0.083 29.622 29.700 -0.268 0.000 0.763 141 E HN 0.511 nan 8.360 nan 0.000 0.491 142 S N 0.377 116.179 115.700 0.170 0.000 2.399 142 S HA -0.176 4.292 4.470 -0.004 0.000 0.231 142 S C 1.776 176.669 174.600 0.489 0.000 1.022 142 S CA 0.697 59.107 58.200 0.351 0.000 0.983 142 S CB -0.591 62.861 63.200 0.420 0.000 0.803 142 S HN 0.394 nan 8.310 nan 0.000 0.480 143 F N 1.486 121.618 119.950 0.302 0.000 2.206 143 F HA 0.218 4.744 4.527 -0.003 0.000 0.298 143 F C 1.898 177.983 175.800 0.475 0.000 1.090 143 F CA 0.505 58.614 58.000 0.182 0.000 1.323 143 F CB -0.345 38.671 39.000 0.027 0.000 1.028 143 F HN 0.178 nan 8.300 nan 0.000 0.492 144 L N -0.661 120.783 121.223 0.368 0.000 2.083 144 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 144 L C 1.381 178.542 176.870 0.484 0.000 1.083 144 L CA 1.733 56.782 54.840 0.348 0.000 0.752 144 L CB -0.887 41.112 42.059 -0.100 0.000 0.899 144 L HN 0.051 nan 8.230 nan 0.000 0.433 145 F N -2.614 117.532 119.950 0.327 0.000 2.693 145 F HA 0.175 4.700 4.527 -0.003 0.000 0.303 145 F C 0.544 176.380 175.800 0.060 0.000 1.097 145 F CA -1.574 56.532 58.000 0.177 0.000 1.330 145 F CB -1.805 37.276 39.000 0.135 0.000 1.067 145 F HN -0.083 nan 8.300 nan 0.000 0.565 146 Y N 2.621 122.946 120.300 0.042 0.000 2.712 146 Y HA 0.087 4.635 4.550 -0.003 0.000 0.333 146 Y C 1.009 176.617 175.900 -0.486 0.000 1.225 146 Y CA 0.128 58.084 58.100 -0.240 0.000 1.499 146 Y CB 0.604 38.761 38.460 -0.505 0.000 1.288 146 Y HN 0.111 nan 8.280 nan 0.000 0.575 147 K N 2.780 122.515 120.400 -1.108 0.000 2.410 147 K HA 0.188 4.506 4.320 -0.004 0.000 0.204 147 K C -0.666 175.267 176.600 -1.111 0.000 1.268 147 K CA 0.358 56.101 56.287 -0.907 0.000 0.896 147 K CB 0.555 32.789 32.500 -0.443 0.000 1.401 147 K HN 0.621 nan 8.250 nan 0.000 0.479 148 E N -0.597 118.964 120.200 -1.065 0.000 2.429 148 E HA 0.583 4.930 4.350 -0.004 0.000 0.280 148 E C -0.146 176.315 176.600 -0.232 0.000 1.068 148 E CA -0.526 55.516 56.400 -0.596 0.000 0.837 148 E CB 0.807 30.325 29.700 -0.305 0.000 1.357 148 E HN 0.166 nan 8.360 nan 0.000 0.455 149 G N -0.293 108.496 108.800 -0.018 0.000 2.685 149 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.387 149 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.387 149 G C -0.783 174.246 174.900 0.215 0.000 1.324 149 G CA -0.525 44.620 45.100 0.075 0.000 0.878 149 G HN 0.720 nan 8.290 nan 0.000 0.527 150 I N 0.876 121.543 120.570 0.162 0.000 2.396 150 I HA 0.248 4.416 4.170 -0.004 0.000 0.289 150 I C 0.322 176.615 176.117 0.293 0.000 1.056 150 I CA -0.426 60.992 61.300 0.198 0.000 1.365 150 I CB 0.916 39.011 38.000 0.158 0.000 1.407 150 I HN 0.514 nan 8.210 nan 0.000 0.509 151 Y N 8.189 128.600 120.300 0.185 0.000 2.393 151 Y HA 0.286 4.833 4.550 -0.004 0.000 0.338 151 Y C -1.100 174.985 175.900 0.308 0.000 1.029 151 Y CA -0.251 57.969 58.100 0.201 0.000 1.239 151 Y CB 0.497 38.956 38.460 -0.001 0.000 1.170 151 Y HN 0.409 nan 8.280 nan 0.000 0.515 152 F N 6.510 126.186 119.950 -0.457 0.000 2.671 152 F HA 0.345 4.870 4.527 -0.004 0.000 0.332 152 F C -1.524 174.038 175.800 -0.397 0.000 1.189 152 F CA -0.788 56.971 58.000 -0.400 0.000 0.988 152 F CB 1.083 39.889 39.000 -0.323 0.000 1.258 152 F HN 0.498 nan 8.300 nan 0.000 0.471 153 E N 8.237 128.058 120.200 -0.632 0.000 2.114 153 E HA 0.502 4.849 4.350 -0.004 0.000 0.266 153 E C -2.415 173.856 176.600 -0.548 0.000 0.896 153 E CA -2.688 53.382 56.400 -0.550 0.000 0.750 153 E CB 1.745 31.166 29.700 -0.464 0.000 1.121 153 E HN 0.297 nan 8.360 nan 0.000 0.413 154 P HA -0.073 nan 4.420 nan 0.000 0.221 154 P C -0.136 177.057 177.300 -0.179 0.000 1.145 154 P CA 1.063 64.030 63.100 -0.222 0.000 0.795 154 P CB 0.347 32.031 31.700 -0.027 0.000 0.775 155 D N -2.636 117.613 120.400 -0.252 0.000 2.339 155 D HA 0.025 4.663 4.640 -0.004 0.000 0.217 155 D C 0.209 176.364 176.300 -0.242 0.000 1.050 155 D CA 0.007 53.896 54.000 -0.185 0.000 0.856 155 D CB -0.333 40.410 40.800 -0.096 0.000 0.922 155 D HN 0.091 nan 8.370 nan 0.000 0.518 156 c N 0.191 118.544 118.600 -0.412 0.000 2.700 156 c HA 0.458 5.025 4.570 -0.004 0.000 0.397 156 c C 0.729 174.721 174.090 -0.164 0.000 1.301 156 c CA -0.145 55.990 56.329 -0.323 0.000 2.219 156 c CB 0.279 42.408 42.510 -0.634 0.000 2.699 156 c HN 0.252 nan 8.230 nan 0.000 0.669 157 S N 0.256 115.903 115.700 -0.088 0.000 2.599 157 S HA 0.583 5.050 4.470 -0.004 0.000 0.287 157 S C 0.203 174.759 174.600 -0.073 0.000 1.105 157 S CA -0.006 58.160 58.200 -0.058 0.000 0.899 157 S CB 1.666 64.857 63.200 -0.015 0.000 1.100 157 S HN 0.980 nan 8.310 nan 0.000 0.482 158 S N 1.064 116.735 115.700 -0.048 0.000 2.602 158 S HA 0.394 4.862 4.470 -0.004 0.000 0.240 158 S C 0.197 174.775 174.600 -0.036 0.000 0.992 158 S CA -0.445 57.729 58.200 -0.043 0.000 0.971 158 S CB -0.274 62.914 63.200 -0.019 0.000 0.855 158 S HN 0.764 nan 8.310 nan 0.000 0.481 159 E N 1.087 121.266 120.200 -0.035 0.000 2.606 159 E HA 0.084 4.432 4.350 -0.004 0.000 0.224 159 E C -0.621 175.956 176.600 -0.039 0.000 0.930 159 E CA 0.364 56.745 56.400 -0.032 0.000 1.125 159 E CB 0.367 30.054 29.700 -0.021 0.000 1.123 159 E HN 0.716 nan 8.360 nan 0.000 0.522 160 D N 0.117 120.490 120.400 -0.044 0.000 2.804 160 D HA 0.150 4.788 4.640 -0.004 0.000 0.308 160 D C -0.163 176.099 176.300 -0.063 0.000 1.371 160 D CA -0.500 53.470 54.000 -0.050 0.000 0.823 160 D CB -0.095 40.678 40.800 -0.045 0.000 1.126 160 D HN -0.163 nan 8.370 nan 0.000 0.467 161 M N 1.769 121.327 119.600 -0.070 0.000 2.255 161 M HA 0.095 4.572 4.480 -0.004 0.000 0.356 161 M C 0.492 176.749 176.300 -0.072 0.000 1.338 161 M CA 0.563 55.813 55.300 -0.083 0.000 0.962 161 M CB 0.571 33.116 32.600 -0.091 0.000 1.877 161 M HN 0.175 nan 8.290 nan 0.000 0.463 162 D N -0.617 119.742 120.400 -0.067 0.000 2.520 162 D HA 0.089 4.727 4.640 -0.004 0.000 0.223 162 D C -0.461 175.865 176.300 0.042 0.000 1.186 162 D CA -0.034 53.946 54.000 -0.032 0.000 0.821 162 D CB 0.042 40.811 40.800 -0.052 0.000 1.072 162 D HN 0.574 nan 8.370 nan 0.000 0.518 163 H N 0.210 119.195 119.070 -0.142 0.000 2.840 163 H HA 0.619 5.173 4.556 -0.004 0.000 0.340 163 H C -0.366 174.869 175.328 -0.156 0.000 1.004 163 H CA -0.669 55.289 56.048 -0.151 0.000 1.288 163 H CB 1.658 31.256 29.762 -0.274 0.000 1.607 163 H HN 0.036 nan 8.280 nan 0.000 0.522 164 G N 3.655 112.286 108.800 -0.281 0.000 2.370 164 G HA2 0.527 4.484 3.960 -0.004 0.000 0.272 164 G HA3 0.527 4.484 3.960 -0.004 0.000 0.272 164 G C -0.436 174.136 174.900 -0.546 0.000 1.208 164 G CA 0.218 45.136 45.100 -0.305 0.000 0.856 164 G HN 0.681 nan 8.290 nan 0.000 0.500 165 V N 0.376 120.050 119.914 -0.400 0.000 3.076 165 V HA 0.849 4.967 4.120 -0.004 0.000 0.311 165 V C -1.166 174.823 176.094 -0.175 0.000 1.346 165 V CA -1.338 60.744 62.300 -0.363 0.000 1.056 165 V CB 1.675 33.260 31.823 -0.398 0.000 1.093 165 V HN 0.715 nan 8.190 nan 0.000 0.468 166 L N 0.716 121.867 121.223 -0.121 0.000 2.376 166 L HA 0.758 5.095 4.340 -0.004 0.000 0.275 166 L C -0.738 176.160 176.870 0.048 0.000 0.987 166 L CA -0.337 54.491 54.840 -0.020 0.000 0.828 166 L CB 1.756 43.816 42.059 0.003 0.000 1.249 166 L HN 0.640 nan 8.230 nan 0.000 0.409 167 V N 6.039 126.004 119.914 0.085 0.000 2.427 167 V HA 0.150 4.268 4.120 -0.004 0.000 0.268 167 V C 0.939 177.195 176.094 0.270 0.000 1.046 167 V CA 0.252 62.662 62.300 0.184 0.000 0.970 167 V CB 1.241 33.143 31.823 0.132 0.000 1.001 167 V HN 0.694 nan 8.190 nan 0.000 0.476 168 V N 2.202 122.322 119.914 0.342 0.000 3.578 168 V HA 0.807 4.925 4.120 -0.004 0.000 0.290 168 V C 0.667 176.989 176.094 0.381 0.000 1.376 168 V CA 0.788 63.324 62.300 0.393 0.000 1.083 168 V CB -0.161 31.895 31.823 0.389 0.000 0.911 168 V HN 0.998 nan 8.190 nan 0.000 0.433 169 G N -0.057 108.961 108.800 0.363 0.000 2.323 169 G HA2 0.515 4.473 3.960 -0.004 0.000 0.291 169 G HA3 0.515 4.473 3.960 -0.004 0.000 0.291 169 G C -1.572 173.527 174.900 0.331 0.000 1.278 169 G CA -0.085 45.129 45.100 0.191 0.000 0.860 169 G HN 1.137 nan 8.290 nan 0.000 0.504 170 Y N -2.436 117.879 120.300 0.025 0.000 2.677 170 Y HA 0.861 5.409 4.550 -0.003 0.000 0.334 170 Y C 0.194 175.845 175.900 -0.416 0.000 1.196 170 Y CA -0.436 57.539 58.100 -0.209 0.000 1.059 170 Y CB 1.102 39.346 38.460 -0.360 0.000 1.315 170 Y HN 1.936 nan 8.280 nan 0.000 0.455 171 G N 0.508 108.922 108.800 -0.643 0.000 2.435 171 G HA2 0.574 4.532 3.960 -0.004 0.000 0.296 171 G HA3 0.574 4.532 3.960 -0.004 0.000 0.296 171 G C -2.071 172.438 174.900 -0.652 0.000 1.240 171 G CA -0.343 44.384 45.100 -0.621 0.000 0.872 171 G HN 1.295 nan 8.290 nan 0.000 0.480 172 F N -1.237 118.460 119.950 -0.423 0.000 2.668 172 F HA 0.827 5.352 4.527 -0.004 0.000 0.309 172 F C -0.853 175.023 175.800 0.127 0.000 1.117 172 F CA -1.356 56.562 58.000 -0.138 0.000 0.951 172 F CB 1.243 40.175 39.000 -0.112 0.000 1.323 172 F HN 0.487 nan 8.300 nan 0.000 0.451 173 E N 1.159 121.561 120.200 0.337 0.000 2.214 173 E HA 0.532 4.880 4.350 -0.004 0.000 0.274 173 E C -0.655 176.079 176.600 0.224 0.000 0.977 173 E CA -1.000 55.520 56.400 0.199 0.000 0.827 173 E CB 1.875 31.672 29.700 0.162 0.000 1.130 173 E HN 0.651 nan 8.360 nan 0.000 0.394 181 K N 0.788 121.230 120.400 0.069 0.000 2.130 181 K HA 0.487 4.805 4.320 -0.004 0.000 0.268 181 K C -1.061 175.551 176.600 0.020 0.000 0.983 181 K CA -0.615 55.670 56.287 -0.002 0.000 0.893 181 K CB 1.234 33.658 32.500 -0.126 0.000 1.066 181 K HN 0.268 nan 8.250 nan 0.000 0.450 182 Y N -1.644 118.627 120.300 -0.048 0.000 2.615 182 Y HA 0.527 5.075 4.550 -0.004 0.000 0.341 182 Y C -1.629 174.211 175.900 -0.101 0.000 1.089 182 Y CA -1.669 56.412 58.100 -0.032 0.000 1.049 182 Y CB 0.677 39.197 38.460 0.100 0.000 1.296 182 Y HN 0.491 nan 8.280 nan 0.000 0.470 183 W N 2.764 124.309 121.300 0.408 0.000 2.390 183 W HA 0.585 5.244 4.660 -0.002 0.000 0.312 183 W C -0.748 176.048 176.519 0.462 0.000 1.123 183 W CA -0.786 56.771 57.345 0.353 0.000 1.202 183 W CB 1.631 31.246 29.460 0.259 0.000 1.251 183 W HN 0.443 nan 8.180 nan 0.000 0.511 184 L N 4.980 126.595 121.223 0.654 0.000 2.283 184 L HA 0.402 4.740 4.340 -0.004 0.000 0.287 184 L C -0.684 176.470 176.870 0.472 0.000 1.073 184 L CA -0.409 54.752 54.840 0.536 0.000 0.822 184 L CB 0.169 42.482 42.059 0.422 0.000 1.186 184 L HN 0.162 nan 8.230 nan 0.000 0.436 185 V N 5.454 125.617 119.914 0.416 0.000 2.448 185 V HA 0.280 4.398 4.120 -0.004 0.000 0.295 185 V C 0.103 176.231 176.094 0.057 0.000 1.025 185 V CA -0.866 61.583 62.300 0.249 0.000 0.859 185 V CB 1.898 33.830 31.823 0.182 0.000 0.988 185 V HN 0.595 nan 8.190 nan 0.000 0.431 186 K N 4.046 124.341 120.400 -0.175 0.000 2.276 186 K HA 0.288 4.606 4.320 -0.004 0.000 0.285 186 K C -0.232 176.126 176.600 -0.403 0.000 1.062 186 K CA -0.307 55.567 56.287 -0.689 0.000 0.918 186 K CB 0.524 32.736 32.500 -0.480 0.000 1.055 186 K HN 0.705 nan 8.250 nan 0.000 0.477 187 N N 0.860 119.318 118.700 -0.403 0.000 2.476 187 N HA 0.171 4.909 4.740 -0.004 0.000 0.276 187 N C -0.671 174.615 175.510 -0.373 0.000 1.204 187 N CA -0.495 52.290 53.050 -0.441 0.000 0.974 187 N CB 1.461 39.573 38.487 -0.626 0.000 1.204 187 N HN 0.506 nan 8.380 nan 0.000 0.543 188 S N 0.025 115.475 115.700 -0.417 0.000 2.525 188 S HA 0.275 4.743 4.470 -0.004 0.000 0.242 188 S C -0.504 174.031 174.600 -0.109 0.000 1.164 188 S CA -0.676 57.316 58.200 -0.346 0.000 1.154 188 S CB -0.562 62.303 63.200 -0.558 0.000 0.875 188 S HN 0.534 nan 8.310 nan 0.000 0.482 189 W N 2.072 123.184 121.300 -0.312 0.000 2.926 189 W HA 0.606 5.264 4.660 -0.004 0.000 0.419 189 W C 1.117 177.573 176.519 -0.106 0.000 0.993 189 W CA -0.572 56.610 57.345 -0.271 0.000 2.025 189 W CB -0.359 28.839 29.460 -0.437 0.000 1.152 189 W HN 0.763 nan 8.180 nan 0.000 0.659 190 G N 1.677 110.539 108.800 0.103 0.000 2.795 190 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.664 190 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.664 190 G C 0.686 175.695 174.900 0.182 0.000 1.381 190 G CA -0.059 45.106 45.100 0.107 0.000 0.853 190 G HN 0.367 nan 8.290 nan 0.000 0.545 191 E N -0.623 119.668 120.200 0.152 0.000 2.489 191 E HA 0.144 4.492 4.350 -0.004 0.000 0.193 191 E C 1.207 177.906 176.600 0.164 0.000 1.057 191 E CA 0.906 57.407 56.400 0.169 0.000 0.866 191 E CB 0.177 29.953 29.700 0.128 0.000 0.916 191 E HN 0.419 nan 8.360 nan 0.000 0.500 192 E N 0.245 120.549 120.200 0.174 0.000 2.442 192 E HA 0.000 4.348 4.350 -0.004 0.000 0.195 192 E C -0.400 176.314 176.600 0.190 0.000 1.030 192 E CA 0.147 56.631 56.400 0.141 0.000 0.869 192 E CB -0.049 29.718 29.700 0.111 0.000 0.857 192 E HN 0.368 nan 8.360 nan 0.000 0.505 193 W N 1.684 123.040 121.300 0.094 0.000 2.376 193 W HA 0.414 5.072 4.660 -0.003 0.000 0.322 193 W C 1.132 177.712 176.519 0.100 0.000 1.160 193 W CA 0.890 58.309 57.345 0.123 0.000 1.218 193 W CB 0.646 30.244 29.460 0.231 0.000 1.205 193 W HN 0.275 nan 8.180 nan 0.000 0.559 194 G N 4.242 112.472 108.800 -0.951 0.000 2.574 194 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.282 194 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.282 194 G C -0.290 174.409 174.900 -0.334 0.000 1.257 194 G CA 0.496 45.075 45.100 -0.870 0.000 0.956 194 G HN 0.706 nan 8.290 nan 0.000 0.560 195 M N 1.934 121.471 119.600 -0.107 0.000 2.664 195 M HA 0.448 4.926 4.480 -0.004 0.000 0.332 195 M C 1.292 177.665 176.300 0.122 0.000 1.354 195 M CA 0.886 56.176 55.300 -0.017 0.000 1.399 195 M CB 0.496 33.100 32.600 0.007 0.000 1.224 195 M HN 2.061 nan 8.290 nan 0.000 0.479 196 G N 1.476 110.335 108.800 0.099 0.000 2.283 196 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.280 196 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.280 196 G C 0.788 175.877 174.900 0.315 0.000 1.029 196 G CA 0.547 45.752 45.100 0.174 0.000 0.840 196 G HN 1.240 nan 8.290 nan 0.000 0.505 197 G N -2.966 106.032 108.800 0.329 0.000 2.176 197 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.232 197 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.232 197 G C 0.201 175.298 174.900 0.328 0.000 0.986 197 G CA 0.654 45.985 45.100 0.385 0.000 0.643 197 G HN 1.214 nan 8.290 nan 0.000 0.522 198 Y N -0.984 119.470 120.300 0.257 0.000 2.487 198 Y HA 0.725 5.273 4.550 -0.004 0.000 0.337 198 Y C 0.345 176.381 175.900 0.225 0.000 1.076 198 Y CA -0.712 57.529 58.100 0.234 0.000 1.115 198 Y CB 2.272 40.815 38.460 0.138 0.000 1.235 198 Y HN 0.345 nan 8.280 nan 0.000 0.468 199 V N 3.008 123.117 119.914 0.325 0.000 2.789 199 V HA 0.502 4.620 4.120 -0.004 0.000 0.311 199 V C -1.383 174.796 176.094 0.140 0.000 1.073 199 V CA -1.112 61.233 62.300 0.075 0.000 0.921 199 V CB 1.850 33.553 31.823 -0.199 0.000 1.009 199 V HN 0.723 nan 8.190 nan 0.000 0.426 200 K N 6.693 127.143 120.400 0.084 0.000 2.268 200 K HA 0.530 4.848 4.320 -0.004 0.000 0.276 200 K C -0.767 175.975 176.600 0.237 0.000 1.080 200 K CA -0.186 56.158 56.287 0.094 0.000 0.910 200 K CB 1.378 33.698 32.500 -0.300 0.000 1.163 200 K HN 0.645 nan 8.250 nan 0.000 0.465 201 M N 1.871 121.714 119.600 0.405 0.000 2.404 201 M HA 0.287 4.765 4.480 -0.004 0.000 0.338 201 M C -0.146 176.464 176.300 0.517 0.000 1.150 201 M CA -0.588 54.998 55.300 0.478 0.000 1.016 201 M CB 1.834 34.733 32.600 0.499 0.000 1.672 201 M HN 0.674 nan 8.290 nan 0.000 0.448 202 A N 3.625 126.713 122.820 0.448 0.000 2.592 202 A HA -0.029 4.288 4.320 -0.004 0.000 0.250 202 A C -0.179 177.621 177.584 0.359 0.000 1.017 202 A CA 0.796 53.032 52.037 0.331 0.000 0.794 202 A CB -0.242 18.922 19.000 0.273 0.000 0.917 202 A HN 0.782 nan 8.150 nan 0.000 0.515 203 K N 2.303 122.780 120.400 0.128 0.000 2.203 203 K HA 0.384 4.701 4.320 -0.004 0.000 0.251 203 K C -0.646 175.946 176.600 -0.012 0.000 0.944 203 K CA -0.504 55.737 56.287 -0.076 0.000 0.829 203 K CB 0.779 32.809 32.500 -0.782 0.000 1.125 203 K HN 0.667 nan 8.250 nan 0.000 0.430 204 D N 2.312 122.761 120.400 0.083 0.000 2.723 204 D HA -0.153 4.485 4.640 -0.004 0.000 0.236 204 D C -0.720 175.621 176.300 0.069 0.000 1.138 204 D CA 0.647 54.680 54.000 0.056 0.000 0.676 204 D CB -0.274 40.492 40.800 -0.057 0.000 1.069 204 D HN 0.539 nan 8.370 nan 0.000 0.430 205 R N 0.282 120.873 120.500 0.151 0.000 2.881 205 R HA 0.224 4.562 4.340 -0.004 0.000 0.331 205 R C 0.430 176.866 176.300 0.226 0.000 1.207 205 R CA -0.549 55.645 56.100 0.157 0.000 1.265 205 R CB 0.161 30.574 30.300 0.188 0.000 1.351 205 R HN 0.229 nan 8.270 nan 0.000 0.613 206 R N 0.858 121.460 120.500 0.169 0.000 3.332 206 R HA -0.223 4.115 4.340 -0.004 0.000 0.263 206 R C -0.276 176.130 176.300 0.175 0.000 1.053 206 R CA 0.638 56.830 56.100 0.154 0.000 0.705 206 R CB -1.877 28.508 30.300 0.142 0.000 1.166 206 R HN 0.537 nan 8.270 nan 0.000 0.427 207 N N 0.435 119.257 118.700 0.203 0.000 2.725 207 N HA -0.230 4.508 4.740 -0.004 0.000 0.251 207 N C -0.358 175.268 175.510 0.193 0.000 1.031 207 N CA 1.380 54.542 53.050 0.186 0.000 0.720 207 N CB -0.743 37.805 38.487 0.102 0.000 0.930 207 N HN 0.584 nan 8.380 nan 0.000 0.543 208 H N 0.479 119.651 119.070 0.170 0.000 3.167 208 H HA 0.074 4.628 4.556 -0.003 0.000 0.306 208 H C 1.178 176.557 175.328 0.086 0.000 0.965 208 H CA 1.552 57.680 56.048 0.132 0.000 1.408 208 H CB 0.008 29.903 29.762 0.222 0.000 1.406 208 H HN 0.473 nan 8.280 nan 0.000 0.576 209 c N 2.939 121.324 118.600 -0.358 0.000 4.265 209 c HA -0.180 4.388 4.570 -0.004 0.000 0.287 209 c C 1.772 175.792 174.090 -0.116 0.000 1.451 209 c CA 1.142 57.317 56.329 -0.257 0.000 1.966 209 c CB -2.402 39.977 42.510 -0.219 0.000 1.302 209 c HN 1.455 nan 8.230 nan 0.000 0.794 210 G N -0.089 108.672 108.800 -0.064 0.000 2.179 210 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.257 210 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.257 210 G C 0.458 175.313 174.900 -0.076 0.000 1.010 210 G CA 0.509 45.578 45.100 -0.052 0.000 0.736 210 G HN 0.887 nan 8.290 nan 0.000 0.513 211 I N -0.553 119.966 120.570 -0.084 0.000 2.479 211 I HA -0.168 4.000 4.170 -0.004 0.000 0.258 211 I C 2.632 178.599 176.117 -0.249 0.000 1.165 211 I CA 1.771 62.961 61.300 -0.184 0.000 1.422 211 I CB -0.339 37.504 38.000 -0.262 0.000 1.087 211 I HN 0.412 nan 8.210 nan 0.000 0.441 212 A N -0.601 122.116 122.820 -0.172 0.000 2.390 212 A HA 0.155 4.473 4.320 -0.004 0.000 0.232 212 A C 2.192 179.730 177.584 -0.078 0.000 1.233 212 A CA 0.121 52.066 52.037 -0.152 0.000 0.907 212 A CB -0.071 18.869 19.000 -0.099 0.000 0.967 212 A HN 0.254 nan 8.150 nan 0.000 0.512 213 S N 0.071 115.731 115.700 -0.066 0.000 2.453 213 S HA 0.188 4.656 4.470 -0.004 0.000 0.231 213 S C 1.110 175.681 174.600 -0.049 0.000 1.005 213 S CA 1.003 59.175 58.200 -0.046 0.000 0.949 213 S CB 0.046 63.220 63.200 -0.043 0.000 0.774 213 S HN 0.839 nan 8.310 nan 0.000 0.510 214 A N 0.805 123.586 122.820 -0.066 0.000 3.308 214 A HA 0.744 5.062 4.320 -0.004 0.000 0.275 214 A C -0.094 177.458 177.584 -0.054 0.000 0.950 214 A CA -0.451 51.548 52.037 -0.063 0.000 0.987 214 A CB 0.129 19.077 19.000 -0.087 0.000 1.146 214 A HN 0.307 nan 8.150 nan 0.000 0.488 215 A N 0.973 123.777 122.820 -0.028 0.000 2.301 215 A HA 0.891 5.209 4.320 -0.004 0.000 0.312 215 A C 0.351 177.982 177.584 0.079 0.000 1.182 215 A CA 0.280 52.321 52.037 0.007 0.000 0.826 215 A CB 0.557 19.547 19.000 -0.016 0.000 1.134 215 A HN 1.805 nan 8.150 nan 0.000 0.501 216 S N 0.446 116.234 115.700 0.146 0.000 2.611 216 S HA 0.802 5.269 4.470 -0.004 0.000 0.268 216 S C -1.053 173.742 174.600 0.326 0.000 1.156 216 S CA -0.516 57.806 58.200 0.204 0.000 0.817 216 S CB 0.876 64.180 63.200 0.174 0.000 1.122 216 S HN 1.866 nan 8.310 nan 0.000 0.466 217 Y N -1.995 118.339 120.300 0.056 0.000 2.581 217 Y HA 0.869 5.419 4.550 -0.001 0.000 0.337 217 Y C -3.396 172.177 175.900 -0.544 0.000 1.108 217 Y CA -2.426 55.560 58.100 -0.188 0.000 1.033 217 Y CB 1.090 39.494 38.460 -0.092 0.000 1.318 217 Y HN 0.595 nan 8.280 nan 0.000 0.459 218 P HA 0.183 nan 4.420 nan 0.000 0.284 218 P C -0.532 176.650 177.300 -0.196 0.000 1.253 218 P CA -0.165 62.493 63.100 -0.736 0.000 0.800 218 P CB 1.661 32.866 31.700 -0.825 0.000 0.961 219 T N 0.135 114.596 114.554 -0.154 0.000 2.817 219 T HA 0.503 4.851 4.350 -0.004 0.000 0.293 219 T C 0.570 175.254 174.700 -0.028 0.000 0.964 219 T CA -0.484 61.588 62.100 -0.046 0.000 1.085 219 T CB 0.440 69.260 68.868 -0.080 0.000 0.921 219 T HN 0.381 nan 8.240 nan 0.000 0.502 220 V N 0.000 119.914 119.914 -0.001 0.000 2.409 220 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 220 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556