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 3c4p_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQMKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 G N -1.502 107.302 108.800 0.007 0.000 2.828 2 G HA2 0.315 4.276 3.960 0.001 0.000 0.463 2 G HA3 0.315 4.276 3.960 0.001 0.000 0.463 2 G C 0.392 175.299 174.900 0.011 0.000 1.394 2 G CA 0.177 45.284 45.100 0.011 0.000 0.862 2 G HN 2.168 nan 8.290 nan 0.000 0.540 3 V N -1.793 118.131 119.914 0.018 0.000 3.596 3 V HA 0.806 4.926 4.120 0.001 0.000 0.288 3 V C 1.372 177.482 176.094 0.027 0.000 1.021 3 V CA 0.220 62.526 62.300 0.010 0.000 1.020 3 V CB 1.054 32.886 31.823 0.015 0.000 1.243 3 V HN 1.642 nan 8.190 nan 0.000 0.433 4 M N 2.874 122.484 119.600 0.016 0.000 2.249 4 M HA 0.426 4.906 4.480 0.001 0.000 0.340 4 M C 0.074 176.419 176.300 0.074 0.000 1.166 4 M CA 1.090 56.418 55.300 0.047 0.000 1.115 4 M CB -0.132 32.481 32.600 0.022 0.000 1.606 4 M HN 1.302 nan 8.290 nan 0.000 0.448 5 T N 1.113 115.727 114.554 0.101 0.000 2.865 5 T HA 0.665 5.016 4.350 0.001 0.000 0.294 5 T C 0.820 175.599 174.700 0.132 0.000 1.119 5 T CA -0.569 61.594 62.100 0.107 0.000 1.007 5 T CB 1.137 70.055 68.868 0.085 0.000 1.225 5 T HN 0.652 nan 8.240 nan 0.000 0.515 6 G N 0.192 109.056 108.800 0.107 0.000 2.442 6 G HA2 0.010 3.971 3.960 0.001 0.000 0.219 6 G HA3 0.010 3.971 3.960 0.001 0.000 0.219 6 G C 1.639 176.644 174.900 0.175 0.000 1.141 6 G CA 0.994 46.171 45.100 0.128 0.000 0.763 6 G HN 1.182 nan 8.290 nan 0.000 0.554 7 A N 0.770 123.661 122.820 0.117 0.000 1.902 7 A HA 0.009 4.330 4.320 0.001 0.000 0.217 7 A C 2.316 179.962 177.584 0.103 0.000 1.181 7 A CA 1.949 54.043 52.037 0.095 0.000 0.623 7 A CB -0.326 18.710 19.000 0.059 0.000 0.818 7 A HN 0.386 nan 8.150 nan 0.000 0.443 8 K N -1.618 118.852 120.400 0.117 0.000 2.097 8 K HA -0.068 4.252 4.320 0.001 0.000 0.205 8 K C 1.758 178.447 176.600 0.148 0.000 1.050 8 K CA 1.400 57.749 56.287 0.103 0.000 0.938 8 K CB -0.318 32.244 32.500 0.103 0.000 0.718 8 K HN 0.487 nan 8.250 nan 0.000 0.442 9 F N 2.099 122.105 119.950 0.094 0.000 2.126 9 F HA -0.234 4.293 4.527 0.001 0.000 0.299 9 F C 2.076 177.931 175.800 0.093 0.000 1.096 9 F CA 1.612 59.705 58.000 0.155 0.000 1.255 9 F CB -0.377 38.699 39.000 0.126 0.000 0.997 9 F HN -0.089 nan 8.300 nan 0.000 0.479 10 T N -0.289 114.354 114.554 0.149 0.000 2.821 10 T HA -0.219 4.132 4.350 0.001 0.000 0.267 10 T C 1.892 176.560 174.700 -0.055 0.000 1.046 10 T CA 1.440 63.563 62.100 0.039 0.000 1.139 10 T CB -0.318 68.621 68.868 0.118 0.000 0.871 10 T HN 0.421 nan 8.240 nan 0.000 0.454 11 Q N 0.081 119.859 119.800 -0.037 0.000 2.224 11 Q HA 0.034 4.374 4.340 0.001 0.000 0.203 11 Q C 0.362 176.283 176.000 -0.133 0.000 0.970 11 Q CA 0.566 56.333 55.803 -0.061 0.000 0.865 11 Q CB -0.130 28.588 28.738 -0.032 0.000 0.922 11 Q HN 0.485 nan 8.270 nan 0.000 0.445 12 I N 1.903 122.342 120.570 -0.217 0.000 2.588 12 I HA -0.011 4.160 4.170 0.001 0.000 0.283 12 I C -0.017 175.873 176.117 -0.378 0.000 1.119 12 I CA 0.413 61.497 61.300 -0.359 0.000 1.419 12 I CB 0.943 38.573 38.000 -0.617 0.000 1.394 12 I HN 0.195 nan 8.210 nan 0.000 0.562 13 Q N 4.779 124.385 119.800 -0.325 0.000 2.413 13 Q HA 0.456 4.797 4.340 0.001 0.000 0.276 13 Q C -1.083 174.758 176.000 -0.265 0.000 1.099 13 Q CA -0.991 54.669 55.803 -0.240 0.000 0.814 13 Q CB 2.487 31.178 28.738 -0.079 0.000 1.379 13 Q HN 0.344 nan 8.270 nan 0.000 0.436 14 F N 0.546 120.432 119.950 -0.107 0.000 2.629 14 F HA 0.107 4.635 4.527 0.001 0.000 0.369 14 F C 1.614 177.337 175.800 -0.128 0.000 1.125 14 F CA 2.104 60.022 58.000 -0.137 0.000 1.330 14 F CB 0.321 39.292 39.000 -0.048 0.000 1.071 14 F HN 0.918 nan 8.300 nan 0.000 0.595 15 G N 2.389 111.137 108.800 -0.086 0.000 2.195 15 G HA2 -0.288 3.672 3.960 0.001 0.000 0.246 15 G HA3 -0.288 3.672 3.960 0.001 0.000 0.246 15 G C 0.194 175.099 174.900 0.009 0.000 0.984 15 G CA -0.230 44.874 45.100 0.006 0.000 0.633 15 G HN 0.490 nan 8.290 nan 0.000 0.525 16 M N 1.978 121.550 119.600 -0.046 0.000 2.228 16 M HA 0.433 4.914 4.480 0.001 0.000 0.326 16 M C 1.474 177.830 176.300 0.094 0.000 1.122 16 M CA 0.524 55.814 55.300 -0.016 0.000 1.161 16 M CB 0.766 33.306 32.600 -0.099 0.000 1.437 16 M HN 0.427 nan 8.290 nan 0.000 0.465 17 T N -1.094 113.513 114.554 0.090 0.000 2.816 17 T HA 0.327 4.677 4.350 0.001 0.000 0.282 17 T C 1.016 175.794 174.700 0.130 0.000 0.993 17 T CA -0.677 61.492 62.100 0.116 0.000 0.994 17 T CB 0.988 69.870 68.868 0.022 0.000 1.025 17 T HN 0.664 nan 8.240 nan 0.000 0.529 18 R N 0.052 120.497 120.500 -0.091 0.000 2.096 18 R HA -0.171 4.170 4.340 0.001 0.000 0.240 18 R C 2.585 178.834 176.300 -0.084 0.000 1.139 18 R CA 1.843 57.794 56.100 -0.248 0.000 0.952 18 R CB -0.486 29.495 30.300 -0.531 0.000 0.854 18 R HN 0.674 nan 8.270 nan 0.000 0.436 19 Q N 0.993 120.747 119.800 -0.076 0.000 2.124 19 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 19 Q C 1.912 177.889 176.000 -0.039 0.000 0.977 19 Q CA 1.688 57.461 55.803 -0.050 0.000 0.850 19 Q CB 0.003 28.715 28.738 -0.043 0.000 0.901 19 Q HN 0.359 nan 8.270 nan 0.000 0.429 20 Q N -1.127 118.653 119.800 -0.033 0.000 2.084 20 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 20 Q C 2.073 178.024 176.000 -0.081 0.000 0.978 20 Q CA 1.650 57.424 55.803 -0.047 0.000 0.844 20 Q CB -0.001 28.711 28.738 -0.043 0.000 0.898 20 Q HN 0.272 nan 8.270 nan 0.000 0.426 21 V N 1.063 120.926 119.914 -0.087 0.000 2.295 21 V HA -0.272 3.848 4.120 0.001 0.000 0.246 21 V C 2.196 178.229 176.094 -0.103 0.000 1.049 21 V CA 1.593 63.785 62.300 -0.180 0.000 1.024 21 V CB -0.488 31.241 31.823 -0.157 0.000 0.648 21 V HN 0.358 nan 8.190 nan 0.000 0.447 22 L N -0.223 120.976 121.223 -0.039 0.000 2.083 22 L HA -0.201 4.140 4.340 0.001 0.000 0.209 22 L C 2.335 179.191 176.870 -0.025 0.000 1.083 22 L CA 1.539 56.368 54.840 -0.017 0.000 0.752 22 L CB -0.757 41.293 42.059 -0.015 0.000 0.899 22 L HN 0.351 nan 8.230 nan 0.000 0.433 23 D N 0.129 120.508 120.400 -0.035 0.000 2.144 23 D HA -0.125 4.515 4.640 0.001 0.000 0.200 23 D C 2.254 178.536 176.300 -0.030 0.000 0.978 23 D CA 1.267 55.249 54.000 -0.030 0.000 0.833 23 D CB 0.009 40.791 40.800 -0.031 0.000 0.961 23 D HN 0.334 nan 8.370 nan 0.000 0.470 24 I N 0.799 121.341 120.570 -0.047 0.000 2.277 24 I HA -0.139 4.032 4.170 0.001 0.000 0.243 24 I C 2.430 178.537 176.117 -0.015 0.000 1.094 24 I CA 0.787 62.062 61.300 -0.041 0.000 1.393 24 I CB -0.130 37.825 38.000 -0.075 0.000 1.078 24 I HN -0.100 nan 8.210 nan 0.000 0.417 25 A N 0.578 123.391 122.820 -0.012 0.000 1.930 25 A HA 0.210 4.530 4.320 0.001 0.000 0.217 25 A C 1.422 179.019 177.584 0.022 0.000 1.175 25 A CA 1.190 53.247 52.037 0.034 0.000 0.627 25 A CB -0.826 18.218 19.000 0.074 0.000 0.815 25 A HN 0.582 nan 8.150 nan 0.000 0.443 26 G N -2.252 106.552 108.800 0.006 0.000 3.383 26 G HA2 0.283 4.243 3.960 0.001 0.000 0.685 26 G HA3 0.283 4.243 3.960 0.001 0.000 0.685 26 G C 0.571 175.470 174.900 -0.001 0.000 1.104 26 G CA 0.169 45.270 45.100 0.001 0.000 0.957 26 G HN 1.326 nan 8.290 nan 0.000 0.461 27 A N 1.933 124.751 122.820 -0.005 0.000 2.024 27 A HA -0.004 4.317 4.320 0.001 0.000 0.220 27 A C 2.227 179.806 177.584 -0.009 0.000 1.164 27 A CA 2.123 54.158 52.037 -0.004 0.000 0.643 27 A CB -0.158 18.838 19.000 -0.007 0.000 0.806 27 A HN 1.330 nan 8.150 nan 0.000 0.451 28 E N 0.231 120.423 120.200 -0.014 0.000 2.418 28 E HA -0.142 4.209 4.350 0.001 0.000 0.197 28 E C 0.540 177.118 176.600 -0.037 0.000 1.026 28 E CA 0.932 57.319 56.400 -0.021 0.000 0.862 28 E CB -0.546 29.142 29.700 -0.020 0.000 0.799 28 E HN 0.601 nan 8.360 nan 0.000 0.518 29 N N 0.141 118.819 118.700 -0.037 0.000 2.353 29 N HA 0.049 4.789 4.740 0.001 0.000 0.185 29 N C -0.056 175.411 175.510 -0.073 0.000 1.098 29 N CA 0.231 53.242 53.050 -0.065 0.000 0.872 29 N CB 0.232 38.690 38.487 -0.048 0.000 0.970 29 N HN 0.149 nan 8.380 nan 0.000 0.467 30 c N 0.958 119.537 118.600 -0.035 0.000 2.562 30 c HA 0.591 5.162 4.570 0.001 0.000 0.332 30 c C 0.292 174.381 174.090 -0.003 0.000 1.201 30 c CA -0.915 55.403 56.329 -0.019 0.000 1.803 30 c CB 1.799 44.326 42.510 0.027 0.000 2.328 30 c HN 0.415 nan 8.230 nan 0.000 0.500 31 E N 0.013 120.219 120.200 0.011 0.000 2.433 31 E HA 0.748 5.099 4.350 0.001 0.000 0.278 31 E C -1.296 175.345 176.600 0.069 0.000 0.976 31 E CA -0.389 56.038 56.400 0.046 0.000 0.793 31 E CB 2.143 31.891 29.700 0.079 0.000 1.311 31 E HN 0.565 nan 8.360 nan 0.000 0.460 32 T N -0.341 114.271 114.554 0.096 0.000 2.787 32 T HA 0.650 5.001 4.350 0.001 0.000 0.297 32 T C 0.079 174.855 174.700 0.126 0.000 1.221 32 T CA 0.607 62.781 62.100 0.123 0.000 1.006 32 T CB 1.020 69.935 68.868 0.077 0.000 1.328 32 T HN 1.406 nan 8.240 nan 0.000 0.509 33 G N 0.352 109.226 108.800 0.122 0.000 2.697 33 G HA2 0.299 4.260 3.960 0.001 0.000 0.240 33 G HA3 0.299 4.260 3.960 0.001 0.000 0.240 33 G C 1.010 175.966 174.900 0.092 0.000 1.346 33 G CA 0.480 45.631 45.100 0.085 0.000 0.887 33 G HN 2.354 nan 8.290 nan 0.000 0.569 34 G N -1.438 107.385 108.800 0.039 0.000 2.651 34 G HA2 -0.117 3.844 3.960 0.001 0.000 0.315 34 G HA3 -0.117 3.844 3.960 0.001 0.000 0.315 34 G C 1.660 176.520 174.900 -0.067 0.000 1.258 34 G CA 2.000 47.101 45.100 0.001 0.000 1.002 34 G HN 2.195 nan 8.290 nan 0.000 0.551 35 S N 0.173 115.774 115.700 -0.165 0.000 2.469 35 S HA 0.084 4.554 4.470 0.001 0.000 0.238 35 S C 1.628 175.885 174.600 -0.572 0.000 0.998 35 S CA 1.972 59.917 58.200 -0.425 0.000 0.957 35 S CB -0.202 62.599 63.200 -0.665 0.000 0.764 35 S HN 0.431 nan 8.310 nan 0.000 0.514 36 F N 1.084 120.989 119.950 -0.074 0.000 2.653 36 F HA 0.348 4.875 4.527 0.001 0.000 0.304 36 F C 1.769 177.559 175.800 -0.016 0.000 1.092 36 F CA 0.004 57.966 58.000 -0.063 0.000 1.279 36 F CB -0.190 38.780 39.000 -0.051 0.000 1.044 36 F HN 0.288 nan 8.300 nan 0.000 0.564 37 G N 1.958 110.811 108.800 0.088 0.000 2.574 37 G HA2 -0.434 3.527 3.960 0.001 0.000 0.286 37 G HA3 -0.434 3.527 3.960 0.001 0.000 0.286 37 G C 0.298 175.263 174.900 0.108 0.000 1.212 37 G CA 0.652 45.794 45.100 0.070 0.000 0.979 37 G HN 0.453 nan 8.290 nan 0.000 0.557 38 D N 0.106 120.571 120.400 0.108 0.000 2.358 38 D HA 0.456 5.096 4.640 0.001 0.000 0.224 38 D C 1.067 177.484 176.300 0.195 0.000 1.123 38 D CA 0.625 54.691 54.000 0.110 0.000 0.833 38 D CB 0.311 41.154 40.800 0.072 0.000 0.946 38 D HN 0.453 nan 8.370 nan 0.000 0.505 39 S N -0.157 115.689 115.700 0.244 0.000 2.632 39 S HA 0.418 4.889 4.470 0.001 0.000 0.267 39 S C 0.346 175.128 174.600 0.303 0.000 1.276 39 S CA -0.586 57.816 58.200 0.337 0.000 0.998 39 S CB 0.879 64.227 63.200 0.247 0.000 0.953 39 S HN 0.195 nan 8.310 nan 0.000 0.547 40 I N 1.608 122.410 120.570 0.386 0.000 2.378 40 I HA 0.283 4.453 4.170 0.001 0.000 0.291 40 I C -0.526 175.683 176.117 0.154 0.000 0.992 40 I CA -0.387 61.082 61.300 0.282 0.000 1.154 40 I CB 1.237 39.478 38.000 0.401 0.000 1.315 40 I HN 0.622 nan 8.210 nan 0.000 0.448 41 H N 5.530 124.487 119.070 -0.188 0.000 2.539 41 H HA 0.523 5.080 4.556 0.001 0.000 0.332 41 H C -1.436 173.756 175.328 -0.226 0.000 1.031 41 H CA -0.356 55.434 56.048 -0.430 0.000 1.206 41 H CB 1.224 30.192 29.762 -1.323 0.000 1.446 41 H HN 0.606 nan 8.280 nan 0.000 0.496 42 c N 6.016 124.339 118.600 -0.460 0.000 2.369 42 c HA 0.483 5.053 4.570 0.001 0.000 0.322 42 c C 0.055 173.945 174.090 -0.333 0.000 1.258 42 c CA -0.898 55.279 56.329 -0.253 0.000 1.487 42 c CB 0.576 43.089 42.510 0.004 0.000 2.165 42 c HN 0.847 nan 8.230 nan 0.000 0.483 43 R N 1.490 121.815 120.500 -0.291 0.000 2.340 43 R HA 0.508 4.848 4.340 0.001 0.000 0.300 43 R C 0.829 177.022 176.300 -0.179 0.000 1.069 43 R CA 0.053 55.975 56.100 -0.296 0.000 0.984 43 R CB 1.077 31.080 30.300 -0.496 0.000 1.003 43 R HN 0.952 nan 8.270 nan 0.000 0.459 44 G N 1.350 110.065 108.800 -0.141 0.000 2.630 44 G HA2 0.070 4.030 3.960 0.001 0.000 0.223 44 G HA3 0.070 4.030 3.960 0.001 0.000 0.223 44 G C -0.317 174.552 174.900 -0.051 0.000 1.434 44 G CA -0.525 44.523 45.100 -0.088 0.000 1.057 44 G HN 0.753 nan 8.290 nan 0.000 0.570 45 H N -0.416 118.670 119.070 0.027 0.000 2.757 45 H HA 0.450 5.006 4.556 0.001 0.000 0.370 45 H C 0.482 175.860 175.328 0.084 0.000 1.172 45 H CA -0.181 55.894 56.048 0.045 0.000 1.426 45 H CB 0.046 29.805 29.762 -0.006 0.000 1.438 45 H HN 0.497 nan 8.280 nan 0.000 0.612 46 A N 1.298 124.199 122.820 0.134 0.000 2.540 46 A HA 0.475 4.795 4.320 0.001 0.000 0.239 46 A C 0.166 177.663 177.584 -0.146 0.000 1.061 46 A CA 0.322 52.282 52.037 -0.128 0.000 0.758 46 A CB -0.554 18.365 19.000 -0.134 0.000 0.991 46 A HN 1.060 nan 8.150 nan 0.000 0.502 47 A N 2.319 124.959 122.820 -0.300 0.000 2.437 47 A HA 0.746 5.066 4.320 0.001 0.000 0.293 47 A C 0.770 178.156 177.584 -0.329 0.000 1.038 47 A CA 0.407 52.285 52.037 -0.265 0.000 0.708 47 A CB 0.520 19.359 19.000 -0.269 0.000 1.251 47 A HN 2.870 nan 8.150 nan 0.000 0.409 48 G N 1.746 110.315 108.800 -0.385 0.000 2.634 48 G HA2 -0.301 3.660 3.960 0.001 0.000 0.309 48 G HA3 -0.301 3.660 3.960 0.001 0.000 0.309 48 G C 0.465 175.269 174.900 -0.160 0.000 1.265 48 G CA 1.062 45.926 45.100 -0.395 0.000 0.998 48 G HN 1.059 nan 8.290 nan 0.000 0.551 49 D N -0.849 119.515 120.400 -0.061 0.000 2.358 49 D HA 0.441 5.082 4.640 0.001 0.000 0.224 49 D C 0.395 176.700 176.300 0.009 0.000 1.123 49 D CA 0.351 54.342 54.000 -0.015 0.000 0.833 49 D CB 0.053 40.884 40.800 0.052 0.000 0.946 49 D HN 0.391 nan 8.370 nan 0.000 0.505 50 Y N -0.980 119.164 120.300 -0.259 0.000 3.116 50 Y HA 0.417 4.968 4.550 0.001 0.000 0.246 50 Y C -1.478 174.054 175.900 -0.612 0.000 2.345 50 Y CA -0.873 57.066 58.100 -0.269 0.000 0.907 50 Y CB 0.694 39.157 38.460 0.004 0.000 1.811 50 Y HN -0.274 nan 8.280 nan 0.000 0.461 51 Y N 0.286 120.312 120.300 -0.456 0.000 2.544 51 Y HA 0.667 5.217 4.550 0.001 0.000 0.342 51 Y C -0.006 175.771 175.900 -0.204 0.000 1.062 51 Y CA -1.230 56.618 58.100 -0.420 0.000 1.023 51 Y CB 1.426 39.533 38.460 -0.587 0.000 1.308 51 Y HN 0.608 nan 8.280 nan 0.000 0.457 52 A N 1.997 124.652 122.820 -0.276 0.000 2.507 52 A HA 0.425 4.745 4.320 0.001 0.000 0.235 52 A C -1.105 176.412 177.584 -0.112 0.000 1.070 52 A CA 0.405 52.248 52.037 -0.324 0.000 0.768 52 A CB -0.413 18.164 19.000 -0.705 0.000 1.011 52 A HN 0.825 nan 8.150 nan 0.000 0.502 53 Y N -2.609 117.611 120.300 -0.134 0.000 2.656 53 Y HA 0.717 5.267 4.550 0.001 0.000 0.334 53 Y C -0.466 175.311 175.900 -0.206 0.000 1.179 53 Y CA -0.936 57.048 58.100 -0.193 0.000 1.050 53 Y CB 0.746 39.123 38.460 -0.140 0.000 1.308 53 Y HN 1.055 nan 8.280 nan 0.000 0.456 54 A N 0.841 123.626 122.820 -0.059 0.000 2.380 54 A HA 0.885 5.205 4.320 0.001 0.000 0.315 54 A C -1.154 176.286 177.584 -0.239 0.000 1.101 54 A CA -0.800 51.138 52.037 -0.164 0.000 0.771 54 A CB 1.514 20.433 19.000 -0.136 0.000 1.287 54 A HN 0.796 nan 8.150 nan 0.000 0.436 55 T N 1.517 115.885 114.554 -0.310 0.000 2.879 55 T HA 0.602 4.952 4.350 0.001 0.000 0.290 55 T C -1.320 173.056 174.700 -0.539 0.000 0.993 55 T CA 0.023 61.962 62.100 -0.269 0.000 0.975 55 T CB 0.414 69.338 68.868 0.094 0.000 0.981 55 T HN 0.334 nan 8.240 nan 0.000 0.439 56 F N 1.557 121.534 119.950 0.045 0.000 2.444 56 F HA 0.662 5.190 4.527 0.001 0.000 0.342 56 F C 0.909 176.593 175.800 -0.194 0.000 1.121 56 F CA -0.881 57.032 58.000 -0.145 0.000 0.997 56 F CB 1.572 40.441 39.000 -0.220 0.000 1.130 56 F HN 0.687 nan 8.300 nan 0.000 0.454 57 G N 2.166 110.884 108.800 -0.136 0.000 2.410 57 G HA2 0.672 4.633 3.960 0.001 0.000 0.330 57 G HA3 0.672 4.633 3.960 0.001 0.000 0.330 57 G C -1.608 173.091 174.900 -0.334 0.000 1.142 57 G CA -0.387 44.661 45.100 -0.087 0.000 0.902 57 G HN 0.371 nan 8.290 nan 0.000 0.491 58 F N -0.910 119.100 119.950 0.101 0.000 2.593 58 F HA 0.363 4.891 4.527 0.001 0.000 0.320 58 F C 1.804 177.667 175.800 0.105 0.000 1.060 58 F CA -0.477 57.573 58.000 0.083 0.000 0.940 58 F CB 2.215 41.249 39.000 0.057 0.000 1.268 58 F HN 0.557 nan 8.300 nan 0.000 0.475 59 T N -2.691 112.028 114.554 0.275 0.000 2.915 59 T HA 0.082 4.432 4.350 0.001 0.000 0.269 59 T C 0.560 175.378 174.700 0.197 0.000 1.071 59 T CA 1.133 63.367 62.100 0.223 0.000 1.132 59 T CB -0.318 68.670 68.868 0.200 0.000 0.878 59 T HN 0.645 nan 8.240 nan 0.000 0.479 60 S N -0.857 114.958 115.700 0.192 0.000 2.703 60 S HA 0.703 5.174 4.470 0.001 0.000 0.273 60 S C 0.726 175.388 174.600 0.104 0.000 1.178 60 S CA -0.413 57.867 58.200 0.134 0.000 0.838 60 S CB 0.923 64.183 63.200 0.101 0.000 1.178 60 S HN 0.346 nan 8.310 nan 0.000 0.494 61 A N 0.054 122.910 122.820 0.061 0.000 2.208 61 A HA 0.700 5.020 4.320 0.001 0.000 0.209 61 A C 1.225 178.801 177.584 -0.014 0.000 1.161 61 A CA 0.583 52.631 52.037 0.018 0.000 0.782 61 A CB -1.297 17.715 19.000 0.020 0.000 0.816 61 A HN 1.548 nan 8.150 nan 0.000 0.477 62 A N -0.780 122.044 122.820 0.006 0.000 2.466 62 A HA 0.499 4.819 4.320 0.001 0.000 0.238 62 A C 1.606 179.167 177.584 -0.039 0.000 1.074 62 A CA 0.300 52.334 52.037 -0.005 0.000 0.774 62 A CB 0.057 19.069 19.000 0.020 0.000 1.015 62 A HN 1.148 nan 8.150 nan 0.000 0.498 63 A N 1.064 123.859 122.820 -0.041 0.000 1.978 63 A HA -0.132 4.189 4.320 0.001 0.000 0.220 63 A C 1.428 178.982 177.584 -0.049 0.000 1.170 63 A CA 1.930 53.929 52.037 -0.063 0.000 0.636 63 A CB -0.406 18.568 19.000 -0.044 0.000 0.810 63 A HN 0.903 nan 8.150 nan 0.000 0.448 64 D N -0.327 120.067 120.400 -0.011 0.000 2.340 64 D HA 0.363 5.003 4.640 0.001 0.000 0.217 64 D C 0.611 176.942 176.300 0.052 0.000 1.081 64 D CA 0.435 54.445 54.000 0.017 0.000 0.842 64 D CB -0.552 40.264 40.800 0.026 0.000 0.934 64 D HN 0.350 nan 8.370 nan 0.000 0.511 65 A N 0.775 123.626 122.820 0.051 0.000 2.466 65 A HA 0.312 4.633 4.320 0.001 0.000 0.238 65 A C 0.458 178.180 177.584 0.230 0.000 1.074 65 A CA -0.035 52.081 52.037 0.133 0.000 0.774 65 A CB 0.507 19.592 19.000 0.142 0.000 1.015 65 A HN 0.028 nan 8.150 nan 0.000 0.498 66 K N 0.795 121.334 120.400 0.231 0.000 2.208 66 K HA 0.451 4.772 4.320 0.001 0.000 0.247 66 K C -0.662 175.960 176.600 0.038 0.000 0.953 66 K CA -0.904 55.471 56.287 0.147 0.000 0.837 66 K CB 1.594 34.094 32.500 0.000 0.000 1.131 66 K HN 0.369 nan 8.250 nan 0.000 0.431 67 V N 3.348 123.150 119.914 -0.187 0.000 2.493 67 V HA -0.081 4.040 4.120 0.001 0.000 0.292 67 V C 0.839 176.759 176.094 -0.290 0.000 1.016 67 V CA 0.576 62.572 62.300 -0.507 0.000 1.097 67 V CB -0.044 31.460 31.823 -0.532 0.000 0.947 67 V HN 0.814 nan 8.190 nan 0.000 0.479 68 D N 1.889 122.229 120.400 -0.100 0.000 2.469 68 D HA 0.137 4.777 4.640 0.001 0.000 0.213 68 D C 0.444 177.112 176.300 0.613 0.000 1.135 68 D CA 0.032 54.160 54.000 0.214 0.000 0.834 68 D CB 0.777 41.706 40.800 0.216 0.000 1.009 68 D HN 0.421 nan 8.370 nan 0.000 0.507 69 S N -0.643 115.280 115.700 0.371 0.000 2.572 69 S HA 0.537 5.007 4.470 0.001 0.000 0.274 69 S C -1.658 173.011 174.600 0.116 0.000 1.150 69 S CA -0.796 57.633 58.200 0.381 0.000 0.944 69 S CB 1.015 64.297 63.200 0.137 0.000 1.071 69 S HN 0.056 nan 8.310 nan 0.000 0.479 70 K N 2.444 122.940 120.400 0.160 0.000 2.426 70 K HA 0.688 5.008 4.320 0.001 0.000 0.254 70 K C -1.190 175.556 176.600 0.243 0.000 0.936 70 K CA -0.724 55.613 56.287 0.084 0.000 0.801 70 K CB 2.084 34.510 32.500 -0.122 0.000 1.139 70 K HN 0.485 nan 8.250 nan 0.000 0.424 71 S N 1.879 117.687 115.700 0.179 0.000 2.548 71 S HA 0.454 4.925 4.470 0.001 0.000 0.286 71 S C -1.522 173.124 174.600 0.077 0.000 1.098 71 S CA -0.896 57.419 58.200 0.191 0.000 0.930 71 S CB 1.892 65.183 63.200 0.152 0.000 1.070 71 S HN 0.618 nan 8.310 nan 0.000 0.480 72 Q N 0.643 120.410 119.800 -0.055 0.000 2.391 72 Q HA 0.714 5.054 4.340 0.001 0.000 0.279 72 Q C -1.237 174.536 176.000 -0.377 0.000 1.028 72 Q CA -0.694 54.841 55.803 -0.446 0.000 0.836 72 Q CB 1.579 29.704 28.738 -1.021 0.000 1.414 72 Q HN 0.650 nan 8.270 nan 0.000 0.397 73 M N 2.307 121.456 119.600 -0.752 0.000 2.259 73 M HA 0.469 4.949 4.480 0.001 0.000 0.304 73 M C -1.163 174.925 176.300 -0.353 0.000 1.019 73 M CA -0.160 54.832 55.300 -0.513 0.000 0.922 73 M CB 1.102 33.349 32.600 -0.589 0.000 1.600 73 M HN 0.810 nan 8.290 nan 0.000 0.433 74 K N 2.745 123.085 120.400 -0.101 0.000 3.160 74 K HA -0.179 4.142 4.320 0.001 0.000 0.280 74 K C 0.155 176.787 176.600 0.053 0.000 1.154 74 K CA 0.673 56.986 56.287 0.043 0.000 0.822 74 K CB -1.801 30.657 32.500 -0.070 0.000 1.239 74 K HN 0.765 nan 8.250 nan 0.000 0.489 75 L N -0.189 120.990 121.223 -0.072 0.000 2.513 75 L HA 0.200 4.540 4.340 0.001 0.000 0.222 75 L C 0.590 177.445 176.870 -0.025 0.000 1.096 75 L CA 0.389 55.198 54.840 -0.052 0.000 0.857 75 L CB 0.208 42.143 42.059 -0.208 0.000 1.026 75 L HN 0.114 nan 8.230 nan 0.000 0.469 76 L N -0.568 120.613 121.223 -0.070 0.000 2.431 76 L HA 0.667 5.008 4.340 0.001 0.000 0.266 76 L C -0.460 176.199 176.870 -0.352 0.000 0.978 76 L CA -0.530 54.237 54.840 -0.123 0.000 0.822 76 L CB 2.072 44.068 42.059 -0.104 0.000 1.310 76 L HN -0.186 nan 8.230 nan 0.000 0.409 77 A N 3.059 125.636 122.820 -0.405 0.000 2.295 77 A HA 0.902 5.223 4.320 0.001 0.000 0.318 77 A C -2.472 174.810 177.584 -0.503 0.000 1.134 77 A CA -1.460 50.093 52.037 -0.807 0.000 0.827 77 A CB 0.363 19.124 19.000 -0.399 0.000 1.136 77 A HN 0.443 nan 8.150 nan 0.000 0.493 78 P HA 0.197 nan 4.420 nan 0.000 0.271 78 P C 0.564 177.801 177.300 -0.105 0.000 1.218 78 P CA -0.088 62.905 63.100 -0.177 0.000 0.780 78 P CB 1.205 32.888 31.700 -0.029 0.000 0.901 79 S N 1.241 116.917 115.700 -0.039 0.000 2.355 79 S HA 0.046 4.517 4.470 0.001 0.000 0.222 79 S C 1.024 175.621 174.600 -0.005 0.000 1.031 79 S CA 1.403 59.591 58.200 -0.019 0.000 0.993 79 S CB -0.278 62.923 63.200 0.001 0.000 0.859 79 S HN 0.777 nan 8.310 nan 0.000 0.453 80 A N 1.276 124.103 122.820 0.012 0.000 2.969 80 A HA 0.523 4.843 4.320 0.001 0.000 0.303 80 A C -3.179 174.430 177.584 0.042 0.000 1.198 80 A CA -1.117 50.934 52.037 0.023 0.000 0.819 80 A CB 0.483 19.497 19.000 0.023 0.000 1.385 80 A HN 0.039 nan 8.150 nan 0.000 0.479 81 P HA 0.158 nan 4.420 nan 0.000 0.264 81 P C 0.887 178.234 177.300 0.079 0.000 1.236 81 P CA 0.697 63.851 63.100 0.090 0.000 0.811 81 P CB 0.634 32.405 31.700 0.118 0.000 0.840 82 T N 0.116 114.714 114.554 0.074 0.000 3.145 82 T HA 0.184 4.535 4.350 0.001 0.000 0.281 82 T C 0.398 175.139 174.700 0.069 0.000 1.003 82 T CA -0.392 61.746 62.100 0.063 0.000 0.901 82 T CB -0.371 68.527 68.868 0.050 0.000 1.112 82 T HN 0.072 nan 8.240 nan 0.000 0.535 83 L N 4.005 125.278 121.223 0.083 0.000 2.506 83 L HA 0.531 4.872 4.340 0.001 0.000 0.281 83 L C 0.145 177.064 176.870 0.083 0.000 1.228 83 L CA 1.027 55.920 54.840 0.088 0.000 0.850 83 L CB 0.511 42.626 42.059 0.094 0.000 1.110 83 L HN 0.564 nan 8.230 nan 0.000 0.496 84 T N 1.618 116.224 114.554 0.087 0.000 2.864 84 T HA 0.320 4.671 4.350 0.001 0.000 0.299 84 T C 0.532 175.288 174.700 0.094 0.000 1.166 84 T CA -0.380 61.764 62.100 0.074 0.000 1.007 84 T CB 0.703 69.607 68.868 0.061 0.000 1.219 84 T HN 0.607 nan 8.240 nan 0.000 0.506 85 L N 1.673 122.935 121.223 0.064 0.000 2.079 85 L HA 0.139 4.480 4.340 0.001 0.000 0.210 85 L C 2.687 179.635 176.870 0.129 0.000 1.081 85 L CA 2.675 57.561 54.840 0.076 0.000 0.752 85 L CB -1.409 40.666 42.059 0.028 0.000 0.896 85 L HN 0.950 nan 8.230 nan 0.000 0.433 86 A N -0.396 122.475 122.820 0.085 0.000 1.858 86 A HA -0.232 4.089 4.320 0.001 0.000 0.216 86 A C 2.290 179.917 177.584 0.071 0.000 1.190 86 A CA 2.013 54.090 52.037 0.068 0.000 0.617 86 A CB -0.517 18.509 19.000 0.044 0.000 0.827 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 K N -1.513 118.934 120.400 0.078 0.000 2.097 87 K HA -0.123 4.197 4.320 0.001 0.000 0.206 87 K C 1.786 178.427 176.600 0.068 0.000 1.049 87 K CA 1.507 57.831 56.287 0.061 0.000 0.933 87 K CB -0.363 32.177 32.500 0.065 0.000 0.717 87 K HN 0.521 nan 8.250 nan 0.000 0.442 88 F N 2.749 122.687 119.950 -0.020 0.000 2.171 88 F HA -0.146 4.382 4.527 0.001 0.000 0.300 88 F C 1.653 177.420 175.800 -0.054 0.000 1.090 88 F CA 1.292 59.269 58.000 -0.039 0.000 1.293 88 F CB -0.060 38.916 39.000 -0.040 0.000 1.013 88 F HN 0.001 nan 8.300 nan 0.000 0.486 89 N N 0.331 119.070 118.700 0.065 0.000 2.459 89 N HA -0.107 4.634 4.740 0.001 0.000 0.181 89 N C 1.595 177.039 175.510 -0.111 0.000 1.046 89 N CA 0.851 53.884 53.050 -0.028 0.000 0.904 89 N CB -0.271 38.252 38.487 0.059 0.000 0.964 89 N HN 0.549 nan 8.380 nan 0.000 0.444 90 Q N -0.032 119.711 119.800 -0.094 0.000 2.311 90 Q HA 0.071 4.411 4.340 0.001 0.000 0.203 90 Q C 0.053 175.964 176.000 -0.147 0.000 0.954 90 Q CA 0.244 55.990 55.803 -0.094 0.000 0.885 90 Q CB 0.471 29.179 28.738 -0.050 0.000 0.963 90 Q HN 0.058 nan 8.270 nan 0.000 0.471 91 V N 2.435 122.207 119.914 -0.237 0.000 2.585 91 V HA 0.045 4.165 4.120 0.001 0.000 0.296 91 V C 0.428 176.336 176.094 -0.310 0.000 1.035 91 V CA 0.294 62.423 62.300 -0.284 0.000 1.084 91 V CB 0.775 32.356 31.823 -0.403 0.000 0.953 91 V HN 0.281 nan 8.190 nan 0.000 0.483 92 T N 1.629 116.040 114.554 -0.239 0.000 2.876 92 T HA 0.614 4.964 4.350 0.001 0.000 0.289 92 T C -0.569 173.989 174.700 -0.235 0.000 1.014 92 T CA -0.808 61.157 62.100 -0.225 0.000 0.986 92 T CB 1.553 70.330 68.868 -0.152 0.000 1.021 92 T HN 0.252 nan 8.240 nan 0.000 0.458 93 V N 2.760 122.523 119.914 -0.252 0.000 2.617 93 V HA 0.402 4.523 4.120 0.001 0.000 0.304 93 V C 1.774 177.768 176.094 -0.167 0.000 1.040 93 V CA 1.856 64.005 62.300 -0.251 0.000 1.149 93 V CB 0.119 31.805 31.823 -0.228 0.000 0.914 93 V HN 1.533 nan 8.190 nan 0.000 0.487 94 G N 3.906 112.617 108.800 -0.149 0.000 2.232 94 G HA2 -0.222 3.738 3.960 0.001 0.000 0.226 94 G HA3 -0.222 3.738 3.960 0.001 0.000 0.226 94 G C 0.242 175.109 174.900 -0.055 0.000 0.996 94 G CA 0.069 45.119 45.100 -0.084 0.000 0.626 94 G HN 0.529 nan 8.290 nan 0.000 0.509 95 M N 1.810 121.366 119.600 -0.073 0.000 2.250 95 M HA 0.295 4.776 4.480 0.001 0.000 0.325 95 M C 1.077 177.412 176.300 0.058 0.000 1.084 95 M CA 0.681 55.968 55.300 -0.023 0.000 1.161 95 M CB 0.411 32.985 32.600 -0.044 0.000 1.481 95 M HN 0.183 nan 8.290 nan 0.000 0.449 96 T N 1.662 116.255 114.554 0.066 0.000 2.868 96 T HA 0.098 4.448 4.350 0.001 0.000 0.292 96 T C 1.201 175.987 174.700 0.143 0.000 1.028 96 T CA -0.392 61.763 62.100 0.091 0.000 1.059 96 T CB 0.853 69.742 68.868 0.034 0.000 0.991 96 T HN 0.651 nan 8.240 nan 0.000 0.531 97 R N 1.035 121.565 120.500 0.049 0.000 2.091 97 R HA -0.145 4.195 4.340 0.001 0.000 0.238 97 R C 2.379 178.664 176.300 -0.025 0.000 1.136 97 R CA 1.698 57.728 56.100 -0.118 0.000 0.959 97 R CB -0.613 29.428 30.300 -0.432 0.000 0.856 97 R HN 0.731 nan 8.270 nan 0.000 0.437 98 A N 0.820 123.629 122.820 -0.019 0.000 1.877 98 A HA -0.231 4.089 4.320 0.001 0.000 0.216 98 A C 2.074 179.668 177.584 0.016 0.000 1.186 98 A CA 1.583 53.618 52.037 -0.004 0.000 0.620 98 A CB -0.556 18.440 19.000 -0.006 0.000 0.822 98 A HN 0.512 nan 8.150 nan 0.000 0.443 99 Q N -0.542 119.272 119.800 0.024 0.000 2.096 99 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 99 Q C 2.160 178.176 176.000 0.027 0.000 0.982 99 Q CA 1.734 57.548 55.803 0.019 0.000 0.850 99 Q CB -0.425 28.320 28.738 0.011 0.000 0.901 99 Q HN 0.501 nan 8.270 nan 0.000 0.422 100 V N 1.000 120.954 119.914 0.066 0.000 2.295 100 V HA -0.254 3.867 4.120 0.001 0.000 0.246 100 V C 2.183 178.316 176.094 0.066 0.000 1.049 100 V CA 1.548 63.893 62.300 0.076 0.000 1.024 100 V CB -0.463 31.486 31.823 0.210 0.000 0.648 100 V HN 0.325 nan 8.190 nan 0.000 0.447 101 L N 0.030 121.294 121.223 0.068 0.000 2.056 101 L HA -0.127 4.214 4.340 0.001 0.000 0.207 101 L C 2.699 179.592 176.870 0.037 0.000 1.078 101 L CA 1.500 56.372 54.840 0.054 0.000 0.749 101 L CB -0.738 41.342 42.059 0.036 0.000 0.901 101 L HN 0.350 nan 8.230 nan 0.000 0.433 102 A N -0.625 122.211 122.820 0.026 0.000 1.978 102 A HA -0.198 4.123 4.320 0.001 0.000 0.220 102 A C 2.319 179.913 177.584 0.018 0.000 1.170 102 A CA 2.331 54.379 52.037 0.019 0.000 0.636 102 A CB -0.768 18.239 19.000 0.012 0.000 0.810 102 A HN 0.422 nan 8.150 nan 0.000 0.448 103 T N -0.420 114.143 114.554 0.016 0.000 2.735 103 T HA -0.066 4.285 4.350 0.001 0.000 0.256 103 T C 1.971 176.685 174.700 0.023 0.000 1.042 103 T CA 1.856 63.960 62.100 0.008 0.000 1.147 103 T CB -0.677 68.182 68.868 -0.016 0.000 0.865 103 T HN 0.646 nan 8.240 nan 0.000 0.421 104 V N -0.780 119.155 119.914 0.036 0.000 3.041 104 V HA 0.508 4.628 4.120 0.001 0.000 0.260 104 V C 0.947 177.077 176.094 0.060 0.000 1.105 104 V CA 0.566 62.902 62.300 0.059 0.000 1.125 104 V CB -1.199 30.671 31.823 0.078 0.000 0.730 104 V HN 0.678 nan 8.190 nan 0.000 0.479 105 G N 0.197 109.027 108.800 0.050 0.000 3.187 105 G HA2 -0.061 3.899 3.960 0.001 0.000 0.682 105 G HA3 -0.061 3.899 3.960 0.001 0.000 0.682 105 G C -0.302 174.627 174.900 0.048 0.000 1.266 105 G CA -0.025 45.103 45.100 0.047 0.000 0.902 105 G HN 0.176 nan 8.290 nan 0.000 0.589 106 Q N 0.583 120.406 119.800 0.038 0.000 2.364 106 Q HA 0.012 4.352 4.340 0.001 0.000 0.207 106 Q C 1.964 177.987 176.000 0.039 0.000 0.970 106 Q CA 1.498 57.322 55.803 0.036 0.000 0.888 106 Q CB 0.323 29.078 28.738 0.027 0.000 0.951 106 Q HN 1.192 nan 8.270 nan 0.000 0.469 107 G N -0.463 108.361 108.800 0.041 0.000 3.651 107 G HA2 0.129 4.089 3.960 0.001 0.000 0.279 107 G HA3 0.129 4.089 3.960 0.001 0.000 0.279 107 G C 0.790 175.722 174.900 0.054 0.000 1.024 107 G CA -0.240 44.883 45.100 0.039 0.000 0.813 107 G HN 0.107 nan 8.290 nan 0.000 0.518 108 S N -0.245 115.498 115.700 0.071 0.000 2.558 108 S HA 0.130 4.600 4.470 0.001 0.000 0.217 108 S C 0.657 175.334 174.600 0.128 0.000 0.975 108 S CA -0.050 58.210 58.200 0.100 0.000 0.912 108 S CB 0.078 63.331 63.200 0.088 0.000 0.776 108 S HN 0.431 nan 8.310 nan 0.000 0.526 109 c N 1.763 120.426 118.600 0.106 0.000 2.614 109 c HA 0.804 5.375 4.570 0.001 0.000 0.320 109 c C 0.534 174.695 174.090 0.118 0.000 1.200 109 c CA -1.032 55.365 56.329 0.113 0.000 1.700 109 c CB 1.426 44.002 42.510 0.111 0.000 2.275 109 c HN 0.481 nan 8.230 nan 0.000 0.492 110 T N -1.441 113.201 114.554 0.148 0.000 2.916 110 T HA 0.585 4.935 4.350 0.001 0.000 0.292 110 T C -0.591 174.221 174.700 0.186 0.000 1.064 110 T CA -0.391 61.786 62.100 0.129 0.000 1.011 110 T CB 1.277 70.188 68.868 0.071 0.000 1.152 110 T HN 0.534 nan 8.240 nan 0.000 0.510 111 T N 2.480 117.156 114.554 0.202 0.000 2.723 111 T HA 0.138 4.489 4.350 0.001 0.000 0.297 111 T C 0.031 174.927 174.700 0.327 0.000 0.925 111 T CA -0.524 61.746 62.100 0.282 0.000 1.030 111 T CB 0.325 69.377 68.868 0.307 0.000 0.905 111 T HN 0.675 nan 8.240 nan 0.000 0.502 112 W N 4.274 125.665 121.300 0.152 0.000 2.441 112 W HA 0.146 4.807 4.660 0.001 0.000 0.302 112 W C 0.690 177.287 176.519 0.129 0.000 1.191 112 W CA 0.511 57.919 57.345 0.105 0.000 1.327 112 W CB -0.305 29.220 29.460 0.110 0.000 1.128 112 W HN 0.609 nan 8.180 nan 0.000 0.522 113 S N -0.260 115.623 115.700 0.305 0.000 2.533 113 S HA 0.518 4.988 4.470 0.001 0.000 0.271 113 S C -1.316 173.430 174.600 0.242 0.000 1.143 113 S CA -0.893 57.416 58.200 0.181 0.000 0.891 113 S CB 2.558 65.731 63.200 -0.044 0.000 1.105 113 S HN 0.165 nan 8.310 nan 0.000 0.468 114 E N 1.611 121.987 120.200 0.293 0.000 2.287 114 E HA 0.476 4.827 4.350 0.001 0.000 0.274 114 E C -2.170 174.636 176.600 0.345 0.000 0.896 114 E CA -0.700 55.868 56.400 0.280 0.000 0.788 114 E CB 1.741 31.678 29.700 0.397 0.000 1.244 114 E HN 0.792 nan 8.360 nan 0.000 0.408 115 Y N 4.342 124.598 120.300 -0.073 0.000 2.421 115 Y HA 0.416 4.966 4.550 0.001 0.000 0.339 115 Y C -1.856 173.871 175.900 -0.288 0.000 0.996 115 Y CA -0.935 57.149 58.100 -0.025 0.000 1.046 115 Y CB 1.321 39.796 38.460 0.025 0.000 1.226 115 Y HN 0.527 nan 8.280 nan 0.000 0.445 116 Y N 8.068 128.283 120.300 -0.142 0.000 2.717 116 Y HA 0.292 4.843 4.550 0.001 0.000 0.329 116 Y C -1.847 173.771 175.900 -0.470 0.000 1.017 116 Y CA -2.372 55.569 58.100 -0.265 0.000 1.275 116 Y CB 0.766 39.204 38.460 -0.037 0.000 1.109 116 Y HN 0.530 nan 8.280 nan 0.000 0.511 117 P HA -0.082 nan 4.420 nan 0.000 0.226 117 P C 0.791 178.035 177.300 -0.094 0.000 1.153 117 P CA 0.995 63.753 63.100 -0.570 0.000 0.777 117 P CB 0.494 31.913 31.700 -0.469 0.000 0.794 118 A N -1.674 121.130 122.820 -0.027 0.000 2.535 118 A HA 0.158 4.479 4.320 0.001 0.000 0.273 118 A C 0.170 177.800 177.584 0.077 0.000 1.267 118 A CA -0.667 51.391 52.037 0.036 0.000 0.940 118 A CB -1.088 17.916 19.000 0.005 0.000 1.101 118 A HN 0.037 nan 8.150 nan 0.000 0.521 119 Y N 2.247 122.563 120.300 0.026 0.000 2.969 119 Y HA 0.035 4.585 4.550 0.001 0.000 0.339 119 Y C -0.854 175.052 175.900 0.010 0.000 1.272 119 Y CA -0.099 58.011 58.100 0.015 0.000 1.577 119 Y CB 0.753 39.255 38.460 0.070 0.000 1.234 119 Y HN 0.288 nan 8.280 nan 0.000 0.590 120 P HA 0.000 nan 4.420 nan 0.000 0.249 120 P C 0.029 177.024 177.300 -0.509 0.000 1.229 120 P CA 0.194 62.651 63.100 -1.071 0.000 0.788 120 P CB 0.263 31.469 31.700 -0.824 0.000 1.072 121 S N 0.854 116.406 115.700 -0.247 0.000 2.579 121 S HA 0.148 4.619 4.470 0.001 0.000 0.275 121 S C 1.431 175.992 174.600 -0.064 0.000 1.345 121 S CA 0.238 58.358 58.200 -0.134 0.000 1.031 121 S CB 0.392 63.553 63.200 -0.065 0.000 0.892 121 S HN 0.272 nan 8.310 nan 0.000 0.529 122 T N 1.528 116.070 114.554 -0.020 0.000 3.107 122 T HA 0.386 4.737 4.350 0.001 0.000 0.249 122 T C 0.614 175.369 174.700 0.091 0.000 1.096 122 T CA 0.203 62.380 62.100 0.128 0.000 1.012 122 T CB -0.294 68.634 68.868 0.099 0.000 0.977 122 T HN 0.789 nan 8.240 nan 0.000 0.527 123 A N 0.843 123.680 122.820 0.029 0.000 2.548 123 A HA 0.519 4.840 4.320 0.001 0.000 0.247 123 A C 1.696 179.275 177.584 -0.009 0.000 1.067 123 A CA 0.241 52.283 52.037 0.008 0.000 0.757 123 A CB -1.130 17.868 19.000 -0.002 0.000 0.996 123 A HN 1.469 nan 8.150 nan 0.000 0.504 124 G N 1.127 109.917 108.800 -0.016 0.000 2.159 124 G HA2 -0.113 3.848 3.960 0.001 0.000 0.256 124 G HA3 -0.113 3.848 3.960 0.001 0.000 0.256 124 G C 0.541 175.385 174.900 -0.092 0.000 0.977 124 G CA 0.237 45.314 45.100 -0.038 0.000 0.652 124 G HN 2.126 nan 8.290 nan 0.000 0.531 125 V N 2.414 122.258 119.914 -0.116 0.000 2.584 125 V HA 0.471 4.592 4.120 0.001 0.000 0.303 125 V C 0.977 176.976 176.094 -0.158 0.000 1.035 125 V CA 1.479 63.607 62.300 -0.287 0.000 1.172 125 V CB 0.670 32.268 31.823 -0.376 0.000 0.896 125 V HN 1.217 nan 8.190 nan 0.000 0.486 126 T N 5.846 120.317 114.554 -0.137 0.000 2.823 126 T HA 0.671 5.021 4.350 0.001 0.000 0.279 126 T C -0.861 173.888 174.700 0.081 0.000 0.998 126 T CA -0.804 61.325 62.100 0.048 0.000 0.994 126 T CB 1.536 70.479 68.868 0.125 0.000 0.960 126 T HN 0.855 nan 8.240 nan 0.000 0.448 127 L N 2.137 123.484 121.223 0.207 0.000 2.410 127 L HA 0.742 5.083 4.340 0.001 0.000 0.270 127 L C -0.819 176.324 176.870 0.455 0.000 0.983 127 L CA -0.257 54.739 54.840 0.260 0.000 0.822 127 L CB 2.463 44.623 42.059 0.168 0.000 1.285 127 L HN 0.819 nan 8.230 nan 0.000 0.409 128 S N 5.421 121.378 115.700 0.428 0.000 2.498 128 S HA 0.691 5.162 4.470 0.001 0.000 0.317 128 S C -0.674 174.295 174.600 0.615 0.000 1.090 128 S CA -0.504 58.059 58.200 0.605 0.000 1.089 128 S CB 0.916 64.410 63.200 0.491 0.000 0.997 128 S HN 0.530 nan 8.310 nan 0.000 0.470 129 L N 3.026 124.647 121.223 0.663 0.000 2.309 129 L HA 0.517 4.858 4.340 0.001 0.000 0.282 129 L C 0.113 177.274 176.870 0.485 0.000 1.036 129 L CA -0.639 54.504 54.840 0.505 0.000 0.806 129 L CB 1.676 43.988 42.059 0.422 0.000 1.220 129 L HN 0.608 nan 8.230 nan 0.000 0.429 130 S N 1.100 116.961 115.700 0.267 0.000 2.422 130 S HA 0.565 5.035 4.470 0.001 0.000 0.308 130 S C -0.482 173.898 174.600 -0.366 0.000 1.097 130 S CA -0.824 57.318 58.200 -0.096 0.000 1.099 130 S CB 0.776 63.859 63.200 -0.196 0.000 0.976 130 S HN 0.530 nan 8.310 nan 0.000 0.471 131 c N 3.121 121.376 118.600 -0.575 0.000 2.529 131 c HA 0.827 5.397 4.570 0.001 0.000 0.329 131 c C -0.596 173.001 174.090 -0.821 0.000 1.194 131 c CA -0.871 55.179 56.329 -0.465 0.000 1.779 131 c CB 0.130 42.597 42.510 -0.072 0.000 2.322 131 c HN 0.881 nan 8.230 nan 0.000 0.500 132 F N 0.947 120.895 119.950 -0.004 0.000 2.588 132 F HA 0.433 4.961 4.527 0.001 0.000 0.310 132 F C 0.268 176.083 175.800 0.025 0.000 1.082 132 F CA -0.710 57.283 58.000 -0.012 0.000 0.929 132 F CB 1.186 40.159 39.000 -0.044 0.000 1.254 132 F HN 0.650 nan 8.300 nan 0.000 0.455 133 D N 0.450 120.976 120.400 0.210 0.000 2.414 133 D HA 0.061 4.701 4.640 0.001 0.000 0.259 133 D C 1.299 177.685 176.300 0.143 0.000 1.269 133 D CA -0.459 53.627 54.000 0.145 0.000 1.028 133 D CB 0.231 41.096 40.800 0.108 0.000 1.093 133 D HN 0.375 nan 8.370 nan 0.000 0.545 134 V N -0.458 119.515 119.914 0.100 0.000 2.324 134 V HA -0.206 3.915 4.120 0.001 0.000 0.250 134 V C 0.529 176.670 176.094 0.079 0.000 1.060 134 V CA 2.342 64.690 62.300 0.079 0.000 1.042 134 V CB -0.482 31.376 31.823 0.058 0.000 0.650 134 V HN 0.533 nan 8.190 nan 0.000 0.450 135 D N -0.948 119.503 120.400 0.086 0.000 2.538 135 D HA 0.254 4.894 4.640 0.001 0.000 0.231 135 D C 1.518 177.878 176.300 0.100 0.000 1.229 135 D CA 0.788 54.834 54.000 0.077 0.000 0.828 135 D CB 0.751 41.586 40.800 0.059 0.000 1.035 135 D HN 0.548 nan 8.370 nan 0.000 0.495 136 G N 0.063 108.954 108.800 0.152 0.000 2.453 136 G HA2 -0.159 3.801 3.960 0.001 0.000 0.215 136 G HA3 -0.159 3.801 3.960 0.001 0.000 0.215 136 G C 0.594 175.611 174.900 0.195 0.000 1.147 136 G CA 0.133 45.367 45.100 0.223 0.000 0.802 136 G HN 0.220 nan 8.290 nan 0.000 0.535 137 Y N 1.539 121.732 120.300 -0.179 0.000 2.346 137 Y HA 0.513 5.064 4.550 0.001 0.000 0.330 137 Y C -0.051 175.737 175.900 -0.187 0.000 1.178 137 Y CA -0.947 56.790 58.100 -0.606 0.000 1.331 137 Y CB 1.272 39.152 38.460 -0.968 0.000 1.253 137 Y HN -0.004 nan 8.280 nan 0.000 0.529 138 S N 2.602 117.760 115.700 -0.902 0.000 2.575 138 S HA 0.332 4.803 4.470 0.001 0.000 0.278 138 S C 0.102 174.075 174.600 -1.046 0.000 1.139 138 S CA -0.152 57.589 58.200 -0.765 0.000 0.954 138 S CB 0.869 63.875 63.200 -0.323 0.000 1.054 138 S HN 0.847 nan 8.310 nan 0.000 0.483 139 S N 2.220 117.488 115.700 -0.720 0.000 2.548 139 S HA 0.057 4.528 4.470 0.001 0.000 0.215 139 S C 1.153 175.700 174.600 -0.089 0.000 0.976 139 S CA 0.849 58.859 58.200 -0.318 0.000 0.908 139 S CB -0.288 62.892 63.200 -0.034 0.000 0.781 139 S HN 0.910 nan 8.310 nan 0.000 0.519 140 T N -3.780 110.651 114.554 -0.206 0.000 2.986 140 T HA 0.568 4.918 4.350 0.001 0.000 0.264 140 T C 0.961 175.478 174.700 -0.306 0.000 0.964 140 T CA 0.255 62.264 62.100 -0.152 0.000 0.895 140 T CB 0.531 69.335 68.868 -0.105 0.000 1.163 140 T HN 0.429 nan 8.240 nan 0.000 0.517 141 G N 0.816 109.363 108.800 -0.422 0.000 3.359 141 G HA2 0.641 4.602 3.960 0.001 0.000 0.187 141 G HA3 0.641 4.602 3.960 0.001 0.000 0.187 141 G C -1.452 172.824 174.900 -1.039 0.000 1.294 141 G CA -0.877 43.849 45.100 -0.624 0.000 0.769 141 G HN 0.236 nan 8.290 nan 0.000 0.733 142 F N -0.174 119.648 119.950 -0.213 0.000 2.551 142 F HA 0.605 5.133 4.527 0.001 0.000 0.316 142 F C -0.790 174.925 175.800 -0.143 0.000 1.089 142 F CA -1.032 56.811 58.000 -0.262 0.000 0.915 142 F CB 1.682 40.579 39.000 -0.172 0.000 1.186 142 F HN 0.175 nan 8.300 nan 0.000 0.456 143 Y N 0.999 121.323 120.300 0.040 0.000 2.480 143 Y HA 0.356 4.907 4.550 0.001 0.000 0.338 143 Y C 0.739 176.701 175.900 0.103 0.000 1.220 143 Y CA -0.859 57.280 58.100 0.065 0.000 1.430 143 Y CB 0.436 38.979 38.460 0.138 0.000 1.311 143 Y HN 0.419 nan 8.280 nan 0.000 0.575 144 R N 0.881 121.555 120.500 0.290 0.000 2.772 144 R HA 0.476 4.817 4.340 0.001 0.000 0.358 144 R C -0.519 175.896 176.300 0.192 0.000 1.143 144 R CA -0.207 56.011 56.100 0.196 0.000 1.153 144 R CB 0.555 30.936 30.300 0.134 0.000 1.329 144 R HN 0.892 nan 8.270 nan 0.000 0.615 145 G N 0.777 109.718 108.800 0.235 0.000 2.492 145 G HA2 -0.032 3.929 3.960 0.001 0.000 0.283 145 G HA3 -0.032 3.929 3.960 0.001 0.000 0.283 145 G C -0.686 174.334 174.900 0.201 0.000 1.274 145 G CA -0.363 44.849 45.100 0.188 0.000 1.215 145 G HN 0.263 nan 8.290 nan 0.000 0.598 146 S N -0.336 115.458 115.700 0.155 0.000 2.596 146 S HA 1.048 5.518 4.470 0.001 0.000 0.270 146 S C -0.250 174.392 174.600 0.069 0.000 1.155 146 S CA -0.115 58.055 58.200 -0.049 0.000 0.827 146 S CB 2.316 65.414 63.200 -0.170 0.000 1.130 146 S HN 2.331 nan 8.310 nan 0.000 0.467 147 A N 0.697 123.498 122.820 -0.031 0.000 2.539 147 A HA 0.743 5.064 4.320 0.001 0.000 0.296 147 A C -1.327 176.466 177.584 0.349 0.000 1.073 147 A CA -0.656 51.497 52.037 0.193 0.000 0.700 147 A CB 1.231 20.339 19.000 0.180 0.000 1.296 147 A HN 1.051 nan 8.150 nan 0.000 0.405 148 H N 2.033 121.392 119.070 0.481 0.000 2.541 148 H HA 0.650 5.207 4.556 0.001 0.000 0.316 148 H C -1.543 174.104 175.328 0.532 0.000 1.043 148 H CA -0.635 55.782 56.048 0.616 0.000 1.232 148 H CB 0.582 30.890 29.762 0.909 0.000 1.406 148 H HN 0.526 nan 8.280 nan 0.000 0.469 149 L N 6.522 127.985 121.223 0.400 0.000 2.325 149 L HA 0.327 4.667 4.340 0.001 0.000 0.281 149 L C -1.156 175.722 176.870 0.014 0.000 1.004 149 L CA -0.947 53.881 54.840 -0.020 0.000 0.823 149 L CB 1.030 43.110 42.059 0.036 0.000 1.236 149 L HN 0.617 nan 8.230 nan 0.000 0.415 150 W N 2.849 123.861 121.300 -0.481 0.000 2.761 150 W HA 0.848 5.508 4.660 0.000 0.000 0.340 150 W C -1.736 174.500 176.519 -0.472 0.000 1.072 150 W CA -0.949 56.225 57.345 -0.285 0.000 1.215 150 W CB 0.687 30.013 29.460 -0.223 0.000 1.420 150 W HN 0.050 nan 8.180 nan 0.000 0.519 151 F N 1.141 121.204 119.950 0.187 0.000 2.588 151 F HA 0.723 5.251 4.527 0.001 0.000 0.314 151 F C -0.027 175.830 175.800 0.095 0.000 1.069 151 F CA -1.197 56.846 58.000 0.071 0.000 0.931 151 F CB 2.650 41.675 39.000 0.042 0.000 1.260 151 F HN 0.265 nan 8.300 nan 0.000 0.465 152 T N 1.000 115.697 114.554 0.239 0.000 2.881 152 T HA 0.289 4.639 4.350 0.001 0.000 0.290 152 T C -0.912 173.853 174.700 0.109 0.000 1.000 152 T CA -0.730 61.456 62.100 0.144 0.000 0.978 152 T CB 1.327 70.258 68.868 0.104 0.000 0.997 152 T HN 0.643 nan 8.240 nan 0.000 0.443 153 D N 1.963 122.400 120.400 0.061 0.000 2.811 153 D HA -0.203 4.438 4.640 0.001 0.000 0.231 153 D C 1.228 177.559 176.300 0.052 0.000 1.157 153 D CA 1.880 55.904 54.000 0.040 0.000 0.716 153 D CB -1.160 39.660 40.800 0.033 0.000 1.077 153 D HN 1.294 nan 8.370 nan 0.000 0.428 154 G N -1.882 106.959 108.800 0.068 0.000 2.148 154 G HA2 -0.293 3.667 3.960 0.001 0.000 0.254 154 G HA3 -0.293 3.667 3.960 0.001 0.000 0.254 154 G C 0.282 175.274 174.900 0.154 0.000 0.981 154 G CA 0.389 45.506 45.100 0.028 0.000 0.670 154 G HN 0.586 nan 8.290 nan 0.000 0.528 155 V N 0.845 120.907 119.914 0.247 0.000 2.495 155 V HA 0.629 4.749 4.120 0.001 0.000 0.298 155 V C 0.601 176.815 176.094 0.199 0.000 1.031 155 V CA -1.010 61.425 62.300 0.225 0.000 0.871 155 V CB 1.795 33.668 31.823 0.084 0.000 0.988 155 V HN 0.410 nan 8.190 nan 0.000 0.432 156 L N 4.667 125.901 121.223 0.017 0.000 2.513 156 L HA 0.139 4.480 4.340 0.001 0.000 0.272 156 L C 1.220 177.838 176.870 -0.420 0.000 1.187 156 L CA 1.020 55.533 54.840 -0.545 0.000 0.895 156 L CB 0.581 42.288 42.059 -0.587 0.000 1.147 156 L HN 0.687 nan 8.230 nan 0.000 0.483 157 Q N 3.956 123.433 119.800 -0.539 0.000 2.378 157 Q HA 0.416 4.756 4.340 0.001 0.000 0.229 157 Q C 0.487 176.114 176.000 -0.621 0.000 0.882 157 Q CA 0.660 56.239 55.803 -0.373 0.000 0.936 157 Q CB 1.193 29.894 28.738 -0.063 0.000 1.092 157 Q HN 0.834 nan 8.270 nan 0.000 0.535 158 G N 0.886 108.872 108.800 -1.356 0.000 2.523 158 G HA2 0.515 4.476 3.960 0.001 0.000 0.291 158 G HA3 0.515 4.476 3.960 0.001 0.000 0.291 158 G C -1.718 171.940 174.900 -2.069 0.000 1.450 158 G CA -0.773 43.346 45.100 -1.636 0.000 0.790 158 G HN 0.028 nan 8.290 nan 0.000 0.496 159 K N -0.982 118.631 120.400 -1.312 0.000 2.556 159 K HA 0.868 5.188 4.320 0.001 0.000 0.274 159 K C -1.018 175.553 176.600 -0.047 0.000 0.966 159 K CA -1.216 54.670 56.287 -0.668 0.000 0.865 159 K CB 2.889 35.062 32.500 -0.544 0.000 1.444 159 K HN 0.746 nan 8.250 nan 0.000 0.433 160 R N 1.094 121.760 120.500 0.277 0.000 2.594 160 R HA 0.156 4.497 4.340 0.001 0.000 0.265 160 R C -1.921 174.201 176.300 -0.297 0.000 1.070 160 R CA -0.362 55.778 56.100 0.067 0.000 0.909 160 R CB 2.075 32.420 30.300 0.076 0.000 1.243 160 R HN 0.920 nan 8.270 nan 0.000 0.455 161 Q N 2.592 121.892 119.800 -0.833 0.000 2.451 161 Q HA 0.592 4.933 4.340 0.001 0.000 0.281 161 Q C -1.576 173.933 176.000 -0.818 0.000 1.099 161 Q CA -0.678 54.609 55.803 -0.860 0.000 0.806 161 Q CB 1.907 29.808 28.738 -1.395 0.000 1.419 161 Q HN 0.474 nan 8.270 nan 0.000 0.427 162 W N 1.363 122.580 121.300 -0.139 0.000 2.900 162 W HA 0.305 4.966 4.660 0.001 0.000 0.336 162 W C -0.740 175.755 176.519 -0.040 0.000 1.064 162 W CA -0.468 56.849 57.345 -0.047 0.000 1.237 162 W CB 1.771 31.254 29.460 0.038 0.000 1.391 162 W HN 0.936 nan 8.180 nan 0.000 0.468 163 D N 1.013 121.498 120.400 0.142 0.000 3.090 163 D HA -0.190 4.451 4.640 0.001 0.000 0.215 163 D C -0.002 176.330 176.300 0.054 0.000 1.140 163 D CA 0.947 55.010 54.000 0.105 0.000 0.937 163 D CB -1.415 39.478 40.800 0.156 0.000 1.108 163 D HN 0.269 nan 8.370 nan 0.000 0.420 164 L N 0.748 121.964 121.223 -0.012 0.000 2.439 164 L HA 0.230 4.571 4.340 0.001 0.000 0.269 164 L C 1.899 178.767 176.870 -0.003 0.000 1.179 164 L CA -0.385 54.442 54.840 -0.023 0.000 0.828 164 L CB 1.003 42.996 42.059 -0.109 0.000 1.106 164 L HN 0.110 nan 8.230 nan 0.000 0.467 165 V N 0.000 119.926 119.914 0.020 0.000 2.409 165 V HA 0.000 4.121 4.120 0.001 0.000 0.244 165 V CA 0.000 62.316 62.300 0.027 0.000 1.235 165 V CB 0.000 31.840 31.823 0.028 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556