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 1xx6_1_A DATA FIRST_RESID 2 DATA SEQUENCE YRPKDHGWVE VIVGPXYSGK SEELIRRIRR AKIAKQKIQV FKPEXXXXXX DATA SEQUENCE XEDVVSHXGE KEQAVAIKNS REILKYFEED TEVIAIDEVQ FFDDEIVEIV DATA SEQUENCE NKIAESGRRV ICAGLDXDFR GKPFGPIPEL XAIAEFVDKI QAICVVCGNP DATA SEQUENCE ATRTQRLING KPAFYDDPVX XXXXXESYEA RCRKCHVVPQ 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.804 175.900 -0.161 0.000 1.272 2 Y CA 0.000 58.028 58.100 -0.120 0.000 1.940 2 Y CB 0.000 38.402 38.460 -0.097 0.000 1.050 3 R N 0.332 120.487 120.500 -0.576 0.000 3.516 3 R HA -0.146 4.194 4.340 -0.000 0.000 0.271 3 R C -2.517 173.673 176.300 -0.183 0.000 1.098 3 R CA 0.683 56.416 56.100 -0.612 0.000 0.732 3 R CB -1.993 27.893 30.300 -0.690 0.000 1.152 3 R HN 0.379 nan 8.270 nan 0.000 0.455 4 P HA -0.021 nan 4.420 nan 0.000 0.270 4 P C -0.185 177.119 177.300 0.007 0.000 1.223 4 P CA -0.118 62.882 63.100 -0.166 0.000 0.785 4 P CB 0.682 32.149 31.700 -0.389 0.000 0.923 5 K N 1.442 121.885 120.400 0.071 0.000 2.524 5 K HA -0.103 4.217 4.320 -0.000 0.000 0.279 5 K C 0.112 176.869 176.600 0.262 0.000 0.993 5 K CA 0.554 56.931 56.287 0.149 0.000 1.030 5 K CB -0.305 32.254 32.500 0.098 0.000 0.891 5 K HN 0.454 nan 8.250 nan 0.000 0.488 6 D N 1.492 122.028 120.400 0.228 0.000 3.041 6 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 6 D C -1.120 175.312 176.300 0.220 0.000 1.157 6 D CA 1.061 55.177 54.000 0.193 0.000 0.876 6 D CB -1.279 39.603 40.800 0.137 0.000 1.107 6 D HN 0.546 nan 8.370 nan 0.000 0.422 7 H N -0.468 118.693 119.070 0.151 0.000 2.646 7 H HA 0.605 5.161 4.556 -0.000 0.000 0.328 7 H C 0.891 176.401 175.328 0.304 0.000 0.998 7 H CA 0.130 56.291 56.048 0.188 0.000 1.225 7 H CB 1.628 31.496 29.762 0.176 0.000 1.457 7 H HN 0.100 nan 8.280 nan 0.000 0.505 8 G N 1.802 110.772 108.800 0.284 0.000 2.461 8 G HA2 0.527 4.487 3.960 -0.000 0.000 0.329 8 G HA3 0.527 4.487 3.960 -0.000 0.000 0.329 8 G C -1.253 173.871 174.900 0.374 0.000 1.170 8 G CA -0.772 44.445 45.100 0.194 0.000 0.935 8 G HN 0.730 nan 8.290 nan 0.000 0.492 9 W N -1.386 119.937 121.300 0.038 0.000 2.937 9 W HA 0.628 5.288 4.660 -0.000 0.000 0.360 9 W C -2.021 174.529 176.519 0.053 0.000 1.215 9 W CA -1.244 56.124 57.345 0.038 0.000 1.183 9 W CB 1.006 30.501 29.460 0.058 0.000 1.458 9 W HN 0.456 nan 8.180 nan 0.000 0.574 10 V N 2.261 122.315 119.914 0.233 0.000 2.540 10 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 10 V C -0.493 175.802 176.094 0.334 0.000 1.035 10 V CA -0.886 61.489 62.300 0.126 0.000 0.873 10 V CB 1.386 33.246 31.823 0.061 0.000 0.992 10 V HN 0.550 nan 8.190 nan 0.000 0.428 11 E N 4.150 124.530 120.200 0.299 0.000 2.222 11 E HA 0.774 5.124 4.350 -0.000 0.000 0.267 11 E C -1.152 175.561 176.600 0.188 0.000 0.884 11 E CA -0.861 55.760 56.400 0.368 0.000 0.764 11 E CB 2.579 32.559 29.700 0.467 0.000 1.169 11 E HN 0.489 nan 8.360 nan 0.000 0.413 12 V N 0.198 120.212 119.914 0.167 0.000 2.680 12 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 12 V C -0.542 175.604 176.094 0.087 0.000 1.052 12 V CA -0.920 61.439 62.300 0.098 0.000 0.908 12 V CB 1.240 33.107 31.823 0.074 0.000 1.001 12 V HN 0.754 nan 8.190 nan 0.000 0.431 13 I N 5.267 125.871 120.570 0.056 0.000 2.410 13 I HA 0.696 4.866 4.170 -0.000 0.000 0.286 13 I C -0.375 175.757 176.117 0.024 0.000 1.009 13 I CA -0.834 60.492 61.300 0.043 0.000 1.111 13 I CB 1.857 39.878 38.000 0.034 0.000 1.262 13 I HN 0.778 nan 8.210 nan 0.000 0.443 14 V N 2.550 122.479 119.914 0.025 0.000 3.040 14 V HA 1.122 5.242 4.120 -0.000 0.000 0.312 14 V C -0.180 175.922 176.094 0.014 0.000 1.115 14 V CA -0.421 61.885 62.300 0.011 0.000 0.998 14 V CB 1.627 33.459 31.823 0.014 0.000 1.042 14 V HN 0.933 nan 8.190 nan 0.000 0.433 15 G N 1.605 110.409 108.800 0.006 0.000 2.313 15 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 15 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 15 G C -3.542 171.362 174.900 0.007 0.000 1.356 15 G CA -0.159 44.949 45.100 0.013 0.000 0.833 15 G HN 0.778 nan 8.290 nan 0.000 0.552 19 S N -0.438 115.343 115.700 0.134 0.000 2.489 19 S HA 0.352 4.822 4.470 -0.000 0.000 0.228 19 S C 1.800 176.447 174.600 0.079 0.000 0.995 19 S CA 0.988 59.243 58.200 0.092 0.000 0.934 19 S CB 0.159 63.393 63.200 0.057 0.000 0.771 19 S HN 1.127 nan 8.310 nan 0.000 0.522 20 G N 1.180 110.031 108.800 0.084 0.000 2.135 20 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.183 20 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.183 20 G C 0.573 175.498 174.900 0.042 0.000 1.004 20 G CA 0.164 45.306 45.100 0.070 0.000 0.677 20 G HN 0.462 nan 8.290 nan 0.000 0.512 21 K N 0.382 120.799 120.400 0.028 0.000 2.026 21 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 21 K C 2.600 179.203 176.600 0.005 0.000 1.048 21 K CA 1.684 57.978 56.287 0.011 0.000 0.929 21 K CB -0.216 32.280 32.500 -0.006 0.000 0.713 21 K HN 0.315 nan 8.250 nan 0.000 0.439 22 S N 1.126 116.824 115.700 -0.003 0.000 2.368 22 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 22 S C 1.968 176.565 174.600 -0.004 0.000 1.029 22 S CA 1.250 59.441 58.200 -0.014 0.000 0.988 22 S CB -0.138 63.036 63.200 -0.043 0.000 0.838 22 S HN 0.386 nan 8.310 nan 0.000 0.462 23 E N 1.063 121.270 120.200 0.011 0.000 2.058 23 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 23 E C 2.024 178.631 176.600 0.012 0.000 0.997 23 E CA 1.461 57.871 56.400 0.017 0.000 0.801 23 E CB -0.123 29.598 29.700 0.034 0.000 0.746 23 E HN 0.389 nan 8.360 nan 0.000 0.450 24 E N 0.405 120.614 120.200 0.015 0.000 2.072 24 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 24 E C 2.024 178.629 176.600 0.008 0.000 0.985 24 E CA 0.843 57.251 56.400 0.013 0.000 0.801 24 E CB -0.401 29.310 29.700 0.018 0.000 0.750 24 E HN 0.320 nan 8.360 nan 0.000 0.452 25 L N 0.430 121.657 121.223 0.007 0.000 2.042 25 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 25 L C 2.209 179.076 176.870 -0.005 0.000 1.076 25 L CA 1.674 56.516 54.840 0.003 0.000 0.749 25 L CB -0.454 41.607 42.059 0.002 0.000 0.893 25 L HN 0.282 nan 8.230 nan 0.000 0.432 26 I N -0.794 119.771 120.570 -0.008 0.000 2.286 26 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 26 I C 2.711 178.822 176.117 -0.010 0.000 1.115 26 I CA 1.402 62.694 61.300 -0.013 0.000 1.392 26 I CB -0.388 37.604 38.000 -0.013 0.000 1.065 26 I HN 0.339 nan 8.210 nan 0.000 0.418 27 R N 1.413 121.911 120.500 -0.004 0.000 2.091 27 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 27 R C 2.379 178.677 176.300 -0.005 0.000 1.136 27 R CA 1.553 57.651 56.100 -0.003 0.000 0.959 27 R CB -0.135 30.166 30.300 0.001 0.000 0.856 27 R HN 0.281 nan 8.270 nan 0.000 0.437 28 R N -0.029 120.469 120.500 -0.003 0.000 2.148 28 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 28 R C 2.324 178.620 176.300 -0.006 0.000 1.088 28 R CA 1.209 57.308 56.100 -0.000 0.000 0.985 28 R CB -0.183 30.121 30.300 0.008 0.000 0.880 28 R HN 0.322 nan 8.270 nan 0.000 0.451 29 I N 0.543 121.105 120.570 -0.013 0.000 2.202 29 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 29 I C 2.307 178.410 176.117 -0.023 0.000 1.091 29 I CA 1.365 62.651 61.300 -0.024 0.000 1.368 29 I CB -0.146 37.834 38.000 -0.033 0.000 1.058 29 I HN 0.103 nan 8.210 nan 0.000 0.410 30 R N 0.332 120.820 120.500 -0.019 0.000 2.115 30 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 30 R C 2.395 178.687 176.300 -0.013 0.000 1.111 30 R CA 1.014 57.104 56.100 -0.017 0.000 0.976 30 R CB -0.230 30.061 30.300 -0.014 0.000 0.870 30 R HN 0.345 nan 8.270 nan 0.000 0.445 31 R N 0.309 120.803 120.500 -0.009 0.000 2.075 31 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 31 R C 2.347 178.645 176.300 -0.003 0.000 1.126 31 R CA 1.240 57.337 56.100 -0.005 0.000 0.963 31 R CB -0.302 29.996 30.300 -0.004 0.000 0.858 31 R HN 0.178 nan 8.270 nan 0.000 0.435 32 A N 1.636 124.454 122.820 -0.004 0.000 1.902 32 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 32 A C 1.868 179.446 177.584 -0.009 0.000 1.181 32 A CA 1.451 53.486 52.037 -0.003 0.000 0.623 32 A CB -0.270 18.724 19.000 -0.009 0.000 0.818 32 A HN 0.202 nan 8.150 nan 0.000 0.443 33 K N -0.581 119.809 120.400 -0.016 0.000 2.097 33 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 33 K C 1.704 178.296 176.600 -0.014 0.000 1.049 33 K CA 1.454 57.730 56.287 -0.020 0.000 0.933 33 K CB -0.334 32.151 32.500 -0.025 0.000 0.717 33 K HN 0.546 nan 8.250 nan 0.000 0.442 34 I N 0.876 121.440 120.570 -0.011 0.000 2.493 34 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 34 I C 2.128 178.242 176.117 -0.005 0.000 1.160 34 I CA 0.697 61.992 61.300 -0.008 0.000 1.445 34 I CB -0.175 37.821 38.000 -0.007 0.000 1.086 34 I HN 0.091 nan 8.210 nan 0.000 0.433 35 A N 0.198 123.016 122.820 -0.002 0.000 2.235 35 A HA -0.043 4.277 4.320 -0.000 0.000 0.208 35 A C 1.159 178.744 177.584 0.002 0.000 1.172 35 A CA 0.245 52.283 52.037 0.003 0.000 0.786 35 A CB -0.376 18.630 19.000 0.010 0.000 0.804 35 A HN 0.441 nan 8.150 nan 0.000 0.479 36 K N -1.025 119.372 120.400 -0.004 0.000 3.192 36 K HA -0.176 4.144 4.320 -0.000 0.000 0.278 36 K C -0.632 175.963 176.600 -0.008 0.000 1.164 36 K CA 0.888 57.170 56.287 -0.007 0.000 0.816 36 K CB -1.765 30.732 32.500 -0.005 0.000 1.256 36 K HN 0.752 nan 8.250 nan 0.000 0.497 37 Q N 1.234 121.029 119.800 -0.009 0.000 2.325 37 Q HA 0.230 4.570 4.340 -0.000 0.000 0.262 37 Q C -0.365 175.620 176.000 -0.025 0.000 0.968 37 Q CA -0.651 55.145 55.803 -0.011 0.000 0.877 37 Q CB 1.805 30.541 28.738 -0.002 0.000 1.253 37 Q HN 0.080 nan 8.270 nan 0.000 0.448 38 K N 3.506 123.887 120.400 -0.031 0.000 2.447 38 K HA 0.202 4.522 4.320 -0.000 0.000 0.281 38 K C -0.893 175.677 176.600 -0.051 0.000 1.031 38 K CA 0.229 56.488 56.287 -0.046 0.000 1.019 38 K CB 0.395 32.861 32.500 -0.056 0.000 0.918 38 K HN 0.615 nan 8.250 nan 0.000 0.476 39 I N 2.920 123.453 120.570 -0.062 0.000 2.769 39 I HA 0.209 4.379 4.170 -0.000 0.000 0.298 39 I C -1.457 174.595 176.117 -0.109 0.000 1.128 39 I CA -0.684 60.575 61.300 -0.068 0.000 1.031 39 I CB 2.078 40.041 38.000 -0.062 0.000 1.235 39 I HN 0.691 nan 8.210 nan 0.000 0.423 40 Q N 5.161 124.885 119.800 -0.126 0.000 2.340 40 Q HA 0.582 4.921 4.340 -0.000 0.000 0.268 40 Q C -1.535 174.218 176.000 -0.411 0.000 1.031 40 Q CA -0.836 54.794 55.803 -0.289 0.000 0.804 40 Q CB 2.968 31.568 28.738 -0.230 0.000 1.286 40 Q HN 0.474 nan 8.270 nan 0.000 0.448 41 V N 3.139 122.719 119.914 -0.556 0.000 2.513 41 V HA 0.563 4.683 4.120 -0.000 0.000 0.299 41 V C -0.860 174.823 176.094 -0.683 0.000 1.035 41 V CA -0.544 61.499 62.300 -0.429 0.000 0.889 41 V CB 0.929 32.615 31.823 -0.229 0.000 0.988 41 V HN 0.567 nan 8.190 nan 0.000 0.440 42 F N 3.110 123.045 119.950 -0.026 0.000 2.565 42 F HA 0.766 5.293 4.527 -0.000 0.000 0.313 42 F C 0.049 175.891 175.800 0.071 0.000 1.091 42 F CA -0.839 57.157 58.000 -0.007 0.000 0.915 42 F CB 2.219 41.198 39.000 -0.034 0.000 1.208 42 F HN 0.497 nan 8.300 nan 0.000 0.453 43 K N 1.962 122.557 120.400 0.325 0.000 2.532 43 K HA 0.664 4.984 4.320 -0.000 0.000 0.265 43 K C -3.446 173.333 176.600 0.298 0.000 0.948 43 K CA -2.074 54.387 56.287 0.289 0.000 0.842 43 K CB 2.720 35.296 32.500 0.127 0.000 1.392 43 K HN 0.167 nan 8.250 nan 0.000 0.436 44 P HA 0.052 nan 4.420 nan 0.000 0.276 44 P C -0.506 176.772 177.300 -0.037 0.000 1.261 44 P CA -0.222 62.846 63.100 -0.053 0.000 0.800 44 P CB 0.557 32.010 31.700 -0.413 0.000 1.066 54 D N 1.179 121.556 120.400 -0.037 0.000 2.193 54 D HA 0.239 4.878 4.640 -0.000 0.000 0.249 54 D C 0.015 176.292 176.300 -0.038 0.000 1.034 54 D CA -0.503 53.471 54.000 -0.042 0.000 0.902 54 D CB 1.686 42.463 40.800 -0.038 0.000 1.182 54 D HN -0.009 nan 8.370 nan 0.000 0.436 55 V N 0.160 120.050 119.914 -0.041 0.000 2.432 55 V HA 0.550 4.670 4.120 -0.000 0.000 0.271 55 V C 0.182 176.247 176.094 -0.048 0.000 1.046 55 V CA -0.783 61.494 62.300 -0.038 0.000 0.945 55 V CB 0.517 32.321 31.823 -0.031 0.000 0.992 55 V HN 0.348 nan 8.190 nan 0.000 0.471 56 V N 1.752 121.627 119.914 -0.066 0.000 2.715 56 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 56 V C 0.040 176.062 176.094 -0.121 0.000 1.054 56 V CA -0.401 61.851 62.300 -0.079 0.000 0.928 56 V CB 1.528 33.303 31.823 -0.079 0.000 1.007 56 V HN 1.001 nan 8.190 nan 0.000 0.437 57 S N 2.352 117.999 115.700 -0.088 0.000 2.509 57 S HA 0.500 4.970 4.470 -0.000 0.000 0.297 57 S C 0.079 174.648 174.600 -0.052 0.000 1.118 57 S CA -0.592 57.560 58.200 -0.081 0.000 1.074 57 S CB 0.454 63.650 63.200 -0.008 0.000 1.038 57 S HN 0.914 nan 8.310 nan 0.000 0.498 61 E N 1.736 121.941 120.200 0.009 0.000 2.458 61 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 61 E C 0.037 176.628 176.600 -0.014 0.000 1.097 61 E CA 0.613 57.011 56.400 -0.002 0.000 0.973 61 E CB 0.693 30.392 29.700 -0.001 0.000 0.963 61 E HN 0.746 nan 8.360 nan 0.000 0.451 62 K N 0.108 120.497 120.400 -0.018 0.000 2.551 62 K HA 0.568 4.888 4.320 -0.000 0.000 0.269 62 K C -0.650 175.931 176.600 -0.030 0.000 0.949 62 K CA -0.952 55.318 56.287 -0.027 0.000 0.849 62 K CB 1.993 34.476 32.500 -0.027 0.000 1.411 62 K HN 0.074 nan 8.250 nan 0.000 0.432 63 E N 1.536 121.713 120.200 -0.038 0.000 2.314 63 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 63 E C -0.979 175.586 176.600 -0.058 0.000 0.884 63 E CA -0.836 55.536 56.400 -0.046 0.000 0.753 63 E CB 2.149 31.821 29.700 -0.048 0.000 1.213 63 E HN 0.461 nan 8.360 nan 0.000 0.432 64 Q N 0.542 120.303 119.800 -0.065 0.000 2.361 64 Q HA 0.480 4.820 4.340 -0.000 0.000 0.276 64 Q C -0.430 175.503 176.000 -0.112 0.000 1.022 64 Q CA 0.111 55.866 55.803 -0.080 0.000 0.898 64 Q CB 0.989 29.679 28.738 -0.080 0.000 1.246 64 Q HN 0.558 nan 8.270 nan 0.000 0.410 65 A N 1.503 124.251 122.820 -0.121 0.000 2.594 65 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 65 A C -1.247 176.229 177.584 -0.180 0.000 1.105 65 A CA -0.665 51.270 52.037 -0.169 0.000 0.694 65 A CB 1.586 20.521 19.000 -0.109 0.000 1.291 65 A HN 0.356 nan 8.150 nan 0.000 0.410 66 V N 1.630 121.389 119.914 -0.259 0.000 2.328 66 V HA 0.569 4.689 4.120 -0.000 0.000 0.278 66 V C 0.768 176.833 176.094 -0.049 0.000 1.021 66 V CA -0.130 62.031 62.300 -0.232 0.000 0.838 66 V CB 0.823 32.398 31.823 -0.413 0.000 0.999 66 V HN 1.302 nan 8.190 nan 0.000 0.447 67 A N 7.313 130.113 122.820 -0.033 0.000 2.440 67 A HA 0.728 5.048 4.320 -0.000 0.000 0.251 67 A C -0.158 177.483 177.584 0.094 0.000 1.089 67 A CA -0.060 52.008 52.037 0.052 0.000 0.779 67 A CB 0.010 19.024 19.000 0.025 0.000 1.022 67 A HN 0.988 nan 8.150 nan 0.000 0.492 68 I N -1.095 119.588 120.570 0.188 0.000 2.686 68 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 68 I C 0.239 176.481 176.117 0.208 0.000 1.114 68 I CA -0.994 60.449 61.300 0.238 0.000 1.038 68 I CB 2.299 40.465 38.000 0.277 0.000 1.238 68 I HN 0.641 nan 8.210 nan 0.000 0.420 69 K N 2.531 123.032 120.400 0.167 0.000 2.217 69 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 69 K C -0.115 176.552 176.600 0.113 0.000 1.051 69 K CA 1.184 57.529 56.287 0.096 0.000 0.952 69 K CB -0.215 32.328 32.500 0.073 0.000 0.736 69 K HN 0.869 nan 8.250 nan 0.000 0.453 70 N N -2.794 116.030 118.700 0.205 0.000 3.106 70 N HA 0.122 4.862 4.740 -0.000 0.000 0.253 70 N C -0.031 175.651 175.510 0.286 0.000 1.506 70 N CA -0.652 52.551 53.050 0.255 0.000 0.876 70 N CB 0.921 39.486 38.487 0.129 0.000 1.452 70 N HN -0.351 nan 8.380 nan 0.000 0.542 71 S N -0.456 115.386 115.700 0.237 0.000 2.356 71 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 71 S C 1.558 176.099 174.600 -0.098 0.000 1.032 71 S CA 0.815 59.001 58.200 -0.023 0.000 1.005 71 S CB -0.402 62.791 63.200 -0.013 0.000 0.867 71 S HN 0.423 nan 8.310 nan 0.000 0.449 72 R N 1.403 121.881 120.500 -0.037 0.000 2.117 72 R HA -0.091 4.249 4.340 -0.000 0.000 0.243 72 R C 1.957 178.214 176.300 -0.073 0.000 1.143 72 R CA 1.150 57.215 56.100 -0.058 0.000 0.968 72 R CB -0.676 29.608 30.300 -0.028 0.000 0.863 72 R HN 0.605 nan 8.270 nan 0.000 0.444 73 E N 0.381 120.562 120.200 -0.032 0.000 2.331 73 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 73 E C 1.991 178.563 176.600 -0.047 0.000 1.008 73 E CA 0.614 57.012 56.400 -0.003 0.000 0.843 73 E CB -0.184 29.598 29.700 0.136 0.000 0.761 73 E HN 0.395 nan 8.360 nan 0.000 0.507 74 I N 0.867 121.293 120.570 -0.239 0.000 2.179 74 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 74 I C 2.311 178.295 176.117 -0.220 0.000 1.088 74 I CA 1.176 62.169 61.300 -0.512 0.000 1.357 74 I CB -0.257 37.395 38.000 -0.580 0.000 1.051 74 I HN 0.132 nan 8.210 nan 0.000 0.409 75 L N 0.444 121.573 121.223 -0.156 0.000 2.191 75 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 75 L C 2.574 179.466 176.870 0.037 0.000 1.103 75 L CA 1.173 55.973 54.840 -0.066 0.000 0.769 75 L CB -0.571 41.422 42.059 -0.110 0.000 0.908 75 L HN 0.262 nan 8.230 nan 0.000 0.438 76 K N -0.253 120.130 120.400 -0.028 0.000 2.062 76 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 76 K C 1.904 178.466 176.600 -0.063 0.000 1.051 76 K CA 1.338 57.571 56.287 -0.089 0.000 0.941 76 K CB 0.007 32.375 32.500 -0.220 0.000 0.719 76 K HN 0.169 nan 8.250 nan 0.000 0.440 77 Y N -0.503 119.851 120.300 0.091 0.000 2.523 77 Y HA 0.063 4.613 4.550 0.000 0.000 0.279 77 Y C 0.372 176.429 175.900 0.262 0.000 1.139 77 Y CA -0.359 57.854 58.100 0.189 0.000 1.296 77 Y CB -0.006 38.652 38.460 0.330 0.000 1.045 77 Y HN -0.037 nan 8.280 nan 0.000 0.538 78 F N 2.726 122.799 119.950 0.205 0.000 2.578 78 F HA 0.111 4.638 4.527 -0.000 0.000 0.376 78 F C 0.144 176.008 175.800 0.107 0.000 1.085 78 F CA -0.532 57.562 58.000 0.158 0.000 1.260 78 F CB 0.348 39.377 39.000 0.049 0.000 1.095 78 F HN 0.042 nan 8.300 nan 0.000 0.573 79 E N 5.406 125.232 120.200 -0.623 0.000 2.165 79 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 79 E C 0.396 176.474 176.600 -0.869 0.000 0.889 79 E CA -0.525 55.571 56.400 -0.506 0.000 0.756 79 E CB 1.417 30.971 29.700 -0.242 0.000 1.131 79 E HN 0.694 nan 8.360 nan 0.000 0.411 80 E N 1.613 121.484 120.200 -0.549 0.000 2.333 80 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 80 E C 1.037 177.493 176.600 -0.240 0.000 1.010 80 E CA 0.714 56.909 56.400 -0.342 0.000 0.841 80 E CB 0.175 29.827 29.700 -0.080 0.000 0.757 80 E HN 0.466 nan 8.360 nan 0.000 0.508 81 D N 0.810 121.067 120.400 -0.238 0.000 2.183 81 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 81 D C 0.816 177.031 176.300 -0.141 0.000 0.969 81 D CA 0.667 54.580 54.000 -0.145 0.000 0.842 81 D CB 0.059 40.788 40.800 -0.118 0.000 0.957 81 D HN 0.140 nan 8.370 nan 0.000 0.484 82 T N -0.605 113.819 114.554 -0.217 0.000 2.919 82 T HA 0.085 4.435 4.350 -0.000 0.000 0.302 82 T C 0.901 175.573 174.700 -0.048 0.000 1.031 82 T CA -0.254 61.767 62.100 -0.131 0.000 1.127 82 T CB 1.471 70.261 68.868 -0.130 0.000 0.952 82 T HN -0.136 nan 8.240 nan 0.000 0.540 83 E N 2.191 122.376 120.200 -0.025 0.000 2.307 83 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 83 E C 0.184 176.762 176.600 -0.035 0.000 0.975 83 E CA 0.382 56.774 56.400 -0.013 0.000 0.878 83 E CB 0.633 30.323 29.700 -0.016 0.000 0.845 83 E HN 0.566 nan 8.360 nan 0.000 0.488 84 V N 2.594 122.489 119.914 -0.031 0.000 2.588 84 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 84 V C -0.396 175.696 176.094 -0.004 0.000 1.042 84 V CA -0.692 61.574 62.300 -0.056 0.000 0.877 84 V CB 2.486 34.270 31.823 -0.065 0.000 0.996 84 V HN 0.002 nan 8.190 nan 0.000 0.425 85 I N 3.741 124.317 120.570 0.010 0.000 2.378 85 I HA 0.719 4.889 4.170 -0.000 0.000 0.291 85 I C 0.281 176.422 176.117 0.039 0.000 0.992 85 I CA -0.352 61.002 61.300 0.090 0.000 1.154 85 I CB 1.689 39.784 38.000 0.158 0.000 1.315 85 I HN 0.748 nan 8.210 nan 0.000 0.448 86 A N 8.168 131.011 122.820 0.039 0.000 2.331 86 A HA 0.873 5.193 4.320 -0.000 0.000 0.320 86 A C -0.619 177.008 177.584 0.072 0.000 1.138 86 A CA -0.479 51.571 52.037 0.021 0.000 0.790 86 A CB 0.971 19.959 19.000 -0.019 0.000 1.206 86 A HN 0.620 nan 8.150 nan 0.000 0.470 87 I N 1.984 122.593 120.570 0.065 0.000 2.466 87 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 87 I C -0.845 175.328 176.117 0.093 0.000 1.026 87 I CA -0.602 60.754 61.300 0.094 0.000 1.078 87 I CB 2.083 40.085 38.000 0.003 0.000 1.249 87 I HN 0.616 nan 8.210 nan 0.000 0.429 88 D N 3.913 124.394 120.400 0.135 0.000 2.385 88 D HA 0.265 4.905 4.640 -0.000 0.000 0.254 88 D C -0.051 176.342 176.300 0.154 0.000 1.053 88 D CA -0.001 54.061 54.000 0.102 0.000 0.992 88 D CB 1.044 41.880 40.800 0.060 0.000 1.145 88 D HN 0.563 nan 8.370 nan 0.000 0.523 89 E N -0.030 120.202 120.200 0.052 0.000 2.238 89 E HA -0.181 4.169 4.350 -0.000 0.000 0.219 89 E C 1.091 177.695 176.600 0.007 0.000 1.275 89 E CA -0.091 56.299 56.400 -0.018 0.000 0.714 89 E CB -1.248 28.496 29.700 0.074 0.000 1.154 89 E HN 0.209 nan 8.360 nan 0.000 0.363 90 V N 0.815 120.764 119.914 0.059 0.000 2.568 90 V HA -0.323 3.796 4.120 -0.000 0.000 0.253 90 V C 2.719 178.811 176.094 -0.003 0.000 1.072 90 V CA 2.283 64.697 62.300 0.190 0.000 1.084 90 V CB -0.519 31.353 31.823 0.083 0.000 0.676 90 V HN 0.547 nan 8.190 nan 0.000 0.469 91 Q N -0.401 119.182 119.800 -0.362 0.000 2.443 91 Q HA -0.209 4.131 4.340 -0.000 0.000 0.213 91 Q C 1.754 177.367 176.000 -0.645 0.000 0.982 91 Q CA 1.877 57.274 55.803 -0.676 0.000 0.894 91 Q CB -0.594 27.364 28.738 -1.300 0.000 0.947 91 Q HN 0.554 nan 8.270 nan 0.000 0.480 92 F N -0.181 119.571 119.950 -0.330 0.000 2.698 92 F HA 0.276 4.803 4.527 -0.000 0.000 0.295 92 F C 0.619 176.231 175.800 -0.313 0.000 1.124 92 F CA -0.888 56.908 58.000 -0.341 0.000 1.426 92 F CB -0.095 38.658 39.000 -0.411 0.000 1.120 92 F HN -0.144 nan 8.300 nan 0.000 0.583 93 F N 1.254 121.251 119.950 0.077 0.000 2.410 93 F HA 0.217 4.744 4.527 -0.000 0.000 0.334 93 F C 0.930 176.748 175.800 0.031 0.000 1.134 93 F CA -1.507 56.520 58.000 0.044 0.000 1.227 93 F CB 0.065 39.070 39.000 0.007 0.000 1.194 93 F HN -0.034 nan 8.300 nan 0.000 0.571 94 D N -0.251 120.286 120.400 0.229 0.000 2.384 94 D HA 0.003 4.643 4.640 -0.000 0.000 0.244 94 D C 0.377 176.743 176.300 0.110 0.000 1.251 94 D CA -0.320 53.760 54.000 0.134 0.000 0.961 94 D CB 0.449 41.310 40.800 0.101 0.000 1.116 94 D HN 0.406 nan 8.370 nan 0.000 0.484 95 D N -0.460 119.984 120.400 0.072 0.000 2.351 95 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 95 D C 1.250 177.564 176.300 0.023 0.000 0.968 95 D CA 0.718 54.746 54.000 0.047 0.000 0.899 95 D CB -0.045 40.779 40.800 0.039 0.000 0.907 95 D HN 0.581 nan 8.370 nan 0.000 0.514 96 E N 0.490 120.702 120.200 0.020 0.000 2.268 96 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 96 E C 2.159 178.734 176.600 -0.041 0.000 0.995 96 E CA -0.045 56.349 56.400 -0.010 0.000 0.836 96 E CB 0.054 29.748 29.700 -0.010 0.000 0.763 96 E HN 0.331 nan 8.360 nan 0.000 0.491 97 I N 0.834 121.380 120.570 -0.039 0.000 2.423 97 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 97 I C 1.932 177.992 176.117 -0.094 0.000 1.151 97 I CA 0.744 61.980 61.300 -0.107 0.000 1.421 97 I CB 0.163 38.089 38.000 -0.125 0.000 1.079 97 I HN -0.043 nan 8.210 nan 0.000 0.431 98 V N 0.951 120.835 119.914 -0.051 0.000 2.270 98 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 98 V C 2.420 178.481 176.094 -0.055 0.000 1.043 98 V CA 2.362 64.636 62.300 -0.043 0.000 1.014 98 V CB -0.793 31.018 31.823 -0.018 0.000 0.645 98 V HN 0.546 nan 8.190 nan 0.000 0.447 99 E N 0.118 120.285 120.200 -0.053 0.000 2.077 99 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 99 E C 2.202 178.748 176.600 -0.090 0.000 0.989 99 E CA 1.524 57.888 56.400 -0.060 0.000 0.800 99 E CB -0.178 29.492 29.700 -0.050 0.000 0.746 99 E HN 0.613 nan 8.360 nan 0.000 0.452 100 I N 0.548 121.051 120.570 -0.111 0.000 2.163 100 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 100 I C 2.415 178.425 176.117 -0.178 0.000 1.085 100 I CA 0.832 62.036 61.300 -0.159 0.000 1.347 100 I CB -0.201 37.687 38.000 -0.187 0.000 1.044 100 I HN 0.087 nan 8.210 nan 0.000 0.408 101 V N 0.888 120.711 119.914 -0.152 0.000 2.358 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 101 V C 2.237 178.263 176.094 -0.114 0.000 1.047 101 V CA 1.846 64.062 62.300 -0.140 0.000 1.035 101 V CB -0.770 30.987 31.823 -0.110 0.000 0.658 101 V HN 0.443 nan 8.190 nan 0.000 0.452 102 N N 0.177 118.824 118.700 -0.087 0.000 2.166 102 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 102 N C 1.836 177.300 175.510 -0.078 0.000 1.019 102 N CA 1.099 54.111 53.050 -0.063 0.000 0.856 102 N CB -0.152 38.308 38.487 -0.045 0.000 0.993 102 N HN 0.312 nan 8.380 nan 0.000 0.426 103 K N 0.744 121.082 120.400 -0.104 0.000 2.057 103 K HA -0.009 4.310 4.320 -0.000 0.000 0.207 103 K C 2.137 178.649 176.600 -0.146 0.000 1.049 103 K CA 0.580 56.797 56.287 -0.116 0.000 0.931 103 K CB -0.435 31.983 32.500 -0.137 0.000 0.714 103 K HN 0.323 nan 8.250 nan 0.000 0.440 104 I N 0.928 121.382 120.570 -0.194 0.000 2.252 104 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 104 I C 2.427 178.462 176.117 -0.137 0.000 1.102 104 I CA 1.090 62.256 61.300 -0.223 0.000 1.385 104 I CB -0.361 37.475 38.000 -0.273 0.000 1.064 104 I HN 0.035 nan 8.210 nan 0.000 0.414 105 A N 0.328 123.078 122.820 -0.117 0.000 1.898 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 105 A C 2.208 179.771 177.584 -0.036 0.000 1.181 105 A CA 1.833 53.819 52.037 -0.084 0.000 0.620 105 A CB -0.491 18.481 19.000 -0.048 0.000 0.819 105 A HN 0.354 nan 8.150 nan 0.000 0.442 106 E N 0.679 120.855 120.200 -0.040 0.000 2.204 106 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 106 E C 2.062 178.644 176.600 -0.031 0.000 0.989 106 E CA 1.374 57.758 56.400 -0.027 0.000 0.824 106 E CB -0.316 29.363 29.700 -0.034 0.000 0.756 106 E HN 0.681 nan 8.360 nan 0.000 0.477 107 S N -1.428 114.247 115.700 -0.042 0.000 2.555 107 S HA 0.101 4.571 4.470 -0.000 0.000 0.230 107 S C 1.511 176.111 174.600 -0.001 0.000 0.978 107 S CA 0.613 58.801 58.200 -0.021 0.000 0.934 107 S CB -0.064 63.123 63.200 -0.021 0.000 0.766 107 S HN 0.449 nan 8.310 nan 0.000 0.533 108 G N 0.636 109.433 108.800 -0.005 0.000 2.131 108 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 108 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 108 G C -0.034 174.870 174.900 0.007 0.000 1.000 108 G CA -0.260 44.852 45.100 0.021 0.000 0.680 108 G HN 0.609 nan 8.290 nan 0.000 0.514 109 R N -0.745 119.722 120.500 -0.055 0.000 2.902 109 R HA 0.734 5.074 4.340 -0.000 0.000 0.258 109 R C 0.248 176.335 176.300 -0.354 0.000 1.071 109 R CA -1.018 55.007 56.100 -0.125 0.000 1.024 109 R CB 1.344 31.632 30.300 -0.020 0.000 1.184 109 R HN 0.198 nan 8.270 nan 0.000 0.492 110 R N 1.193 121.386 120.500 -0.511 0.000 2.312 110 R HA 0.396 4.736 4.340 -0.000 0.000 0.311 110 R C -1.310 174.711 176.300 -0.465 0.000 1.004 110 R CA -0.382 55.183 56.100 -0.892 0.000 0.902 110 R CB 1.143 30.797 30.300 -1.077 0.000 1.073 110 R HN 0.319 nan 8.270 nan 0.000 0.457 111 V N 6.693 126.354 119.914 -0.422 0.000 2.487 111 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 111 V C -0.111 175.914 176.094 -0.115 0.000 1.028 111 V CA -0.715 61.469 62.300 -0.193 0.000 0.860 111 V CB 1.729 33.467 31.823 -0.142 0.000 0.991 111 V HN 0.694 nan 8.190 nan 0.000 0.427 112 I N 3.976 124.514 120.570 -0.054 0.000 2.355 112 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 112 I C -0.501 175.622 176.117 0.011 0.000 0.999 112 I CA -0.152 61.150 61.300 0.002 0.000 1.163 112 I CB 1.384 39.389 38.000 0.009 0.000 1.316 112 I HN 0.511 nan 8.210 nan 0.000 0.454 113 C N 5.225 124.539 119.300 0.023 0.000 2.382 113 C HA 0.891 5.351 4.460 -0.000 0.000 0.327 113 C C 0.480 175.484 174.990 0.024 0.000 1.250 113 C CA -0.460 58.568 59.018 0.017 0.000 1.707 113 C CB 0.970 28.713 27.740 0.004 0.000 2.272 113 C HN 0.845 nan 8.230 nan 0.000 0.506 114 A N 2.177 125.008 122.820 0.019 0.000 2.371 114 A HA 1.020 5.340 4.320 -0.000 0.000 0.311 114 A C -0.258 177.315 177.584 -0.020 0.000 1.068 114 A CA 0.056 52.096 52.037 0.006 0.000 0.744 114 A CB 1.364 20.367 19.000 0.007 0.000 1.239 114 A HN 1.636 nan 8.150 nan 0.000 0.435 115 G N 0.201 108.972 108.800 -0.049 0.000 2.387 115 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 115 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 115 G C -1.187 173.639 174.900 -0.124 0.000 1.509 115 G CA -0.955 44.073 45.100 -0.119 0.000 0.806 115 G HN 0.795 nan 8.290 nan 0.000 0.546 116 L N 1.616 122.718 121.223 -0.202 0.000 2.485 116 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 116 L C 0.649 177.496 176.870 -0.039 0.000 1.207 116 L CA -0.500 54.272 54.840 -0.114 0.000 0.855 116 L CB 0.291 42.277 42.059 -0.122 0.000 1.114 116 L HN 0.752 nan 8.230 nan 0.000 0.485 120 F N -0.101 119.857 119.950 0.014 0.000 2.408 120 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 120 F C 1.658 177.600 175.800 0.237 0.000 1.090 120 F CA 0.711 58.821 58.000 0.184 0.000 1.427 120 F CB -0.421 38.733 39.000 0.255 0.000 1.070 120 F HN 0.168 nan 8.300 nan 0.000 0.549 121 R N 0.685 120.752 120.500 -0.721 0.000 2.297 121 R HA 0.266 4.606 4.340 -0.000 0.000 0.197 121 R C 1.594 177.878 176.300 -0.026 0.000 0.943 121 R CA 0.539 56.373 56.100 -0.444 0.000 1.038 121 R CB -0.299 29.667 30.300 -0.556 0.000 0.957 121 R HN 0.542 nan 8.270 nan 0.000 0.484 122 G N 1.421 110.224 108.800 0.005 0.000 2.132 122 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.234 122 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.234 122 G C -0.267 174.631 174.900 -0.004 0.000 0.989 122 G CA -0.199 44.924 45.100 0.039 0.000 0.676 122 G HN 0.052 nan 8.290 nan 0.000 0.522 123 K N 0.439 120.805 120.400 -0.056 0.000 2.130 123 K HA 0.486 4.806 4.320 -0.000 0.000 0.268 123 K C -2.470 174.108 176.600 -0.037 0.000 0.983 123 K CA -2.318 53.945 56.287 -0.039 0.000 0.893 123 K CB 1.049 33.520 32.500 -0.050 0.000 1.066 123 K HN -0.028 nan 8.250 nan 0.000 0.450 124 P HA -0.067 nan 4.420 nan 0.000 0.258 124 P C -0.664 176.701 177.300 0.109 0.000 1.172 124 P CA 0.309 63.444 63.100 0.059 0.000 0.762 124 P CB 0.084 31.814 31.700 0.050 0.000 0.764 125 F N 4.549 124.489 119.950 -0.018 0.000 2.391 125 F HA 0.464 4.991 4.527 -0.000 0.000 0.359 125 F C 1.368 177.153 175.800 -0.025 0.000 1.122 125 F CA -0.232 57.751 58.000 -0.029 0.000 1.120 125 F CB -0.107 38.856 39.000 -0.063 0.000 1.142 125 F HN 0.641 nan 8.300 nan 0.000 0.483 126 G N 7.780 116.841 108.800 0.435 0.000 2.652 126 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.318 126 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.318 126 G C -1.585 173.372 174.900 0.094 0.000 1.295 126 G CA 0.248 45.459 45.100 0.186 0.000 0.999 126 G HN 0.487 nan 8.290 nan 0.000 0.548 127 P HA 0.109 nan 4.420 nan 0.000 0.224 127 P C 2.205 179.520 177.300 0.024 0.000 1.157 127 P CA 1.281 64.404 63.100 0.039 0.000 0.799 127 P CB 0.004 31.730 31.700 0.044 0.000 0.809 128 I N 1.194 121.769 120.570 0.008 0.000 2.143 128 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 128 I C -0.396 175.735 176.117 0.024 0.000 1.068 128 I CA 2.172 63.476 61.300 0.007 0.000 1.326 128 I CB -2.803 35.192 38.000 -0.009 0.000 1.028 128 I HN 0.060 nan 8.210 nan 0.000 0.412 129 P HA -0.161 nan 4.420 nan 0.000 0.215 129 P C 1.651 178.967 177.300 0.027 0.000 1.157 129 P CA 1.413 64.534 63.100 0.036 0.000 0.874 129 P CB 0.071 31.798 31.700 0.044 0.000 0.790 130 E N -0.933 119.282 120.200 0.026 0.000 2.106 130 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 130 E C 1.021 177.629 176.600 0.015 0.000 0.984 130 E CA 0.434 56.845 56.400 0.019 0.000 0.806 130 E CB -0.788 28.923 29.700 0.018 0.000 0.750 130 E HN 0.134 nan 8.360 nan 0.000 0.458 134 I N -0.907 119.669 120.570 0.010 0.000 3.427 134 I HA 0.666 4.836 4.170 -0.000 0.000 0.288 134 I C 0.982 177.107 176.117 0.014 0.000 1.249 134 I CA 0.337 61.642 61.300 0.008 0.000 1.421 134 I CB 0.021 38.024 38.000 0.005 0.000 1.086 134 I HN 0.318 nan 8.210 nan 0.000 0.448 135 A N 1.181 124.016 122.820 0.025 0.000 2.407 135 A HA 0.298 4.618 4.320 -0.000 0.000 0.248 135 A C 1.033 178.617 177.584 -0.001 0.000 1.082 135 A CA -0.168 51.897 52.037 0.047 0.000 0.785 135 A CB 0.250 19.298 19.000 0.081 0.000 1.020 135 A HN 0.391 nan 8.150 nan 0.000 0.489 136 E N 0.362 120.543 120.200 -0.032 0.000 2.158 136 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 136 E C -0.782 175.475 176.600 -0.571 0.000 0.982 136 E CA 1.119 57.328 56.400 -0.318 0.000 0.823 136 E CB -0.012 29.431 29.700 -0.428 0.000 0.766 136 E HN 0.605 nan 8.360 nan 0.000 0.468 137 F N -0.502 119.529 119.950 0.136 0.000 2.529 137 F HA 0.445 4.972 4.527 -0.000 0.000 0.320 137 F C -0.658 175.194 175.800 0.087 0.000 1.118 137 F CA -1.198 56.863 58.000 0.101 0.000 0.915 137 F CB 1.731 40.796 39.000 0.109 0.000 1.161 137 F HN -0.419 nan 8.300 nan 0.000 0.445 138 V N 2.934 122.986 119.914 0.231 0.000 2.482 138 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 138 V C -1.179 174.990 176.094 0.125 0.000 1.026 138 V CA -0.795 61.592 62.300 0.145 0.000 0.856 138 V CB 1.867 33.744 31.823 0.089 0.000 1.001 138 V HN 0.581 nan 8.190 nan 0.000 0.424 139 D N 4.047 124.510 120.400 0.104 0.000 2.440 139 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 139 D C -0.337 175.997 176.300 0.055 0.000 1.084 139 D CA -0.371 53.674 54.000 0.076 0.000 0.843 139 D CB 2.389 43.230 40.800 0.067 0.000 1.097 139 D HN 0.454 nan 8.370 nan 0.000 0.531 140 K N 3.661 124.090 120.400 0.047 0.000 2.253 140 K HA 0.412 4.732 4.320 -0.000 0.000 0.277 140 K C -0.060 176.559 176.600 0.033 0.000 1.053 140 K CA -0.541 55.768 56.287 0.036 0.000 0.892 140 K CB 0.558 33.077 32.500 0.032 0.000 1.102 140 K HN 0.486 nan 8.250 nan 0.000 0.469 141 I N 0.619 121.207 120.570 0.031 0.000 2.648 141 I HA 0.397 4.567 4.170 -0.000 0.000 0.304 141 I C -0.852 175.283 176.117 0.031 0.000 1.009 141 I CA -1.095 60.224 61.300 0.031 0.000 1.114 141 I CB 1.911 39.930 38.000 0.032 0.000 1.293 141 I HN 0.544 nan 8.210 nan 0.000 0.449 142 Q N 3.217 123.036 119.800 0.032 0.000 2.297 142 Q HA 0.806 5.146 4.340 -0.000 0.000 0.268 142 Q C -0.532 175.495 176.000 0.044 0.000 1.045 142 Q CA -1.000 54.823 55.803 0.034 0.000 0.861 142 Q CB 2.142 30.896 28.738 0.027 0.000 1.344 142 Q HN 0.876 nan 8.270 nan 0.000 0.452 143 A N 1.484 124.336 122.820 0.052 0.000 2.580 143 A HA 0.709 5.029 4.320 -0.000 0.000 0.275 143 A C -0.690 176.920 177.584 0.043 0.000 1.321 143 A CA -0.586 51.492 52.037 0.067 0.000 0.924 143 A CB 0.728 19.792 19.000 0.107 0.000 1.512 143 A HN 0.612 nan 8.150 nan 0.000 0.492 144 I N 0.161 120.751 120.570 0.032 0.000 2.404 144 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 144 I C 0.043 176.165 176.117 0.008 0.000 0.992 144 I CA -0.436 60.873 61.300 0.015 0.000 1.149 144 I CB 0.864 38.867 38.000 0.004 0.000 1.315 144 I HN 0.645 nan 8.210 nan 0.000 0.446 145 C N 7.340 126.648 119.300 0.012 0.000 2.651 145 C HA 0.119 4.579 4.460 -0.000 0.000 0.410 145 C C 2.049 177.039 174.990 0.000 0.000 1.372 145 C CA -0.394 58.632 59.018 0.015 0.000 1.707 145 C CB -0.665 27.089 27.740 0.022 0.000 2.501 145 C HN 0.688 nan 8.230 nan 0.000 0.598 146 V N 5.509 125.418 119.914 -0.009 0.000 3.241 146 V HA -0.020 4.100 4.120 -0.000 0.000 0.269 146 V C 1.446 177.535 176.094 -0.009 0.000 1.151 146 V CA 1.806 64.091 62.300 -0.025 0.000 1.158 146 V CB -0.873 30.923 31.823 -0.046 0.000 0.764 146 V HN 0.778 nan 8.190 nan 0.000 0.508 147 V N 0.341 120.258 119.914 0.005 0.000 2.581 147 V HA -0.052 4.068 4.120 -0.000 0.000 0.240 147 V C 2.372 178.470 176.094 0.006 0.000 1.054 147 V CA 1.630 63.935 62.300 0.008 0.000 1.076 147 V CB 0.401 32.235 31.823 0.019 0.000 0.748 147 V HN 0.840 nan 8.190 nan 0.000 0.474 148 C N -1.150 118.155 119.300 0.009 0.000 3.559 148 C HA 0.700 5.159 4.460 -0.000 0.000 0.314 148 C C 1.876 176.870 174.990 0.006 0.000 1.419 148 C CA 0.107 59.130 59.018 0.007 0.000 1.775 148 C CB 0.281 28.028 27.740 0.011 0.000 2.430 148 C HN 0.881 nan 8.230 nan 0.000 0.686 149 G N 1.795 110.598 108.800 0.005 0.000 2.225 149 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 149 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 149 G C -0.133 174.771 174.900 0.007 0.000 0.988 149 G CA 0.402 45.504 45.100 0.003 0.000 0.625 149 G HN 0.731 nan 8.290 nan 0.000 0.527 150 N N 1.475 120.181 118.700 0.010 0.000 2.347 150 N HA 0.428 5.168 4.740 -0.000 0.000 0.253 150 N C -2.640 172.879 175.510 0.014 0.000 1.274 150 N CA -1.357 51.701 53.050 0.012 0.000 0.941 150 N CB 0.588 39.083 38.487 0.013 0.000 1.200 150 N HN 0.049 nan 8.380 nan 0.000 0.514 151 P HA 0.022 nan 4.420 nan 0.000 0.264 151 P C -1.370 175.942 177.300 0.019 0.000 1.193 151 P CA 0.207 63.317 63.100 0.018 0.000 0.763 151 P CB 0.553 32.264 31.700 0.017 0.000 0.810 152 A N 2.826 125.660 122.820 0.023 0.000 2.301 152 A HA 0.510 4.830 4.320 -0.000 0.000 0.312 152 A C 0.926 178.520 177.584 0.017 0.000 1.182 152 A CA -0.005 52.046 52.037 0.023 0.000 0.826 152 A CB 0.148 19.169 19.000 0.035 0.000 1.134 152 A HN 0.589 nan 8.150 nan 0.000 0.501 153 T N -0.904 113.648 114.554 -0.004 0.000 3.058 153 T HA 0.319 4.669 4.350 -0.000 0.000 0.278 153 T C 0.405 175.069 174.700 -0.059 0.000 0.974 153 T CA -0.295 61.796 62.100 -0.016 0.000 0.893 153 T CB 0.105 68.966 68.868 -0.011 0.000 1.138 153 T HN 0.552 nan 8.240 nan 0.000 0.529 154 R N 0.979 121.412 120.500 -0.111 0.000 2.807 154 R HA 0.618 4.958 4.340 -0.000 0.000 0.276 154 R C -1.133 175.068 176.300 -0.164 0.000 0.979 154 R CA -0.549 55.386 56.100 -0.274 0.000 0.928 154 R CB 1.545 31.419 30.300 -0.710 0.000 1.191 154 R HN 0.079 nan 8.270 nan 0.000 0.471 155 T N 2.214 116.706 114.554 -0.104 0.000 2.749 155 T HA 0.187 4.536 4.350 -0.000 0.000 0.287 155 T C -0.139 174.745 174.700 0.307 0.000 0.970 155 T CA -0.432 61.742 62.100 0.122 0.000 0.980 155 T CB 1.192 70.147 68.868 0.146 0.000 0.924 155 T HN 0.266 nan 8.240 nan 0.000 0.456 156 Q N 3.042 123.068 119.800 0.377 0.000 2.278 156 Q HA 0.365 4.705 4.340 -0.000 0.000 0.257 156 Q C -0.284 175.950 176.000 0.391 0.000 0.928 156 Q CA -0.564 55.512 55.803 0.455 0.000 0.932 156 Q CB 0.745 29.683 28.738 0.334 0.000 1.221 156 Q HN 0.530 nan 8.270 nan 0.000 0.434 157 R N 4.449 125.159 120.500 0.350 0.000 2.312 157 R HA 0.552 4.892 4.340 -0.000 0.000 0.311 157 R C -1.226 175.023 176.300 -0.085 0.000 1.004 157 R CA -0.404 55.715 56.100 0.031 0.000 0.902 157 R CB 0.560 30.788 30.300 -0.119 0.000 1.073 157 R HN 0.724 nan 8.270 nan 0.000 0.457 158 L N 5.832 126.924 121.223 -0.217 0.000 2.381 158 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 158 L C -0.658 176.113 176.870 -0.164 0.000 0.997 158 L CA -0.915 53.845 54.840 -0.133 0.000 0.818 158 L CB 2.337 44.348 42.059 -0.080 0.000 1.310 158 L HN 0.596 nan 8.230 nan 0.000 0.416 159 I N 2.469 122.983 120.570 -0.093 0.000 2.439 159 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 159 I C 0.070 176.165 176.117 -0.036 0.000 1.021 159 I CA -0.400 60.855 61.300 -0.075 0.000 1.091 159 I CB 1.535 39.505 38.000 -0.050 0.000 1.242 159 I HN 0.763 nan 8.210 nan 0.000 0.439 160 N N 4.138 122.815 118.700 -0.038 0.000 2.753 160 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 160 N C 0.951 176.451 175.510 -0.018 0.000 1.097 160 N CA 0.550 53.588 53.050 -0.021 0.000 0.786 160 N CB -0.629 37.854 38.487 -0.007 0.000 1.137 160 N HN 1.155 nan 8.380 nan 0.000 0.566 161 G N -0.510 108.273 108.800 -0.029 0.000 2.157 161 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 161 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 161 G C -0.129 174.761 174.900 -0.017 0.000 0.979 161 G CA 0.861 45.947 45.100 -0.023 0.000 0.650 161 G HN 0.437 nan 8.290 nan 0.000 0.529 162 K N 1.002 121.393 120.400 -0.014 0.000 2.318 162 K HA 0.570 4.890 4.320 -0.000 0.000 0.249 162 K C -2.536 174.055 176.600 -0.015 0.000 0.942 162 K CA -2.242 54.040 56.287 -0.009 0.000 0.808 162 K CB 2.693 35.199 32.500 0.010 0.000 1.189 162 K HN -0.019 nan 8.250 nan 0.000 0.428 163 P HA -0.052 nan 4.420 nan 0.000 0.264 163 P C -0.833 176.452 177.300 -0.025 0.000 1.193 163 P CA 0.020 63.096 63.100 -0.039 0.000 0.763 163 P CB 0.746 32.394 31.700 -0.088 0.000 0.810 164 A N 4.232 127.077 122.820 0.041 0.000 2.386 164 A HA 0.392 4.712 4.320 -0.000 0.000 0.248 164 A C 0.031 177.745 177.584 0.216 0.000 1.082 164 A CA -0.272 51.851 52.037 0.143 0.000 0.789 164 A CB -0.305 18.716 19.000 0.036 0.000 1.025 164 A HN 0.408 nan 8.150 nan 0.000 0.490 165 F N -0.199 119.846 119.950 0.159 0.000 2.403 165 F HA 0.275 4.802 4.527 -0.000 0.000 0.320 165 F C 1.327 177.284 175.800 0.262 0.000 1.176 165 F CA 0.446 58.551 58.000 0.176 0.000 1.206 165 F CB 0.295 39.365 39.000 0.118 0.000 1.235 165 F HN 0.743 nan 8.300 nan 0.000 0.565 166 Y N 1.292 121.733 120.300 0.234 0.000 2.049 166 Y HA -0.229 4.321 4.550 -0.000 0.000 0.277 166 Y C 1.272 177.256 175.900 0.140 0.000 1.143 166 Y CA 1.874 60.028 58.100 0.089 0.000 1.115 166 Y CB -0.598 37.876 38.460 0.023 0.000 0.975 166 Y HN 0.540 nan 8.280 nan 0.000 0.487 167 D N 1.039 121.539 120.400 0.165 0.000 2.856 167 D HA 0.030 4.670 4.640 -0.000 0.000 0.242 167 D C -0.790 175.559 176.300 0.083 0.000 1.226 167 D CA 0.310 54.332 54.000 0.038 0.000 0.855 167 D CB -0.486 40.389 40.800 0.125 0.000 1.065 167 D HN 0.212 nan 8.370 nan 0.000 0.462 168 D N 1.166 121.658 120.400 0.153 0.000 2.392 168 D HA 0.180 4.819 4.640 -0.000 0.000 0.228 168 D C -2.043 174.335 176.300 0.129 0.000 1.074 168 D CA -2.017 52.076 54.000 0.156 0.000 0.838 168 D CB 1.438 42.375 40.800 0.229 0.000 1.067 168 D HN -0.031 nan 8.370 nan 0.000 0.511 169 P HA 0.072 nan 4.420 nan 0.000 0.291 169 P C -0.298 177.022 177.300 0.034 0.000 1.287 169 P CA -0.429 62.702 63.100 0.050 0.000 0.767 169 P CB 0.455 32.170 31.700 0.026 0.000 1.290 178 S N 2.203 117.725 115.700 -0.298 0.000 2.661 178 S HA 0.766 5.236 4.470 -0.000 0.000 0.285 178 S C -1.323 173.040 174.600 -0.396 0.000 1.138 178 S CA -0.688 57.371 58.200 -0.234 0.000 0.855 178 S CB 1.179 64.337 63.200 -0.071 0.000 1.136 178 S HN 0.399 nan 8.310 nan 0.000 0.484 179 Y N 0.240 120.601 120.300 0.103 0.000 2.512 179 Y HA 0.697 5.247 4.550 -0.000 0.000 0.348 179 Y C -0.115 175.910 175.900 0.209 0.000 0.990 179 Y CA -0.555 57.639 58.100 0.157 0.000 1.033 179 Y CB 2.207 40.773 38.460 0.177 0.000 1.259 179 Y HN 1.011 nan 8.280 nan 0.000 0.461 180 E N 0.639 121.065 120.200 0.376 0.000 2.388 180 E HA 0.806 5.156 4.350 -0.000 0.000 0.280 180 E C -1.864 174.872 176.600 0.228 0.000 1.019 180 E CA -1.374 55.154 56.400 0.213 0.000 0.806 180 E CB 1.643 31.376 29.700 0.056 0.000 1.246 180 E HN 0.662 nan 8.360 nan 0.000 0.443 181 A N 2.328 125.247 122.820 0.165 0.000 2.331 181 A HA 0.663 4.983 4.320 -0.000 0.000 0.283 181 A C -0.302 177.332 177.584 0.084 0.000 1.142 181 A CA -0.379 51.745 52.037 0.144 0.000 0.812 181 A CB 0.451 19.540 19.000 0.150 0.000 1.074 181 A HN 0.576 nan 8.150 nan 0.000 0.497 182 R N 0.364 120.908 120.500 0.073 0.000 2.836 182 R HA 0.503 4.843 4.340 -0.000 0.000 0.269 182 R C -0.430 175.890 176.300 0.034 0.000 1.010 182 R CA -0.605 55.536 56.100 0.069 0.000 0.930 182 R CB 1.554 31.937 30.300 0.137 0.000 1.218 182 R HN 1.000 nan 8.270 nan 0.000 0.473 183 C N -0.652 118.675 119.300 0.044 0.000 2.396 183 C HA 0.388 4.848 4.460 -0.000 0.000 0.359 183 C C 2.025 177.045 174.990 0.051 0.000 1.307 183 C CA -0.681 58.356 59.018 0.031 0.000 2.392 183 C CB 0.790 28.548 27.740 0.030 0.000 2.245 183 C HN 1.037 nan 8.230 nan 0.000 0.615 184 R N 0.943 121.466 120.500 0.039 0.000 2.091 184 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 184 R C 2.241 178.590 176.300 0.081 0.000 1.136 184 R CA 2.140 58.278 56.100 0.062 0.000 0.959 184 R CB -0.430 29.893 30.300 0.038 0.000 0.856 184 R HN 0.898 nan 8.270 nan 0.000 0.437 185 K N -0.056 120.376 120.400 0.055 0.000 2.026 185 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 185 K C 1.812 178.444 176.600 0.052 0.000 1.048 185 K CA 1.844 58.157 56.287 0.043 0.000 0.929 185 K CB -0.099 32.418 32.500 0.028 0.000 0.713 185 K HN 0.315 nan 8.250 nan 0.000 0.439 186 C N 0.429 119.768 119.300 0.066 0.000 2.468 186 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 186 C C 1.093 176.147 174.990 0.106 0.000 1.400 186 C CA -0.422 58.636 59.018 0.067 0.000 1.770 186 C CB -1.327 26.448 27.740 0.058 0.000 1.905 186 C HN 0.471 nan 8.230 nan 0.000 0.519 187 H N 0.891 119.975 119.070 0.023 0.000 3.046 187 H HA 0.335 4.891 4.556 -0.000 0.000 0.303 187 H C -0.629 174.710 175.328 0.019 0.000 1.002 187 H CA 0.684 56.752 56.048 0.034 0.000 1.460 187 H CB 0.334 30.120 29.762 0.040 0.000 1.493 187 H HN 0.062 nan 8.280 nan 0.000 0.559 188 V N 6.702 126.453 119.914 -0.272 0.000 2.444 188 V HA 0.275 4.395 4.120 -0.000 0.000 0.294 188 V C -0.650 175.241 176.094 -0.339 0.000 1.022 188 V CA -0.814 61.337 62.300 -0.248 0.000 0.850 188 V CB 1.740 33.484 31.823 -0.131 0.000 0.992 188 V HN 0.612 nan 8.190 nan 0.000 0.426 189 V N 6.840 126.580 119.914 -0.290 0.000 2.327 189 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 189 V C -2.098 173.885 176.094 -0.184 0.000 1.019 189 V CA -1.275 60.899 62.300 -0.209 0.000 0.814 189 V CB 1.604 33.327 31.823 -0.166 0.000 1.040 189 V HN 0.779 nan 8.190 nan 0.000 0.440 190 P HA 0.321 nan 4.420 nan 0.000 0.276 190 P C -0.782 176.378 177.300 -0.234 0.000 1.230 190 P CA -0.038 62.827 63.100 -0.391 0.000 0.776 190 P CB 1.840 33.053 31.700 -0.812 0.000 0.888 191 Q N 0.000 119.768 119.800 -0.054 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.875 55.803 0.120 0.000 1.022 191 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481