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 3ofa_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 1.544 121.142 119.600 -0.005 0.000 2.331 2 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 2 M C 1.887 178.184 176.300 -0.005 0.000 1.072 2 M CA 1.704 57.002 55.300 -0.004 0.000 1.065 2 M CB -0.708 31.891 32.600 -0.002 0.000 1.392 2 M HN 0.588 nan 8.290 nan 0.000 0.427 3 Q N 0.114 119.911 119.800 -0.006 0.000 2.152 3 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 3 Q C 0.435 176.428 176.000 -0.010 0.000 0.985 3 Q CA 1.037 56.836 55.803 -0.007 0.000 0.863 3 Q CB -0.167 28.567 28.738 -0.008 0.000 0.904 3 Q HN 0.381 nan 8.270 nan 0.000 0.422 4 D N -0.979 119.413 120.400 -0.013 0.000 2.389 4 D HA 0.116 4.756 4.640 -0.000 0.000 0.256 4 D C -1.995 174.294 176.300 -0.017 0.000 1.239 4 D CA -2.270 51.719 54.000 -0.018 0.000 0.925 4 D CB 1.365 42.150 40.800 -0.025 0.000 1.145 4 D HN -0.157 nan 8.370 nan 0.000 0.542 5 P HA -0.070 nan 4.420 nan 0.000 0.218 5 P C 1.529 178.820 177.300 -0.015 0.000 1.152 5 P CA 0.262 63.355 63.100 -0.011 0.000 0.826 5 P CB 0.611 32.306 31.700 -0.007 0.000 0.790 6 I N 0.513 121.070 120.570 -0.021 0.000 2.493 6 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 6 I C 2.408 178.504 176.117 -0.035 0.000 1.160 6 I CA 0.974 62.257 61.300 -0.028 0.000 1.445 6 I CB -2.052 35.926 38.000 -0.036 0.000 1.086 6 I HN -0.075 nan 8.210 nan 0.000 0.433 7 A N 0.030 122.828 122.820 -0.036 0.000 2.123 7 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 7 A C 2.123 179.690 177.584 -0.028 0.000 1.152 7 A CA 1.058 53.072 52.037 -0.038 0.000 0.728 7 A CB -0.369 18.607 19.000 -0.040 0.000 0.814 7 A HN 0.389 nan 8.150 nan 0.000 0.464 8 D N -0.425 119.963 120.400 -0.020 0.000 2.107 8 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 8 D C 1.954 178.248 176.300 -0.010 0.000 0.978 8 D CA 1.402 55.394 54.000 -0.013 0.000 0.852 8 D CB -0.262 40.533 40.800 -0.008 0.000 1.008 8 D HN 0.348 nan 8.370 nan 0.000 0.458 9 M N 0.686 120.281 119.600 -0.009 0.000 2.226 9 M HA -0.258 4.222 4.480 -0.000 0.000 0.257 9 M C 2.462 178.755 176.300 -0.011 0.000 1.070 9 M CA 1.532 56.830 55.300 -0.004 0.000 1.087 9 M CB -0.517 32.081 32.600 -0.003 0.000 1.278 9 M HN 0.093 nan 8.290 nan 0.000 0.426 10 L N -0.812 120.398 121.223 -0.023 0.000 2.034 10 L HA -0.315 4.025 4.340 -0.000 0.000 0.217 10 L C 2.534 179.386 176.870 -0.030 0.000 1.077 10 L CA 2.467 57.286 54.840 -0.035 0.000 0.769 10 L CB -1.144 40.887 42.059 -0.047 0.000 0.890 10 L HN 0.509 nan 8.230 nan 0.000 0.435 11 T N -1.459 113.080 114.554 -0.024 0.000 2.896 11 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 11 T C 1.988 176.682 174.700 -0.010 0.000 1.050 11 T CA 0.933 63.021 62.100 -0.019 0.000 1.140 11 T CB 0.043 68.901 68.868 -0.018 0.000 0.877 11 T HN 0.207 nan 8.240 nan 0.000 0.457 12 R N 0.031 120.528 120.500 -0.005 0.000 2.081 12 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 12 R C 2.328 178.634 176.300 0.010 0.000 1.131 12 R CA 1.300 57.403 56.100 0.005 0.000 0.960 12 R CB -0.322 29.983 30.300 0.009 0.000 0.856 12 R HN 0.434 nan 8.270 nan 0.000 0.436 13 I N 0.049 120.622 120.570 0.005 0.000 2.058 13 I HA -0.379 3.791 4.170 -0.000 0.000 0.235 13 I C 2.644 178.758 176.117 -0.005 0.000 1.053 13 I CA 1.660 62.964 61.300 0.006 0.000 1.313 13 I CB -0.392 37.604 38.000 -0.007 0.000 1.039 13 I HN 0.226 nan 8.210 nan 0.000 0.396 14 R N 1.209 121.696 120.500 -0.022 0.000 2.159 14 R HA -0.280 4.060 4.340 -0.000 0.000 0.249 14 R C 1.977 178.268 176.300 -0.015 0.000 1.136 14 R CA 2.712 58.794 56.100 -0.029 0.000 0.951 14 R CB -0.373 29.908 30.300 -0.031 0.000 0.876 14 R HN 0.361 nan 8.270 nan 0.000 0.440 15 N N -0.437 118.261 118.700 -0.004 0.000 2.309 15 N HA -0.051 4.689 4.740 -0.000 0.000 0.182 15 N C 1.504 177.028 175.510 0.022 0.000 1.018 15 N CA 1.279 54.333 53.050 0.007 0.000 0.876 15 N CB -0.570 37.922 38.487 0.008 0.000 0.972 15 N HN 0.475 nan 8.380 nan 0.000 0.434 16 G N 1.178 109.996 108.800 0.029 0.000 2.511 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 16 G C 1.358 176.306 174.900 0.080 0.000 1.218 16 G CA 0.547 45.682 45.100 0.058 0.000 0.788 16 G HN 0.208 nan 8.290 nan 0.000 0.560 17 Q N 0.591 120.412 119.800 0.035 0.000 2.062 17 Q HA -0.245 4.094 4.340 -0.000 0.000 0.209 17 Q C 3.050 179.048 176.000 -0.004 0.000 0.996 17 Q CA 1.730 57.508 55.803 -0.042 0.000 0.859 17 Q CB -0.958 27.700 28.738 -0.133 0.000 0.920 17 Q HN 0.424 nan 8.270 nan 0.000 0.415 18 A N 1.383 124.201 122.820 -0.002 0.000 1.909 18 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 18 A C 2.111 179.722 177.584 0.045 0.000 1.223 18 A CA 2.588 54.632 52.037 0.012 0.000 0.658 18 A CB -0.829 18.177 19.000 0.009 0.000 0.831 18 A HN 0.447 nan 8.150 nan 0.000 0.462 19 A N -1.562 121.296 122.820 0.063 0.000 2.370 19 A HA 0.301 4.621 4.320 -0.000 0.000 0.238 19 A C 0.688 178.342 177.584 0.116 0.000 1.289 19 A CA 0.426 52.506 52.037 0.072 0.000 0.885 19 A CB -0.872 18.160 19.000 0.053 0.000 0.961 19 A HN 0.647 nan 8.150 nan 0.000 0.499 20 N N -0.317 118.504 118.700 0.201 0.000 2.696 20 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 20 N C -0.404 175.232 175.510 0.209 0.000 1.090 20 N CA 0.533 53.805 53.050 0.370 0.000 0.716 20 N CB -0.400 38.251 38.487 0.273 0.000 1.020 20 N HN 0.332 nan 8.380 nan 0.000 0.548 21 K N 1.036 121.553 120.400 0.195 0.000 2.312 21 K HA 0.296 4.616 4.320 -0.000 0.000 0.287 21 K C 0.806 177.485 176.600 0.131 0.000 1.062 21 K CA 0.173 56.522 56.287 0.103 0.000 0.934 21 K CB 1.083 33.631 32.500 0.081 0.000 1.027 21 K HN 0.260 nan 8.250 nan 0.000 0.478 22 A N 2.948 125.766 122.820 -0.002 0.000 2.208 22 A HA 0.194 4.514 4.320 -0.000 0.000 0.209 22 A C 0.525 178.134 177.584 0.041 0.000 1.161 22 A CA 0.673 52.700 52.037 -0.016 0.000 0.782 22 A CB 0.200 19.112 19.000 -0.146 0.000 0.816 22 A HN 0.570 nan 8.150 nan 0.000 0.477 23 A N -0.367 122.477 122.820 0.039 0.000 2.343 23 A HA 0.634 4.954 4.320 -0.000 0.000 0.308 23 A C -1.025 176.584 177.584 0.042 0.000 1.092 23 A CA -0.352 51.705 52.037 0.033 0.000 0.751 23 A CB 1.464 20.472 19.000 0.012 0.000 1.203 23 A HN 0.326 nan 8.150 nan 0.000 0.452 24 V N 2.485 122.424 119.914 0.043 0.000 2.588 24 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 24 V C 0.459 176.573 176.094 0.033 0.000 1.042 24 V CA 0.135 62.459 62.300 0.040 0.000 0.877 24 V CB 2.121 33.973 31.823 0.048 0.000 0.996 24 V HN 1.214 nan 8.190 nan 0.000 0.425 25 T N 2.514 117.084 114.554 0.027 0.000 2.841 25 T HA 0.962 5.312 4.350 -0.000 0.000 0.276 25 T C -0.539 174.175 174.700 0.024 0.000 1.003 25 T CA -0.707 61.408 62.100 0.025 0.000 0.995 25 T CB 2.113 70.993 68.868 0.019 0.000 1.260 25 T HN 1.421 nan 8.240 nan 0.000 0.581 26 M N -2.406 117.207 119.600 0.022 0.000 2.842 26 M HA 0.307 4.787 4.480 -0.000 0.000 0.197 26 M C -3.449 172.863 176.300 0.020 0.000 0.688 26 M CA -1.167 54.145 55.300 0.019 0.000 0.907 26 M CB -0.105 32.506 32.600 0.019 0.000 1.559 26 M HN 0.408 nan 8.290 nan 0.000 0.614 27 P HA 0.091 nan 4.420 nan 0.000 0.263 27 P C -0.629 176.682 177.300 0.018 0.000 1.175 27 P CA 0.419 63.528 63.100 0.016 0.000 0.761 27 P CB 0.815 32.522 31.700 0.011 0.000 0.794 28 S N 1.895 117.608 115.700 0.021 0.000 2.616 28 S HA 0.559 5.029 4.470 -0.000 0.000 0.277 28 S C -0.200 174.409 174.600 0.016 0.000 1.234 28 S CA -0.310 57.904 58.200 0.024 0.000 1.028 28 S CB 0.236 63.456 63.200 0.034 0.000 0.988 28 S HN 0.447 nan 8.310 nan 0.000 0.522 29 S N 2.282 117.990 115.700 0.013 0.000 2.570 29 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 29 S C 0.594 175.196 174.600 0.002 0.000 1.099 29 S CA -0.732 57.472 58.200 0.006 0.000 0.913 29 S CB 1.225 64.427 63.200 0.002 0.000 1.085 29 S HN 0.635 nan 8.310 nan 0.000 0.480 30 K N 1.316 121.715 120.400 -0.002 0.000 2.063 30 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 30 K C 1.789 178.379 176.600 -0.015 0.000 1.048 30 K CA 1.262 57.543 56.287 -0.010 0.000 0.928 30 K CB -0.949 31.546 32.500 -0.009 0.000 0.713 30 K HN 0.583 nan 8.250 nan 0.000 0.442 31 L N 1.827 123.044 121.223 -0.011 0.000 1.994 31 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 31 L C 1.914 178.776 176.870 -0.013 0.000 1.071 31 L CA 1.853 56.685 54.840 -0.012 0.000 0.745 31 L CB -0.661 41.393 42.059 -0.009 0.000 0.892 31 L HN 0.063 nan 8.230 nan 0.000 0.431 32 K N -0.930 119.466 120.400 -0.007 0.000 2.049 32 K HA -0.260 4.060 4.320 -0.000 0.000 0.219 32 K C 1.960 178.559 176.600 -0.002 0.000 1.056 32 K CA 2.269 58.556 56.287 -0.000 0.000 0.946 32 K CB -0.845 31.661 32.500 0.010 0.000 0.723 32 K HN 0.277 nan 8.250 nan 0.000 0.453 33 V N 1.202 121.109 119.914 -0.012 0.000 2.215 33 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 33 V C 2.400 178.453 176.094 -0.067 0.000 1.054 33 V CA 2.279 64.552 62.300 -0.045 0.000 1.012 33 V CB -0.888 30.890 31.823 -0.075 0.000 0.639 33 V HN 0.531 nan 8.190 nan 0.000 0.448 34 A N -0.667 122.117 122.820 -0.060 0.000 1.971 34 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 34 A C 2.101 179.664 177.584 -0.035 0.000 1.182 34 A CA 2.579 54.583 52.037 -0.055 0.000 0.649 34 A CB -0.666 18.312 19.000 -0.036 0.000 0.818 34 A HN 0.598 nan 8.150 nan 0.000 0.458 35 I N -0.859 119.699 120.570 -0.019 0.000 2.141 35 I HA -0.214 3.956 4.170 -0.000 0.000 0.236 35 I C 3.014 179.140 176.117 0.015 0.000 1.071 35 I CA 1.001 62.300 61.300 -0.002 0.000 1.345 35 I CB -0.673 37.325 38.000 -0.004 0.000 1.066 35 I HN 0.351 nan 8.210 nan 0.000 0.406 36 A N 1.182 124.015 122.820 0.022 0.000 1.997 36 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 36 A C 2.132 179.752 177.584 0.059 0.000 1.172 36 A CA 2.295 54.368 52.037 0.060 0.000 0.645 36 A CB -1.039 18.016 19.000 0.091 0.000 0.813 36 A HN 0.572 nan 8.150 nan 0.000 0.454 37 N N 0.399 119.090 118.700 -0.016 0.000 2.069 37 N HA -0.146 4.593 4.740 -0.000 0.000 0.191 37 N C 1.666 177.185 175.510 0.016 0.000 1.031 37 N CA 2.092 55.111 53.050 -0.051 0.000 0.852 37 N CB -0.351 38.058 38.487 -0.131 0.000 1.018 37 N HN 0.252 nan 8.380 nan 0.000 0.423 38 V N 1.762 121.693 119.914 0.028 0.000 2.427 38 V HA -0.154 3.965 4.120 -0.000 0.000 0.248 38 V C 2.575 178.739 176.094 0.117 0.000 1.051 38 V CA 0.956 63.292 62.300 0.059 0.000 1.048 38 V CB -0.440 31.418 31.823 0.059 0.000 0.666 38 V HN 0.267 nan 8.190 nan 0.000 0.456 39 L N -0.126 121.179 121.223 0.136 0.000 2.079 39 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 39 L C 2.539 179.519 176.870 0.183 0.000 1.081 39 L CA 1.928 56.898 54.840 0.217 0.000 0.752 39 L CB -0.651 41.502 42.059 0.157 0.000 0.896 39 L HN 0.329 nan 8.230 nan 0.000 0.433 40 K N 0.724 121.204 120.400 0.134 0.000 1.965 40 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 40 K C 1.378 178.015 176.600 0.062 0.000 1.042 40 K CA 1.496 57.853 56.287 0.116 0.000 0.950 40 K CB -0.016 32.586 32.500 0.170 0.000 0.733 40 K HN -0.045 nan 8.250 nan 0.000 0.441 41 E N 0.890 121.122 120.200 0.053 0.000 2.379 41 E HA -0.040 4.310 4.350 -0.000 0.000 0.209 41 E C -0.398 176.198 176.600 -0.008 0.000 1.284 41 E CA 0.343 56.754 56.400 0.019 0.000 1.333 41 E CB 0.167 29.879 29.700 0.020 0.000 1.307 41 E HN 0.231 nan 8.360 nan 0.000 0.441 42 E N -1.553 118.628 120.200 -0.031 0.000 2.753 42 E HA 0.171 4.521 4.350 -0.000 0.000 0.218 42 E C 0.857 177.250 176.600 -0.345 0.000 0.956 42 E CA 0.368 56.694 56.400 -0.123 0.000 1.244 42 E CB 0.960 30.657 29.700 -0.006 0.000 1.114 42 E HN 0.269 nan 8.360 nan 0.000 0.530 43 G N 1.166 109.835 108.800 -0.218 0.000 2.176 43 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 43 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 43 G C 0.757 175.518 174.900 -0.231 0.000 0.979 43 G CA 0.310 45.258 45.100 -0.253 0.000 0.641 43 G HN 0.249 nan 8.290 nan 0.000 0.530 44 F N 1.083 121.025 119.950 -0.014 0.000 2.604 44 F HA 0.366 4.893 4.527 -0.000 0.000 0.298 44 F C 1.646 177.446 175.800 0.000 0.000 1.131 44 F CA 1.145 59.136 58.000 -0.016 0.000 1.457 44 F CB -0.025 38.970 39.000 -0.009 0.000 1.095 44 F HN 0.510 nan 8.300 nan 0.000 0.574 45 I N -5.122 115.544 120.570 0.160 0.000 3.093 45 I HA 0.342 4.512 4.170 -0.000 0.000 0.308 45 I C 0.781 176.948 176.117 0.083 0.000 1.303 45 I CA -0.969 60.404 61.300 0.121 0.000 0.975 45 I CB 1.593 39.670 38.000 0.128 0.000 1.286 45 I HN -0.274 nan 8.210 nan 0.000 0.459 46 E N 1.249 121.492 120.200 0.073 0.000 2.015 46 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 46 E C -0.444 176.184 176.600 0.046 0.000 0.991 46 E CA 2.095 58.523 56.400 0.045 0.000 0.802 46 E CB 0.282 30.002 29.700 0.033 0.000 0.759 46 E HN 0.869 nan 8.360 nan 0.000 0.447 47 D N -2.030 118.398 120.400 0.046 0.000 2.742 47 D HA 0.005 4.645 4.640 -0.000 0.000 0.262 47 D C -0.055 176.277 176.300 0.053 0.000 1.240 47 D CA -0.518 53.517 54.000 0.058 0.000 0.752 47 D CB -0.299 40.460 40.800 -0.069 0.000 1.290 47 D HN 0.063 nan 8.370 nan 0.000 0.420 48 F N 0.224 120.190 119.950 0.025 0.000 1.996 48 F HA 0.629 5.156 4.527 -0.000 0.000 0.237 48 F C 0.375 176.187 175.800 0.019 0.000 1.004 48 F CA -0.138 57.876 58.000 0.023 0.000 1.200 48 F CB -0.058 38.954 39.000 0.020 0.000 1.887 48 F HN 0.544 nan 8.300 nan 0.000 0.532 49 K N -0.347 120.047 120.400 -0.010 0.000 2.778 49 K HA 0.188 4.508 4.320 -0.000 0.000 0.410 49 K C -2.203 174.451 176.600 0.091 0.000 1.395 49 K CA -0.182 56.030 56.287 -0.126 0.000 1.138 49 K CB 0.592 32.986 32.500 -0.177 0.000 1.438 49 K HN 0.696 nan 8.250 nan 0.000 0.442 50 V N 3.603 123.601 119.914 0.139 0.000 2.277 50 V HA 0.315 4.435 4.120 -0.000 0.000 0.269 50 V C -0.492 175.637 176.094 0.059 0.000 1.036 50 V CA -0.061 62.306 62.300 0.111 0.000 0.821 50 V CB 1.088 32.992 31.823 0.134 0.000 1.052 50 V HN 0.636 nan 8.190 nan 0.000 0.462 51 E N 5.089 125.311 120.200 0.037 0.000 2.464 51 E HA 0.542 4.892 4.350 -0.000 0.000 0.260 51 E C 0.372 176.984 176.600 0.021 0.000 1.318 51 E CA 0.250 56.662 56.400 0.020 0.000 1.571 51 E CB 0.828 30.533 29.700 0.008 0.000 1.525 51 E HN 0.878 nan 8.360 nan 0.000 0.449 52 G N -0.411 108.405 108.800 0.026 0.000 2.642 52 G HA2 0.319 4.279 3.960 -0.000 0.000 0.293 52 G HA3 0.319 4.279 3.960 -0.000 0.000 0.293 52 G C -0.342 174.570 174.900 0.020 0.000 1.341 52 G CA -0.536 44.576 45.100 0.021 0.000 0.916 52 G HN 0.044 nan 8.290 nan 0.000 0.474 53 D N -0.609 119.801 120.400 0.016 0.000 3.136 53 D HA 0.064 4.704 4.640 -0.000 0.000 0.254 53 D C 1.767 178.075 176.300 0.013 0.000 1.563 53 D CA 0.963 54.972 54.000 0.014 0.000 1.225 53 D CB 0.246 41.052 40.800 0.011 0.000 1.079 53 D HN 0.411 nan 8.370 nan 0.000 0.314 54 T N -0.298 114.263 114.554 0.011 0.000 3.037 54 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 54 T C 0.189 174.895 174.700 0.010 0.000 1.079 54 T CA 0.317 62.423 62.100 0.010 0.000 1.067 54 T CB 0.202 69.075 68.868 0.008 0.000 0.948 54 T HN -0.143 nan 8.240 nan 0.000 0.496 55 K N 2.464 122.870 120.400 0.011 0.000 2.762 55 K HA 0.381 4.701 4.320 -0.000 0.000 0.180 55 K C -2.895 173.714 176.600 0.014 0.000 1.067 55 K CA -1.698 54.596 56.287 0.011 0.000 0.973 55 K CB 1.587 34.093 32.500 0.010 0.000 1.290 55 K HN 0.139 nan 8.250 nan 0.000 0.604 56 P HA -0.149 nan 4.420 nan 0.000 0.259 56 P C -0.581 176.734 177.300 0.024 0.000 1.155 56 P CA 0.402 63.516 63.100 0.023 0.000 0.759 56 P CB 0.482 32.196 31.700 0.023 0.000 0.753 57 E N 3.737 123.954 120.200 0.028 0.000 2.683 57 E HA 0.194 4.544 4.350 -0.000 0.000 0.224 57 E C -0.644 175.978 176.600 0.036 0.000 1.046 57 E CA -0.524 55.892 56.400 0.027 0.000 0.811 57 E CB -0.180 29.532 29.700 0.020 0.000 1.296 57 E HN 0.272 nan 8.360 nan 0.000 0.421 58 L N 2.633 123.883 121.223 0.044 0.000 2.578 58 L HA 0.138 4.478 4.340 -0.000 0.000 0.279 58 L C -0.215 176.687 176.870 0.054 0.000 1.227 58 L CA 1.200 56.077 54.840 0.062 0.000 0.900 58 L CB 0.592 42.688 42.059 0.061 0.000 1.144 58 L HN 0.625 nan 8.230 nan 0.000 0.496 59 E N 6.285 126.521 120.200 0.060 0.000 2.246 59 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 59 E C -1.812 174.817 176.600 0.048 0.000 0.880 59 E CA -0.604 55.820 56.400 0.041 0.000 0.762 59 E CB 1.629 31.339 29.700 0.018 0.000 1.180 59 E HN 0.622 nan 8.360 nan 0.000 0.416 60 L N 2.795 124.049 121.223 0.051 0.000 2.329 60 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 60 L C -0.081 176.821 176.870 0.052 0.000 1.014 60 L CA -0.839 54.038 54.840 0.063 0.000 0.814 60 L CB 2.121 44.225 42.059 0.076 0.000 1.257 60 L HN 0.474 nan 8.230 nan 0.000 0.424 61 T N 3.811 118.395 114.554 0.051 0.000 2.781 61 T HA 0.352 4.702 4.350 -0.000 0.000 0.305 61 T C 0.207 174.962 174.700 0.093 0.000 1.001 61 T CA -0.604 61.527 62.100 0.051 0.000 0.950 61 T CB 0.622 69.502 68.868 0.020 0.000 0.955 61 T HN 0.143 nan 8.240 nan 0.000 0.471 62 L N 3.090 124.393 121.223 0.133 0.000 2.472 62 L HA 0.404 4.744 4.340 -0.000 0.000 0.260 62 L C 0.724 177.758 176.870 0.273 0.000 1.209 62 L CA 0.374 55.341 54.840 0.212 0.000 0.817 62 L CB 0.177 42.429 42.059 0.322 0.000 1.106 62 L HN 0.585 nan 8.230 nan 0.000 0.479 63 K N 1.739 122.308 120.400 0.281 0.000 2.324 63 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 63 K C -1.691 175.128 176.600 0.365 0.000 0.932 63 K CA -0.597 55.866 56.287 0.293 0.000 0.799 63 K CB 2.084 34.662 32.500 0.131 0.000 1.154 63 K HN 0.204 nan 8.250 nan 0.000 0.425 64 Y N 1.459 121.815 120.300 0.093 0.000 2.406 64 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 64 Y C -0.056 175.979 175.900 0.225 0.000 0.975 64 Y CA -1.126 57.051 58.100 0.128 0.000 1.056 64 Y CB 0.900 39.415 38.460 0.092 0.000 1.210 64 Y HN 0.550 nan 8.280 nan 0.000 0.448 65 F N 0.846 120.875 119.950 0.132 0.000 2.506 65 F HA 0.255 4.782 4.527 -0.000 0.000 0.215 65 F C 1.309 177.157 175.800 0.079 0.000 1.168 65 F CA 0.236 58.286 58.000 0.083 0.000 0.942 65 F CB -0.320 38.707 39.000 0.045 0.000 1.083 65 F HN 0.467 nan 8.300 nan 0.000 0.661 66 Q N 0.011 119.791 119.800 -0.033 0.000 2.668 66 Q HA 0.201 4.541 4.340 -0.000 0.000 0.441 66 Q C 1.373 177.392 176.000 0.032 0.000 1.115 66 Q CA 1.183 56.921 55.803 -0.108 0.000 0.690 66 Q CB -1.142 27.510 28.738 -0.143 0.000 4.428 66 Q HN 0.589 nan 8.270 nan 0.000 0.367 67 G N 0.064 108.877 108.800 0.022 0.000 3.295 67 G HA2 0.062 4.022 3.960 -0.000 0.000 0.231 67 G HA3 0.062 4.022 3.960 -0.000 0.000 0.231 67 G C -0.010 174.932 174.900 0.069 0.000 1.277 67 G CA 0.245 45.375 45.100 0.050 0.000 1.013 67 G HN -0.019 nan 8.290 nan 0.000 0.509 68 K N -1.413 119.040 120.400 0.087 0.000 2.430 68 K HA 0.661 4.981 4.320 -0.000 0.000 0.268 68 K C -0.432 176.159 176.600 -0.015 0.000 1.043 68 K CA -0.811 55.503 56.287 0.046 0.000 0.899 68 K CB 2.066 34.589 32.500 0.039 0.000 1.472 68 K HN 0.067 nan 8.250 nan 0.000 0.451 69 A N 0.370 123.089 122.820 -0.169 0.000 2.246 69 A HA 0.336 4.656 4.320 -0.000 0.000 0.291 69 A C 1.031 178.541 177.584 -0.122 0.000 1.103 69 A CA -0.340 51.471 52.037 -0.378 0.000 0.844 69 A CB 0.418 19.145 19.000 -0.454 0.000 1.136 69 A HN 0.366 nan 8.150 nan 0.000 0.500 70 V N -0.065 119.790 119.914 -0.098 0.000 2.535 70 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 70 V C 0.746 176.894 176.094 0.089 0.000 1.045 70 V CA 1.006 63.325 62.300 0.031 0.000 1.058 70 V CB -0.367 31.494 31.823 0.064 0.000 0.689 70 V HN 0.502 nan 8.190 nan 0.000 0.461 71 V N 1.531 121.455 119.914 0.017 0.000 2.352 71 V HA 0.125 4.245 4.120 -0.000 0.000 0.253 71 V C 1.404 177.465 176.094 -0.056 0.000 1.083 71 V CA 0.103 62.380 62.300 -0.038 0.000 0.993 71 V CB 0.307 32.068 31.823 -0.103 0.000 1.111 71 V HN 0.429 nan 8.190 nan 0.000 0.490 72 E N 3.430 123.615 120.200 -0.025 0.000 2.058 72 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 72 E C 0.899 177.474 176.600 -0.042 0.000 0.997 72 E CA 1.388 57.776 56.400 -0.020 0.000 0.801 72 E CB 0.239 29.942 29.700 0.006 0.000 0.746 72 E HN 0.906 nan 8.360 nan 0.000 0.450 73 S N -1.280 114.379 115.700 -0.069 0.000 2.543 73 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 73 S C -1.308 173.233 174.600 -0.097 0.000 1.149 73 S CA -1.005 57.156 58.200 -0.064 0.000 0.866 73 S CB 1.301 64.479 63.200 -0.037 0.000 1.111 73 S HN 0.144 nan 8.310 nan 0.000 0.457 74 I N 1.996 122.517 120.570 -0.081 0.000 2.595 74 I HA 0.467 4.637 4.170 -0.000 0.000 0.276 74 I C -1.400 174.684 176.117 -0.055 0.000 1.109 74 I CA -0.099 61.143 61.300 -0.096 0.000 1.084 74 I CB 1.496 39.419 38.000 -0.129 0.000 1.206 74 I HN 0.698 nan 8.210 nan 0.000 0.486 75 Q N 5.490 125.277 119.800 -0.022 0.000 2.245 75 Q HA 0.466 4.806 4.340 -0.000 0.000 0.256 75 Q C -0.372 175.585 176.000 -0.073 0.000 0.942 75 Q CA -0.481 55.310 55.803 -0.020 0.000 0.896 75 Q CB 2.185 30.945 28.738 0.038 0.000 1.272 75 Q HN 0.505 nan 8.270 nan 0.000 0.442 76 R N 2.024 122.470 120.500 -0.089 0.000 2.308 76 R HA 0.323 4.663 4.340 -0.000 0.000 0.305 76 R C -0.071 176.121 176.300 -0.180 0.000 1.053 76 R CA 0.073 56.094 56.100 -0.132 0.000 0.957 76 R CB 0.615 30.857 30.300 -0.096 0.000 1.022 76 R HN 0.443 nan 8.270 nan 0.000 0.461 77 V N 1.941 121.689 119.914 -0.278 0.000 4.182 77 V HA 0.103 4.223 4.120 -0.000 0.000 0.169 77 V C 0.720 176.681 176.094 -0.222 0.000 1.250 77 V CA -0.167 61.951 62.300 -0.303 0.000 1.451 77 V CB -0.519 30.994 31.823 -0.517 0.000 1.621 77 V HN 0.851 nan 8.190 nan 0.000 0.423 78 S N 1.773 117.322 115.700 -0.251 0.000 2.810 78 S HA -0.003 4.467 4.470 -0.000 0.000 0.329 78 S C -0.034 174.459 174.600 -0.178 0.000 1.231 78 S CA 0.262 58.317 58.200 -0.241 0.000 1.042 78 S CB -0.516 62.483 63.200 -0.336 0.000 0.756 78 S HN 0.639 nan 8.310 nan 0.000 0.504 79 R N 4.317 124.733 120.500 -0.139 0.000 2.799 79 R HA 0.552 4.892 4.340 -0.000 0.000 0.270 79 R C -2.443 173.815 176.300 -0.070 0.000 1.010 79 R CA -2.035 54.008 56.100 -0.094 0.000 0.916 79 R CB 0.443 30.696 30.300 -0.078 0.000 1.228 79 R HN 0.237 nan 8.270 nan 0.000 0.469 80 P HA -0.198 nan 4.420 nan 0.000 0.218 80 P C 0.920 178.207 177.300 -0.022 0.000 1.146 80 P CA 1.922 65.006 63.100 -0.027 0.000 0.813 80 P CB -0.013 31.675 31.700 -0.019 0.000 0.778 81 G N -0.910 107.873 108.800 -0.028 0.000 2.551 81 G HA2 0.053 4.013 3.960 -0.000 0.000 0.216 81 G HA3 0.053 4.013 3.960 -0.000 0.000 0.216 81 G C 0.721 175.606 174.900 -0.024 0.000 1.137 81 G CA 0.072 45.158 45.100 -0.022 0.000 0.798 81 G HN 0.321 nan 8.290 nan 0.000 0.536 82 L N 1.044 122.242 121.223 -0.042 0.000 2.409 82 L HA 0.342 4.682 4.340 -0.000 0.000 0.262 82 L C -0.859 175.953 176.870 -0.098 0.000 1.346 82 L CA -0.723 54.087 54.840 -0.050 0.000 0.848 82 L CB 0.613 42.643 42.059 -0.047 0.000 1.006 82 L HN -0.046 nan 8.230 nan 0.000 0.505 83 R N 2.700 123.137 120.500 -0.105 0.000 2.623 83 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 83 R C -0.431 175.628 176.300 -0.402 0.000 1.043 83 R CA -0.136 55.808 56.100 -0.259 0.000 1.083 83 R CB 1.005 31.214 30.300 -0.152 0.000 0.974 83 R HN 0.369 nan 8.270 nan 0.000 0.436 84 I N 4.246 124.422 120.570 -0.657 0.000 2.468 84 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 84 I C -0.876 174.884 176.117 -0.595 0.000 1.039 84 I CA -0.952 60.060 61.300 -0.480 0.000 1.074 84 I CB 1.072 38.913 38.000 -0.265 0.000 1.228 84 I HN 0.456 nan 8.210 nan 0.000 0.436 85 Y N 4.591 124.882 120.300 -0.015 0.000 2.391 85 Y HA 0.635 5.184 4.550 -0.000 0.000 0.341 85 Y C 0.089 175.989 175.900 0.000 0.000 0.965 85 Y CA -0.992 57.102 58.100 -0.010 0.000 1.067 85 Y CB 1.936 40.391 38.460 -0.009 0.000 1.199 85 Y HN 0.343 nan 8.280 nan 0.000 0.450 86 K N 1.320 121.802 120.400 0.136 0.000 2.281 86 K HA 0.555 4.875 4.320 -0.000 0.000 0.242 86 K C 0.482 177.129 176.600 0.079 0.000 0.971 86 K CA -0.921 55.420 56.287 0.090 0.000 0.834 86 K CB 1.549 34.089 32.500 0.067 0.000 1.181 86 K HN 0.573 nan 8.250 nan 0.000 0.435 87 R N 1.311 121.845 120.500 0.057 0.000 2.051 87 R HA -0.012 4.328 4.340 -0.000 0.000 0.225 87 R C 0.628 176.950 176.300 0.036 0.000 1.155 87 R CA 1.906 58.031 56.100 0.042 0.000 0.945 87 R CB 0.103 30.421 30.300 0.031 0.000 0.840 87 R HN 0.775 nan 8.270 nan 0.000 0.432 88 K N -2.265 118.155 120.400 0.033 0.000 1.927 88 K HA -0.002 4.318 4.320 -0.000 0.000 0.127 88 K C 0.598 177.213 176.600 0.025 0.000 2.420 88 K CA 0.607 56.911 56.287 0.029 0.000 1.187 88 K CB -0.464 32.050 32.500 0.022 0.000 2.694 88 K HN -0.036 nan 8.250 nan 0.000 0.406 89 D N 1.745 122.158 120.400 0.022 0.000 2.312 89 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 89 D C 1.302 177.615 176.300 0.022 0.000 0.964 89 D CA 0.902 54.913 54.000 0.019 0.000 0.877 89 D CB 0.212 41.021 40.800 0.015 0.000 0.924 89 D HN 0.459 nan 8.370 nan 0.000 0.515 90 E N -0.258 119.959 120.200 0.029 0.000 2.481 90 E HA 0.138 4.488 4.350 -0.000 0.000 0.198 90 E C 0.011 176.636 176.600 0.043 0.000 1.027 90 E CA -0.244 56.177 56.400 0.034 0.000 0.900 90 E CB 0.325 30.048 29.700 0.039 0.000 0.993 90 E HN 0.235 nan 8.360 nan 0.000 0.482 91 L N 3.972 125.220 121.223 0.042 0.000 2.562 91 L HA 0.092 4.432 4.340 -0.000 0.000 0.271 91 L C -1.943 174.958 176.870 0.051 0.000 1.167 91 L CA -1.270 53.602 54.840 0.052 0.000 0.917 91 L CB 0.188 42.275 42.059 0.045 0.000 1.187 91 L HN 0.002 nan 8.230 nan 0.000 0.482 92 P HA 0.109 nan 4.420 nan 0.000 0.282 92 P C -1.403 175.906 177.300 0.014 0.000 1.262 92 P CA -0.503 62.635 63.100 0.063 0.000 0.773 92 P CB 0.612 32.426 31.700 0.191 0.000 0.879 93 K N 2.899 123.270 120.400 -0.047 0.000 2.339 93 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 93 K C -0.540 175.977 176.600 -0.138 0.000 0.986 93 K CA -0.982 55.268 56.287 -0.062 0.000 0.866 93 K CB 1.133 33.616 32.500 -0.028 0.000 1.103 93 K HN 0.077 nan 8.250 nan 0.000 0.441 94 V N 5.129 124.939 119.914 -0.173 0.000 2.811 94 V HA -0.011 4.109 4.120 -0.000 0.000 0.302 94 V C 1.248 177.276 176.094 -0.110 0.000 1.063 94 V CA -0.202 61.964 62.300 -0.223 0.000 1.088 94 V CB 0.270 31.965 31.823 -0.213 0.000 0.982 94 V HN 1.004 nan 8.190 nan 0.000 0.485 95 M N 2.831 122.368 119.600 -0.106 0.000 2.173 95 M HA -0.334 4.146 4.480 -0.000 0.000 0.197 95 M C 0.997 177.274 176.300 -0.039 0.000 0.296 95 M CA 0.883 56.149 55.300 -0.056 0.000 0.385 95 M CB -1.729 30.855 32.600 -0.028 0.000 1.141 95 M HN 1.294 nan 8.290 nan 0.000 0.938 96 A N -2.174 120.617 122.820 -0.048 0.000 2.829 96 A HA -0.101 4.219 4.320 -0.000 0.000 0.267 96 A C 1.548 179.120 177.584 -0.020 0.000 1.370 96 A CA 2.150 54.167 52.037 -0.032 0.000 0.900 96 A CB -1.981 17.005 19.000 -0.024 0.000 1.044 96 A HN 1.817 nan 8.150 nan 0.000 0.691 97 G N -2.396 106.393 108.800 -0.018 0.000 3.638 97 G HA2 0.033 3.993 3.960 -0.000 0.000 0.196 97 G HA3 0.033 3.993 3.960 -0.000 0.000 0.196 97 G C 0.168 175.074 174.900 0.010 0.000 1.315 97 G CA -0.202 44.896 45.100 -0.004 0.000 0.944 97 G HN 1.452 nan 8.290 nan 0.000 0.434 98 L N 2.195 123.425 121.223 0.011 0.000 2.600 98 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 98 L C 1.044 177.954 176.870 0.067 0.000 1.139 98 L CA 0.438 55.295 54.840 0.027 0.000 0.933 98 L CB -0.546 41.525 42.059 0.020 0.000 1.266 98 L HN 1.474 nan 8.230 nan 0.000 0.471 99 G N 3.195 112.067 108.800 0.120 0.000 2.570 99 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 99 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 99 G C -0.888 174.109 174.900 0.162 0.000 1.257 99 G CA -0.377 44.866 45.100 0.239 0.000 0.846 99 G HN 0.763 nan 8.290 nan 0.000 0.627 100 I N -2.042 118.642 120.570 0.191 0.000 3.516 100 I HA 0.988 5.158 4.170 -0.000 0.000 0.297 100 I C 0.330 176.523 176.117 0.128 0.000 1.139 100 I CA -1.235 60.154 61.300 0.147 0.000 1.020 100 I CB 2.106 40.229 38.000 0.205 0.000 1.341 100 I HN 1.774 nan 8.210 nan 0.000 0.490 101 A N 1.351 124.258 122.820 0.144 0.000 2.499 101 A HA 0.642 4.962 4.320 -0.000 0.000 0.280 101 A C -0.865 176.789 177.584 0.117 0.000 1.135 101 A CA -0.534 51.630 52.037 0.211 0.000 0.744 101 A CB 0.891 20.070 19.000 0.298 0.000 1.213 101 A HN 0.467 nan 8.150 nan 0.000 0.434 102 V N 3.486 123.441 119.914 0.069 0.000 2.450 102 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 102 V C 0.829 176.928 176.094 0.009 0.000 1.019 102 V CA 0.180 62.498 62.300 0.031 0.000 1.062 102 V CB 0.202 32.026 31.823 0.002 0.000 0.979 102 V HN 0.952 nan 8.190 nan 0.000 0.477 103 V N 2.246 122.172 119.914 0.021 0.000 3.177 103 V HA 0.897 5.017 4.120 -0.000 0.000 0.319 103 V C -0.116 175.987 176.094 0.014 0.000 1.125 103 V CA -0.609 61.700 62.300 0.015 0.000 1.029 103 V CB 2.160 34.003 31.823 0.033 0.000 1.119 103 V HN 0.701 nan 8.190 nan 0.000 0.452 104 S N 0.628 116.342 115.700 0.023 0.000 2.594 104 S HA 0.811 5.281 4.470 -0.000 0.000 0.296 104 S C -0.354 174.270 174.600 0.040 0.000 1.124 104 S CA 0.151 58.367 58.200 0.027 0.000 1.011 104 S CB 1.228 64.445 63.200 0.028 0.000 1.016 104 S HN 1.553 nan 8.310 nan 0.000 0.485 105 T N 0.377 114.948 114.554 0.028 0.000 2.888 105 T HA 0.466 4.816 4.350 -0.000 0.000 0.288 105 T C 1.431 176.140 174.700 0.015 0.000 1.063 105 T CA -0.041 62.074 62.100 0.025 0.000 1.010 105 T CB 0.974 69.854 68.868 0.021 0.000 1.214 105 T HN 0.631 nan 8.240 nan 0.000 0.533 106 S N -0.009 115.696 115.700 0.008 0.000 2.419 106 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 106 S C 0.904 175.505 174.600 0.001 0.000 1.019 106 S CA 0.675 58.876 58.200 0.001 0.000 0.982 106 S CB -0.695 62.503 63.200 -0.004 0.000 0.789 106 S HN 0.722 nan 8.310 nan 0.000 0.490 107 K N 2.118 122.519 120.400 0.002 0.000 3.016 107 K HA 0.498 4.818 4.320 -0.000 0.000 0.226 107 K C 0.498 177.099 176.600 0.001 0.000 1.245 107 K CA 0.128 56.415 56.287 0.001 0.000 1.174 107 K CB 0.187 32.688 32.500 0.001 0.000 1.572 107 K HN 0.526 nan 8.250 nan 0.000 0.462 108 G N -0.298 108.502 108.800 -0.000 0.000 2.757 108 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.638 108 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.638 108 G C -0.765 174.136 174.900 0.001 0.000 1.344 108 G CA -1.052 44.046 45.100 -0.003 0.000 0.855 108 G HN 0.097 nan 8.290 nan 0.000 0.537 109 V N 1.501 121.413 119.914 -0.003 0.000 2.277 109 V HA 0.572 4.692 4.120 -0.000 0.000 0.269 109 V C 0.825 176.921 176.094 0.003 0.000 1.036 109 V CA 0.137 62.438 62.300 0.001 0.000 0.821 109 V CB 0.333 32.153 31.823 -0.006 0.000 1.052 109 V HN 0.718 nan 8.190 nan 0.000 0.462 110 M N 2.241 121.848 119.600 0.012 0.000 2.799 110 M HA 0.655 5.135 4.480 -0.000 0.000 0.274 110 M C 0.573 176.890 176.300 0.028 0.000 1.137 110 M CA -0.599 54.711 55.300 0.017 0.000 0.897 110 M CB 1.290 33.900 32.600 0.017 0.000 1.567 110 M HN 0.471 nan 8.290 nan 0.000 0.536 111 T N -2.210 112.365 114.554 0.036 0.000 2.881 111 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 111 T C 0.720 175.448 174.700 0.048 0.000 0.982 111 T CA -0.302 61.829 62.100 0.051 0.000 0.989 111 T CB 0.762 69.667 68.868 0.062 0.000 1.058 111 T HN 0.811 nan 8.240 nan 0.000 0.529 112 D N 1.129 121.564 120.400 0.059 0.000 2.084 112 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 112 D C 1.990 178.313 176.300 0.038 0.000 0.990 112 D CA 1.033 55.065 54.000 0.053 0.000 0.826 112 D CB -0.547 40.293 40.800 0.066 0.000 0.971 112 D HN 0.671 nan 8.370 nan 0.000 0.453 113 R N 0.854 121.375 120.500 0.036 0.000 2.134 113 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 113 R C 2.442 178.755 176.300 0.021 0.000 1.143 113 R CA 2.314 58.428 56.100 0.025 0.000 0.957 113 R CB -0.429 29.885 30.300 0.022 0.000 0.867 113 R HN 0.323 nan 8.270 nan 0.000 0.441 114 A N 0.195 123.029 122.820 0.023 0.000 1.832 114 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 114 A C 2.342 179.937 177.584 0.018 0.000 1.200 114 A CA 1.649 53.697 52.037 0.018 0.000 0.610 114 A CB -1.095 17.916 19.000 0.018 0.000 0.842 114 A HN 0.517 nan 8.150 nan 0.000 0.444 115 A N -0.692 122.141 122.820 0.022 0.000 2.032 115 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 115 A C 2.149 179.746 177.584 0.021 0.000 1.165 115 A CA 2.201 54.251 52.037 0.022 0.000 0.645 115 A CB -0.479 18.538 19.000 0.028 0.000 0.807 115 A HN 0.513 nan 8.150 nan 0.000 0.453 116 R N -0.272 120.241 120.500 0.022 0.000 2.070 116 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 116 R C 2.419 178.727 176.300 0.014 0.000 1.138 116 R CA 2.216 58.327 56.100 0.019 0.000 0.936 116 R CB -0.531 29.780 30.300 0.018 0.000 0.839 116 R HN 0.694 nan 8.270 nan 0.000 0.429 117 Q N -0.822 118.985 119.800 0.012 0.000 2.077 117 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 117 Q C 1.837 177.842 176.000 0.008 0.000 0.989 117 Q CA 1.760 57.569 55.803 0.009 0.000 0.853 117 Q CB -0.247 28.496 28.738 0.008 0.000 0.907 117 Q HN 0.463 nan 8.270 nan 0.000 0.418 118 A N 0.122 122.947 122.820 0.009 0.000 2.239 118 A HA 0.193 4.513 4.320 -0.000 0.000 0.209 118 A C 1.452 179.041 177.584 0.008 0.000 1.171 118 A CA 0.800 52.842 52.037 0.008 0.000 0.768 118 A CB -0.720 18.285 19.000 0.008 0.000 0.790 118 A HN 0.532 nan 8.150 nan 0.000 0.478 119 G N -1.551 107.254 108.800 0.009 0.000 2.168 119 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.257 119 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.257 119 G C -0.060 174.846 174.900 0.010 0.000 0.997 119 G CA 0.867 45.972 45.100 0.009 0.000 0.708 119 G HN 1.357 nan 8.290 nan 0.000 0.520 120 L N -3.265 117.966 121.223 0.013 0.000 2.257 120 L HA 1.131 5.471 4.340 -0.000 0.000 0.257 120 L C 0.469 177.352 176.870 0.022 0.000 1.033 120 L CA -1.071 53.778 54.840 0.015 0.000 0.835 120 L CB 0.985 43.051 42.059 0.012 0.000 1.398 120 L HN 0.748 nan 8.230 nan 0.000 0.429 121 G N -2.549 106.266 108.800 0.026 0.000 2.725 121 G HA2 0.837 4.797 3.960 -0.000 0.000 0.288 121 G HA3 0.837 4.797 3.960 -0.000 0.000 0.288 121 G C -1.069 173.860 174.900 0.048 0.000 1.399 121 G CA -0.281 44.842 45.100 0.038 0.000 0.859 121 G HN 1.111 nan 8.290 nan 0.000 0.479 122 G N -1.248 107.595 108.800 0.072 0.000 2.588 122 G HA2 0.501 4.461 3.960 -0.000 0.000 0.281 122 G HA3 0.501 4.461 3.960 -0.000 0.000 0.281 122 G C -1.321 173.677 174.900 0.165 0.000 1.223 122 G CA -0.266 44.898 45.100 0.106 0.000 0.871 122 G HN 0.757 nan 8.290 nan 0.000 0.492 123 E N 0.447 120.760 120.200 0.189 0.000 2.229 123 E HA 0.407 4.757 4.350 -0.000 0.000 0.283 123 E C 0.266 176.847 176.600 -0.031 0.000 1.030 123 E CA -0.708 55.749 56.400 0.094 0.000 0.836 123 E CB 0.736 30.509 29.700 0.120 0.000 1.068 123 E HN 0.526 nan 8.360 nan 0.000 0.401 124 I N 3.584 124.087 120.570 -0.111 0.000 2.256 124 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 124 I C 0.523 176.524 176.117 -0.193 0.000 1.127 124 I CA -0.559 60.666 61.300 -0.126 0.000 1.247 124 I CB 0.188 38.108 38.000 -0.133 0.000 1.460 124 I HN 0.648 nan 8.210 nan 0.000 0.511 125 I N 5.331 125.821 120.570 -0.133 0.000 2.194 125 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 125 I C 1.160 177.168 176.117 -0.182 0.000 1.093 125 I CA 1.899 63.120 61.300 -0.133 0.000 1.355 125 I CB -0.244 37.710 38.000 -0.077 0.000 1.046 125 I HN 1.008 nan 8.210 nan 0.000 0.413 126 C N -3.797 115.375 119.300 -0.214 0.000 3.034 126 C HA 0.401 4.861 4.460 -0.000 0.000 0.336 126 C C -1.314 173.562 174.990 -0.191 0.000 1.304 126 C CA -1.623 57.238 59.018 -0.261 0.000 1.197 126 C CB 0.100 27.754 27.740 -0.143 0.000 1.373 126 C HN 0.084 nan 8.230 nan 0.000 0.459 127 Y N 0.895 121.153 120.300 -0.069 0.000 2.420 127 Y HA 0.815 5.365 4.550 0.000 0.000 0.334 127 Y C 0.522 176.348 175.900 -0.123 0.000 1.094 127 Y CA -0.911 57.144 58.100 -0.075 0.000 1.126 127 Y CB 1.742 40.166 38.460 -0.059 0.000 1.217 127 Y HN 0.804 nan 8.280 nan 0.000 0.462 128 V N 0.550 120.473 119.914 0.015 0.000 3.049 128 V HA 1.000 5.120 4.120 -0.000 0.000 0.309 128 V C -0.469 175.492 176.094 -0.221 0.000 1.148 128 V CA -1.180 60.982 62.300 -0.229 0.000 0.990 128 V CB 1.551 33.064 31.823 -0.516 0.000 1.039 128 V HN 0.927 nan 8.190 nan 0.000 0.430 129 A N 0.000 122.644 122.820 -0.294 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 129 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486