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 1mi5_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVSQSPRYKV AKRGQDVALR cDPISGHVSL FWYQQALGQG PEFLTYFQNE DATA SEQUENCE AQLDKSGLPS DRFFAERPEG SVSTLKIQRT QQEDSAVYLc ASSLGQAYXX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VSTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 3 G C 0.000 174.884 174.900 -0.027 0.000 0.946 3 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 4 V N 1.199 121.119 119.914 0.011 0.000 2.686 4 V HA 0.533 4.654 4.120 0.001 0.000 0.295 4 V C 0.852 176.940 176.094 -0.010 0.000 1.055 4 V CA 0.444 62.739 62.300 -0.008 0.000 1.050 4 V CB 1.100 32.929 31.823 0.009 0.000 0.984 4 V HN 1.182 nan 8.190 nan 0.000 0.482 5 S N 5.002 120.686 115.700 -0.028 0.000 2.568 5 S HA 0.778 5.248 4.470 0.001 0.000 0.302 5 S C -0.948 173.640 174.600 -0.019 0.000 1.082 5 S CA -0.777 57.412 58.200 -0.018 0.000 1.009 5 S CB 2.117 65.308 63.200 -0.017 0.000 1.069 5 S HN 0.710 nan 8.310 nan 0.000 0.500 6 Q N 0.715 120.512 119.800 -0.005 0.000 2.379 6 Q HA 0.671 5.012 4.340 0.001 0.000 0.278 6 Q C -1.557 174.453 176.000 0.016 0.000 1.068 6 Q CA -0.799 55.015 55.803 0.018 0.000 0.816 6 Q CB 2.546 31.304 28.738 0.033 0.000 1.387 6 Q HN 0.984 nan 8.270 nan 0.000 0.413 7 S N 0.300 116.026 115.700 0.042 0.000 2.541 7 S HA 0.725 5.196 4.470 0.001 0.000 0.271 7 S C -2.907 171.718 174.600 0.042 0.000 1.133 7 S CA -1.294 56.922 58.200 0.027 0.000 0.876 7 S CB 2.259 65.476 63.200 0.028 0.000 1.105 7 S HN 0.348 nan 8.310 nan 0.000 0.470 8 P HA 0.415 nan 4.420 nan 0.000 0.276 8 P C 0.088 177.348 177.300 -0.066 0.000 1.261 8 P CA -0.578 62.528 63.100 0.009 0.000 0.800 8 P CB 0.844 32.567 31.700 0.038 0.000 1.066 9 R N -0.431 119.985 120.500 -0.140 0.000 2.161 9 R HA 0.102 4.443 4.340 0.001 0.000 0.213 9 R C 0.216 176.052 176.300 -0.772 0.000 1.055 9 R CA 1.044 56.891 56.100 -0.422 0.000 0.996 9 R CB -0.462 29.580 30.300 -0.431 0.000 0.901 9 R HN 0.584 nan 8.270 nan 0.000 0.456 10 Y N -0.759 119.405 120.300 -0.227 0.000 2.524 10 Y HA 0.428 4.978 4.550 0.001 0.000 0.347 10 Y C -0.311 175.602 175.900 0.023 0.000 1.005 10 Y CA -1.217 56.753 58.100 -0.217 0.000 1.025 10 Y CB 2.150 40.380 38.460 -0.384 0.000 1.275 10 Y HN -0.330 nan 8.280 nan 0.000 0.460 11 K N 1.252 121.836 120.400 0.306 0.000 2.543 11 K HA 0.693 5.014 4.320 0.001 0.000 0.255 11 K C -2.441 174.291 176.600 0.221 0.000 0.934 11 K CA -0.660 55.756 56.287 0.215 0.000 0.810 11 K CB 2.159 34.729 32.500 0.116 0.000 1.315 11 K HN 0.478 nan 8.250 nan 0.000 0.433 12 V N 3.196 123.175 119.914 0.109 0.000 2.487 12 V HA 0.946 5.067 4.120 0.001 0.000 0.298 12 V C -1.329 174.808 176.094 0.072 0.000 1.028 12 V CA -0.089 62.243 62.300 0.053 0.000 0.860 12 V CB 1.260 33.072 31.823 -0.018 0.000 0.991 12 V HN 0.945 nan 8.190 nan 0.000 0.427 13 A N 5.950 128.821 122.820 0.084 0.000 2.435 13 A HA 0.726 5.046 4.320 0.001 0.000 0.304 13 A C -0.726 176.909 177.584 0.085 0.000 1.064 13 A CA -0.893 51.187 52.037 0.072 0.000 0.727 13 A CB 1.640 20.668 19.000 0.048 0.000 1.284 13 A HN 0.879 nan 8.150 nan 0.000 0.415 14 K N 1.597 122.040 120.400 0.072 0.000 2.249 14 K HA 0.222 4.542 4.320 0.001 0.000 0.280 14 K C 0.267 176.898 176.600 0.053 0.000 1.033 14 K CA -0.554 55.776 56.287 0.071 0.000 0.946 14 K CB 0.544 33.082 32.500 0.063 0.000 1.005 14 K HN 0.767 nan 8.250 nan 0.000 0.469 15 R N 2.888 123.422 120.500 0.056 0.000 2.513 15 R HA -0.092 4.248 4.340 0.001 0.000 0.333 15 R C 0.355 176.670 176.300 0.025 0.000 0.925 15 R CA 1.606 57.731 56.100 0.043 0.000 1.072 15 R CB -0.615 29.713 30.300 0.046 0.000 0.914 15 R HN 1.029 nan 8.270 nan 0.000 0.408 16 G N 2.873 111.680 108.800 0.012 0.000 2.284 16 G HA2 -0.250 3.710 3.960 0.001 0.000 0.201 16 G HA3 -0.250 3.710 3.960 0.001 0.000 0.201 16 G C -0.189 174.704 174.900 -0.012 0.000 0.998 16 G CA 0.116 45.215 45.100 -0.001 0.000 0.651 16 G HN 0.706 nan 8.290 nan 0.000 0.489 17 Q N 0.870 120.665 119.800 -0.008 0.000 2.256 17 Q HA 0.654 4.994 4.340 0.001 0.000 0.232 17 Q C -1.138 174.838 176.000 -0.039 0.000 0.965 17 Q CA -0.612 55.181 55.803 -0.015 0.000 0.908 17 Q CB 1.257 29.996 28.738 0.001 0.000 1.209 17 Q HN 0.181 nan 8.270 nan 0.000 0.489 18 D N 0.998 121.370 120.400 -0.047 0.000 2.225 18 D HA 0.404 5.045 4.640 0.001 0.000 0.249 18 D C -0.474 175.784 176.300 -0.070 0.000 1.052 18 D CA -0.391 53.564 54.000 -0.074 0.000 0.909 18 D CB 1.914 42.671 40.800 -0.071 0.000 1.186 18 D HN 0.508 nan 8.370 nan 0.000 0.431 19 V N -2.250 117.601 119.914 -0.105 0.000 2.823 19 V HA 0.913 5.034 4.120 0.001 0.000 0.312 19 V C -0.872 175.149 176.094 -0.121 0.000 1.072 19 V CA -1.078 61.163 62.300 -0.099 0.000 0.937 19 V CB 1.703 33.459 31.823 -0.112 0.000 1.013 19 V HN 0.637 nan 8.190 nan 0.000 0.430 20 A N 4.836 127.604 122.820 -0.088 0.000 2.335 20 A HA 0.878 5.199 4.320 0.001 0.000 0.304 20 A C -0.841 176.702 177.584 -0.070 0.000 1.118 20 A CA -0.639 51.346 52.037 -0.085 0.000 0.757 20 A CB 0.945 19.918 19.000 -0.044 0.000 1.188 20 A HN 0.998 nan 8.150 nan 0.000 0.460 21 L N 1.785 122.948 121.223 -0.101 0.000 2.331 21 L HA 0.746 5.087 4.340 0.001 0.000 0.275 21 L C 0.431 177.345 176.870 0.074 0.000 1.022 21 L CA -0.748 54.079 54.840 -0.021 0.000 0.812 21 L CB 1.706 43.727 42.059 -0.064 0.000 1.257 21 L HN 0.844 nan 8.230 nan 0.000 0.435 22 R N 1.081 121.677 120.500 0.160 0.000 2.750 22 R HA 0.696 5.036 4.340 0.001 0.000 0.281 22 R C -1.792 174.647 176.300 0.231 0.000 0.972 22 R CA -0.448 55.763 56.100 0.185 0.000 0.912 22 R CB 2.113 32.464 30.300 0.085 0.000 1.187 22 R HN 0.765 nan 8.270 nan 0.000 0.464 23 c N 2.816 121.531 118.600 0.191 0.000 2.482 23 c HA 0.543 5.114 4.570 0.001 0.000 0.317 23 c C -1.664 172.403 174.090 -0.038 0.000 1.197 23 c CA -0.526 55.814 56.329 0.018 0.000 1.432 23 c CB 1.052 43.424 42.510 -0.231 0.000 2.062 23 c HN 0.885 nan 8.230 nan 0.000 0.471 24 D N 7.651 128.018 120.400 -0.055 0.000 2.464 24 D HA 0.382 5.022 4.640 0.001 0.000 0.243 24 D C -2.221 174.032 176.300 -0.079 0.000 1.104 24 D CA -0.777 53.187 54.000 -0.061 0.000 0.883 24 D CB 1.531 42.306 40.800 -0.041 0.000 1.050 24 D HN 0.502 nan 8.370 nan 0.000 0.524 25 P HA 0.123 nan 4.420 nan 0.000 0.272 25 P C 0.221 177.455 177.300 -0.110 0.000 1.240 25 P CA -0.474 62.578 63.100 -0.080 0.000 0.791 25 P CB 1.261 32.923 31.700 -0.065 0.000 0.978 26 I N 0.604 121.081 120.570 -0.154 0.000 2.683 26 I HA -0.074 4.097 4.170 0.001 0.000 0.286 26 I C 1.562 177.458 176.117 -0.369 0.000 1.175 26 I CA 0.394 61.489 61.300 -0.342 0.000 1.429 26 I CB 0.051 37.670 38.000 -0.635 0.000 1.371 26 I HN 0.381 nan 8.210 nan 0.000 0.569 27 S N 4.804 120.342 115.700 -0.271 0.000 2.558 27 S HA 0.199 4.670 4.470 0.001 0.000 0.293 27 S C 1.201 175.677 174.600 -0.207 0.000 1.292 27 S CA 0.615 58.701 58.200 -0.191 0.000 1.063 27 S CB 0.180 63.295 63.200 -0.141 0.000 0.831 27 S HN 1.076 nan 8.310 nan 0.000 0.499 28 G N 3.750 112.487 108.800 -0.105 0.000 2.320 28 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 28 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 28 G C 0.032 174.968 174.900 0.059 0.000 1.033 28 G CA 0.359 45.434 45.100 -0.042 0.000 0.620 28 G HN 0.869 nan 8.290 nan 0.000 0.517 29 H N 0.685 119.721 119.070 -0.056 0.000 3.004 29 H HA 0.373 4.930 4.556 0.001 0.000 0.316 29 H C 1.705 177.016 175.328 -0.028 0.000 1.014 29 H CA 0.583 56.610 56.048 -0.035 0.000 1.454 29 H CB 1.317 31.066 29.762 -0.021 0.000 1.472 29 H HN 0.060 nan 8.280 nan 0.000 0.571 30 V N 2.711 122.680 119.914 0.091 0.000 2.346 30 V HA -0.095 4.025 4.120 0.001 0.000 0.244 30 V C 0.948 177.051 176.094 0.015 0.000 1.037 30 V CA 1.334 63.658 62.300 0.040 0.000 1.029 30 V CB 0.065 31.910 31.823 0.036 0.000 0.663 30 V HN 0.570 nan 8.190 nan 0.000 0.454 31 S N 0.295 116.026 115.700 0.053 0.000 2.562 31 S HA 0.627 5.097 4.470 0.001 0.000 0.275 31 S C -0.544 174.048 174.600 -0.013 0.000 1.281 31 S CA -0.120 58.091 58.200 0.019 0.000 1.045 31 S CB 1.455 64.820 63.200 0.275 0.000 0.962 31 S HN 0.299 nan 8.310 nan 0.000 0.503 32 L N 3.493 124.571 121.223 -0.243 0.000 2.476 32 L HA 0.607 4.948 4.340 0.001 0.000 0.269 32 L C -1.978 174.819 176.870 -0.122 0.000 0.965 32 L CA -0.559 54.218 54.840 -0.105 0.000 0.845 32 L CB 0.818 42.784 42.059 -0.155 0.000 1.259 32 L HN 0.554 nan 8.230 nan 0.000 0.403 33 F N 2.443 122.421 119.950 0.047 0.000 2.522 33 F HA 0.547 5.075 4.527 0.002 0.000 0.324 33 F C -0.757 174.983 175.800 -0.100 0.000 1.077 33 F CA -0.582 57.500 58.000 0.137 0.000 0.944 33 F CB 1.476 40.645 39.000 0.282 0.000 1.175 33 F HN 0.328 nan 8.300 nan 0.000 0.468 34 W N 1.541 122.892 121.300 0.086 0.000 2.632 34 W HA 0.650 5.310 4.660 0.001 0.000 0.328 34 W C -1.432 174.966 176.519 -0.200 0.000 1.044 34 W CA -0.532 56.838 57.345 0.042 0.000 1.225 34 W CB 1.509 30.976 29.460 0.011 0.000 1.396 34 W HN 0.301 nan 8.180 nan 0.000 0.499 35 Y N 1.015 121.577 120.300 0.437 0.000 2.553 35 Y HA 0.346 4.897 4.550 0.002 0.000 0.347 35 Y C -0.323 175.666 175.900 0.148 0.000 1.019 35 Y CA -1.409 56.848 58.100 0.262 0.000 1.032 35 Y CB 2.302 40.930 38.460 0.279 0.000 1.284 35 Y HN 0.299 nan 8.280 nan 0.000 0.466 36 Q N 2.588 122.469 119.800 0.134 0.000 2.331 36 Q HA 0.420 4.761 4.340 0.001 0.000 0.267 36 Q C -1.614 174.315 176.000 -0.118 0.000 1.006 36 Q CA -0.851 54.821 55.803 -0.218 0.000 0.818 36 Q CB 1.953 30.522 28.738 -0.282 0.000 1.276 36 Q HN 0.802 nan 8.270 nan 0.000 0.450 37 Q N 2.975 122.666 119.800 -0.181 0.000 2.320 37 Q HA 0.653 4.994 4.340 0.001 0.000 0.268 37 Q C -1.726 174.222 176.000 -0.088 0.000 1.023 37 Q CA -0.432 55.315 55.803 -0.093 0.000 0.744 37 Q CB 1.790 30.485 28.738 -0.072 0.000 1.246 37 Q HN 0.769 nan 8.270 nan 0.000 0.462 38 A N 4.012 126.804 122.820 -0.047 0.000 2.279 38 A HA 0.448 4.769 4.320 0.001 0.000 0.303 38 A C -0.291 177.293 177.584 -0.000 0.000 1.108 38 A CA -0.706 51.324 52.037 -0.011 0.000 0.830 38 A CB 0.625 19.631 19.000 0.011 0.000 1.106 38 A HN 0.911 nan 8.150 nan 0.000 0.493 39 L N 1.196 122.431 121.223 0.020 0.000 2.615 39 L HA 0.137 4.478 4.340 0.001 0.000 0.284 39 L C 1.593 178.472 176.870 0.015 0.000 1.237 39 L CA 1.747 56.599 54.840 0.021 0.000 0.905 39 L CB 0.092 42.178 42.059 0.044 0.000 1.149 39 L HN 1.329 nan 8.230 nan 0.000 0.499 40 G N 2.113 110.916 108.800 0.004 0.000 2.257 40 G HA2 -0.247 3.714 3.960 0.001 0.000 0.267 40 G HA3 -0.247 3.714 3.960 0.001 0.000 0.267 40 G C 0.283 175.179 174.900 -0.007 0.000 0.984 40 G CA 0.127 45.228 45.100 0.001 0.000 0.626 40 G HN 0.551 nan 8.290 nan 0.000 0.540 41 Q N 0.381 120.175 119.800 -0.010 0.000 2.195 41 Q HA 0.637 4.978 4.340 0.001 0.000 0.250 41 Q C 0.675 176.657 176.000 -0.030 0.000 0.988 41 Q CA -0.015 55.780 55.803 -0.013 0.000 0.911 41 Q CB 0.942 29.678 28.738 -0.003 0.000 1.258 41 Q HN 0.522 nan 8.270 nan 0.000 0.475 42 G N 0.690 109.472 108.800 -0.030 0.000 2.476 42 G HA2 0.494 4.455 3.960 0.001 0.000 0.286 42 G HA3 0.494 4.455 3.960 0.001 0.000 0.286 42 G C -2.434 172.445 174.900 -0.035 0.000 1.177 42 G CA -1.206 43.863 45.100 -0.052 0.000 0.870 42 G HN 0.293 nan 8.290 nan 0.000 0.528 43 P HA 0.139 nan 4.420 nan 0.000 0.265 43 P C -0.552 176.840 177.300 0.152 0.000 1.187 43 P CA 0.359 63.461 63.100 0.003 0.000 0.766 43 P CB 0.727 32.334 31.700 -0.155 0.000 0.820 44 E N 1.593 121.938 120.200 0.242 0.000 2.165 44 E HA 0.346 4.697 4.350 0.001 0.000 0.266 44 E C -0.925 175.886 176.600 0.351 0.000 0.889 44 E CA -0.834 55.725 56.400 0.265 0.000 0.756 44 E CB 0.323 30.089 29.700 0.110 0.000 1.131 44 E HN 0.229 nan 8.360 nan 0.000 0.411 45 F N 3.862 123.938 119.950 0.209 0.000 2.629 45 F HA 0.003 4.530 4.527 0.001 0.000 0.369 45 F C 0.017 175.778 175.800 -0.064 0.000 1.125 45 F CA 0.826 58.764 58.000 -0.104 0.000 1.330 45 F CB 0.371 39.349 39.000 -0.036 0.000 1.071 45 F HN 0.550 nan 8.300 nan 0.000 0.595 46 L N 2.274 122.885 121.223 -1.020 0.000 2.738 46 L HA 0.258 4.598 4.340 0.001 0.000 0.175 46 L C 0.503 176.782 176.870 -0.984 0.000 1.125 46 L CA 0.460 54.878 54.840 -0.704 0.000 0.857 46 L CB 0.326 42.209 42.059 -0.293 0.000 1.300 46 L HN 0.661 nan 8.230 nan 0.000 0.499 47 T N -1.919 112.046 114.554 -0.981 0.000 2.821 47 T HA 0.457 4.807 4.350 0.001 0.000 0.306 47 T C -2.243 172.392 174.700 -0.108 0.000 1.313 47 T CA -0.329 61.455 62.100 -0.525 0.000 1.012 47 T CB 1.802 70.547 68.868 -0.204 0.000 1.298 47 T HN 0.020 nan 8.240 nan 0.000 0.502 48 Y N 1.458 121.741 120.300 -0.029 0.000 2.524 48 Y HA 0.756 5.306 4.550 0.001 0.000 0.347 48 Y C -2.254 173.480 175.900 -0.277 0.000 1.005 48 Y CA -1.543 56.544 58.100 -0.022 0.000 1.025 48 Y CB 1.542 40.046 38.460 0.072 0.000 1.275 48 Y HN 0.642 nan 8.280 nan 0.000 0.460 49 F N 3.894 123.065 119.950 -1.298 0.000 2.529 49 F HA 0.400 4.927 4.527 0.001 0.000 0.320 49 F C -0.434 174.650 175.800 -1.194 0.000 1.118 49 F CA -0.661 56.772 58.000 -0.946 0.000 0.915 49 F CB 2.208 40.940 39.000 -0.446 0.000 1.161 49 F HN 0.453 nan 8.300 nan 0.000 0.445 50 Q N 4.527 124.035 119.800 -0.485 0.000 2.431 50 Q HA 0.354 4.695 4.340 0.001 0.000 0.249 50 Q C 0.090 176.056 176.000 -0.058 0.000 1.025 50 Q CA 0.115 55.806 55.803 -0.185 0.000 0.835 50 Q CB 0.412 29.160 28.738 0.017 0.000 1.207 50 Q HN 0.973 nan 8.270 nan 0.000 0.490 51 N N 0.949 119.621 118.700 -0.046 0.000 1.347 51 N HA -0.310 4.430 4.740 0.001 0.000 0.148 51 N C 0.401 175.919 175.510 0.014 0.000 0.780 51 N CA 1.476 54.517 53.050 -0.015 0.000 1.015 51 N CB -0.763 37.725 38.487 0.003 0.000 1.262 51 N HN 0.780 nan 8.380 nan 0.000 0.496 52 E N 1.533 121.755 120.200 0.036 0.000 2.442 52 E HA 0.213 4.564 4.350 0.001 0.000 0.195 52 E C 0.015 176.735 176.600 0.200 0.000 1.030 52 E CA 0.777 57.221 56.400 0.074 0.000 0.869 52 E CB 0.203 29.922 29.700 0.031 0.000 0.857 52 E HN 0.539 nan 8.360 nan 0.000 0.505 53 A N 1.651 124.550 122.820 0.131 0.000 2.289 53 A HA 0.237 4.557 4.320 0.001 0.000 0.298 53 A C -0.130 177.390 177.584 -0.107 0.000 1.208 53 A CA -0.465 51.604 52.037 0.054 0.000 0.845 53 A CB 0.425 19.429 19.000 0.008 0.000 1.125 53 A HN 0.213 nan 8.150 nan 0.000 0.517 54 Q N 2.728 122.322 119.800 -0.343 0.000 2.323 54 Q HA 0.368 4.709 4.340 0.001 0.000 0.257 54 Q C -0.122 175.663 176.000 -0.357 0.000 1.022 54 Q CA -0.089 55.196 55.803 -0.863 0.000 0.919 54 Q CB 0.403 28.552 28.738 -0.982 0.000 1.220 54 Q HN 0.846 nan 8.270 nan 0.000 0.427 55 L N 2.472 123.564 121.223 -0.218 0.000 2.590 55 L HA 0.266 4.607 4.340 0.001 0.000 0.227 55 L C 0.043 176.941 176.870 0.046 0.000 1.099 55 L CA 0.133 54.962 54.840 -0.018 0.000 0.872 55 L CB 0.563 42.676 42.059 0.090 0.000 1.088 55 L HN 0.533 nan 8.230 nan 0.000 0.479 56 D N 0.637 121.092 120.400 0.092 0.000 2.616 56 D HA 0.129 4.770 4.640 0.001 0.000 0.238 56 D C -0.025 176.390 176.300 0.191 0.000 1.354 56 D CA -0.382 53.719 54.000 0.167 0.000 0.970 56 D CB 1.094 42.027 40.800 0.222 0.000 1.369 56 D HN 0.084 nan 8.370 nan 0.000 0.585 57 K N 1.548 121.998 120.400 0.083 0.000 2.537 57 K HA 0.134 4.454 4.320 0.001 0.000 0.206 57 K C 0.952 177.580 176.600 0.046 0.000 1.041 57 K CA -0.255 56.033 56.287 0.000 0.000 1.090 57 K CB 0.331 32.791 32.500 -0.066 0.000 0.833 57 K HN 0.170 nan 8.250 nan 0.000 0.493 58 S N 0.294 116.093 115.700 0.165 0.000 2.488 58 S HA -0.121 4.350 4.470 0.001 0.000 0.246 58 S C 1.600 176.270 174.600 0.117 0.000 0.992 58 S CA 1.088 59.372 58.200 0.140 0.000 0.963 58 S CB -0.391 62.907 63.200 0.164 0.000 0.754 58 S HN 0.511 nan 8.310 nan 0.000 0.519 59 G N 0.213 109.057 108.800 0.074 0.000 3.159 59 G HA2 0.417 4.378 3.960 0.001 0.000 0.232 59 G HA3 0.417 4.378 3.960 0.001 0.000 0.232 59 G C 0.142 174.931 174.900 -0.185 0.000 1.116 59 G CA -0.564 44.516 45.100 -0.033 0.000 0.767 59 G HN 0.479 nan 8.290 nan 0.000 0.547 60 L N 1.384 122.494 121.223 -0.187 0.000 2.369 60 L HA 0.201 4.542 4.340 0.001 0.000 0.279 60 L C -1.103 175.634 176.870 -0.223 0.000 1.108 60 L CA -1.471 53.202 54.840 -0.278 0.000 0.852 60 L CB 1.534 43.512 42.059 -0.135 0.000 1.169 60 L HN -0.043 nan 8.230 nan 0.000 0.452 61 P HA -0.185 nan 4.420 nan 0.000 0.217 61 P C 0.372 177.689 177.300 0.029 0.000 1.148 61 P CA 1.160 64.162 63.100 -0.163 0.000 0.834 61 P CB 0.260 31.823 31.700 -0.228 0.000 0.783 62 S N -3.194 112.582 115.700 0.127 0.000 2.862 62 S HA 0.100 4.571 4.470 0.001 0.000 0.300 62 S C 0.138 174.856 174.600 0.197 0.000 1.240 62 S CA -0.227 58.073 58.200 0.167 0.000 1.025 62 S CB -0.104 63.210 63.200 0.190 0.000 1.340 62 S HN 0.030 nan 8.310 nan 0.000 0.544 63 D N 0.386 120.877 120.400 0.152 0.000 2.289 63 D HA 0.010 4.651 4.640 0.001 0.000 0.207 63 D C 1.607 177.984 176.300 0.128 0.000 0.966 63 D CA 0.155 54.230 54.000 0.124 0.000 0.868 63 D CB -0.328 40.513 40.800 0.068 0.000 0.943 63 D HN 0.469 nan 8.370 nan 0.000 0.514 64 R N -0.337 120.234 120.500 0.120 0.000 2.159 64 R HA -0.037 4.303 4.340 0.001 0.000 0.237 64 R C 0.153 176.383 176.300 -0.118 0.000 1.131 64 R CA 0.621 56.702 56.100 -0.033 0.000 0.982 64 R CB -0.234 29.989 30.300 -0.129 0.000 0.868 64 R HN 0.162 nan 8.270 nan 0.000 0.453 65 F N 0.034 119.999 119.950 0.025 0.000 2.411 65 F HA 0.266 4.794 4.527 0.001 0.000 0.355 65 F C -0.193 175.654 175.800 0.078 0.000 1.117 65 F CA -0.819 57.184 58.000 0.005 0.000 1.139 65 F CB 0.783 39.761 39.000 -0.037 0.000 1.120 65 F HN -0.198 nan 8.300 nan 0.000 0.493 66 F N 3.079 123.041 119.950 0.019 0.000 2.539 66 F HA 0.787 5.314 4.527 0.001 0.000 0.318 66 F C -0.961 174.821 175.800 -0.029 0.000 1.135 66 F CA -0.942 57.057 58.000 -0.000 0.000 0.915 66 F CB 1.092 40.080 39.000 -0.021 0.000 1.176 66 F HN 0.532 nan 8.300 nan 0.000 0.440 67 A N 5.192 127.639 122.820 -0.621 0.000 2.401 67 A HA 0.808 5.129 4.320 0.001 0.000 0.310 67 A C -1.233 176.103 177.584 -0.412 0.000 1.075 67 A CA -0.518 51.276 52.037 -0.405 0.000 0.746 67 A CB 1.503 20.423 19.000 -0.134 0.000 1.277 67 A HN 0.848 nan 8.150 nan 0.000 0.425 68 E N 0.372 120.444 120.200 -0.213 0.000 2.446 68 E HA 0.779 5.129 4.350 0.001 0.000 0.276 68 E C -0.876 175.510 176.600 -0.356 0.000 0.969 68 E CA -1.084 55.226 56.400 -0.149 0.000 0.800 68 E CB 1.753 31.378 29.700 -0.126 0.000 1.341 68 E HN 0.508 nan 8.360 nan 0.000 0.460 69 R N 1.324 121.637 120.500 -0.312 0.000 2.891 69 R HA 0.171 4.512 4.340 0.001 0.000 0.202 69 R C -2.451 173.753 176.300 -0.160 0.000 1.510 69 R CA -0.868 54.995 56.100 -0.395 0.000 1.294 69 R CB 0.485 30.249 30.300 -0.893 0.000 1.556 69 R HN 0.411 nan 8.270 nan 0.000 0.694 70 P HA -0.220 nan 4.420 nan 0.000 0.216 70 P C 0.094 177.379 177.300 -0.026 0.000 1.167 70 P CA 1.610 64.695 63.100 -0.025 0.000 0.933 70 P CB 0.310 32.001 31.700 -0.015 0.000 0.793 71 E N -2.081 118.094 120.200 -0.041 0.000 2.394 71 E HA 0.329 4.680 4.350 0.001 0.000 0.191 71 E C 1.058 177.630 176.600 -0.047 0.000 1.044 71 E CA 0.460 56.839 56.400 -0.034 0.000 0.939 71 E CB -0.794 28.888 29.700 -0.030 0.000 1.089 71 E HN 0.225 nan 8.360 nan 0.000 0.456 72 G N 0.481 109.239 108.800 -0.069 0.000 2.168 72 G HA2 -0.362 3.598 3.960 0.001 0.000 0.257 72 G HA3 -0.362 3.598 3.960 0.001 0.000 0.257 72 G C 0.871 175.714 174.900 -0.096 0.000 0.997 72 G CA 0.898 45.950 45.100 -0.081 0.000 0.708 72 G HN 0.488 nan 8.290 nan 0.000 0.520 73 S N -1.980 113.657 115.700 -0.105 0.000 3.252 73 S HA 0.602 5.073 4.470 0.001 0.000 0.175 73 S C 0.836 175.364 174.600 -0.120 0.000 0.799 73 S CA 0.350 58.492 58.200 -0.096 0.000 0.985 73 S CB 0.465 63.623 63.200 -0.070 0.000 1.036 73 S HN 0.916 nan 8.310 nan 0.000 0.821 74 V N 2.575 122.432 119.914 -0.094 0.000 2.763 74 V HA 0.457 4.577 4.120 0.001 0.000 0.306 74 V C 0.342 176.369 176.094 -0.112 0.000 1.059 74 V CA 0.253 62.504 62.300 -0.082 0.000 1.138 74 V CB 0.961 32.755 31.823 -0.048 0.000 0.940 74 V HN 0.718 nan 8.190 nan 0.000 0.489 75 S N 2.714 118.371 115.700 -0.071 0.000 2.542 75 S HA 0.706 5.176 4.470 0.001 0.000 0.293 75 S C -0.470 174.207 174.600 0.130 0.000 1.089 75 S CA -0.529 57.636 58.200 -0.058 0.000 0.961 75 S CB 1.824 64.981 63.200 -0.072 0.000 1.062 75 S HN 0.836 nan 8.310 nan 0.000 0.483 76 T N 3.854 118.435 114.554 0.045 0.000 2.841 76 T HA 0.591 4.941 4.350 0.001 0.000 0.283 76 T C -1.347 173.267 174.700 -0.143 0.000 1.000 76 T CA -0.469 61.642 62.100 0.018 0.000 0.977 76 T CB 1.319 70.180 68.868 -0.012 0.000 0.979 76 T HN 0.473 nan 8.240 nan 0.000 0.446 77 L N 3.444 124.487 121.223 -0.300 0.000 2.342 77 L HA 0.560 4.901 4.340 0.001 0.000 0.276 77 L C -0.879 175.804 176.870 -0.313 0.000 0.997 77 L CA -0.398 54.120 54.840 -0.536 0.000 0.838 77 L CB 0.755 42.103 42.059 -1.184 0.000 1.224 77 L HN 0.495 nan 8.230 nan 0.000 0.416 78 K N 6.363 126.655 120.400 -0.179 0.000 2.221 78 K HA 0.642 4.963 4.320 0.001 0.000 0.258 78 K C -1.137 175.343 176.600 -0.201 0.000 0.944 78 K CA -0.606 55.602 56.287 -0.132 0.000 0.823 78 K CB 2.337 34.835 32.500 -0.004 0.000 1.113 78 K HN 0.527 nan 8.250 nan 0.000 0.431 79 I N 2.823 123.215 120.570 -0.295 0.000 2.382 79 I HA 0.179 4.350 4.170 0.001 0.000 0.286 79 I C -0.220 175.715 176.117 -0.303 0.000 1.002 79 I CA -0.752 60.266 61.300 -0.469 0.000 1.135 79 I CB 1.725 39.349 38.000 -0.627 0.000 1.288 79 I HN 0.404 nan 8.210 nan 0.000 0.448 80 Q N 5.530 125.171 119.800 -0.265 0.000 2.259 80 Q HA 0.448 4.788 4.340 0.001 0.000 0.249 80 Q C -0.393 175.517 176.000 -0.150 0.000 0.914 80 Q CA -0.759 54.946 55.803 -0.162 0.000 0.904 80 Q CB 1.125 29.793 28.738 -0.116 0.000 1.213 80 Q HN 0.406 nan 8.270 nan 0.000 0.428 81 R N 0.529 120.970 120.500 -0.098 0.000 3.127 81 R HA -0.146 4.195 4.340 0.001 0.000 0.247 81 R C -0.444 175.815 176.300 -0.069 0.000 0.896 81 R CA 0.530 56.592 56.100 -0.065 0.000 0.624 81 R CB -2.229 28.045 30.300 -0.044 0.000 1.154 81 R HN 0.802 nan 8.270 nan 0.000 0.474 82 T N -0.690 113.818 114.554 -0.077 0.000 2.946 82 T HA 0.073 4.423 4.350 0.001 0.000 0.312 82 T C 0.479 175.181 174.700 0.002 0.000 1.066 82 T CA -0.312 61.754 62.100 -0.057 0.000 1.138 82 T CB 1.255 70.101 68.868 -0.038 0.000 1.014 82 T HN 0.246 nan 8.240 nan 0.000 0.544 83 Q N 1.713 121.535 119.800 0.036 0.000 2.416 83 Q HA 0.309 4.650 4.340 0.001 0.000 0.279 83 Q C 1.040 177.098 176.000 0.096 0.000 1.101 83 Q CA -0.952 54.890 55.803 0.065 0.000 0.830 83 Q CB 1.732 30.515 28.738 0.074 0.000 1.402 83 Q HN 0.691 nan 8.270 nan 0.000 0.445 84 Q N 0.727 120.585 119.800 0.097 0.000 2.181 84 Q HA -0.217 4.124 4.340 0.001 0.000 0.205 84 Q C 1.413 177.491 176.000 0.130 0.000 0.980 84 Q CA 2.011 57.883 55.803 0.115 0.000 0.862 84 Q CB -0.050 28.750 28.738 0.103 0.000 0.905 84 Q HN 0.714 nan 8.270 nan 0.000 0.429 85 E N -0.016 120.260 120.200 0.126 0.000 2.472 85 E HA -0.163 4.187 4.350 0.001 0.000 0.200 85 E C 0.261 176.971 176.600 0.184 0.000 1.046 85 E CA 1.018 57.500 56.400 0.136 0.000 0.871 85 E CB 0.037 29.811 29.700 0.123 0.000 0.806 85 E HN 0.258 nan 8.360 nan 0.000 0.533 86 D N 0.849 121.377 120.400 0.212 0.000 2.348 86 D HA 0.035 4.675 4.640 0.001 0.000 0.211 86 D C -0.134 176.360 176.300 0.322 0.000 0.998 86 D CA 0.261 54.447 54.000 0.308 0.000 0.873 86 D CB 0.273 41.214 40.800 0.234 0.000 0.925 86 D HN -0.021 nan 8.370 nan 0.000 0.524 87 S N 0.767 116.606 115.700 0.232 0.000 2.481 87 S HA 0.504 4.974 4.470 0.001 0.000 0.282 87 S C 0.223 174.936 174.600 0.188 0.000 1.243 87 S CA -0.172 58.162 58.200 0.223 0.000 1.078 87 S CB 0.567 63.879 63.200 0.187 0.000 0.916 87 S HN 0.321 nan 8.310 nan 0.000 0.495 88 A N 3.349 126.293 122.820 0.207 0.000 2.438 88 A HA 0.645 4.966 4.320 0.001 0.000 0.301 88 A C -1.471 176.143 177.584 0.049 0.000 1.101 88 A CA -0.703 51.363 52.037 0.049 0.000 0.621 88 A CB 0.646 19.570 19.000 -0.127 0.000 1.350 88 A HN 0.491 nan 8.150 nan 0.000 0.496 89 V N 0.990 120.858 119.914 -0.076 0.000 2.370 89 V HA 0.457 4.577 4.120 0.001 0.000 0.283 89 V C -1.340 174.692 176.094 -0.104 0.000 1.023 89 V CA -0.182 62.111 62.300 -0.012 0.000 0.857 89 V CB 0.769 32.572 31.823 -0.033 0.000 0.985 89 V HN 0.628 nan 8.190 nan 0.000 0.443 90 Y N 5.391 125.778 120.300 0.145 0.000 2.341 90 Y HA 0.566 5.116 4.550 0.001 0.000 0.340 90 Y C 0.209 176.290 175.900 0.303 0.000 0.997 90 Y CA -0.407 57.853 58.100 0.267 0.000 1.149 90 Y CB 1.010 39.653 38.460 0.304 0.000 1.171 90 Y HN 0.446 nan 8.280 nan 0.000 0.494 91 L N 3.111 124.579 121.223 0.409 0.000 2.344 91 L HA 0.624 4.965 4.340 0.001 0.000 0.272 91 L C -0.502 176.566 176.870 0.329 0.000 1.035 91 L CA -0.751 54.309 54.840 0.367 0.000 0.807 91 L CB 1.582 43.859 42.059 0.363 0.000 1.237 91 L HN 0.646 nan 8.230 nan 0.000 0.442 92 c N 2.088 120.753 118.600 0.107 0.000 2.547 92 c HA 0.922 5.493 4.570 0.001 0.000 0.313 92 c C -0.512 173.442 174.090 -0.226 0.000 1.191 92 c CA -0.341 55.817 56.329 -0.284 0.000 1.474 92 c CB 0.765 42.914 42.510 -0.602 0.000 2.081 92 c HN 0.889 nan 8.230 nan 0.000 0.476 93 A N 3.897 126.529 122.820 -0.314 0.000 2.455 93 A HA 0.890 5.210 4.320 0.001 0.000 0.300 93 A C -0.468 177.081 177.584 -0.059 0.000 1.040 93 A CA -0.110 51.634 52.037 -0.487 0.000 0.697 93 A CB 1.578 19.712 19.000 -1.443 0.000 1.265 93 A HN 1.607 nan 8.150 nan 0.000 0.407 94 S N 0.846 116.566 115.700 0.033 0.000 2.600 94 S HA 0.956 5.426 4.470 0.001 0.000 0.300 94 S C -0.237 174.475 174.600 0.187 0.000 1.087 94 S CA 0.139 58.451 58.200 0.186 0.000 0.965 94 S CB 1.701 65.026 63.200 0.208 0.000 1.089 94 S HN 2.180 nan 8.310 nan 0.000 0.496 95 S N 0.562 116.282 115.700 0.034 0.000 2.615 95 S HA 0.498 4.968 4.470 0.001 0.000 0.269 95 S C 0.177 174.528 174.600 -0.416 0.000 1.161 95 S CA -0.767 57.270 58.200 -0.272 0.000 0.817 95 S CB 0.761 64.033 63.200 0.120 0.000 1.131 95 S HN 0.749 nan 8.310 nan 0.000 0.467 96 L N 1.324 122.272 121.223 -0.459 0.000 2.079 96 L HA 0.324 4.665 4.340 0.001 0.000 0.210 96 L C 0.951 177.725 176.870 -0.161 0.000 1.081 96 L CA 2.696 57.338 54.840 -0.330 0.000 0.752 96 L CB -0.872 40.899 42.059 -0.480 0.000 0.896 96 L HN 1.105 nan 8.230 nan 0.000 0.433 97 G N -3.200 105.643 108.800 0.072 0.000 2.677 97 G HA2 0.344 4.305 3.960 0.001 0.000 0.291 97 G HA3 0.344 4.305 3.960 0.001 0.000 0.291 97 G C -0.125 175.025 174.900 0.418 0.000 1.435 97 G CA 0.154 45.426 45.100 0.287 0.000 0.826 97 G HN 0.207 nan 8.290 nan 0.000 0.491 98 Q N -0.474 119.524 119.800 0.330 0.000 2.173 98 Q HA -0.144 4.196 4.340 0.001 0.000 0.208 98 Q C 1.934 178.078 176.000 0.240 0.000 0.989 98 Q CA 2.436 58.410 55.803 0.284 0.000 0.872 98 Q CB -0.149 28.616 28.738 0.045 0.000 0.909 98 Q HN 0.662 nan 8.270 nan 0.000 0.420 99 A N -0.774 122.117 122.820 0.117 0.000 2.308 99 A HA 0.240 4.560 4.320 0.001 0.000 0.217 99 A C -0.176 177.292 177.584 -0.195 0.000 1.216 99 A CA -0.455 51.528 52.037 -0.091 0.000 0.864 99 A CB 0.008 18.872 19.000 -0.226 0.000 0.902 99 A HN 0.319 nan 8.150 nan 0.000 0.499 106 Q N 1.875 121.573 119.800 -0.169 0.000 2.256 106 Q HA 0.331 4.671 4.340 0.001 0.000 0.254 106 Q C -1.302 174.525 176.000 -0.289 0.000 0.916 106 Q CA -0.481 55.201 55.803 -0.201 0.000 0.932 106 Q CB 1.155 29.661 28.738 -0.387 0.000 1.207 106 Q HN 0.447 nan 8.270 nan 0.000 0.426 107 Y N 1.898 122.150 120.300 -0.079 0.000 2.342 107 Y HA 0.320 4.871 4.550 0.001 0.000 0.338 107 Y C -0.522 175.338 175.900 -0.067 0.000 0.965 107 Y CA -0.561 57.559 58.100 0.034 0.000 1.159 107 Y CB 0.599 39.113 38.460 0.089 0.000 1.157 107 Y HN 0.501 nan 8.280 nan 0.000 0.486 108 F N 1.104 121.091 119.950 0.061 0.000 2.380 108 F HA 0.652 5.180 4.527 0.002 0.000 0.321 108 F C 1.078 176.891 175.800 0.022 0.000 1.103 108 F CA -0.556 57.455 58.000 0.018 0.000 1.067 108 F CB 0.945 39.912 39.000 -0.055 0.000 1.265 108 F HN 0.521 nan 8.300 nan 0.000 0.517 109 G N 0.548 109.460 108.800 0.186 0.000 2.511 109 G HA2 0.405 4.366 3.960 0.001 0.000 0.316 109 G HA3 0.405 4.366 3.960 0.001 0.000 0.316 109 G C -2.014 172.936 174.900 0.082 0.000 1.210 109 G CA -1.284 43.869 45.100 0.088 0.000 0.969 109 G HN 0.442 nan 8.290 nan 0.000 0.492 110 P HA 0.063 nan 4.420 nan 0.000 0.228 110 P C 1.011 178.288 177.300 -0.037 0.000 1.151 110 P CA 1.254 64.344 63.100 -0.017 0.000 0.770 110 P CB -0.045 31.629 31.700 -0.044 0.000 0.786 111 G N -0.529 108.276 108.800 0.008 0.000 2.785 111 G HA2 -0.141 3.820 3.960 0.001 0.000 0.685 111 G HA3 -0.141 3.820 3.960 0.001 0.000 0.685 111 G C -0.723 174.158 174.900 -0.032 0.000 1.480 111 G CA -0.573 44.549 45.100 0.037 0.000 0.915 111 G HN 0.201 nan 8.290 nan 0.000 0.576 112 T N 1.138 115.728 114.554 0.060 0.000 2.770 112 T HA 0.539 4.890 4.350 0.001 0.000 0.283 112 T C 0.498 175.200 174.700 0.002 0.000 0.988 112 T CA -0.464 61.629 62.100 -0.012 0.000 0.957 112 T CB 1.304 70.232 68.868 0.099 0.000 0.930 112 T HN 0.772 nan 8.240 nan 0.000 0.443 113 R N 3.634 124.005 120.500 -0.215 0.000 2.205 113 R HA 0.482 4.823 4.340 0.001 0.000 0.342 113 R C -1.124 175.180 176.300 0.007 0.000 1.058 113 R CA -0.743 55.258 56.100 -0.164 0.000 0.904 113 R CB -0.527 29.522 30.300 -0.419 0.000 1.089 113 R HN 0.474 nan 8.270 nan 0.000 0.471 114 L N 3.380 124.723 121.223 0.199 0.000 2.317 114 L HA 0.624 4.965 4.340 0.001 0.000 0.281 114 L C -1.007 176.039 176.870 0.294 0.000 1.024 114 L CA 0.223 55.223 54.840 0.268 0.000 0.810 114 L CB 2.349 44.551 42.059 0.240 0.000 1.240 114 L HN 0.677 nan 8.230 nan 0.000 0.427 115 T N 4.258 118.976 114.554 0.274 0.000 2.848 115 T HA 0.569 4.919 4.350 0.001 0.000 0.285 115 T C -1.031 173.760 174.700 0.152 0.000 0.995 115 T CA -0.387 61.825 62.100 0.188 0.000 0.970 115 T CB 1.624 70.525 68.868 0.056 0.000 0.976 115 T HN 0.340 nan 8.240 nan 0.000 0.441 116 V N 3.298 123.311 119.914 0.167 0.000 2.357 116 V HA 0.585 4.706 4.120 0.001 0.000 0.284 116 V C 0.463 176.665 176.094 0.180 0.000 1.018 116 V CA -0.490 61.900 62.300 0.149 0.000 0.841 116 V CB 1.456 33.355 31.823 0.127 0.000 0.991 116 V HN 0.953 nan 8.190 nan 0.000 0.437 117 T N 2.295 116.962 114.554 0.189 0.000 2.949 117 T HA 0.364 4.715 4.350 0.001 0.000 0.287 117 T C 0.851 175.625 174.700 0.124 0.000 1.034 117 T CA -0.296 61.926 62.100 0.204 0.000 1.018 117 T CB 2.046 71.101 68.868 0.311 0.000 1.135 117 T HN 0.783 nan 8.240 nan 0.000 0.532 118 E N 0.835 121.088 120.200 0.087 0.000 2.107 118 E HA 0.055 4.406 4.350 0.001 0.000 0.191 118 E C -0.085 176.546 176.600 0.051 0.000 0.982 118 E CA 0.998 57.432 56.400 0.057 0.000 0.809 118 E CB 0.258 29.979 29.700 0.034 0.000 0.756 118 E HN 0.548 nan 8.360 nan 0.000 0.459 119 D N -1.776 118.658 120.400 0.056 0.000 2.947 119 D HA 0.131 4.772 4.640 0.001 0.000 0.224 119 D C 0.551 176.907 176.300 0.094 0.000 1.230 119 D CA -0.404 53.629 54.000 0.055 0.000 0.871 119 D CB 1.198 42.011 40.800 0.021 0.000 1.671 119 D HN -0.000 nan 8.370 nan 0.000 0.507 120 L N 2.717 124.017 121.223 0.127 0.000 2.353 120 L HA -0.140 4.201 4.340 0.001 0.000 0.220 120 L C 2.071 179.102 176.870 0.268 0.000 1.133 120 L CA 0.934 55.901 54.840 0.211 0.000 0.798 120 L CB -0.331 41.890 42.059 0.270 0.000 0.922 120 L HN 0.437 nan 8.230 nan 0.000 0.445 121 K N -0.639 119.852 120.400 0.150 0.000 2.574 121 K HA -0.123 4.198 4.320 0.001 0.000 0.193 121 K C 1.161 177.737 176.600 -0.039 0.000 1.035 121 K CA 1.184 57.518 56.287 0.079 0.000 0.982 121 K CB -0.367 32.099 32.500 -0.056 0.000 0.795 121 K HN 0.398 nan 8.250 nan 0.000 0.491 122 N N 0.586 119.296 118.700 0.017 0.000 2.446 122 N HA 0.004 4.744 4.740 0.001 0.000 0.179 122 N C -0.686 174.887 175.510 0.105 0.000 1.054 122 N CA -0.116 52.934 53.050 -0.001 0.000 0.905 122 N CB 0.458 38.860 38.487 -0.142 0.000 0.973 122 N HN -0.047 nan 8.380 nan 0.000 0.448 123 V N 2.068 122.042 119.914 0.100 0.000 2.470 123 V HA 0.161 4.281 4.120 0.001 0.000 0.276 123 V C -0.627 175.395 176.094 -0.121 0.000 1.040 123 V CA 0.297 62.731 62.300 0.222 0.000 1.008 123 V CB -0.243 31.695 31.823 0.190 0.000 0.990 123 V HN 0.029 nan 8.190 nan 0.000 0.477 124 F N 6.383 126.486 119.950 0.256 0.000 2.556 124 F HA 0.569 5.097 4.527 0.001 0.000 0.314 124 F C -2.175 173.453 175.800 -0.287 0.000 1.106 124 F CA -2.333 55.693 58.000 0.044 0.000 0.911 124 F CB 2.696 41.732 39.000 0.060 0.000 1.190 124 F HN 0.311 nan 8.300 nan 0.000 0.448 125 P HA 0.234 nan 4.420 nan 0.000 0.276 125 P C -2.826 174.191 177.300 -0.472 0.000 1.252 125 P CA -1.660 60.816 63.100 -1.040 0.000 0.802 125 P CB 0.776 32.172 31.700 -0.506 0.000 1.035 126 P HA 0.306 nan 4.420 nan 0.000 0.281 126 P C -0.485 176.765 177.300 -0.083 0.000 1.249 126 P CA -0.192 62.836 63.100 -0.120 0.000 0.810 126 P CB 1.231 32.772 31.700 -0.265 0.000 1.008 127 E N 0.236 120.438 120.200 0.004 0.000 2.242 127 E HA 0.448 4.799 4.350 0.001 0.000 0.275 127 E C -0.814 175.786 176.600 0.001 0.000 1.002 127 E CA -0.980 55.417 56.400 -0.006 0.000 0.841 127 E CB 1.535 31.245 29.700 0.015 0.000 1.109 127 E HN 0.177 nan 8.360 nan 0.000 0.394 128 V N 1.508 121.407 119.914 -0.025 0.000 2.656 128 V HA 0.730 4.851 4.120 0.001 0.000 0.307 128 V C -0.701 175.373 176.094 -0.032 0.000 1.051 128 V CA -0.700 61.582 62.300 -0.030 0.000 0.893 128 V CB 1.679 33.451 31.823 -0.085 0.000 0.999 128 V HN 0.762 nan 8.190 nan 0.000 0.426 129 A N 3.680 126.499 122.820 -0.002 0.000 2.449 129 A HA 0.900 5.221 4.320 0.001 0.000 0.302 129 A C -1.291 176.239 177.584 -0.090 0.000 1.048 129 A CA -0.581 51.399 52.037 -0.094 0.000 0.708 129 A CB 2.062 20.989 19.000 -0.121 0.000 1.274 129 A HN 0.650 nan 8.150 nan 0.000 0.410 130 V N 2.163 121.947 119.914 -0.218 0.000 2.417 130 V HA 0.531 4.652 4.120 0.001 0.000 0.291 130 V C -1.192 174.740 176.094 -0.269 0.000 1.024 130 V CA -0.230 62.032 62.300 -0.063 0.000 0.861 130 V CB 1.041 32.883 31.823 0.032 0.000 0.985 130 V HN 0.686 nan 8.190 nan 0.000 0.436 131 F N 2.480 122.470 119.950 0.066 0.000 2.436 131 F HA 0.488 5.018 4.527 0.005 0.000 0.340 131 F C 0.785 176.556 175.800 -0.047 0.000 1.113 131 F CA -0.760 57.254 58.000 0.022 0.000 1.022 131 F CB 1.136 40.142 39.000 0.010 0.000 1.128 131 F HN 0.461 nan 8.300 nan 0.000 0.466 132 E N 3.574 123.804 120.200 0.051 0.000 2.343 132 E HA 0.256 4.606 4.350 0.001 0.000 0.269 132 E C -2.337 174.100 176.600 -0.273 0.000 1.047 132 E CA -1.879 54.423 56.400 -0.162 0.000 0.874 132 E CB 0.255 30.008 29.700 0.088 0.000 1.033 132 E HN 0.267 nan 8.360 nan 0.000 0.409 133 P HA -0.084 nan 4.420 nan 0.000 0.264 133 P C -0.487 176.668 177.300 -0.241 0.000 1.183 133 P CA 0.225 63.009 63.100 -0.526 0.000 0.763 133 P CB 0.466 31.605 31.700 -0.934 0.000 0.807 134 S N 1.254 116.872 115.700 -0.136 0.000 2.592 134 S HA 0.131 4.602 4.470 0.001 0.000 0.271 134 S C 1.101 175.693 174.600 -0.013 0.000 1.326 134 S CA -0.276 57.898 58.200 -0.044 0.000 1.024 134 S CB 1.074 64.252 63.200 -0.037 0.000 0.921 134 S HN 0.333 nan 8.310 nan 0.000 0.527 135 E N 1.641 121.862 120.200 0.034 0.000 2.274 135 E HA 0.111 4.461 4.350 0.001 0.000 0.194 135 E C 2.015 178.641 176.600 0.044 0.000 0.996 135 E CA 1.162 57.599 56.400 0.062 0.000 0.840 135 E CB -0.622 29.124 29.700 0.076 0.000 0.772 135 E HN 0.803 nan 8.360 nan 0.000 0.491 136 A N 0.677 123.509 122.820 0.021 0.000 1.873 136 A HA -0.228 4.092 4.320 0.001 0.000 0.215 136 A C 2.173 179.772 177.584 0.024 0.000 1.186 136 A CA 1.753 53.796 52.037 0.011 0.000 0.616 136 A CB -0.574 18.412 19.000 -0.023 0.000 0.823 136 A HN 0.376 nan 8.150 nan 0.000 0.442 137 E N -0.063 120.138 120.200 0.001 0.000 2.077 137 E HA -0.169 4.181 4.350 0.001 0.000 0.193 137 E C 1.891 178.515 176.600 0.039 0.000 0.989 137 E CA 1.252 57.659 56.400 0.011 0.000 0.800 137 E CB -0.256 29.418 29.700 -0.044 0.000 0.746 137 E HN 0.659 nan 8.360 nan 0.000 0.452 138 I N 0.799 121.386 120.570 0.030 0.000 2.127 138 I HA -0.281 3.890 4.170 0.001 0.000 0.241 138 I C 2.596 178.756 176.117 0.071 0.000 1.075 138 I CA 1.074 62.406 61.300 0.054 0.000 1.334 138 I CB -0.433 37.619 38.000 0.086 0.000 1.040 138 I HN 0.113 nan 8.210 nan 0.000 0.405 139 S N -0.202 115.546 115.700 0.079 0.000 2.398 139 S HA -0.326 4.145 4.470 0.001 0.000 0.220 139 S C 2.033 176.689 174.600 0.095 0.000 1.038 139 S CA 1.835 60.085 58.200 0.082 0.000 1.080 139 S CB -0.673 62.579 63.200 0.087 0.000 1.039 139 S HN 0.472 nan 8.310 nan 0.000 0.419 140 H N 1.113 120.187 119.070 0.007 0.000 2.431 140 H HA -0.111 4.437 4.556 -0.013 0.000 0.297 140 H C 1.869 177.196 175.328 -0.001 0.000 1.115 140 H CA 2.007 58.056 56.048 0.001 0.000 1.277 140 H CB 0.010 29.769 29.762 -0.005 0.000 1.372 140 H HN 0.557 nan 8.280 nan 0.000 0.516 141 T N -4.797 109.789 114.554 0.054 0.000 3.130 141 T HA 0.098 4.449 4.350 0.001 0.000 0.288 141 T C 0.369 175.072 174.700 0.005 0.000 0.936 141 T CA 0.022 62.121 62.100 -0.003 0.000 0.897 141 T CB 0.470 69.354 68.868 0.027 0.000 1.178 141 T HN 0.176 nan 8.240 nan 0.000 0.543 142 Q N 0.527 120.342 119.800 0.025 0.000 2.480 142 Q HA -0.145 4.196 4.340 0.001 0.000 0.265 142 Q C -0.570 175.451 176.000 0.035 0.000 1.072 142 Q CA 1.193 57.018 55.803 0.036 0.000 1.018 142 Q CB -1.569 27.185 28.738 0.028 0.000 1.433 142 Q HN 0.735 nan 8.270 nan 0.000 0.513 143 K N -0.908 119.502 120.400 0.018 0.000 2.443 143 K HA 0.845 5.166 4.320 0.001 0.000 0.251 143 K C -0.828 175.744 176.600 -0.047 0.000 0.972 143 K CA -0.194 56.087 56.287 -0.010 0.000 0.833 143 K CB 2.199 34.681 32.500 -0.030 0.000 1.317 143 K HN 0.078 nan 8.250 nan 0.000 0.441 144 A N 1.057 123.812 122.820 -0.108 0.000 2.381 144 A HA 0.531 4.852 4.320 0.001 0.000 0.299 144 A C -1.092 176.301 177.584 -0.320 0.000 1.049 144 A CA -0.614 51.275 52.037 -0.246 0.000 0.715 144 A CB 1.449 20.250 19.000 -0.332 0.000 1.222 144 A HN 0.501 nan 8.150 nan 0.000 0.428 145 T N 3.235 117.589 114.554 -0.333 0.000 2.772 145 T HA 0.516 4.867 4.350 0.001 0.000 0.288 145 T C -0.472 174.008 174.700 -0.367 0.000 0.994 145 T CA -0.106 61.803 62.100 -0.319 0.000 0.951 145 T CB 0.333 69.078 68.868 -0.206 0.000 0.933 145 T HN 0.405 nan 8.240 nan 0.000 0.447 146 L N 3.703 124.665 121.223 -0.436 0.000 2.292 146 L HA 0.558 4.899 4.340 0.001 0.000 0.284 146 L C -0.127 176.694 176.870 -0.081 0.000 1.065 146 L CA -0.454 54.189 54.840 -0.328 0.000 0.806 146 L CB 1.299 43.108 42.059 -0.416 0.000 1.175 146 L HN 0.356 nan 8.230 nan 0.000 0.431 147 V N 2.177 122.174 119.914 0.138 0.000 2.459 147 V HA 0.377 4.498 4.120 0.001 0.000 0.295 147 V C -0.429 175.951 176.094 0.476 0.000 1.029 147 V CA -0.671 61.787 62.300 0.264 0.000 0.874 147 V CB 1.784 33.664 31.823 0.095 0.000 0.985 147 V HN 0.901 nan 8.190 nan 0.000 0.438 148 c N 6.821 125.703 118.600 0.470 0.000 2.355 148 c HA 0.839 5.409 4.570 0.001 0.000 0.332 148 c C -0.745 173.478 174.090 0.221 0.000 1.255 148 c CA -0.494 55.998 56.329 0.272 0.000 1.792 148 c CB 0.602 43.060 42.510 -0.088 0.000 2.300 148 c HN 0.788 nan 8.230 nan 0.000 0.515 149 L N 5.421 126.792 121.223 0.247 0.000 2.406 149 L HA 0.717 5.057 4.340 0.001 0.000 0.272 149 L C -0.031 176.935 176.870 0.159 0.000 0.980 149 L CA -0.081 54.886 54.840 0.212 0.000 0.831 149 L CB 1.467 43.702 42.059 0.292 0.000 1.253 149 L HN 0.890 nan 8.230 nan 0.000 0.406 150 A N 2.852 125.762 122.820 0.150 0.000 2.258 150 A HA 0.796 5.117 4.320 0.001 0.000 0.316 150 A C -0.181 177.613 177.584 0.350 0.000 1.279 150 A CA -0.135 51.991 52.037 0.148 0.000 0.876 150 A CB 0.446 19.448 19.000 0.004 0.000 1.170 150 A HN 0.692 nan 8.150 nan 0.000 0.520 151 T N -1.168 113.558 114.554 0.286 0.000 2.916 151 T HA 0.670 5.021 4.350 0.001 0.000 0.292 151 T C 0.707 175.541 174.700 0.224 0.000 1.055 151 T CA -0.025 62.227 62.100 0.253 0.000 1.009 151 T CB 1.462 70.404 68.868 0.123 0.000 1.118 151 T HN 2.292 nan 8.240 nan 0.000 0.497 152 G N 1.248 110.090 108.800 0.070 0.000 2.198 152 G HA2 -0.156 3.804 3.960 0.001 0.000 0.260 152 G HA3 -0.156 3.804 3.960 0.001 0.000 0.260 152 G C -0.205 174.745 174.900 0.083 0.000 1.025 152 G CA 0.366 45.453 45.100 -0.021 0.000 0.769 152 G HN 1.279 nan 8.290 nan 0.000 0.507 153 F N -1.565 118.433 119.950 0.082 0.000 2.440 153 F HA 0.891 5.417 4.527 -0.000 0.000 0.328 153 F C -0.240 175.797 175.800 0.395 0.000 1.070 153 F CA -2.966 55.110 58.000 0.128 0.000 1.011 153 F CB 1.263 40.272 39.000 0.015 0.000 1.226 153 F HN 0.207 nan 8.300 nan 0.000 0.491 154 Y N 2.327 122.924 120.300 0.496 0.000 2.474 154 Y HA 0.410 4.960 4.550 0.001 0.000 0.326 154 Y C -2.944 173.258 175.900 0.504 0.000 1.160 154 Y CA -2.073 56.306 58.100 0.465 0.000 1.056 154 Y CB 2.190 40.846 38.460 0.325 0.000 1.330 154 Y HN 0.550 nan 8.280 nan 0.000 0.447 155 P HA 0.058 nan 4.420 nan 0.000 0.286 155 P C -0.583 176.656 177.300 -0.101 0.000 1.293 155 P CA 0.069 62.682 63.100 -0.812 0.000 0.770 155 P CB 0.870 31.993 31.700 -0.962 0.000 1.206 156 D N -0.690 119.613 120.400 -0.161 0.000 2.934 156 D HA 0.022 4.662 4.640 0.001 0.000 0.237 156 D C -0.714 175.824 176.300 0.397 0.000 1.158 156 D CA -0.008 54.003 54.000 0.017 0.000 0.971 156 D CB -1.339 39.099 40.800 -0.602 0.000 1.123 156 D HN 0.163 nan 8.370 nan 0.000 0.467 157 H N 0.209 119.300 119.070 0.035 0.000 2.539 157 H HA 0.380 4.936 4.556 0.001 0.000 0.247 157 H C -0.301 174.855 175.328 -0.287 0.000 1.363 157 H CA -0.878 54.987 56.048 -0.304 0.000 1.371 157 H CB 0.159 29.652 29.762 -0.447 0.000 1.438 157 H HN 0.055 nan 8.280 nan 0.000 0.523 158 V N -0.444 119.420 119.914 -0.083 0.000 3.007 158 V HA 0.666 4.787 4.120 0.001 0.000 0.311 158 V C -0.346 175.733 176.094 -0.025 0.000 1.120 158 V CA -1.017 61.242 62.300 -0.068 0.000 0.980 158 V CB 3.277 34.934 31.823 -0.278 0.000 1.033 158 V HN 0.429 nan 8.190 nan 0.000 0.429 159 E N 2.930 123.152 120.200 0.036 0.000 2.216 159 E HA 0.565 4.916 4.350 0.001 0.000 0.260 159 E C -1.379 175.242 176.600 0.035 0.000 0.880 159 E CA -0.517 55.933 56.400 0.084 0.000 0.765 159 E CB 2.812 32.626 29.700 0.190 0.000 1.174 159 E HN 0.771 nan 8.360 nan 0.000 0.417 160 L N 2.708 123.944 121.223 0.020 0.000 2.317 160 L HA 0.566 4.906 4.340 0.001 0.000 0.281 160 L C -0.728 176.146 176.870 0.007 0.000 1.024 160 L CA -0.190 54.631 54.840 -0.032 0.000 0.810 160 L CB 1.110 43.130 42.059 -0.065 0.000 1.240 160 L HN 0.655 nan 8.230 nan 0.000 0.427 161 S N 1.738 117.425 115.700 -0.022 0.000 2.588 161 S HA 0.596 5.067 4.470 0.001 0.000 0.275 161 S C -1.639 172.939 174.600 -0.036 0.000 1.130 161 S CA -0.849 57.372 58.200 0.035 0.000 0.855 161 S CB 1.109 64.406 63.200 0.162 0.000 1.116 161 S HN 0.560 nan 8.310 nan 0.000 0.472 162 W N 0.364 121.638 121.300 -0.043 0.000 2.551 162 W HA 0.715 5.376 4.660 0.003 0.000 0.330 162 W C -1.443 174.967 176.519 -0.182 0.000 1.063 162 W CA -0.101 57.252 57.345 0.014 0.000 1.222 162 W CB 1.369 30.810 29.460 -0.032 0.000 1.349 162 W HN 0.677 nan 8.180 nan 0.000 0.536 163 W N 2.620 124.046 121.300 0.210 0.000 2.683 163 W HA 0.616 5.276 4.660 0.001 0.000 0.329 163 W C -1.284 175.302 176.519 0.112 0.000 1.037 163 W CA -0.997 56.411 57.345 0.104 0.000 1.232 163 W CB 1.198 30.679 29.460 0.036 0.000 1.390 163 W HN -0.163 nan 8.180 nan 0.000 0.465 164 V N 4.604 124.642 119.914 0.207 0.000 2.409 164 V HA 0.245 4.365 4.120 0.001 0.000 0.291 164 V C 0.169 176.323 176.094 0.100 0.000 1.020 164 V CA -1.139 61.221 62.300 0.101 0.000 0.848 164 V CB 1.378 33.260 31.823 0.098 0.000 0.990 164 V HN 0.717 nan 8.190 nan 0.000 0.430 165 N N 4.250 122.981 118.700 0.050 0.000 2.696 165 N HA -0.253 4.488 4.740 0.001 0.000 0.249 165 N C 1.164 176.755 175.510 0.134 0.000 1.090 165 N CA 1.561 54.661 53.050 0.084 0.000 0.716 165 N CB -0.947 37.575 38.487 0.058 0.000 1.020 165 N HN 1.461 nan 8.380 nan 0.000 0.548 166 G N -1.502 107.429 108.800 0.218 0.000 2.284 166 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 166 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 166 G C 0.033 175.174 174.900 0.402 0.000 1.009 166 G CA 0.453 45.709 45.100 0.261 0.000 0.625 166 G HN 0.446 nan 8.290 nan 0.000 0.501 167 K N 0.981 121.534 120.400 0.255 0.000 2.123 167 K HA 0.493 4.814 4.320 0.001 0.000 0.259 167 K C -0.213 176.274 176.600 -0.188 0.000 0.960 167 K CA -0.598 55.750 56.287 0.100 0.000 0.872 167 K CB 1.717 34.237 32.500 0.033 0.000 1.079 167 K HN 0.243 nan 8.250 nan 0.000 0.440 168 E N 2.095 121.859 120.200 -0.726 0.000 2.338 168 E HA 0.120 4.471 4.350 0.001 0.000 0.272 168 E C -0.826 175.397 176.600 -0.628 0.000 1.029 168 E CA -0.479 55.222 56.400 -1.165 0.000 0.872 168 E CB 0.988 29.794 29.700 -1.490 0.000 1.015 168 E HN 0.345 nan 8.360 nan 0.000 0.417 169 V N 2.347 121.937 119.914 -0.540 0.000 2.715 169 V HA 0.408 4.528 4.120 0.001 0.000 0.310 169 V C 0.084 175.884 176.094 -0.492 0.000 1.054 169 V CA -0.426 61.653 62.300 -0.368 0.000 0.928 169 V CB 1.787 33.508 31.823 -0.169 0.000 1.007 169 V HN 0.804 nan 8.190 nan 0.000 0.437 170 H N 0.700 119.725 119.070 -0.075 0.000 2.545 170 H HA 0.289 4.845 4.556 0.000 0.000 0.251 170 H C 0.925 176.216 175.328 -0.062 0.000 0.934 170 H CA 0.624 56.644 56.048 -0.048 0.000 1.116 170 H CB 0.526 30.261 29.762 -0.045 0.000 1.439 170 H HN 0.680 nan 8.280 nan 0.000 0.445 171 S N 0.579 116.305 115.700 0.045 0.000 2.544 171 S HA 0.253 4.724 4.470 0.001 0.000 0.290 171 S C 1.203 175.750 174.600 -0.088 0.000 1.276 171 S CA 0.820 59.007 58.200 -0.021 0.000 1.075 171 S CB 0.295 63.474 63.200 -0.035 0.000 0.849 171 S HN 0.771 nan 8.310 nan 0.000 0.494 172 G N 1.672 110.417 108.800 -0.092 0.000 2.160 172 G HA2 -0.201 3.759 3.960 0.001 0.000 0.244 172 G HA3 -0.201 3.759 3.960 0.001 0.000 0.244 172 G C -0.132 174.650 174.900 -0.197 0.000 1.022 172 G CA -0.016 44.995 45.100 -0.147 0.000 0.741 172 G HN 0.737 nan 8.290 nan 0.000 0.508 173 V N -0.249 119.591 119.914 -0.123 0.000 2.628 173 V HA 0.846 4.967 4.120 0.001 0.000 0.306 173 V C 0.184 176.273 176.094 -0.008 0.000 1.045 173 V CA -0.099 62.136 62.300 -0.107 0.000 0.905 173 V CB 2.148 33.971 31.823 -0.000 0.000 0.997 173 V HN 0.586 nan 8.190 nan 0.000 0.436 174 S N 2.371 118.087 115.700 0.026 0.000 2.775 174 S HA 0.545 5.015 4.470 0.001 0.000 0.277 174 S C -0.497 174.170 174.600 0.111 0.000 1.156 174 S CA -0.348 57.884 58.200 0.053 0.000 1.081 174 S CB 0.979 64.186 63.200 0.011 0.000 1.054 174 S HN 0.821 nan 8.310 nan 0.000 0.482 175 T N 3.727 118.356 114.554 0.124 0.000 2.859 175 T HA 0.378 4.728 4.350 0.001 0.000 0.281 175 T C -0.785 173.972 174.700 0.095 0.000 1.005 175 T CA -0.757 61.424 62.100 0.135 0.000 1.025 175 T CB 0.892 69.846 68.868 0.145 0.000 0.977 175 T HN 0.505 nan 8.240 nan 0.000 0.458 176 D N 3.854 124.311 120.400 0.094 0.000 2.458 176 D HA 0.098 4.739 4.640 0.001 0.000 0.243 176 D C -1.351 174.994 176.300 0.074 0.000 1.146 176 D CA -1.480 52.567 54.000 0.078 0.000 0.877 176 D CB 0.990 41.841 40.800 0.085 0.000 1.176 176 D HN 0.233 nan 8.370 nan 0.000 0.461 177 P HA -0.090 nan 4.420 nan 0.000 0.217 177 P C 0.228 177.559 177.300 0.052 0.000 1.150 177 P CA 1.157 64.286 63.100 0.048 0.000 0.832 177 P CB 0.451 32.170 31.700 0.031 0.000 0.787 178 Q N -1.574 118.260 119.800 0.057 0.000 2.421 178 Q HA 0.425 4.765 4.340 0.001 0.000 0.280 178 Q C -2.720 173.330 176.000 0.084 0.000 1.085 178 Q CA -2.247 53.590 55.803 0.057 0.000 0.807 178 Q CB 1.627 30.390 28.738 0.040 0.000 1.405 178 Q HN -0.073 nan 8.270 nan 0.000 0.419 179 P HA 0.257 nan 4.420 nan 0.000 0.277 179 P C -0.716 176.688 177.300 0.172 0.000 1.240 179 P CA -0.603 62.587 63.100 0.149 0.000 0.798 179 P CB 0.590 32.368 31.700 0.129 0.000 0.979 180 L N 2.428 123.748 121.223 0.162 0.000 2.375 180 L HA 0.296 4.636 4.340 0.001 0.000 0.271 180 L C 0.725 177.674 176.870 0.132 0.000 1.107 180 L CA -0.045 54.868 54.840 0.123 0.000 0.806 180 L CB 0.259 42.359 42.059 0.069 0.000 1.146 180 L HN 0.234 nan 8.230 nan 0.000 0.447 181 K N 2.352 122.796 120.400 0.073 0.000 2.205 181 K HA 0.169 4.489 4.320 0.001 0.000 0.279 181 K C 0.555 177.098 176.600 -0.094 0.000 1.027 181 K CA -0.276 55.965 56.287 -0.077 0.000 0.932 181 K CB 1.097 33.553 32.500 -0.072 0.000 1.032 181 K HN 0.577 nan 8.250 nan 0.000 0.466 182 E N 1.182 121.285 120.200 -0.161 0.000 2.170 182 E HA -0.086 4.265 4.350 0.001 0.000 0.191 182 E C -0.008 176.531 176.600 -0.102 0.000 0.981 182 E CA 0.789 57.119 56.400 -0.116 0.000 0.830 182 E CB 0.437 30.056 29.700 -0.136 0.000 0.775 182 E HN 0.332 nan 8.360 nan 0.000 0.470 183 Q N -0.123 119.601 119.800 -0.127 0.000 2.965 183 Q HA 0.173 4.514 4.340 0.001 0.000 0.288 183 Q C -2.201 173.747 176.000 -0.086 0.000 0.974 183 Q CA -1.637 54.108 55.803 -0.098 0.000 0.849 183 Q CB 1.278 29.952 28.738 -0.107 0.000 1.280 183 Q HN 0.068 nan 8.270 nan 0.000 0.441 184 P HA -0.256 nan 4.420 nan 0.000 0.218 184 P C 1.152 178.435 177.300 -0.028 0.000 1.154 184 P CA 2.090 65.169 63.100 -0.036 0.000 0.872 184 P CB 0.384 32.072 31.700 -0.019 0.000 0.790 185 A N -0.705 122.097 122.820 -0.030 0.000 1.865 185 A HA -0.129 4.191 4.320 0.001 0.000 0.217 185 A C 1.224 178.793 177.584 -0.026 0.000 1.191 185 A CA 1.112 53.136 52.037 -0.022 0.000 0.623 185 A CB -1.546 17.440 19.000 -0.023 0.000 0.826 185 A HN 0.095 nan 8.150 nan 0.000 0.444 186 L N -0.447 120.751 121.223 -0.041 0.000 2.473 186 L HA 0.054 4.395 4.340 0.001 0.000 0.268 186 L C 1.372 178.216 176.870 -0.044 0.000 1.215 186 L CA 0.090 54.902 54.840 -0.046 0.000 0.823 186 L CB 0.128 42.147 42.059 -0.066 0.000 1.099 186 L HN 0.492 nan 8.230 nan 0.000 0.483 187 N N -0.361 118.318 118.700 -0.034 0.000 2.373 187 N HA -0.032 4.708 4.740 0.001 0.000 0.181 187 N C -0.015 175.475 175.510 -0.033 0.000 1.082 187 N CA 0.042 53.084 53.050 -0.013 0.000 0.885 187 N CB 0.441 38.933 38.487 0.008 0.000 0.977 187 N HN 0.697 nan 8.380 nan 0.000 0.462 188 D N -0.373 119.970 120.400 -0.095 0.000 2.424 188 D HA 0.039 4.679 4.640 0.001 0.000 0.220 188 D C -0.109 176.037 176.300 -0.256 0.000 1.150 188 D CA -0.067 53.812 54.000 -0.202 0.000 0.831 188 D CB 0.653 41.334 40.800 -0.198 0.000 0.981 188 D HN -0.033 nan 8.370 nan 0.000 0.500 189 S N 0.914 116.494 115.700 -0.200 0.000 2.573 189 S HA -0.010 4.461 4.470 0.001 0.000 0.297 189 S C 0.684 175.058 174.600 -0.378 0.000 1.280 189 S CA -0.143 57.899 58.200 -0.263 0.000 1.061 189 S CB 0.514 63.560 63.200 -0.257 0.000 0.812 189 S HN 0.107 nan 8.310 nan 0.000 0.500 190 R N 1.918 122.220 120.500 -0.329 0.000 2.541 190 R HA 0.397 4.738 4.340 0.001 0.000 0.263 190 R C -0.847 175.098 176.300 -0.592 0.000 1.112 190 R CA -0.395 55.531 56.100 -0.291 0.000 1.170 190 R CB 0.352 30.549 30.300 -0.172 0.000 1.167 190 R HN 0.632 nan 8.270 nan 0.000 0.582 191 Y N -1.084 118.939 120.300 -0.462 0.000 2.587 191 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 191 Y C -0.070 175.302 175.900 -0.879 0.000 1.065 191 Y CA -0.925 56.753 58.100 -0.704 0.000 1.126 191 Y CB 2.075 40.021 38.460 -0.857 0.000 1.279 191 Y HN 0.606 nan 8.280 nan 0.000 0.489 192 A N 2.018 124.730 122.820 -0.180 0.000 2.393 192 A HA 0.760 5.081 4.320 0.001 0.000 0.306 192 A C -2.076 175.675 177.584 0.280 0.000 1.050 192 A CA -0.570 51.536 52.037 0.115 0.000 0.724 192 A CB 1.305 20.348 19.000 0.071 0.000 1.248 192 A HN 0.632 nan 8.150 nan 0.000 0.424 193 L N 1.457 122.939 121.223 0.432 0.000 2.333 193 L HA 0.901 5.242 4.340 0.001 0.000 0.263 193 L C -0.077 176.908 176.870 0.191 0.000 1.014 193 L CA 0.024 55.049 54.840 0.309 0.000 0.820 193 L CB 2.264 44.531 42.059 0.347 0.000 1.352 193 L HN 0.790 nan 8.230 nan 0.000 0.421 194 S N 1.586 117.372 115.700 0.143 0.000 2.549 194 S HA 0.881 5.352 4.470 0.001 0.000 0.280 194 S C -1.376 173.308 174.600 0.139 0.000 1.109 194 S CA -0.281 57.992 58.200 0.121 0.000 0.905 194 S CB 1.499 64.749 63.200 0.082 0.000 1.081 194 S HN 0.891 nan 8.310 nan 0.000 0.477 195 S N 1.648 117.464 115.700 0.194 0.000 2.579 195 S HA 0.771 5.242 4.470 0.001 0.000 0.272 195 S C -1.666 173.169 174.600 0.391 0.000 1.141 195 S CA -0.739 57.642 58.200 0.300 0.000 0.843 195 S CB 1.321 64.755 63.200 0.391 0.000 1.122 195 S HN 0.811 nan 8.310 nan 0.000 0.468 196 R N 0.820 121.488 120.500 0.280 0.000 2.744 196 R HA 0.718 5.058 4.340 0.001 0.000 0.279 196 R C -1.760 174.331 176.300 -0.349 0.000 0.977 196 R CA -0.754 55.362 56.100 0.026 0.000 0.906 196 R CB 1.942 32.218 30.300 -0.040 0.000 1.197 196 R HN 0.462 nan 8.270 nan 0.000 0.463 197 L N 1.520 122.298 121.223 -0.743 0.000 2.409 197 L HA 0.546 4.886 4.340 0.001 0.000 0.272 197 L C -1.179 175.342 176.870 -0.583 0.000 0.980 197 L CA -0.295 53.976 54.840 -0.948 0.000 0.826 197 L CB 1.659 42.714 42.059 -1.674 0.000 1.268 197 L HN 0.557 nan 8.230 nan 0.000 0.407 198 R N 4.489 124.746 120.500 -0.404 0.000 2.439 198 R HA 0.828 5.169 4.340 0.001 0.000 0.310 198 R C -1.381 174.766 176.300 -0.256 0.000 0.955 198 R CA -0.570 55.350 56.100 -0.299 0.000 0.853 198 R CB 1.565 31.741 30.300 -0.208 0.000 1.171 198 R HN 0.628 nan 8.270 nan 0.000 0.449 199 V N 0.409 120.187 119.914 -0.228 0.000 3.126 199 V HA 0.655 4.776 4.120 0.001 0.000 0.314 199 V C -0.020 176.048 176.094 -0.042 0.000 1.138 199 V CA -1.029 61.172 62.300 -0.166 0.000 1.034 199 V CB 1.744 33.438 31.823 -0.214 0.000 1.075 199 V HN 0.851 nan 8.190 nan 0.000 0.442 200 S N 0.980 116.704 115.700 0.040 0.000 2.593 200 S HA 0.584 5.054 4.470 0.001 0.000 0.269 200 S C 1.379 176.091 174.600 0.187 0.000 1.334 200 S CA 0.078 58.335 58.200 0.094 0.000 1.015 200 S CB 1.163 64.428 63.200 0.108 0.000 0.912 200 S HN 1.936 nan 8.310 nan 0.000 0.541 201 A N 1.920 124.835 122.820 0.158 0.000 1.892 201 A HA -0.118 4.202 4.320 0.001 0.000 0.218 201 A C 2.434 180.176 177.584 0.263 0.000 1.188 201 A CA 2.368 54.536 52.037 0.219 0.000 0.631 201 A CB -2.140 16.953 19.000 0.155 0.000 0.822 201 A HN 1.338 nan 8.150 nan 0.000 0.447 202 T N -3.968 110.707 114.554 0.203 0.000 3.025 202 T HA -0.086 4.265 4.350 0.001 0.000 0.270 202 T C 1.408 176.233 174.700 0.208 0.000 1.126 202 T CA 1.434 63.636 62.100 0.170 0.000 1.105 202 T CB -0.383 68.557 68.868 0.121 0.000 0.884 202 T HN 0.350 nan 8.240 nan 0.000 0.522 203 F N 0.220 120.276 119.950 0.177 0.000 2.317 203 F HA 0.282 4.811 4.527 0.002 0.000 0.290 203 F C 1.991 177.999 175.800 0.347 0.000 1.075 203 F CA -0.150 57.984 58.000 0.224 0.000 1.380 203 F CB -0.236 38.901 39.000 0.227 0.000 1.093 203 F HN 0.302 nan 8.300 nan 0.000 0.524 204 W N 1.567 123.157 121.300 0.484 0.000 2.800 204 W HA -0.039 4.626 4.660 0.008 0.000 0.249 204 W C 0.791 177.460 176.519 0.249 0.000 1.294 204 W CA 0.737 58.307 57.345 0.376 0.000 1.402 204 W CB -0.257 29.251 29.460 0.079 0.000 1.126 204 W HN 0.196 nan 8.180 nan 0.000 0.652 205 Q N 0.520 120.364 119.800 0.072 0.000 2.403 205 Q HA -0.037 4.303 4.340 0.001 0.000 0.203 205 Q C 0.414 176.358 176.000 -0.092 0.000 0.932 205 Q CA 0.075 55.836 55.803 -0.069 0.000 0.945 205 Q CB -0.093 28.684 28.738 0.065 0.000 1.045 205 Q HN -0.016 nan 8.270 nan 0.000 0.511 206 N N 1.752 120.405 118.700 -0.078 0.000 2.469 206 N HA 0.059 4.800 4.740 0.001 0.000 0.239 206 N C -1.858 173.605 175.510 -0.079 0.000 1.053 206 N CA -1.916 51.077 53.050 -0.095 0.000 0.937 206 N CB 1.206 39.596 38.487 -0.162 0.000 1.163 206 N HN -0.034 nan 8.380 nan 0.000 0.509 207 P HA -0.138 nan 4.420 nan 0.000 0.221 207 P C 0.470 177.800 177.300 0.051 0.000 1.145 207 P CA 1.052 64.124 63.100 -0.047 0.000 0.795 207 P CB 0.378 32.020 31.700 -0.098 0.000 0.775 208 R N -1.032 119.475 120.500 0.012 0.000 2.313 208 R HA 0.115 4.456 4.340 0.001 0.000 0.199 208 R C 0.459 176.894 176.300 0.224 0.000 0.958 208 R CA -0.058 56.085 56.100 0.071 0.000 1.047 208 R CB -0.360 29.928 30.300 -0.020 0.000 0.955 208 R HN 0.211 nan 8.270 nan 0.000 0.481 209 N N 1.047 119.829 118.700 0.137 0.000 2.455 209 N HA 0.029 4.769 4.740 0.001 0.000 0.280 209 N C -1.024 174.404 175.510 -0.137 0.000 1.055 209 N CA -0.075 52.926 53.050 -0.082 0.000 0.961 209 N CB 1.130 39.445 38.487 -0.287 0.000 1.121 209 N HN 0.080 nan 8.380 nan 0.000 0.476 210 H N 1.643 120.388 119.070 -0.542 0.000 2.459 210 H HA 0.422 4.979 4.556 0.002 0.000 0.332 210 H C -1.181 173.707 175.328 -0.733 0.000 1.094 210 H CA -0.390 55.147 56.048 -0.851 0.000 1.224 210 H CB 0.245 29.532 29.762 -0.792 0.000 1.449 210 H HN 0.335 nan 8.280 nan 0.000 0.484 211 F N 4.188 123.859 119.950 -0.464 0.000 2.477 211 F HA 0.433 4.963 4.527 0.005 0.000 0.335 211 F C 0.171 175.820 175.800 -0.252 0.000 1.130 211 F CA -0.776 57.156 58.000 -0.114 0.000 0.948 211 F CB 1.384 40.487 39.000 0.172 0.000 1.154 211 F HN 0.342 nan 8.300 nan 0.000 0.439 212 R N 2.572 123.127 120.500 0.091 0.000 2.561 212 R HA 0.635 4.976 4.340 0.001 0.000 0.297 212 R C -1.663 174.660 176.300 0.038 0.000 0.969 212 R CA -0.525 55.569 56.100 -0.009 0.000 0.879 212 R CB 1.639 31.897 30.300 -0.070 0.000 1.178 212 R HN 0.851 nan 8.270 nan 0.000 0.445 213 c N 4.810 123.287 118.600 -0.205 0.000 2.255 213 c HA 0.359 4.930 4.570 0.001 0.000 0.326 213 c C -0.175 173.729 174.090 -0.311 0.000 1.258 213 c CA -0.269 55.727 56.329 -0.556 0.000 1.676 213 c CB 0.568 42.635 42.510 -0.738 0.000 2.314 213 c HN 0.891 nan 8.230 nan 0.000 0.509 214 Q N 4.459 124.131 119.800 -0.213 0.000 2.282 214 Q HA 0.692 5.033 4.340 0.001 0.000 0.260 214 Q C -1.508 174.412 176.000 -0.133 0.000 0.964 214 Q CA -0.452 55.265 55.803 -0.144 0.000 0.880 214 Q CB 1.554 30.240 28.738 -0.086 0.000 1.286 214 Q HN 0.678 nan 8.270 nan 0.000 0.445 215 V N 4.040 123.871 119.914 -0.139 0.000 2.409 215 V HA 0.195 4.316 4.120 0.001 0.000 0.290 215 V C -0.731 175.301 176.094 -0.104 0.000 1.017 215 V CA -0.786 61.435 62.300 -0.132 0.000 0.841 215 V CB 1.422 33.135 31.823 -0.183 0.000 1.003 215 V HN 0.778 nan 8.190 nan 0.000 0.426 216 Q N 4.202 123.958 119.800 -0.073 0.000 2.337 216 Q HA 0.423 4.764 4.340 0.001 0.000 0.255 216 Q C -1.237 174.680 176.000 -0.137 0.000 0.997 216 Q CA -0.015 55.713 55.803 -0.125 0.000 0.925 216 Q CB 0.895 29.583 28.738 -0.083 0.000 1.212 216 Q HN 0.582 nan 8.270 nan 0.000 0.436 217 F N 4.596 124.341 119.950 -0.341 0.000 2.421 217 F HA 0.479 5.007 4.527 0.001 0.000 0.337 217 F C -1.522 174.041 175.800 -0.395 0.000 1.105 217 F CA -0.906 56.929 58.000 -0.275 0.000 1.049 217 F CB 0.821 39.705 39.000 -0.193 0.000 1.139 217 F HN 0.519 nan 8.300 nan 0.000 0.479 218 Y N 4.558 124.231 120.300 -1.044 0.000 2.356 218 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 218 Y C 0.529 175.781 175.900 -1.081 0.000 0.958 218 Y CA -0.375 57.257 58.100 -0.781 0.000 1.196 218 Y CB 1.351 39.526 38.460 -0.475 0.000 1.137 218 Y HN 0.778 nan 8.280 nan 0.000 0.485 219 G N 1.499 109.934 108.800 -0.609 0.000 3.183 219 G HA2 0.493 4.454 3.960 0.001 0.000 0.247 219 G HA3 0.493 4.454 3.960 0.001 0.000 0.247 219 G C -1.271 173.552 174.900 -0.128 0.000 1.211 219 G CA -1.065 43.818 45.100 -0.362 0.000 0.835 219 G HN 0.268 nan 8.290 nan 0.000 0.604 220 L N 1.268 122.441 121.223 -0.083 0.000 2.529 220 L HA 0.281 4.621 4.340 0.001 0.000 0.287 220 L C 1.384 178.222 176.870 -0.054 0.000 1.241 220 L CA 0.126 54.930 54.840 -0.061 0.000 0.857 220 L CB 0.586 42.582 42.059 -0.105 0.000 1.113 220 L HN 0.685 nan 8.230 nan 0.000 0.504 221 S N 0.998 116.687 115.700 -0.018 0.000 2.767 221 S HA 0.419 4.890 4.470 0.001 0.000 0.300 221 S C 0.833 175.431 174.600 -0.004 0.000 1.123 221 S CA -0.760 57.434 58.200 -0.010 0.000 0.992 221 S CB 0.995 64.201 63.200 0.010 0.000 1.138 221 S HN 0.600 nan 8.310 nan 0.000 0.550 222 E N 0.887 121.088 120.200 0.001 0.000 2.085 222 E HA -0.200 4.151 4.350 0.001 0.000 0.194 222 E C 1.608 178.222 176.600 0.023 0.000 0.994 222 E CA 1.381 57.787 56.400 0.010 0.000 0.801 222 E CB -0.485 29.220 29.700 0.009 0.000 0.743 222 E HN 0.670 nan 8.360 nan 0.000 0.453 223 N N 0.758 119.471 118.700 0.022 0.000 2.443 223 N HA -0.093 4.647 4.740 0.001 0.000 0.184 223 N C -0.132 175.402 175.510 0.040 0.000 1.037 223 N CA 0.000 53.067 53.050 0.027 0.000 0.896 223 N CB 0.121 38.621 38.487 0.022 0.000 0.959 223 N HN 0.086 nan 8.380 nan 0.000 0.442 224 D N 1.165 121.593 120.400 0.046 0.000 2.345 224 D HA 0.116 4.756 4.640 0.001 0.000 0.247 224 D C -0.135 176.231 176.300 0.111 0.000 1.108 224 D CA 0.238 54.282 54.000 0.073 0.000 0.894 224 D CB 0.965 41.805 40.800 0.067 0.000 1.203 224 D HN 0.056 nan 8.370 nan 0.000 0.430 225 E N 1.037 121.317 120.200 0.134 0.000 2.313 225 E HA 0.314 4.664 4.350 0.001 0.000 0.272 225 E C -0.933 175.846 176.600 0.298 0.000 1.038 225 E CA -0.652 55.842 56.400 0.157 0.000 0.863 225 E CB 1.277 31.030 29.700 0.089 0.000 1.060 225 E HN 0.378 nan 8.360 nan 0.000 0.402 226 W N 4.150 125.448 121.300 -0.004 0.000 2.934 226 W HA 0.106 4.767 4.660 0.001 0.000 0.333 226 W C -0.382 176.133 176.519 -0.007 0.000 1.035 226 W CA -0.475 56.865 57.345 -0.008 0.000 1.256 226 W CB 1.648 31.103 29.460 -0.007 0.000 1.306 226 W HN 0.710 nan 8.180 nan 0.000 0.430 227 T N -0.567 113.695 114.554 -0.486 0.000 2.990 227 T HA 0.106 4.457 4.350 0.001 0.000 0.250 227 T C 0.707 175.124 174.700 -0.471 0.000 1.041 227 T CA 0.118 62.008 62.100 -0.350 0.000 1.010 227 T CB 0.438 69.162 68.868 -0.239 0.000 1.003 227 T HN 0.347 nan 8.240 nan 0.000 0.499 228 Q N 1.702 120.944 119.800 -0.929 0.000 2.479 228 Q HA 0.079 4.419 4.340 0.001 0.000 0.267 228 Q C 0.427 176.289 176.000 -0.230 0.000 1.071 228 Q CA 0.257 55.684 55.803 -0.628 0.000 0.935 228 Q CB 0.577 28.801 28.738 -0.856 0.000 1.295 228 Q HN 0.369 nan 8.270 nan 0.000 0.476 229 D N 0.650 121.012 120.400 -0.064 0.000 2.194 229 D HA -0.051 4.590 4.640 0.001 0.000 0.204 229 D C 0.689 177.072 176.300 0.139 0.000 0.964 229 D CA 0.611 54.634 54.000 0.038 0.000 0.846 229 D CB 0.323 41.136 40.800 0.021 0.000 0.962 229 D HN 0.462 nan 8.370 nan 0.000 0.490 230 R N 0.917 121.537 120.500 0.199 0.000 2.641 230 R HA 0.413 4.754 4.340 0.001 0.000 0.269 230 R C 0.010 176.520 176.300 0.349 0.000 1.074 230 R CA -0.490 55.755 56.100 0.242 0.000 1.133 230 R CB 0.579 31.026 30.300 0.245 0.000 1.029 230 R HN -0.216 nan 8.270 nan 0.000 0.488 231 A N 2.542 125.472 122.820 0.184 0.000 2.587 231 A HA -0.019 4.302 4.320 0.001 0.000 0.235 231 A C 0.105 177.628 177.584 -0.101 0.000 1.044 231 A CA 0.019 52.104 52.037 0.081 0.000 0.754 231 A CB 0.000 19.009 19.000 0.015 0.000 0.968 231 A HN 0.804 nan 8.150 nan 0.000 0.509 232 K N 4.175 124.357 120.400 -0.364 0.000 2.472 232 K HA 0.063 4.384 4.320 0.001 0.000 0.280 232 K C -2.052 174.130 176.600 -0.697 0.000 1.028 232 K CA -1.011 54.591 56.287 -1.141 0.000 1.045 232 K CB 0.417 32.475 32.500 -0.736 0.000 0.902 232 K HN 0.464 nan 8.250 nan 0.000 0.478 233 P HA -0.017 nan 4.420 nan 0.000 0.249 233 P C -0.120 177.092 177.300 -0.146 0.000 1.737 233 P CA -0.217 62.690 63.100 -0.322 0.000 1.128 233 P CB -0.147 31.379 31.700 -0.290 0.000 1.942 234 V N 0.457 120.294 119.914 -0.128 0.000 3.170 234 V HA 0.432 4.552 4.120 0.001 0.000 0.309 234 V C 0.491 176.575 176.094 -0.017 0.000 1.071 234 V CA -0.449 61.799 62.300 -0.087 0.000 1.063 234 V CB 0.220 31.981 31.823 -0.104 0.000 1.123 234 V HN 0.163 nan 8.190 nan 0.000 0.464 235 T N 4.517 119.014 114.554 -0.095 0.000 2.831 235 T HA 0.349 4.700 4.350 0.001 0.000 0.291 235 T C -0.026 174.605 174.700 -0.116 0.000 0.981 235 T CA 0.452 62.446 62.100 -0.176 0.000 1.174 235 T CB -0.585 68.157 68.868 -0.211 0.000 0.929 235 T HN 1.021 nan 8.240 nan 0.000 0.532 236 Q N 2.101 121.855 119.800 -0.077 0.000 2.575 236 Q HA 0.656 4.996 4.340 0.001 0.000 0.290 236 Q C -1.405 174.548 176.000 -0.078 0.000 0.963 236 Q CA -1.243 54.521 55.803 -0.065 0.000 0.783 236 Q CB 1.460 30.187 28.738 -0.017 0.000 1.467 236 Q HN 0.564 nan 8.270 nan 0.000 0.402 237 I N -0.622 119.888 120.570 -0.100 0.000 2.493 237 I HA 0.727 4.897 4.170 0.001 0.000 0.298 237 I C -1.471 174.583 176.117 -0.106 0.000 0.998 237 I CA -0.617 60.614 61.300 -0.114 0.000 1.137 237 I CB 2.173 40.087 38.000 -0.144 0.000 1.310 237 I HN 0.448 nan 8.210 nan 0.000 0.445 238 V N 6.188 126.035 119.914 -0.112 0.000 2.483 238 V HA 0.706 4.826 4.120 0.001 0.000 0.297 238 V C -0.220 175.796 176.094 -0.130 0.000 1.027 238 V CA -0.190 62.043 62.300 -0.112 0.000 0.855 238 V CB 1.297 33.052 31.823 -0.112 0.000 0.995 238 V HN 1.007 nan 8.190 nan 0.000 0.424 239 S N 3.132 118.756 115.700 -0.127 0.000 2.599 239 S HA 0.981 5.452 4.470 0.001 0.000 0.294 239 S C -0.458 174.074 174.600 -0.114 0.000 1.094 239 S CA -0.627 57.488 58.200 -0.142 0.000 0.931 239 S CB 2.403 65.500 63.200 -0.173 0.000 1.093 239 S HN 1.271 nan 8.310 nan 0.000 0.488 240 A N 1.071 123.817 122.820 -0.124 0.000 2.386 240 A HA 0.823 5.144 4.320 0.001 0.000 0.311 240 A C -0.502 177.025 177.584 -0.096 0.000 1.068 240 A CA -0.852 51.128 52.037 -0.095 0.000 0.743 240 A CB 1.184 20.127 19.000 -0.097 0.000 1.258 240 A HN 0.967 nan 8.150 nan 0.000 0.429 241 E N 0.517 120.672 120.200 -0.076 0.000 2.359 241 E HA 0.831 5.182 4.350 0.001 0.000 0.266 241 E C -0.762 175.799 176.600 -0.065 0.000 0.920 241 E CA -1.088 55.227 56.400 -0.142 0.000 0.788 241 E CB 2.272 31.843 29.700 -0.215 0.000 1.279 241 E HN 1.163 nan 8.360 nan 0.000 0.438 242 A N 1.337 124.103 122.820 -0.090 0.000 2.547 242 A HA 0.514 4.835 4.320 0.001 0.000 0.297 242 A C -2.143 175.522 177.584 0.133 0.000 1.056 242 A CA -0.860 51.258 52.037 0.134 0.000 0.688 242 A CB 0.745 19.935 19.000 0.317 0.000 1.282 242 A HN 0.622 nan 8.150 nan 0.000 0.400 243 W N 1.217 122.672 121.300 0.258 0.000 2.496 243 W HA 0.539 5.200 4.660 0.001 0.000 0.327 243 W C 1.001 177.466 176.519 -0.090 0.000 1.086 243 W CA 0.133 57.582 57.345 0.173 0.000 1.222 243 W CB 1.700 31.216 29.460 0.093 0.000 1.304 243 W HN 1.068 nan 8.180 nan 0.000 0.547 244 G N 2.363 111.257 108.800 0.158 0.000 2.414 244 G HA2 0.133 4.094 3.960 0.001 0.000 0.236 244 G HA3 0.133 4.094 3.960 0.001 0.000 0.236 244 G C -0.659 173.876 174.900 -0.609 0.000 1.293 244 G CA -0.537 44.240 45.100 -0.540 0.000 0.869 244 G HN 0.525 nan 8.290 nan 0.000 0.556 245 R N 2.368 122.239 120.500 -1.049 0.000 2.343 245 R HA 0.535 4.875 4.340 0.001 0.000 0.320 245 R C 1.079 177.221 176.300 -0.262 0.000 0.956 245 R CA -0.164 55.694 56.100 -0.404 0.000 0.836 245 R CB 1.067 31.295 30.300 -0.120 0.000 1.151 245 R HN 0.538 nan 8.270 nan 0.000 0.450 246 A N 3.949 126.691 122.820 -0.131 0.000 1.830 246 A HA -0.054 4.267 4.320 0.001 0.000 0.214 246 A C 0.075 177.658 177.584 -0.002 0.000 1.218 246 A CA 1.575 53.574 52.037 -0.064 0.000 0.628 246 A CB -0.687 18.285 19.000 -0.047 0.000 0.860 246 A HN 0.945 nan 8.150 nan 0.000 0.454 247 D N 0.000 120.408 120.400 0.014 0.000 6.856 247 D HA 0.000 4.641 4.640 0.001 0.000 0.175 247 D CA 0.000 54.025 54.000 0.041 0.000 0.868 247 D CB 0.000 40.847 40.800 0.078 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683