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 2ak4_1_U DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GXYNVSRLNK REFSLRLESA APSQTSVYFc ASPXGLAXXX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE 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 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.889 174.900 -0.019 0.000 0.946 3 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 4 V N 1.532 121.445 119.914 -0.001 0.000 2.509 4 V HA 0.760 4.880 4.120 -0.000 0.000 0.284 4 V C 0.342 176.441 176.094 0.008 0.000 1.047 4 V CA 0.787 63.079 62.300 -0.014 0.000 0.952 4 V CB 0.930 32.731 31.823 -0.037 0.000 0.988 4 V HN 1.470 nan 8.190 nan 0.000 0.469 5 T N 3.878 118.433 114.554 0.002 0.000 2.940 5 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 5 T C -0.629 174.083 174.700 0.020 0.000 1.033 5 T CA -0.730 61.380 62.100 0.016 0.000 1.033 5 T CB 1.843 70.721 68.868 0.017 0.000 1.079 5 T HN 0.844 nan 8.240 nan 0.000 0.496 6 Q N 0.476 120.294 119.800 0.030 0.000 2.345 6 Q HA 0.609 4.949 4.340 -0.000 0.000 0.275 6 Q C -1.139 174.882 176.000 0.036 0.000 1.063 6 Q CA -0.978 54.858 55.803 0.055 0.000 0.819 6 Q CB 2.665 31.441 28.738 0.063 0.000 1.356 6 Q HN 0.990 nan 8.270 nan 0.000 0.418 7 T N -1.191 113.394 114.554 0.051 0.000 2.893 7 T HA 0.715 5.065 4.350 -0.000 0.000 0.293 7 T C -2.733 171.969 174.700 0.003 0.000 1.027 7 T CA -1.869 60.241 62.100 0.016 0.000 0.988 7 T CB 2.003 70.883 68.868 0.021 0.000 1.043 7 T HN 0.244 nan 8.240 nan 0.000 0.461 8 P HA 0.424 nan 4.420 nan 0.000 0.293 8 P C 0.757 177.983 177.300 -0.124 0.000 1.304 8 P CA -0.353 62.721 63.100 -0.044 0.000 0.767 8 P CB 0.600 32.286 31.700 -0.024 0.000 1.247 9 K N -0.692 119.600 120.400 -0.180 0.000 2.166 9 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 9 K C 0.639 176.752 176.600 -0.811 0.000 1.052 9 K CA 1.028 57.051 56.287 -0.441 0.000 0.969 9 K CB -0.508 31.766 32.500 -0.377 0.000 0.761 9 K HN 0.492 nan 8.250 nan 0.000 0.459 10 F N -1.152 118.561 119.950 -0.395 0.000 2.588 10 F HA 0.619 5.146 4.527 0.000 0.000 0.314 10 F C -0.231 175.490 175.800 -0.132 0.000 1.069 10 F CA -1.111 56.648 58.000 -0.402 0.000 0.931 10 F CB 2.757 41.377 39.000 -0.633 0.000 1.260 10 F HN 0.068 nan 8.300 nan 0.000 0.465 11 Q N 1.333 121.253 119.800 0.200 0.000 2.352 11 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 11 Q C -2.171 173.962 176.000 0.221 0.000 1.006 11 Q CA -0.561 55.342 55.803 0.168 0.000 0.880 11 Q CB 2.379 31.151 28.738 0.056 0.000 1.392 11 Q HN 0.463 nan 8.270 nan 0.000 0.401 12 V N 4.353 124.333 119.914 0.110 0.000 2.459 12 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 12 V C -0.374 175.760 176.094 0.066 0.000 1.029 12 V CA -0.645 61.687 62.300 0.053 0.000 0.874 12 V CB 1.433 33.257 31.823 0.002 0.000 0.985 12 V HN 0.773 nan 8.190 nan 0.000 0.438 13 L N 3.245 124.513 121.223 0.075 0.000 2.371 13 L HA 0.600 4.940 4.340 -0.000 0.000 0.262 13 L C -0.224 176.697 176.870 0.085 0.000 1.006 13 L CA -0.766 54.114 54.840 0.067 0.000 0.818 13 L CB 2.602 44.688 42.059 0.045 0.000 1.354 13 L HN 0.613 nan 8.230 nan 0.000 0.415 14 K N 0.714 121.158 120.400 0.074 0.000 2.144 14 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 14 K C -0.528 176.103 176.600 0.052 0.000 1.005 14 K CA -0.490 55.842 56.287 0.074 0.000 0.932 14 K CB 1.226 33.766 32.500 0.067 0.000 1.021 14 K HN 0.530 nan 8.250 nan 0.000 0.462 15 T N 2.222 116.808 114.554 0.052 0.000 2.866 15 T HA 0.114 4.464 4.350 -0.000 0.000 0.293 15 T C 1.039 175.750 174.700 0.019 0.000 1.005 15 T CA 1.249 63.370 62.100 0.034 0.000 1.162 15 T CB 0.302 69.192 68.868 0.035 0.000 0.968 15 T HN 0.913 nan 8.240 nan 0.000 0.530 16 G N 2.873 111.676 108.800 0.005 0.000 2.254 16 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.225 16 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.225 16 G C 0.139 175.034 174.900 -0.009 0.000 1.003 16 G CA -0.266 44.831 45.100 -0.005 0.000 0.622 16 G HN 0.680 nan 8.290 nan 0.000 0.507 17 Q N 0.757 120.556 119.800 -0.002 0.000 2.417 17 Q HA 0.594 4.934 4.340 -0.000 0.000 0.241 17 Q C 0.093 176.080 176.000 -0.023 0.000 1.008 17 Q CA 0.289 56.089 55.803 -0.005 0.000 0.901 17 Q CB 0.999 29.743 28.738 0.009 0.000 1.259 17 Q HN 0.291 nan 8.270 nan 0.000 0.489 18 S N 1.036 116.720 115.700 -0.027 0.000 2.687 18 S HA 0.720 5.190 4.470 -0.000 0.000 0.283 18 S C -0.532 174.038 174.600 -0.050 0.000 1.170 18 S CA -0.612 57.561 58.200 -0.046 0.000 1.008 18 S CB 0.989 64.163 63.200 -0.044 0.000 1.026 18 S HN 0.549 nan 8.310 nan 0.000 0.541 19 M N 1.951 121.505 119.600 -0.076 0.000 2.449 19 M HA 0.244 4.724 4.480 -0.000 0.000 0.291 19 M C -1.913 174.308 176.300 -0.132 0.000 1.148 19 M CA -0.272 54.975 55.300 -0.089 0.000 0.925 19 M CB 1.963 34.511 32.600 -0.086 0.000 1.767 19 M HN 0.691 nan 8.290 nan 0.000 0.503 20 T N 4.496 118.973 114.554 -0.128 0.000 2.809 20 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 20 T C -1.115 173.480 174.700 -0.174 0.000 0.992 20 T CA -0.513 61.487 62.100 -0.165 0.000 0.957 20 T CB 0.676 69.473 68.868 -0.119 0.000 0.942 20 T HN 0.613 nan 8.240 nan 0.000 0.439 21 L N 5.066 126.120 121.223 -0.282 0.000 2.305 21 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 21 L C 0.448 177.296 176.870 -0.036 0.000 1.085 21 L CA -0.863 53.838 54.840 -0.232 0.000 0.813 21 L CB 1.141 42.890 42.059 -0.517 0.000 1.157 21 L HN 0.489 nan 8.230 nan 0.000 0.436 22 Q N 2.613 122.469 119.800 0.095 0.000 2.271 22 Q HA 0.339 4.679 4.340 -0.000 0.000 0.258 22 Q C -0.862 175.292 176.000 0.256 0.000 0.936 22 Q CA -0.311 55.587 55.803 0.158 0.000 0.909 22 Q CB 2.645 31.429 28.738 0.077 0.000 1.253 22 Q HN 0.664 nan 8.270 nan 0.000 0.440 23 c N 1.818 120.572 118.600 0.257 0.000 2.396 23 c HA 0.894 5.464 4.570 -0.000 0.000 0.321 23 c C -0.777 173.359 174.090 0.076 0.000 1.233 23 c CA -0.193 56.202 56.329 0.108 0.000 1.440 23 c CB 0.429 42.878 42.510 -0.102 0.000 2.110 23 c HN 0.890 nan 8.230 nan 0.000 0.473 24 A N 5.363 128.201 122.820 0.030 0.000 2.401 24 A HA 0.875 5.195 4.320 -0.000 0.000 0.310 24 A C -1.222 176.354 177.584 -0.014 0.000 1.075 24 A CA -0.322 51.727 52.037 0.020 0.000 0.746 24 A CB 1.685 20.699 19.000 0.024 0.000 1.277 24 A HN 0.915 nan 8.150 nan 0.000 0.425 25 Q N 1.669 121.453 119.800 -0.026 0.000 2.263 25 Q HA 0.283 4.623 4.340 -0.000 0.000 0.266 25 Q C -1.667 174.295 176.000 -0.064 0.000 1.002 25 Q CA -0.377 55.385 55.803 -0.067 0.000 0.790 25 Q CB 1.965 30.642 28.738 -0.103 0.000 1.272 25 Q HN 0.796 nan 8.270 nan 0.000 0.435 26 D N 4.061 124.421 120.400 -0.067 0.000 2.525 26 D HA 0.151 4.791 4.640 -0.000 0.000 0.229 26 D C 0.582 176.847 176.300 -0.059 0.000 1.202 26 D CA -0.091 53.881 54.000 -0.046 0.000 0.828 26 D CB 0.101 40.886 40.800 -0.024 0.000 1.008 26 D HN 0.561 nan 8.370 nan 0.000 0.493 27 M N -0.714 118.811 119.600 -0.125 0.000 2.333 27 M HA 0.141 4.621 4.480 -0.000 0.000 0.257 27 M C -0.018 176.289 176.300 0.012 0.000 1.078 27 M CA -0.260 54.960 55.300 -0.133 0.000 1.005 27 M CB -0.121 32.214 32.600 -0.441 0.000 1.444 27 M HN -0.156 nan 8.290 nan 0.000 0.496 28 N N 0.875 119.585 118.700 0.017 0.000 2.747 28 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 28 N C -0.997 174.613 175.510 0.166 0.000 1.107 28 N CA 0.552 53.645 53.050 0.072 0.000 0.707 28 N CB -1.222 37.301 38.487 0.061 0.000 1.054 28 N HN 0.374 nan 8.380 nan 0.000 0.555 29 H N 0.139 119.183 119.070 -0.043 0.000 2.652 29 H HA 0.259 4.815 4.556 -0.000 0.000 0.349 29 H C 1.570 176.848 175.328 -0.082 0.000 1.099 29 H CA -0.294 55.714 56.048 -0.067 0.000 1.417 29 H CB 0.703 30.412 29.762 -0.089 0.000 1.457 29 H HN 0.176 nan 8.280 nan 0.000 0.568 30 N N 0.570 119.268 118.700 -0.003 0.000 2.188 30 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 30 N C 0.310 175.756 175.510 -0.107 0.000 1.018 30 N CA 0.704 53.720 53.050 -0.057 0.000 0.858 30 N CB 0.261 38.707 38.487 -0.067 0.000 0.989 30 N HN 0.314 nan 8.380 nan 0.000 0.426 31 S N 0.051 115.695 115.700 -0.094 0.000 2.454 31 S HA 0.659 5.129 4.470 -0.000 0.000 0.306 31 S C -0.675 173.798 174.600 -0.212 0.000 1.100 31 S CA -0.578 57.513 58.200 -0.181 0.000 1.087 31 S CB 0.634 63.803 63.200 -0.051 0.000 1.019 31 S HN -0.003 nan 8.310 nan 0.000 0.480 32 M N 3.785 123.087 119.600 -0.497 0.000 2.550 32 M HA 0.510 4.990 4.480 -0.000 0.000 0.292 32 M C -1.917 174.092 176.300 -0.484 0.000 1.221 32 M CA -0.570 54.520 55.300 -0.350 0.000 0.873 32 M CB 2.333 34.764 32.600 -0.282 0.000 1.727 32 M HN 0.622 nan 8.290 nan 0.000 0.459 33 Y N -0.460 119.878 120.300 0.063 0.000 2.457 33 Y HA 0.462 5.012 4.550 0.000 0.000 0.343 33 Y C -1.500 174.396 175.900 -0.006 0.000 0.994 33 Y CA -0.715 57.452 58.100 0.111 0.000 1.031 33 Y CB 1.512 39.957 38.460 -0.024 0.000 1.246 33 Y HN 0.646 nan 8.280 nan 0.000 0.449 34 W N 3.216 124.634 121.300 0.197 0.000 2.429 34 W HA 0.609 5.269 4.660 -0.000 0.000 0.314 34 W C -1.205 175.241 176.519 -0.121 0.000 1.062 34 W CA -0.543 56.841 57.345 0.065 0.000 1.211 34 W CB 1.031 30.459 29.460 -0.053 0.000 1.305 34 W HN 0.424 nan 8.180 nan 0.000 0.476 35 Y N 2.132 122.765 120.300 0.554 0.000 2.524 35 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 35 Y C 0.231 176.327 175.900 0.326 0.000 1.012 35 Y CA -1.509 56.819 58.100 0.380 0.000 1.068 35 Y CB 1.752 40.419 38.460 0.345 0.000 1.249 35 Y HN 0.322 nan 8.280 nan 0.000 0.468 36 R N 1.228 121.893 120.500 0.276 0.000 2.637 36 R HA 0.572 4.912 4.340 -0.000 0.000 0.291 36 R C -1.356 174.984 176.300 0.067 0.000 0.963 36 R CA -1.063 55.010 56.100 -0.045 0.000 0.901 36 R CB 1.990 32.104 30.300 -0.311 0.000 1.160 36 R HN 0.714 nan 8.270 nan 0.000 0.457 37 Q N 2.029 121.845 119.800 0.026 0.000 2.293 37 Q HA 0.255 4.595 4.340 -0.000 0.000 0.261 37 Q C -1.380 174.620 176.000 0.001 0.000 0.960 37 Q CA -0.665 55.180 55.803 0.069 0.000 0.882 37 Q CB 1.677 30.525 28.738 0.183 0.000 1.275 37 Q HN 0.655 nan 8.270 nan 0.000 0.445 38 D N 5.180 125.590 120.400 0.017 0.000 2.780 38 D HA 0.297 4.937 4.640 -0.000 0.000 0.242 38 D C -2.577 173.739 176.300 0.026 0.000 1.135 38 D CA -1.514 52.497 54.000 0.019 0.000 0.859 38 D CB 2.062 42.877 40.800 0.025 0.000 1.530 38 D HN 0.375 nan 8.370 nan 0.000 0.493 39 P HA 0.156 nan 4.420 nan 0.000 0.258 39 P C 0.838 178.154 177.300 0.025 0.000 1.214 39 P CA 0.548 63.667 63.100 0.030 0.000 0.872 39 P CB 0.260 31.985 31.700 0.041 0.000 0.890 40 G N 3.047 111.857 108.800 0.016 0.000 2.253 40 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.209 40 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.209 40 G C 0.782 175.688 174.900 0.011 0.000 0.997 40 G CA 0.090 45.197 45.100 0.012 0.000 0.640 40 G HN 0.425 nan 8.290 nan 0.000 0.496 41 M N 1.076 120.685 119.600 0.016 0.000 2.509 41 M HA 0.494 4.974 4.480 -0.000 0.000 0.250 41 M C 1.738 178.046 176.300 0.013 0.000 1.132 41 M CA 2.066 57.378 55.300 0.020 0.000 1.080 41 M CB 0.141 32.761 32.600 0.033 0.000 1.408 41 M HN 1.663 nan 8.290 nan 0.000 0.484 42 G N 0.438 109.237 108.800 -0.001 0.000 2.553 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 42 G C -0.546 174.349 174.900 -0.009 0.000 1.277 42 G CA -0.597 44.487 45.100 -0.026 0.000 0.910 42 G HN 0.266 nan 8.290 nan 0.000 0.576 43 L N 1.058 122.257 121.223 -0.040 0.000 2.257 43 L HA 0.514 4.854 4.340 -0.000 0.000 0.290 43 L C 0.906 177.868 176.870 0.154 0.000 1.044 43 L CA -0.402 54.448 54.840 0.016 0.000 0.810 43 L CB 1.095 43.026 42.059 -0.213 0.000 1.193 43 L HN 0.465 nan 8.230 nan 0.000 0.425 44 R N 2.998 123.646 120.500 0.247 0.000 2.445 44 R HA 0.414 4.754 4.340 -0.000 0.000 0.308 44 R C -0.763 175.734 176.300 0.327 0.000 0.961 44 R CA -1.081 55.170 56.100 0.251 0.000 0.862 44 R CB 2.229 32.612 30.300 0.139 0.000 1.144 44 R HN 0.334 nan 8.270 nan 0.000 0.447 45 L N 4.499 125.875 121.223 0.254 0.000 2.410 45 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 45 L C 0.700 177.576 176.870 0.009 0.000 1.144 45 L CA 0.503 55.328 54.840 -0.026 0.000 0.863 45 L CB 0.444 42.476 42.059 -0.045 0.000 1.140 45 L HN 0.681 nan 8.230 nan 0.000 0.463 46 I N 4.638 125.208 120.570 0.000 0.000 2.499 46 I HA 0.061 4.231 4.170 -0.000 0.000 0.243 46 I C 0.071 176.183 176.117 -0.008 0.000 1.085 46 I CA 0.734 62.028 61.300 -0.010 0.000 1.422 46 I CB -0.663 37.281 38.000 -0.094 0.000 1.165 46 I HN 0.504 nan 8.210 nan 0.000 0.440 47 Y N -1.045 119.344 120.300 0.149 0.000 2.609 47 Y HA 0.430 4.979 4.550 -0.000 0.000 0.336 47 Y C -0.727 175.430 175.900 0.429 0.000 1.129 47 Y CA -1.119 57.133 58.100 0.253 0.000 1.040 47 Y CB 2.148 40.725 38.460 0.196 0.000 1.310 47 Y HN 0.107 nan 8.280 nan 0.000 0.460 48 Y N -1.042 119.496 120.300 0.397 0.000 2.615 48 Y HA 0.784 5.334 4.550 0.000 0.000 0.341 48 Y C -1.224 174.608 175.900 -0.112 0.000 1.089 48 Y CA -1.270 56.886 58.100 0.093 0.000 1.049 48 Y CB 2.034 40.390 38.460 -0.172 0.000 1.296 48 Y HN 0.382 nan 8.280 nan 0.000 0.470 49 S N 1.093 116.426 115.700 -0.611 0.000 2.774 49 S HA 0.602 5.072 4.470 -0.000 0.000 0.297 49 S C 0.397 174.703 174.600 -0.490 0.000 1.143 49 S CA -0.038 57.746 58.200 -0.692 0.000 1.090 49 S CB 0.846 63.392 63.200 -1.091 0.000 1.019 49 S HN 1.248 nan 8.310 nan 0.000 0.482 50 A N 3.496 126.125 122.820 -0.318 0.000 2.070 50 A HA 0.332 4.652 4.320 -0.000 0.000 0.220 50 A C 1.005 178.490 177.584 -0.166 0.000 1.159 50 A CA 1.185 53.130 52.037 -0.153 0.000 0.656 50 A CB -0.532 18.435 19.000 -0.055 0.000 0.800 50 A HN 1.726 nan 8.150 nan 0.000 0.453 51 S N -2.451 113.125 115.700 -0.207 0.000 2.645 51 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 51 S C -0.774 173.728 174.600 -0.162 0.000 1.110 51 S CA -0.455 57.649 58.200 -0.161 0.000 0.823 51 S CB 0.223 63.363 63.200 -0.101 0.000 1.091 51 S HN 0.369 nan 8.310 nan 0.000 0.466 52 E N 0.035 120.164 120.200 -0.117 0.000 2.900 52 E HA 0.277 4.627 4.350 -0.000 0.000 0.259 52 E C 1.510 178.064 176.600 -0.077 0.000 0.918 52 E CA 1.710 58.058 56.400 -0.087 0.000 0.960 52 E CB -0.502 29.164 29.700 -0.055 0.000 0.908 52 E HN 1.780 nan 8.360 nan 0.000 0.511 53 G N 3.343 112.104 108.800 -0.065 0.000 2.212 53 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.266 53 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.266 53 G C 0.255 175.118 174.900 -0.062 0.000 0.978 53 G CA 0.556 45.627 45.100 -0.049 0.000 0.632 53 G HN 0.608 nan 8.290 nan 0.000 0.537 54 T N 1.095 115.591 114.554 -0.098 0.000 2.855 54 T HA 0.695 5.045 4.350 -0.000 0.000 0.281 54 T C 0.114 174.719 174.700 -0.157 0.000 1.007 54 T CA 0.400 62.431 62.100 -0.116 0.000 1.009 54 T CB 2.065 70.857 68.868 -0.128 0.000 0.983 54 T HN 1.094 nan 8.240 nan 0.000 0.455 55 T N -0.126 114.350 114.554 -0.130 0.000 2.916 55 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 55 T C -1.922 172.705 174.700 -0.123 0.000 1.119 55 T CA -0.925 61.104 62.100 -0.119 0.000 1.008 55 T CB 2.200 71.071 68.868 0.005 0.000 1.129 55 T HN 0.411 nan 8.240 nan 0.000 0.480 56 D N 1.084 121.355 120.400 -0.214 0.000 2.756 56 D HA 0.335 4.975 4.640 -0.000 0.000 0.226 56 D C -0.651 175.653 176.300 0.007 0.000 1.186 56 D CA -0.715 53.166 54.000 -0.198 0.000 0.845 56 D CB 2.579 43.060 40.800 -0.531 0.000 1.610 56 D HN 0.536 nan 8.370 nan 0.000 0.465 57 K N 0.530 120.920 120.400 -0.016 0.000 2.350 57 K HA 0.438 4.758 4.320 -0.000 0.000 0.279 57 K C 0.686 177.261 176.600 -0.041 0.000 1.027 57 K CA -0.261 55.850 56.287 -0.295 0.000 0.969 57 K CB 1.104 33.468 32.500 -0.227 0.000 0.954 57 K HN 0.426 nan 8.250 nan 0.000 0.474 58 G N 1.750 110.471 108.800 -0.131 0.000 2.714 58 G HA2 0.002 3.962 3.960 -0.000 0.000 0.197 58 G HA3 0.002 3.962 3.960 -0.000 0.000 0.197 58 G C 0.330 175.222 174.900 -0.013 0.000 1.449 58 G CA -0.223 44.892 45.100 0.025 0.000 1.065 58 G HN 0.691 nan 8.290 nan 0.000 0.575 59 E N -1.230 118.980 120.200 0.017 0.000 2.107 59 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 59 E C 0.948 177.565 176.600 0.028 0.000 0.982 59 E CA 1.050 57.468 56.400 0.030 0.000 0.809 59 E CB 0.111 29.844 29.700 0.055 0.000 0.756 59 E HN 0.249 nan 8.360 nan 0.000 0.459 60 V N -1.375 118.558 119.914 0.032 0.000 2.468 60 V HA 0.237 4.357 4.120 -0.000 0.000 0.256 60 V C -2.294 173.867 176.094 0.111 0.000 0.998 60 V CA -1.206 61.141 62.300 0.079 0.000 1.114 60 V CB 0.745 32.641 31.823 0.121 0.000 1.378 60 V HN -0.026 nan 8.190 nan 0.000 0.573 61 P HA -0.031 nan 4.420 nan 0.000 0.231 61 P C 0.490 177.967 177.300 0.295 0.000 1.168 61 P CA 0.449 63.546 63.100 -0.006 0.000 0.779 61 P CB 0.085 31.550 31.700 -0.392 0.000 0.844 62 N N 1.137 119.953 118.700 0.194 0.000 2.365 62 N HA 0.178 4.918 4.740 -0.000 0.000 0.265 62 N C 0.915 176.441 175.510 0.027 0.000 1.288 62 N CA 1.175 54.297 53.050 0.121 0.000 0.869 62 N CB -0.055 38.475 38.487 0.072 0.000 1.071 62 N HN 0.153 nan 8.380 nan 0.000 0.480 66 N N 0.397 119.094 118.700 -0.005 0.000 2.312 66 N HA 0.855 5.595 4.740 -0.000 0.000 0.296 66 N C -1.658 173.604 175.510 -0.414 0.000 1.193 66 N CA -1.008 51.895 53.050 -0.246 0.000 0.773 66 N CB 2.765 41.159 38.487 -0.154 0.000 1.435 66 N HN 0.403 nan 8.380 nan 0.000 0.484 67 V N -1.981 117.605 119.914 -0.548 0.000 3.040 67 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 67 V C -0.661 175.333 176.094 -0.167 0.000 1.115 67 V CA -0.763 61.294 62.300 -0.405 0.000 0.998 67 V CB 1.643 33.214 31.823 -0.419 0.000 1.042 67 V HN 0.615 nan 8.190 nan 0.000 0.433 68 S N 1.685 117.364 115.700 -0.036 0.000 2.614 68 S HA 0.712 5.182 4.470 -0.000 0.000 0.288 68 S C -0.828 173.913 174.600 0.235 0.000 1.137 68 S CA -0.700 57.536 58.200 0.060 0.000 0.992 68 S CB 1.626 64.825 63.200 -0.000 0.000 1.026 68 S HN 1.090 nan 8.310 nan 0.000 0.486 69 R N 3.965 124.582 120.500 0.194 0.000 2.335 69 R HA 0.634 4.974 4.340 -0.000 0.000 0.302 69 R C 0.828 177.159 176.300 0.051 0.000 1.147 69 R CA 0.045 56.236 56.100 0.151 0.000 1.111 69 R CB 0.074 30.361 30.300 -0.023 0.000 1.122 69 R HN 0.672 nan 8.270 nan 0.000 0.557 70 L N 1.812 123.070 121.223 0.059 0.000 2.270 70 L HA 0.236 4.576 4.340 -0.000 0.000 0.210 70 L C 0.498 177.375 176.870 0.012 0.000 1.104 70 L CA 1.680 56.535 54.840 0.026 0.000 0.804 70 L CB -1.445 40.630 42.059 0.028 0.000 0.937 70 L HN 0.842 nan 8.230 nan 0.000 0.450 71 N N -4.184 114.524 118.700 0.013 0.000 3.204 71 N HA 0.556 5.296 4.740 -0.000 0.000 0.285 71 N C 0.608 176.110 175.510 -0.014 0.000 1.536 71 N CA 0.065 53.114 53.050 -0.001 0.000 0.832 71 N CB 0.556 39.046 38.487 0.005 0.000 1.645 71 N HN 0.074 nan 8.380 nan 0.000 0.586 72 K N 0.004 120.393 120.400 -0.019 0.000 2.148 72 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 72 K C 1.916 178.502 176.600 -0.024 0.000 1.050 72 K CA 1.475 57.744 56.287 -0.030 0.000 0.942 72 K CB -0.886 31.602 32.500 -0.020 0.000 0.724 72 K HN 0.549 nan 8.250 nan 0.000 0.446 73 R N -0.003 120.494 120.500 -0.006 0.000 2.093 73 R HA 0.046 4.386 4.340 -0.000 0.000 0.224 73 R C 0.195 176.509 176.300 0.023 0.000 1.101 73 R CA 0.778 56.878 56.100 0.000 0.000 0.979 73 R CB 0.268 30.571 30.300 0.005 0.000 0.877 73 R HN 0.577 nan 8.270 nan 0.000 0.441 74 E N -0.211 120.020 120.200 0.051 0.000 2.199 74 E HA 0.247 4.597 4.350 -0.000 0.000 0.269 74 E C -1.596 175.134 176.600 0.217 0.000 0.899 74 E CA -0.578 55.886 56.400 0.107 0.000 0.772 74 E CB 2.003 31.754 29.700 0.085 0.000 1.155 74 E HN -0.118 nan 8.360 nan 0.000 0.408 75 F N 1.847 121.828 119.950 0.051 0.000 2.659 75 F HA 0.329 4.856 4.527 -0.000 0.000 0.342 75 F C -1.013 174.975 175.800 0.314 0.000 1.168 75 F CA -1.008 57.060 58.000 0.113 0.000 1.003 75 F CB 1.308 40.327 39.000 0.032 0.000 1.267 75 F HN 0.217 nan 8.300 nan 0.000 0.463 76 S N 5.916 121.686 115.700 0.118 0.000 2.508 76 S HA 0.636 5.106 4.470 -0.000 0.000 0.284 76 S C -1.032 173.364 174.600 -0.340 0.000 1.192 76 S CA -0.503 57.679 58.200 -0.030 0.000 1.070 76 S CB 1.519 64.698 63.200 -0.035 0.000 1.004 76 S HN 0.597 nan 8.310 nan 0.000 0.493 77 L N 4.196 125.075 121.223 -0.574 0.000 2.305 77 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 77 L C -0.307 176.244 176.870 -0.532 0.000 1.013 77 L CA -0.394 53.927 54.840 -0.865 0.000 0.819 77 L CB 0.996 41.977 42.059 -1.795 0.000 1.227 77 L HN 0.677 nan 8.230 nan 0.000 0.417 78 R N 4.421 124.717 120.500 -0.339 0.000 2.514 78 R HA 0.709 5.049 4.340 -0.000 0.000 0.301 78 R C -1.705 174.514 176.300 -0.135 0.000 0.962 78 R CA -0.653 55.316 56.100 -0.219 0.000 0.882 78 R CB 1.177 31.380 30.300 -0.163 0.000 1.143 78 R HN 0.618 nan 8.270 nan 0.000 0.452 79 L N 4.421 125.558 121.223 -0.143 0.000 2.264 79 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 79 L C 1.069 177.867 176.870 -0.120 0.000 1.039 79 L CA 0.007 54.760 54.840 -0.144 0.000 0.829 79 L CB 1.537 43.504 42.059 -0.153 0.000 1.211 79 L HN 0.781 nan 8.230 nan 0.000 0.427 80 E N 0.587 120.721 120.200 -0.111 0.000 2.046 80 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 80 E C 0.318 176.876 176.600 -0.070 0.000 0.982 80 E CA 0.718 57.070 56.400 -0.080 0.000 0.800 80 E CB 0.376 30.036 29.700 -0.066 0.000 0.756 80 E HN 0.414 nan 8.360 nan 0.000 0.449 81 S N 0.019 115.671 115.700 -0.081 0.000 2.664 81 S HA 0.510 4.980 4.470 -0.000 0.000 0.262 81 S C -0.744 173.813 174.600 -0.072 0.000 1.229 81 S CA -0.455 57.709 58.200 -0.061 0.000 1.151 81 S CB 0.586 63.757 63.200 -0.048 0.000 1.054 81 S HN 0.217 nan 8.310 nan 0.000 0.483 82 A N 3.676 126.463 122.820 -0.055 0.000 2.520 82 A HA 0.658 4.978 4.320 -0.000 0.000 0.245 82 A C 0.551 178.123 177.584 -0.021 0.000 1.072 82 A CA 0.139 52.149 52.037 -0.045 0.000 0.761 82 A CB -0.019 18.971 19.000 -0.017 0.000 1.004 82 A HN 1.190 nan 8.150 nan 0.000 0.499 83 A N 3.991 126.800 122.820 -0.020 0.000 2.374 83 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 83 A C -1.889 175.720 177.584 0.043 0.000 1.094 83 A CA -1.800 50.242 52.037 0.007 0.000 0.765 83 A CB 0.997 19.991 19.000 -0.010 0.000 1.268 83 A HN 0.484 nan 8.150 nan 0.000 0.438 84 P HA -0.202 nan 4.420 nan 0.000 0.217 84 P C 1.558 178.916 177.300 0.097 0.000 1.148 84 P CA 2.198 65.352 63.100 0.091 0.000 0.828 84 P CB 0.128 31.880 31.700 0.087 0.000 0.783 85 S N -1.299 114.448 115.700 0.078 0.000 2.507 85 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 85 S C 1.707 176.378 174.600 0.118 0.000 0.988 85 S CA 0.751 59.003 58.200 0.087 0.000 0.944 85 S CB -0.965 62.275 63.200 0.067 0.000 0.762 85 S HN 0.278 nan 8.310 nan 0.000 0.526 86 Q N 0.918 120.796 119.800 0.130 0.000 2.403 86 Q HA 0.121 4.461 4.340 -0.000 0.000 0.203 86 Q C -0.214 175.954 176.000 0.280 0.000 0.932 86 Q CA 0.148 56.087 55.803 0.228 0.000 0.945 86 Q CB 0.010 28.839 28.738 0.152 0.000 1.045 86 Q HN 0.439 nan 8.270 nan 0.000 0.511 87 T N 1.143 115.813 114.554 0.192 0.000 2.758 87 T HA 0.148 4.498 4.350 -0.000 0.000 0.281 87 T C -0.112 174.665 174.700 0.128 0.000 0.963 87 T CA 0.340 62.549 62.100 0.182 0.000 1.201 87 T CB 0.361 69.324 68.868 0.157 0.000 0.906 87 T HN 0.059 nan 8.240 nan 0.000 0.528 88 S N 2.301 118.063 115.700 0.102 0.000 2.683 88 S HA 0.555 5.025 4.470 -0.000 0.000 0.269 88 S C -1.524 172.985 174.600 -0.152 0.000 1.165 88 S CA -0.788 57.349 58.200 -0.103 0.000 0.840 88 S CB 0.989 63.967 63.200 -0.368 0.000 1.169 88 S HN 0.384 nan 8.310 nan 0.000 0.490 89 V N 2.559 122.319 119.914 -0.256 0.000 2.417 89 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 89 V C -1.453 174.413 176.094 -0.380 0.000 1.024 89 V CA -0.385 61.761 62.300 -0.257 0.000 0.861 89 V CB 0.851 32.568 31.823 -0.177 0.000 0.985 89 V HN 0.770 nan 8.190 nan 0.000 0.436 90 Y N 4.088 124.259 120.300 -0.214 0.000 2.352 90 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 90 Y C -0.453 175.406 175.900 -0.067 0.000 0.992 90 Y CA -0.620 57.483 58.100 0.004 0.000 1.100 90 Y CB 1.720 40.200 38.460 0.034 0.000 1.192 90 Y HN 0.511 nan 8.280 nan 0.000 0.458 91 F N 1.963 122.231 119.950 0.530 0.000 2.518 91 F HA 0.442 4.969 4.527 -0.000 0.000 0.323 91 F C -0.226 175.746 175.800 0.287 0.000 1.129 91 F CA -0.986 57.250 58.000 0.393 0.000 0.920 91 F CB 1.187 40.401 39.000 0.357 0.000 1.160 91 F HN 0.435 nan 8.300 nan 0.000 0.440 92 c N 3.415 122.027 118.600 0.021 0.000 2.401 92 c HA 0.921 5.491 4.570 -0.000 0.000 0.365 92 c C -0.043 173.996 174.090 -0.086 0.000 1.250 92 c CA -0.125 55.928 56.329 -0.459 0.000 2.131 92 c CB -0.567 41.404 42.510 -0.900 0.000 2.445 92 c HN 0.913 nan 8.230 nan 0.000 0.550 93 A N 3.383 126.138 122.820 -0.109 0.000 2.475 93 A HA 0.790 5.110 4.320 -0.000 0.000 0.301 93 A C -0.547 176.984 177.584 -0.088 0.000 1.059 93 A CA -0.257 51.585 52.037 -0.324 0.000 0.710 93 A CB 1.638 20.340 19.000 -0.497 0.000 1.288 93 A HN 1.015 nan 8.150 nan 0.000 0.408 94 S N 2.751 118.351 115.700 -0.167 0.000 2.413 94 S HA 0.536 5.006 4.470 -0.000 0.000 0.170 94 S C -2.926 171.589 174.600 -0.142 0.000 1.294 94 S CA -0.910 57.286 58.200 -0.006 0.000 1.201 94 S CB 0.670 63.862 63.200 -0.013 0.000 1.328 94 S HN 0.562 nan 8.310 nan 0.000 0.418 98 L N -1.460 119.702 121.223 -0.101 0.000 2.447 98 L HA 0.534 4.874 4.340 -0.000 0.000 0.225 98 L C 1.544 178.458 176.870 0.073 0.000 1.148 98 L CA 2.849 57.679 54.840 -0.017 0.000 0.808 98 L CB -1.921 40.125 42.059 -0.021 0.000 0.928 98 L HN 2.769 nan 8.230 nan 0.000 0.448 106 Q N 2.978 122.665 119.800 -0.187 0.000 2.278 106 Q HA 0.285 4.625 4.340 -0.000 0.000 0.257 106 Q C -0.431 175.590 176.000 0.035 0.000 0.928 106 Q CA -0.259 55.461 55.803 -0.137 0.000 0.932 106 Q CB 0.758 29.480 28.738 -0.027 0.000 1.221 106 Q HN 0.760 nan 8.270 nan 0.000 0.434 107 Y N 2.705 123.043 120.300 0.063 0.000 2.482 107 Y HA 0.113 4.663 4.550 0.000 0.000 0.270 107 Y C -0.253 175.490 175.900 -0.262 0.000 1.152 107 Y CA -0.351 57.714 58.100 -0.058 0.000 1.292 107 Y CB 0.749 39.179 38.460 -0.050 0.000 1.070 107 Y HN 0.465 nan 8.280 nan 0.000 0.528 108 F N -0.386 119.642 119.950 0.131 0.000 2.551 108 F HA 0.553 5.080 4.527 0.000 0.000 0.316 108 F C 0.775 176.640 175.800 0.108 0.000 1.089 108 F CA -1.337 56.722 58.000 0.099 0.000 0.915 108 F CB 1.089 40.098 39.000 0.014 0.000 1.186 108 F HN -0.206 nan 8.300 nan 0.000 0.456 109 G N 1.465 110.441 108.800 0.294 0.000 2.651 109 G HA2 0.351 4.311 3.960 -0.000 0.000 0.260 109 G HA3 0.351 4.311 3.960 -0.000 0.000 0.260 109 G C -2.110 172.961 174.900 0.285 0.000 1.216 109 G CA -1.146 44.077 45.100 0.204 0.000 0.913 109 G HN 0.457 nan 8.290 nan 0.000 0.535 110 P HA 0.163 nan 4.420 nan 0.000 0.237 110 P C 0.825 178.133 177.300 0.012 0.000 1.178 110 P CA 1.106 64.274 63.100 0.114 0.000 0.766 110 P CB 0.120 31.832 31.700 0.020 0.000 0.876 111 G N -0.325 108.390 108.800 -0.141 0.000 2.721 111 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 111 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 111 G C -0.426 174.210 174.900 -0.440 0.000 1.236 111 G CA -0.417 44.292 45.100 -0.652 0.000 0.786 111 G HN 0.382 nan 8.290 nan 0.000 0.616 112 T N 0.025 114.362 114.554 -0.361 0.000 2.807 112 T HA 0.708 5.058 4.350 -0.000 0.000 0.279 112 T C 0.225 174.733 174.700 -0.320 0.000 0.993 112 T CA -0.720 61.175 62.100 -0.341 0.000 0.970 112 T CB 1.359 70.130 68.868 -0.161 0.000 0.950 112 T HN 0.715 nan 8.240 nan 0.000 0.441 113 R N 3.239 123.420 120.500 -0.531 0.000 2.202 113 R HA 0.444 4.784 4.340 -0.000 0.000 0.334 113 R C -0.718 175.483 176.300 -0.165 0.000 1.036 113 R CA -0.590 55.275 56.100 -0.391 0.000 0.878 113 R CB 1.050 30.985 30.300 -0.609 0.000 1.067 113 R HN 0.680 nan 8.270 nan 0.000 0.457 114 L N 2.343 123.626 121.223 0.101 0.000 2.341 114 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 114 L C -0.885 176.151 176.870 0.278 0.000 1.005 114 L CA -0.193 54.782 54.840 0.226 0.000 0.818 114 L CB 2.213 44.395 42.059 0.205 0.000 1.259 114 L HN 0.442 nan 8.230 nan 0.000 0.418 115 T N 4.229 118.945 114.554 0.270 0.000 2.792 115 T HA 0.480 4.830 4.350 -0.000 0.000 0.280 115 T C -0.661 174.110 174.700 0.118 0.000 0.990 115 T CA -0.376 61.809 62.100 0.142 0.000 0.960 115 T CB 1.616 70.447 68.868 -0.062 0.000 0.939 115 T HN 0.309 nan 8.240 nan 0.000 0.439 116 V N 3.502 123.500 119.914 0.139 0.000 2.350 116 V HA 0.587 4.707 4.120 -0.000 0.000 0.276 116 V C 0.562 176.757 176.094 0.168 0.000 1.028 116 V CA -0.504 61.874 62.300 0.129 0.000 0.860 116 V CB 1.362 33.247 31.823 0.103 0.000 0.990 116 V HN 0.950 nan 8.190 nan 0.000 0.453 117 T N 2.992 117.659 114.554 0.188 0.000 2.940 117 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 117 T C 1.091 175.872 174.700 0.134 0.000 1.045 117 T CA 0.438 62.672 62.100 0.223 0.000 1.018 117 T CB 2.063 71.155 68.868 0.373 0.000 1.151 117 T HN 0.845 nan 8.240 nan 0.000 0.529 118 E N 0.443 120.702 120.200 0.098 0.000 2.216 118 E HA 0.246 4.596 4.350 -0.000 0.000 0.192 118 E C 0.628 177.261 176.600 0.055 0.000 0.988 118 E CA 1.393 57.829 56.400 0.060 0.000 0.834 118 E CB -0.764 28.958 29.700 0.037 0.000 0.772 118 E HN 1.031 nan 8.360 nan 0.000 0.479 119 D N -1.151 119.290 120.400 0.067 0.000 2.947 119 D HA 0.590 5.230 4.640 -0.000 0.000 0.224 119 D C 0.650 177.016 176.300 0.110 0.000 1.230 119 D CA -0.262 53.777 54.000 0.065 0.000 0.871 119 D CB 0.825 nan 40.800 nan 0.000 1.671 119 D HN 0.090 nan 8.370 nan 0.000 0.507 120 L N 0.160 121.460 121.223 0.128 0.000 2.376 120 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 120 L C 2.887 179.921 176.870 0.273 0.000 1.133 120 L CA 1.340 56.303 54.840 0.205 0.000 0.816 120 L CB -0.166 42.028 42.059 0.225 0.000 0.933 120 L HN 0.575 nan 8.230 nan 0.000 0.449 121 K N -2.322 118.182 120.400 0.174 0.000 2.525 121 K HA 0.034 4.354 4.320 -0.000 0.000 0.192 121 K C 1.067 177.703 176.600 0.060 0.000 1.029 121 K CA 0.840 57.213 56.287 0.143 0.000 1.029 121 K CB -1.191 31.291 32.500 -0.030 0.000 0.814 121 K HN 0.505 nan 8.250 nan 0.000 0.503 122 N N 0.436 119.202 118.700 0.109 0.000 2.459 122 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 122 N C -0.208 175.468 175.510 0.276 0.000 1.046 122 N CA 0.386 53.511 53.050 0.125 0.000 0.904 122 N CB 0.060 38.496 38.487 -0.085 0.000 0.964 122 N HN 0.132 nan 8.380 nan 0.000 0.444 123 V N 1.658 121.708 119.914 0.226 0.000 2.508 123 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 123 V C -0.512 175.568 176.094 -0.024 0.000 1.041 123 V CA 0.287 62.773 62.300 0.309 0.000 1.016 123 V CB -0.089 31.878 31.823 0.239 0.000 0.984 123 V HN 0.037 nan 8.190 nan 0.000 0.478 124 F N 5.993 126.083 119.950 0.234 0.000 2.569 124 F HA 0.560 5.087 4.527 0.000 0.000 0.312 124 F C -2.276 173.335 175.800 -0.314 0.000 1.109 124 F CA -2.179 55.837 58.000 0.026 0.000 0.919 124 F CB 2.797 41.831 39.000 0.056 0.000 1.211 124 F HN 0.316 nan 8.300 nan 0.000 0.446 125 P HA 0.242 nan 4.420 nan 0.000 0.276 125 P C -2.811 174.247 177.300 -0.404 0.000 1.252 125 P CA -1.791 60.746 63.100 -0.938 0.000 0.802 125 P CB 0.479 31.883 31.700 -0.492 0.000 1.035 126 P HA 0.236 nan 4.420 nan 0.000 0.278 126 P C -0.400 176.870 177.300 -0.049 0.000 1.238 126 P CA 0.004 63.070 63.100 -0.057 0.000 0.794 126 P CB 0.836 32.445 31.700 -0.150 0.000 0.955 127 E N 0.708 120.924 120.200 0.026 0.000 2.249 127 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 127 E C -0.676 175.937 176.600 0.022 0.000 1.016 127 E CA -0.825 55.582 56.400 0.011 0.000 0.830 127 E CB 1.224 30.939 29.700 0.023 0.000 1.081 127 E HN 0.185 nan 8.360 nan 0.000 0.395 128 V N 2.067 121.974 119.914 -0.012 0.000 2.487 128 V HA 0.677 4.797 4.120 -0.000 0.000 0.298 128 V C -0.438 175.638 176.094 -0.029 0.000 1.028 128 V CA -0.637 61.650 62.300 -0.022 0.000 0.860 128 V CB 1.545 33.322 31.823 -0.076 0.000 0.991 128 V HN 0.766 nan 8.190 nan 0.000 0.427 129 A N 4.165 126.983 122.820 -0.004 0.000 2.435 129 A HA 0.919 5.239 4.320 -0.000 0.000 0.304 129 A C -1.201 176.340 177.584 -0.071 0.000 1.064 129 A CA -0.600 51.384 52.037 -0.088 0.000 0.727 129 A CB 2.087 20.999 19.000 -0.147 0.000 1.284 129 A HN 0.635 nan 8.150 nan 0.000 0.415 130 V N 1.764 121.576 119.914 -0.171 0.000 2.417 130 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 130 V C -1.199 174.779 176.094 -0.194 0.000 1.024 130 V CA -0.231 62.053 62.300 -0.027 0.000 0.861 130 V CB 1.025 32.883 31.823 0.058 0.000 0.985 130 V HN 0.683 nan 8.190 nan 0.000 0.436 131 F N 2.357 122.344 119.950 0.061 0.000 2.411 131 F HA 0.463 4.990 4.527 -0.000 0.000 0.352 131 F C 0.812 176.577 175.800 -0.058 0.000 1.123 131 F CA -0.620 57.391 58.000 0.017 0.000 1.044 131 F CB 1.121 40.127 39.000 0.010 0.000 1.135 131 F HN 0.476 nan 8.300 nan 0.000 0.461 132 E N 4.104 124.336 120.200 0.054 0.000 2.366 132 E HA 0.217 4.567 4.350 -0.000 0.000 0.266 132 E C -2.208 174.256 176.600 -0.227 0.000 1.051 132 E CA -1.806 54.502 56.400 -0.153 0.000 0.884 132 E CB 0.279 30.019 29.700 0.066 0.000 1.006 132 E HN 0.265 nan 8.360 nan 0.000 0.417 133 P HA -0.055 nan 4.420 nan 0.000 0.267 133 P C -0.618 176.574 177.300 -0.180 0.000 1.200 133 P CA -0.064 62.795 63.100 -0.402 0.000 0.772 133 P CB 0.522 31.821 31.700 -0.668 0.000 0.855 134 S N 0.183 115.824 115.700 -0.098 0.000 2.576 134 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 134 S C 1.490 176.089 174.600 -0.002 0.000 1.339 134 S CA 0.103 58.287 58.200 -0.027 0.000 1.039 134 S CB 0.470 63.656 63.200 -0.023 0.000 0.902 134 S HN 0.520 nan 8.310 nan 0.000 0.516 135 E N 1.698 121.921 120.200 0.039 0.000 2.268 135 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 135 E C 2.156 178.785 176.600 0.049 0.000 0.995 135 E CA 1.350 57.788 56.400 0.063 0.000 0.836 135 E CB -1.110 28.634 29.700 0.072 0.000 0.763 135 E HN 1.019 nan 8.360 nan 0.000 0.491 136 A N 0.628 123.465 122.820 0.028 0.000 1.898 136 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 136 A C 2.218 179.828 177.584 0.043 0.000 1.181 136 A CA 1.703 53.753 52.037 0.022 0.000 0.620 136 A CB -0.211 18.781 19.000 -0.013 0.000 0.819 136 A HN 0.557 nan 8.150 nan 0.000 0.442 137 E N -0.074 120.141 120.200 0.024 0.000 2.051 137 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 137 E C 1.903 178.538 176.600 0.058 0.000 0.991 137 E CA 1.339 57.761 56.400 0.037 0.000 0.799 137 E CB -0.230 29.459 29.700 -0.018 0.000 0.748 137 E HN 0.638 nan 8.360 nan 0.000 0.449 138 I N 1.303 121.899 120.570 0.043 0.000 2.163 138 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 138 I C 2.682 178.844 176.117 0.075 0.000 1.085 138 I CA 1.695 63.034 61.300 0.064 0.000 1.347 138 I CB -0.289 37.769 38.000 0.097 0.000 1.044 138 I HN 0.191 nan 8.210 nan 0.000 0.408 139 S N -1.077 114.673 115.700 0.084 0.000 2.428 139 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 139 S C 1.896 176.557 174.600 0.101 0.000 1.014 139 S CA 1.047 59.297 58.200 0.083 0.000 0.957 139 S CB -0.511 62.737 63.200 0.080 0.000 0.784 139 S HN 0.530 nan 8.310 nan 0.000 0.499 140 H N 1.904 120.980 119.070 0.010 0.000 2.465 140 H HA 0.144 4.700 4.556 -0.000 0.000 0.289 140 H C 1.957 177.286 175.328 0.002 0.000 1.022 140 H CA 1.812 57.862 56.048 0.004 0.000 1.340 140 H CB 0.163 29.924 29.762 -0.001 0.000 1.437 140 H HN 0.610 nan 8.280 nan 0.000 0.539 141 T N -3.721 110.834 114.554 0.002 0.000 3.016 141 T HA 0.097 4.447 4.350 -0.000 0.000 0.271 141 T C 0.408 175.095 174.700 -0.021 0.000 0.968 141 T CA 0.021 62.093 62.100 -0.047 0.000 0.891 141 T CB 0.461 69.331 68.868 0.002 0.000 1.149 141 T HN 0.166 nan 8.240 nan 0.000 0.524 142 Q N 0.508 120.313 119.800 0.008 0.000 2.439 142 Q HA -0.131 4.209 4.340 -0.000 0.000 0.247 142 Q C -0.478 175.541 176.000 0.032 0.000 0.899 142 Q CA 1.171 56.990 55.803 0.027 0.000 1.201 142 Q CB -1.579 27.169 28.738 0.017 0.000 1.608 142 Q HN 0.575 nan 8.270 nan 0.000 0.563 143 K N -0.430 119.980 120.400 0.016 0.000 2.340 143 K HA 0.843 5.163 4.320 -0.000 0.000 0.244 143 K C -0.479 176.105 176.600 -0.025 0.000 0.973 143 K CA -0.294 55.992 56.287 -0.001 0.000 0.828 143 K CB 2.281 34.766 32.500 -0.026 0.000 1.226 143 K HN 0.060 nan 8.250 nan 0.000 0.437 144 A N 1.233 124.014 122.820 -0.065 0.000 2.357 144 A HA 0.513 4.833 4.320 -0.000 0.000 0.295 144 A C -0.810 176.612 177.584 -0.271 0.000 1.121 144 A CA -0.586 51.340 52.037 -0.185 0.000 0.742 144 A CB 0.789 19.666 19.000 -0.204 0.000 1.181 144 A HN 0.498 nan 8.150 nan 0.000 0.454 145 T N 3.382 117.765 114.554 -0.286 0.000 2.758 145 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 145 T C -0.328 174.162 174.700 -0.349 0.000 0.981 145 T CA -0.097 61.833 62.100 -0.283 0.000 0.965 145 T CB 0.421 69.181 68.868 -0.180 0.000 0.927 145 T HN 0.390 nan 8.240 nan 0.000 0.448 146 L N 3.630 124.610 121.223 -0.405 0.000 2.307 146 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 146 L C -0.146 176.682 176.870 -0.069 0.000 1.051 146 L CA -0.522 54.132 54.840 -0.310 0.000 0.804 146 L CB 1.402 43.215 42.059 -0.409 0.000 1.197 146 L HN 0.369 nan 8.230 nan 0.000 0.431 147 V N 2.054 122.045 119.914 0.129 0.000 2.417 147 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 147 V C -0.368 175.991 176.094 0.441 0.000 1.024 147 V CA -0.656 61.795 62.300 0.252 0.000 0.861 147 V CB 1.701 33.588 31.823 0.107 0.000 0.985 147 V HN 0.896 nan 8.190 nan 0.000 0.436 148 c N 6.747 125.629 118.600 0.470 0.000 2.341 148 c HA 0.822 5.392 4.570 -0.000 0.000 0.338 148 c C -0.554 173.662 174.090 0.210 0.000 1.257 148 c CA -0.473 56.012 56.329 0.260 0.000 1.883 148 c CB 0.470 42.924 42.510 -0.094 0.000 2.334 148 c HN 0.804 nan 8.230 nan 0.000 0.524 149 L N 5.492 126.845 121.223 0.216 0.000 2.406 149 L HA 0.654 4.994 4.340 -0.000 0.000 0.270 149 L C 0.042 177.005 176.870 0.156 0.000 0.982 149 L CA 0.117 55.081 54.840 0.207 0.000 0.843 149 L CB 1.401 43.642 42.059 0.304 0.000 1.225 149 L HN 0.870 nan 8.230 nan 0.000 0.412 150 A N 2.784 125.697 122.820 0.154 0.000 2.258 150 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 150 A C -0.090 177.705 177.584 0.352 0.000 1.279 150 A CA -0.173 51.969 52.037 0.175 0.000 0.876 150 A CB 0.333 19.366 19.000 0.055 0.000 1.170 150 A HN 0.639 nan 8.150 nan 0.000 0.520 151 T N -1.096 113.624 114.554 0.277 0.000 2.916 151 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 151 T C 0.796 175.598 174.700 0.169 0.000 1.055 151 T CA 0.014 62.235 62.100 0.201 0.000 1.009 151 T CB 1.529 70.456 68.868 0.099 0.000 1.118 151 T HN 2.255 nan 8.240 nan 0.000 0.497 152 G N 1.010 109.817 108.800 0.011 0.000 2.159 152 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.256 152 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.256 152 G C -0.099 174.814 174.900 0.021 0.000 0.977 152 G CA 0.202 45.264 45.100 -0.064 0.000 0.652 152 G HN 1.339 nan 8.290 nan 0.000 0.531 153 F N -0.606 119.392 119.950 0.080 0.000 2.375 153 F HA 0.814 5.341 4.527 -0.000 0.000 0.333 153 F C -0.184 175.848 175.800 0.387 0.000 1.104 153 F CA -2.358 55.716 58.000 0.124 0.000 1.149 153 F CB 0.884 39.889 39.000 0.008 0.000 1.190 153 F HN 0.160 nan 8.300 nan 0.000 0.533 154 Y N 4.302 124.877 120.300 0.458 0.000 2.441 154 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 154 Y C -2.855 173.337 175.900 0.487 0.000 1.061 154 Y CA -2.470 55.901 58.100 0.451 0.000 1.032 154 Y CB 2.361 41.031 38.460 0.350 0.000 1.266 154 Y HN 0.534 nan 8.280 nan 0.000 0.441 155 P HA 0.105 nan 4.420 nan 0.000 0.289 155 P C -0.594 176.674 177.300 -0.054 0.000 1.299 155 P CA -0.085 62.593 63.100 -0.704 0.000 0.766 155 P CB 0.845 31.919 31.700 -1.044 0.000 1.226 156 D N -1.090 119.168 120.400 -0.237 0.000 2.977 156 D HA -0.035 4.605 4.640 -0.000 0.000 0.241 156 D C -0.388 176.117 176.300 0.342 0.000 1.206 156 D CA 0.080 54.073 54.000 -0.011 0.000 0.902 156 D CB -1.452 38.901 40.800 -0.744 0.000 1.131 156 D HN 0.213 nan 8.370 nan 0.000 0.447 157 H N 0.225 119.345 119.070 0.083 0.000 2.638 157 H HA 0.392 4.948 4.556 -0.000 0.000 0.242 157 H C 0.060 175.244 175.328 -0.241 0.000 1.610 157 H CA -1.016 54.962 56.048 -0.116 0.000 1.275 157 H CB 0.012 29.665 29.762 -0.181 0.000 1.583 157 H HN 0.155 nan 8.280 nan 0.000 0.556 158 V N -0.496 119.365 119.914 -0.089 0.000 2.876 158 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 158 V C -0.211 175.832 176.094 -0.085 0.000 1.085 158 V CA -1.085 61.114 62.300 -0.167 0.000 0.945 158 V CB 3.201 34.775 31.823 -0.416 0.000 1.017 158 V HN 0.363 nan 8.190 nan 0.000 0.428 159 E N 2.857 123.020 120.200 -0.061 0.000 2.220 159 E HA 0.552 4.902 4.350 -0.000 0.000 0.256 159 E C -1.255 175.338 176.600 -0.011 0.000 0.881 159 E CA -0.421 55.994 56.400 0.025 0.000 0.766 159 E CB 2.489 32.258 29.700 0.116 0.000 1.187 159 E HN 0.797 nan 8.360 nan 0.000 0.419 160 L N 2.980 124.199 121.223 -0.005 0.000 2.307 160 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 160 L C -0.732 176.135 176.870 -0.004 0.000 1.051 160 L CA -0.117 54.694 54.840 -0.047 0.000 0.804 160 L CB 0.881 42.901 42.059 -0.065 0.000 1.197 160 L HN 0.622 nan 8.230 nan 0.000 0.431 161 S N 2.040 117.718 115.700 -0.036 0.000 2.564 161 S HA 0.574 5.044 4.470 -0.000 0.000 0.274 161 S C -1.587 172.985 174.600 -0.045 0.000 1.124 161 S CA -0.849 57.359 58.200 0.013 0.000 0.869 161 S CB 0.980 64.251 63.200 0.118 0.000 1.105 161 S HN 0.575 nan 8.310 nan 0.000 0.472 162 W N 0.680 121.948 121.300 -0.054 0.000 2.551 162 W HA 0.693 5.353 4.660 -0.000 0.000 0.330 162 W C -1.373 175.056 176.519 -0.151 0.000 1.063 162 W CA -0.128 57.220 57.345 0.006 0.000 1.222 162 W CB 1.362 30.803 29.460 -0.031 0.000 1.349 162 W HN 0.676 nan 8.180 nan 0.000 0.536 163 W N 3.137 124.557 121.300 0.200 0.000 2.647 163 W HA 0.573 5.233 4.660 -0.000 0.000 0.328 163 W C -1.272 175.292 176.519 0.075 0.000 1.018 163 W CA -0.927 56.471 57.345 0.089 0.000 1.245 163 W CB 1.103 30.575 29.460 0.021 0.000 1.356 163 W HN -0.170 nan 8.180 nan 0.000 0.443 164 V N 4.896 124.932 119.914 0.204 0.000 2.384 164 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 164 V C 0.145 176.296 176.094 0.094 0.000 1.020 164 V CA -1.032 61.312 62.300 0.073 0.000 0.850 164 V CB 1.237 33.112 31.823 0.086 0.000 0.987 164 V HN 0.695 nan 8.190 nan 0.000 0.436 165 N N 4.288 123.026 118.700 0.062 0.000 2.721 165 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 165 N C 1.183 176.792 175.510 0.165 0.000 1.072 165 N CA 1.497 54.613 53.050 0.111 0.000 0.710 165 N CB -1.113 37.406 38.487 0.053 0.000 0.993 165 N HN 1.485 nan 8.380 nan 0.000 0.547 166 G N -1.609 107.346 108.800 0.258 0.000 2.199 166 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 166 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 166 G C -0.051 175.129 174.900 0.467 0.000 0.982 166 G CA 0.729 46.004 45.100 0.293 0.000 0.632 166 G HN 0.474 nan 8.290 nan 0.000 0.529 167 K N 0.896 121.497 120.400 0.336 0.000 2.221 167 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 167 K C -0.484 176.036 176.600 -0.134 0.000 0.944 167 K CA -0.575 55.807 56.287 0.159 0.000 0.823 167 K CB 2.240 34.776 32.500 0.061 0.000 1.113 167 K HN 0.113 nan 8.250 nan 0.000 0.431 168 E N 1.880 121.635 120.200 -0.741 0.000 2.360 168 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 168 E C -0.534 175.716 176.600 -0.584 0.000 1.022 168 E CA -0.630 55.069 56.400 -1.169 0.000 0.887 168 E CB 0.860 29.601 29.700 -1.598 0.000 0.990 168 E HN 0.405 nan 8.360 nan 0.000 0.426 169 V N 2.088 121.703 119.914 -0.498 0.000 2.769 169 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 169 V C 0.469 176.291 176.094 -0.454 0.000 1.061 169 V CA -0.500 61.602 62.300 -0.330 0.000 0.931 169 V CB 1.967 33.697 31.823 -0.156 0.000 1.010 169 V HN 0.944 nan 8.190 nan 0.000 0.433 170 H N 1.108 120.130 119.070 -0.079 0.000 2.927 170 H HA 0.278 4.834 4.556 -0.000 0.000 0.255 170 H C 1.326 176.616 175.328 -0.063 0.000 0.974 170 H CA 0.720 56.737 56.048 -0.051 0.000 1.199 170 H CB 1.016 30.750 29.762 -0.047 0.000 1.447 170 H HN 0.714 nan 8.280 nan 0.000 0.467 171 S N 0.458 116.168 115.700 0.017 0.000 2.515 171 S HA 0.268 4.738 4.470 -0.000 0.000 0.285 171 S C 1.286 175.829 174.600 -0.096 0.000 1.265 171 S CA 0.841 59.017 58.200 -0.040 0.000 1.079 171 S CB -0.172 62.991 63.200 -0.061 0.000 0.877 171 S HN 0.761 nan 8.310 nan 0.000 0.493 172 G N 3.078 111.823 108.800 -0.091 0.000 2.147 172 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 172 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 172 G C -0.091 174.703 174.900 -0.176 0.000 1.005 172 G CA 0.116 45.136 45.100 -0.134 0.000 0.713 172 G HN 1.011 nan 8.290 nan 0.000 0.515 173 V N -0.153 119.692 119.914 -0.115 0.000 2.459 173 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 173 V C 0.284 176.380 176.094 0.004 0.000 1.029 173 V CA -0.609 61.631 62.300 -0.099 0.000 0.874 173 V CB 1.848 33.666 31.823 -0.009 0.000 0.985 173 V HN 0.497 nan 8.190 nan 0.000 0.438 174 C N 4.143 123.461 119.300 0.029 0.000 2.396 174 C HA 0.805 5.265 4.460 -0.000 0.000 0.321 174 C C 0.203 175.275 174.990 0.136 0.000 1.233 174 C CA -0.037 59.022 59.018 0.069 0.000 1.440 174 C CB 1.167 28.926 27.740 0.032 0.000 2.110 174 C HN 0.985 nan 8.230 nan 0.000 0.473 175 T N 4.025 118.660 114.554 0.135 0.000 2.876 175 T HA 0.338 4.688 4.350 -0.000 0.000 0.289 175 T C -0.943 173.824 174.700 0.111 0.000 1.014 175 T CA -0.446 61.742 62.100 0.147 0.000 0.986 175 T CB 1.247 70.210 68.868 0.158 0.000 1.021 175 T HN 0.630 nan 8.240 nan 0.000 0.458 176 D N 3.433 123.900 120.400 0.111 0.000 2.506 176 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 176 D C -1.204 175.154 176.300 0.096 0.000 1.143 176 D CA -1.265 52.794 54.000 0.098 0.000 0.871 176 D CB 0.723 41.589 40.800 0.110 0.000 1.190 176 D HN 0.230 nan 8.370 nan 0.000 0.459 177 P HA -0.084 nan 4.420 nan 0.000 0.214 177 P C 0.239 177.591 177.300 0.086 0.000 1.163 177 P CA 1.780 64.924 63.100 0.074 0.000 0.883 177 P CB 0.220 31.955 31.700 0.058 0.000 0.788 178 Q N -0.630 119.228 119.800 0.096 0.000 2.372 178 Q HA 0.550 4.890 4.340 -0.000 0.000 0.273 178 Q C -2.867 173.220 176.000 0.145 0.000 1.078 178 Q CA -2.151 53.719 55.803 0.110 0.000 0.806 178 Q CB -0.138 28.659 28.738 0.098 0.000 1.332 178 Q HN -0.012 nan 8.270 nan 0.000 0.435 179 P HA 0.268 nan 4.420 nan 0.000 0.267 179 P C -0.763 176.707 177.300 0.284 0.000 1.201 179 P CA -0.322 62.932 63.100 0.257 0.000 0.775 179 P CB 0.476 32.323 31.700 0.246 0.000 0.854 180 L N 1.842 123.222 121.223 0.260 0.000 2.309 180 L HA 0.325 4.665 4.340 -0.000 0.000 0.282 180 L C -0.037 176.896 176.870 0.104 0.000 1.036 180 L CA -0.480 54.464 54.840 0.173 0.000 0.806 180 L CB 1.353 43.468 42.059 0.094 0.000 1.220 180 L HN -0.048 nan 8.230 nan 0.000 0.429 181 K N 3.225 123.624 120.400 -0.003 0.000 2.383 181 K HA 0.141 4.461 4.320 -0.000 0.000 0.286 181 K C 0.889 177.380 176.600 -0.181 0.000 1.051 181 K CA -0.039 56.100 56.287 -0.248 0.000 0.974 181 K CB 0.784 33.167 32.500 -0.195 0.000 0.968 181 K HN 0.854 nan 8.250 nan 0.000 0.475 182 E N 0.994 121.051 120.200 -0.238 0.000 2.107 182 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 182 E C 0.132 176.650 176.600 -0.137 0.000 0.982 182 E CA 0.801 57.104 56.400 -0.161 0.000 0.809 182 E CB 0.360 29.957 29.700 -0.172 0.000 0.756 182 E HN 0.332 nan 8.360 nan 0.000 0.459 183 Q N -0.066 119.635 119.800 -0.165 0.000 2.700 183 Q HA 0.146 4.486 4.340 -0.000 0.000 0.249 183 Q C -2.244 173.688 176.000 -0.112 0.000 1.033 183 Q CA -1.093 54.636 55.803 -0.124 0.000 0.804 183 Q CB 1.251 29.915 28.738 -0.123 0.000 1.164 183 Q HN 0.191 nan 8.270 nan 0.000 0.500 184 P HA -0.122 nan 4.420 nan 0.000 0.219 184 P C 0.971 178.246 177.300 -0.042 0.000 1.146 184 P CA 1.384 64.449 63.100 -0.059 0.000 0.808 184 P CB 0.246 31.924 31.700 -0.036 0.000 0.779 185 A N -1.752 121.042 122.820 -0.043 0.000 2.169 185 A HA 0.075 4.395 4.320 -0.000 0.000 0.212 185 A C 0.947 178.512 177.584 -0.032 0.000 1.153 185 A CA 0.518 52.537 52.037 -0.030 0.000 0.756 185 A CB -0.739 18.244 19.000 -0.029 0.000 0.813 185 A HN 0.146 nan 8.150 nan 0.000 0.471 186 L N -0.775 120.418 121.223 -0.049 0.000 2.331 186 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 186 L C 0.784 177.631 176.870 -0.037 0.000 1.022 186 L CA -0.576 54.235 54.840 -0.050 0.000 0.812 186 L CB 1.566 43.579 42.059 -0.076 0.000 1.257 186 L HN 0.217 nan 8.230 nan 0.000 0.435 187 N N 0.168 118.859 118.700 -0.016 0.000 2.354 187 N HA -0.135 4.605 4.740 -0.000 0.000 0.179 187 N C 0.383 175.913 175.510 0.034 0.000 1.021 187 N CA 0.931 53.996 53.050 0.025 0.000 0.887 187 N CB 0.231 38.739 38.487 0.036 0.000 0.974 187 N HN 0.678 nan 8.380 nan 0.000 0.437 188 D N -0.297 120.062 120.400 -0.067 0.000 2.424 188 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 188 D C -0.242 175.856 176.300 -0.337 0.000 1.150 188 D CA -0.121 53.730 54.000 -0.247 0.000 0.831 188 D CB 0.001 40.630 40.800 -0.285 0.000 0.981 188 D HN -0.101 nan 8.370 nan 0.000 0.500 189 S N 0.820 116.406 115.700 -0.189 0.000 2.563 189 S HA 0.008 4.478 4.470 -0.000 0.000 0.294 189 S C 0.495 174.917 174.600 -0.295 0.000 1.279 189 S CA -0.350 57.698 58.200 -0.253 0.000 1.069 189 S CB 0.466 63.498 63.200 -0.279 0.000 0.828 189 S HN 0.186 nan 8.310 nan 0.000 0.497 190 R N 2.337 122.686 120.500 -0.250 0.000 2.679 190 R HA 0.338 4.678 4.340 -0.000 0.000 0.269 190 R C -0.836 175.218 176.300 -0.409 0.000 1.076 190 R CA -0.061 55.942 56.100 -0.161 0.000 1.160 190 R CB 0.396 30.597 30.300 -0.164 0.000 1.054 190 R HN 0.630 nan 8.270 nan 0.000 0.507 191 Y N -0.596 119.434 120.300 -0.449 0.000 2.528 191 Y HA 0.612 5.162 4.550 -0.000 0.000 0.335 191 Y C 0.094 175.497 175.900 -0.828 0.000 1.093 191 Y CA -0.765 56.925 58.100 -0.683 0.000 1.134 191 Y CB 2.122 40.053 38.460 -0.881 0.000 1.253 191 Y HN 0.598 nan 8.280 nan 0.000 0.478 192 A N 2.087 124.794 122.820 -0.188 0.000 2.401 192 A HA 0.832 5.152 4.320 -0.000 0.000 0.310 192 A C -2.163 175.583 177.584 0.270 0.000 1.075 192 A CA -0.652 51.426 52.037 0.067 0.000 0.746 192 A CB 1.561 20.589 19.000 0.046 0.000 1.277 192 A HN 0.635 nan 8.150 nan 0.000 0.425 193 L N 1.452 122.905 121.223 0.383 0.000 2.455 193 L HA 0.754 5.094 4.340 -0.000 0.000 0.264 193 L C -0.146 176.844 176.870 0.200 0.000 0.968 193 L CA 0.168 55.190 54.840 0.303 0.000 0.827 193 L CB 2.348 44.620 42.059 0.355 0.000 1.317 193 L HN 0.953 nan 8.230 nan 0.000 0.407 194 S N 2.353 118.145 115.700 0.154 0.000 2.532 194 S HA 0.914 5.384 4.470 -0.000 0.000 0.301 194 S C -0.692 174.001 174.600 0.155 0.000 1.083 194 S CA -0.531 57.750 58.200 0.135 0.000 1.025 194 S CB 1.828 65.084 63.200 0.094 0.000 1.056 194 S HN 0.755 nan 8.310 nan 0.000 0.494 195 S N 0.796 116.621 115.700 0.208 0.000 2.569 195 S HA 0.751 5.221 4.470 -0.000 0.000 0.280 195 S C -1.331 173.503 174.600 0.390 0.000 1.111 195 S CA -0.900 57.492 58.200 0.319 0.000 0.887 195 S CB 1.161 64.608 63.200 0.411 0.000 1.095 195 S HN 0.827 nan 8.310 nan 0.000 0.476 196 R N 1.288 121.955 120.500 0.278 0.000 2.686 196 R HA 0.714 5.054 4.340 -0.000 0.000 0.286 196 R C -1.573 174.554 176.300 -0.289 0.000 0.969 196 R CA -0.754 55.375 56.100 0.049 0.000 0.898 196 R CB 1.678 31.964 30.300 -0.023 0.000 1.183 196 R HN 0.408 nan 8.270 nan 0.000 0.456 197 L N 1.592 122.400 121.223 -0.691 0.000 2.372 197 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 197 L C -1.035 175.514 176.870 -0.536 0.000 0.988 197 L CA -0.387 53.907 54.840 -0.910 0.000 0.833 197 L CB 1.529 42.544 42.059 -1.740 0.000 1.236 197 L HN 0.583 nan 8.230 nan 0.000 0.410 198 R N 4.693 124.980 120.500 -0.354 0.000 2.265 198 R HA 0.764 5.104 4.340 -0.000 0.000 0.328 198 R C -1.080 175.101 176.300 -0.198 0.000 0.969 198 R CA -0.542 55.410 56.100 -0.247 0.000 0.832 198 R CB 1.188 31.384 30.300 -0.173 0.000 1.139 198 R HN 0.646 nan 8.270 nan 0.000 0.457 199 V N 0.952 120.773 119.914 -0.155 0.000 3.103 199 V HA 0.646 4.766 4.120 -0.000 0.000 0.318 199 V C 0.130 176.227 176.094 0.005 0.000 1.114 199 V CA -0.976 61.277 62.300 -0.078 0.000 1.020 199 V CB 1.730 33.584 31.823 0.052 0.000 1.085 199 V HN 0.852 nan 8.190 nan 0.000 0.446 200 S N 1.142 116.876 115.700 0.056 0.000 2.593 200 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 200 S C 1.367 176.085 174.600 0.198 0.000 1.334 200 S CA 0.083 58.345 58.200 0.103 0.000 1.015 200 S CB 1.047 64.308 63.200 0.102 0.000 0.912 200 S HN 1.884 nan 8.310 nan 0.000 0.541 201 A N 1.804 124.720 122.820 0.160 0.000 1.908 201 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 201 A C 2.471 180.204 177.584 0.249 0.000 1.181 201 A CA 2.260 54.419 52.037 0.205 0.000 0.627 201 A CB -2.067 17.017 19.000 0.140 0.000 0.818 201 A HN 1.205 nan 8.150 nan 0.000 0.445 202 T N -3.675 111.000 114.554 0.202 0.000 2.867 202 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 202 T C 1.710 176.534 174.700 0.207 0.000 1.057 202 T CA 1.415 63.616 62.100 0.169 0.000 1.136 202 T CB -0.500 68.447 68.868 0.131 0.000 0.874 202 T HN 0.299 nan 8.240 nan 0.000 0.466 203 F N 0.537 120.582 119.950 0.159 0.000 2.186 203 F HA 0.107 4.634 4.527 -0.000 0.000 0.299 203 F C 2.274 178.272 175.800 0.329 0.000 1.090 203 F CA 0.986 59.109 58.000 0.206 0.000 1.307 203 F CB -0.254 38.871 39.000 0.208 0.000 1.019 203 F HN 0.293 nan 8.300 nan 0.000 0.489 204 W N 1.056 122.558 121.300 0.335 0.000 2.467 204 W HA -0.140 4.520 4.660 -0.000 0.000 0.275 204 W C 1.433 178.042 176.519 0.150 0.000 1.239 204 W CA 1.060 58.539 57.345 0.224 0.000 1.266 204 W CB -0.327 29.169 29.460 0.059 0.000 1.112 204 W HN 0.128 nan 8.180 nan 0.000 0.576 205 Q N 0.345 120.129 119.800 -0.028 0.000 2.472 205 Q HA -0.086 4.254 4.340 -0.000 0.000 0.208 205 Q C 0.462 176.360 176.000 -0.169 0.000 0.958 205 Q CA 0.242 55.954 55.803 -0.152 0.000 0.932 205 Q CB -0.234 28.512 28.738 0.013 0.000 1.007 205 Q HN -0.030 nan 8.270 nan 0.000 0.508 206 N N 1.194 119.800 118.700 -0.158 0.000 2.401 206 N HA 0.053 4.793 4.740 -0.000 0.000 0.255 206 N C -2.149 173.264 175.510 -0.162 0.000 1.110 206 N CA -1.940 51.014 53.050 -0.160 0.000 0.949 206 N CB 1.264 39.625 38.487 -0.210 0.000 1.110 206 N HN -0.121 nan 8.380 nan 0.000 0.490 207 P HA -0.087 nan 4.420 nan 0.000 0.225 207 P C 1.119 178.434 177.300 0.024 0.000 1.148 207 P CA 1.180 64.241 63.100 -0.065 0.000 0.779 207 P CB 0.265 31.922 31.700 -0.073 0.000 0.780 208 R N -0.541 119.943 120.500 -0.027 0.000 2.189 208 R HA 0.001 4.341 4.340 -0.000 0.000 0.218 208 R C 1.062 177.351 176.300 -0.017 0.000 1.074 208 R CA 0.847 56.947 56.100 -0.000 0.000 0.991 208 R CB -1.618 28.654 30.300 -0.046 0.000 0.883 208 R HN 0.272 nan 8.270 nan 0.000 0.457 209 N N 1.248 119.872 118.700 -0.126 0.000 2.520 209 N HA 0.064 4.804 4.740 -0.000 0.000 0.273 209 N C -1.222 174.132 175.510 -0.261 0.000 1.155 209 N CA 0.021 52.891 53.050 -0.300 0.000 0.967 209 N CB 0.625 38.779 38.487 -0.555 0.000 1.092 209 N HN 0.631 nan 8.380 nan 0.000 0.457 210 H N 2.608 121.364 119.070 -0.524 0.000 2.505 210 H HA 0.328 4.884 4.556 -0.000 0.000 0.338 210 H C -1.209 173.798 175.328 -0.536 0.000 1.057 210 H CA -0.566 55.183 56.048 -0.498 0.000 1.202 210 H CB 0.509 30.050 29.762 -0.368 0.000 1.466 210 H HN 0.311 nan 8.280 nan 0.000 0.499 211 F N 4.442 124.116 119.950 -0.459 0.000 2.449 211 F HA 0.402 4.929 4.527 -0.000 0.000 0.342 211 F C 0.363 175.976 175.800 -0.312 0.000 1.127 211 F CA -0.785 57.122 58.000 -0.155 0.000 0.975 211 F CB 1.494 40.605 39.000 0.186 0.000 1.146 211 F HN 0.359 nan 8.300 nan 0.000 0.444 212 R N 2.684 123.178 120.500 -0.009 0.000 2.439 212 R HA 0.595 4.935 4.340 -0.000 0.000 0.310 212 R C -1.542 174.758 176.300 -0.000 0.000 0.955 212 R CA -0.501 55.558 56.100 -0.068 0.000 0.853 212 R CB 1.418 31.637 30.300 -0.134 0.000 1.171 212 R HN 0.863 nan 8.270 nan 0.000 0.449 213 c N 4.903 123.347 118.600 -0.260 0.000 2.265 213 c HA 0.346 4.916 4.570 -0.000 0.000 0.332 213 c C -0.228 173.669 174.090 -0.323 0.000 1.248 213 c CA -0.239 55.723 56.329 -0.612 0.000 1.727 213 c CB 0.467 42.428 42.510 -0.916 0.000 2.348 213 c HN 0.876 nan 8.230 nan 0.000 0.519 214 Q N 4.821 124.490 119.800 -0.218 0.000 2.322 214 Q HA 0.631 4.971 4.340 -0.000 0.000 0.265 214 Q C -1.571 174.350 176.000 -0.132 0.000 0.985 214 Q CA -0.438 55.282 55.803 -0.139 0.000 0.849 214 Q CB 1.574 30.265 28.738 -0.079 0.000 1.274 214 Q HN 0.691 nan 8.270 nan 0.000 0.449 215 V N 4.417 124.241 119.914 -0.150 0.000 2.326 215 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 215 V C -0.395 175.611 176.094 -0.147 0.000 1.015 215 V CA -0.747 61.461 62.300 -0.155 0.000 0.823 215 V CB 1.273 32.979 31.823 -0.195 0.000 1.009 215 V HN 0.776 nan 8.190 nan 0.000 0.436 216 Q N 4.178 123.891 119.800 -0.145 0.000 2.293 216 Q HA 0.370 4.710 4.340 -0.000 0.000 0.263 216 Q C -1.224 174.600 176.000 -0.293 0.000 1.002 216 Q CA 0.209 55.870 55.803 -0.236 0.000 0.910 216 Q CB 0.842 29.437 28.738 -0.238 0.000 1.185 216 Q HN 0.594 nan 8.270 nan 0.000 0.401 217 F N 4.963 124.620 119.950 -0.489 0.000 2.482 217 F HA 0.504 5.031 4.527 0.000 0.000 0.331 217 F C -1.759 173.731 175.800 -0.516 0.000 1.115 217 F CA -0.918 56.833 58.000 -0.415 0.000 0.955 217 F CB 0.965 39.809 39.000 -0.260 0.000 1.136 217 F HN 0.542 nan 8.300 nan 0.000 0.452 218 Y N 4.662 124.341 120.300 -1.036 0.000 2.331 218 Y HA 0.679 5.229 4.550 0.000 0.000 0.338 218 Y C 0.586 175.751 175.900 -1.225 0.000 0.992 218 Y CA -0.122 57.474 58.100 -0.839 0.000 1.121 218 Y CB 1.633 39.778 38.460 -0.526 0.000 1.184 218 Y HN 0.813 nan 8.280 nan 0.000 0.469 219 G N 1.466 109.880 108.800 -0.644 0.000 3.321 219 G HA2 0.388 4.348 3.960 -0.000 0.000 0.169 219 G HA3 0.388 4.348 3.960 -0.000 0.000 0.169 219 G C -1.424 173.410 174.900 -0.110 0.000 1.153 219 G CA -0.795 44.072 45.100 -0.389 0.000 1.007 219 G HN 0.268 nan 8.290 nan 0.000 0.668 220 L N 1.891 123.081 121.223 -0.055 0.000 2.426 220 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 220 L C 1.195 178.043 176.870 -0.035 0.000 1.169 220 L CA -0.052 54.767 54.840 -0.035 0.000 0.836 220 L CB 1.245 43.262 42.059 -0.069 0.000 1.112 220 L HN 0.653 nan 8.230 nan 0.000 0.465 221 S N 0.816 116.512 115.700 -0.007 0.000 2.758 221 S HA 0.609 5.079 4.470 -0.000 0.000 0.292 221 S C 1.129 175.730 174.600 0.002 0.000 1.131 221 S CA -0.079 58.121 58.200 -0.001 0.000 0.997 221 S CB 0.900 64.109 63.200 0.014 0.000 1.111 221 S HN 0.595 nan 8.310 nan 0.000 0.552 222 E N 0.828 121.031 120.200 0.005 0.000 2.160 222 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 222 E C 1.594 178.208 176.600 0.024 0.000 0.991 222 E CA 1.703 58.110 56.400 0.011 0.000 0.810 222 E CB -1.161 nan 29.700 nan 0.000 0.742 222 E HN 0.646 nan 8.360 nan 0.000 0.466 223 N N 1.050 119.764 118.700 0.024 0.000 2.381 223 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 223 N C -0.168 175.368 175.510 0.042 0.000 1.025 223 N CA 0.701 53.768 53.050 0.029 0.000 0.888 223 N CB -0.018 38.482 38.487 0.022 0.000 0.965 223 N HN 0.463 nan 8.380 nan 0.000 0.438 224 D N 1.556 121.987 120.400 0.052 0.000 2.389 224 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 224 D C 0.503 176.873 176.300 0.117 0.000 1.128 224 D CA 0.324 54.372 54.000 0.081 0.000 0.884 224 D CB 0.745 41.597 40.800 0.086 0.000 1.194 224 D HN 0.253 nan 8.370 nan 0.000 0.441 225 E N 2.671 122.948 120.200 0.128 0.000 2.354 225 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 225 E C -0.869 175.890 176.600 0.264 0.000 1.036 225 E CA -0.612 55.873 56.400 0.143 0.000 0.876 225 E CB 1.460 nan 29.700 nan 0.000 1.009 225 E HN 0.538 nan 8.360 nan 0.000 0.416 226 W N 2.487 123.785 121.300 -0.003 0.000 3.326 226 W HA 0.350 5.010 4.660 -0.000 0.000 0.333 226 W C -0.545 175.969 176.519 -0.008 0.000 1.108 226 W CA -0.031 57.309 57.345 -0.008 0.000 1.245 226 W CB 2.078 31.533 29.460 -0.009 0.000 1.331 226 W HN 0.749 nan 8.180 nan 0.000 0.464 227 T N 0.403 114.680 114.554 -0.462 0.000 3.393 227 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 227 T C -0.144 174.300 174.700 -0.427 0.000 1.004 227 T CA -0.175 61.743 62.100 -0.304 0.000 0.956 227 T CB 0.576 69.337 68.868 -0.178 0.000 1.182 227 T HN 0.402 nan 8.240 nan 0.000 0.497 228 Q N 0.379 119.698 119.800 -0.801 0.000 2.215 228 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 228 Q C 1.215 177.158 176.000 -0.095 0.000 0.972 228 Q CA 0.234 55.732 55.803 -0.508 0.000 0.889 228 Q CB 1.449 29.732 28.738 -0.759 0.000 1.281 228 Q HN 0.470 nan 8.270 nan 0.000 0.456 229 D N 2.086 122.472 120.400 -0.023 0.000 2.149 229 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 229 D C 0.742 177.123 176.300 0.136 0.000 0.990 229 D CA 1.350 55.383 54.000 0.054 0.000 0.839 229 D CB -0.272 40.548 40.800 0.032 0.000 0.948 229 D HN 0.517 nan 8.370 nan 0.000 0.460 230 R N -0.717 119.900 120.500 0.196 0.000 2.641 230 R HA 0.591 4.931 4.340 -0.000 0.000 0.269 230 R C 0.445 176.930 176.300 0.308 0.000 1.074 230 R CA -0.045 56.191 56.100 0.226 0.000 1.133 230 R CB 0.760 31.193 30.300 0.223 0.000 1.029 230 R HN 0.208 nan 8.270 nan 0.000 0.488 231 A N 2.149 125.053 122.820 0.139 0.000 2.540 231 A HA 0.004 4.324 4.320 -0.000 0.000 0.239 231 A C 0.162 177.622 177.584 -0.207 0.000 1.061 231 A CA -0.168 51.885 52.037 0.027 0.000 0.758 231 A CB 0.061 19.049 19.000 -0.020 0.000 0.991 231 A HN 0.779 nan 8.150 nan 0.000 0.502 232 K N 3.882 124.000 120.400 -0.470 0.000 2.466 232 K HA 0.044 4.364 4.320 -0.000 0.000 0.278 232 K C -1.992 174.194 176.600 -0.690 0.000 1.048 232 K CA -0.897 54.694 56.287 -1.161 0.000 1.088 232 K CB 0.379 32.438 32.500 -0.735 0.000 0.884 232 K HN 0.433 nan 8.250 nan 0.000 0.478 233 P HA -0.004 nan 4.420 nan 0.000 0.230 233 P C -0.073 177.175 177.300 -0.087 0.000 1.791 233 P CA -0.271 62.638 63.100 -0.318 0.000 1.020 233 P CB -0.313 31.205 31.700 -0.304 0.000 1.977 234 V N -0.753 119.096 119.914 -0.109 0.000 3.319 234 V HA 0.284 4.404 4.120 -0.000 0.000 0.303 234 V C 0.665 176.778 176.094 0.032 0.000 1.094 234 V CA -0.326 61.940 62.300 -0.056 0.000 1.106 234 V CB -0.587 31.186 31.823 -0.084 0.000 1.099 234 V HN 0.150 nan 8.190 nan 0.000 0.476 235 T N 4.312 118.826 114.554 -0.066 0.000 2.871 235 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 235 T C 0.017 174.659 174.700 -0.097 0.000 0.998 235 T CA 0.545 62.553 62.100 -0.153 0.000 1.162 235 T CB -0.534 68.236 68.868 -0.164 0.000 0.947 235 T HN 1.050 nan 8.240 nan 0.000 0.536 236 Q N 2.169 121.921 119.800 -0.080 0.000 2.687 236 Q HA 0.583 4.923 4.340 -0.000 0.000 0.295 236 Q C -1.733 174.208 176.000 -0.099 0.000 0.920 236 Q CA -1.070 54.692 55.803 -0.067 0.000 0.766 236 Q CB 1.189 29.919 28.738 -0.014 0.000 1.467 236 Q HN 0.500 nan 8.270 nan 0.000 0.415 237 I N 1.639 122.144 120.570 -0.109 0.000 2.339 237 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 237 I C -0.835 175.217 176.117 -0.108 0.000 0.994 237 I CA -1.126 60.100 61.300 -0.124 0.000 1.191 237 I CB 1.909 39.822 38.000 -0.144 0.000 1.343 237 I HN 0.379 nan 8.210 nan 0.000 0.458 238 V N 5.214 125.059 119.914 -0.114 0.000 2.459 238 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 238 V C -0.069 175.952 176.094 -0.121 0.000 1.029 238 V CA -0.331 61.904 62.300 -0.109 0.000 0.874 238 V CB 1.728 33.485 31.823 -0.110 0.000 0.985 238 V HN 0.741 nan 8.190 nan 0.000 0.438 239 S N 2.335 117.970 115.700 -0.110 0.000 2.548 239 S HA 0.910 5.380 4.470 -0.000 0.000 0.286 239 S C -0.413 174.129 174.600 -0.097 0.000 1.098 239 S CA -0.433 57.694 58.200 -0.122 0.000 0.930 239 S CB 2.008 65.130 63.200 -0.131 0.000 1.070 239 S HN 1.121 nan 8.310 nan 0.000 0.480 240 A N 2.117 124.870 122.820 -0.112 0.000 2.435 240 A HA 0.855 5.175 4.320 -0.000 0.000 0.304 240 A C -0.865 176.666 177.584 -0.087 0.000 1.064 240 A CA -0.790 51.197 52.037 -0.083 0.000 0.727 240 A CB 1.273 20.224 19.000 -0.082 0.000 1.284 240 A HN 0.843 nan 8.150 nan 0.000 0.415 241 E N 0.303 120.466 120.200 -0.062 0.000 2.416 241 E HA 0.835 5.185 4.350 -0.000 0.000 0.273 241 E C -0.790 175.779 176.600 -0.050 0.000 0.935 241 E CA -1.029 55.299 56.400 -0.120 0.000 0.784 241 E CB 2.214 31.786 29.700 -0.213 0.000 1.301 241 E HN 1.374 nan 8.360 nan 0.000 0.454 242 A N 1.085 123.872 122.820 -0.056 0.000 2.594 242 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 242 A C -1.730 175.972 177.584 0.195 0.000 1.071 242 A CA -0.850 51.301 52.037 0.190 0.000 0.685 242 A CB 1.137 20.364 19.000 0.379 0.000 1.285 242 A HN 0.588 nan 8.150 nan 0.000 0.405 243 W N 1.032 122.507 121.300 0.291 0.000 2.436 243 W HA 0.522 5.182 4.660 0.000 0.000 0.347 243 W C 0.906 177.401 176.519 -0.039 0.000 1.136 243 W CA -0.160 57.303 57.345 0.195 0.000 1.286 243 W CB 1.609 31.118 29.460 0.082 0.000 1.253 243 W HN 1.123 nan 8.180 nan 0.000 0.617 244 G N 1.624 110.471 108.800 0.078 0.000 2.559 244 G HA2 0.213 4.173 3.960 -0.000 0.000 0.235 244 G HA3 0.213 4.173 3.960 -0.000 0.000 0.235 244 G C -0.649 173.904 174.900 -0.579 0.000 1.266 244 G CA -0.279 44.504 45.100 -0.530 0.000 0.847 244 G HN 0.437 nan 8.290 nan 0.000 0.583 245 R N 1.346 121.278 120.500 -0.947 0.000 2.515 245 R HA 0.469 4.809 4.340 -0.000 0.000 0.291 245 R C 0.825 176.948 176.300 -0.294 0.000 1.046 245 R CA -0.279 55.559 56.100 -0.436 0.000 0.914 245 R CB 1.344 31.518 30.300 -0.209 0.000 1.191 245 R HN 0.537 nan 8.270 nan 0.000 0.435 246 A N 3.202 125.937 122.820 -0.141 0.000 1.969 246 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 246 A C 0.311 177.901 177.584 0.010 0.000 1.169 246 A CA 1.231 53.231 52.037 -0.061 0.000 0.635 246 A CB -0.356 18.617 19.000 -0.044 0.000 0.810 246 A HN 0.967 nan 8.150 nan 0.000 0.445 247 D N 0.000 120.416 120.400 0.026 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.039 54.000 0.065 0.000 0.868 247 D CB 0.000 40.874 40.800 0.124 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683