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 1n8j_1_I DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.230 58.200 0.051 0.000 1.107 1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2 L N 2.544 123.829 121.223 0.103 0.000 2.591 2 L HA 0.394 4.734 4.340 -0.000 0.000 0.228 2 L C 0.839 177.780 176.870 0.118 0.000 1.133 2 L CA -0.049 54.848 54.840 0.094 0.000 0.880 2 L CB -0.103 42.030 42.059 0.124 0.000 1.033 2 L HN 0.636 nan 8.230 nan 0.000 0.450 3 I N 1.273 121.914 120.570 0.120 0.000 2.775 3 I HA -0.147 4.023 4.170 -0.000 0.000 0.290 3 I C 1.391 177.555 176.117 0.079 0.000 1.203 3 I CA 0.730 62.098 61.300 0.113 0.000 1.433 3 I CB -0.218 37.834 38.000 0.087 0.000 1.354 3 I HN 0.345 nan 8.210 nan 0.000 0.579 4 N N 3.092 121.843 118.700 0.084 0.000 2.776 4 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 4 N C -0.560 174.968 175.510 0.030 0.000 1.112 4 N CA 0.796 53.879 53.050 0.055 0.000 0.733 4 N CB -0.666 37.847 38.487 0.043 0.000 1.097 4 N HN 0.888 nan 8.380 nan 0.000 0.558 5 T N -2.137 112.433 114.554 0.027 0.000 2.932 5 T HA 0.452 4.802 4.350 -0.000 0.000 0.289 5 T C -0.185 174.499 174.700 -0.028 0.000 1.039 5 T CA -0.874 61.219 62.100 -0.011 0.000 1.024 5 T CB 2.622 71.470 68.868 -0.033 0.000 1.090 5 T HN 0.272 nan 8.240 nan 0.000 0.496 6 K N 2.117 122.485 120.400 -0.053 0.000 2.249 6 K HA 0.409 4.729 4.320 -0.000 0.000 0.280 6 K C 0.627 177.149 176.600 -0.129 0.000 1.033 6 K CA -0.959 55.290 56.287 -0.065 0.000 0.946 6 K CB 0.335 32.801 32.500 -0.056 0.000 1.005 6 K HN 0.737 nan 8.250 nan 0.000 0.469 7 I N 0.636 121.123 120.570 -0.137 0.000 2.754 7 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 7 I C -0.333 175.656 176.117 -0.213 0.000 1.166 7 I CA -0.237 60.891 61.300 -0.286 0.000 1.417 7 I CB 0.528 38.399 38.000 -0.216 0.000 1.382 7 I HN 0.414 nan 8.210 nan 0.000 0.588 8 K N 5.134 125.357 120.400 -0.296 0.000 2.098 8 K HA 0.449 4.769 4.320 -0.000 0.000 0.261 8 K C -2.286 174.305 176.600 -0.015 0.000 0.987 8 K CA -1.612 54.581 56.287 -0.158 0.000 0.916 8 K CB 0.552 32.936 32.500 -0.194 0.000 1.039 8 K HN 0.534 nan 8.250 nan 0.000 0.455 9 P HA -0.027 nan 4.420 nan 0.000 0.267 9 P C -0.905 176.461 177.300 0.109 0.000 1.200 9 P CA 0.333 63.432 63.100 -0.001 0.000 0.772 9 P CB 0.138 31.807 31.700 -0.052 0.000 0.855 10 F N -1.344 118.576 119.950 -0.049 0.000 2.719 10 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 10 F C -1.519 174.274 175.800 -0.012 0.000 1.138 10 F CA -1.245 56.739 58.000 -0.027 0.000 0.943 10 F CB 1.981 40.975 39.000 -0.011 0.000 1.304 10 F HN 0.255 nan 8.300 nan 0.000 0.445 11 K N 2.603 123.059 120.400 0.093 0.000 2.652 11 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 11 K C -2.164 174.514 176.600 0.131 0.000 0.986 11 K CA -0.500 55.788 56.287 0.000 0.000 0.867 11 K CB 1.310 33.784 32.500 -0.043 0.000 1.201 11 K HN 0.919 nan 8.250 nan 0.000 0.450 12 N N 1.674 120.475 118.700 0.168 0.000 2.284 12 N HA 0.274 5.014 4.740 -0.000 0.000 0.289 12 N C -1.558 173.968 175.510 0.027 0.000 1.179 12 N CA -0.806 52.321 53.050 0.127 0.000 0.774 12 N CB 1.819 40.436 38.487 0.216 0.000 1.548 12 N HN 0.386 nan 8.380 nan 0.000 0.473 13 Q N 0.693 120.432 119.800 -0.102 0.000 2.259 13 Q HA 0.798 5.138 4.340 -0.000 0.000 0.246 13 Q C -0.804 175.104 176.000 -0.154 0.000 0.920 13 Q CA -0.467 55.154 55.803 -0.302 0.000 0.895 13 Q CB 1.792 30.012 28.738 -0.864 0.000 1.220 13 Q HN 0.719 nan 8.270 nan 0.000 0.439 14 A N 1.502 124.297 122.820 -0.041 0.000 2.593 14 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 14 A C -1.866 175.974 177.584 0.427 0.000 1.126 14 A CA -0.639 51.535 52.037 0.228 0.000 0.695 14 A CB 1.299 20.444 19.000 0.241 0.000 1.290 14 A HN 0.541 nan 8.150 nan 0.000 0.414 15 F N 0.818 120.989 119.950 0.370 0.000 2.458 15 F HA 0.749 5.276 4.527 -0.000 0.000 0.336 15 F C -0.112 175.754 175.800 0.111 0.000 1.114 15 F CA -0.411 57.800 58.000 0.350 0.000 0.987 15 F CB 1.384 40.614 39.000 0.384 0.000 1.130 15 F HN 0.543 nan 8.300 nan 0.000 0.458 16 K N 5.147 125.043 120.400 -0.841 0.000 2.588 16 K HA 0.232 4.552 4.320 -0.000 0.000 0.250 16 K C -0.880 175.185 176.600 -0.891 0.000 0.972 16 K CA -0.615 55.236 56.287 -0.727 0.000 0.821 16 K CB 0.811 33.146 32.500 -0.274 0.000 1.249 16 K HN 0.775 nan 8.250 nan 0.000 0.442 17 N N 2.873 121.046 118.700 -0.878 0.000 2.678 17 N HA -0.240 4.500 4.740 -0.000 0.000 0.268 17 N C 0.527 175.741 175.510 -0.493 0.000 1.010 17 N CA 1.755 54.464 53.050 -0.567 0.000 0.784 17 N CB -0.964 37.350 38.487 -0.289 0.000 0.905 17 N HN 1.119 nan 8.380 nan 0.000 0.552 18 G N -0.786 107.639 108.800 -0.625 0.000 2.179 18 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 18 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 18 G C -0.169 174.609 174.900 -0.203 0.000 0.977 18 G CA 0.844 45.832 45.100 -0.187 0.000 0.641 18 G HN 0.848 nan 8.290 nan 0.000 0.533 19 E N -0.802 119.157 120.200 -0.401 0.000 2.408 19 E HA 0.701 5.051 4.350 -0.000 0.000 0.275 19 E C -1.352 175.140 176.600 -0.179 0.000 0.935 19 E CA -1.403 54.832 56.400 -0.274 0.000 0.775 19 E CB 1.166 30.777 29.700 -0.148 0.000 1.277 19 E HN 0.009 nan 8.360 nan 0.000 0.455 20 F N 1.805 121.815 119.950 0.099 0.000 2.405 20 F HA 0.449 4.976 4.527 -0.000 0.000 0.355 20 F C 0.427 176.234 175.800 0.012 0.000 1.121 20 F CA -0.978 57.081 58.000 0.099 0.000 1.112 20 F CB 0.691 39.779 39.000 0.148 0.000 1.126 20 F HN 0.431 nan 8.300 nan 0.000 0.481 21 I N -0.986 119.697 120.570 0.188 0.000 3.206 21 I HA 0.690 4.860 4.170 -0.000 0.000 0.313 21 I C -0.962 175.182 176.117 0.046 0.000 1.103 21 I CA -1.127 60.226 61.300 0.088 0.000 0.985 21 I CB 2.352 40.390 38.000 0.063 0.000 1.240 21 I HN 0.461 nan 8.210 nan 0.000 0.464 22 E N 1.722 121.938 120.200 0.027 0.000 2.183 22 E HA 0.640 4.990 4.350 -0.000 0.000 0.271 22 E C -1.750 174.868 176.600 0.030 0.000 0.919 22 E CA -0.783 55.620 56.400 0.004 0.000 0.781 22 E CB 2.182 31.870 29.700 -0.020 0.000 1.140 22 E HN 0.552 nan 8.360 nan 0.000 0.402 23 V N 3.428 123.375 119.914 0.054 0.000 2.604 23 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 23 V C 0.134 176.168 176.094 -0.100 0.000 1.043 23 V CA -0.577 61.761 62.300 0.063 0.000 0.888 23 V CB 1.467 33.409 31.823 0.199 0.000 0.995 23 V HN 0.924 nan 8.190 nan 0.000 0.429 24 T N -0.562 113.783 114.554 -0.348 0.000 2.831 24 T HA 0.415 4.765 4.350 -0.000 0.000 0.287 24 T C 0.763 174.883 174.700 -0.967 0.000 1.070 24 T CA -0.193 61.393 62.100 -0.857 0.000 1.010 24 T CB 1.966 70.567 68.868 -0.445 0.000 1.264 24 T HN 0.656 nan 8.240 nan 0.000 0.532 25 E N 0.604 120.196 120.200 -1.014 0.000 2.268 25 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 25 E C 1.327 177.848 176.600 -0.133 0.000 0.995 25 E CA 0.973 57.169 56.400 -0.340 0.000 0.836 25 E CB -0.345 29.274 29.700 -0.136 0.000 0.763 25 E HN 0.564 nan 8.360 nan 0.000 0.491 26 K N 1.214 121.509 120.400 -0.174 0.000 2.147 26 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 26 K C 1.664 178.247 176.600 -0.029 0.000 1.049 26 K CA 1.454 57.691 56.287 -0.082 0.000 0.936 26 K CB -0.116 32.332 32.500 -0.087 0.000 0.722 26 K HN 0.200 nan 8.250 nan 0.000 0.446 27 D N -0.774 119.608 120.400 -0.030 0.000 2.310 27 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 27 D C 1.519 177.899 176.300 0.133 0.000 0.965 27 D CA 1.597 55.631 54.000 0.056 0.000 0.879 27 D CB 0.140 40.987 40.800 0.079 0.000 0.921 27 D HN 0.432 nan 8.370 nan 0.000 0.510 28 T N -1.935 112.696 114.554 0.129 0.000 3.037 28 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 28 T C 0.777 175.550 174.700 0.122 0.000 1.073 28 T CA -0.236 61.983 62.100 0.199 0.000 1.091 28 T CB 0.085 69.126 68.868 0.288 0.000 0.935 28 T HN -0.019 nan 8.240 nan 0.000 0.488 29 E N 1.472 121.712 120.200 0.067 0.000 2.465 29 E HA 0.364 4.713 4.350 -0.000 0.000 0.260 29 E C 1.178 177.786 176.600 0.014 0.000 0.980 29 E CA 0.591 57.005 56.400 0.023 0.000 0.927 29 E CB 0.018 29.719 29.700 0.003 0.000 0.934 29 E HN 0.568 nan 8.360 nan 0.000 0.459 30 G N 3.153 111.941 108.800 -0.021 0.000 2.159 30 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 30 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 30 G C 0.183 175.076 174.900 -0.010 0.000 0.977 30 G CA 0.111 45.197 45.100 -0.025 0.000 0.652 30 G HN 0.464 nan 8.290 nan 0.000 0.531 31 R N -1.700 118.799 120.500 -0.002 0.000 2.867 31 R HA 0.519 4.859 4.340 -0.000 0.000 0.268 31 R C -0.992 175.324 176.300 0.026 0.000 1.014 31 R CA -0.917 55.220 56.100 0.062 0.000 0.946 31 R CB 1.073 31.449 30.300 0.127 0.000 1.208 31 R HN 0.100 nan 8.270 nan 0.000 0.477 32 W N 0.663 122.018 121.300 0.092 0.000 2.315 32 W HA 0.303 4.963 4.660 -0.000 0.000 0.316 32 W C -0.036 176.560 176.519 0.128 0.000 1.211 32 W CA 0.322 57.731 57.345 0.108 0.000 1.201 32 W CB 1.433 30.939 29.460 0.077 0.000 1.184 32 W HN 0.295 nan 8.180 nan 0.000 0.544 33 S N 1.507 117.434 115.700 0.377 0.000 2.536 33 S HA 0.661 5.131 4.470 -0.000 0.000 0.287 33 S C -1.204 173.584 174.600 0.313 0.000 1.101 33 S CA -0.888 57.502 58.200 0.317 0.000 0.950 33 S CB 1.809 65.246 63.200 0.395 0.000 1.056 33 S HN 0.130 nan 8.310 nan 0.000 0.481 34 V N 3.012 123.017 119.914 0.151 0.000 2.407 34 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 34 V C -1.340 174.788 176.094 0.057 0.000 1.018 34 V CA -0.518 61.889 62.300 0.177 0.000 0.842 34 V CB 0.676 32.562 31.823 0.104 0.000 0.996 34 V HN 0.821 nan 8.190 nan 0.000 0.426 35 F N 4.999 125.051 119.950 0.170 0.000 2.371 35 F HA 0.452 4.979 4.527 -0.000 0.000 0.363 35 F C -0.097 175.699 175.800 -0.007 0.000 1.122 35 F CA -0.416 57.554 58.000 -0.049 0.000 1.129 35 F CB 0.979 39.736 39.000 -0.405 0.000 1.173 35 F HN 0.425 nan 8.300 nan 0.000 0.489 36 F N 5.526 125.408 119.950 -0.113 0.000 2.293 36 F HA 0.455 4.982 4.527 -0.000 0.000 0.370 36 F C -0.876 174.929 175.800 0.007 0.000 1.090 36 F CA -1.012 56.982 58.000 -0.010 0.000 1.133 36 F CB -0.060 38.898 39.000 -0.070 0.000 1.360 36 F HN 0.166 nan 8.300 nan 0.000 0.489 37 F N 5.341 125.266 119.950 -0.042 0.000 2.384 37 F HA 0.409 4.936 4.527 -0.000 0.000 0.338 37 F C -0.315 175.526 175.800 0.069 0.000 1.103 37 F CA -0.462 57.558 58.000 0.034 0.000 1.157 37 F CB 0.665 39.657 39.000 -0.012 0.000 1.167 37 F HN 0.400 nan 8.300 nan 0.000 0.529 38 Y N 0.894 121.319 120.300 0.208 0.000 2.571 38 Y HA 0.529 5.079 4.550 -0.000 0.000 0.341 38 Y C -2.753 173.247 175.900 0.167 0.000 1.076 38 Y CA -2.788 55.411 58.100 0.165 0.000 1.029 38 Y CB 0.948 39.545 38.460 0.228 0.000 1.308 38 Y HN 0.217 nan 8.280 nan 0.000 0.461 39 P HA -0.013 nan 4.420 nan 0.000 0.212 39 P C -0.375 176.916 177.300 -0.015 0.000 1.178 39 P CA 2.713 65.850 63.100 0.061 0.000 0.915 39 P CB 0.147 31.915 31.700 0.114 0.000 0.788 40 A N -2.097 120.774 122.820 0.084 0.000 2.604 40 A HA 0.456 4.776 4.320 -0.000 0.000 0.295 40 A C -1.326 176.264 177.584 0.011 0.000 1.067 40 A CA -0.631 51.414 52.037 0.013 0.000 0.683 40 A CB 0.521 19.512 19.000 -0.016 0.000 1.281 40 A HN -0.147 nan 8.150 nan 0.000 0.407 41 D N -0.304 119.982 120.400 -0.191 0.000 2.371 41 D HA 0.498 5.138 4.640 -0.000 0.000 0.242 41 D C 0.357 176.020 176.300 -1.062 0.000 1.218 41 D CA 0.410 53.770 54.000 -1.066 0.000 0.945 41 D CB -0.162 40.069 40.800 -0.948 0.000 1.137 41 D HN 0.545 nan 8.370 nan 0.000 0.464 42 F N -2.352 116.496 119.950 -1.836 0.000 3.084 42 F HA -0.288 4.239 4.527 -0.000 0.000 0.286 42 F C 1.251 176.731 175.800 -0.534 0.000 0.855 42 F CA 0.657 58.156 58.000 -0.834 0.000 1.091 42 F CB -2.293 36.378 39.000 -0.549 0.000 1.177 42 F HN 0.268 nan 8.300 nan 0.000 0.542 43 T N -3.299 111.011 114.554 -0.407 0.000 2.946 43 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 43 T C 0.864 175.172 174.700 -0.654 0.000 1.143 43 T CA 0.156 61.843 62.100 -0.690 0.000 0.944 43 T CB 0.552 69.228 68.868 -0.320 0.000 1.800 43 T HN -0.049 nan 8.240 nan 0.000 0.590 44 F N -1.152 118.898 119.950 0.166 0.000 2.479 44 F HA 0.329 4.856 4.527 -0.000 0.000 0.280 44 F C 2.566 178.451 175.800 0.141 0.000 0.982 44 F CA -0.309 57.780 58.000 0.148 0.000 1.276 44 F CB -0.987 38.078 39.000 0.108 0.000 1.137 44 F HN 0.222 nan 8.300 nan 0.000 0.660 45 V N -0.207 119.901 119.914 0.322 0.000 2.323 45 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 45 V C 2.324 178.534 176.094 0.193 0.000 1.041 45 V CA 2.113 64.549 62.300 0.227 0.000 1.025 45 V CB -0.876 31.072 31.823 0.208 0.000 0.656 45 V HN 0.313 nan 8.190 nan 0.000 0.451 46 S N 0.337 116.165 115.700 0.212 0.000 2.372 46 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 46 S C -0.051 174.613 174.600 0.107 0.000 1.044 46 S CA 2.349 60.667 58.200 0.198 0.000 1.050 46 S CB -1.527 61.838 63.200 0.275 0.000 0.901 46 S HN 0.505 nan 8.310 nan 0.000 0.447 47 P HA -0.130 nan 4.420 nan 0.000 0.216 47 P C 1.990 179.249 177.300 -0.070 0.000 1.153 47 P CA 1.923 65.005 63.100 -0.030 0.000 0.858 47 P CB -0.496 31.245 31.700 0.069 0.000 0.789 48 T N -2.785 111.781 114.554 0.021 0.000 2.821 48 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 48 T C 1.693 176.399 174.700 0.010 0.000 1.046 48 T CA 1.173 63.282 62.100 0.015 0.000 1.139 48 T CB -0.942 67.960 68.868 0.058 0.000 0.871 48 T HN 0.198 nan 8.240 nan 0.000 0.454 49 E N 1.033 121.266 120.200 0.056 0.000 2.072 49 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 49 E C 2.264 178.796 176.600 -0.113 0.000 0.985 49 E CA 1.037 57.490 56.400 0.089 0.000 0.801 49 E CB -0.307 29.592 29.700 0.332 0.000 0.750 49 E HN 0.490 nan 8.360 nan 0.000 0.452 50 L N 0.262 121.396 121.223 -0.148 0.000 2.093 50 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 50 L C 2.579 179.338 176.870 -0.186 0.000 1.085 50 L CA 1.129 55.825 54.840 -0.241 0.000 0.755 50 L CB -0.595 41.280 42.059 -0.307 0.000 0.904 50 L HN 0.215 nan 8.230 nan 0.000 0.435 51 G N -0.403 108.290 108.800 -0.178 0.000 2.402 51 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 51 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 51 G C 1.240 176.091 174.900 -0.081 0.000 1.162 51 G CA 0.928 45.938 45.100 -0.149 0.000 0.777 51 G HN 0.321 nan 8.290 nan 0.000 0.539 52 D N 0.238 120.609 120.400 -0.049 0.000 2.123 52 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 52 D C 2.629 178.989 176.300 0.100 0.000 0.992 52 D CA 0.973 54.993 54.000 0.034 0.000 0.833 52 D CB -0.304 40.521 40.800 0.041 0.000 0.954 52 D HN 0.159 nan 8.370 nan 0.000 0.455 53 V N 0.729 120.605 119.914 -0.063 0.000 2.358 53 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 53 V C 2.603 178.744 176.094 0.078 0.000 1.047 53 V CA 1.728 63.972 62.300 -0.093 0.000 1.035 53 V CB -0.876 30.666 31.823 -0.469 0.000 0.658 53 V HN 0.320 nan 8.190 nan 0.000 0.452 54 A N -0.285 122.587 122.820 0.087 0.000 1.972 54 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 54 A C 1.934 179.548 177.584 0.050 0.000 1.169 54 A CA 1.915 54.002 52.037 0.083 0.000 0.635 54 A CB -0.548 18.396 19.000 -0.095 0.000 0.810 54 A HN 0.558 nan 8.150 nan 0.000 0.446 55 D N -0.880 119.512 120.400 -0.014 0.000 2.219 55 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 55 D C 1.062 177.228 176.300 -0.223 0.000 0.970 55 D CA 1.012 54.929 54.000 -0.138 0.000 0.851 55 D CB -0.292 40.372 40.800 -0.226 0.000 0.943 55 D HN 0.654 nan 8.370 nan 0.000 0.488 56 H N -1.397 117.687 119.070 0.024 0.000 2.549 56 H HA 0.012 4.568 4.556 -0.000 0.000 0.279 56 H C 1.136 176.504 175.328 0.067 0.000 1.018 56 H CA -0.221 55.839 56.048 0.021 0.000 1.175 56 H CB 0.365 30.123 29.762 -0.006 0.000 1.485 56 H HN 0.124 nan 8.280 nan 0.000 0.543 57 Y N 2.368 122.694 120.300 0.044 0.000 2.224 57 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 57 Y C 2.358 178.260 175.900 0.004 0.000 1.146 57 Y CA 1.446 59.563 58.100 0.027 0.000 1.182 57 Y CB 0.046 38.546 38.460 0.066 0.000 0.983 57 Y HN 0.166 nan 8.280 nan 0.000 0.524 58 E N -0.189 119.997 120.200 -0.024 0.000 2.058 58 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 58 E C 2.245 178.773 176.600 -0.120 0.000 0.997 58 E CA 1.540 57.876 56.400 -0.107 0.000 0.801 58 E CB -0.176 29.493 29.700 -0.052 0.000 0.746 58 E HN 0.599 nan 8.360 nan 0.000 0.450 59 E N 0.136 120.303 120.200 -0.054 0.000 2.051 59 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 59 E C 2.196 178.756 176.600 -0.067 0.000 0.991 59 E CA 0.820 57.199 56.400 -0.035 0.000 0.799 59 E CB -0.016 29.704 29.700 0.034 0.000 0.748 59 E HN 0.244 nan 8.360 nan 0.000 0.449 60 L N 0.759 121.939 121.223 -0.072 0.000 2.083 60 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 60 L C 2.766 179.531 176.870 -0.176 0.000 1.083 60 L CA 0.940 55.723 54.840 -0.095 0.000 0.752 60 L CB -0.327 41.712 42.059 -0.033 0.000 0.899 60 L HN 0.193 nan 8.230 nan 0.000 0.433 61 Q N 0.126 119.730 119.800 -0.327 0.000 2.079 61 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 61 Q C 2.198 178.099 176.000 -0.165 0.000 0.974 61 Q CA 1.212 56.819 55.803 -0.327 0.000 0.840 61 Q CB -0.147 28.301 28.738 -0.483 0.000 0.898 61 Q HN 0.480 nan 8.270 nan 0.000 0.430 62 K N 0.509 120.829 120.400 -0.134 0.000 2.147 62 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 62 K C 2.002 178.567 176.600 -0.058 0.000 1.049 62 K CA 0.673 56.913 56.287 -0.079 0.000 0.936 62 K CB -0.061 32.401 32.500 -0.064 0.000 0.722 62 K HN 0.235 nan 8.250 nan 0.000 0.446 63 L N 0.211 121.393 121.223 -0.069 0.000 2.610 63 L HA 0.018 4.358 4.340 -0.000 0.000 0.232 63 L C 0.861 177.708 176.870 -0.039 0.000 1.149 63 L CA 0.350 55.150 54.840 -0.067 0.000 0.872 63 L CB -0.368 41.633 42.059 -0.096 0.000 0.992 63 L HN 0.392 nan 8.230 nan 0.000 0.447 64 G N 0.692 109.480 108.800 -0.021 0.000 2.198 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 64 G C -0.089 174.874 174.900 0.105 0.000 1.042 64 G CA 0.106 45.232 45.100 0.042 0.000 0.791 64 G HN 0.138 nan 8.290 nan 0.000 0.502 65 V N 0.778 120.716 119.914 0.041 0.000 2.417 65 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 65 V C -0.181 175.931 176.094 0.030 0.000 1.024 65 V CA -1.092 61.266 62.300 0.096 0.000 0.861 65 V CB 1.801 33.661 31.823 0.061 0.000 0.985 65 V HN 0.280 nan 8.190 nan 0.000 0.436 66 D N 3.008 123.430 120.400 0.036 0.000 2.175 66 D HA 0.527 5.167 4.640 -0.000 0.000 0.248 66 D C -0.587 175.531 176.300 -0.303 0.000 1.047 66 D CA -0.121 53.810 54.000 -0.115 0.000 0.883 66 D CB 2.642 43.330 40.800 -0.188 0.000 1.180 66 D HN 0.241 nan 8.370 nan 0.000 0.438 67 V N 2.488 122.140 119.914 -0.438 0.000 2.555 67 V HA 0.314 4.434 4.120 -0.000 0.000 0.302 67 V C -1.088 174.478 176.094 -0.880 0.000 1.038 67 V CA -0.672 61.256 62.300 -0.620 0.000 0.887 67 V CB 1.209 32.596 31.823 -0.727 0.000 0.991 67 V HN 0.409 nan 8.190 nan 0.000 0.434 68 Y N 2.353 122.410 120.300 -0.406 0.000 2.363 68 Y HA 0.451 5.001 4.550 -0.000 0.000 0.325 68 Y C 0.634 176.403 175.900 -0.218 0.000 0.984 68 Y CA -0.689 57.223 58.100 -0.314 0.000 1.248 68 Y CB 1.811 39.958 38.460 -0.522 0.000 1.116 68 Y HN 0.654 nan 8.280 nan 0.000 0.470 69 S N 1.760 117.511 115.700 0.086 0.000 2.584 69 S HA 0.779 5.249 4.470 -0.000 0.000 0.273 69 S C -0.520 174.186 174.600 0.175 0.000 1.311 69 S CA -0.580 57.757 58.200 0.230 0.000 1.034 69 S CB 1.428 64.864 63.200 0.394 0.000 0.939 69 S HN 0.330 nan 8.310 nan 0.000 0.513 70 V N 2.029 121.986 119.914 0.073 0.000 2.686 70 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 70 V C -0.193 175.785 176.094 -0.194 0.000 1.065 70 V CA -0.503 61.731 62.300 -0.110 0.000 0.894 70 V CB 1.467 32.944 31.823 -0.578 0.000 1.004 70 V HN 1.229 nan 8.190 nan 0.000 0.424 71 S N 1.076 116.681 115.700 -0.160 0.000 2.607 71 S HA 0.481 4.950 4.470 -0.000 0.000 0.273 71 S C 0.492 175.079 174.600 -0.022 0.000 1.148 71 S CA 0.101 58.113 58.200 -0.313 0.000 0.833 71 S CB 1.949 64.681 63.200 -0.780 0.000 1.130 71 S HN 1.052 nan 8.310 nan 0.000 0.470 72 T N -1.374 113.166 114.554 -0.023 0.000 3.194 72 T HA 0.177 4.527 4.350 -0.000 0.000 0.251 72 T C 0.083 174.788 174.700 0.008 0.000 1.132 72 T CA 0.075 62.186 62.100 0.018 0.000 1.028 72 T CB -0.691 68.188 68.868 0.017 0.000 0.976 72 T HN 0.566 nan 8.240 nan 0.000 0.535 73 D N 2.853 123.254 120.400 0.003 0.000 2.398 73 D HA 0.242 4.882 4.640 -0.000 0.000 0.247 73 D C 0.935 177.156 176.300 -0.131 0.000 1.227 73 D CA 0.135 54.115 54.000 -0.033 0.000 0.980 73 D CB 1.272 42.072 40.800 -0.001 0.000 1.106 73 D HN 0.456 nan 8.370 nan 0.000 0.493 74 T N -2.154 112.308 114.554 -0.153 0.000 2.824 74 T HA 0.078 4.428 4.350 -0.000 0.000 0.277 74 T C 1.487 175.916 174.700 -0.452 0.000 0.975 74 T CA -0.407 61.584 62.100 -0.181 0.000 0.966 74 T CB 0.671 69.508 68.868 -0.051 0.000 1.054 74 T HN 0.454 nan 8.240 nan 0.000 0.533 75 H N -0.271 118.489 119.070 -0.518 0.000 2.495 75 H HA 0.044 4.600 4.556 -0.000 0.000 0.287 75 H C 1.639 176.799 175.328 -0.280 0.000 1.033 75 H CA 0.777 56.569 56.048 -0.426 0.000 1.307 75 H CB -0.832 28.645 29.762 -0.475 0.000 1.401 75 H HN 0.644 nan 8.280 nan 0.000 0.555 76 F N 2.034 121.616 119.950 -0.613 0.000 2.102 76 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 76 F C 2.760 178.535 175.800 -0.042 0.000 1.105 76 F CA 1.528 59.367 58.000 -0.269 0.000 1.239 76 F CB -0.523 38.296 39.000 -0.300 0.000 0.991 76 F HN 0.101 nan 8.300 nan 0.000 0.474 77 T N -1.496 113.130 114.554 0.121 0.000 2.746 77 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 77 T C 1.548 176.405 174.700 0.261 0.000 1.039 77 T CA 1.762 63.983 62.100 0.201 0.000 1.142 77 T CB -0.627 68.323 68.868 0.135 0.000 0.866 77 T HN 0.437 nan 8.240 nan 0.000 0.444 78 H N 0.458 119.637 119.070 0.181 0.000 2.321 78 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 78 H C 2.600 177.917 175.328 -0.019 0.000 1.087 78 H CA 1.046 57.219 56.048 0.208 0.000 1.319 78 H CB 0.084 30.027 29.762 0.302 0.000 1.379 78 H HN 0.151 nan 8.280 nan 0.000 0.501 79 K N 1.047 121.370 120.400 -0.128 0.000 2.032 79 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 79 K C 2.414 178.906 176.600 -0.181 0.000 1.048 79 K CA 1.106 56.965 56.287 -0.715 0.000 0.927 79 K CB -0.174 32.072 32.500 -0.424 0.000 0.712 79 K HN 0.246 nan 8.250 nan 0.000 0.441 80 A N 0.338 123.220 122.820 0.104 0.000 1.933 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 80 A C 1.841 179.647 177.584 0.370 0.000 1.175 80 A CA 1.256 53.440 52.037 0.246 0.000 0.628 80 A CB -0.853 18.353 19.000 0.343 0.000 0.814 80 A HN 0.636 nan 8.150 nan 0.000 0.444 81 W N 0.103 121.427 121.300 0.039 0.000 2.388 81 W HA -0.120 4.540 4.660 -0.000 0.000 0.294 81 W C 2.024 178.479 176.519 -0.106 0.000 1.212 81 W CA 1.381 58.583 57.345 -0.240 0.000 1.271 81 W CB -0.896 28.177 29.460 -0.646 0.000 1.126 81 W HN 0.655 nan 8.180 nan 0.000 0.535 82 H N -1.018 118.020 119.070 -0.053 0.000 2.518 82 H HA -0.064 4.492 4.556 -0.000 0.000 0.289 82 H C 1.976 177.262 175.328 -0.071 0.000 1.051 82 H CA 2.132 58.100 56.048 -0.133 0.000 1.280 82 H CB 0.185 29.915 29.762 -0.054 0.000 1.380 82 H HN -0.086 nan 8.280 nan 0.000 0.566 83 S N -1.511 114.235 115.700 0.077 0.000 2.475 83 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 83 S C 2.039 176.673 174.600 0.056 0.000 1.042 83 S CA 0.504 58.746 58.200 0.070 0.000 0.935 83 S CB 0.332 63.590 63.200 0.096 0.000 0.801 83 S HN 0.603 nan 8.310 nan 0.000 0.509 84 S N 0.582 116.355 115.700 0.122 0.000 2.503 84 S HA 0.197 4.667 4.470 -0.000 0.000 0.217 84 S C 0.765 175.424 174.600 0.098 0.000 0.999 84 S CA -0.224 58.069 58.200 0.155 0.000 0.914 84 S CB 0.064 63.447 63.200 0.306 0.000 0.782 84 S HN 0.219 nan 8.310 nan 0.000 0.520 85 S N 0.801 116.491 115.700 -0.017 0.000 2.437 85 S HA 0.388 4.858 4.470 -0.000 0.000 0.305 85 S C 0.697 175.161 174.600 -0.227 0.000 1.109 85 S CA -0.576 57.544 58.200 -0.133 0.000 1.099 85 S CB 1.126 64.108 63.200 -0.363 0.000 1.004 85 S HN 0.175 nan 8.310 nan 0.000 0.475 86 E N 2.638 122.746 120.200 -0.154 0.000 2.204 86 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 86 E C 2.003 178.471 176.600 -0.221 0.000 0.989 86 E CA 1.605 57.907 56.400 -0.163 0.000 0.824 86 E CB -0.261 29.382 29.700 -0.096 0.000 0.756 86 E HN 0.878 nan 8.360 nan 0.000 0.477 87 T N -0.888 113.518 114.554 -0.247 0.000 3.009 87 T HA -0.006 4.344 4.350 -0.000 0.000 0.258 87 T C 1.788 176.242 174.700 -0.409 0.000 1.063 87 T CA 0.225 62.163 62.100 -0.272 0.000 1.139 87 T CB 0.057 68.797 68.868 -0.214 0.000 0.890 87 T HN -0.057 nan 8.240 nan 0.000 0.471 88 I N 2.178 122.401 120.570 -0.578 0.000 2.546 88 I HA 0.144 4.314 4.170 -0.000 0.000 0.255 88 I C 2.999 178.690 176.117 -0.711 0.000 1.163 88 I CA 0.888 61.739 61.300 -0.747 0.000 1.457 88 I CB -1.705 35.584 38.000 -1.186 0.000 1.092 88 I HN 0.404 nan 8.210 nan 0.000 0.434 89 A N 1.747 124.145 122.820 -0.703 0.000 2.070 89 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 89 A C 2.090 179.334 177.584 -0.566 0.000 1.159 89 A CA 1.332 52.827 52.037 -0.902 0.000 0.656 89 A CB -0.596 18.119 19.000 -0.475 0.000 0.800 89 A HN 0.617 nan 8.150 nan 0.000 0.453 90 K N -0.379 119.792 120.400 -0.382 0.000 2.417 90 K HA 0.273 4.593 4.320 -0.000 0.000 0.196 90 K C -0.187 176.262 176.600 -0.250 0.000 1.023 90 K CA -0.156 55.988 56.287 -0.238 0.000 1.122 90 K CB -0.157 32.228 32.500 -0.190 0.000 0.850 90 K HN 0.397 nan 8.250 nan 0.000 0.521 91 I N 2.734 123.106 120.570 -0.329 0.000 2.436 91 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 91 I C 0.604 176.459 176.117 -0.436 0.000 1.083 91 I CA -0.066 60.892 61.300 -0.570 0.000 1.372 91 I CB 0.955 38.506 38.000 -0.748 0.000 1.408 91 I HN 0.162 nan 8.210 nan 0.000 0.516 92 K N 5.732 125.820 120.400 -0.520 0.000 2.358 92 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 92 K C -0.409 175.944 176.600 -0.412 0.000 1.030 92 K CA -0.091 56.006 56.287 -0.317 0.000 1.097 92 K CB 0.351 32.814 32.500 -0.061 0.000 0.862 92 K HN 0.532 nan 8.250 nan 0.000 0.534 93 Y N -0.743 119.200 120.300 -0.595 0.000 2.480 93 Y HA 0.654 5.204 4.550 -0.000 0.000 0.323 93 Y C 0.115 175.823 175.900 -0.320 0.000 1.267 93 Y CA -2.255 55.483 58.100 -0.603 0.000 1.336 93 Y CB 0.246 38.145 38.460 -0.935 0.000 1.361 93 Y HN -0.187 nan 8.280 nan 0.000 0.518 94 A N 2.427 125.274 122.820 0.045 0.000 2.450 94 A HA 0.441 4.761 4.320 -0.000 0.000 0.255 94 A C -0.425 177.295 177.584 0.228 0.000 1.096 94 A CA -0.464 51.635 52.037 0.103 0.000 0.778 94 A CB -0.543 18.570 19.000 0.190 0.000 1.031 94 A HN 0.789 nan 8.150 nan 0.000 0.494 95 M N 3.861 123.588 119.600 0.212 0.000 2.036 95 M HA 0.329 4.809 4.480 -0.000 0.000 0.337 95 M C -0.776 175.741 176.300 0.362 0.000 1.012 95 M CA 0.205 55.636 55.300 0.218 0.000 0.962 95 M CB 0.736 33.410 32.600 0.124 0.000 1.423 95 M HN 0.535 nan 8.290 nan 0.000 0.405 96 I N 2.131 122.892 120.570 0.319 0.000 2.441 96 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 96 I C 0.926 177.328 176.117 0.475 0.000 1.049 96 I CA -0.202 61.299 61.300 0.335 0.000 1.381 96 I CB 1.194 39.322 38.000 0.213 0.000 1.409 96 I HN 0.682 nan 8.210 nan 0.000 0.523 97 G N 3.155 112.154 108.800 0.331 0.000 2.348 97 G HA2 0.336 4.296 3.960 -0.000 0.000 0.312 97 G HA3 0.336 4.296 3.960 -0.000 0.000 0.312 97 G C -0.755 174.215 174.900 0.116 0.000 1.126 97 G CA -0.117 45.081 45.100 0.164 0.000 0.865 97 G HN 0.674 nan 8.290 nan 0.000 0.474 98 D N 2.046 122.503 120.400 0.096 0.000 2.861 98 D HA 0.273 4.913 4.640 -0.000 0.000 0.357 98 D C -0.995 175.342 176.300 0.062 0.000 1.250 98 D CA -1.454 52.599 54.000 0.088 0.000 0.802 98 D CB 1.229 42.100 40.800 0.118 0.000 1.141 98 D HN 0.175 nan 8.370 nan 0.000 0.489 99 P HA -0.170 nan 4.420 nan 0.000 0.219 99 P C 1.256 178.577 177.300 0.036 0.000 1.146 99 P CA 1.241 64.363 63.100 0.036 0.000 0.808 99 P CB -0.034 31.689 31.700 0.039 0.000 0.779 100 T N -5.204 109.375 114.554 0.041 0.000 3.088 100 T HA 0.257 4.607 4.350 -0.000 0.000 0.259 100 T C 1.649 176.369 174.700 0.033 0.000 1.122 100 T CA 0.762 62.883 62.100 0.034 0.000 1.095 100 T CB -1.143 67.746 68.868 0.034 0.000 0.930 100 T HN 0.247 nan 8.240 nan 0.000 0.508 101 G N 0.835 109.662 108.800 0.044 0.000 2.168 101 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 101 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 101 G C 1.180 176.104 174.900 0.041 0.000 0.977 101 G CA 0.429 45.556 45.100 0.044 0.000 0.659 101 G HN 1.072 nan 8.290 nan 0.000 0.533 102 A N -0.067 122.780 122.820 0.046 0.000 1.858 102 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 102 A C 2.411 180.020 177.584 0.041 0.000 1.190 102 A CA 1.915 53.973 52.037 0.036 0.000 0.617 102 A CB -0.406 18.621 19.000 0.045 0.000 0.827 102 A HN 0.954 nan 8.150 nan 0.000 0.443 103 L N -0.538 120.735 121.223 0.082 0.000 2.012 103 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 103 L C 2.714 179.702 176.870 0.197 0.000 1.073 103 L CA 2.232 57.131 54.840 0.098 0.000 0.748 103 L CB -0.635 41.473 42.059 0.081 0.000 0.891 103 L HN 0.428 nan 8.230 nan 0.000 0.431 104 T N -0.657 114.015 114.554 0.197 0.000 2.720 104 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 104 T C 1.893 176.541 174.700 -0.087 0.000 1.037 104 T CA 1.305 63.435 62.100 0.049 0.000 1.144 104 T CB -0.176 68.726 68.868 0.057 0.000 0.864 104 T HN 0.357 nan 8.240 nan 0.000 0.444 105 R N 0.788 121.263 120.500 -0.041 0.000 2.148 105 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 105 R C 2.283 178.515 176.300 -0.113 0.000 1.088 105 R CA 0.696 56.753 56.100 -0.071 0.000 0.985 105 R CB -0.193 30.080 30.300 -0.045 0.000 0.880 105 R HN 0.297 nan 8.270 nan 0.000 0.451 106 N N 0.606 119.228 118.700 -0.131 0.000 2.104 106 N HA -0.140 4.599 4.740 -0.000 0.000 0.190 106 N C 0.889 176.136 175.510 -0.438 0.000 1.024 106 N CA 1.310 54.195 53.050 -0.274 0.000 0.853 106 N CB -0.204 38.082 38.487 -0.335 0.000 1.008 106 N HN 0.115 nan 8.380 nan 0.000 0.424 107 F N 0.743 120.446 119.950 -0.411 0.000 2.693 107 F HA 0.069 4.596 4.527 -0.000 0.000 0.303 107 F C 0.430 175.991 175.800 -0.398 0.000 1.143 107 F CA -0.353 57.277 58.000 -0.616 0.000 1.389 107 F CB -0.563 37.794 39.000 -1.071 0.000 1.060 107 F HN -0.041 nan 8.300 nan 0.000 0.535 108 D N 1.548 121.865 120.400 -0.138 0.000 2.704 108 D HA -0.332 4.308 4.640 -0.000 0.000 0.232 108 D C 0.431 176.694 176.300 -0.062 0.000 1.183 108 D CA 0.819 54.772 54.000 -0.078 0.000 0.647 108 D CB -1.209 39.569 40.800 -0.038 0.000 1.013 108 D HN 0.516 nan 8.370 nan 0.000 0.415 109 N N -0.185 118.428 118.700 -0.145 0.000 2.365 109 N HA 0.094 4.834 4.740 -0.000 0.000 0.257 109 N C -0.341 175.078 175.510 -0.152 0.000 1.287 109 N CA -0.599 52.345 53.050 -0.177 0.000 0.882 109 N CB 0.131 38.369 38.487 -0.416 0.000 1.250 109 N HN 0.188 nan 8.380 nan 0.000 0.507 110 M N 1.778 121.321 119.600 -0.095 0.000 2.209 110 M HA 0.302 4.782 4.480 -0.000 0.000 0.355 110 M C -0.574 175.707 176.300 -0.031 0.000 1.171 110 M CA -0.220 55.046 55.300 -0.056 0.000 1.069 110 M CB 0.646 33.222 32.600 -0.040 0.000 1.622 110 M HN -0.081 nan 8.290 nan 0.000 0.459 111 R N 4.105 124.594 120.500 -0.018 0.000 2.308 111 R HA 0.141 4.481 4.340 -0.000 0.000 0.325 111 R C 0.431 176.729 176.300 -0.004 0.000 1.161 111 R CA -0.500 55.596 56.100 -0.006 0.000 1.022 111 R CB 0.193 30.496 30.300 0.004 0.000 1.091 111 R HN 0.678 nan 8.270 nan 0.000 0.497 112 E N 2.040 122.237 120.200 -0.006 0.000 2.160 112 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 112 E C 0.999 177.599 176.600 0.001 0.000 0.991 112 E CA 1.483 57.881 56.400 -0.004 0.000 0.810 112 E CB 0.093 29.790 29.700 -0.006 0.000 0.742 112 E HN 0.654 nan 8.360 nan 0.000 0.466 113 D N -0.117 120.284 120.400 0.003 0.000 2.371 113 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 113 D C 1.146 177.451 176.300 0.009 0.000 0.986 113 D CA 0.639 54.642 54.000 0.006 0.000 0.899 113 D CB -0.146 40.658 40.800 0.007 0.000 0.902 113 D HN 0.244 nan 8.370 nan 0.000 0.530 114 E N -1.120 119.086 120.200 0.010 0.000 2.508 114 E HA 0.238 4.588 4.350 -0.000 0.000 0.217 114 E C 1.083 177.689 176.600 0.011 0.000 0.896 114 E CA 0.251 56.658 56.400 0.013 0.000 1.118 114 E CB 0.820 30.531 29.700 0.019 0.000 1.133 114 E HN 0.268 nan 8.360 nan 0.000 0.526 115 G N 2.060 110.865 108.800 0.008 0.000 2.160 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 115 G C 0.036 174.941 174.900 0.008 0.000 1.008 115 G CA 0.532 45.636 45.100 0.007 0.000 0.724 115 G HN 0.131 nan 8.290 nan 0.000 0.514 116 L N -0.434 120.794 121.223 0.009 0.000 2.341 116 L HA 0.826 5.166 4.340 -0.000 0.000 0.267 116 L C 0.762 177.637 176.870 0.009 0.000 1.009 116 L CA -0.853 53.992 54.840 0.009 0.000 0.819 116 L CB 1.976 44.044 42.059 0.016 0.000 1.323 116 L HN 0.234 nan 8.230 nan 0.000 0.425 117 A N 0.977 123.807 122.820 0.016 0.000 2.371 117 A HA 0.311 4.631 4.320 -0.000 0.000 0.257 117 A C -0.340 177.259 177.584 0.025 0.000 1.089 117 A CA -0.467 51.581 52.037 0.019 0.000 0.794 117 A CB 0.188 19.264 19.000 0.126 0.000 1.029 117 A HN 0.721 nan 8.150 nan 0.000 0.488 118 D N 0.086 120.481 120.400 -0.009 0.000 2.377 118 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 118 D C 0.065 176.384 176.300 0.032 0.000 1.196 118 D CA 0.059 54.063 54.000 0.007 0.000 0.962 118 D CB 0.547 41.336 40.800 -0.019 0.000 1.127 118 D HN 0.457 nan 8.370 nan 0.000 0.471 119 R N 0.291 120.806 120.500 0.024 0.000 2.441 119 R HA 0.401 4.741 4.340 -0.000 0.000 0.300 119 R C -0.794 175.460 176.300 -0.077 0.000 1.284 119 R CA -0.127 55.972 56.100 -0.001 0.000 1.069 119 R CB -0.055 30.255 30.300 0.017 0.000 1.087 119 R HN 0.324 nan 8.270 nan 0.000 0.519 120 A N 2.109 124.881 122.820 -0.080 0.000 2.498 120 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 120 A C -0.826 176.664 177.584 -0.156 0.000 1.075 120 A CA -0.618 51.331 52.037 -0.148 0.000 0.714 120 A CB 2.132 21.076 19.000 -0.094 0.000 1.299 120 A HN 0.443 nan 8.150 nan 0.000 0.407 121 T N 1.188 115.553 114.554 -0.316 0.000 2.886 121 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 121 T C -1.386 173.144 174.700 -0.284 0.000 1.012 121 T CA 0.026 62.033 62.100 -0.156 0.000 0.982 121 T CB 0.542 69.355 68.868 -0.092 0.000 1.018 121 T HN 0.353 nan 8.240 nan 0.000 0.451 122 F N 1.343 121.385 119.950 0.154 0.000 2.518 122 F HA 0.567 5.094 4.527 -0.000 0.000 0.323 122 F C -0.217 175.755 175.800 0.286 0.000 1.129 122 F CA -1.069 57.056 58.000 0.208 0.000 0.920 122 F CB 1.699 40.822 39.000 0.204 0.000 1.160 122 F HN 0.192 nan 8.300 nan 0.000 0.440 123 V N 4.687 124.849 119.914 0.414 0.000 2.370 123 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 123 V C -0.424 175.939 176.094 0.449 0.000 1.029 123 V CA -0.666 61.879 62.300 0.409 0.000 0.870 123 V CB 1.420 33.442 31.823 0.332 0.000 0.984 123 V HN 0.519 nan 8.190 nan 0.000 0.451 124 V N 4.706 124.895 119.914 0.458 0.000 2.555 124 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 124 V C -0.151 175.993 176.094 0.083 0.000 1.038 124 V CA -0.901 61.589 62.300 0.317 0.000 0.887 124 V CB 2.020 34.081 31.823 0.396 0.000 0.991 124 V HN 1.012 nan 8.190 nan 0.000 0.434 125 D N 5.163 125.406 120.400 -0.263 0.000 2.447 125 D HA 0.277 4.917 4.640 -0.000 0.000 0.265 125 D C -2.073 173.809 176.300 -0.697 0.000 1.250 125 D CA -1.988 51.364 54.000 -1.080 0.000 1.046 125 D CB 0.268 40.475 40.800 -0.988 0.000 1.095 125 D HN 0.203 nan 8.370 nan 0.000 0.555 126 P HA -0.079 nan 4.420 nan 0.000 0.220 126 P C 0.666 177.842 177.300 -0.207 0.000 1.148 126 P CA 1.316 64.184 63.100 -0.387 0.000 0.803 126 P CB 0.108 31.610 31.700 -0.331 0.000 0.782 127 Q N -1.476 118.198 119.800 -0.211 0.000 2.365 127 Q HA 0.290 4.630 4.340 -0.000 0.000 0.203 127 Q C 1.336 177.289 176.000 -0.079 0.000 0.929 127 Q CA 0.729 56.463 55.803 -0.116 0.000 0.948 127 Q CB -0.820 27.858 28.738 -0.100 0.000 1.043 127 Q HN 0.166 nan 8.270 nan 0.000 0.505 128 G N -0.078 108.677 108.800 -0.076 0.000 2.143 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 128 G C -0.084 174.815 174.900 -0.001 0.000 0.981 128 G CA -0.166 44.930 45.100 -0.008 0.000 0.665 128 G HN 0.244 nan 8.290 nan 0.000 0.528 129 I N 1.185 121.739 120.570 -0.027 0.000 2.365 129 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 129 I C 1.161 177.324 176.117 0.077 0.000 1.004 129 I CA -1.648 59.658 61.300 0.010 0.000 1.311 129 I CB 1.127 39.123 38.000 -0.007 0.000 1.401 129 I HN 0.017 nan 8.210 nan 0.000 0.491 130 I N 6.268 126.913 120.570 0.125 0.000 2.436 130 I HA 0.013 4.183 4.170 -0.000 0.000 0.289 130 I C 1.197 177.433 176.117 0.199 0.000 1.083 130 I CA 0.038 61.474 61.300 0.226 0.000 1.372 130 I CB 0.576 38.743 38.000 0.279 0.000 1.408 130 I HN 0.535 nan 8.210 nan 0.000 0.516 131 Q N 5.151 125.092 119.800 0.236 0.000 2.350 131 Q HA 0.383 4.723 4.340 -0.000 0.000 0.225 131 Q C 0.079 176.190 176.000 0.185 0.000 0.878 131 Q CA 0.177 56.108 55.803 0.212 0.000 0.935 131 Q CB 1.281 30.190 28.738 0.286 0.000 1.099 131 Q HN 0.758 nan 8.270 nan 0.000 0.527 132 A N 0.586 123.524 122.820 0.197 0.000 2.547 132 A HA 0.747 5.066 4.320 -0.000 0.000 0.297 132 A C -1.235 176.393 177.584 0.074 0.000 1.056 132 A CA -0.539 51.573 52.037 0.125 0.000 0.688 132 A CB 1.291 20.362 19.000 0.118 0.000 1.282 132 A HN 0.111 nan 8.150 nan 0.000 0.400 133 I N 0.855 121.409 120.570 -0.026 0.000 2.619 133 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 133 I C -0.487 175.506 176.117 -0.206 0.000 1.100 133 I CA -0.320 60.845 61.300 -0.225 0.000 1.043 133 I CB 2.433 40.301 38.000 -0.219 0.000 1.239 133 I HN 0.828 nan 8.210 nan 0.000 0.420 134 E N 5.436 125.457 120.200 -0.298 0.000 2.275 134 E HA 0.695 5.045 4.350 -0.000 0.000 0.270 134 E C -2.026 174.438 176.600 -0.227 0.000 0.882 134 E CA -0.570 55.719 56.400 -0.186 0.000 0.758 134 E CB 2.606 32.241 29.700 -0.110 0.000 1.195 134 E HN 0.377 nan 8.360 nan 0.000 0.419 135 V N 3.071 122.898 119.914 -0.146 0.000 2.668 135 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 135 V C -0.250 175.807 176.094 -0.061 0.000 1.071 135 V CA -0.661 61.569 62.300 -0.117 0.000 0.894 135 V CB 1.725 33.486 31.823 -0.102 0.000 1.008 135 V HN 0.865 nan 8.190 nan 0.000 0.425 136 T N 1.191 115.720 114.554 -0.042 0.000 2.916 136 T HA 0.887 5.237 4.350 -0.000 0.000 0.292 136 T C 0.048 174.751 174.700 0.005 0.000 1.064 136 T CA -0.266 61.827 62.100 -0.011 0.000 1.011 136 T CB 2.022 70.892 68.868 0.003 0.000 1.152 136 T HN 1.187 nan 8.240 nan 0.000 0.510 137 A N 0.901 123.730 122.820 0.016 0.000 2.386 137 A HA 0.387 4.707 4.320 -0.000 0.000 0.246 137 A C 1.570 179.180 177.584 0.043 0.000 1.089 137 A CA 0.273 52.326 52.037 0.026 0.000 0.790 137 A CB -0.411 18.604 19.000 0.025 0.000 1.042 137 A HN 1.158 nan 8.150 nan 0.000 0.497 138 E N 0.881 121.112 120.200 0.052 0.000 2.108 138 E HA -0.191 4.159 4.350 -0.000 0.000 0.203 138 E C 1.596 178.251 176.600 0.092 0.000 1.022 138 E CA 2.539 58.984 56.400 0.076 0.000 0.823 138 E CB -0.598 29.146 29.700 0.074 0.000 0.744 138 E HN 0.737 nan 8.360 nan 0.000 0.456 139 G N -0.533 108.312 108.800 0.076 0.000 3.088 139 G HA2 0.199 4.159 3.960 -0.000 0.000 0.212 139 G HA3 0.199 4.159 3.960 -0.000 0.000 0.212 139 G C 0.261 175.205 174.900 0.073 0.000 1.173 139 G CA -0.235 44.913 45.100 0.079 0.000 0.779 139 G HN 0.203 nan 8.290 nan 0.000 0.540 140 I N 1.455 122.066 120.570 0.068 0.000 2.362 140 I HA 0.387 4.556 4.170 -0.000 0.000 0.289 140 I C 0.755 176.917 176.117 0.075 0.000 0.994 140 I CA -0.874 60.463 61.300 0.061 0.000 1.158 140 I CB 1.885 39.911 38.000 0.043 0.000 1.315 140 I HN 0.012 nan 8.210 nan 0.000 0.451 141 G N 5.702 114.551 108.800 0.082 0.000 2.415 141 G HA2 0.464 4.424 3.960 -0.000 0.000 0.269 141 G HA3 0.464 4.424 3.960 -0.000 0.000 0.269 141 G C -0.138 174.819 174.900 0.094 0.000 1.209 141 G CA -0.487 44.674 45.100 0.102 0.000 0.835 141 G HN 0.554 nan 8.290 nan 0.000 0.534 142 R N 0.200 120.777 120.500 0.128 0.000 2.583 142 R HA 0.285 4.625 4.340 -0.000 0.000 0.268 142 R C -0.759 175.610 176.300 0.115 0.000 1.101 142 R CA -0.483 55.692 56.100 0.124 0.000 1.180 142 R CB 0.812 31.221 30.300 0.182 0.000 1.128 142 R HN 0.445 nan 8.270 nan 0.000 0.568 143 D N -0.093 120.356 120.400 0.082 0.000 2.481 143 D HA 0.229 4.869 4.640 -0.000 0.000 0.246 143 D C 0.197 176.500 176.300 0.004 0.000 1.109 143 D CA -0.272 53.755 54.000 0.044 0.000 0.845 143 D CB 1.903 42.718 40.800 0.025 0.000 1.160 143 D HN 0.564 nan 8.370 nan 0.000 0.534 144 A N 2.773 125.565 122.820 -0.047 0.000 1.972 144 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 144 A C 2.067 179.438 177.584 -0.356 0.000 1.169 144 A CA 1.967 53.886 52.037 -0.197 0.000 0.635 144 A CB -0.381 18.467 19.000 -0.253 0.000 0.810 144 A HN 0.607 nan 8.150 nan 0.000 0.446 145 S N 0.306 115.819 115.700 -0.312 0.000 2.382 145 S HA -0.239 4.231 4.470 -0.000 0.000 0.228 145 S C 1.668 176.193 174.600 -0.125 0.000 1.027 145 S CA 1.668 59.725 58.200 -0.239 0.000 0.991 145 S CB -0.541 62.609 63.200 -0.084 0.000 0.823 145 S HN 0.596 nan 8.310 nan 0.000 0.469 146 D N 1.388 121.744 120.400 -0.073 0.000 2.117 146 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 146 D C 1.883 178.169 176.300 -0.023 0.000 0.982 146 D CA 1.091 55.073 54.000 -0.030 0.000 0.828 146 D CB -0.484 40.312 40.800 -0.006 0.000 0.967 146 D HN 0.365 nan 8.370 nan 0.000 0.464 147 L N 0.227 121.431 121.223 -0.031 0.000 2.012 147 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 147 L C 2.215 179.069 176.870 -0.026 0.000 1.073 147 L CA 1.557 56.394 54.840 -0.005 0.000 0.748 147 L CB -0.748 41.319 42.059 0.013 0.000 0.891 147 L HN 0.179 nan 8.230 nan 0.000 0.431 148 L N -0.625 120.550 121.223 -0.081 0.000 2.042 148 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 148 L C 2.876 179.727 176.870 -0.032 0.000 1.076 148 L CA 1.686 56.482 54.840 -0.073 0.000 0.749 148 L CB -0.513 41.477 42.059 -0.114 0.000 0.893 148 L HN 0.348 nan 8.230 nan 0.000 0.432 149 R N 0.202 120.691 120.500 -0.020 0.000 2.083 149 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 149 R C 2.338 178.678 176.300 0.067 0.000 1.137 149 R CA 1.429 57.543 56.100 0.024 0.000 0.951 149 R CB -0.005 30.305 30.300 0.017 0.000 0.851 149 R HN 0.251 nan 8.270 nan 0.000 0.434 150 K N 0.375 120.803 120.400 0.046 0.000 2.057 150 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 150 K C 2.180 178.800 176.600 0.033 0.000 1.049 150 K CA 1.338 57.660 56.287 0.058 0.000 0.931 150 K CB -0.297 32.236 32.500 0.055 0.000 0.714 150 K HN 0.324 nan 8.250 nan 0.000 0.440 151 I N 1.409 121.975 120.570 -0.007 0.000 2.179 151 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 151 I C 2.296 178.305 176.117 -0.179 0.000 1.088 151 I CA 1.458 62.691 61.300 -0.112 0.000 1.357 151 I CB -0.201 37.732 38.000 -0.111 0.000 1.051 151 I HN 0.153 nan 8.210 nan 0.000 0.409 152 K N 0.721 121.096 120.400 -0.042 0.000 2.097 152 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 152 K C 2.239 178.945 176.600 0.176 0.000 1.049 152 K CA 1.394 57.718 56.287 0.061 0.000 0.933 152 K CB -0.231 32.355 32.500 0.143 0.000 0.717 152 K HN 0.318 nan 8.250 nan 0.000 0.442 153 A N 1.519 124.447 122.820 0.180 0.000 1.873 153 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 153 A C 2.386 179.950 177.584 -0.034 0.000 1.186 153 A CA 1.730 53.788 52.037 0.035 0.000 0.616 153 A CB -0.706 18.348 19.000 0.090 0.000 0.823 153 A HN 0.312 nan 8.150 nan 0.000 0.442 154 A N -0.732 122.078 122.820 -0.017 0.000 1.933 154 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 154 A C 2.118 179.687 177.584 -0.025 0.000 1.175 154 A CA 1.670 53.725 52.037 0.030 0.000 0.628 154 A CB -0.552 18.503 19.000 0.091 0.000 0.814 154 A HN 0.657 nan 8.150 nan 0.000 0.444 155 Q N -2.353 117.277 119.800 -0.285 0.000 2.167 155 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 155 Q C 1.937 177.914 176.000 -0.038 0.000 0.970 155 Q CA 1.514 57.147 55.803 -0.284 0.000 0.855 155 Q CB -0.240 28.217 28.738 -0.469 0.000 0.911 155 Q HN 0.850 nan 8.270 nan 0.000 0.438 156 Y N 1.019 121.255 120.300 -0.106 0.000 2.133 156 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 156 Y C 2.235 178.104 175.900 -0.051 0.000 1.134 156 Y CA 1.566 59.630 58.100 -0.059 0.000 1.133 156 Y CB -0.174 38.123 38.460 -0.272 0.000 0.987 156 Y HN 0.003 nan 8.280 nan 0.000 0.502 157 V N -1.088 118.842 119.914 0.027 0.000 2.594 157 V HA -0.152 3.968 4.120 -0.000 0.000 0.253 157 V C 2.231 178.309 176.094 -0.027 0.000 1.069 157 V CA 1.517 63.816 62.300 -0.003 0.000 1.082 157 V CB -1.805 30.032 31.823 0.024 0.000 0.680 157 V HN 0.424 nan 8.190 nan 0.000 0.469 158 A N 0.975 123.805 122.820 0.018 0.000 1.855 158 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 158 A C 2.396 179.931 177.584 -0.081 0.000 1.191 158 A CA 2.085 54.159 52.037 0.062 0.000 0.613 158 A CB -1.027 18.145 19.000 0.287 0.000 0.829 158 A HN 0.978 nan 8.150 nan 0.000 0.442 159 A N -1.807 120.863 122.820 -0.251 0.000 2.169 159 A HA 0.105 4.425 4.320 -0.000 0.000 0.212 159 A C 0.689 177.810 177.584 -0.771 0.000 1.153 159 A CA 0.395 52.136 52.037 -0.494 0.000 0.756 159 A CB -0.246 18.385 19.000 -0.616 0.000 0.813 159 A HN 0.557 nan 8.150 nan 0.000 0.471 160 H N -0.354 118.554 119.070 -0.269 0.000 2.380 160 H HA 0.284 4.840 4.556 -0.000 0.000 0.231 160 H C -2.973 172.265 175.328 -0.150 0.000 1.415 160 H CA -2.437 53.450 56.048 -0.269 0.000 1.433 160 H CB -0.164 29.284 29.762 -0.522 0.000 1.544 160 H HN 0.184 nan 8.280 nan 0.000 0.503 161 P HA 0.023 nan 4.420 nan 0.000 0.267 161 P C 1.250 178.560 177.300 0.016 0.000 1.201 161 P CA 1.417 64.516 63.100 -0.001 0.000 0.775 161 P CB 0.734 32.430 31.700 -0.006 0.000 0.854 162 G N 0.613 109.423 108.800 0.015 0.000 2.234 162 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 162 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 162 G C -0.004 174.911 174.900 0.024 0.000 0.987 162 G CA -0.094 45.017 45.100 0.018 0.000 0.625 162 G HN 0.577 nan 8.290 nan 0.000 0.532 163 E N -0.023 120.197 120.200 0.033 0.000 2.183 163 E HA 0.572 4.922 4.350 -0.000 0.000 0.271 163 E C 0.005 176.629 176.600 0.040 0.000 0.919 163 E CA -0.391 56.040 56.400 0.051 0.000 0.781 163 E CB 2.610 32.368 29.700 0.096 0.000 1.140 163 E HN 0.731 nan 8.360 nan 0.000 0.402 164 V N -0.919 119.002 119.914 0.012 0.000 2.914 164 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 164 V C -0.442 175.575 176.094 -0.128 0.000 1.084 164 V CA -1.035 61.245 62.300 -0.034 0.000 0.963 164 V CB 1.514 33.326 31.823 -0.017 0.000 1.025 164 V HN 0.752 nan 8.190 nan 0.000 0.432 165 C N 5.689 124.850 119.300 -0.230 0.000 2.325 165 C HA 0.630 5.090 4.460 -0.000 0.000 0.347 165 C C -1.237 173.691 174.990 -0.104 0.000 1.263 165 C CA -0.476 58.295 59.018 -0.411 0.000 1.806 165 C CB -0.016 27.320 27.740 -0.673 0.000 2.405 165 C HN 0.921 nan 8.230 nan 0.000 0.537 166 P HA 0.300 nan 4.420 nan 0.000 0.277 166 P C -0.393 176.977 177.300 0.115 0.000 1.276 166 P CA -0.133 63.008 63.100 0.068 0.000 0.788 166 P CB 0.603 32.354 31.700 0.084 0.000 1.114 167 A N 0.455 123.324 122.820 0.083 0.000 2.531 167 A HA 0.054 4.374 4.320 -0.000 0.000 0.236 167 A C 0.739 178.378 177.584 0.093 0.000 1.062 167 A CA 0.510 52.593 52.037 0.078 0.000 0.760 167 A CB -0.891 18.138 19.000 0.049 0.000 0.995 167 A HN 0.627 nan 8.150 nan 0.000 0.501 168 K N -0.704 119.747 120.400 0.085 0.000 3.472 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.315 168 K C -0.288 176.349 176.600 0.061 0.000 1.320 168 K CA 1.270 57.589 56.287 0.054 0.000 0.962 168 K CB -1.997 30.514 32.500 0.019 0.000 1.251 168 K HN 0.761 nan 8.250 nan 0.000 0.443 169 W N 2.669 123.940 121.300 -0.048 0.000 2.257 169 W HA 0.079 4.739 4.660 -0.000 0.000 0.337 169 W C 0.258 176.728 176.519 -0.082 0.000 1.321 169 W CA 0.836 58.135 57.345 -0.077 0.000 1.267 169 W CB 0.488 29.891 29.460 -0.094 0.000 1.187 169 W HN -0.035 nan 8.180 nan 0.000 0.565 170 K N 3.368 123.088 120.400 -1.133 0.000 2.433 170 K HA 0.175 4.495 4.320 -0.000 0.000 0.252 170 K C -0.695 174.844 176.600 -1.769 0.000 1.015 170 K CA -1.181 54.479 56.287 -1.045 0.000 0.860 170 K CB 1.444 33.625 32.500 -0.531 0.000 1.359 170 K HN 0.262 nan 8.250 nan 0.000 0.452 171 E N 0.980 120.576 120.200 -1.006 0.000 2.463 171 E HA -0.008 4.342 4.350 -0.000 0.000 0.248 171 E C 0.666 176.974 176.600 -0.485 0.000 1.106 171 E CA 0.996 57.005 56.400 -0.653 0.000 0.946 171 E CB 0.380 29.940 29.700 -0.234 0.000 0.971 171 E HN 0.924 nan 8.360 nan 0.000 0.478 172 G N 3.925 112.481 108.800 -0.406 0.000 2.278 172 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 172 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 172 G C 0.328 175.097 174.900 -0.218 0.000 1.000 172 G CA -0.276 44.695 45.100 -0.214 0.000 0.635 172 G HN 0.484 nan 8.290 nan 0.000 0.495 173 E N 0.774 120.716 120.200 -0.429 0.000 2.391 173 E HA 0.535 4.885 4.350 -0.000 0.000 0.255 173 E C 0.851 177.453 176.600 0.002 0.000 1.187 173 E CA -0.076 56.163 56.400 -0.268 0.000 0.941 173 E CB 0.713 30.169 29.700 -0.407 0.000 1.010 173 E HN 0.692 nan 8.360 nan 0.000 0.458 174 A N 1.469 124.320 122.820 0.051 0.000 2.488 174 A HA 0.193 4.513 4.320 -0.000 0.000 0.249 174 A C 0.385 178.093 177.584 0.206 0.000 1.083 174 A CA -0.089 52.015 52.037 0.113 0.000 0.768 174 A CB -0.132 18.904 19.000 0.061 0.000 1.017 174 A HN 0.582 nan 8.150 nan 0.000 0.496 175 T N 0.367 115.009 114.554 0.145 0.000 2.889 175 T HA 0.739 5.088 4.350 -0.000 0.000 0.278 175 T C -0.140 174.588 174.700 0.047 0.000 0.995 175 T CA -0.801 61.334 62.100 0.059 0.000 0.966 175 T CB 0.697 69.563 68.868 -0.004 0.000 1.237 175 T HN 0.429 nan 8.240 nan 0.000 0.591 176 L N 0.471 121.706 121.223 0.019 0.000 2.346 176 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 176 L C -0.220 176.665 176.870 0.026 0.000 1.006 176 L CA -1.405 53.450 54.840 0.024 0.000 0.817 176 L CB 1.959 44.027 42.059 0.016 0.000 1.272 176 L HN 0.950 nan 8.230 nan 0.000 0.421 177 A N 3.935 126.771 122.820 0.026 0.000 2.654 177 A HA 0.611 4.931 4.320 -0.000 0.000 0.345 177 A C -2.377 175.218 177.584 0.019 0.000 1.368 177 A CA -1.379 50.673 52.037 0.024 0.000 0.895 177 A CB -0.329 18.685 19.000 0.024 0.000 1.143 177 A HN 0.418 nan 8.150 nan 0.000 0.490 178 P HA 0.084 nan 4.420 nan 0.000 0.256 178 P C 0.072 177.380 177.300 0.013 0.000 1.173 178 P CA 0.937 64.045 63.100 0.014 0.000 0.768 178 P CB 0.444 32.152 31.700 0.013 0.000 0.758 179 S N 2.057 117.765 115.700 0.012 0.000 2.651 179 S HA 0.347 4.817 4.470 -0.000 0.000 0.279 179 S C 0.577 175.183 174.600 0.010 0.000 1.148 179 S CA -0.961 57.246 58.200 0.011 0.000 0.837 179 S CB 1.036 64.243 63.200 0.011 0.000 1.138 179 S HN 0.311 nan 8.310 nan 0.000 0.478 180 L N 0.473 121.701 121.223 0.009 0.000 2.131 180 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 180 L C 2.070 178.945 176.870 0.008 0.000 1.092 180 L CA 1.997 56.842 54.840 0.008 0.000 0.759 180 L CB -0.371 41.693 42.059 0.007 0.000 0.903 180 L HN 0.957 nan 8.230 nan 0.000 0.435 181 D N -0.093 120.312 120.400 0.008 0.000 2.117 181 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 181 D C 2.228 178.534 176.300 0.009 0.000 0.982 181 D CA 1.135 55.140 54.000 0.008 0.000 0.828 181 D CB 0.076 40.881 40.800 0.008 0.000 0.967 181 D HN 0.418 nan 8.370 nan 0.000 0.464 182 L N 0.897 122.126 121.223 0.010 0.000 2.362 182 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 182 L C 0.449 177.325 176.870 0.010 0.000 1.134 182 L CA 0.067 54.913 54.840 0.011 0.000 0.807 182 L CB 0.197 42.263 42.059 0.012 0.000 0.927 182 L HN -0.160 nan 8.230 nan 0.000 0.447 183 V N 1.366 121.286 119.914 0.010 0.000 2.486 183 V HA -0.001 4.119 4.120 -0.000 0.000 0.290 183 V C 1.416 177.516 176.094 0.009 0.000 0.991 183 V CA 1.276 63.581 62.300 0.009 0.000 1.142 183 V CB -0.326 31.502 31.823 0.008 0.000 0.926 183 V HN 0.687 nan 8.190 nan 0.000 0.472 184 G N 4.291 113.097 108.800 0.009 0.000 2.205 184 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.261 184 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.261 184 G C 0.927 175.832 174.900 0.009 0.000 0.980 184 G CA 0.527 45.632 45.100 0.008 0.000 0.632 184 G HN 0.641 nan 8.290 nan 0.000 0.533 185 K N -0.232 120.174 120.400 0.009 0.000 2.211 185 K HA 0.314 4.634 4.320 -0.000 0.000 0.201 185 K C 1.715 178.321 176.600 0.010 0.000 1.052 185 K CA 0.281 56.574 56.287 0.009 0.000 0.973 185 K CB 0.204 32.710 32.500 0.009 0.000 0.766 185 K HN 0.511 nan 8.250 nan 0.000 0.466 186 I N 0.000 120.577 120.570 0.012 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.308 61.300 0.013 0.000 1.566 186 I CB 0.000 38.009 38.000 0.015 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494