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 2vxs_1_M DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPHSX VSESPGKTVT IScTRSSLAN YYVQWYQQRP GSSPTIVIFA DATA SEQUENCE NNQRPSGVPD RFSGSIDSNS ASLTISGLKT EDEADYYcQT YDPYSVVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT EC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.609 175.510 0.165 0.000 1.280 1 N CA 0.000 53.103 53.050 0.088 0.000 0.885 1 N CB 0.000 38.506 38.487 0.032 0.000 1.341 2 F N -0.661 119.283 119.950 -0.011 0.000 2.650 2 F HA 0.898 5.425 4.527 0.000 0.000 0.320 2 F C -0.096 175.701 175.800 -0.006 0.000 1.091 2 F CA -1.261 56.730 58.000 -0.014 0.000 0.962 2 F CB 1.564 40.543 39.000 -0.036 0.000 1.363 2 F HN 0.740 nan 8.300 nan 0.000 0.482 3 M N 1.546 121.186 119.600 0.066 0.000 2.658 3 M HA 0.706 5.187 4.480 0.000 0.000 0.295 3 M C -2.178 174.203 176.300 0.134 0.000 1.248 3 M CA -0.912 54.365 55.300 -0.038 0.000 0.843 3 M CB 2.725 35.316 32.600 -0.015 0.000 1.749 3 M HN 0.673 nan 8.290 nan 0.000 0.464 4 L N 1.611 122.875 121.223 0.068 0.000 2.319 4 L HA 0.508 4.848 4.340 0.000 0.000 0.281 4 L C -0.788 176.120 176.870 0.063 0.000 1.005 4 L CA -0.524 54.374 54.840 0.097 0.000 0.828 4 L CB 2.125 44.232 42.059 0.080 0.000 1.227 4 L HN 0.837 nan 8.230 nan 0.000 0.415 5 T N 3.003 117.594 114.554 0.061 0.000 2.767 5 T HA 0.441 4.791 4.350 0.000 0.000 0.284 5 T C -0.311 174.413 174.700 0.040 0.000 0.973 5 T CA -0.493 61.630 62.100 0.038 0.000 0.996 5 T CB 1.390 70.281 68.868 0.037 0.000 0.927 5 T HN 0.486 nan 8.240 nan 0.000 0.456 6 Q N 2.732 122.537 119.800 0.009 0.000 2.399 6 Q HA 0.480 4.820 4.340 0.000 0.000 0.276 6 Q C -2.393 173.572 176.000 -0.058 0.000 1.098 6 Q CA -2.338 53.480 55.803 0.025 0.000 0.827 6 Q CB 1.627 30.397 28.738 0.053 0.000 1.386 6 Q HN 0.407 nan 8.270 nan 0.000 0.443 7 P HA 0.028 nan 4.420 nan 0.000 0.272 7 P C -0.411 176.843 177.300 -0.078 0.000 1.223 7 P CA 0.139 63.221 63.100 -0.031 0.000 0.784 7 P CB 0.853 32.574 31.700 0.034 0.000 0.923 8 H N -0.899 118.204 119.070 0.056 0.000 2.428 8 H HA 0.043 4.599 4.556 0.000 0.000 0.296 8 H C 0.640 176.001 175.328 0.054 0.000 1.062 8 H CA 1.213 57.292 56.048 0.051 0.000 1.350 8 H CB 0.313 30.103 29.762 0.047 0.000 1.403 8 H HN 0.360 nan 8.280 nan 0.000 0.533 12 S N 1.401 117.119 115.700 0.030 0.000 2.570 12 S HA 1.007 5.477 4.470 0.000 0.000 0.286 12 S C -0.874 173.734 174.600 0.013 0.000 1.099 12 S CA -0.471 57.750 58.200 0.035 0.000 0.913 12 S CB 2.697 65.928 63.200 0.052 0.000 1.085 12 S HN 1.822 nan 8.310 nan 0.000 0.480 13 E N 0.003 120.210 120.200 0.012 0.000 2.392 13 E HA 0.484 4.834 4.350 0.000 0.000 0.281 13 E C -1.409 175.192 176.600 0.000 0.000 1.088 13 E CA -0.375 56.023 56.400 -0.004 0.000 0.850 13 E CB 1.686 31.368 29.700 -0.030 0.000 1.267 13 E HN 0.677 nan 8.360 nan 0.000 0.438 14 S N 2.738 118.435 115.700 -0.004 0.000 2.603 14 S HA 0.485 4.955 4.470 0.000 0.000 0.268 14 S C -2.343 172.248 174.600 -0.014 0.000 1.317 14 S CA -0.937 57.262 58.200 -0.002 0.000 1.012 14 S CB 0.415 63.613 63.200 -0.002 0.000 0.926 14 S HN 0.384 nan 8.310 nan 0.000 0.539 15 P HA 0.131 nan 4.420 nan 0.000 0.265 15 P C 1.022 178.306 177.300 -0.026 0.000 1.187 15 P CA 1.137 64.225 63.100 -0.019 0.000 0.766 15 P CB 0.016 31.707 31.700 -0.015 0.000 0.820 16 G N 1.028 109.806 108.800 -0.036 0.000 2.234 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 16 G C 0.404 175.275 174.900 -0.050 0.000 0.987 16 G CA 0.085 45.161 45.100 -0.040 0.000 0.625 16 G HN 0.514 nan 8.290 nan 0.000 0.532 17 K N 0.365 120.734 120.400 -0.052 0.000 2.399 17 K HA 0.655 4.975 4.320 0.000 0.000 0.247 17 K C 0.405 176.953 176.600 -0.086 0.000 1.036 17 K CA 0.403 56.655 56.287 -0.058 0.000 0.977 17 K CB 0.772 33.244 32.500 -0.045 0.000 1.272 17 K HN 0.509 nan 8.250 nan 0.000 0.501 18 T N -1.977 112.523 114.554 -0.090 0.000 2.848 18 T HA 0.522 4.872 4.350 0.000 0.000 0.285 18 T C -0.342 174.285 174.700 -0.121 0.000 0.995 18 T CA -0.794 61.232 62.100 -0.123 0.000 0.970 18 T CB 0.881 69.677 68.868 -0.120 0.000 0.976 18 T HN 0.261 nan 8.240 nan 0.000 0.441 19 V N 1.274 121.092 119.914 -0.159 0.000 2.769 19 V HA 0.897 5.018 4.120 0.000 0.000 0.312 19 V C 0.276 176.259 176.094 -0.185 0.000 1.058 19 V CA -0.806 61.404 62.300 -0.150 0.000 0.952 19 V CB 1.431 33.162 31.823 -0.153 0.000 1.019 19 V HN 1.091 nan 8.190 nan 0.000 0.445 20 T N 3.580 118.044 114.554 -0.149 0.000 2.841 20 T HA 0.699 5.049 4.350 0.000 0.000 0.285 20 T C -0.832 173.783 174.700 -0.143 0.000 0.991 20 T CA -0.414 61.584 62.100 -0.170 0.000 0.966 20 T CB 0.654 69.445 68.868 -0.129 0.000 0.962 20 T HN 0.617 nan 8.240 nan 0.000 0.438 21 I N 4.905 125.351 120.570 -0.206 0.000 2.339 21 I HA 0.385 4.555 4.170 0.000 0.000 0.290 21 I C 0.736 176.853 176.117 -0.000 0.000 0.994 21 I CA -0.700 60.536 61.300 -0.107 0.000 1.191 21 I CB 1.779 39.689 38.000 -0.150 0.000 1.343 21 I HN 0.727 nan 8.210 nan 0.000 0.458 22 S N 4.985 120.758 115.700 0.122 0.000 2.654 22 S HA 0.603 5.074 4.470 0.000 0.000 0.283 22 S C -0.560 174.228 174.600 0.312 0.000 1.180 22 S CA -0.688 57.634 58.200 0.204 0.000 1.021 22 S CB 1.958 65.224 63.200 0.110 0.000 1.018 22 S HN 0.767 nan 8.310 nan 0.000 0.532 23 c N 2.872 121.648 118.600 0.292 0.000 2.781 23 c HA 0.625 5.195 4.570 0.000 0.000 0.348 23 c C -0.325 173.833 174.090 0.113 0.000 1.051 23 c CA -0.181 56.256 56.329 0.180 0.000 1.347 23 c CB -0.374 42.180 42.510 0.073 0.000 1.846 23 c HN 0.966 nan 8.230 nan 0.000 0.473 24 T N 5.279 119.887 114.554 0.089 0.000 2.799 24 T HA 0.410 4.760 4.350 0.000 0.000 0.286 24 T C -0.127 174.619 174.700 0.077 0.000 0.973 24 T CA -0.145 61.999 62.100 0.073 0.000 1.035 24 T CB 0.803 69.709 68.868 0.063 0.000 0.932 24 T HN 0.753 nan 8.240 nan 0.000 0.469 25 R N 2.126 122.665 120.500 0.065 0.000 2.265 25 R HA 0.275 4.616 4.340 0.000 0.000 0.319 25 R C 1.114 177.461 176.300 0.078 0.000 1.006 25 R CA -0.364 55.788 56.100 0.087 0.000 0.880 25 R CB 0.564 30.861 30.300 -0.005 0.000 1.077 25 R HN 0.741 nan 8.270 nan 0.000 0.454 26 S N 1.623 117.402 115.700 0.131 0.000 2.786 26 S HA -0.044 4.426 4.470 0.000 0.000 0.223 26 S C 0.369 175.017 174.600 0.080 0.000 0.956 26 S CA -0.189 58.071 58.200 0.100 0.000 0.961 26 S CB -0.185 63.083 63.200 0.113 0.000 0.784 26 S HN 0.510 nan 8.310 nan 0.000 0.519 27 S N 0.808 116.484 115.700 -0.039 0.000 2.457 27 S HA 0.441 4.911 4.470 0.000 0.000 0.289 27 S C 0.694 175.243 174.600 -0.086 0.000 1.163 27 S CA -0.932 57.225 58.200 -0.071 0.000 1.078 27 S CB 1.272 64.421 63.200 -0.085 0.000 0.987 27 S HN 0.386 nan 8.310 nan 0.000 0.482 28 L N 3.967 125.139 121.223 -0.085 0.000 2.081 28 L HA -0.068 4.272 4.340 0.000 0.000 0.212 28 L C 2.514 179.318 176.870 -0.110 0.000 1.080 28 L CA 2.211 57.002 54.840 -0.081 0.000 0.754 28 L CB -0.737 41.293 42.059 -0.048 0.000 0.893 28 L HN 0.936 nan 8.230 nan 0.000 0.433 29 A N -0.732 122.008 122.820 -0.132 0.000 2.172 29 A HA -0.138 4.183 4.320 0.000 0.000 0.216 29 A C 1.735 179.136 177.584 -0.305 0.000 1.154 29 A CA 1.416 53.352 52.037 -0.169 0.000 0.701 29 A CB -0.621 18.306 19.000 -0.123 0.000 0.789 29 A HN 0.616 nan 8.150 nan 0.000 0.465 30 N N -1.182 117.234 118.700 -0.472 0.000 2.463 30 N HA 0.079 4.819 4.740 0.000 0.000 0.181 30 N C -0.926 173.902 175.510 -1.137 0.000 1.078 30 N CA 0.634 53.174 53.050 -0.850 0.000 0.902 30 N CB 0.025 37.840 38.487 -1.121 0.000 0.970 30 N HN 0.611 nan 8.380 nan 0.000 0.451 31 Y N -0.845 119.207 120.300 -0.412 0.000 2.421 31 Y HA 0.307 4.857 4.550 0.000 0.000 0.339 31 Y C -0.448 175.219 175.900 -0.387 0.000 0.996 31 Y CA -1.301 56.419 58.100 -0.634 0.000 1.046 31 Y CB 0.483 38.270 38.460 -1.122 0.000 1.226 31 Y HN -0.155 nan 8.280 nan 0.000 0.445 32 Y N 1.479 121.830 120.300 0.084 0.000 2.683 32 Y HA 0.235 4.786 4.550 0.000 0.000 0.340 32 Y C 0.257 176.245 175.900 0.147 0.000 1.245 32 Y CA -0.396 57.810 58.100 0.178 0.000 1.485 32 Y CB 0.340 38.978 38.460 0.297 0.000 1.328 32 Y HN 0.289 nan 8.280 nan 0.000 0.603 33 V N 4.212 124.299 119.914 0.288 0.000 2.448 33 V HA 0.357 4.477 4.120 0.000 0.000 0.295 33 V C -0.571 175.554 176.094 0.052 0.000 1.025 33 V CA -0.939 61.418 62.300 0.094 0.000 0.859 33 V CB 1.540 33.390 31.823 0.044 0.000 0.988 33 V HN 0.595 nan 8.190 nan 0.000 0.431 34 Q N 2.808 122.564 119.800 -0.073 0.000 2.266 34 Q HA 0.592 4.933 4.340 0.000 0.000 0.261 34 Q C -1.387 174.361 176.000 -0.419 0.000 0.985 34 Q CA -0.172 55.539 55.803 -0.153 0.000 0.873 34 Q CB 2.094 30.749 28.738 -0.139 0.000 1.306 34 Q HN 0.682 nan 8.270 nan 0.000 0.447 35 W N 1.591 122.719 121.300 -0.286 0.000 2.632 35 W HA 0.568 5.228 4.660 0.000 0.000 0.328 35 W C -0.986 175.321 176.519 -0.353 0.000 1.044 35 W CA -0.399 56.845 57.345 -0.169 0.000 1.225 35 W CB 1.064 30.550 29.460 0.043 0.000 1.396 35 W HN 0.514 nan 8.180 nan 0.000 0.499 36 Y N 1.197 121.811 120.300 0.523 0.000 2.485 36 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 36 Y C 0.098 176.206 175.900 0.346 0.000 0.998 36 Y CA -1.319 57.008 58.100 0.379 0.000 1.059 36 Y CB 1.964 40.625 38.460 0.334 0.000 1.234 36 Y HN 0.304 nan 8.280 nan 0.000 0.461 37 Q N 2.609 122.583 119.800 0.291 0.000 2.274 37 Q HA 0.404 4.744 4.340 0.000 0.000 0.260 37 Q C -1.470 174.541 176.000 0.019 0.000 0.974 37 Q CA -0.843 54.938 55.803 -0.038 0.000 0.876 37 Q CB 1.809 30.475 28.738 -0.119 0.000 1.297 37 Q HN 0.786 nan 8.270 nan 0.000 0.446 38 Q N 3.304 123.070 119.800 -0.057 0.000 2.292 38 Q HA 0.388 4.728 4.340 0.000 0.000 0.270 38 Q C -1.399 174.577 176.000 -0.040 0.000 1.024 38 Q CA -0.558 55.251 55.803 0.009 0.000 0.768 38 Q CB 1.550 30.359 28.738 0.118 0.000 1.250 38 Q HN 0.626 nan 8.270 nan 0.000 0.447 39 R N 3.451 123.932 120.500 -0.033 0.000 2.486 39 R HA 0.459 4.799 4.340 0.000 0.000 0.286 39 R C -2.268 174.024 176.300 -0.013 0.000 0.999 39 R CA -1.918 54.165 56.100 -0.029 0.000 0.993 39 R CB 0.677 30.959 30.300 -0.029 0.000 1.084 39 R HN 0.459 nan 8.270 nan 0.000 0.487 40 P HA -0.123 nan 4.420 nan 0.000 0.261 40 P C 0.585 177.878 177.300 -0.012 0.000 1.173 40 P CA 1.032 64.130 63.100 -0.004 0.000 0.760 40 P CB 0.579 32.270 31.700 -0.014 0.000 0.783 41 G N 2.376 111.171 108.800 -0.008 0.000 2.268 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.240 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.240 41 G C 0.140 175.028 174.900 -0.020 0.000 1.010 41 G CA 0.233 45.325 45.100 -0.013 0.000 0.618 41 G HN 0.670 nan 8.290 nan 0.000 0.516 42 S N 0.387 116.074 115.700 -0.021 0.000 2.578 42 S HA 0.753 5.223 4.470 0.000 0.000 0.301 42 S C 0.355 174.935 174.600 -0.033 0.000 1.091 42 S CA -0.061 58.124 58.200 -0.025 0.000 1.032 42 S CB 1.926 65.113 63.200 -0.021 0.000 1.064 42 S HN 0.616 nan 8.310 nan 0.000 0.508 43 S N 2.854 118.531 115.700 -0.038 0.000 2.569 43 S HA 0.182 4.652 4.470 0.000 0.000 0.274 43 S C -2.119 172.458 174.600 -0.039 0.000 1.353 43 S CA -0.511 57.658 58.200 -0.052 0.000 1.023 43 S CB -0.401 62.770 63.200 -0.048 0.000 0.876 43 S HN 0.468 nan 8.310 nan 0.000 0.540 44 P HA 0.257 nan 4.420 nan 0.000 0.270 44 P C -0.515 176.816 177.300 0.051 0.000 1.223 44 P CA -0.039 63.055 63.100 -0.009 0.000 0.785 44 P CB 0.536 32.167 31.700 -0.115 0.000 0.923 45 T N 1.987 116.624 114.554 0.138 0.000 2.909 45 T HA 0.408 4.758 4.350 0.000 0.000 0.299 45 T C -0.747 174.098 174.700 0.241 0.000 1.073 45 T CA -0.513 61.665 62.100 0.130 0.000 0.999 45 T CB 0.653 69.550 68.868 0.049 0.000 1.098 45 T HN 0.239 nan 8.240 nan 0.000 0.477 46 I N 5.074 125.768 120.570 0.206 0.000 2.371 46 I HA 0.326 4.497 4.170 0.000 0.000 0.290 46 I C 0.426 176.595 176.117 0.087 0.000 1.028 46 I CA 0.186 61.598 61.300 0.187 0.000 1.345 46 I CB 1.186 39.284 38.000 0.163 0.000 1.407 46 I HN 0.467 nan 8.210 nan 0.000 0.501 47 V N 8.330 128.286 119.914 0.071 0.000 2.690 47 V HA 0.223 4.343 4.120 0.000 0.000 0.240 47 V C 0.576 176.717 176.094 0.079 0.000 1.078 47 V CA 0.615 62.925 62.300 0.017 0.000 1.102 47 V CB 0.498 32.346 31.823 0.042 0.000 0.800 47 V HN 0.544 nan 8.190 nan 0.000 0.479 48 I N 0.799 121.456 120.570 0.145 0.000 2.607 48 I HA 0.408 4.578 4.170 0.000 0.000 0.290 48 I C -1.078 175.147 176.117 0.180 0.000 1.129 48 I CA -0.612 60.778 61.300 0.150 0.000 1.042 48 I CB 1.889 40.007 38.000 0.197 0.000 1.242 48 I HN 0.259 nan 8.210 nan 0.000 0.421 49 F N 2.930 122.873 119.950 -0.011 0.000 2.577 49 F HA 0.867 5.394 4.527 0.000 0.000 0.318 49 F C 0.650 176.392 175.800 -0.097 0.000 1.065 49 F CA -1.062 56.905 58.000 -0.055 0.000 0.929 49 F CB 1.765 40.727 39.000 -0.063 0.000 1.237 49 F HN 0.671 nan 8.300 nan 0.000 0.468 50 A N 3.215 125.985 122.820 -0.085 0.000 2.519 50 A HA -0.218 4.103 4.320 0.000 0.000 0.297 50 A C 0.831 178.277 177.584 -0.231 0.000 1.472 50 A CA 1.015 52.756 52.037 -0.494 0.000 0.739 50 A CB -2.426 15.944 19.000 -1.050 0.000 1.096 50 A HN 1.339 nan 8.150 nan 0.000 0.414 51 N N -1.351 117.393 118.700 0.073 0.000 1.771 51 N HA -0.312 4.428 4.740 0.000 0.000 0.215 51 N C 0.598 176.149 175.510 0.070 0.000 0.901 51 N CA 2.851 55.986 53.050 0.141 0.000 4.070 51 N CB -1.207 37.392 38.487 0.186 0.000 0.698 51 N HN 1.554 nan 8.380 nan 0.000 0.274 52 N N -1.572 117.084 118.700 -0.073 0.000 1.938 52 N HA 0.005 4.745 4.740 0.000 0.000 0.225 52 N C -1.019 174.365 175.510 -0.211 0.000 1.400 52 N CA -0.298 52.697 53.050 -0.091 0.000 0.772 52 N CB 0.562 39.019 38.487 -0.049 0.000 1.124 52 N HN 0.013 nan 8.380 nan 0.000 0.513 53 Q N 1.950 121.479 119.800 -0.452 0.000 2.332 53 Q HA 0.176 4.517 4.340 0.000 0.000 0.263 53 Q C -0.580 175.121 176.000 -0.499 0.000 0.979 53 Q CA 0.295 55.702 55.803 -0.661 0.000 0.885 53 Q CB 1.898 29.811 28.738 -1.374 0.000 1.218 53 Q HN 0.311 nan 8.270 nan 0.000 0.405 54 R N 3.389 123.765 120.500 -0.206 0.000 2.393 54 R HA 0.433 4.774 4.340 0.000 0.000 0.315 54 R C -2.330 174.033 176.300 0.104 0.000 0.952 54 R CA -1.687 54.406 56.100 -0.012 0.000 0.842 54 R CB 0.992 31.293 30.300 0.003 0.000 1.163 54 R HN 0.347 nan 8.270 nan 0.000 0.450 55 P HA 0.049 nan 4.420 nan 0.000 0.270 55 P C -0.653 176.701 177.300 0.091 0.000 1.223 55 P CA -0.242 62.971 63.100 0.188 0.000 0.785 55 P CB 0.637 32.423 31.700 0.143 0.000 0.923 56 S N 0.241 115.984 115.700 0.072 0.000 2.549 56 S HA 0.354 4.824 4.470 0.000 0.000 0.286 56 S C 1.425 176.043 174.600 0.030 0.000 1.314 56 S CA 1.170 59.396 58.200 0.043 0.000 1.062 56 S CB -0.371 62.850 63.200 0.035 0.000 0.865 56 S HN 0.890 nan 8.310 nan 0.000 0.498 57 G N 2.029 110.843 108.800 0.024 0.000 2.279 57 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 57 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 57 G C 0.023 174.925 174.900 0.002 0.000 1.015 57 G CA -0.136 44.972 45.100 0.013 0.000 0.621 57 G HN 0.743 nan 8.290 nan 0.000 0.506 58 V N 4.489 124.400 119.914 -0.004 0.000 2.432 58 V HA 0.439 4.559 4.120 0.000 0.000 0.271 58 V C -1.229 174.893 176.094 0.046 0.000 1.046 58 V CA -1.284 60.993 62.300 -0.039 0.000 0.945 58 V CB 1.140 32.910 31.823 -0.089 0.000 0.992 58 V HN 0.291 nan 8.190 nan 0.000 0.471 59 P HA 0.021 nan 4.420 nan 0.000 0.266 59 P C 0.359 177.780 177.300 0.201 0.000 1.193 59 P CA -0.023 63.177 63.100 0.167 0.000 0.770 59 P CB 0.598 32.438 31.700 0.233 0.000 0.836 60 D N 2.868 123.336 120.400 0.114 0.000 2.378 60 D HA -0.129 4.511 4.640 0.000 0.000 0.227 60 D C 0.976 177.313 176.300 0.062 0.000 1.012 60 D CA 0.450 54.500 54.000 0.082 0.000 0.905 60 D CB -0.155 40.668 40.800 0.039 0.000 0.895 60 D HN 0.480 nan 8.370 nan 0.000 0.532 61 R N -0.321 120.219 120.500 0.066 0.000 2.236 61 R HA 0.091 4.432 4.340 0.000 0.000 0.208 61 R C 0.226 176.420 176.300 -0.177 0.000 1.036 61 R CA 0.141 56.200 56.100 -0.068 0.000 1.001 61 R CB -0.454 29.769 30.300 -0.129 0.000 0.896 61 R HN 0.034 nan 8.270 nan 0.000 0.464 62 F N 2.128 122.044 119.950 -0.057 0.000 2.420 62 F HA 0.237 4.765 4.527 0.000 0.000 0.352 62 F C 0.612 176.354 175.800 -0.096 0.000 1.108 62 F CA -0.289 57.658 58.000 -0.088 0.000 1.162 62 F CB 1.367 40.339 39.000 -0.048 0.000 1.118 62 F HN -0.020 nan 8.300 nan 0.000 0.510 63 S N 1.691 117.387 115.700 -0.007 0.000 2.536 63 S HA 0.859 5.329 4.470 0.000 0.000 0.271 63 S C -0.702 173.832 174.600 -0.109 0.000 1.134 63 S CA -0.806 57.370 58.200 -0.040 0.000 0.897 63 S CB 1.563 64.733 63.200 -0.049 0.000 1.094 63 S HN 0.901 nan 8.310 nan 0.000 0.473 64 G N 0.729 109.486 108.800 -0.072 0.000 2.432 64 G HA2 0.749 4.710 3.960 0.000 0.000 0.331 64 G HA3 0.749 4.710 3.960 0.000 0.000 0.331 64 G C -0.541 174.362 174.900 0.005 0.000 1.170 64 G CA -0.463 44.600 45.100 -0.062 0.000 0.943 64 G HN 1.646 nan 8.290 nan 0.000 0.483 65 S N -0.568 115.159 115.700 0.045 0.000 2.607 65 S HA 0.764 5.235 4.470 0.000 0.000 0.273 65 S C -0.740 173.924 174.600 0.106 0.000 1.148 65 S CA -0.849 57.385 58.200 0.056 0.000 0.833 65 S CB 1.494 64.702 63.200 0.014 0.000 1.130 65 S HN 1.340 nan 8.310 nan 0.000 0.470 66 I N -0.628 119.991 120.570 0.081 0.000 2.569 66 I HA 0.817 4.987 4.170 0.000 0.000 0.296 66 I C -0.567 175.578 176.117 0.046 0.000 1.028 66 I CA -0.571 60.778 61.300 0.080 0.000 1.082 66 I CB 1.887 39.930 38.000 0.073 0.000 1.264 66 I HN 0.700 nan 8.210 nan 0.000 0.429 67 D N 2.449 122.874 120.400 0.042 0.000 2.723 67 D HA 0.295 4.935 4.640 0.000 0.000 0.205 67 D C 0.976 177.284 176.300 0.012 0.000 1.295 67 D CA 1.237 55.251 54.000 0.023 0.000 1.112 67 D CB 1.118 41.933 40.800 0.025 0.000 1.193 67 D HN 0.966 nan 8.370 nan 0.000 0.610 68 S N -0.279 115.424 115.700 0.006 0.000 3.002 68 S HA -0.419 4.051 4.470 0.000 0.000 0.289 68 S C 0.509 175.118 174.600 0.016 0.000 1.309 68 S CA 1.978 60.186 58.200 0.013 0.000 1.195 68 S CB -2.229 60.983 63.200 0.019 0.000 1.433 68 S HN 0.802 nan 8.310 nan 0.000 0.711 69 N N 0.317 119.022 118.700 0.008 0.000 2.740 69 N HA -0.188 4.553 4.740 0.000 0.000 0.248 69 N C -0.314 175.208 175.510 0.021 0.000 1.062 69 N CA 1.444 54.496 53.050 0.003 0.000 0.704 69 N CB -1.411 37.074 38.487 -0.003 0.000 0.968 69 N HN 1.589 nan 8.380 nan 0.000 0.547 70 S N -2.037 113.685 115.700 0.037 0.000 2.667 70 S HA 0.935 5.405 4.470 0.000 0.000 0.292 70 S C -0.419 174.238 174.600 0.095 0.000 1.126 70 S CA -0.314 57.926 58.200 0.067 0.000 0.881 70 S CB 2.415 65.661 63.200 0.076 0.000 1.132 70 S HN 0.594 nan 8.310 nan 0.000 0.492 71 A N 0.725 123.640 122.820 0.159 0.000 2.386 71 A HA 0.954 5.274 4.320 0.000 0.000 0.308 71 A C -0.150 177.652 177.584 0.363 0.000 1.128 71 A CA -0.445 51.742 52.037 0.251 0.000 0.789 71 A CB 1.524 20.696 19.000 0.288 0.000 1.325 71 A HN 1.960 nan 8.150 nan 0.000 0.437 72 S N -0.015 115.875 115.700 0.317 0.000 2.564 72 S HA 0.694 5.165 4.470 0.000 0.000 0.274 72 S C -1.467 172.975 174.600 -0.263 0.000 1.124 72 S CA -0.547 57.737 58.200 0.140 0.000 0.869 72 S CB 1.410 64.625 63.200 0.025 0.000 1.105 72 S HN 1.741 nan 8.310 nan 0.000 0.472 73 L N 2.641 123.376 121.223 -0.814 0.000 2.333 73 L HA 0.809 5.149 4.340 0.000 0.000 0.280 73 L C -0.268 176.262 176.870 -0.567 0.000 1.004 73 L CA 0.219 54.452 54.840 -1.012 0.000 0.820 73 L CB 1.867 42.854 42.059 -1.788 0.000 1.247 73 L HN 1.037 nan 8.230 nan 0.000 0.416 74 T N 4.657 118.975 114.554 -0.393 0.000 2.824 74 T HA 0.713 5.063 4.350 0.000 0.000 0.282 74 T C -0.521 173.972 174.700 -0.346 0.000 0.993 74 T CA -0.534 61.378 62.100 -0.314 0.000 0.967 74 T CB 0.711 69.451 68.868 -0.212 0.000 0.960 74 T HN 0.501 nan 8.240 nan 0.000 0.441 75 I N 4.048 124.373 120.570 -0.408 0.000 2.389 75 I HA 0.439 4.609 4.170 0.000 0.000 0.288 75 I C 0.522 176.419 176.117 -0.367 0.000 0.999 75 I CA -0.944 60.025 61.300 -0.553 0.000 1.129 75 I CB 1.923 39.456 38.000 -0.777 0.000 1.288 75 I HN 0.826 nan 8.210 nan 0.000 0.444 76 S N 3.221 118.736 115.700 -0.308 0.000 2.722 76 S HA 0.691 5.161 4.470 0.000 0.000 0.292 76 S C 0.876 175.371 174.600 -0.175 0.000 1.135 76 S CA -0.169 57.913 58.200 -0.197 0.000 1.003 76 S CB 1.601 64.716 63.200 -0.142 0.000 1.067 76 S HN 1.170 nan 8.310 nan 0.000 0.546 77 G N 0.678 109.408 108.800 -0.118 0.000 2.395 77 G HA2 -0.217 3.743 3.960 0.000 0.000 0.300 77 G HA3 -0.217 3.743 3.960 0.000 0.000 0.300 77 G C 0.006 174.847 174.900 -0.098 0.000 0.998 77 G CA 0.130 45.178 45.100 -0.088 0.000 1.046 77 G HN 0.825 nan 8.290 nan 0.000 0.513 78 L N -1.044 120.109 121.223 -0.115 0.000 2.667 78 L HA 0.031 4.371 4.340 0.000 0.000 0.296 78 L C 0.947 177.783 176.870 -0.056 0.000 1.252 78 L CA 1.220 55.996 54.840 -0.107 0.000 0.891 78 L CB 0.266 42.272 42.059 -0.088 0.000 1.141 78 L HN 0.420 nan 8.230 nan 0.000 0.501 79 K N 1.405 121.786 120.400 -0.031 0.000 2.395 79 K HA 0.276 4.596 4.320 0.000 0.000 0.247 79 K C 0.767 177.380 176.600 0.021 0.000 0.973 79 K CA -0.735 55.553 56.287 0.002 0.000 0.828 79 K CB 1.848 34.361 32.500 0.021 0.000 1.272 79 K HN 0.408 nan 8.250 nan 0.000 0.439 80 T N 1.447 116.008 114.554 0.012 0.000 2.759 80 T HA -0.143 4.207 4.350 0.000 0.000 0.269 80 T C 1.153 175.872 174.700 0.031 0.000 1.042 80 T CA 1.582 63.686 62.100 0.007 0.000 1.140 80 T CB -0.105 68.749 68.868 -0.022 0.000 0.864 80 T HN 0.583 nan 8.240 nan 0.000 0.455 81 E N 1.381 121.608 120.200 0.044 0.000 2.418 81 E HA -0.087 4.263 4.350 0.000 0.000 0.197 81 E C 1.126 177.797 176.600 0.118 0.000 1.026 81 E CA 0.625 57.062 56.400 0.062 0.000 0.862 81 E CB -0.293 29.442 29.700 0.059 0.000 0.799 81 E HN 0.526 nan 8.360 nan 0.000 0.518 82 D N 1.403 121.895 120.400 0.154 0.000 2.317 82 D HA -0.057 4.584 4.640 0.000 0.000 0.211 82 D C 0.289 176.755 176.300 0.276 0.000 0.966 82 D CA 0.242 54.403 54.000 0.269 0.000 0.876 82 D CB -0.155 40.774 40.800 0.216 0.000 0.927 82 D HN 0.285 nan 8.370 nan 0.000 0.519 83 E N 0.493 120.794 120.200 0.168 0.000 2.729 83 E HA 0.205 4.555 4.350 0.000 0.000 0.246 83 E C -0.464 176.213 176.600 0.127 0.000 0.984 83 E CA -0.023 56.469 56.400 0.153 0.000 0.951 83 E CB 0.179 29.936 29.700 0.096 0.000 0.914 83 E HN 0.196 nan 8.360 nan 0.000 0.509 84 A N 4.348 127.254 122.820 0.142 0.000 2.441 84 A HA 0.253 4.573 4.320 0.000 0.000 0.295 84 A C -1.667 175.893 177.584 -0.041 0.000 0.992 84 A CA -0.974 51.052 52.037 -0.017 0.000 0.603 84 A CB 0.792 19.683 19.000 -0.181 0.000 1.385 84 A HN 0.529 nan 8.150 nan 0.000 0.470 85 D N 0.141 120.461 120.400 -0.133 0.000 2.210 85 D HA 0.605 5.245 4.640 0.000 0.000 0.249 85 D C -1.364 174.773 176.300 -0.272 0.000 1.062 85 D CA 0.885 54.831 54.000 -0.091 0.000 0.891 85 D CB 0.840 41.633 40.800 -0.012 0.000 1.186 85 D HN 0.357 nan 8.370 nan 0.000 0.432 86 Y N 0.859 121.145 120.300 -0.023 0.000 2.391 86 Y HA 0.347 4.897 4.550 0.000 0.000 0.341 86 Y C -0.616 175.301 175.900 0.028 0.000 0.965 86 Y CA -0.919 57.269 58.100 0.145 0.000 1.067 86 Y CB 1.285 39.894 38.460 0.249 0.000 1.199 86 Y HN 0.229 nan 8.280 nan 0.000 0.450 87 Y N 1.859 122.476 120.300 0.529 0.000 2.393 87 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 87 Y C 0.258 176.332 175.900 0.291 0.000 0.988 87 Y CA -1.288 57.064 58.100 0.421 0.000 1.078 87 Y CB 1.386 40.107 38.460 0.435 0.000 1.203 87 Y HN 0.766 nan 8.280 nan 0.000 0.453 88 c N 2.222 120.842 118.600 0.034 0.000 2.358 88 c HA 0.829 5.400 4.570 0.000 0.000 0.354 88 c C -0.617 173.381 174.090 -0.152 0.000 1.183 88 c CA -0.543 55.441 56.329 -0.575 0.000 2.150 88 c CB 1.412 43.164 42.510 -1.263 0.000 2.361 88 c HN 0.851 nan 8.230 nan 0.000 0.535 89 Q N 1.106 120.748 119.800 -0.264 0.000 2.320 89 Q HA 0.601 4.941 4.340 0.000 0.000 0.272 89 Q C -1.108 174.814 176.000 -0.131 0.000 1.023 89 Q CA 0.208 55.842 55.803 -0.282 0.000 0.855 89 Q CB 2.554 31.039 28.738 -0.422 0.000 1.367 89 Q HN 1.093 nan 8.270 nan 0.000 0.406 90 T N 1.452 115.985 114.554 -0.035 0.000 2.630 90 T HA 0.761 5.111 4.350 0.000 0.000 0.300 90 T C -1.904 172.963 174.700 0.278 0.000 1.261 90 T CA 0.127 62.309 62.100 0.136 0.000 1.060 90 T CB 0.793 69.658 68.868 -0.004 0.000 1.670 90 T HN 0.579 nan 8.240 nan 0.000 0.473 91 Y N -0.168 120.170 120.300 0.063 0.000 2.853 91 Y HA 0.777 5.328 4.550 0.000 0.000 0.326 91 Y C -1.425 174.217 175.900 -0.431 0.000 1.384 91 Y CA -0.987 57.118 58.100 0.008 0.000 1.077 91 Y CB 0.221 38.661 38.460 -0.033 0.000 1.395 91 Y HN 0.817 nan 8.280 nan 0.000 0.451 92 D N -1.692 118.598 120.400 -0.183 0.000 2.781 92 D HA 0.484 5.124 4.640 0.000 0.000 0.295 92 D C -2.597 173.714 176.300 0.018 0.000 1.143 92 D CA -2.165 51.471 54.000 -0.607 0.000 1.076 92 D CB 1.017 41.619 40.800 -0.330 0.000 1.444 92 D HN 0.246 nan 8.370 nan 0.000 0.567 93 P HA -0.049 nan 4.420 nan 0.000 0.223 93 P C 0.105 177.544 177.300 0.231 0.000 1.144 93 P CA 1.196 64.435 63.100 0.232 0.000 0.783 93 P CB 0.002 31.828 31.700 0.210 0.000 0.771 94 Y N -0.751 119.596 120.300 0.077 0.000 2.886 94 Y HA 0.206 4.756 4.550 0.000 0.000 0.244 94 Y C 0.956 176.890 175.900 0.057 0.000 1.017 94 Y CA 0.239 58.374 58.100 0.058 0.000 1.389 94 Y CB 0.009 38.496 38.460 0.044 0.000 1.477 94 Y HN -0.220 nan 8.280 nan 0.000 0.466 95 S N 0.906 116.713 115.700 0.178 0.000 2.632 95 S HA 0.640 5.110 4.470 0.000 0.000 0.271 95 S C -0.761 173.869 174.600 0.051 0.000 1.260 95 S CA -0.586 57.646 58.200 0.053 0.000 1.010 95 S CB 1.821 65.106 63.200 0.142 0.000 0.965 95 S HN 0.047 nan 8.310 nan 0.000 0.534 96 V N 1.420 121.324 119.914 -0.018 0.000 2.628 96 V HA 0.664 4.784 4.120 0.000 0.000 0.306 96 V C -0.696 175.342 176.094 -0.093 0.000 1.045 96 V CA -0.640 61.656 62.300 -0.007 0.000 0.905 96 V CB 1.747 33.544 31.823 -0.044 0.000 0.997 96 V HN 0.855 nan 8.190 nan 0.000 0.436 97 V N 4.293 124.109 119.914 -0.163 0.000 2.686 97 V HA 0.523 4.643 4.120 0.000 0.000 0.306 97 V C -0.967 174.996 176.094 -0.219 0.000 1.065 97 V CA -0.585 61.572 62.300 -0.238 0.000 0.894 97 V CB 1.895 33.326 31.823 -0.652 0.000 1.004 97 V HN 0.660 nan 8.190 nan 0.000 0.424 98 F N 1.937 121.858 119.950 -0.049 0.000 2.397 98 F HA 0.703 5.230 4.527 0.000 0.000 0.331 98 F C 1.245 177.073 175.800 0.048 0.000 1.090 98 F CA 0.054 58.066 58.000 0.020 0.000 1.065 98 F CB 1.425 40.417 39.000 -0.013 0.000 1.184 98 F HN 0.627 nan 8.300 nan 0.000 0.499 99 G N 0.642 109.604 108.800 0.271 0.000 2.684 99 G HA2 0.320 4.280 3.960 0.000 0.000 0.255 99 G HA3 0.320 4.280 3.960 0.000 0.000 0.255 99 G C 1.031 176.109 174.900 0.296 0.000 1.219 99 G CA -0.202 45.022 45.100 0.206 0.000 0.901 99 G HN 0.932 nan 8.290 nan 0.000 0.548 100 G N -1.324 107.576 108.800 0.167 0.000 2.650 100 G HA2 0.470 4.430 3.960 0.000 0.000 0.214 100 G HA3 0.470 4.430 3.960 0.000 0.000 0.214 100 G C 0.975 175.961 174.900 0.143 0.000 1.136 100 G CA 0.932 46.129 45.100 0.160 0.000 0.789 100 G HN 2.006 nan 8.290 nan 0.000 0.536 101 G N -1.760 107.015 108.800 -0.042 0.000 2.788 101 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 101 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 101 G C -0.599 174.185 174.900 -0.194 0.000 1.147 101 G CA -0.367 44.419 45.100 -0.522 0.000 0.755 101 G HN 0.572 nan 8.290 nan 0.000 0.634 102 T N 2.569 117.048 114.554 -0.125 0.000 2.840 102 T HA 0.496 4.846 4.350 0.000 0.000 0.287 102 T C 0.241 175.006 174.700 0.108 0.000 0.991 102 T CA -0.638 61.488 62.100 0.044 0.000 0.964 102 T CB 1.652 70.588 68.868 0.113 0.000 0.954 102 T HN 0.666 nan 8.240 nan 0.000 0.438 103 K N 3.211 123.682 120.400 0.118 0.000 2.312 103 K HA 0.357 4.677 4.320 0.000 0.000 0.287 103 K C -0.668 176.034 176.600 0.171 0.000 1.062 103 K CA -0.710 55.664 56.287 0.146 0.000 0.934 103 K CB 0.426 33.005 32.500 0.131 0.000 1.027 103 K HN 0.354 nan 8.250 nan 0.000 0.478 104 L N 4.492 125.854 121.223 0.231 0.000 2.257 104 L HA 0.284 4.625 4.340 0.000 0.000 0.290 104 L C -0.862 176.108 176.870 0.166 0.000 1.044 104 L CA 0.349 55.305 54.840 0.194 0.000 0.810 104 L CB 1.388 43.601 42.059 0.256 0.000 1.193 104 L HN 0.482 nan 8.230 nan 0.000 0.425 105 T N 4.938 119.570 114.554 0.129 0.000 2.749 105 T HA 0.432 4.782 4.350 0.000 0.000 0.287 105 T C -0.321 174.443 174.700 0.106 0.000 0.970 105 T CA -0.342 61.839 62.100 0.136 0.000 0.980 105 T CB 1.121 70.069 68.868 0.133 0.000 0.924 105 T HN 0.355 nan 8.240 nan 0.000 0.456 106 V N 6.129 126.107 119.914 0.107 0.000 2.368 106 V HA 0.269 4.390 4.120 0.000 0.000 0.266 106 V C 0.590 176.735 176.094 0.085 0.000 1.045 106 V CA -0.657 61.685 62.300 0.070 0.000 0.899 106 V CB 0.065 31.915 31.823 0.044 0.000 1.006 106 V HN 0.748 nan 8.190 nan 0.000 0.470 107 L N 3.704 124.972 121.223 0.074 0.000 2.474 107 L HA 0.449 4.789 4.340 0.000 0.000 0.259 107 L C 1.528 178.439 176.870 0.068 0.000 1.232 107 L CA 0.789 55.681 54.840 0.087 0.000 0.821 107 L CB 0.036 42.132 42.059 0.062 0.000 1.108 107 L HN 0.873 nan 8.230 nan 0.000 0.495 108 G N 0.231 109.081 108.800 0.083 0.000 2.160 108 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 108 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 108 G C 0.117 175.033 174.900 0.027 0.000 1.008 108 G CA -0.153 44.980 45.100 0.056 0.000 0.724 108 G HN 0.623 nan 8.290 nan 0.000 0.514 109 Q N 0.704 120.511 119.800 0.013 0.000 2.293 109 Q HA 0.410 4.750 4.340 0.000 0.000 0.251 109 Q C -1.856 174.100 176.000 -0.073 0.000 0.930 109 Q CA -1.508 54.213 55.803 -0.137 0.000 0.893 109 Q CB 1.068 29.540 28.738 -0.444 0.000 1.215 109 Q HN 0.292 nan 8.270 nan 0.000 0.425 110 P HA -0.025 nan 4.420 nan 0.000 0.267 110 P C -0.761 176.607 177.300 0.114 0.000 1.205 110 P CA 0.036 63.148 63.100 0.021 0.000 0.765 110 P CB 0.562 32.262 31.700 -0.001 0.000 0.828 111 K N 1.849 122.375 120.400 0.211 0.000 2.440 111 K HA 0.396 4.716 4.320 0.000 0.000 0.270 111 K C 0.303 177.053 176.600 0.249 0.000 0.980 111 K CA 0.158 56.630 56.287 0.308 0.000 0.953 111 K CB 0.265 32.895 32.500 0.217 0.000 0.925 111 K HN 0.638 nan 8.250 nan 0.000 0.497 112 A N 0.780 123.790 122.820 0.317 0.000 2.488 112 A HA 0.561 4.881 4.320 0.000 0.000 0.295 112 A C -0.782 176.903 177.584 0.168 0.000 1.045 112 A CA -0.635 51.527 52.037 0.208 0.000 0.703 112 A CB 1.399 20.501 19.000 0.169 0.000 1.271 112 A HN 0.690 nan 8.150 nan 0.000 0.400 113 A N 3.521 126.410 122.820 0.114 0.000 2.386 113 A HA 0.724 5.044 4.320 0.000 0.000 0.248 113 A C -2.264 175.319 177.584 -0.001 0.000 1.082 113 A CA -1.177 50.888 52.037 0.047 0.000 0.789 113 A CB -0.350 18.685 19.000 0.059 0.000 1.025 113 A HN 0.583 nan 8.150 nan 0.000 0.490 114 P HA 0.207 nan 4.420 nan 0.000 0.279 114 P C -0.594 176.713 177.300 0.012 0.000 1.239 114 P CA -0.139 62.969 63.100 0.013 0.000 0.789 114 P CB 1.002 32.611 31.700 -0.151 0.000 0.933 115 S N 1.231 116.959 115.700 0.047 0.000 2.489 115 S HA 0.345 4.815 4.470 0.000 0.000 0.277 115 S C 0.102 174.700 174.600 -0.003 0.000 1.230 115 S CA -0.509 57.699 58.200 0.014 0.000 1.053 115 S CB 0.434 63.648 63.200 0.022 0.000 0.955 115 S HN 0.205 nan 8.310 nan 0.000 0.488 116 V N 3.192 123.081 119.914 -0.042 0.000 2.448 116 V HA 0.635 4.755 4.120 0.000 0.000 0.295 116 V C 0.275 176.312 176.094 -0.096 0.000 1.025 116 V CA -0.682 61.574 62.300 -0.073 0.000 0.859 116 V CB 1.699 33.457 31.823 -0.109 0.000 0.988 116 V HN 0.886 nan 8.190 nan 0.000 0.431 117 T N 5.243 119.729 114.554 -0.113 0.000 2.824 117 T HA 0.724 5.074 4.350 0.000 0.000 0.282 117 T C -1.356 173.188 174.700 -0.261 0.000 0.993 117 T CA -0.514 61.458 62.100 -0.214 0.000 0.967 117 T CB 1.330 70.054 68.868 -0.240 0.000 0.960 117 T HN 0.491 nan 8.240 nan 0.000 0.441 118 L N 5.168 126.193 121.223 -0.331 0.000 2.356 118 L HA 0.772 5.112 4.340 0.000 0.000 0.277 118 L C -1.827 174.862 176.870 -0.301 0.000 0.996 118 L CA -0.690 54.030 54.840 -0.201 0.000 0.822 118 L CB 1.017 43.026 42.059 -0.082 0.000 1.256 118 L HN 0.679 nan 8.230 nan 0.000 0.413 119 F N 6.560 126.519 119.950 0.016 0.000 2.443 119 F HA 0.679 5.206 4.527 0.000 0.000 0.335 119 F C -1.879 173.895 175.800 -0.042 0.000 1.104 119 F CA -1.774 56.223 58.000 -0.004 0.000 1.013 119 F CB 1.303 40.289 39.000 -0.024 0.000 1.136 119 F HN 0.431 nan 8.300 nan 0.000 0.470 120 P HA 0.262 nan 4.420 nan 0.000 0.279 120 P C -2.773 174.387 177.300 -0.234 0.000 1.282 120 P CA -1.815 61.216 63.100 -0.115 0.000 0.788 120 P CB 0.089 31.820 31.700 0.051 0.000 1.139 121 P HA 0.047 nan 4.420 nan 0.000 0.268 121 P C 0.254 177.427 177.300 -0.212 0.000 1.204 121 P CA 0.290 63.129 63.100 -0.434 0.000 0.768 121 P CB 0.049 31.321 31.700 -0.713 0.000 0.842 122 S N 1.302 116.922 115.700 -0.132 0.000 2.593 122 S HA 0.106 4.576 4.470 0.000 0.000 0.269 122 S C 1.342 175.916 174.600 -0.043 0.000 1.334 122 S CA -0.207 57.953 58.200 -0.067 0.000 1.015 122 S CB 0.435 63.595 63.200 -0.067 0.000 0.912 122 S HN 0.313 nan 8.310 nan 0.000 0.541 123 S N 1.355 117.053 115.700 -0.004 0.000 2.370 123 S HA -0.130 4.340 4.470 0.000 0.000 0.226 123 S C 1.781 176.379 174.600 -0.003 0.000 1.033 123 S CA 1.749 59.957 58.200 0.013 0.000 1.011 123 S CB -0.663 62.553 63.200 0.025 0.000 0.852 123 S HN 0.837 nan 8.310 nan 0.000 0.457 124 E N 1.102 121.293 120.200 -0.015 0.000 2.085 124 E HA -0.168 4.182 4.350 0.000 0.000 0.194 124 E C 2.041 178.624 176.600 -0.028 0.000 0.994 124 E CA 1.246 57.634 56.400 -0.021 0.000 0.801 124 E CB -0.159 29.524 29.700 -0.028 0.000 0.743 124 E HN 0.606 nan 8.360 nan 0.000 0.453 125 E N 0.160 120.333 120.200 -0.045 0.000 2.046 125 E HA -0.137 4.213 4.350 0.000 0.000 0.190 125 E C 1.980 178.552 176.600 -0.045 0.000 0.982 125 E CA 0.644 57.011 56.400 -0.056 0.000 0.800 125 E CB -0.065 29.584 29.700 -0.086 0.000 0.756 125 E HN 0.193 nan 8.360 nan 0.000 0.449 126 L N 0.728 121.927 121.223 -0.039 0.000 2.127 126 L HA -0.241 4.099 4.340 0.000 0.000 0.211 126 L C 2.776 179.651 176.870 0.008 0.000 1.089 126 L CA 1.357 56.194 54.840 -0.004 0.000 0.757 126 L CB -0.377 41.703 42.059 0.035 0.000 0.899 126 L HN 0.279 nan 8.230 nan 0.000 0.434 127 Q N -0.337 119.465 119.800 0.003 0.000 2.170 127 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 127 Q C 1.989 177.988 176.000 -0.001 0.000 0.976 127 Q CA 1.408 57.214 55.803 0.005 0.000 0.858 127 Q CB -0.012 28.727 28.738 0.002 0.000 0.907 127 Q HN 0.552 nan 8.270 nan 0.000 0.433 128 A N 0.135 122.948 122.820 -0.010 0.000 2.251 128 A HA 0.033 4.353 4.320 0.000 0.000 0.209 128 A C -0.005 177.571 177.584 -0.012 0.000 1.187 128 A CA 0.197 52.226 52.037 -0.013 0.000 0.823 128 A CB 0.110 19.097 19.000 -0.022 0.000 0.846 128 A HN 0.538 nan 8.150 nan 0.000 0.486 129 N N -1.137 117.559 118.700 -0.006 0.000 2.815 129 N HA -0.128 4.612 4.740 0.000 0.000 0.248 129 N C -0.432 175.071 175.510 -0.011 0.000 1.110 129 N CA 1.366 54.416 53.050 0.000 0.000 0.699 129 N CB -1.214 37.276 38.487 0.004 0.000 1.040 129 N HN 0.643 nan 8.380 nan 0.000 0.555 130 K N -0.075 120.308 120.400 -0.029 0.000 2.466 130 K HA 0.861 5.181 4.320 0.000 0.000 0.260 130 K C -1.217 175.331 176.600 -0.087 0.000 1.011 130 K CA -0.397 55.859 56.287 -0.051 0.000 0.871 130 K CB 2.196 34.663 32.500 -0.055 0.000 1.404 130 K HN 0.175 nan 8.250 nan 0.000 0.450 131 A N 1.063 123.807 122.820 -0.126 0.000 2.466 131 A HA 0.528 4.848 4.320 0.000 0.000 0.284 131 A C -1.427 176.008 177.584 -0.247 0.000 1.049 131 A CA -0.610 51.291 52.037 -0.226 0.000 0.760 131 A CB 1.324 20.180 19.000 -0.241 0.000 1.274 131 A HN 0.454 nan 8.150 nan 0.000 0.412 132 T N 2.950 117.352 114.554 -0.253 0.000 2.841 132 T HA 0.552 4.902 4.350 0.000 0.000 0.285 132 T C -0.626 173.927 174.700 -0.245 0.000 0.991 132 T CA -0.400 61.576 62.100 -0.206 0.000 0.966 132 T CB 0.953 69.780 68.868 -0.069 0.000 0.962 132 T HN 0.385 nan 8.240 nan 0.000 0.438 133 L N 3.291 124.336 121.223 -0.297 0.000 2.326 133 L HA 0.559 4.899 4.340 0.000 0.000 0.278 133 L C -0.219 176.630 176.870 -0.036 0.000 1.092 133 L CA -0.340 54.387 54.840 -0.189 0.000 0.810 133 L CB 1.346 43.276 42.059 -0.216 0.000 1.153 133 L HN 0.435 nan 8.230 nan 0.000 0.439 134 V N 2.338 122.297 119.914 0.075 0.000 2.407 134 V HA 0.301 4.421 4.120 0.000 0.000 0.291 134 V C -0.585 175.557 176.094 0.080 0.000 1.018 134 V CA -0.623 61.654 62.300 -0.039 0.000 0.842 134 V CB 1.669 33.488 31.823 -0.007 0.000 0.996 134 V HN 0.856 nan 8.190 nan 0.000 0.426 135 c N 7.810 126.424 118.600 0.024 0.000 2.264 135 c HA 0.663 5.234 4.570 0.000 0.000 0.322 135 c C -0.224 173.827 174.090 -0.065 0.000 1.210 135 c CA -0.584 55.739 56.329 -0.010 0.000 1.539 135 c CB -0.967 41.485 42.510 -0.096 0.000 2.167 135 c HN 0.830 nan 8.230 nan 0.000 0.463 136 L N 7.270 128.477 121.223 -0.025 0.000 2.282 136 L HA 0.630 4.970 4.340 0.000 0.000 0.288 136 L C -0.347 176.536 176.870 0.021 0.000 1.033 136 L CA -0.318 54.531 54.840 0.016 0.000 0.807 136 L CB 1.210 43.315 42.059 0.076 0.000 1.209 136 L HN 0.513 nan 8.230 nan 0.000 0.423 137 I N 2.667 123.280 120.570 0.072 0.000 2.466 137 I HA 0.490 4.660 4.170 0.000 0.000 0.289 137 I C -0.216 176.052 176.117 0.252 0.000 1.026 137 I CA -0.064 61.309 61.300 0.120 0.000 1.078 137 I CB 1.987 40.035 38.000 0.080 0.000 1.249 137 I HN 0.648 nan 8.210 nan 0.000 0.429 138 S N 2.371 118.207 115.700 0.227 0.000 2.651 138 S HA 0.520 4.990 4.470 0.000 0.000 0.279 138 S C -0.666 174.020 174.600 0.143 0.000 1.148 138 S CA -0.856 57.439 58.200 0.157 0.000 0.837 138 S CB 1.931 65.174 63.200 0.072 0.000 1.138 138 S HN 0.681 nan 8.310 nan 0.000 0.478 139 D N 0.277 120.677 120.400 0.001 0.000 2.708 139 D HA -0.137 4.504 4.640 0.000 0.000 0.236 139 D C -0.455 175.887 176.300 0.070 0.000 1.146 139 D CA 1.294 55.294 54.000 -0.001 0.000 0.662 139 D CB -1.697 39.118 40.800 0.024 0.000 1.059 139 D HN 0.574 nan 8.370 nan 0.000 0.428 140 F N -1.104 118.867 119.950 0.034 0.000 2.458 140 F HA 0.733 5.261 4.527 0.000 0.000 0.330 140 F C -0.509 175.406 175.800 0.192 0.000 1.082 140 F CA -1.352 56.606 58.000 -0.069 0.000 0.995 140 F CB 1.405 40.161 39.000 -0.407 0.000 1.170 140 F HN -0.088 nan 8.300 nan 0.000 0.478 141 Y N 3.387 123.846 120.300 0.265 0.000 2.436 141 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 141 Y C -2.865 173.302 175.900 0.446 0.000 1.138 141 Y CA -2.324 55.989 58.100 0.355 0.000 1.042 141 Y CB 2.332 40.934 38.460 0.236 0.000 1.302 141 Y HN 0.537 nan 8.280 nan 0.000 0.439 142 P HA 0.179 nan 4.420 nan 0.000 0.277 142 P C 0.171 177.331 177.300 -0.235 0.000 1.276 142 P CA 0.009 62.657 63.100 -0.754 0.000 0.788 142 P CB 0.847 32.213 31.700 -0.558 0.000 1.114 143 G N -1.156 107.204 108.800 -0.732 0.000 3.474 143 G HA2 0.411 4.371 3.960 0.000 0.000 0.269 143 G HA3 0.411 4.371 3.960 0.000 0.000 0.269 143 G C 0.147 174.889 174.900 -0.263 0.000 1.339 143 G CA -0.068 44.429 45.100 -1.004 0.000 1.258 143 G HN 0.701 nan 8.290 nan 0.000 0.560 144 A N -0.279 122.518 122.820 -0.040 0.000 2.355 144 A HA 0.811 5.131 4.320 0.000 0.000 0.317 144 A C -1.175 176.397 177.584 -0.019 0.000 1.094 144 A CA -0.634 51.384 52.037 -0.031 0.000 0.764 144 A CB 2.491 21.438 19.000 -0.089 0.000 1.230 144 A HN 0.467 nan 8.150 nan 0.000 0.448 145 V N 1.266 121.121 119.914 -0.098 0.000 2.971 145 V HA 0.700 4.821 4.120 0.000 0.000 0.309 145 V C -0.485 175.528 176.094 -0.135 0.000 1.130 145 V CA -0.200 61.973 62.300 -0.213 0.000 0.964 145 V CB 2.741 34.217 31.823 -0.579 0.000 1.029 145 V HN 0.997 nan 8.190 nan 0.000 0.427 146 T N 3.964 118.440 114.554 -0.131 0.000 2.807 146 T HA 0.688 5.038 4.350 0.000 0.000 0.279 146 T C -1.063 173.568 174.700 -0.115 0.000 0.993 146 T CA -0.272 61.773 62.100 -0.092 0.000 0.970 146 T CB 1.498 70.324 68.868 -0.070 0.000 0.950 146 T HN 0.439 nan 8.240 nan 0.000 0.441 147 V N 2.792 122.653 119.914 -0.089 0.000 2.487 147 V HA 0.868 4.988 4.120 0.000 0.000 0.298 147 V C -0.228 175.804 176.094 -0.104 0.000 1.028 147 V CA -0.801 61.414 62.300 -0.143 0.000 0.860 147 V CB 1.523 33.266 31.823 -0.133 0.000 0.991 147 V HN 1.049 nan 8.190 nan 0.000 0.427 148 A N 4.187 126.895 122.820 -0.187 0.000 2.393 148 A HA 0.859 5.179 4.320 0.000 0.000 0.306 148 A C -1.668 175.814 177.584 -0.169 0.000 1.050 148 A CA -0.543 51.447 52.037 -0.078 0.000 0.724 148 A CB 1.050 20.027 19.000 -0.037 0.000 1.248 148 A HN 0.767 nan 8.150 nan 0.000 0.424 149 W N 1.844 123.160 121.300 0.027 0.000 2.570 149 W HA 0.645 5.305 4.660 0.000 0.000 0.337 149 W C -0.039 176.504 176.519 0.041 0.000 1.067 149 W CA -0.307 57.071 57.345 0.055 0.000 1.229 149 W CB 1.731 31.244 29.460 0.088 0.000 1.355 149 W HN 0.423 nan 8.180 nan 0.000 0.555 150 K N 1.822 122.392 120.400 0.284 0.000 2.422 150 K HA 0.778 5.098 4.320 0.000 0.000 0.251 150 K C -1.116 175.443 176.600 -0.069 0.000 0.933 150 K CA -1.092 55.251 56.287 0.093 0.000 0.798 150 K CB 1.939 34.450 32.500 0.019 0.000 1.238 150 K HN 0.471 nan 8.250 nan 0.000 0.428 151 A N 2.688 125.306 122.820 -0.337 0.000 2.267 151 A HA 0.491 4.811 4.320 0.000 0.000 0.315 151 A C -0.005 177.308 177.584 -0.451 0.000 1.297 151 A CA -0.211 51.236 52.037 -0.983 0.000 0.865 151 A CB 0.072 18.372 19.000 -1.167 0.000 1.165 151 A HN 0.819 nan 8.150 nan 0.000 0.513 152 D N 1.514 121.707 120.400 -0.345 0.000 4.072 152 D HA -0.220 4.420 4.640 0.000 0.000 0.146 152 D C 1.260 177.513 176.300 -0.079 0.000 0.777 152 D CA 2.316 56.249 54.000 -0.112 0.000 1.099 152 D CB -1.002 39.789 40.800 -0.015 0.000 0.497 152 D HN 0.520 nan 8.370 nan 0.000 0.483 153 S N -0.405 115.268 115.700 -0.044 0.000 2.556 153 S HA 0.206 4.676 4.470 0.000 0.000 0.216 153 S C 0.187 174.774 174.600 -0.023 0.000 0.970 153 S CA 0.025 58.208 58.200 -0.028 0.000 0.912 153 S CB 0.469 63.660 63.200 -0.016 0.000 0.790 153 S HN 0.297 nan 8.310 nan 0.000 0.504 154 S N 3.397 119.078 115.700 -0.032 0.000 2.489 154 S HA 0.468 4.938 4.470 0.000 0.000 0.291 154 S C -2.763 171.836 174.600 -0.001 0.000 1.151 154 S CA -1.269 56.925 58.200 -0.010 0.000 1.082 154 S CB 1.200 64.403 63.200 0.005 0.000 1.019 154 S HN 0.064 nan 8.310 nan 0.000 0.492 155 P HA 0.166 nan 4.420 nan 0.000 0.271 155 P C -0.700 176.641 177.300 0.067 0.000 1.220 155 P CA -0.397 62.734 63.100 0.052 0.000 0.768 155 P CB 0.454 32.181 31.700 0.045 0.000 0.848 156 V N 2.949 122.932 119.914 0.115 0.000 2.417 156 V HA 0.413 4.533 4.120 0.000 0.000 0.291 156 V C 0.826 176.990 176.094 0.117 0.000 1.024 156 V CA -0.289 62.078 62.300 0.112 0.000 0.861 156 V CB 1.472 33.377 31.823 0.138 0.000 0.985 156 V HN 0.458 nan 8.190 nan 0.000 0.436 157 K N 5.367 125.814 120.400 0.077 0.000 2.214 157 K HA 0.535 4.856 4.320 0.000 0.000 0.201 157 K C 0.972 177.596 176.600 0.041 0.000 1.049 157 K CA 0.771 57.098 56.287 0.066 0.000 0.978 157 K CB 0.155 32.685 32.500 0.051 0.000 0.842 157 K HN 0.977 nan 8.250 nan 0.000 0.474 158 A N 0.336 123.172 122.820 0.026 0.000 2.462 158 A HA 0.446 4.766 4.320 0.000 0.000 0.243 158 A C 0.924 178.487 177.584 -0.036 0.000 1.076 158 A CA 0.370 52.409 52.037 0.003 0.000 0.773 158 A CB -0.475 18.531 19.000 0.009 0.000 1.010 158 A HN 0.724 nan 8.150 nan 0.000 0.493 159 G N 0.005 108.776 108.800 -0.049 0.000 2.148 159 G HA2 -0.039 3.921 3.960 0.000 0.000 0.254 159 G HA3 -0.039 3.921 3.960 0.000 0.000 0.254 159 G C 0.383 175.200 174.900 -0.138 0.000 0.981 159 G CA 0.537 45.581 45.100 -0.093 0.000 0.670 159 G HN 2.278 nan 8.290 nan 0.000 0.528 160 V N -0.428 119.431 119.914 -0.092 0.000 2.407 160 V HA 0.799 4.919 4.120 0.000 0.000 0.278 160 V C -0.486 175.634 176.094 0.043 0.000 1.037 160 V CA -0.733 61.528 62.300 -0.065 0.000 0.900 160 V CB 1.607 33.439 31.823 0.016 0.000 0.983 160 V HN 0.227 nan 8.190 nan 0.000 0.459 161 E N 4.153 124.408 120.200 0.093 0.000 2.246 161 E HA 0.477 4.827 4.350 0.000 0.000 0.266 161 E C -1.013 175.725 176.600 0.230 0.000 0.880 161 E CA -0.457 56.019 56.400 0.126 0.000 0.762 161 E CB 2.253 31.995 29.700 0.070 0.000 1.180 161 E HN 0.788 nan 8.360 nan 0.000 0.416 162 T N 1.547 116.219 114.554 0.195 0.000 2.848 162 T HA 0.332 4.682 4.350 0.000 0.000 0.285 162 T C 0.258 175.058 174.700 0.165 0.000 0.995 162 T CA -0.733 61.492 62.100 0.209 0.000 0.970 162 T CB 1.474 70.447 68.868 0.174 0.000 0.976 162 T HN 0.515 nan 8.240 nan 0.000 0.441 163 T N 0.474 115.138 114.554 0.183 0.000 2.813 163 T HA 0.315 4.665 4.350 0.000 0.000 0.297 163 T C 0.622 175.400 174.700 0.130 0.000 1.036 163 T CA -0.494 61.696 62.100 0.150 0.000 1.044 163 T CB 0.672 69.639 68.868 0.166 0.000 0.993 163 T HN 0.455 nan 8.240 nan 0.000 0.535 164 T N 2.698 117.320 114.554 0.113 0.000 2.907 164 T HA 0.389 4.739 4.350 0.000 0.000 0.298 164 T C -2.350 172.439 174.700 0.148 0.000 1.017 164 T CA -1.361 60.804 62.100 0.109 0.000 1.118 164 T CB -0.066 68.853 68.868 0.085 0.000 0.948 164 T HN 0.543 nan 8.240 nan 0.000 0.531 165 P HA 0.206 nan 4.420 nan 0.000 0.268 165 P C -1.153 176.296 177.300 0.249 0.000 1.204 165 P CA -0.285 62.971 63.100 0.261 0.000 0.768 165 P CB 0.465 32.322 31.700 0.262 0.000 0.842 166 S N 1.544 117.384 115.700 0.234 0.000 2.513 166 S HA 0.466 4.937 4.470 0.000 0.000 0.299 166 S C -0.444 174.199 174.600 0.072 0.000 1.087 166 S CA -1.046 57.257 58.200 0.171 0.000 1.012 166 S CB 1.334 64.590 63.200 0.094 0.000 1.044 166 S HN 0.301 nan 8.310 nan 0.000 0.485 167 K N 2.259 122.628 120.400 -0.051 0.000 2.383 167 K HA 0.159 4.479 4.320 0.000 0.000 0.286 167 K C 0.103 176.552 176.600 -0.251 0.000 1.051 167 K CA -0.033 56.012 56.287 -0.403 0.000 0.974 167 K CB 0.330 32.612 32.500 -0.363 0.000 0.968 167 K HN 0.715 nan 8.250 nan 0.000 0.475 168 Q N 1.316 120.939 119.800 -0.295 0.000 2.318 168 Q HA 0.064 4.404 4.340 0.000 0.000 0.222 168 Q C 1.133 177.041 176.000 -0.153 0.000 1.003 168 Q CA -0.138 55.561 55.803 -0.173 0.000 0.936 168 Q CB 1.179 29.826 28.738 -0.152 0.000 1.204 168 Q HN 0.860 nan 8.270 nan 0.000 0.524 169 S N 0.284 115.926 115.700 -0.097 0.000 2.447 169 S HA -0.160 4.310 4.470 0.000 0.000 0.233 169 S C 1.072 175.627 174.600 -0.076 0.000 1.006 169 S CA 1.276 59.432 58.200 -0.074 0.000 0.957 169 S CB -0.369 62.802 63.200 -0.048 0.000 0.773 169 S HN 0.759 nan 8.310 nan 0.000 0.507 170 N N 1.574 120.221 118.700 -0.087 0.000 2.434 170 N HA 0.069 4.809 4.740 0.000 0.000 0.196 170 N C 0.232 175.673 175.510 -0.116 0.000 1.183 170 N CA 0.558 53.557 53.050 -0.085 0.000 0.849 170 N CB -1.215 37.230 38.487 -0.071 0.000 0.992 170 N HN 0.671 nan 8.380 nan 0.000 0.460 171 N N -1.924 116.688 118.700 -0.147 0.000 2.967 171 N HA -0.212 4.528 4.740 0.000 0.000 0.218 171 N C -0.757 174.618 175.510 -0.224 0.000 0.870 171 N CA 1.201 54.144 53.050 -0.178 0.000 1.030 171 N CB -0.652 37.758 38.487 -0.129 0.000 1.027 171 N HN 0.407 nan 8.380 nan 0.000 0.603 172 K N -0.076 120.212 120.400 -0.187 0.000 2.155 172 K HA 0.405 4.725 4.320 0.000 0.000 0.237 172 K C -0.602 175.752 176.600 -0.409 0.000 1.040 172 K CA 0.061 56.283 56.287 -0.108 0.000 0.912 172 K CB 0.379 32.857 32.500 -0.036 0.000 1.137 172 K HN 0.015 nan 8.250 nan 0.000 0.498 173 Y N -0.894 119.127 120.300 -0.464 0.000 2.562 173 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 173 Y C -0.275 175.090 175.900 -0.891 0.000 1.025 173 Y CA -0.950 56.732 58.100 -0.698 0.000 1.082 173 Y CB 2.210 40.129 38.460 -0.901 0.000 1.264 173 Y HN 0.606 nan 8.280 nan 0.000 0.478 174 A N 0.974 123.636 122.820 -0.263 0.000 2.454 174 A HA 1.000 5.320 4.320 0.000 0.000 0.302 174 A C -1.322 176.391 177.584 0.214 0.000 1.079 174 A CA -0.182 51.851 52.037 -0.006 0.000 0.731 174 A CB 1.410 20.421 19.000 0.018 0.000 1.299 174 A HN 1.067 nan 8.150 nan 0.000 0.413 175 A N 0.221 123.235 122.820 0.324 0.000 2.599 175 A HA 0.935 5.256 4.320 0.000 0.000 0.290 175 A C -0.507 177.188 177.584 0.185 0.000 1.101 175 A CA 0.113 52.310 52.037 0.267 0.000 0.674 175 A CB 1.032 20.220 19.000 0.314 0.000 1.277 175 A HN 2.261 nan 8.150 nan 0.000 0.419 176 S N -0.550 115.247 115.700 0.163 0.000 2.556 176 S HA 0.847 5.317 4.470 0.000 0.000 0.271 176 S C -0.730 173.951 174.600 0.135 0.000 1.135 176 S CA -0.487 57.770 58.200 0.095 0.000 0.858 176 S CB 1.610 64.857 63.200 0.079 0.000 1.114 176 S HN 1.610 nan 8.310 nan 0.000 0.468 177 S N 0.370 116.103 115.700 0.055 0.000 2.547 177 S HA 0.734 5.204 4.470 0.000 0.000 0.281 177 S C -2.062 172.657 174.600 0.198 0.000 1.118 177 S CA -0.540 57.822 58.200 0.270 0.000 0.947 177 S CB 0.658 64.078 63.200 0.368 0.000 1.053 177 S HN 0.617 nan 8.310 nan 0.000 0.482 178 Y N 2.893 123.326 120.300 0.221 0.000 2.376 178 Y HA 0.625 5.176 4.550 0.000 0.000 0.340 178 Y C -0.451 175.287 175.900 -0.269 0.000 0.965 178 Y CA -0.982 57.129 58.100 0.018 0.000 1.078 178 Y CB 1.700 40.151 38.460 -0.016 0.000 1.193 178 Y HN 0.511 nan 8.280 nan 0.000 0.452 179 L N 2.885 123.801 121.223 -0.512 0.000 2.305 179 L HA 0.578 4.918 4.340 0.000 0.000 0.284 179 L C -0.584 176.029 176.870 -0.428 0.000 1.013 179 L CA -0.248 54.137 54.840 -0.758 0.000 0.819 179 L CB 1.380 42.489 42.059 -1.583 0.000 1.227 179 L HN 0.496 nan 8.230 nan 0.000 0.417 180 S N 6.239 121.772 115.700 -0.279 0.000 2.439 180 S HA 0.666 5.136 4.470 0.000 0.000 0.282 180 S C -0.243 174.244 174.600 -0.189 0.000 1.170 180 S CA -0.382 57.700 58.200 -0.197 0.000 1.054 180 S CB 0.122 63.246 63.200 -0.127 0.000 0.956 180 S HN 0.538 nan 8.310 nan 0.000 0.490 181 L N 2.224 123.333 121.223 -0.190 0.000 2.303 181 L HA 0.605 4.945 4.340 0.000 0.000 0.266 181 L C 0.773 177.609 176.870 -0.057 0.000 1.011 181 L CA -1.128 53.638 54.840 -0.123 0.000 0.818 181 L CB 1.633 43.592 42.059 -0.167 0.000 1.326 181 L HN 0.532 nan 8.230 nan 0.000 0.435 182 T N -3.028 111.530 114.554 0.007 0.000 2.899 182 T HA 0.231 4.581 4.350 0.000 0.000 0.295 182 T C -2.008 172.743 174.700 0.086 0.000 1.033 182 T CA -1.558 60.563 62.100 0.035 0.000 1.084 182 T CB 1.228 70.127 68.868 0.052 0.000 0.979 182 T HN 0.329 nan 8.240 nan 0.000 0.532 183 P HA -0.094 nan 4.420 nan 0.000 0.217 183 P C 1.126 178.541 177.300 0.191 0.000 1.148 183 P CA 1.042 64.234 63.100 0.154 0.000 0.828 183 P CB 0.086 31.848 31.700 0.102 0.000 0.783 184 E N -0.801 119.478 120.200 0.133 0.000 2.107 184 E HA -0.133 4.217 4.350 0.000 0.000 0.191 184 E C 2.144 178.841 176.600 0.162 0.000 0.982 184 E CA 0.981 57.451 56.400 0.117 0.000 0.809 184 E CB -0.697 29.049 29.700 0.077 0.000 0.756 184 E HN 0.382 nan 8.360 nan 0.000 0.459 185 Q N -0.544 119.382 119.800 0.210 0.000 2.079 185 Q HA -0.134 4.207 4.340 0.000 0.000 0.200 185 Q C 1.907 178.194 176.000 0.478 0.000 0.974 185 Q CA 1.088 57.091 55.803 0.334 0.000 0.840 185 Q CB -0.322 28.577 28.738 0.268 0.000 0.898 185 Q HN 0.490 nan 8.270 nan 0.000 0.430 186 W N 1.704 123.078 121.300 0.124 0.000 2.335 186 W HA -0.202 4.459 4.660 0.000 0.000 0.311 186 W C 1.220 177.858 176.519 0.199 0.000 1.213 186 W CA 0.991 58.391 57.345 0.092 0.000 1.274 186 W CB 0.135 29.579 29.460 -0.028 0.000 1.148 186 W HN -0.023 nan 8.180 nan 0.000 0.498 187 K N 0.479 120.879 120.400 -0.000 0.000 2.418 187 K HA -0.053 4.267 4.320 0.000 0.000 0.195 187 K C 1.981 178.521 176.600 -0.101 0.000 1.035 187 K CA 1.290 57.477 56.287 -0.166 0.000 1.003 187 K CB -0.154 32.330 32.500 -0.027 0.000 0.793 187 K HN 0.234 nan 8.250 nan 0.000 0.494 188 S N -0.440 115.256 115.700 -0.006 0.000 2.503 188 S HA 0.033 4.503 4.470 0.000 0.000 0.217 188 S C 0.766 175.230 174.600 -0.226 0.000 0.999 188 S CA -0.247 57.891 58.200 -0.103 0.000 0.914 188 S CB -0.156 62.975 63.200 -0.115 0.000 0.782 188 S HN 0.194 nan 8.310 nan 0.000 0.520 189 H N 0.656 119.698 119.070 -0.048 0.000 2.525 189 H HA 0.421 4.977 4.556 0.000 0.000 0.340 189 H C 0.740 175.981 175.328 -0.145 0.000 1.168 189 H CA -0.756 55.236 56.048 -0.092 0.000 1.247 189 H CB 1.065 30.747 29.762 -0.133 0.000 1.568 189 H HN 0.078 nan 8.280 nan 0.000 0.536 190 R N 0.543 121.034 120.500 -0.016 0.000 2.148 190 R HA -0.032 4.308 4.340 0.000 0.000 0.223 190 R C 0.127 176.395 176.300 -0.054 0.000 1.088 190 R CA 0.756 56.823 56.100 -0.055 0.000 0.985 190 R CB 0.276 30.552 30.300 -0.040 0.000 0.880 190 R HN 0.701 nan 8.270 nan 0.000 0.451 191 S N -2.331 113.355 115.700 -0.022 0.000 2.611 191 S HA 0.359 4.830 4.470 0.000 0.000 0.270 191 S C -1.492 173.153 174.600 0.075 0.000 1.131 191 S CA -1.021 57.212 58.200 0.056 0.000 0.826 191 S CB 0.995 64.227 63.200 0.053 0.000 1.095 191 S HN 0.090 nan 8.310 nan 0.000 0.461 192 Y N 0.202 120.612 120.300 0.184 0.000 2.524 192 Y HA 0.755 5.305 4.550 0.000 0.000 0.344 192 Y C 0.248 176.278 175.900 0.217 0.000 1.012 192 Y CA -0.527 57.711 58.100 0.231 0.000 1.068 192 Y CB 2.787 41.466 38.460 0.365 0.000 1.249 192 Y HN 0.829 nan 8.280 nan 0.000 0.468 193 S N 1.139 117.037 115.700 0.330 0.000 2.521 193 S HA 0.342 4.813 4.470 0.000 0.000 0.295 193 S C -1.486 173.128 174.600 0.023 0.000 1.098 193 S CA -0.631 57.657 58.200 0.146 0.000 0.999 193 S CB 1.421 64.647 63.200 0.043 0.000 1.034 193 S HN 0.728 nan 8.310 nan 0.000 0.483 194 c N 4.470 122.932 118.600 -0.230 0.000 2.255 194 c HA 0.490 5.061 4.570 0.000 0.000 0.326 194 c C -0.424 173.416 174.090 -0.417 0.000 1.258 194 c CA -0.348 55.566 56.329 -0.691 0.000 1.676 194 c CB -0.794 41.237 42.510 -0.797 0.000 2.314 194 c HN 0.809 nan 8.230 nan 0.000 0.509 195 Q N 4.671 124.231 119.800 -0.400 0.000 2.368 195 Q HA 0.475 4.815 4.340 0.000 0.000 0.263 195 Q C -0.618 175.232 176.000 -0.249 0.000 1.009 195 Q CA -0.316 55.340 55.803 -0.246 0.000 0.818 195 Q CB 2.082 30.725 28.738 -0.158 0.000 1.239 195 Q HN 0.682 nan 8.270 nan 0.000 0.464 196 V N 2.111 121.895 119.914 -0.216 0.000 2.417 196 V HA 0.542 4.662 4.120 0.000 0.000 0.291 196 V C -0.779 175.226 176.094 -0.148 0.000 1.024 196 V CA 0.021 62.199 62.300 -0.204 0.000 0.861 196 V CB 1.722 33.399 31.823 -0.243 0.000 0.985 196 V HN 0.706 nan 8.190 nan 0.000 0.436 197 T N 6.947 121.424 114.554 -0.128 0.000 2.770 197 T HA 0.419 4.769 4.350 0.000 0.000 0.283 197 T C -0.729 173.938 174.700 -0.055 0.000 0.988 197 T CA -0.052 61.999 62.100 -0.081 0.000 0.957 197 T CB 0.109 68.932 68.868 -0.075 0.000 0.930 197 T HN 0.853 nan 8.240 nan 0.000 0.443 198 H N 3.244 122.226 119.070 -0.147 0.000 2.762 198 H HA 0.207 4.763 4.556 0.000 0.000 0.310 198 H C -0.451 174.829 175.328 -0.081 0.000 1.004 198 H CA -0.448 55.514 56.048 -0.143 0.000 1.267 198 H CB 0.564 30.233 29.762 -0.155 0.000 1.437 198 H HN 0.547 nan 8.280 nan 0.000 0.498 199 E N 3.291 123.277 120.200 -0.357 0.000 2.297 199 E HA -0.190 4.160 4.350 0.000 0.000 0.228 199 E C 1.085 177.605 176.600 -0.134 0.000 1.213 199 E CA 1.308 57.543 56.400 -0.275 0.000 0.712 199 E CB -1.705 27.779 29.700 -0.360 0.000 1.202 199 E HN 1.152 nan 8.360 nan 0.000 0.376 200 G N -1.304 107.436 108.800 -0.099 0.000 2.179 200 G HA2 -0.341 3.620 3.960 0.000 0.000 0.260 200 G HA3 -0.341 3.620 3.960 0.000 0.000 0.260 200 G C 0.314 175.189 174.900 -0.042 0.000 0.977 200 G CA 0.588 45.651 45.100 -0.061 0.000 0.641 200 G HN 0.906 nan 8.290 nan 0.000 0.533 201 S N 0.491 116.171 115.700 -0.032 0.000 2.456 201 S HA 0.664 5.135 4.470 0.000 0.000 0.316 201 S C 0.193 174.785 174.600 -0.013 0.000 1.089 201 S CA 0.371 58.565 58.200 -0.011 0.000 1.101 201 S CB 1.077 64.287 63.200 0.015 0.000 0.995 201 S HN 0.395 nan 8.310 nan 0.000 0.468 202 T N 4.278 118.816 114.554 -0.027 0.000 2.799 202 T HA 0.466 4.816 4.350 0.000 0.000 0.286 202 T C -0.313 174.359 174.700 -0.046 0.000 0.973 202 T CA -0.428 61.645 62.100 -0.045 0.000 1.035 202 T CB 1.174 70.010 68.868 -0.053 0.000 0.932 202 T HN 0.645 nan 8.240 nan 0.000 0.469 203 V N 2.797 122.672 119.914 -0.065 0.000 2.513 203 V HA 0.691 4.811 4.120 0.000 0.000 0.299 203 V C -0.684 175.352 176.094 -0.097 0.000 1.035 203 V CA -0.606 61.653 62.300 -0.069 0.000 0.889 203 V CB 1.792 33.580 31.823 -0.058 0.000 0.988 203 V HN 0.881 nan 8.190 nan 0.000 0.440 204 E N 3.983 124.132 120.200 -0.085 0.000 2.248 204 E HA 0.545 4.895 4.350 0.000 0.000 0.267 204 E C -1.452 175.097 176.600 -0.085 0.000 0.877 204 E CA -0.934 55.409 56.400 -0.095 0.000 0.759 204 E CB 2.032 31.690 29.700 -0.070 0.000 1.182 204 E HN 0.642 nan 8.360 nan 0.000 0.418 205 K N 1.496 121.835 120.400 -0.101 0.000 2.375 205 K HA 0.548 4.868 4.320 0.000 0.000 0.249 205 K C -1.043 175.539 176.600 -0.030 0.000 0.942 205 K CA -0.700 55.542 56.287 -0.073 0.000 0.806 205 K CB 2.228 34.667 32.500 -0.102 0.000 1.227 205 K HN 0.455 nan 8.250 nan 0.000 0.430 206 T N 0.721 115.281 114.554 0.011 0.000 2.886 206 T HA 0.573 4.923 4.350 0.000 0.000 0.292 206 T C -0.605 174.162 174.700 0.111 0.000 1.012 206 T CA -0.747 61.397 62.100 0.074 0.000 0.982 206 T CB 1.581 70.480 68.868 0.052 0.000 1.018 206 T HN 0.374 nan 8.240 nan 0.000 0.451 207 V N -0.537 119.503 119.914 0.210 0.000 3.040 207 V HA 1.088 5.208 4.120 0.000 0.000 0.312 207 V C -0.722 175.578 176.094 0.343 0.000 1.115 207 V CA -1.294 61.169 62.300 0.272 0.000 0.998 207 V CB 1.536 33.552 31.823 0.321 0.000 1.042 207 V HN 1.177 nan 8.190 nan 0.000 0.433 208 A N 2.198 125.200 122.820 0.303 0.000 2.498 208 A HA 0.996 5.316 4.320 0.000 0.000 0.298 208 A C -3.147 174.478 177.584 0.067 0.000 1.075 208 A CA -1.877 50.217 52.037 0.094 0.000 0.714 208 A CB 1.692 20.710 19.000 0.031 0.000 1.299 208 A HN 0.764 nan 8.150 nan 0.000 0.407 209 P HA 0.198 nan 4.420 nan 0.000 0.266 209 P C 0.389 177.695 177.300 0.009 0.000 1.215 209 P CA 0.376 63.333 63.100 -0.239 0.000 0.763 209 P CB 0.281 31.608 31.700 -0.622 0.000 0.806 210 T N 0.207 114.853 114.554 0.152 0.000 2.923 210 T HA -0.070 4.280 4.350 0.000 0.000 0.304 210 T C 0.834 175.568 174.700 0.057 0.000 1.044 210 T CA -0.400 61.767 62.100 0.112 0.000 1.141 210 T CB 0.417 69.366 68.868 0.134 0.000 1.023 210 T HN 0.549 nan 8.240 nan 0.000 0.533 211 E N 1.589 121.813 120.200 0.041 0.000 2.320 211 E HA 0.239 4.589 4.350 0.000 0.000 0.234 211 E C -0.368 176.251 176.600 0.033 0.000 1.290 211 E CA -0.666 55.749 56.400 0.026 0.000 1.545 211 E CB -0.713 28.995 29.700 0.015 0.000 1.379 211 E HN 0.571 nan 8.360 nan 0.000 0.437 212 C N 0.000 119.327 119.300 0.045 0.000 2.653 212 C HA 0.000 4.460 4.460 0.000 0.000 0.325 212 C CA 0.000 59.045 59.018 0.044 0.000 1.963 212 C CB 0.000 27.770 27.740 0.050 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568