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 3nt3_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDDAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.031 0.000 1.382 3 E CA 0.000 56.419 56.400 0.031 0.000 0.976 3 E CB 0.000 29.728 29.700 0.047 0.000 0.812 4 L N 0.627 121.871 121.223 0.035 0.000 2.162 4 L HA 0.176 4.515 4.340 -0.000 0.000 0.205 4 L C 0.925 177.755 176.870 -0.067 0.000 1.086 4 L CA 0.678 55.518 54.840 0.000 0.000 0.778 4 L CB 0.197 42.276 42.059 0.033 0.000 0.928 4 L HN 0.329 nan 8.230 nan 0.000 0.446 5 I N 1.510 122.055 120.570 -0.042 0.000 2.287 5 I HA 0.163 4.332 4.170 -0.000 0.000 0.290 5 I C 0.270 176.453 176.117 0.110 0.000 1.069 5 I CA -0.106 61.142 61.300 -0.086 0.000 1.237 5 I CB 0.487 38.384 38.000 -0.172 0.000 1.418 5 I HN 0.107 nan 8.210 nan 0.000 0.481 6 K N 3.954 124.393 120.400 0.065 0.000 2.117 6 K HA 0.141 4.460 4.320 -0.000 0.000 0.240 6 K C 1.239 177.967 176.600 0.213 0.000 1.031 6 K CA -0.576 55.785 56.287 0.123 0.000 0.909 6 K CB 1.393 33.933 32.500 0.068 0.000 1.097 6 K HN 0.448 nan 8.250 nan 0.000 0.492 7 E N 0.865 121.168 120.200 0.172 0.000 2.118 7 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 7 E C -0.297 176.400 176.600 0.162 0.000 0.992 7 E CA 1.139 57.655 56.400 0.193 0.000 0.804 7 E CB 0.244 29.999 29.700 0.091 0.000 0.741 7 E HN 0.347 nan 8.360 nan 0.000 0.458 8 N N 0.355 119.124 118.700 0.116 0.000 2.321 8 N HA 0.242 4.982 4.740 -0.000 0.000 0.299 8 N C -0.735 174.832 175.510 0.095 0.000 1.048 8 N CA -0.253 52.854 53.050 0.095 0.000 0.836 8 N CB 1.661 40.191 38.487 0.072 0.000 1.269 8 N HN 0.021 nan 8.380 nan 0.000 0.486 9 M N 1.472 121.140 119.600 0.112 0.000 2.446 9 M HA 0.330 4.809 4.480 -0.000 0.000 0.294 9 M C -0.450 175.918 176.300 0.113 0.000 1.158 9 M CA -0.437 54.946 55.300 0.138 0.000 0.899 9 M CB 1.996 34.630 32.600 0.058 0.000 1.687 9 M HN 0.373 nan 8.290 nan 0.000 0.455 10 H N 2.966 122.107 119.070 0.118 0.000 2.525 10 H HA 0.739 5.294 4.556 -0.001 0.000 0.340 10 H C -0.307 175.044 175.328 0.038 0.000 1.168 10 H CA -0.535 55.553 56.048 0.066 0.000 1.247 10 H CB 2.295 32.070 29.762 0.022 0.000 1.568 10 H HN 0.574 nan 8.280 nan 0.000 0.536 11 M N 0.697 120.332 119.600 0.059 0.000 2.593 11 M HA 0.501 4.980 4.480 -0.000 0.000 0.290 11 M C -1.937 174.273 176.300 -0.150 0.000 1.244 11 M CA -0.771 54.451 55.300 -0.129 0.000 0.857 11 M CB 2.655 35.058 32.600 -0.329 0.000 1.738 11 M HN 0.463 nan 8.290 nan 0.000 0.461 12 K N 1.923 122.183 120.400 -0.233 0.000 2.422 12 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 12 K C -1.630 174.771 176.600 -0.331 0.000 0.933 12 K CA -0.752 55.393 56.287 -0.236 0.000 0.798 12 K CB 3.389 35.794 32.500 -0.159 0.000 1.238 12 K HN 0.822 nan 8.250 nan 0.000 0.428 13 L N 2.300 123.298 121.223 -0.375 0.000 2.388 13 L HA 0.578 4.917 4.340 -0.000 0.000 0.264 13 L C -1.868 174.708 176.870 -0.490 0.000 0.998 13 L CA -0.701 54.016 54.840 -0.205 0.000 0.817 13 L CB 1.391 43.557 42.059 0.179 0.000 1.338 13 L HN 0.587 nan 8.230 nan 0.000 0.414 14 Y N 4.867 125.255 120.300 0.148 0.000 2.361 14 Y HA 0.600 5.149 4.550 -0.000 0.000 0.337 14 Y C -0.167 175.776 175.900 0.072 0.000 0.965 14 Y CA -0.594 57.572 58.100 0.110 0.000 1.091 14 Y CB 2.006 40.509 38.460 0.071 0.000 1.182 14 Y HN 0.498 nan 8.280 nan 0.000 0.450 15 M N 3.551 123.264 119.600 0.188 0.000 2.395 15 M HA 0.532 5.012 4.480 -0.000 0.000 0.307 15 M C -1.625 174.679 176.300 0.006 0.000 1.091 15 M CA -0.367 54.971 55.300 0.064 0.000 0.919 15 M CB 2.368 34.980 32.600 0.021 0.000 1.662 15 M HN 0.872 nan 8.290 nan 0.000 0.440 16 E N 3.045 123.164 120.200 -0.135 0.000 2.317 16 E HA 0.835 5.185 4.350 -0.000 0.000 0.270 16 E C -1.250 175.009 176.600 -0.569 0.000 0.885 16 E CA -0.703 55.488 56.400 -0.347 0.000 0.760 16 E CB 2.566 32.158 29.700 -0.181 0.000 1.227 16 E HN 0.945 nan 8.360 nan 0.000 0.434 17 G N 0.687 108.810 108.800 -1.127 0.000 2.428 17 G HA2 0.473 4.433 3.960 -0.000 0.000 0.304 17 G HA3 0.473 4.433 3.960 -0.000 0.000 0.304 17 G C -1.222 173.159 174.900 -0.866 0.000 1.303 17 G CA -0.125 44.468 45.100 -0.846 0.000 0.825 17 G HN 0.624 nan 8.290 nan 0.000 0.484 18 T N -2.783 111.635 114.554 -0.226 0.000 2.933 18 T HA 0.689 5.039 4.350 -0.000 0.000 0.305 18 T C -1.408 173.382 174.700 0.149 0.000 1.092 18 T CA -0.704 61.439 62.100 0.072 0.000 1.008 18 T CB 1.894 70.808 68.868 0.076 0.000 1.102 18 T HN 1.100 nan 8.240 nan 0.000 0.469 19 V N 3.302 123.301 119.914 0.142 0.000 2.482 19 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 19 V C -0.183 175.900 176.094 -0.019 0.000 1.026 19 V CA -0.984 61.220 62.300 -0.160 0.000 0.856 19 V CB 1.052 32.301 31.823 -0.956 0.000 1.001 19 V HN 1.086 nan 8.190 nan 0.000 0.424 20 N N 4.108 122.831 118.700 0.038 0.000 2.714 20 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 20 N C 0.708 176.152 175.510 -0.110 0.000 1.014 20 N CA 1.253 54.331 53.050 0.047 0.000 0.735 20 N CB -1.172 37.390 38.487 0.126 0.000 0.924 20 N HN 0.929 nan 8.380 nan 0.000 0.540 21 N N -1.473 117.192 118.700 -0.057 0.000 2.741 21 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 21 N C -1.299 174.136 175.510 -0.125 0.000 1.112 21 N CA 1.283 54.281 53.050 -0.088 0.000 0.750 21 N CB -1.421 36.997 38.487 -0.115 0.000 1.119 21 N HN 0.730 nan 8.380 nan 0.000 0.561 22 H N 0.302 119.482 119.070 0.183 0.000 2.597 22 H HA 0.228 4.784 4.556 -0.000 0.000 0.303 22 H C 0.306 175.861 175.328 0.380 0.000 1.057 22 H CA -0.621 55.590 56.048 0.272 0.000 1.261 22 H CB 0.597 30.553 29.762 0.322 0.000 1.397 22 H HN 0.204 nan 8.280 nan 0.000 0.461 23 H N 4.906 124.164 119.070 0.314 0.000 2.582 23 H HA 0.201 4.757 4.556 -0.000 0.000 0.345 23 H C -0.720 174.813 175.328 0.341 0.000 1.104 23 H CA -0.275 55.898 56.048 0.207 0.000 1.390 23 H CB 0.527 30.338 29.762 0.083 0.000 1.461 23 H HN 0.636 nan 8.280 nan 0.000 0.551 24 F N 1.101 120.840 119.950 -0.353 0.000 2.686 24 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 24 F C -1.773 173.894 175.800 -0.221 0.000 1.128 24 F CA -1.178 56.750 58.000 -0.119 0.000 0.946 24 F CB 1.419 40.455 39.000 0.060 0.000 1.336 24 F HN 0.266 nan 8.300 nan 0.000 0.457 25 K N 1.384 121.866 120.400 0.136 0.000 2.422 25 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 25 K C -1.816 174.977 176.600 0.321 0.000 0.933 25 K CA -0.693 55.672 56.287 0.131 0.000 0.798 25 K CB 2.397 34.968 32.500 0.119 0.000 1.238 25 K HN 0.851 nan 8.250 nan 0.000 0.428 26 C N 0.840 120.344 119.300 0.340 0.000 2.779 26 C HA 0.709 5.169 4.460 -0.000 0.000 0.314 26 C C -0.055 175.119 174.990 0.307 0.000 1.231 26 C CA -0.623 58.622 59.018 0.377 0.000 1.652 26 C CB 1.729 29.812 27.740 0.573 0.000 2.198 26 C HN 0.930 nan 8.230 nan 0.000 0.483 27 T N -0.562 114.146 114.554 0.256 0.000 2.906 27 T HA 0.886 5.235 4.350 -0.000 0.000 0.295 27 T C -0.661 174.115 174.700 0.127 0.000 1.061 27 T CA -0.365 61.821 62.100 0.144 0.000 1.000 27 T CB 1.706 70.631 68.868 0.095 0.000 1.103 27 T HN 1.120 nan 8.240 nan 0.000 0.486 28 S N 0.437 116.159 115.700 0.037 0.000 2.607 28 S HA 0.831 5.300 4.470 -0.000 0.000 0.273 28 S C -1.562 173.011 174.600 -0.045 0.000 1.148 28 S CA -1.007 57.207 58.200 0.023 0.000 0.833 28 S CB 1.952 65.200 63.200 0.079 0.000 1.130 28 S HN 1.164 nan 8.310 nan 0.000 0.470 29 E N -0.011 120.173 120.200 -0.027 0.000 2.367 29 E HA 0.894 5.244 4.350 -0.000 0.000 0.273 29 E C -0.035 176.551 176.600 -0.023 0.000 0.903 29 E CA -0.860 55.523 56.400 -0.027 0.000 0.764 29 E CB 1.380 31.081 29.700 0.003 0.000 1.252 29 E HN 1.124 nan 8.360 nan 0.000 0.446 30 G N 0.301 109.085 108.800 -0.026 0.000 2.494 30 G HA2 0.586 4.546 3.960 -0.000 0.000 0.308 30 G HA3 0.586 4.546 3.960 -0.000 0.000 0.308 30 G C -1.608 173.232 174.900 -0.100 0.000 1.263 30 G CA -0.455 44.608 45.100 -0.062 0.000 0.840 30 G HN 0.823 nan 8.290 nan 0.000 0.479 31 E N -1.161 118.913 120.200 -0.211 0.000 2.423 31 E HA 0.693 5.043 4.350 -0.000 0.000 0.280 31 E C -0.431 175.985 176.600 -0.307 0.000 1.030 31 E CA -0.368 55.846 56.400 -0.309 0.000 0.812 31 E CB 1.442 30.846 29.700 -0.494 0.000 1.313 31 E HN 1.865 nan 8.360 nan 0.000 0.456 32 G N 0.220 108.931 108.800 -0.149 0.000 2.548 32 G HA2 0.474 4.433 3.960 -0.000 0.000 0.301 32 G HA3 0.474 4.433 3.960 -0.000 0.000 0.301 32 G C -1.542 173.532 174.900 0.290 0.000 1.349 32 G CA -0.885 44.185 45.100 -0.049 0.000 0.792 32 G HN 0.216 nan 8.290 nan 0.000 0.481 33 K N 1.084 121.658 120.400 0.291 0.000 2.473 33 K HA 0.349 4.668 4.320 -0.000 0.000 0.246 33 K C -2.174 174.560 176.600 0.223 0.000 1.011 33 K CA -1.841 54.586 56.287 0.233 0.000 0.984 33 K CB 2.381 34.976 32.500 0.157 0.000 1.250 33 K HN 0.044 nan 8.250 nan 0.000 0.454 34 P HA -0.091 nan 4.420 nan 0.000 0.220 34 P C 0.560 177.651 177.300 -0.348 0.000 1.148 34 P CA 1.145 64.033 63.100 -0.354 0.000 0.803 34 P CB 0.084 31.306 31.700 -0.798 0.000 0.782 35 Y N -0.973 119.346 120.300 0.033 0.000 2.500 35 Y HA 0.101 4.651 4.550 -0.000 0.000 0.270 35 Y C 1.953 177.884 175.900 0.051 0.000 1.134 35 Y CA 0.473 58.597 58.100 0.041 0.000 1.293 35 Y CB -0.363 38.113 38.460 0.026 0.000 1.063 35 Y HN 0.032 nan 8.280 nan 0.000 0.534 36 E N -0.650 119.651 120.200 0.168 0.000 2.452 36 E HA 0.148 4.498 4.350 -0.000 0.000 0.197 36 E C 1.433 178.083 176.600 0.084 0.000 1.022 36 E CA 0.449 56.920 56.400 0.118 0.000 0.890 36 E CB 0.276 30.044 29.700 0.112 0.000 0.918 36 E HN 0.435 nan 8.360 nan 0.000 0.496 37 G N 2.516 111.365 108.800 0.082 0.000 2.160 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 37 G C 0.300 175.220 174.900 0.034 0.000 1.022 37 G CA 0.688 45.823 45.100 0.058 0.000 0.741 37 G HN 0.328 nan 8.290 nan 0.000 0.508 38 T N -2.554 112.033 114.554 0.056 0.000 2.912 38 T HA 0.805 5.155 4.350 -0.000 0.000 0.288 38 T C -0.583 174.024 174.700 -0.156 0.000 1.030 38 T CA 0.178 62.237 62.100 -0.068 0.000 1.020 38 T CB 2.482 71.373 68.868 0.038 0.000 1.056 38 T HN 1.419 nan 8.240 nan 0.000 0.480 39 Q N 0.055 119.606 119.800 -0.414 0.000 2.594 39 Q HA 0.593 4.933 4.340 -0.000 0.000 0.278 39 Q C -1.801 173.952 176.000 -0.412 0.000 0.961 39 Q CA -1.036 54.478 55.803 -0.481 0.000 0.844 39 Q CB 1.480 29.747 28.738 -0.784 0.000 1.475 39 Q HN 0.592 nan 8.270 nan 0.000 0.389 40 T N 2.449 116.849 114.554 -0.256 0.000 2.861 40 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 40 T C -0.787 173.826 174.700 -0.145 0.000 1.003 40 T CA -0.685 61.344 62.100 -0.118 0.000 0.977 40 T CB 1.198 70.062 68.868 -0.006 0.000 0.996 40 T HN 0.471 nan 8.240 nan 0.000 0.448 41 M N 2.583 122.112 119.600 -0.119 0.000 2.395 41 M HA 0.462 4.941 4.480 -0.000 0.000 0.307 41 M C -0.494 175.712 176.300 -0.156 0.000 1.091 41 M CA -0.568 54.662 55.300 -0.117 0.000 0.919 41 M CB 2.352 34.896 32.600 -0.093 0.000 1.662 41 M HN 0.437 nan 8.290 nan 0.000 0.440 42 R N 3.054 123.477 120.500 -0.128 0.000 2.265 42 R HA 0.716 5.056 4.340 -0.000 0.000 0.328 42 R C -0.826 175.354 176.300 -0.200 0.000 0.969 42 R CA -0.315 55.682 56.100 -0.171 0.000 0.832 42 R CB 1.220 31.541 30.300 0.036 0.000 1.139 42 R HN 0.591 nan 8.270 nan 0.000 0.457 43 I N 2.735 123.052 120.570 -0.421 0.000 2.474 43 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 43 I C -0.231 175.761 176.117 -0.209 0.000 1.005 43 I CA -0.779 60.340 61.300 -0.302 0.000 1.113 43 I CB 1.930 39.632 38.000 -0.497 0.000 1.289 43 I HN 0.303 nan 8.210 nan 0.000 0.436 44 K N 4.702 125.119 120.400 0.029 0.000 2.270 44 K HA 0.562 4.881 4.320 -0.000 0.000 0.255 44 K C -1.148 175.552 176.600 0.167 0.000 0.936 44 K CA -0.805 55.554 56.287 0.119 0.000 0.809 44 K CB 2.699 35.296 32.500 0.162 0.000 1.131 44 K HN 0.253 nan 8.250 nan 0.000 0.427 45 V N 4.043 124.052 119.914 0.157 0.000 2.405 45 V HA 0.001 4.121 4.120 -0.000 0.000 0.264 45 V C 1.035 177.230 176.094 0.167 0.000 1.048 45 V CA -0.118 62.301 62.300 0.198 0.000 0.966 45 V CB 0.826 32.740 31.823 0.151 0.000 1.015 45 V HN 0.749 nan 8.190 nan 0.000 0.477 46 V N 1.048 121.077 119.914 0.191 0.000 3.644 46 V HA 0.470 4.590 4.120 -0.000 0.000 0.267 46 V C 0.482 176.668 176.094 0.154 0.000 1.277 46 V CA 0.475 62.870 62.300 0.158 0.000 1.096 46 V CB 0.418 32.336 31.823 0.159 0.000 0.828 46 V HN 0.745 nan 8.190 nan 0.000 0.446 47 E N 0.167 120.478 120.200 0.185 0.000 2.343 47 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 47 E C 0.475 177.213 176.600 0.231 0.000 0.910 47 E CA 0.190 56.704 56.400 0.190 0.000 0.757 47 E CB 1.805 31.629 29.700 0.208 0.000 1.218 47 E HN 0.661 nan 8.360 nan 0.000 0.435 48 G N 2.380 111.306 108.800 0.210 0.000 2.148 48 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 48 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 48 G C 0.500 175.486 174.900 0.144 0.000 0.981 48 G CA 0.292 45.527 45.100 0.225 0.000 0.670 48 G HN 0.702 nan 8.290 nan 0.000 0.528 49 G N 0.331 109.192 108.800 0.102 0.000 2.476 49 G HA2 0.656 4.616 3.960 -0.000 0.000 0.269 49 G HA3 0.656 4.616 3.960 -0.000 0.000 0.269 49 G C -1.096 173.812 174.900 0.014 0.000 1.195 49 G CA -0.322 44.798 45.100 0.033 0.000 0.843 49 G HN 0.345 nan 8.290 nan 0.000 0.545 50 P HA 0.208 nan 4.420 nan 0.000 0.275 50 P C -0.113 177.096 177.300 -0.153 0.000 1.227 50 P CA -0.357 62.695 63.100 -0.080 0.000 0.781 50 P CB 1.113 32.766 31.700 -0.080 0.000 0.906 51 L N 4.815 125.872 121.223 -0.276 0.000 2.455 51 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 51 L C -1.272 175.270 176.870 -0.547 0.000 1.174 51 L CA -1.368 53.129 54.840 -0.573 0.000 0.869 51 L CB 0.045 41.441 42.059 -1.105 0.000 1.130 51 L HN 0.301 nan 8.230 nan 0.000 0.474 52 P HA 0.120 nan 4.420 nan 0.000 0.236 52 P C -0.953 176.278 177.300 -0.114 0.000 1.709 52 P CA 0.113 63.047 63.100 -0.277 0.000 0.942 52 P CB -0.425 31.047 31.700 -0.381 0.000 1.615 53 F N -3.457 116.382 119.950 -0.185 0.000 2.741 53 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 53 F C -1.077 174.631 175.800 -0.153 0.000 1.149 53 F CA -2.218 55.669 58.000 -0.188 0.000 0.930 53 F CB 0.350 39.192 39.000 -0.262 0.000 1.312 53 F HN -0.169 nan 8.300 nan 0.000 0.450 54 A N 1.719 124.600 122.820 0.100 0.000 2.515 54 A HA 0.208 4.528 4.320 -0.000 0.000 0.263 54 A C 0.595 178.255 177.584 0.126 0.000 1.096 54 A CA -0.115 51.953 52.037 0.052 0.000 0.769 54 A CB -0.743 18.267 19.000 0.017 0.000 1.040 54 A HN 0.974 nan 8.150 nan 0.000 0.505 55 F N 2.133 122.036 119.950 -0.078 0.000 2.202 55 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 55 F C 1.595 177.478 175.800 0.138 0.000 1.082 55 F CA 2.315 60.303 58.000 -0.020 0.000 1.313 55 F CB 0.112 39.061 39.000 -0.085 0.000 1.024 55 F HN 0.710 nan 8.300 nan 0.000 0.495 56 D N 0.834 121.406 120.400 0.287 0.000 2.203 56 D HA -0.240 4.399 4.640 -0.000 0.000 0.199 56 D C 2.225 178.815 176.300 0.483 0.000 0.997 56 D CA 1.908 56.110 54.000 0.337 0.000 0.863 56 D CB -0.531 40.277 40.800 0.013 0.000 0.928 56 D HN 0.602 nan 8.370 nan 0.000 0.458 57 I N -2.352 118.394 120.570 0.293 0.000 3.001 57 I HA -0.077 4.092 4.170 -0.000 0.000 0.268 57 I C 1.695 177.955 176.117 0.239 0.000 1.267 57 I CA 0.731 62.246 61.300 0.359 0.000 1.472 57 I CB -0.221 37.832 38.000 0.088 0.000 1.089 57 I HN -0.101 nan 8.210 nan 0.000 0.468 58 L N 0.904 122.169 121.223 0.070 0.000 2.554 58 L HA 0.299 4.639 4.340 -0.000 0.000 0.225 58 L C 2.851 179.810 176.870 0.149 0.000 1.104 58 L CA 0.517 55.347 54.840 -0.016 0.000 0.866 58 L CB -0.363 41.526 42.059 -0.284 0.000 1.047 58 L HN 0.262 nan 8.230 nan 0.000 0.468 59 A N 0.738 123.718 122.820 0.267 0.000 1.933 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 59 A C 2.259 180.003 177.584 0.267 0.000 1.175 59 A CA 2.198 54.477 52.037 0.404 0.000 0.628 59 A CB -0.810 18.481 19.000 0.485 0.000 0.814 59 A HN 0.462 nan 8.150 nan 0.000 0.444 60 T N -3.252 111.324 114.554 0.037 0.000 3.194 60 T HA 0.146 4.496 4.350 -0.000 0.000 0.251 60 T C 1.194 175.858 174.700 -0.059 0.000 1.132 60 T CA 0.993 63.009 62.100 -0.140 0.000 1.028 60 T CB 0.070 68.702 68.868 -0.394 0.000 0.976 60 T HN 0.210 nan 8.240 nan 0.000 0.535 61 S N 0.055 115.801 115.700 0.077 0.000 2.524 61 S HA 0.398 4.868 4.470 -0.000 0.000 0.215 61 S C 0.085 174.735 174.600 0.085 0.000 0.986 61 S CA -0.624 57.682 58.200 0.176 0.000 0.911 61 S CB -0.105 63.165 63.200 0.117 0.000 0.805 61 S HN 0.482 nan 8.310 nan 0.000 0.501 67 Y N 0.721 120.989 120.300 -0.053 0.000 2.509 67 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 67 Y C 2.590 178.378 175.900 -0.188 0.000 1.133 67 Y CA 1.447 59.293 58.100 -0.423 0.000 1.283 67 Y CB -0.051 37.598 38.460 -1.351 0.000 1.001 67 Y HN 0.459 nan 8.280 nan 0.000 0.555 68 T N -0.324 114.416 114.554 0.311 0.000 2.881 68 T HA -0.160 4.189 4.350 -0.000 0.000 0.270 68 T C 0.379 174.969 174.700 -0.184 0.000 1.068 68 T CA 1.017 63.202 62.100 0.140 0.000 1.131 68 T CB -0.447 68.505 68.868 0.139 0.000 0.871 68 T HN 0.128 nan 8.240 nan 0.000 0.479 69 F N 1.430 121.394 119.950 0.024 0.000 2.759 69 F HA 0.461 4.987 4.527 -0.001 0.000 0.322 69 F C 0.065 175.815 175.800 -0.082 0.000 1.199 69 F CA -0.708 57.262 58.000 -0.049 0.000 1.272 69 F CB -0.424 38.548 39.000 -0.047 0.000 1.467 69 F HN 0.015 nan 8.300 nan 0.000 0.561 70 I N 0.761 121.367 120.570 0.060 0.000 2.406 70 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 70 I C -0.054 176.094 176.117 0.051 0.000 0.999 70 I CA -1.057 60.252 61.300 0.014 0.000 1.124 70 I CB 1.470 39.455 38.000 -0.025 0.000 1.289 70 I HN 0.019 nan 8.210 nan 0.000 0.441 71 N N 5.218 123.915 118.700 -0.004 0.000 2.400 71 N HA 0.008 4.748 4.740 -0.000 0.000 0.267 71 N C -0.561 174.928 175.510 -0.036 0.000 1.208 71 N CA 0.106 53.174 53.050 0.030 0.000 0.951 71 N CB -0.025 38.482 38.487 0.033 0.000 1.227 71 N HN 0.384 nan 8.380 nan 0.000 0.488 72 H N 1.284 120.356 119.070 0.004 0.000 3.067 72 H HA 0.128 4.684 4.556 -0.001 0.000 0.265 72 H C 0.482 175.779 175.328 -0.053 0.000 1.234 72 H CA -0.116 55.901 56.048 -0.052 0.000 1.452 72 H CB 0.088 29.803 29.762 -0.078 0.000 1.527 72 H HN 0.488 nan 8.280 nan 0.000 0.486 73 T N 0.329 114.861 114.554 -0.037 0.000 2.828 73 T HA 0.084 4.433 4.350 -0.000 0.000 0.290 73 T C 0.621 175.306 174.700 -0.024 0.000 1.019 73 T CA -0.911 61.184 62.100 -0.009 0.000 1.031 73 T CB 0.877 69.740 68.868 -0.008 0.000 1.001 73 T HN 0.806 nan 8.240 nan 0.000 0.531 74 Q N -0.075 119.742 119.800 0.029 0.000 2.480 74 Q HA -0.233 4.107 4.340 -0.000 0.000 0.265 74 Q C 1.067 177.120 176.000 0.088 0.000 1.072 74 Q CA 0.761 56.607 55.803 0.072 0.000 1.018 74 Q CB -2.170 26.647 28.738 0.132 0.000 1.433 74 Q HN 1.713 nan 8.270 nan 0.000 0.513 75 G N 0.072 108.903 108.800 0.052 0.000 2.168 75 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.257 75 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.257 75 G C 0.277 175.195 174.900 0.030 0.000 0.997 75 G CA 0.306 45.438 45.100 0.053 0.000 0.708 75 G HN 0.502 nan 8.290 nan 0.000 0.520 76 I N 1.826 122.350 120.570 -0.077 0.000 2.828 76 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 76 I C -1.368 174.662 176.117 -0.145 0.000 1.206 76 I CA -1.110 60.055 61.300 -0.225 0.000 1.420 76 I CB 0.410 38.059 38.000 -0.585 0.000 1.368 76 I HN -0.049 nan 8.210 nan 0.000 0.556 77 P HA -0.062 nan 4.420 nan 0.000 0.262 77 P C -0.666 176.499 177.300 -0.226 0.000 1.182 77 P CA 0.132 63.167 63.100 -0.108 0.000 0.761 77 P CB 0.359 32.030 31.700 -0.047 0.000 0.795 78 D N 3.122 123.363 120.400 -0.263 0.000 2.473 78 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 78 D C 0.643 176.748 176.300 -0.324 0.000 1.089 78 D CA -0.580 53.121 54.000 -0.499 0.000 0.883 78 D CB -0.093 40.444 40.800 -0.437 0.000 1.029 78 D HN 0.171 nan 8.370 nan 0.000 0.517 79 F N 3.335 122.946 119.950 -0.564 0.000 2.161 79 F HA -0.196 4.331 4.527 -0.001 0.000 0.300 79 F C 1.099 176.431 175.800 -0.780 0.000 1.089 79 F CA 1.602 59.186 58.000 -0.693 0.000 1.282 79 F CB -0.061 38.368 39.000 -0.951 0.000 1.010 79 F HN 0.304 nan 8.300 nan 0.000 0.485 80 F N 0.382 120.149 119.950 -0.305 0.000 2.098 80 F HA -0.053 4.473 4.527 -0.001 0.000 0.294 80 F C 2.355 178.099 175.800 -0.093 0.000 1.107 80 F CA 1.316 59.033 58.000 -0.473 0.000 1.234 80 F CB -0.915 37.818 39.000 -0.445 0.000 1.002 80 F HN -0.288 nan 8.300 nan 0.000 0.472 81 K N 0.205 120.694 120.400 0.149 0.000 2.148 81 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 81 K C 1.945 178.663 176.600 0.198 0.000 1.050 81 K CA 1.234 57.670 56.287 0.248 0.000 0.942 81 K CB -0.351 32.190 32.500 0.070 0.000 0.724 81 K HN 0.391 nan 8.250 nan 0.000 0.446 82 Q N 0.308 120.092 119.800 -0.026 0.000 2.364 82 Q HA -0.086 4.254 4.340 -0.000 0.000 0.207 82 Q C 1.937 177.858 176.000 -0.131 0.000 0.970 82 Q CA 1.400 57.157 55.803 -0.076 0.000 0.888 82 Q CB 0.090 28.727 28.738 -0.167 0.000 0.951 82 Q HN 0.326 nan 8.270 nan 0.000 0.469 83 S N -0.573 114.976 115.700 -0.251 0.000 2.522 83 S HA 0.001 4.470 4.470 -0.000 0.000 0.227 83 S C 0.390 174.786 174.600 -0.339 0.000 0.986 83 S CA -0.206 57.771 58.200 -0.372 0.000 0.929 83 S CB -0.155 62.756 63.200 -0.482 0.000 0.769 83 S HN 0.083 nan 8.310 nan 0.000 0.529 84 F N 2.965 122.933 119.950 0.030 0.000 2.459 84 F HA 0.337 4.864 4.527 -0.000 0.000 0.346 84 F C -0.946 174.861 175.800 0.013 0.000 1.128 84 F CA -2.099 55.926 58.000 0.041 0.000 1.268 84 F CB 0.448 39.485 39.000 0.062 0.000 1.161 84 F HN -0.024 nan 8.300 nan 0.000 0.583 85 P HA -0.027 nan 4.420 nan 0.000 0.240 85 P C 0.607 178.002 177.300 0.158 0.000 1.190 85 P CA 0.883 64.132 63.100 0.248 0.000 0.781 85 P CB 0.267 32.052 31.700 0.142 0.000 0.931 86 E N 0.368 120.575 120.200 0.012 0.000 2.106 86 E HA 0.137 4.487 4.350 -0.000 0.000 0.192 86 E C 1.402 177.930 176.600 -0.120 0.000 0.984 86 E CA 1.324 57.698 56.400 -0.044 0.000 0.806 86 E CB -0.705 28.953 29.700 -0.069 0.000 0.750 86 E HN 0.309 nan 8.360 nan 0.000 0.458 87 G N -0.518 108.074 108.800 -0.346 0.000 2.587 87 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 87 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 87 G C -0.520 174.226 174.900 -0.257 0.000 1.327 87 G CA -0.450 44.315 45.100 -0.558 0.000 0.898 87 G HN 0.377 nan 8.290 nan 0.000 0.551 88 F N -2.338 117.486 119.950 -0.210 0.000 2.711 88 F HA 0.883 5.410 4.527 -0.001 0.000 0.313 88 F C 0.015 175.847 175.800 0.053 0.000 1.141 88 F CA -0.350 57.605 58.000 -0.075 0.000 0.941 88 F CB 1.349 40.327 39.000 -0.037 0.000 1.349 88 F HN 1.249 nan 8.300 nan 0.000 0.464 89 T N -0.960 113.777 114.554 0.305 0.000 2.924 89 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 89 T C -1.369 173.605 174.700 0.456 0.000 1.045 89 T CA -0.590 61.620 62.100 0.183 0.000 1.015 89 T CB 2.098 70.994 68.868 0.046 0.000 1.103 89 T HN 1.190 nan 8.240 nan 0.000 0.496 90 W N 1.660 123.090 121.300 0.216 0.000 2.950 90 W HA 0.761 5.421 4.660 -0.000 0.000 0.340 90 W C -1.078 175.454 176.519 0.021 0.000 1.139 90 W CA -1.024 56.414 57.345 0.155 0.000 1.188 90 W CB 1.253 30.886 29.460 0.289 0.000 1.426 90 W HN 1.043 nan 8.180 nan 0.000 0.531 91 E N 2.205 122.559 120.200 0.258 0.000 2.383 91 E HA 0.770 5.120 4.350 -0.000 0.000 0.275 91 E C -1.732 174.992 176.600 0.207 0.000 0.918 91 E CA -1.178 55.303 56.400 0.137 0.000 0.764 91 E CB 3.492 33.192 29.700 -0.001 0.000 1.252 91 E HN 0.599 nan 8.360 nan 0.000 0.449 92 R N 1.114 121.736 120.500 0.204 0.000 2.629 92 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 92 R C -2.188 174.175 176.300 0.104 0.000 1.051 92 R CA -0.774 55.420 56.100 0.156 0.000 0.895 92 R CB 2.550 33.013 30.300 0.273 0.000 1.246 92 R HN 0.429 nan 8.270 nan 0.000 0.459 93 V N 2.954 122.900 119.914 0.054 0.000 2.448 93 V HA 0.581 4.700 4.120 -0.000 0.000 0.295 93 V C -1.120 174.995 176.094 0.036 0.000 1.025 93 V CA -0.059 62.271 62.300 0.051 0.000 0.859 93 V CB 1.995 33.834 31.823 0.027 0.000 0.988 93 V HN 0.854 nan 8.190 nan 0.000 0.431 94 T N 5.023 119.616 114.554 0.064 0.000 2.770 94 T HA 0.470 4.819 4.350 -0.000 0.000 0.283 94 T C -0.288 174.426 174.700 0.023 0.000 0.988 94 T CA -0.216 61.893 62.100 0.015 0.000 0.957 94 T CB 1.153 70.057 68.868 0.059 0.000 0.930 94 T HN 0.770 nan 8.240 nan 0.000 0.443 95 T N 3.940 118.451 114.554 -0.070 0.000 2.809 95 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 95 T C -0.606 174.029 174.700 -0.107 0.000 1.015 95 T CA -0.497 61.583 62.100 -0.035 0.000 0.954 95 T CB 0.080 68.931 68.868 -0.028 0.000 0.950 95 T HN 0.377 nan 8.240 nan 0.000 0.450 96 Y N 1.669 121.961 120.300 -0.013 0.000 2.346 96 Y HA 0.141 4.690 4.550 -0.001 0.000 0.330 96 Y C 1.844 177.738 175.900 -0.010 0.000 1.178 96 Y CA -0.464 57.650 58.100 0.022 0.000 1.331 96 Y CB 0.629 39.105 38.460 0.026 0.000 1.253 96 Y HN 0.684 nan 8.280 nan 0.000 0.529 97 E N 0.815 121.095 120.200 0.133 0.000 2.338 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 97 E C 0.430 177.073 176.600 0.072 0.000 1.007 97 E CA 1.138 57.584 56.400 0.077 0.000 0.849 97 E CB 0.067 29.807 29.700 0.066 0.000 0.774 97 E HN 0.681 nan 8.360 nan 0.000 0.506 98 D N -1.345 119.115 120.400 0.101 0.000 2.388 98 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 98 D C 1.148 177.449 176.300 0.003 0.000 1.133 98 D CA 0.497 54.530 54.000 0.055 0.000 0.831 98 D CB 0.702 41.543 40.800 0.068 0.000 0.962 98 D HN 0.167 nan 8.370 nan 0.000 0.502 99 G N -0.590 108.195 108.800 -0.024 0.000 2.541 99 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.201 99 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.201 99 G C 0.725 175.471 174.900 -0.257 0.000 1.026 99 G CA -0.199 44.839 45.100 -0.104 0.000 0.687 99 G HN 0.696 nan 8.290 nan 0.000 0.492 100 G N 0.083 108.568 108.800 -0.525 0.000 2.432 100 G HA2 0.546 4.505 3.960 -0.000 0.000 0.239 100 G HA3 0.546 4.505 3.960 -0.000 0.000 0.239 100 G C -0.323 174.203 174.900 -0.624 0.000 1.291 100 G CA 0.711 44.995 45.100 -1.360 0.000 0.863 100 G HN 1.131 nan 8.290 nan 0.000 0.560 101 V N 2.988 122.632 119.914 -0.450 0.000 2.531 101 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 101 V C -0.212 175.974 176.094 0.154 0.000 1.034 101 V CA -0.688 61.590 62.300 -0.036 0.000 0.865 101 V CB 1.670 33.476 31.823 -0.028 0.000 0.995 101 V HN 0.705 nan 8.190 nan 0.000 0.424 102 L N 5.099 126.479 121.223 0.262 0.000 2.376 102 L HA 0.793 5.133 4.340 -0.000 0.000 0.275 102 L C 0.145 177.123 176.870 0.181 0.000 0.987 102 L CA 0.008 55.020 54.840 0.287 0.000 0.828 102 L CB 2.203 44.507 42.059 0.410 0.000 1.249 102 L HN 0.873 nan 8.230 nan 0.000 0.409 103 T N 1.899 116.531 114.554 0.129 0.000 2.895 103 T HA 0.914 5.264 4.350 -0.000 0.000 0.283 103 T C -0.378 174.370 174.700 0.081 0.000 1.014 103 T CA -0.497 61.657 62.100 0.091 0.000 1.037 103 T CB 1.955 70.854 68.868 0.051 0.000 1.006 103 T HN 0.793 nan 8.240 nan 0.000 0.468 104 A N 2.032 124.898 122.820 0.078 0.000 2.520 104 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 104 A C -0.090 177.419 177.584 -0.125 0.000 1.051 104 A CA -0.949 51.094 52.037 0.010 0.000 0.690 104 A CB 1.561 20.651 19.000 0.150 0.000 1.281 104 A HN 1.330 nan 8.150 nan 0.000 0.402 105 T N -0.343 114.046 114.554 -0.276 0.000 2.861 105 T HA 0.751 5.100 4.350 -0.000 0.000 0.287 105 T C -0.855 173.498 174.700 -0.579 0.000 1.003 105 T CA -0.663 61.217 62.100 -0.367 0.000 0.977 105 T CB 1.848 70.598 68.868 -0.197 0.000 0.996 105 T HN 0.738 nan 8.240 nan 0.000 0.448 106 Q N 1.710 121.033 119.800 -0.795 0.000 2.331 106 Q HA 0.304 4.643 4.340 -0.000 0.000 0.272 106 Q C -1.970 173.739 176.000 -0.485 0.000 1.062 106 Q CA -0.475 54.826 55.803 -0.837 0.000 0.806 106 Q CB 2.707 30.400 28.738 -1.742 0.000 1.312 106 Q HN 0.935 nan 8.270 nan 0.000 0.431 107 D N 1.972 122.204 120.400 -0.280 0.000 2.278 107 D HA 0.397 5.037 4.640 -0.000 0.000 0.245 107 D C -1.194 175.032 176.300 -0.123 0.000 1.052 107 D CA -0.127 53.770 54.000 -0.172 0.000 0.834 107 D CB 1.561 42.306 40.800 -0.092 0.000 1.194 107 D HN 0.370 nan 8.370 nan 0.000 0.481 108 T N 2.201 116.615 114.554 -0.234 0.000 2.770 108 T HA 0.418 4.767 4.350 -0.000 0.000 0.283 108 T C -0.136 174.519 174.700 -0.076 0.000 0.988 108 T CA -0.563 61.438 62.100 -0.164 0.000 0.957 108 T CB 1.170 69.615 68.868 -0.704 0.000 0.930 108 T HN 0.434 nan 8.240 nan 0.000 0.443 109 S N 2.913 118.703 115.700 0.150 0.000 2.709 109 S HA 0.868 5.337 4.470 -0.000 0.000 0.302 109 S C -1.295 173.484 174.600 0.298 0.000 1.127 109 S CA -1.020 57.291 58.200 0.185 0.000 0.905 109 S CB 1.637 64.903 63.200 0.110 0.000 1.151 109 S HN 0.480 nan 8.310 nan 0.000 0.510 110 L N 0.810 122.198 121.223 0.276 0.000 2.376 110 L HA 0.586 4.925 4.340 -0.000 0.000 0.275 110 L C -1.329 175.611 176.870 0.117 0.000 0.987 110 L CA -0.101 54.849 54.840 0.185 0.000 0.828 110 L CB 1.536 43.711 42.059 0.193 0.000 1.249 110 L HN 0.884 nan 8.230 nan 0.000 0.409 111 Q N 4.273 124.120 119.800 0.078 0.000 2.275 111 Q HA 0.371 4.710 4.340 -0.000 0.000 0.266 111 Q C -1.090 174.936 176.000 0.042 0.000 1.002 111 Q CA -0.691 55.148 55.803 0.061 0.000 0.761 111 Q CB 1.759 30.536 28.738 0.066 0.000 1.255 111 Q HN 0.677 nan 8.270 nan 0.000 0.446 112 D N 1.848 122.269 120.400 0.035 0.000 2.708 112 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 112 D C 0.824 177.134 176.300 0.017 0.000 1.146 112 D CA 1.842 55.856 54.000 0.023 0.000 0.662 112 D CB -1.037 39.775 40.800 0.019 0.000 1.059 112 D HN 1.139 nan 8.370 nan 0.000 0.428 113 G N -1.261 107.549 108.800 0.017 0.000 2.179 113 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.260 113 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.260 113 G C 0.483 175.393 174.900 0.015 0.000 0.977 113 G CA 0.416 45.522 45.100 0.009 0.000 0.641 113 G HN 0.822 nan 8.290 nan 0.000 0.533 114 C N 1.158 120.470 119.300 0.021 0.000 2.382 114 C HA 0.763 5.223 4.460 -0.000 0.000 0.327 114 C C 0.931 175.932 174.990 0.018 0.000 1.250 114 C CA -1.257 57.781 59.018 0.033 0.000 1.707 114 C CB 0.140 27.898 27.740 0.030 0.000 2.272 114 C HN 0.428 nan 8.230 nan 0.000 0.506 115 L N 6.590 127.814 121.223 0.000 0.000 2.410 115 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 115 L C -0.052 176.750 176.870 -0.113 0.000 1.152 115 L CA 0.138 54.970 54.840 -0.013 0.000 0.855 115 L CB 0.395 42.469 42.059 0.026 0.000 1.129 115 L HN 0.488 nan 8.230 nan 0.000 0.463 116 I N 3.712 124.291 120.570 0.016 0.000 2.418 116 I HA 0.298 4.467 4.170 -0.000 0.000 0.287 116 I C -0.692 175.570 176.117 0.242 0.000 1.008 116 I CA -0.587 60.745 61.300 0.053 0.000 1.104 116 I CB 1.358 39.450 38.000 0.153 0.000 1.264 116 I HN 0.310 nan 8.210 nan 0.000 0.438 117 Y N 4.371 124.752 120.300 0.136 0.000 2.352 117 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 117 Y C 0.443 176.418 175.900 0.124 0.000 0.992 117 Y CA -1.511 56.654 58.100 0.108 0.000 1.100 117 Y CB 1.110 39.648 38.460 0.131 0.000 1.192 117 Y HN 0.409 nan 8.280 nan 0.000 0.458 118 N N 2.854 121.683 118.700 0.215 0.000 2.483 118 N HA 0.493 5.232 4.740 -0.000 0.000 0.267 118 N C -1.473 174.023 175.510 -0.023 0.000 0.998 118 N CA -0.275 52.854 53.050 0.131 0.000 0.918 118 N CB 2.450 40.987 38.487 0.085 0.000 1.215 118 N HN 0.283 nan 8.380 nan 0.000 0.500 119 V N 1.893 121.786 119.914 -0.035 0.000 2.604 119 V HA 0.525 4.645 4.120 -0.000 0.000 0.305 119 V C -0.184 175.827 176.094 -0.138 0.000 1.043 119 V CA -0.826 61.375 62.300 -0.165 0.000 0.888 119 V CB 2.396 34.116 31.823 -0.172 0.000 0.995 119 V HN 0.349 nan 8.190 nan 0.000 0.429 120 K N 4.286 124.580 120.400 -0.175 0.000 2.378 120 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 120 K C -1.343 175.184 176.600 -0.122 0.000 0.931 120 K CA -0.437 55.764 56.287 -0.142 0.000 0.794 120 K CB 3.065 35.494 32.500 -0.119 0.000 1.181 120 K HN 0.582 nan 8.250 nan 0.000 0.425 121 I N 1.735 122.243 120.570 -0.103 0.000 2.545 121 I HA 0.407 4.576 4.170 -0.000 0.000 0.292 121 I C -0.519 175.588 176.117 -0.016 0.000 1.040 121 I CA -0.884 60.404 61.300 -0.021 0.000 1.068 121 I CB 2.511 40.556 38.000 0.075 0.000 1.251 121 I HN 0.359 nan 8.210 nan 0.000 0.424 122 R N 3.796 124.315 120.500 0.032 0.000 2.500 122 R HA 0.597 4.937 4.340 -0.000 0.000 0.299 122 R C -0.923 175.436 176.300 0.098 0.000 1.038 122 R CA -0.395 55.731 56.100 0.044 0.000 0.903 122 R CB 1.766 32.081 30.300 0.024 0.000 1.177 122 R HN 0.811 nan 8.270 nan 0.000 0.455 123 G N 2.783 111.652 108.800 0.116 0.000 2.416 123 G HA2 0.557 4.516 3.960 -0.000 0.000 0.324 123 G HA3 0.557 4.516 3.960 -0.000 0.000 0.324 123 G C -0.901 174.149 174.900 0.250 0.000 1.194 123 G CA -0.424 44.822 45.100 0.243 0.000 0.922 123 G HN 0.500 nan 8.290 nan 0.000 0.467 124 V N 0.213 120.287 119.914 0.266 0.000 3.130 124 V HA 0.785 4.904 4.120 -0.000 0.000 0.310 124 V C 0.377 176.497 176.094 0.044 0.000 1.158 124 V CA -0.929 61.464 62.300 0.155 0.000 1.029 124 V CB 1.721 33.583 31.823 0.065 0.000 1.057 124 V HN 0.949 nan 8.190 nan 0.000 0.436 125 N N -0.265 118.456 118.700 0.035 0.000 2.782 125 N HA -0.198 4.541 4.740 -0.000 0.000 0.251 125 N C -0.819 174.603 175.510 -0.147 0.000 1.101 125 N CA 1.022 54.038 53.050 -0.058 0.000 0.764 125 N CB -1.677 36.747 38.487 -0.104 0.000 1.122 125 N HN 0.766 nan 8.380 nan 0.000 0.561 126 F N 0.832 120.767 119.950 -0.024 0.000 2.456 126 F HA 0.218 4.745 4.527 -0.001 0.000 0.358 126 F C 1.439 177.230 175.800 -0.015 0.000 1.095 126 F CA 0.016 57.990 58.000 -0.044 0.000 1.216 126 F CB 0.722 39.665 39.000 -0.095 0.000 1.125 126 F HN -0.139 nan 8.300 nan 0.000 0.549 127 T N 1.960 116.583 114.554 0.117 0.000 2.888 127 T HA 0.009 4.359 4.350 -0.000 0.000 0.301 127 T C 1.341 176.102 174.700 0.101 0.000 1.001 127 T CA 0.036 62.184 62.100 0.081 0.000 1.147 127 T CB 0.940 69.838 68.868 0.049 0.000 0.931 127 T HN 0.780 nan 8.240 nan 0.000 0.541 128 S N 2.664 118.415 115.700 0.085 0.000 2.399 128 S HA -0.162 4.307 4.470 -0.000 0.000 0.231 128 S C 1.511 176.151 174.600 0.066 0.000 1.022 128 S CA 1.000 59.252 58.200 0.087 0.000 0.983 128 S CB -0.343 62.904 63.200 0.079 0.000 0.803 128 S HN 0.819 nan 8.310 nan 0.000 0.480 129 N N 1.811 120.543 118.700 0.053 0.000 2.235 129 N HA 0.261 5.001 4.740 -0.000 0.000 0.209 129 N C 0.508 176.040 175.510 0.036 0.000 1.122 129 N CA 0.189 53.263 53.050 0.039 0.000 0.845 129 N CB -0.481 38.024 38.487 0.030 0.000 1.004 129 N HN 0.422 nan 8.380 nan 0.000 0.499 130 G N 1.042 109.871 108.800 0.049 0.000 2.616 130 G HA2 0.280 4.240 3.960 -0.000 0.000 0.268 130 G HA3 0.280 4.240 3.960 -0.000 0.000 0.268 130 G C -1.380 173.541 174.900 0.035 0.000 1.213 130 G CA -1.135 43.993 45.100 0.047 0.000 0.926 130 G HN 0.011 nan 8.290 nan 0.000 0.523 131 P HA -0.074 nan 4.420 nan 0.000 0.221 131 P C 1.940 179.235 177.300 -0.009 0.000 1.150 131 P CA 0.471 63.572 63.100 0.001 0.000 0.800 131 P CB 0.155 31.851 31.700 -0.007 0.000 0.787 132 V N 0.167 120.079 119.914 -0.004 0.000 2.270 132 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 132 V C 2.627 178.713 176.094 -0.012 0.000 1.043 132 V CA 1.782 64.055 62.300 -0.045 0.000 1.014 132 V CB -1.077 30.670 31.823 -0.126 0.000 0.645 132 V HN 0.029 nan 8.190 nan 0.000 0.447 133 M N -0.720 118.892 119.600 0.020 0.000 2.394 133 M HA -0.025 4.454 4.480 -0.000 0.000 0.264 133 M C 1.863 178.181 176.300 0.030 0.000 1.073 133 M CA 1.195 56.523 55.300 0.047 0.000 1.111 133 M CB -0.940 31.707 32.600 0.078 0.000 1.401 133 M HN 0.332 nan 8.290 nan 0.000 0.448 134 Q N 0.601 120.411 119.800 0.016 0.000 2.360 134 Q HA 0.103 4.442 4.340 -0.000 0.000 0.202 134 Q C -0.045 175.946 176.000 -0.015 0.000 0.915 134 Q CA 0.057 55.861 55.803 0.002 0.000 0.943 134 Q CB 0.137 28.878 28.738 0.004 0.000 1.064 134 Q HN 0.454 nan 8.270 nan 0.000 0.511 135 K N 0.846 121.234 120.400 -0.018 0.000 3.150 135 K HA -0.140 4.179 4.320 -0.000 0.000 0.267 135 K C -0.116 176.460 176.600 -0.039 0.000 1.028 135 K CA 0.313 56.580 56.287 -0.033 0.000 0.753 135 K CB -0.538 31.933 32.500 -0.048 0.000 1.288 135 K HN -0.042 nan 8.250 nan 0.000 0.473 136 K N 0.750 121.126 120.400 -0.039 0.000 2.832 136 K HA 0.066 4.386 4.320 -0.000 0.000 0.211 136 K C 0.333 176.892 176.600 -0.068 0.000 1.112 136 K CA 0.214 56.473 56.287 -0.046 0.000 1.108 136 K CB 0.830 33.309 32.500 -0.035 0.000 0.899 136 K HN 0.493 nan 8.250 nan 0.000 0.464 137 T N -2.640 111.867 114.554 -0.080 0.000 2.940 137 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 137 T C 0.430 175.058 174.700 -0.119 0.000 1.033 137 T CA -0.758 61.269 62.100 -0.122 0.000 1.033 137 T CB 1.455 70.228 68.868 -0.157 0.000 1.079 137 T HN 0.092 nan 8.240 nan 0.000 0.496 138 L N 1.431 122.563 121.223 -0.152 0.000 3.313 138 L HA 0.560 4.900 4.340 -0.000 0.000 0.320 138 L C 0.917 177.716 176.870 -0.118 0.000 1.304 138 L CA -0.383 54.388 54.840 -0.115 0.000 0.920 138 L CB 0.022 42.022 42.059 -0.099 0.000 1.357 138 L HN 1.333 nan 8.230 nan 0.000 0.602 139 G N -0.703 107.987 108.800 -0.183 0.000 2.712 139 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.683 139 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.683 139 G C -1.260 173.491 174.900 -0.249 0.000 1.320 139 G CA -0.865 44.143 45.100 -0.153 0.000 0.847 139 G HN 0.114 nan 8.290 nan 0.000 0.553 140 W N 0.682 122.032 121.300 0.084 0.000 2.449 140 W HA 0.603 5.263 4.660 -0.001 0.000 0.331 140 W C 0.778 177.347 176.519 0.083 0.000 1.119 140 W CA -0.640 56.760 57.345 0.091 0.000 1.240 140 W CB 0.977 30.482 29.460 0.075 0.000 1.251 140 W HN 0.508 nan 8.180 nan 0.000 0.576 141 E N 1.345 121.754 120.200 0.349 0.000 2.392 141 E HA 0.280 4.629 4.350 -0.000 0.000 0.259 141 E C 0.268 176.987 176.600 0.199 0.000 1.108 141 E CA -0.129 56.410 56.400 0.231 0.000 0.916 141 E CB 0.603 30.407 29.700 0.173 0.000 0.989 141 E HN 0.507 nan 8.360 nan 0.000 0.432 142 A N 1.212 124.105 122.820 0.122 0.000 2.507 142 A HA 0.452 4.772 4.320 -0.000 0.000 0.235 142 A C 0.583 178.199 177.584 0.054 0.000 1.070 142 A CA 0.780 52.862 52.037 0.075 0.000 0.768 142 A CB 0.214 19.244 19.000 0.050 0.000 1.011 142 A HN 0.555 nan 8.150 nan 0.000 0.502 143 G N -0.895 107.915 108.800 0.017 0.000 2.682 143 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 143 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 143 G C -1.051 173.839 174.900 -0.016 0.000 1.425 143 G CA -0.307 44.794 45.100 0.001 0.000 0.807 143 G HN 0.804 nan 8.290 nan 0.000 0.482 144 T N 0.514 115.063 114.554 -0.008 0.000 2.812 144 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 144 T C -0.671 174.038 174.700 0.016 0.000 0.990 144 T CA -0.420 61.687 62.100 0.011 0.000 0.960 144 T CB 1.884 70.769 68.868 0.030 0.000 0.948 144 T HN 0.551 nan 8.240 nan 0.000 0.438 145 E N 3.422 123.625 120.200 0.005 0.000 2.179 145 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 145 E C -0.713 175.891 176.600 0.006 0.000 0.945 145 E CA -0.790 55.606 56.400 -0.006 0.000 0.792 145 E CB 0.988 30.659 29.700 -0.048 0.000 1.125 145 E HN 0.421 nan 8.360 nan 0.000 0.397 146 M N 5.560 125.171 119.600 0.018 0.000 2.157 146 M HA 0.300 4.779 4.480 -0.000 0.000 0.354 146 M C -1.909 174.320 176.300 -0.117 0.000 1.170 146 M CA -0.645 54.602 55.300 -0.088 0.000 1.060 146 M CB 0.514 33.141 32.600 0.045 0.000 1.615 146 M HN 0.514 nan 8.290 nan 0.000 0.460 147 L N 7.161 128.164 121.223 -0.367 0.000 2.346 147 L HA 0.630 4.969 4.340 -0.000 0.000 0.274 147 L C -1.093 175.672 176.870 -0.175 0.000 1.007 147 L CA -0.467 54.172 54.840 -0.335 0.000 0.818 147 L CB 1.794 43.450 42.059 -0.672 0.000 1.284 147 L HN 0.650 nan 8.230 nan 0.000 0.424 148 Y N 0.950 121.134 120.300 -0.192 0.000 2.571 148 Y HA 0.800 5.350 4.550 -0.001 0.000 0.341 148 Y C -3.010 172.826 175.900 -0.106 0.000 1.076 148 Y CA -3.385 54.642 58.100 -0.121 0.000 1.029 148 Y CB 0.838 39.237 38.460 -0.100 0.000 1.308 148 Y HN 0.326 nan 8.280 nan 0.000 0.461 149 P HA 0.422 nan 4.420 nan 0.000 0.271 149 P C -0.944 176.324 177.300 -0.053 0.000 1.216 149 P CA 0.258 63.304 63.100 -0.090 0.000 0.771 149 P CB 1.086 32.779 31.700 -0.011 0.000 0.864 150 A N 3.225 125.960 122.820 -0.142 0.000 2.485 150 A HA 0.527 4.846 4.320 -0.000 0.000 0.285 150 A C -0.637 176.898 177.584 -0.081 0.000 1.045 150 A CA -0.472 51.521 52.037 -0.074 0.000 0.792 150 A CB 0.246 19.187 19.000 -0.098 0.000 1.307 150 A HN 0.740 nan 8.150 nan 0.000 0.406 151 D N 1.564 121.945 120.400 -0.032 0.000 2.927 151 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 151 D C 0.874 177.165 176.300 -0.015 0.000 1.163 151 D CA 1.685 55.673 54.000 -0.020 0.000 0.801 151 D CB -1.582 39.206 40.800 -0.020 0.000 0.975 151 D HN 2.362 nan 8.370 nan 0.000 0.413 152 G N 0.031 108.829 108.800 -0.002 0.000 2.412 152 G HA2 0.275 4.235 3.960 -0.000 0.000 0.297 152 G HA3 0.275 4.235 3.960 -0.000 0.000 0.297 152 G C 0.748 175.679 174.900 0.051 0.000 0.965 152 G CA 0.631 45.747 45.100 0.027 0.000 1.134 152 G HN 1.767 nan 8.290 nan 0.000 0.511 153 G N -1.526 107.259 108.800 -0.025 0.000 2.494 153 G HA2 0.651 4.611 3.960 -0.000 0.000 0.308 153 G HA3 0.651 4.611 3.960 -0.000 0.000 0.308 153 G C -1.105 173.523 174.900 -0.454 0.000 1.263 153 G CA -0.755 44.270 45.100 -0.125 0.000 0.840 153 G HN 0.736 nan 8.290 nan 0.000 0.479 154 L N -0.044 120.784 121.223 -0.659 0.000 2.333 154 L HA 0.681 5.021 4.340 -0.000 0.000 0.263 154 L C -0.355 176.276 176.870 -0.398 0.000 1.014 154 L CA -0.817 53.685 54.840 -0.563 0.000 0.820 154 L CB 2.509 44.155 42.059 -0.688 0.000 1.352 154 L HN 0.575 nan 8.230 nan 0.000 0.421 155 E N -0.259 119.579 120.200 -0.603 0.000 2.299 155 E HA 0.703 5.053 4.350 -0.000 0.000 0.265 155 E C -0.785 175.511 176.600 -0.506 0.000 0.911 155 E CA -0.793 55.223 56.400 -0.640 0.000 0.789 155 E CB 2.655 31.882 29.700 -0.787 0.000 1.246 155 E HN 0.714 nan 8.360 nan 0.000 0.427 156 G N 0.900 109.568 108.800 -0.222 0.000 2.612 156 G HA2 0.614 4.574 3.960 -0.000 0.000 0.298 156 G HA3 0.614 4.574 3.960 -0.000 0.000 0.298 156 G C -1.086 173.845 174.900 0.051 0.000 1.336 156 G CA -0.566 44.551 45.100 0.027 0.000 0.953 156 G HN 0.136 nan 8.290 nan 0.000 0.482 157 R N 0.007 120.564 120.500 0.095 0.000 2.621 157 R HA 0.762 5.102 4.340 -0.000 0.000 0.284 157 R C -0.794 175.524 176.300 0.029 0.000 0.998 157 R CA -0.731 55.409 56.100 0.065 0.000 0.895 157 R CB 1.770 32.129 30.300 0.097 0.000 1.195 157 R HN 0.953 nan 8.270 nan 0.000 0.450 158 S N 0.137 115.834 115.700 -0.005 0.000 2.570 158 S HA 0.543 5.012 4.470 -0.000 0.000 0.270 158 S C -1.397 173.184 174.600 -0.031 0.000 1.149 158 S CA -0.968 57.221 58.200 -0.019 0.000 0.837 158 S CB 2.469 65.640 63.200 -0.047 0.000 1.124 158 S HN 0.348 nan 8.310 nan 0.000 0.465 159 D N 1.255 121.644 120.400 -0.019 0.000 2.425 159 D HA 0.590 5.230 4.640 -0.000 0.000 0.240 159 D C -1.285 175.018 176.300 0.005 0.000 1.080 159 D CA -0.011 53.980 54.000 -0.015 0.000 0.836 159 D CB 1.194 41.991 40.800 -0.006 0.000 1.125 159 D HN 0.432 nan 8.370 nan 0.000 0.525 160 D N 0.767 121.183 120.400 0.026 0.000 2.269 160 D HA 0.621 5.261 4.640 -0.000 0.000 0.244 160 D C -0.580 175.889 176.300 0.282 0.000 0.992 160 D CA -0.680 53.392 54.000 0.119 0.000 0.894 160 D CB 2.004 42.805 40.800 0.001 0.000 1.248 160 D HN 0.263 nan 8.370 nan 0.000 0.468 161 A N 1.630 124.653 122.820 0.339 0.000 2.273 161 A HA 0.440 4.760 4.320 -0.000 0.000 0.315 161 A C -0.819 176.972 177.584 0.345 0.000 1.256 161 A CA -0.619 51.591 52.037 0.288 0.000 0.851 161 A CB 0.481 19.525 19.000 0.072 0.000 1.172 161 A HN 0.375 nan 8.150 nan 0.000 0.508 162 L N 2.945 124.237 121.223 0.115 0.000 2.265 162 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 162 L C 0.208 176.999 176.870 -0.132 0.000 1.058 162 L CA -0.006 54.614 54.840 -0.366 0.000 0.809 162 L CB 0.508 42.208 42.059 -0.599 0.000 1.179 162 L HN 0.643 nan 8.230 nan 0.000 0.429 163 K N 5.789 126.081 120.400 -0.180 0.000 2.326 163 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 163 K C -0.918 175.542 176.600 -0.235 0.000 1.018 163 K CA -0.159 55.977 56.287 -0.251 0.000 0.962 163 K CB 0.670 33.059 32.500 -0.184 0.000 0.953 163 K HN 0.566 nan 8.250 nan 0.000 0.475 164 L N 1.780 122.856 121.223 -0.245 0.000 2.333 164 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 164 L C -0.160 176.630 176.870 -0.132 0.000 1.010 164 L CA -1.483 53.264 54.840 -0.156 0.000 0.818 164 L CB 1.840 43.830 42.059 -0.116 0.000 1.306 164 L HN 0.276 nan 8.230 nan 0.000 0.430 165 V N 1.914 121.772 119.914 -0.094 0.000 2.557 165 V HA 0.165 4.285 4.120 -0.000 0.000 0.301 165 V C 1.155 177.210 176.094 -0.065 0.000 1.026 165 V CA 1.796 64.052 62.300 -0.072 0.000 1.137 165 V CB 0.333 32.123 31.823 -0.054 0.000 0.917 165 V HN 1.132 nan 8.190 nan 0.000 0.484 166 G N 3.404 112.168 108.800 -0.061 0.000 2.195 166 G HA2 0.054 4.014 3.960 -0.000 0.000 0.224 166 G HA3 0.054 4.014 3.960 -0.000 0.000 0.224 166 G C 1.058 175.922 174.900 -0.060 0.000 0.990 166 G CA 0.298 45.368 45.100 -0.049 0.000 0.639 166 G HN 2.180 nan 8.290 nan 0.000 0.514 167 G N -1.139 107.604 108.800 -0.095 0.000 2.195 167 G HA2 0.222 4.181 3.960 -0.000 0.000 0.224 167 G HA3 0.222 4.181 3.960 -0.000 0.000 0.224 167 G C 1.548 176.343 174.900 -0.175 0.000 0.990 167 G CA 1.000 46.030 45.100 -0.116 0.000 0.639 167 G HN 2.063 nan 8.290 nan 0.000 0.514 168 G N -0.831 107.877 108.800 -0.152 0.000 2.588 168 G HA2 0.569 4.529 3.960 -0.000 0.000 0.278 168 G HA3 0.569 4.529 3.960 -0.000 0.000 0.278 168 G C -0.478 174.232 174.900 -0.316 0.000 1.307 168 G CA -0.074 44.953 45.100 -0.122 0.000 1.016 168 G HN 0.590 nan 8.290 nan 0.000 0.503 169 H N -2.121 116.953 119.070 0.006 0.000 2.851 169 H HA 0.525 5.081 4.556 -0.001 0.000 0.372 169 H C -1.024 174.321 175.328 0.028 0.000 1.158 169 H CA -0.650 55.403 56.048 0.009 0.000 1.159 169 H CB 2.271 32.046 29.762 0.023 0.000 1.757 169 H HN 0.427 nan 8.280 nan 0.000 0.546 170 L N 3.236 124.556 121.223 0.161 0.000 2.333 170 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 170 L C -1.410 175.581 176.870 0.201 0.000 1.004 170 L CA -0.578 54.362 54.840 0.166 0.000 0.820 170 L CB 0.760 42.919 42.059 0.167 0.000 1.247 170 L HN 0.500 nan 8.230 nan 0.000 0.416 171 I N 4.180 124.849 120.570 0.166 0.000 2.488 171 I HA 0.456 4.626 4.170 -0.000 0.000 0.299 171 I C 0.128 176.284 176.117 0.065 0.000 0.984 171 I CA -0.426 60.950 61.300 0.127 0.000 1.250 171 I CB 1.094 39.138 38.000 0.072 0.000 1.389 171 I HN 0.830 nan 8.210 nan 0.000 0.488 172 C N 3.792 123.079 119.300 -0.023 0.000 2.889 172 C HA 0.623 5.082 4.460 -0.000 0.000 0.307 172 C C -0.321 174.584 174.990 -0.142 0.000 1.251 172 C CA -0.927 57.944 59.018 -0.246 0.000 1.593 172 C CB 1.916 29.168 27.740 -0.815 0.000 2.104 172 C HN 0.882 nan 8.230 nan 0.000 0.476 173 N N 1.033 119.647 118.700 -0.144 0.000 2.372 173 N HA 0.640 5.380 4.740 -0.000 0.000 0.291 173 N C -1.867 173.586 175.510 -0.095 0.000 1.024 173 N CA -0.258 52.740 53.050 -0.087 0.000 0.873 173 N CB 1.318 39.773 38.487 -0.052 0.000 1.206 173 N HN 0.696 nan 8.380 nan 0.000 0.486 174 L N 2.969 124.145 121.223 -0.078 0.000 2.313 174 L HA 0.463 4.803 4.340 -0.000 0.000 0.283 174 L C -0.078 176.769 176.870 -0.039 0.000 1.013 174 L CA -0.317 54.483 54.840 -0.068 0.000 0.816 174 L CB 1.547 43.549 42.059 -0.095 0.000 1.236 174 L HN 0.409 nan 8.230 nan 0.000 0.419 175 K N 2.400 122.781 120.400 -0.032 0.000 2.483 175 K HA 0.657 4.977 4.320 -0.000 0.000 0.256 175 K C -0.959 175.598 176.600 -0.073 0.000 0.961 175 K CA -0.403 55.863 56.287 -0.035 0.000 0.873 175 K CB 1.836 34.325 32.500 -0.019 0.000 1.107 175 K HN 0.517 nan 8.250 nan 0.000 0.432 176 S N 0.995 116.604 115.700 -0.152 0.000 2.568 176 S HA 0.536 5.005 4.470 -0.000 0.000 0.302 176 S C -0.548 173.731 174.600 -0.535 0.000 1.082 176 S CA -0.703 57.303 58.200 -0.323 0.000 1.009 176 S CB 1.932 64.882 63.200 -0.417 0.000 1.069 176 S HN 0.433 nan 8.310 nan 0.000 0.500 177 T N 2.604 116.814 114.554 -0.573 0.000 2.841 177 T HA 0.513 4.862 4.350 -0.000 0.000 0.285 177 T C -1.619 172.751 174.700 -0.550 0.000 0.991 177 T CA -0.378 61.407 62.100 -0.526 0.000 0.966 177 T CB 0.437 69.166 68.868 -0.232 0.000 0.962 177 T HN 0.435 nan 8.240 nan 0.000 0.438 178 Y N 2.040 122.292 120.300 -0.081 0.000 2.328 178 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 178 Y C 0.690 176.643 175.900 0.088 0.000 0.966 178 Y CA -1.205 56.907 58.100 0.021 0.000 1.136 178 Y CB 1.232 39.605 38.460 -0.145 0.000 1.170 178 Y HN 0.315 nan 8.280 nan 0.000 0.470 179 R N 1.455 122.187 120.500 0.386 0.000 2.513 179 R HA 0.515 4.855 4.340 -0.000 0.000 0.301 179 R C -0.590 175.889 176.300 0.298 0.000 0.968 179 R CA -0.822 55.464 56.100 0.309 0.000 0.872 179 R CB 2.244 32.634 30.300 0.150 0.000 1.177 179 R HN 0.618 nan 8.270 nan 0.000 0.444 180 S N 1.242 117.038 115.700 0.160 0.000 2.584 180 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 180 S C 0.778 175.347 174.600 -0.052 0.000 1.311 180 S CA -0.453 57.668 58.200 -0.131 0.000 1.034 180 S CB 0.818 63.714 63.200 -0.507 0.000 0.939 180 S HN 0.588 nan 8.310 nan 0.000 0.513 181 K N 1.763 122.121 120.400 -0.071 0.000 2.459 181 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 181 K C 0.502 177.056 176.600 -0.076 0.000 1.030 181 K CA 0.312 56.563 56.287 -0.060 0.000 1.026 181 K CB 0.107 32.572 32.500 -0.059 0.000 0.809 181 K HN 0.433 nan 8.250 nan 0.000 0.504 182 K N 2.228 122.556 120.400 -0.119 0.000 2.218 182 K HA 0.098 4.418 4.320 -0.000 0.000 0.276 182 K C -2.282 174.266 176.600 -0.087 0.000 1.022 182 K CA -1.836 54.388 56.287 -0.106 0.000 0.946 182 K CB 0.848 33.261 32.500 -0.145 0.000 1.000 182 K HN -0.203 nan 8.250 nan 0.000 0.468 183 P HA 0.153 nan 4.420 nan 0.000 0.211 183 P C -0.908 176.372 177.300 -0.034 0.000 1.833 183 P CA 0.050 63.128 63.100 -0.036 0.000 0.938 183 P CB 0.079 31.764 31.700 -0.024 0.000 1.808 184 A N 1.547 124.337 122.820 -0.049 0.000 2.869 184 A HA -0.247 4.073 4.320 -0.000 0.000 0.280 184 A C 1.088 178.654 177.584 -0.031 0.000 1.458 184 A CA 1.849 53.865 52.037 -0.035 0.000 0.776 184 A CB -2.549 16.448 19.000 -0.005 0.000 1.028 184 A HN 0.516 nan 8.150 nan 0.000 0.547 185 K N -2.159 118.216 120.400 -0.041 0.000 2.474 185 K HA 0.300 4.619 4.320 -0.000 0.000 0.204 185 K C 0.660 177.242 176.600 -0.031 0.000 1.220 185 K CA 0.580 56.850 56.287 -0.029 0.000 0.966 185 K CB 0.226 32.711 32.500 -0.024 0.000 1.049 185 K HN 0.152 nan 8.250 nan 0.000 0.554 186 N N 0.382 119.055 118.700 -0.045 0.000 2.238 186 N HA 0.275 5.015 4.740 -0.000 0.000 0.235 186 N C -1.311 174.160 175.510 -0.065 0.000 1.209 186 N CA -0.127 52.897 53.050 -0.043 0.000 0.879 186 N CB 0.777 39.243 38.487 -0.036 0.000 1.136 186 N HN 0.084 nan 8.380 nan 0.000 0.517 187 L N 0.980 122.157 121.223 -0.077 0.000 2.298 187 L HA 0.370 4.710 4.340 -0.000 0.000 0.284 187 L C 0.074 176.916 176.870 -0.047 0.000 1.013 187 L CA -0.481 54.298 54.840 -0.101 0.000 0.824 187 L CB 1.663 43.616 42.059 -0.177 0.000 1.221 187 L HN -0.210 nan 8.230 nan 0.000 0.418 188 K N 3.400 123.777 120.400 -0.037 0.000 2.234 188 K HA 0.483 4.802 4.320 -0.000 0.000 0.277 188 K C -1.021 175.590 176.600 0.018 0.000 1.038 188 K CA -0.583 55.701 56.287 -0.006 0.000 0.888 188 K CB 1.140 33.635 32.500 -0.008 0.000 1.091 188 K HN 0.315 nan 8.250 nan 0.000 0.467 189 V N 7.199 127.144 119.914 0.051 0.000 2.465 189 V HA 0.269 4.388 4.120 -0.000 0.000 0.279 189 V C -1.600 174.523 176.094 0.048 0.000 1.045 189 V CA -1.490 60.861 62.300 0.084 0.000 0.938 189 V CB 0.839 32.712 31.823 0.083 0.000 0.986 189 V HN 0.881 nan 8.190 nan 0.000 0.467 190 P HA 0.296 nan 4.420 nan 0.000 0.277 190 P C 0.179 177.553 177.300 0.124 0.000 1.271 190 P CA -0.094 63.048 63.100 0.069 0.000 0.795 190 P CB 0.897 32.601 31.700 0.007 0.000 1.101 191 G N -0.527 108.383 108.800 0.184 0.000 2.535 191 G HA2 0.343 4.303 3.960 -0.000 0.000 0.282 191 G HA3 0.343 4.303 3.960 -0.000 0.000 0.282 191 G C -0.405 174.658 174.900 0.271 0.000 1.350 191 G CA -0.678 44.535 45.100 0.188 0.000 1.039 191 G HN 0.365 nan 8.290 nan 0.000 0.509 192 V N 0.649 120.683 119.914 0.199 0.000 2.599 192 V HA 0.356 4.475 4.120 -0.000 0.000 0.300 192 V C -0.015 176.163 176.094 0.141 0.000 1.034 192 V CA 0.662 63.028 62.300 0.110 0.000 1.115 192 V CB -0.863 30.980 31.823 0.033 0.000 0.934 192 V HN 0.721 nan 8.190 nan 0.000 0.485 193 Y N 3.578 123.685 120.300 -0.320 0.000 2.744 193 Y HA 0.799 5.349 4.550 -0.000 0.000 0.330 193 Y C -1.797 173.643 175.900 -0.767 0.000 1.263 193 Y CA -1.844 56.010 58.100 -0.410 0.000 1.065 193 Y CB 1.568 39.929 38.460 -0.165 0.000 1.306 193 Y HN 0.396 nan 8.280 nan 0.000 0.459 194 Y N 0.084 120.424 120.300 0.067 0.000 2.477 194 Y HA 0.679 5.229 4.550 -0.000 0.000 0.347 194 Y C -1.086 174.795 175.900 -0.033 0.000 0.981 194 Y CA -1.440 56.630 58.100 -0.050 0.000 1.033 194 Y CB 2.454 40.922 38.460 0.012 0.000 1.245 194 Y HN 0.520 nan 8.280 nan 0.000 0.455 195 V N 3.082 123.008 119.914 0.021 0.000 2.444 195 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 195 V C -0.973 175.113 176.094 -0.013 0.000 1.022 195 V CA -0.909 61.379 62.300 -0.020 0.000 0.850 195 V CB 1.494 33.258 31.823 -0.099 0.000 0.992 195 V HN 0.683 nan 8.190 nan 0.000 0.426 196 D N 4.744 125.138 120.400 -0.010 0.000 2.198 196 D HA 0.566 5.206 4.640 -0.000 0.000 0.245 196 D C -0.058 176.216 176.300 -0.044 0.000 1.079 196 D CA -0.253 53.737 54.000 -0.016 0.000 0.854 196 D CB 1.744 42.544 40.800 -0.001 0.000 1.148 196 D HN 0.412 nan 8.370 nan 0.000 0.456 197 R N 1.283 121.753 120.500 -0.051 0.000 2.744 197 R HA 0.552 4.892 4.340 -0.000 0.000 0.279 197 R C -0.208 176.074 176.300 -0.029 0.000 0.977 197 R CA -0.900 55.160 56.100 -0.067 0.000 0.906 197 R CB 2.882 33.108 30.300 -0.123 0.000 1.197 197 R HN 0.183 nan 8.270 nan 0.000 0.463 198 R N 3.263 123.755 120.500 -0.014 0.000 2.468 198 R HA 0.310 4.650 4.340 -0.000 0.000 0.302 198 R C -1.510 174.813 176.300 0.040 0.000 1.041 198 R CA -0.472 55.647 56.100 0.031 0.000 0.899 198 R CB 1.014 31.345 30.300 0.052 0.000 1.167 198 R HN 0.572 nan 8.270 nan 0.000 0.483 199 L N 4.184 125.438 121.223 0.052 0.000 2.272 199 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 199 L C -0.870 176.080 176.870 0.134 0.000 1.032 199 L CA -0.248 54.631 54.840 0.065 0.000 0.810 199 L CB 1.168 43.248 42.059 0.036 0.000 1.205 199 L HN 0.665 nan 8.230 nan 0.000 0.422 200 E N 4.581 124.857 120.200 0.127 0.000 2.248 200 E HA 0.343 4.693 4.350 -0.000 0.000 0.267 200 E C -1.175 175.477 176.600 0.086 0.000 0.877 200 E CA -0.894 55.574 56.400 0.114 0.000 0.759 200 E CB 2.425 32.182 29.700 0.094 0.000 1.182 200 E HN 0.462 nan 8.360 nan 0.000 0.418 201 R N 3.682 124.219 120.500 0.063 0.000 2.267 201 R HA 0.153 4.493 4.340 -0.000 0.000 0.319 201 R C 0.482 176.771 176.300 -0.017 0.000 1.067 201 R CA -0.148 55.956 56.100 0.007 0.000 0.936 201 R CB 0.372 30.667 30.300 -0.009 0.000 1.006 201 R HN 0.544 nan 8.270 nan 0.000 0.452 202 I N 2.680 123.227 120.570 -0.039 0.000 2.731 202 I HA 0.135 4.305 4.170 -0.000 0.000 0.260 202 I C 0.409 176.498 176.117 -0.046 0.000 1.138 202 I CA 1.010 62.286 61.300 -0.039 0.000 1.461 202 I CB -0.461 37.519 38.000 -0.035 0.000 1.128 202 I HN 0.582 nan 8.210 nan 0.000 0.438 203 K N 0.422 120.780 120.400 -0.070 0.000 2.556 203 K HA 0.425 4.744 4.320 -0.000 0.000 0.274 203 K C -1.001 175.537 176.600 -0.104 0.000 0.966 203 K CA -0.590 55.668 56.287 -0.048 0.000 0.865 203 K CB 3.121 35.635 32.500 0.023 0.000 1.444 203 K HN 0.083 nan 8.250 nan 0.000 0.433 204 E N 0.423 120.586 120.200 -0.062 0.000 2.390 204 E HA 0.802 5.152 4.350 -0.000 0.000 0.277 204 E C -1.747 174.853 176.600 -0.000 0.000 0.939 204 E CA -1.289 55.053 56.400 -0.097 0.000 0.769 204 E CB 2.155 31.757 29.700 -0.163 0.000 1.251 204 E HN 0.527 nan 8.360 nan 0.000 0.450 205 A N 1.895 124.735 122.820 0.034 0.000 2.587 205 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 205 A C -1.139 176.443 177.584 -0.005 0.000 1.087 205 A CA -0.528 51.522 52.037 0.022 0.000 0.692 205 A CB 1.032 20.053 19.000 0.035 0.000 1.291 205 A HN 0.753 nan 8.150 nan 0.000 0.407 206 D N 1.170 121.556 120.400 -0.024 0.000 2.746 206 D HA -0.130 4.510 4.640 -0.000 0.000 0.241 206 D C -0.255 176.019 176.300 -0.044 0.000 1.140 206 D CA 1.671 55.654 54.000 -0.028 0.000 0.707 206 D CB -1.093 39.697 40.800 -0.016 0.000 1.034 206 D HN 0.852 nan 8.370 nan 0.000 0.423 207 K N -0.164 120.201 120.400 -0.058 0.000 3.096 207 K HA -0.268 4.051 4.320 -0.000 0.000 0.266 207 K C 0.242 176.780 176.600 -0.104 0.000 1.043 207 K CA 1.108 57.349 56.287 -0.076 0.000 0.758 207 K CB -1.122 31.337 32.500 -0.069 0.000 1.260 207 K HN 0.630 nan 8.250 nan 0.000 0.481 208 E N -2.531 117.591 120.200 -0.130 0.000 2.971 208 E HA -0.265 4.085 4.350 -0.000 0.000 0.278 208 E C 0.776 177.247 176.600 -0.216 0.000 1.009 208 E CA 1.226 57.491 56.400 -0.225 0.000 0.862 208 E CB -1.526 28.055 29.700 -0.198 0.000 1.436 208 E HN 0.745 nan 8.360 nan 0.000 0.434 209 T N -2.597 111.893 114.554 -0.106 0.000 3.100 209 T HA 0.024 4.374 4.350 -0.000 0.000 0.253 209 T C 0.156 174.857 174.700 0.001 0.000 1.118 209 T CA 0.360 62.437 62.100 -0.038 0.000 1.058 209 T CB 0.036 68.907 68.868 0.007 0.000 0.953 209 T HN 0.317 nan 8.240 nan 0.000 0.515 210 Y N 0.880 121.069 120.300 -0.185 0.000 2.373 210 Y HA 0.601 5.150 4.550 -0.000 0.000 0.336 210 Y C -1.677 174.041 175.900 -0.305 0.000 0.979 210 Y CA -1.665 56.318 58.100 -0.196 0.000 1.080 210 Y CB 1.931 40.314 38.460 -0.129 0.000 1.190 210 Y HN -0.061 nan 8.280 nan 0.000 0.446 211 V N 6.093 125.358 119.914 -1.082 0.000 2.686 211 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 211 V C -0.944 174.615 176.094 -0.893 0.000 1.065 211 V CA -1.030 60.717 62.300 -0.921 0.000 0.894 211 V CB 1.897 33.034 31.823 -1.142 0.000 1.004 211 V HN 0.773 nan 8.190 nan 0.000 0.424 212 E N 3.625 123.475 120.200 -0.583 0.000 2.151 212 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 212 E C -1.009 175.465 176.600 -0.211 0.000 0.936 212 E CA -0.489 55.701 56.400 -0.350 0.000 0.777 212 E CB 1.467 31.061 29.700 -0.177 0.000 1.108 212 E HN 0.699 nan 8.360 nan 0.000 0.401 213 Q N 2.388 122.093 119.800 -0.158 0.000 2.365 213 Q HA 0.293 4.633 4.340 -0.000 0.000 0.269 213 Q C -1.157 174.845 176.000 0.003 0.000 1.061 213 Q CA -0.867 54.901 55.803 -0.059 0.000 0.816 213 Q CB 2.243 30.948 28.738 -0.056 0.000 1.325 213 Q HN 0.539 nan 8.270 nan 0.000 0.446 214 H N 1.402 120.437 119.070 -0.058 0.000 2.637 214 H HA 0.445 5.001 4.556 -0.000 0.000 0.363 214 H C -1.549 173.752 175.328 -0.045 0.000 1.131 214 H CA -0.319 55.693 56.048 -0.059 0.000 1.183 214 H CB 2.099 31.832 29.762 -0.047 0.000 1.637 214 H HN 0.757 nan 8.280 nan 0.000 0.531 215 E N 3.568 123.442 120.200 -0.543 0.000 2.314 215 E HA 0.387 4.737 4.350 -0.000 0.000 0.272 215 E C -1.761 174.591 176.600 -0.413 0.000 0.884 215 E CA -0.859 55.348 56.400 -0.321 0.000 0.753 215 E CB 2.927 32.494 29.700 -0.221 0.000 1.213 215 E HN 0.293 nan 8.360 nan 0.000 0.432 216 V N 2.605 122.430 119.914 -0.150 0.000 2.495 216 V HA 0.894 5.014 4.120 -0.000 0.000 0.298 216 V C -1.387 174.666 176.094 -0.068 0.000 1.031 216 V CA -0.147 62.109 62.300 -0.073 0.000 0.871 216 V CB 1.281 33.129 31.823 0.042 0.000 0.988 216 V HN 0.747 nan 8.190 nan 0.000 0.432 217 A N 5.966 128.744 122.820 -0.069 0.000 2.381 217 A HA 0.834 5.154 4.320 -0.000 0.000 0.299 217 A C -1.479 176.063 177.584 -0.070 0.000 1.049 217 A CA -0.473 51.511 52.037 -0.088 0.000 0.715 217 A CB 1.923 20.839 19.000 -0.140 0.000 1.222 217 A HN 1.043 nan 8.150 nan 0.000 0.428 218 V N 1.727 121.601 119.914 -0.066 0.000 2.531 218 V HA 0.725 4.845 4.120 -0.000 0.000 0.301 218 V C 0.457 176.504 176.094 -0.079 0.000 1.034 218 V CA -0.383 61.878 62.300 -0.064 0.000 0.865 218 V CB 1.570 33.379 31.823 -0.023 0.000 0.995 218 V HN 1.308 nan 8.190 nan 0.000 0.424 219 A N 5.672 128.399 122.820 -0.156 0.000 2.310 219 A HA 0.964 5.284 4.320 -0.000 0.000 0.299 219 A C 0.023 177.568 177.584 -0.066 0.000 1.147 219 A CA -0.553 51.413 52.037 -0.118 0.000 0.818 219 A CB 0.749 19.503 19.000 -0.409 0.000 1.096 219 A HN 1.033 nan 8.150 nan 0.000 0.495 220 R N 0.798 121.329 120.500 0.052 0.000 2.680 220 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 220 R C -1.778 174.614 176.300 0.155 0.000 1.026 220 R CA -0.791 55.335 56.100 0.043 0.000 0.889 220 R CB 0.602 30.958 30.300 0.094 0.000 1.241 220 R HN 0.481 nan 8.270 nan 0.000 0.463 221 Y N 0.301 120.732 120.300 0.219 0.000 2.281 221 Y HA 0.268 4.818 4.550 -0.001 0.000 0.337 221 Y C 0.802 176.853 175.900 0.252 0.000 1.304 221 Y CA -1.039 57.225 58.100 0.274 0.000 1.465 221 Y CB 0.752 39.308 38.460 0.159 0.000 1.350 221 Y HN 0.651 nan 8.280 nan 0.000 0.575 222 C N 2.466 122.038 119.300 0.452 0.000 2.566 222 C HA 0.068 4.528 4.460 -0.000 0.000 0.393 222 C C 1.670 176.739 174.990 0.132 0.000 1.309 222 C CA -0.579 58.529 59.018 0.149 0.000 1.801 222 C CB -1.061 26.715 27.740 0.059 0.000 2.493 222 C HN 0.927 nan 8.230 nan 0.000 0.575 223 D N 2.682 123.130 120.400 0.081 0.000 2.144 223 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 223 D C 0.877 177.197 176.300 0.032 0.000 0.978 223 D CA 0.861 54.898 54.000 0.060 0.000 0.833 223 D CB -0.084 40.740 40.800 0.041 0.000 0.961 223 D HN 0.713 nan 8.370 nan 0.000 0.470 224 L N 1.622 122.853 121.223 0.013 0.000 2.514 224 L HA 0.090 4.429 4.340 -0.000 0.000 0.280 224 L C -1.615 175.259 176.870 0.006 0.000 1.223 224 L CA -1.372 53.469 54.840 0.002 0.000 0.864 224 L CB -0.323 41.728 42.059 -0.013 0.000 1.118 224 L HN 0.005 nan 8.230 nan 0.000 0.494 225 P HA 0.021 nan 4.420 nan 0.000 0.268 225 P C -0.749 176.552 177.300 0.001 0.000 1.208 225 P CA -0.118 62.984 63.100 0.003 0.000 0.777 225 P CB 0.723 32.423 31.700 0.001 0.000 0.875 226 S N 1.017 116.717 115.700 0.000 0.000 2.521 226 S HA 0.294 4.764 4.470 -0.000 0.000 0.295 226 S C 0.665 175.263 174.600 -0.002 0.000 1.098 226 S CA -0.726 57.473 58.200 -0.001 0.000 0.999 226 S CB 0.778 63.977 63.200 -0.001 0.000 1.034 226 S HN 0.159 nan 8.310 nan 0.000 0.483 227 K N 2.905 123.303 120.400 -0.002 0.000 2.365 227 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 227 K C 0.529 177.127 176.600 -0.003 0.000 1.042 227 K CA 0.508 56.794 56.287 -0.002 0.000 0.987 227 K CB -0.298 32.200 32.500 -0.002 0.000 0.779 227 K HN 0.576 nan 8.250 nan 0.000 0.484 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502