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 2hb9_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 5.094 125.009 119.914 0.002 0.000 2.350 25 V HA 0.542 4.662 4.120 -0.001 0.000 0.285 25 V C -1.738 174.357 176.094 0.003 0.000 1.014 25 V CA -1.247 61.054 62.300 0.003 0.000 0.831 25 V CB 1.011 32.836 31.823 0.003 0.000 1.000 25 V HN 0.587 nan 8.190 nan 0.000 0.433 26 P HA 0.346 nan 4.420 nan 0.000 0.274 26 P C -0.171 177.131 177.300 0.004 0.000 1.237 26 P CA -0.533 62.569 63.100 0.003 0.000 0.793 26 P CB 0.978 32.679 31.700 0.003 0.000 0.977 27 L N 1.904 123.130 121.223 0.005 0.000 2.516 27 L HA 0.089 4.428 4.340 -0.001 0.000 0.288 27 L C -1.350 175.524 176.870 0.006 0.000 1.246 27 L CA -1.348 53.496 54.840 0.006 0.000 0.844 27 L CB -0.881 41.182 42.059 0.007 0.000 1.106 27 L HN 0.381 nan 8.230 nan 0.000 0.509 28 P HA 0.063 nan 4.420 nan 0.000 0.272 28 P C -0.980 176.325 177.300 0.008 0.000 1.223 28 P CA -0.528 62.577 63.100 0.008 0.000 0.784 28 P CB 0.530 32.235 31.700 0.010 0.000 0.923 29 Q N 0.913 120.717 119.800 0.005 0.000 2.421 29 Q HA 0.180 4.519 4.340 -0.001 0.000 0.255 29 Q C 0.392 176.396 176.000 0.008 0.000 1.013 29 Q CA -0.169 55.637 55.803 0.005 0.000 0.895 29 Q CB 0.261 28.999 28.738 0.001 0.000 1.271 29 Q HN 0.447 nan 8.270 nan 0.000 0.460 30 L N 2.210 123.439 121.223 0.009 0.000 2.485 30 L HA 0.058 4.397 4.340 -0.001 0.000 0.275 30 L C 0.602 177.478 176.870 0.009 0.000 1.207 30 L CA 0.529 55.378 54.840 0.015 0.000 0.855 30 L CB 0.125 42.194 42.059 0.017 0.000 1.114 30 L HN 0.307 nan 8.230 nan 0.000 0.485 31 R N 2.544 123.055 120.500 0.018 0.000 2.393 31 R HA 0.578 4.917 4.340 -0.001 0.000 0.315 31 R C -0.521 175.787 176.300 0.013 0.000 0.952 31 R CA -0.709 55.397 56.100 0.009 0.000 0.842 31 R CB 1.648 31.958 30.300 0.016 0.000 1.163 31 R HN 0.696 nan 8.270 nan 0.000 0.450 32 A N 3.170 125.965 122.820 -0.040 0.000 2.425 32 A HA 0.221 4.541 4.320 -0.001 0.000 0.249 32 A C -0.430 177.097 177.584 -0.096 0.000 1.084 32 A CA -0.429 51.529 52.037 -0.131 0.000 0.781 32 A CB -0.067 18.804 19.000 -0.214 0.000 1.019 32 A HN 0.691 nan 8.150 nan 0.000 0.490 33 Y N 1.255 121.545 120.300 -0.017 0.000 2.496 33 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 33 Y C 0.806 176.677 175.900 -0.047 0.000 1.080 33 Y CA -0.490 57.586 58.100 -0.041 0.000 1.355 33 Y CB -0.675 37.759 38.460 -0.043 0.000 1.193 33 Y HN 0.606 nan 8.280 nan 0.000 0.523 34 T N 1.872 116.427 114.554 0.001 0.000 2.928 34 T HA 0.744 5.093 4.350 -0.001 0.000 0.284 34 T C -0.103 174.533 174.700 -0.107 0.000 1.008 34 T CA -0.453 61.607 62.100 -0.066 0.000 1.057 34 T CB 1.535 70.354 68.868 -0.082 0.000 1.018 34 T HN 1.059 nan 8.240 nan 0.000 0.493 35 V N -1.642 118.164 119.914 -0.180 0.000 3.102 35 V HA 0.610 4.729 4.120 -0.001 0.000 0.312 35 V C -0.913 174.907 176.094 -0.456 0.000 1.135 35 V CA -1.382 60.649 62.300 -0.449 0.000 1.022 35 V CB 1.594 33.181 31.823 -0.393 0.000 1.056 35 V HN 0.824 nan 8.190 nan 0.000 0.436 36 D N 1.362 121.305 120.400 -0.762 0.000 2.472 36 D HA 0.330 4.969 4.640 -0.001 0.000 0.237 36 D C 1.306 177.490 176.300 -0.193 0.000 1.141 36 D CA 0.914 54.653 54.000 -0.434 0.000 0.875 36 D CB 1.584 42.124 40.800 -0.433 0.000 1.192 36 D HN 0.968 nan 8.370 nan 0.000 0.450 37 A N 2.471 125.251 122.820 -0.066 0.000 1.948 37 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 37 A C 2.122 179.763 177.584 0.096 0.000 1.177 37 A CA 2.389 54.433 52.037 0.012 0.000 0.636 37 A CB -0.720 18.286 19.000 0.010 0.000 0.815 37 A HN 0.611 nan 8.150 nan 0.000 0.449 38 S N -1.780 114.011 115.700 0.153 0.000 2.419 38 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 38 S C 1.551 176.360 174.600 0.347 0.000 1.016 38 S CA 1.283 59.623 58.200 0.233 0.000 0.974 38 S CB -0.724 62.629 63.200 0.254 0.000 0.786 38 S HN 0.674 nan 8.310 nan 0.000 0.492 39 W N 1.454 122.792 121.300 0.064 0.000 2.465 39 W HA 0.347 5.007 4.660 0.000 0.000 0.268 39 W C 1.561 178.099 176.519 0.031 0.000 1.242 39 W CA -0.199 57.186 57.345 0.068 0.000 1.248 39 W CB -0.615 28.896 29.460 0.085 0.000 1.118 39 W HN 0.324 nan 8.180 nan 0.000 0.587 40 L N 0.050 121.415 121.223 0.238 0.000 2.857 40 L HA 0.193 4.533 4.340 -0.001 0.000 0.249 40 L C 0.624 177.511 176.870 0.028 0.000 1.172 40 L CA -0.091 54.813 54.840 0.107 0.000 0.980 40 L CB -0.143 41.963 42.059 0.077 0.000 1.299 40 L HN -0.337 nan 8.230 nan 0.000 0.535 41 Q N 2.266 122.093 119.800 0.046 0.000 2.377 41 Q HA 0.294 4.634 4.340 -0.001 0.000 0.249 41 Q C -2.438 173.519 176.000 -0.072 0.000 1.005 41 Q CA -2.098 53.706 55.803 0.003 0.000 0.912 41 Q CB 0.983 29.753 28.738 0.055 0.000 1.223 41 Q HN -0.078 nan 8.270 nan 0.000 0.459 42 P HA 0.049 nan 4.420 nan 0.000 0.266 42 P C -0.907 176.339 177.300 -0.090 0.000 1.195 42 P CA 0.370 63.223 63.100 -0.412 0.000 0.768 42 P CB 0.448 31.884 31.700 -0.439 0.000 0.838 43 M N 0.726 120.351 119.600 0.042 0.000 2.572 43 M HA 0.814 5.294 4.480 -0.001 0.000 0.299 43 M C -0.700 175.712 176.300 0.187 0.000 1.205 43 M CA -1.324 54.048 55.300 0.121 0.000 0.876 43 M CB 2.326 34.992 32.600 0.111 0.000 1.728 43 M HN 0.172 nan 8.290 nan 0.000 0.458 44 A N 1.426 124.321 122.820 0.125 0.000 2.386 44 A HA 0.624 4.943 4.320 -0.001 0.000 0.246 44 A C -2.467 175.167 177.584 0.083 0.000 1.089 44 A CA -1.090 51.001 52.037 0.089 0.000 0.790 44 A CB -0.946 18.097 19.000 0.073 0.000 1.042 44 A HN 0.646 nan 8.150 nan 0.000 0.497 45 P HA 0.209 nan 4.420 nan 0.000 0.264 45 P C -0.885 176.608 177.300 0.321 0.000 1.193 45 P CA 0.224 63.404 63.100 0.133 0.000 0.763 45 P CB 0.292 31.957 31.700 -0.060 0.000 0.810 46 L N 3.535 124.926 121.223 0.279 0.000 2.319 46 L HA 0.361 4.700 4.340 -0.001 0.000 0.281 46 L C -0.145 176.731 176.870 0.010 0.000 1.005 46 L CA -0.505 54.427 54.840 0.154 0.000 0.828 46 L CB 1.351 43.419 42.059 0.015 0.000 1.227 46 L HN 0.260 nan 8.230 nan 0.000 0.415 47 Q N 3.672 123.263 119.800 -0.348 0.000 2.304 47 Q HA 0.217 4.556 4.340 -0.001 0.000 0.260 47 Q C 0.125 175.848 176.000 -0.462 0.000 0.965 47 Q CA -0.189 55.005 55.803 -1.016 0.000 0.898 47 Q CB 0.934 28.772 28.738 -1.500 0.000 1.196 47 Q HN 0.779 nan 8.270 nan 0.000 0.402 48 I N 1.820 122.140 120.570 -0.417 0.000 3.039 48 I HA 0.319 4.489 4.170 -0.001 0.000 0.270 48 I C 0.670 176.698 176.117 -0.147 0.000 1.150 48 I CA 0.658 61.866 61.300 -0.154 0.000 1.448 48 I CB -0.693 37.227 38.000 -0.134 0.000 1.197 48 I HN 0.645 nan 8.210 nan 0.000 0.450 49 A N 0.139 122.815 122.820 -0.240 0.000 2.534 49 A HA 0.431 4.751 4.320 -0.001 0.000 0.300 49 A C 0.150 177.577 177.584 -0.262 0.000 1.223 49 A CA -0.281 51.652 52.037 -0.174 0.000 0.666 49 A CB 0.211 19.172 19.000 -0.065 0.000 1.316 49 A HN 0.014 nan 8.150 nan 0.000 0.468 50 D N 0.190 120.467 120.400 -0.206 0.000 2.149 50 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 50 D C 0.373 176.264 176.300 -0.682 0.000 0.990 50 D CA 1.822 55.579 54.000 -0.404 0.000 0.839 50 D CB -0.030 40.574 40.800 -0.328 0.000 0.948 50 D HN 0.543 nan 8.370 nan 0.000 0.460 51 H N -1.461 117.655 119.070 0.076 0.000 2.665 51 H HA 0.277 4.832 4.556 -0.001 0.000 0.248 51 H C -0.334 175.129 175.328 0.226 0.000 1.175 51 H CA -0.017 56.142 56.048 0.186 0.000 0.952 51 H CB 0.541 30.393 29.762 0.150 0.000 1.883 51 H HN -0.132 nan 8.280 nan 0.000 0.623 52 T N 1.034 115.665 114.554 0.129 0.000 2.840 52 T HA 0.291 4.641 4.350 -0.001 0.000 0.287 52 T C -0.852 173.791 174.700 -0.096 0.000 0.991 52 T CA -0.511 61.688 62.100 0.164 0.000 0.964 52 T CB 1.323 70.354 68.868 0.271 0.000 0.954 52 T HN 0.166 nan 8.240 nan 0.000 0.438 53 W N 1.869 123.155 121.300 -0.023 0.000 2.819 53 W HA 0.561 5.220 4.660 -0.001 0.000 0.337 53 W C -0.179 176.240 176.519 -0.167 0.000 1.077 53 W CA -0.967 56.325 57.345 -0.088 0.000 1.226 53 W CB 1.393 30.805 29.460 -0.080 0.000 1.419 53 W HN 0.421 nan 8.180 nan 0.000 0.502 54 Q N 3.974 123.746 119.800 -0.047 0.000 2.295 54 Q HA 0.342 4.682 4.340 -0.001 0.000 0.259 54 Q C -0.058 175.876 176.000 -0.111 0.000 0.976 54 Q CA 0.406 56.060 55.803 -0.249 0.000 0.923 54 Q CB 0.489 28.810 28.738 -0.695 0.000 1.185 54 Q HN 0.614 nan 8.270 nan 0.000 0.410 55 I N 0.993 121.501 120.570 -0.103 0.000 4.102 55 I HA 0.570 4.740 4.170 -0.001 0.000 0.325 55 I C 0.634 176.738 176.117 -0.022 0.000 1.471 55 I CA -0.535 60.720 61.300 -0.074 0.000 1.133 55 I CB 0.650 38.577 38.000 -0.122 0.000 1.184 55 I HN 0.532 nan 8.210 nan 0.000 0.451 56 G N 1.789 110.587 108.800 -0.002 0.000 2.928 56 G HA2 0.458 4.417 3.960 -0.001 0.000 0.163 56 G HA3 0.458 4.417 3.960 -0.001 0.000 0.163 56 G C 0.179 175.194 174.900 0.192 0.000 1.573 56 G CA 0.663 45.828 45.100 0.107 0.000 1.084 56 G HN 0.393 nan 8.290 nan 0.000 0.569 68 D N 0.452 120.956 120.400 0.173 0.000 2.503 68 D HA 0.316 4.956 4.640 -0.001 0.000 0.218 68 D C -0.568 175.637 176.300 -0.157 0.000 1.183 68 D CA 0.189 54.218 54.000 0.047 0.000 0.827 68 D CB 1.027 41.909 40.800 0.136 0.000 1.034 68 D HN 0.119 nan 8.370 nan 0.000 0.510 69 L N 0.785 121.981 121.223 -0.044 0.000 2.376 69 L HA 0.334 4.674 4.340 -0.001 0.000 0.275 69 L C 0.014 176.915 176.870 0.052 0.000 0.987 69 L CA -0.494 54.265 54.840 -0.135 0.000 0.828 69 L CB 2.356 44.311 42.059 -0.173 0.000 1.249 69 L HN -0.307 nan 8.230 nan 0.000 0.409 70 T N 2.488 117.096 114.554 0.089 0.000 2.901 70 T HA 0.501 4.851 4.350 -0.001 0.000 0.301 70 T C 0.076 174.793 174.700 0.028 0.000 1.012 70 T CA -0.237 61.936 62.100 0.122 0.000 1.135 70 T CB 1.031 70.020 68.868 0.202 0.000 0.936 70 T HN 0.653 nan 8.240 nan 0.000 0.539 71 A N 4.118 126.898 122.820 -0.066 0.000 2.499 71 A HA 0.596 4.915 4.320 -0.001 0.000 0.280 71 A C -0.638 176.850 177.584 -0.160 0.000 1.135 71 A CA -0.702 51.280 52.037 -0.092 0.000 0.744 71 A CB 0.653 19.624 19.000 -0.050 0.000 1.213 71 A HN 0.802 nan 8.150 nan 0.000 0.434 72 L N 2.730 123.815 121.223 -0.229 0.000 2.275 72 L HA 0.468 4.807 4.340 -0.001 0.000 0.288 72 L C -0.491 176.284 176.870 -0.158 0.000 1.046 72 L CA -0.759 53.957 54.840 -0.208 0.000 0.805 72 L CB 1.428 43.319 42.059 -0.281 0.000 1.193 72 L HN 0.677 nan 8.230 nan 0.000 0.426 73 L N 5.234 126.422 121.223 -0.058 0.000 2.272 73 L HA 0.492 4.832 4.340 -0.001 0.000 0.289 73 L C -0.563 176.341 176.870 0.056 0.000 1.032 73 L CA -0.132 54.683 54.840 -0.042 0.000 0.810 73 L CB 1.603 43.640 42.059 -0.038 0.000 1.205 73 L HN 0.246 nan 8.230 nan 0.000 0.422 74 V N 5.446 125.352 119.914 -0.013 0.000 2.357 74 V HA 0.443 4.563 4.120 -0.001 0.000 0.284 74 V C -0.305 175.834 176.094 0.075 0.000 1.018 74 V CA -0.587 61.756 62.300 0.073 0.000 0.841 74 V CB 1.303 33.124 31.823 -0.003 0.000 0.991 74 V HN 0.746 nan 8.190 nan 0.000 0.437 75 Q N 3.021 122.918 119.800 0.163 0.000 2.290 75 Q HA 0.628 4.968 4.340 -0.001 0.000 0.259 75 Q C 0.059 176.096 176.000 0.062 0.000 0.941 75 Q CA -0.436 55.431 55.803 0.106 0.000 0.912 75 Q CB 2.268 31.092 28.738 0.145 0.000 1.244 75 Q HN 0.902 nan 8.270 nan 0.000 0.441 76 T N -1.780 112.769 114.554 -0.008 0.000 2.907 76 T HA 0.463 4.812 4.350 -0.001 0.000 0.290 76 T C -2.182 172.478 174.700 -0.065 0.000 1.066 76 T CA -2.156 59.904 62.100 -0.066 0.000 1.012 76 T CB 1.370 70.218 68.868 -0.035 0.000 1.184 76 T HN 0.171 nan 8.240 nan 0.000 0.522 77 P HA 0.162 nan 4.420 nan 0.000 0.228 77 P C 0.118 177.396 177.300 -0.037 0.000 1.151 77 P CA 0.702 63.769 63.100 -0.055 0.000 0.770 77 P CB 0.095 31.761 31.700 -0.056 0.000 0.786 78 D N -0.627 119.752 120.400 -0.035 0.000 2.696 78 D HA 0.369 5.008 4.640 -0.001 0.000 0.269 78 D C 0.853 177.134 176.300 -0.032 0.000 1.319 78 D CA 0.259 54.242 54.000 -0.028 0.000 0.826 78 D CB 0.613 41.399 40.800 -0.022 0.000 1.086 78 D HN 0.047 nan 8.370 nan 0.000 0.481 79 G N 0.410 109.188 108.800 -0.036 0.000 2.525 79 G HA2 0.265 4.224 3.960 -0.001 0.000 0.685 79 G HA3 0.265 4.224 3.960 -0.001 0.000 0.685 79 G C -0.974 173.898 174.900 -0.048 0.000 1.290 79 G CA -0.494 44.579 45.100 -0.044 0.000 0.915 79 G HN 0.369 nan 8.290 nan 0.000 0.548 80 A N -1.143 121.637 122.820 -0.067 0.000 2.356 80 A HA 0.935 5.255 4.320 -0.001 0.000 0.323 80 A C -0.187 177.319 177.584 -0.130 0.000 1.119 80 A CA -0.215 51.775 52.037 -0.078 0.000 0.790 80 A CB 2.048 20.998 19.000 -0.082 0.000 1.273 80 A HN 1.934 nan 8.150 nan 0.000 0.452 81 V N 1.559 121.371 119.914 -0.170 0.000 2.555 81 V HA 0.501 4.621 4.120 -0.001 0.000 0.302 81 V C -0.771 175.135 176.094 -0.313 0.000 1.038 81 V CA -0.504 61.605 62.300 -0.318 0.000 0.887 81 V CB 1.393 32.892 31.823 -0.541 0.000 0.991 81 V HN 0.791 nan 8.190 nan 0.000 0.434 82 L N 5.829 126.859 121.223 -0.323 0.000 2.313 82 L HA 0.655 4.994 4.340 -0.001 0.000 0.283 82 L C -0.941 175.722 176.870 -0.345 0.000 1.013 82 L CA -0.072 54.601 54.840 -0.279 0.000 0.816 82 L CB 1.352 43.295 42.059 -0.194 0.000 1.236 82 L HN 0.538 nan 8.230 nan 0.000 0.419 83 L N 5.599 126.617 121.223 -0.341 0.000 2.277 83 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 83 L C -0.703 176.092 176.870 -0.124 0.000 1.028 83 L CA -0.325 54.339 54.840 -0.294 0.000 0.835 83 L CB 0.711 42.552 42.059 -0.364 0.000 1.215 83 L HN 0.623 nan 8.230 nan 0.000 0.425 84 D N 2.263 122.644 120.400 -0.032 0.000 10.788 84 D HA -0.130 4.510 4.640 -0.001 0.000 0.346 84 D C 0.648 176.936 176.300 -0.020 0.000 3.133 84 D CA 1.278 55.297 54.000 0.031 0.000 2.671 84 D CB 0.010 40.902 40.800 0.154 0.000 1.209 84 D HN 0.752 nan 8.370 nan 0.000 0.941 85 G N -0.147 108.647 108.800 -0.010 0.000 3.104 85 G HA2 0.574 4.534 3.960 -0.001 0.000 0.237 85 G HA3 0.574 4.534 3.960 -0.001 0.000 0.237 85 G C 0.874 175.769 174.900 -0.008 0.000 1.035 85 G CA 1.167 46.255 45.100 -0.020 0.000 0.844 85 G HN 1.277 nan 8.290 nan 0.000 0.531 86 G N 0.706 109.494 108.800 -0.020 0.000 2.498 86 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.245 86 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.245 86 G C 0.363 175.215 174.900 -0.079 0.000 1.204 86 G CA 0.058 45.117 45.100 -0.068 0.000 0.933 86 G HN 0.243 nan 8.290 nan 0.000 0.574 90 Q N 0.331 120.167 119.800 0.059 0.000 2.444 90 Q HA 0.159 4.498 4.340 -0.001 0.000 0.206 90 Q C 1.179 177.211 176.000 0.052 0.000 0.948 90 Q CA 0.698 56.528 55.803 0.044 0.000 0.946 90 Q CB -0.113 28.641 28.738 0.027 0.000 1.027 90 Q HN 0.451 nan 8.270 nan 0.000 0.513 91 M N 0.198 119.836 119.600 0.063 0.000 2.561 91 M HA 0.171 4.650 4.480 -0.001 0.000 0.238 91 M C 1.879 178.233 176.300 0.090 0.000 1.131 91 M CA 0.468 55.823 55.300 0.092 0.000 1.046 91 M CB 0.123 32.780 32.600 0.096 0.000 1.532 91 M HN 0.312 nan 8.290 nan 0.000 0.497 92 A N 0.216 123.068 122.820 0.054 0.000 1.873 92 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 92 A C 2.273 179.869 177.584 0.020 0.000 1.193 92 A CA 2.370 54.424 52.037 0.028 0.000 0.629 92 A CB -0.820 18.193 19.000 0.022 0.000 0.826 92 A HN 0.416 nan 8.150 nan 0.000 0.447 93 S N -1.413 114.309 115.700 0.036 0.000 2.368 93 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 93 S C 1.915 176.534 174.600 0.032 0.000 1.030 93 S CA 1.623 59.839 58.200 0.026 0.000 0.999 93 S CB -0.528 62.692 63.200 0.033 0.000 0.844 93 S HN 0.870 nan 8.310 nan 0.000 0.459 94 H N 1.709 120.771 119.070 -0.013 0.000 2.321 94 H HA 0.035 4.591 4.556 -0.001 0.000 0.300 94 H C 1.846 177.157 175.328 -0.030 0.000 1.087 94 H CA 1.630 57.668 56.048 -0.016 0.000 1.319 94 H CB -0.542 29.217 29.762 -0.005 0.000 1.379 94 H HN 0.269 nan 8.280 nan 0.000 0.501 95 L N -0.228 120.886 121.223 -0.183 0.000 2.042 95 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 95 L C 2.634 179.380 176.870 -0.207 0.000 1.076 95 L CA 1.364 56.068 54.840 -0.228 0.000 0.749 95 L CB -0.497 41.505 42.059 -0.094 0.000 0.893 95 L HN 0.323 nan 8.230 nan 0.000 0.432 96 L N -0.730 120.413 121.223 -0.133 0.000 2.093 96 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 96 L C 2.215 179.008 176.870 -0.128 0.000 1.085 96 L CA 0.936 55.710 54.840 -0.111 0.000 0.755 96 L CB -0.593 41.424 42.059 -0.069 0.000 0.904 96 L HN 0.270 nan 8.230 nan 0.000 0.435 97 D N -0.177 120.140 120.400 -0.138 0.000 2.117 97 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 97 D C 1.971 178.166 176.300 -0.175 0.000 0.982 97 D CA 0.977 54.901 54.000 -0.126 0.000 0.828 97 D CB -0.254 40.497 40.800 -0.082 0.000 0.967 97 D HN 0.204 nan 8.370 nan 0.000 0.464 98 N N 0.202 118.737 118.700 -0.275 0.000 2.188 98 N HA -0.053 4.686 4.740 -0.001 0.000 0.184 98 N C 1.900 177.265 175.510 -0.242 0.000 1.018 98 N CA 0.568 53.454 53.050 -0.274 0.000 0.858 98 N CB -0.230 38.044 38.487 -0.356 0.000 0.989 98 N HN 0.229 nan 8.380 nan 0.000 0.426 99 M N 0.641 120.111 119.600 -0.216 0.000 2.080 99 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 99 M C 2.117 178.312 176.300 -0.175 0.000 1.068 99 M CA 1.471 56.657 55.300 -0.191 0.000 1.109 99 M CB -0.166 32.342 32.600 -0.153 0.000 1.342 99 M HN 0.049 nan 8.290 nan 0.000 0.405 100 K N 0.381 120.693 120.400 -0.147 0.000 2.063 100 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 100 K C 1.894 178.412 176.600 -0.136 0.000 1.048 100 K CA 1.540 57.754 56.287 -0.121 0.000 0.928 100 K CB -0.130 32.314 32.500 -0.094 0.000 0.713 100 K HN 0.311 nan 8.250 nan 0.000 0.442 101 A N 1.277 124.003 122.820 -0.156 0.000 2.019 101 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 101 A C 1.839 179.283 177.584 -0.233 0.000 1.164 101 A CA 1.143 53.080 52.037 -0.168 0.000 0.644 101 A CB -0.292 18.610 19.000 -0.163 0.000 0.805 101 A HN 0.234 nan 8.150 nan 0.000 0.449 102 R N -1.448 118.874 120.500 -0.296 0.000 2.310 102 R HA 0.121 4.460 4.340 -0.001 0.000 0.202 102 R C 1.220 177.368 176.300 -0.253 0.000 0.933 102 R CA 0.778 56.641 56.100 -0.395 0.000 1.054 102 R CB -0.246 29.736 30.300 -0.530 0.000 0.985 102 R HN 0.815 nan 8.270 nan 0.000 0.489 103 G N 0.703 109.397 108.800 -0.176 0.000 2.141 103 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.231 103 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.231 103 G C -0.031 174.807 174.900 -0.102 0.000 0.984 103 G CA 0.014 45.043 45.100 -0.118 0.000 0.660 103 G HN 0.137 nan 8.290 nan 0.000 0.525 104 V N 2.582 122.424 119.914 -0.120 0.000 2.333 104 V HA 0.591 4.710 4.120 -0.001 0.000 0.274 104 V C 1.099 177.138 176.094 -0.092 0.000 1.028 104 V CA 0.083 62.322 62.300 -0.102 0.000 0.851 104 V CB 0.938 32.691 31.823 -0.117 0.000 1.000 104 V HN 0.687 nan 8.190 nan 0.000 0.456 105 T N 3.397 117.907 114.554 -0.073 0.000 2.849 105 T HA 0.302 4.651 4.350 -0.001 0.000 0.284 105 T C -1.593 173.069 174.700 -0.063 0.000 1.004 105 T CA -1.657 60.404 62.100 -0.064 0.000 1.021 105 T CB 1.398 70.235 68.868 -0.051 0.000 1.013 105 T HN 0.362 nan 8.240 nan 0.000 0.527 106 P HA -0.125 nan 4.420 nan 0.000 0.216 106 P C 1.649 178.919 177.300 -0.050 0.000 1.154 106 P CA 1.070 64.138 63.100 -0.054 0.000 0.865 106 P CB 0.008 31.681 31.700 -0.044 0.000 0.789 107 R N -0.216 120.257 120.500 -0.044 0.000 2.127 107 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 107 R C 1.286 177.559 176.300 -0.046 0.000 1.134 107 R CA 1.677 57.753 56.100 -0.041 0.000 0.975 107 R CB -0.508 29.771 30.300 -0.035 0.000 0.865 107 R HN 0.131 nan 8.270 nan 0.000 0.447 108 D N 0.127 120.496 120.400 -0.052 0.000 2.323 108 D HA -0.066 4.573 4.640 -0.001 0.000 0.209 108 D C 0.066 176.326 176.300 -0.066 0.000 0.973 108 D CA 0.310 54.277 54.000 -0.055 0.000 0.874 108 D CB 0.029 40.794 40.800 -0.058 0.000 0.930 108 D HN 0.103 nan 8.370 nan 0.000 0.521 109 L N 2.047 123.226 121.223 -0.073 0.000 2.325 109 L HA 0.117 4.456 4.340 -0.001 0.000 0.284 109 L C 1.153 177.971 176.870 -0.088 0.000 1.089 109 L CA 0.145 54.932 54.840 -0.089 0.000 0.836 109 L CB 0.442 42.445 42.059 -0.092 0.000 1.184 109 L HN -0.262 nan 8.230 nan 0.000 0.444 110 R N 3.991 124.431 120.500 -0.100 0.000 2.146 110 R HA 0.316 4.655 4.340 -0.001 0.000 0.206 110 R C -0.523 175.707 176.300 -0.117 0.000 1.049 110 R CA 0.133 56.176 56.100 -0.094 0.000 1.029 110 R CB -0.001 30.248 30.300 -0.085 0.000 0.949 110 R HN 0.485 nan 8.270 nan 0.000 0.471 111 L N 0.562 121.685 121.223 -0.166 0.000 2.455 111 L HA 0.517 4.856 4.340 -0.001 0.000 0.264 111 L C -1.461 175.249 176.870 -0.266 0.000 0.968 111 L CA -0.577 54.132 54.840 -0.219 0.000 0.827 111 L CB 2.120 44.006 42.059 -0.287 0.000 1.317 111 L HN -0.095 nan 8.230 nan 0.000 0.407 112 I N 5.473 125.899 120.570 -0.239 0.000 2.406 112 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 112 I C -0.812 175.129 176.117 -0.294 0.000 0.999 112 I CA -0.479 60.675 61.300 -0.244 0.000 1.124 112 I CB 1.648 39.562 38.000 -0.143 0.000 1.289 112 I HN 0.468 nan 8.210 nan 0.000 0.441 113 L N 6.615 127.592 121.223 -0.410 0.000 2.319 113 L HA 0.679 5.019 4.340 -0.001 0.000 0.267 113 L C -0.823 175.933 176.870 -0.190 0.000 1.011 113 L CA -0.876 53.681 54.840 -0.472 0.000 0.818 113 L CB 2.109 43.451 42.059 -1.194 0.000 1.316 113 L HN 0.400 nan 8.230 nan 0.000 0.432 114 L N -0.015 121.257 121.223 0.081 0.000 2.401 114 L HA 0.373 4.712 4.340 -0.001 0.000 0.266 114 L C 0.822 177.909 176.870 0.362 0.000 0.991 114 L CA -0.367 54.582 54.840 0.182 0.000 0.818 114 L CB 2.366 44.498 42.059 0.122 0.000 1.321 114 L HN 0.810 nan 8.230 nan 0.000 0.413 115 S N 0.045 115.883 115.700 0.231 0.000 2.335 115 S HA -0.008 4.462 4.470 -0.001 0.000 0.217 115 S C 0.440 175.124 174.600 0.141 0.000 1.032 115 S CA 0.642 58.917 58.200 0.125 0.000 0.985 115 S CB -0.248 62.867 63.200 -0.142 0.000 0.896 115 S HN 0.818 nan 8.310 nan 0.000 0.445 116 H N -1.388 117.685 119.070 0.005 0.000 3.037 116 H HA 0.649 5.204 4.556 -0.001 0.000 0.355 116 H C -1.254 174.109 175.328 0.058 0.000 1.263 116 H CA -0.554 55.496 56.048 0.004 0.000 1.129 116 H CB 1.237 30.985 29.762 -0.023 0.000 1.861 116 H HN 0.241 nan 8.280 nan 0.000 0.546 117 A N 2.543 125.434 122.820 0.119 0.000 3.197 117 A HA 0.204 4.523 4.320 -0.001 0.000 0.263 117 A C -0.412 177.355 177.584 0.305 0.000 1.524 117 A CA -0.293 51.836 52.037 0.153 0.000 1.176 117 A CB -1.359 17.770 19.000 0.215 0.000 1.096 117 A HN 0.700 nan 8.150 nan 0.000 0.655 118 H N -1.146 118.044 119.070 0.201 0.000 2.544 118 H HA 0.463 5.019 4.556 -0.001 0.000 0.342 118 H C 1.534 176.750 175.328 -0.186 0.000 1.185 118 H CA -0.487 55.715 56.048 0.257 0.000 1.264 118 H CB 1.725 31.837 29.762 0.583 0.000 1.607 118 H HN 0.378 nan 8.280 nan 0.000 0.550 119 A N 1.028 123.848 122.820 0.000 0.000 1.978 119 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 119 A C 1.639 179.130 177.584 -0.155 0.000 1.170 119 A CA 1.995 53.902 52.037 -0.217 0.000 0.636 119 A CB -0.424 18.561 19.000 -0.024 0.000 0.810 119 A HN 0.874 nan 8.150 nan 0.000 0.448 120 D N -2.300 118.027 120.400 -0.122 0.000 2.349 120 D HA -0.063 4.577 4.640 -0.001 0.000 0.224 120 D C 0.988 176.817 176.300 -0.785 0.000 1.029 120 D CA 0.753 54.587 54.000 -0.276 0.000 0.879 120 D CB -0.413 40.334 40.800 -0.089 0.000 0.906 120 D HN 0.652 nan 8.370 nan 0.000 0.528 121 H N -0.439 118.544 119.070 -0.145 0.000 2.824 121 H HA 0.398 4.954 4.556 -0.001 0.000 0.238 121 H C 1.174 176.389 175.328 -0.188 0.000 0.931 121 H CA 0.617 56.549 56.048 -0.194 0.000 1.090 121 H CB 0.517 30.092 29.762 -0.310 0.000 1.433 121 H HN 0.244 nan 8.280 nan 0.000 0.437 122 A N 1.181 123.875 122.820 -0.209 0.000 2.348 122 A HA 0.325 4.644 4.320 -0.001 0.000 0.224 122 A C 2.300 179.677 177.584 -0.345 0.000 1.227 122 A CA 0.678 52.569 52.037 -0.243 0.000 0.885 122 A CB -0.461 18.405 19.000 -0.222 0.000 0.933 122 A HN 0.330 nan 8.150 nan 0.000 0.506 123 G N 2.041 110.630 108.800 -0.351 0.000 2.574 123 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 123 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 123 G C -0.155 174.758 174.900 0.021 0.000 1.173 123 G CA 1.661 46.659 45.100 -0.169 0.000 0.772 123 G HN 0.544 nan 8.290 nan 0.000 0.585 124 P HA 0.243 nan 4.420 nan 0.000 0.262 124 P C 1.555 178.879 177.300 0.040 0.000 1.304 124 P CA -0.124 63.001 63.100 0.042 0.000 0.859 124 P CB 0.654 32.369 31.700 0.025 0.000 1.310 125 V N 1.281 121.221 119.914 0.043 0.000 2.287 125 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 125 V C 2.802 178.928 176.094 0.054 0.000 1.053 125 V CA 2.491 64.814 62.300 0.040 0.000 1.027 125 V CB -1.534 30.320 31.823 0.051 0.000 0.646 125 V HN 0.146 nan 8.190 nan 0.000 0.447 126 A N -0.445 122.430 122.820 0.093 0.000 1.908 126 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 126 A C 2.305 179.916 177.584 0.045 0.000 1.181 126 A CA 2.259 54.339 52.037 0.072 0.000 0.627 126 A CB -0.552 18.503 19.000 0.091 0.000 0.818 126 A HN 0.657 nan 8.150 nan 0.000 0.445 127 E N -0.265 119.963 120.200 0.047 0.000 2.072 127 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 127 E C 1.958 178.565 176.600 0.012 0.000 0.985 127 E CA 0.921 57.338 56.400 0.030 0.000 0.801 127 E CB -0.212 29.508 29.700 0.034 0.000 0.750 127 E HN 0.623 nan 8.360 nan 0.000 0.452 128 L N 0.757 121.984 121.223 0.007 0.000 2.042 128 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 128 L C 2.618 179.477 176.870 -0.018 0.000 1.076 128 L CA 1.463 56.294 54.840 -0.013 0.000 0.749 128 L CB -0.354 41.690 42.059 -0.025 0.000 0.893 128 L HN 0.083 nan 8.230 nan 0.000 0.432 129 K N -0.224 120.171 120.400 -0.009 0.000 2.057 129 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 129 K C 2.235 178.829 176.600 -0.009 0.000 1.049 129 K CA 1.242 57.523 56.287 -0.011 0.000 0.931 129 K CB -0.158 32.341 32.500 -0.001 0.000 0.714 129 K HN 0.307 nan 8.250 nan 0.000 0.440 130 R N 0.521 121.020 120.500 -0.001 0.000 2.092 130 R HA -0.062 4.278 4.340 -0.001 0.000 0.231 130 R C 1.963 178.258 176.300 -0.008 0.000 1.119 130 R CA 1.119 57.218 56.100 -0.002 0.000 0.970 130 R CB -0.078 30.224 30.300 0.004 0.000 0.864 130 R HN 0.145 nan 8.270 nan 0.000 0.440 131 R N 0.223 120.716 120.500 -0.011 0.000 2.334 131 R HA 0.054 4.393 4.340 -0.001 0.000 0.216 131 R C 0.423 176.708 176.300 -0.026 0.000 0.905 131 R CA 0.513 56.603 56.100 -0.017 0.000 1.064 131 R CB 0.772 31.062 30.300 -0.015 0.000 1.046 131 R HN 0.221 nan 8.270 nan 0.000 0.508 132 T N -5.745 108.792 114.554 -0.029 0.000 2.778 132 T HA 0.344 4.693 4.350 -0.001 0.000 0.293 132 T C 0.894 175.572 174.700 -0.037 0.000 1.144 132 T CA -0.591 61.486 62.100 -0.038 0.000 1.010 132 T CB 1.682 70.520 68.868 -0.050 0.000 1.325 132 T HN -0.038 nan 8.240 nan 0.000 0.515 133 G N -0.181 108.593 108.800 -0.042 0.000 3.026 133 G HA2 0.443 4.403 3.960 -0.001 0.000 0.208 133 G HA3 0.443 4.403 3.960 -0.001 0.000 0.208 133 G C 0.626 175.498 174.900 -0.048 0.000 1.169 133 G CA 0.079 45.154 45.100 -0.041 0.000 0.788 133 G HN 1.172 nan 8.290 nan 0.000 0.533 134 A N 0.457 123.244 122.820 -0.054 0.000 2.440 134 A HA 0.571 4.890 4.320 -0.001 0.000 0.251 134 A C 0.384 177.934 177.584 -0.057 0.000 1.089 134 A CA -0.039 51.958 52.037 -0.068 0.000 0.779 134 A CB 0.540 19.491 19.000 -0.081 0.000 1.022 134 A HN 0.315 nan 8.150 nan 0.000 0.492 135 K N 1.076 121.436 120.400 -0.066 0.000 2.166 135 K HA 0.621 4.941 4.320 -0.001 0.000 0.245 135 K C -1.124 175.434 176.600 -0.070 0.000 0.967 135 K CA -0.730 55.525 56.287 -0.054 0.000 0.863 135 K CB 2.112 34.584 32.500 -0.046 0.000 1.107 135 K HN 0.406 nan 8.250 nan 0.000 0.436 136 V N 1.476 121.363 119.914 -0.046 0.000 2.435 136 V HA 0.521 4.640 4.120 -0.001 0.000 0.290 136 V C -0.599 175.479 176.094 -0.027 0.000 1.030 136 V CA -0.714 61.559 62.300 -0.046 0.000 0.881 136 V CB 1.436 33.252 31.823 -0.011 0.000 0.983 136 V HN 0.896 nan 8.190 nan 0.000 0.445 137 A N 3.970 126.766 122.820 -0.039 0.000 2.331 137 A HA 1.007 5.326 4.320 -0.001 0.000 0.320 137 A C -0.245 177.408 177.584 0.115 0.000 1.138 137 A CA -0.050 52.005 52.037 0.030 0.000 0.790 137 A CB 1.514 20.520 19.000 0.009 0.000 1.206 137 A HN 1.532 nan 8.150 nan 0.000 0.470 138 A N 2.310 125.224 122.820 0.157 0.000 2.610 138 A HA 0.696 5.016 4.320 -0.001 0.000 0.291 138 A C -0.544 177.126 177.584 0.144 0.000 1.086 138 A CA -0.657 51.492 52.037 0.188 0.000 0.677 138 A CB 0.743 19.813 19.000 0.117 0.000 1.278 138 A HN 1.337 nan 8.150 nan 0.000 0.414 139 N N 0.550 119.291 118.700 0.069 0.000 2.354 139 N HA 0.456 5.195 4.740 -0.001 0.000 0.246 139 N C 1.100 176.601 175.510 -0.016 0.000 1.285 139 N CA 0.204 53.257 53.050 0.005 0.000 0.925 139 N CB 0.502 38.771 38.487 -0.363 0.000 1.174 139 N HN 0.950 nan 8.380 nan 0.000 0.478 140 A N -0.107 122.715 122.820 0.003 0.000 1.902 140 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 140 A C 1.891 179.451 177.584 -0.039 0.000 1.181 140 A CA 1.239 53.276 52.037 -0.000 0.000 0.623 140 A CB -0.696 18.315 19.000 0.018 0.000 0.818 140 A HN 0.751 nan 8.150 nan 0.000 0.443 141 E N 0.181 120.325 120.200 -0.093 0.000 2.051 141 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 141 E C 2.398 178.954 176.600 -0.074 0.000 0.991 141 E CA 1.494 57.829 56.400 -0.108 0.000 0.799 141 E CB -0.511 29.087 29.700 -0.170 0.000 0.748 141 E HN 0.563 nan 8.360 nan 0.000 0.449 142 S N 0.907 116.558 115.700 -0.080 0.000 2.368 142 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 142 S C 2.083 176.702 174.600 0.032 0.000 1.030 142 S CA 1.031 59.225 58.200 -0.011 0.000 0.999 142 S CB -0.183 63.018 63.200 0.001 0.000 0.844 142 S HN 0.399 nan 8.310 nan 0.000 0.459 143 A N 1.148 123.981 122.820 0.021 0.000 1.883 143 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 143 A C 2.342 179.943 177.584 0.028 0.000 1.186 143 A CA 1.617 53.675 52.037 0.035 0.000 0.624 143 A CB -0.969 18.049 19.000 0.030 0.000 0.822 143 A HN 0.343 nan 8.150 nan 0.000 0.444 144 V N -0.461 119.458 119.914 0.009 0.000 2.343 144 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 144 V C 2.493 178.593 176.094 0.010 0.000 1.051 144 V CA 1.993 64.293 62.300 0.000 0.000 1.036 144 V CB -0.691 31.120 31.823 -0.019 0.000 0.654 144 V HN 0.576 nan 8.190 nan 0.000 0.451 145 L N -0.545 120.694 121.223 0.026 0.000 2.056 145 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 145 L C 2.135 179.064 176.870 0.098 0.000 1.078 145 L CA 1.735 56.612 54.840 0.063 0.000 0.749 145 L CB -0.653 41.460 42.059 0.090 0.000 0.901 145 L HN 0.284 nan 8.230 nan 0.000 0.433 146 L N -0.180 121.122 121.223 0.132 0.000 2.046 146 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 146 L C 2.427 179.333 176.870 0.061 0.000 1.077 146 L CA 1.986 56.935 54.840 0.182 0.000 0.747 146 L CB -0.896 41.268 42.059 0.174 0.000 0.896 146 L HN 0.260 nan 8.230 nan 0.000 0.432 147 A N 0.090 122.930 122.820 0.033 0.000 2.067 147 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 147 A C 2.145 179.710 177.584 -0.031 0.000 1.158 147 A CA 1.354 53.394 52.037 0.004 0.000 0.661 147 A CB -0.624 18.381 19.000 0.008 0.000 0.801 147 A HN 0.662 nan 8.150 nan 0.000 0.452 148 R N -1.273 119.198 120.500 -0.048 0.000 2.427 148 R HA 0.358 4.698 4.340 -0.001 0.000 0.262 148 R C 0.914 177.114 176.300 -0.167 0.000 0.943 148 R CA 0.506 56.561 56.100 -0.075 0.000 1.081 148 R CB -0.686 29.588 30.300 -0.044 0.000 1.166 148 R HN 0.576 nan 8.270 nan 0.000 0.534 149 G N 0.829 109.447 108.800 -0.303 0.000 2.305 149 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.287 149 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.287 149 G C 0.883 175.253 174.900 -0.883 0.000 1.036 149 G CA 0.407 45.039 45.100 -0.780 0.000 0.887 149 G HN 0.988 nan 8.290 nan 0.000 0.505 150 G N -1.809 106.754 108.800 -0.395 0.000 2.162 150 G HA2 0.020 3.979 3.960 -0.001 0.000 0.260 150 G HA3 0.020 3.979 3.960 -0.001 0.000 0.260 150 G C 0.969 175.904 174.900 0.059 0.000 0.976 150 G CA 1.452 46.585 45.100 0.056 0.000 0.655 150 G HN 2.444 nan 8.290 nan 0.000 0.533 151 S N -0.428 115.254 115.700 -0.030 0.000 2.614 151 S HA 0.446 4.915 4.470 -0.001 0.000 0.265 151 S C 0.544 175.155 174.600 0.019 0.000 1.303 151 S CA 0.878 59.082 58.200 0.007 0.000 1.000 151 S CB 1.446 64.635 63.200 -0.018 0.000 0.935 151 S HN 1.412 nan 8.310 nan 0.000 0.551 152 D N -0.079 120.333 120.400 0.020 0.000 2.701 152 D HA -0.208 4.432 4.640 -0.001 0.000 0.235 152 D C -0.531 175.763 176.300 -0.010 0.000 1.155 152 D CA 1.176 55.177 54.000 0.001 0.000 0.649 152 D CB -1.741 39.049 40.800 -0.017 0.000 1.050 152 D HN 0.817 nan 8.370 nan 0.000 0.425 153 D N -0.823 119.592 120.400 0.025 0.000 2.399 153 D HA 0.111 4.750 4.640 -0.001 0.000 0.241 153 D C 1.905 178.126 176.300 -0.133 0.000 1.133 153 D CA -0.330 53.668 54.000 -0.003 0.000 0.890 153 D CB 0.545 41.397 40.800 0.086 0.000 1.201 153 D HN 0.208 nan 8.370 nan 0.000 0.432 154 L N 2.386 123.446 121.223 -0.271 0.000 2.127 154 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 154 L C 1.442 177.914 176.870 -0.663 0.000 1.089 154 L CA 0.995 55.542 54.840 -0.489 0.000 0.757 154 L CB -0.471 41.193 42.059 -0.659 0.000 0.899 154 L HN 0.630 nan 8.230 nan 0.000 0.434 155 H N -2.848 116.005 119.070 -0.362 0.000 2.800 155 H HA 0.135 4.690 4.556 -0.001 0.000 0.257 155 H C 1.577 176.876 175.328 -0.048 0.000 0.967 155 H CA 0.294 56.125 56.048 -0.363 0.000 1.192 155 H CB 0.468 29.709 29.762 -0.869 0.000 1.441 155 H HN 0.179 nan 8.280 nan 0.000 0.461 156 F N 1.409 121.393 119.950 0.057 0.000 2.749 156 F HA 0.344 4.871 4.527 -0.000 0.000 0.300 156 F C 1.692 177.504 175.800 0.019 0.000 1.103 156 F CA 0.365 58.390 58.000 0.041 0.000 1.342 156 F CB -0.281 38.716 39.000 -0.004 0.000 1.098 156 F HN 0.166 nan 8.300 nan 0.000 0.586 161 G N 0.463 109.321 108.800 0.096 0.000 2.422 161 G HA2 0.023 3.982 3.960 -0.001 0.000 0.218 161 G HA3 0.023 3.982 3.960 -0.001 0.000 0.218 161 G C 0.818 175.737 174.900 0.031 0.000 1.140 161 G CA 0.551 45.689 45.100 0.063 0.000 0.775 161 G HN 0.312 nan 8.290 nan 0.000 0.545 162 I N 2.023 122.573 120.570 -0.033 0.000 2.698 162 I HA 0.237 4.407 4.170 -0.001 0.000 0.276 162 I C -0.166 175.942 176.117 -0.016 0.000 1.166 162 I CA -0.535 60.591 61.300 -0.290 0.000 1.101 162 I CB 1.504 39.162 38.000 -0.570 0.000 1.305 162 I HN 0.007 nan 8.210 nan 0.000 0.526 163 T N 0.876 115.533 114.554 0.172 0.000 2.952 163 T HA 0.797 5.147 4.350 -0.001 0.000 0.286 163 T C -0.592 174.324 174.700 0.360 0.000 1.024 163 T CA -0.530 61.678 62.100 0.179 0.000 1.029 163 T CB 2.079 71.001 68.868 0.090 0.000 1.094 163 T HN 0.403 nan 8.240 nan 0.000 0.515 164 Y N -2.724 117.680 120.300 0.174 0.000 2.689 164 Y HA 0.705 5.255 4.550 -0.001 0.000 0.333 164 Y C -3.354 172.615 175.900 0.116 0.000 1.208 164 Y CA -3.159 55.046 58.100 0.174 0.000 1.055 164 Y CB -0.191 38.378 38.460 0.181 0.000 1.304 164 Y HN 0.436 nan 8.280 nan 0.000 0.455 165 P HA 0.108 nan 4.420 nan 0.000 0.262 165 P C -2.380 174.950 177.300 0.050 0.000 1.199 165 P CA -0.280 62.879 63.100 0.098 0.000 0.763 165 P CB 0.272 32.054 31.700 0.137 0.000 0.790 169 N N 0.339 119.061 118.700 0.037 0.000 2.473 169 N HA 0.599 5.339 4.740 -0.001 0.000 0.291 169 N C 0.026 175.553 175.510 0.029 0.000 1.083 169 N CA -0.084 52.984 53.050 0.029 0.000 0.951 169 N CB 1.808 40.306 38.487 0.019 0.000 1.164 169 N HN 1.004 nan 8.380 nan 0.000 0.480 170 A N 0.752 123.590 122.820 0.031 0.000 2.354 170 A HA 0.158 4.477 4.320 -0.001 0.000 0.269 170 A C 0.236 177.833 177.584 0.021 0.000 1.109 170 A CA -0.365 51.690 52.037 0.029 0.000 0.800 170 A CB 0.341 19.365 19.000 0.040 0.000 1.045 170 A HN 0.776 nan 8.150 nan 0.000 0.489 171 D N 0.101 120.509 120.400 0.014 0.000 2.355 171 D HA 0.074 4.713 4.640 -0.001 0.000 0.206 171 D C 0.557 176.867 176.300 0.015 0.000 1.010 171 D CA 0.725 54.730 54.000 0.009 0.000 0.875 171 D CB 0.480 41.278 40.800 -0.004 0.000 0.966 171 D HN 0.584 nan 8.370 nan 0.000 0.512 172 R N 0.858 121.374 120.500 0.026 0.000 2.548 172 R HA 0.297 4.637 4.340 -0.001 0.000 0.280 172 R C -1.663 174.675 176.300 0.064 0.000 1.061 172 R CA -0.545 55.579 56.100 0.040 0.000 0.915 172 R CB 1.697 32.019 30.300 0.036 0.000 1.210 172 R HN -0.236 nan 8.270 nan 0.000 0.442 173 I N 5.767 126.379 120.570 0.069 0.000 2.359 173 I HA 0.260 4.429 4.170 -0.001 0.000 0.294 173 I C 0.388 176.577 176.117 0.119 0.000 0.987 173 I CA -0.639 60.716 61.300 0.091 0.000 1.225 173 I CB 1.363 39.406 38.000 0.072 0.000 1.366 173 I HN 0.448 nan 8.210 nan 0.000 0.466 174 V N 4.996 125.015 119.914 0.176 0.000 2.732 174 V HA 0.655 4.775 4.120 -0.001 0.000 0.310 174 V C 0.011 176.256 176.094 0.252 0.000 1.053 174 V CA -0.855 61.567 62.300 0.203 0.000 0.957 174 V CB 2.254 34.246 31.823 0.282 0.000 1.018 174 V HN 0.556 nan 8.190 nan 0.000 0.452 175 M N 1.804 121.469 119.600 0.108 0.000 2.573 175 M HA 0.463 4.942 4.480 -0.001 0.000 0.309 175 M C -0.293 175.712 176.300 -0.491 0.000 1.202 175 M CA -0.480 54.788 55.300 -0.054 0.000 0.975 175 M CB 1.111 33.657 32.600 -0.089 0.000 1.600 175 M HN 0.950 nan 8.290 nan 0.000 0.479 176 D N 0.476 120.145 120.400 -1.218 0.000 2.487 176 D HA 0.301 4.940 4.640 -0.001 0.000 0.243 176 D C 1.146 177.071 176.300 -0.625 0.000 1.154 176 D CA 1.907 55.030 54.000 -1.462 0.000 0.876 176 D CB 0.483 40.484 40.800 -1.332 0.000 1.161 176 D HN 0.803 nan 8.370 nan 0.000 0.478 177 G N 3.200 111.693 108.800 -0.510 0.000 2.199 177 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 177 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 177 G C 0.435 175.206 174.900 -0.215 0.000 0.982 177 G CA 0.424 45.314 45.100 -0.350 0.000 0.632 177 G HN 0.648 nan 8.290 nan 0.000 0.529 178 E N 0.465 120.562 120.200 -0.172 0.000 2.383 178 E HA 0.472 4.822 4.350 -0.001 0.000 0.264 178 E C 0.836 177.469 176.600 0.054 0.000 1.050 178 E CA -0.060 56.315 56.400 -0.041 0.000 0.896 178 E CB 1.070 30.770 29.700 0.001 0.000 0.982 178 E HN 0.875 nan 8.360 nan 0.000 0.424 179 V N 2.711 122.682 119.914 0.094 0.000 2.732 179 V HA 0.676 4.795 4.120 -0.001 0.000 0.310 179 V C -0.327 175.886 176.094 0.199 0.000 1.053 179 V CA -0.796 61.611 62.300 0.177 0.000 0.957 179 V CB 1.451 33.353 31.823 0.132 0.000 1.018 179 V HN 0.727 nan 8.190 nan 0.000 0.452 180 I N 2.635 123.367 120.570 0.270 0.000 2.533 180 I HA 0.695 4.864 4.170 -0.001 0.000 0.290 180 I C -0.475 175.787 176.117 0.241 0.000 1.056 180 I CA 0.010 61.430 61.300 0.200 0.000 1.057 180 I CB 2.242 40.325 38.000 0.139 0.000 1.240 180 I HN 0.896 nan 8.210 nan 0.000 0.423 181 T N 6.411 121.056 114.554 0.153 0.000 2.807 181 T HA 0.619 4.969 4.350 -0.001 0.000 0.279 181 T C -0.879 173.884 174.700 0.105 0.000 0.993 181 T CA -0.484 61.700 62.100 0.139 0.000 0.970 181 T CB 1.745 70.660 68.868 0.078 0.000 0.950 181 T HN 0.289 nan 8.240 nan 0.000 0.441 182 V N 1.907 121.901 119.914 0.133 0.000 2.623 182 V HA 0.648 4.767 4.120 -0.001 0.000 0.304 182 V C 0.916 177.038 176.094 0.046 0.000 1.054 182 V CA -0.600 61.743 62.300 0.071 0.000 0.882 182 V CB 1.546 33.402 31.823 0.054 0.000 1.002 182 V HN 1.187 nan 8.190 nan 0.000 0.424 183 G N 3.318 112.124 108.800 0.009 0.000 2.379 183 G HA2 0.026 3.986 3.960 -0.001 0.000 0.297 183 G HA3 0.026 3.986 3.960 -0.001 0.000 0.297 183 G C 1.313 176.201 174.900 -0.020 0.000 1.004 183 G CA 1.177 46.269 45.100 -0.013 0.000 0.921 183 G HN 2.429 nan 8.290 nan 0.000 0.511 184 G N -1.474 107.322 108.800 -0.006 0.000 2.212 184 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.266 184 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.266 184 G C 0.540 175.424 174.900 -0.027 0.000 0.978 184 G CA 0.486 45.579 45.100 -0.012 0.000 0.632 184 G HN 1.296 nan 8.290 nan 0.000 0.537 185 I N 1.547 122.090 120.570 -0.046 0.000 2.416 185 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 185 I C 0.433 176.432 176.117 -0.197 0.000 1.051 185 I CA -0.567 60.645 61.300 -0.148 0.000 1.375 185 I CB 1.422 39.287 38.000 -0.224 0.000 1.407 185 I HN -0.128 nan 8.210 nan 0.000 0.516 186 V N 7.608 127.400 119.914 -0.203 0.000 2.370 186 V HA 0.344 4.464 4.120 -0.001 0.000 0.279 186 V C -0.336 175.690 176.094 -0.114 0.000 1.029 186 V CA -0.427 61.838 62.300 -0.058 0.000 0.870 186 V CB 1.003 32.843 31.823 0.028 0.000 0.984 186 V HN 0.352 nan 8.190 nan 0.000 0.451 187 F N 2.018 122.073 119.950 0.175 0.000 2.436 187 F HA 0.594 5.121 4.527 -0.001 0.000 0.340 187 F C 0.709 176.772 175.800 0.438 0.000 1.113 187 F CA -0.447 57.747 58.000 0.323 0.000 1.022 187 F CB 1.979 41.050 39.000 0.119 0.000 1.128 187 F HN 0.320 nan 8.300 nan 0.000 0.466 188 T N 2.536 117.477 114.554 0.644 0.000 2.797 188 T HA 0.658 5.008 4.350 -0.001 0.000 0.279 188 T C -0.272 174.521 174.700 0.154 0.000 0.991 188 T CA -0.652 61.639 62.100 0.318 0.000 0.979 188 T CB 1.403 70.345 68.868 0.123 0.000 0.943 188 T HN 0.700 nan 8.240 nan 0.000 0.444 189 A N 3.439 126.112 122.820 -0.244 0.000 2.328 189 A HA 0.493 4.812 4.320 -0.001 0.000 0.284 189 A C -0.213 177.045 177.584 -0.544 0.000 1.160 189 A CA -0.518 51.085 52.037 -0.725 0.000 0.818 189 A CB 0.128 18.739 19.000 -0.648 0.000 1.087 189 A HN 0.946 nan 8.150 nan 0.000 0.504 190 H N 3.250 122.186 119.070 -0.222 0.000 2.762 190 H HA 0.302 4.857 4.556 -0.001 0.000 0.310 190 H C -0.762 174.599 175.328 0.055 0.000 1.004 190 H CA -0.512 55.488 56.048 -0.080 0.000 1.267 190 H CB 0.613 30.348 29.762 -0.045 0.000 1.437 190 H HN 0.539 nan 8.280 nan 0.000 0.498 194 A N 0.623 123.363 122.820 -0.133 0.000 2.565 194 A HA 0.633 4.952 4.320 -0.001 0.000 0.237 194 A C 1.163 178.568 177.584 -0.299 0.000 1.053 194 A CA 1.517 53.471 52.037 -0.139 0.000 0.755 194 A CB -0.180 18.807 19.000 -0.022 0.000 0.980 194 A HN 1.492 nan 8.150 nan 0.000 0.506 195 G N 0.514 109.135 108.800 -0.299 0.000 4.444 195 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.158 195 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.158 195 G C 0.981 175.698 174.900 -0.306 0.000 1.789 195 G CA 0.856 45.516 45.100 -0.733 0.000 0.886 195 G HN 0.980 nan 8.290 nan 0.000 0.284 196 H N 1.933 120.764 119.070 -0.398 0.000 2.353 196 H HA 0.112 4.667 4.556 -0.001 0.000 0.298 196 H C 1.451 176.832 175.328 0.087 0.000 1.103 196 H CA 2.935 58.992 56.048 0.015 0.000 1.293 196 H CB 0.019 29.675 29.762 -0.178 0.000 1.372 196 H HN 0.661 nan 8.280 nan 0.000 0.501 197 T N -4.850 109.651 114.554 -0.088 0.000 2.906 197 T HA 0.288 4.637 4.350 -0.001 0.000 0.295 197 T C -2.137 172.536 174.700 -0.045 0.000 1.075 197 T CA -1.845 60.202 62.100 -0.089 0.000 1.005 197 T CB 2.154 70.911 68.868 -0.184 0.000 1.136 197 T HN -0.193 nan 8.240 nan 0.000 0.498 198 P HA 0.048 nan 4.420 nan 0.000 0.217 198 P C 1.401 178.592 177.300 -0.181 0.000 1.148 198 P CA 1.218 64.222 63.100 -0.160 0.000 0.828 198 P CB -0.203 31.325 31.700 -0.287 0.000 0.783 199 G N -1.597 107.089 108.800 -0.190 0.000 3.284 199 G HA2 0.028 3.987 3.960 -0.001 0.000 0.236 199 G HA3 0.028 3.987 3.960 -0.001 0.000 0.236 199 G C 0.202 174.949 174.900 -0.254 0.000 1.158 199 G CA -0.027 44.907 45.100 -0.277 0.000 0.774 199 G HN 0.133 nan 8.290 nan 0.000 0.545 200 S N 0.798 116.396 115.700 -0.171 0.000 2.546 200 S HA 0.338 4.807 4.470 -0.001 0.000 0.290 200 S C 0.229 174.731 174.600 -0.164 0.000 1.290 200 S CA 0.444 58.577 58.200 -0.112 0.000 1.069 200 S CB 0.782 63.912 63.200 -0.116 0.000 0.846 200 S HN 0.245 nan 8.310 nan 0.000 0.495 201 T N 2.553 117.036 114.554 -0.118 0.000 2.886 201 T HA 0.623 4.972 4.350 -0.001 0.000 0.292 201 T C -0.385 174.235 174.700 -0.134 0.000 1.012 201 T CA -0.543 61.449 62.100 -0.180 0.000 0.982 201 T CB 1.673 70.343 68.868 -0.329 0.000 1.018 201 T HN 0.663 nan 8.240 nan 0.000 0.451 202 A N 2.282 125.046 122.820 -0.093 0.000 2.301 202 A HA 0.703 5.023 4.320 -0.001 0.000 0.312 202 A C -1.280 176.336 177.584 0.052 0.000 1.182 202 A CA -0.663 51.382 52.037 0.014 0.000 0.826 202 A CB 0.423 19.444 19.000 0.035 0.000 1.134 202 A HN 0.861 nan 8.150 nan 0.000 0.501 203 W N 1.196 122.735 121.300 0.398 0.000 2.529 203 W HA 0.538 5.197 4.660 -0.001 0.000 0.321 203 W C 0.279 177.194 176.519 0.660 0.000 1.047 203 W CA -0.101 57.584 57.345 0.565 0.000 1.216 203 W CB 2.351 32.163 29.460 0.588 0.000 1.357 203 W HN 0.802 nan 8.180 nan 0.000 0.489 204 T N 0.249 115.344 114.554 0.902 0.000 2.887 204 T HA 0.821 5.171 4.350 -0.001 0.000 0.288 204 T C -1.139 173.985 174.700 0.707 0.000 1.021 204 T CA -0.731 61.724 62.100 0.593 0.000 1.000 204 T CB 1.349 70.423 68.868 0.344 0.000 1.034 204 T HN 0.595 nan 8.240 nan 0.000 0.467 205 W N -0.280 121.102 121.300 0.137 0.000 3.066 205 W HA 0.648 5.307 4.660 -0.001 0.000 0.330 205 W C -1.755 174.741 176.519 -0.038 0.000 1.253 205 W CA -1.155 56.156 57.345 -0.058 0.000 1.187 205 W CB 0.618 29.843 29.460 -0.390 0.000 1.434 205 W HN 0.629 nan 8.180 nan 0.000 0.572 206 T N 2.578 117.168 114.554 0.060 0.000 2.772 206 T HA 0.231 4.580 4.350 -0.001 0.000 0.288 206 T C -0.946 173.788 174.700 0.057 0.000 0.994 206 T CA -0.191 61.900 62.100 -0.016 0.000 0.951 206 T CB 1.126 69.997 68.868 0.006 0.000 0.933 206 T HN 0.461 nan 8.240 nan 0.000 0.447 207 D N 1.593 122.007 120.400 0.025 0.000 2.595 207 D HA 0.608 5.248 4.640 -0.001 0.000 0.268 207 D C 0.036 176.367 176.300 0.052 0.000 1.181 207 D CA -0.241 53.822 54.000 0.106 0.000 1.085 207 D CB 1.720 42.601 40.800 0.135 0.000 1.186 207 D HN 0.565 nan 8.370 nan 0.000 0.621 208 T N -1.841 112.752 114.554 0.066 0.000 2.916 208 T HA 0.847 5.197 4.350 -0.001 0.000 0.292 208 T C -0.440 174.256 174.700 -0.007 0.000 1.055 208 T CA -0.932 61.187 62.100 0.031 0.000 1.009 208 T CB 1.887 70.788 68.868 0.056 0.000 1.118 208 T HN 0.366 nan 8.240 nan 0.000 0.497 209 R N 0.804 121.293 120.500 -0.019 0.000 2.535 209 R HA 0.458 4.797 4.340 -0.001 0.000 0.274 209 R C -0.559 175.727 176.300 -0.024 0.000 1.090 209 R CA -0.931 55.147 56.100 -0.037 0.000 0.930 209 R CB 1.367 31.640 30.300 -0.044 0.000 1.223 209 R HN 1.011 nan 8.270 nan 0.000 0.441 210 N N 1.103 119.787 118.700 -0.025 0.000 2.735 210 N HA -0.252 4.487 4.740 -0.001 0.000 0.248 210 N C 0.610 176.116 175.510 -0.007 0.000 1.083 210 N CA 0.498 53.539 53.050 -0.016 0.000 0.703 210 N CB -0.596 37.880 38.487 -0.018 0.000 1.005 210 N HN 1.110 nan 8.380 nan 0.000 0.550 211 G N -1.358 107.442 108.800 -0.000 0.000 2.189 211 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.267 211 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.267 211 G C -0.014 174.889 174.900 0.005 0.000 0.975 211 G CA 0.905 46.009 45.100 0.007 0.000 0.644 211 G HN 0.339 nan 8.290 nan 0.000 0.537 212 K N 0.571 120.971 120.400 -0.000 0.000 2.203 212 K HA 0.556 4.876 4.320 -0.001 0.000 0.251 212 K C -2.660 173.938 176.600 -0.002 0.000 0.944 212 K CA -2.257 54.028 56.287 -0.002 0.000 0.829 212 K CB 2.032 34.528 32.500 -0.008 0.000 1.125 212 K HN -0.003 nan 8.250 nan 0.000 0.430 213 P HA 0.104 nan 4.420 nan 0.000 0.271 213 P C -0.668 176.620 177.300 -0.019 0.000 1.218 213 P CA -0.473 62.624 63.100 -0.005 0.000 0.780 213 P CB 0.725 32.423 31.700 -0.003 0.000 0.901 214 V N 4.397 124.291 119.914 -0.033 0.000 2.447 214 V HA 0.363 4.483 4.120 -0.001 0.000 0.292 214 V C -0.432 175.600 176.094 -0.103 0.000 1.021 214 V CA -0.852 61.413 62.300 -0.058 0.000 0.850 214 V CB 0.911 32.699 31.823 -0.057 0.000 1.005 214 V HN 0.362 nan 8.190 nan 0.000 0.426 215 R N 6.789 127.230 120.500 -0.098 0.000 2.248 215 R HA 0.502 4.841 4.340 -0.001 0.000 0.337 215 R C -0.467 175.709 176.300 -0.206 0.000 1.085 215 R CA -0.117 55.904 56.100 -0.130 0.000 0.934 215 R CB 0.716 30.975 30.300 -0.070 0.000 1.034 215 R HN 0.663 nan 8.270 nan 0.000 0.465 216 I N 2.277 122.602 120.570 -0.409 0.000 2.365 216 I HA 0.266 4.435 4.170 -0.001 0.000 0.291 216 I C 0.276 176.095 176.117 -0.496 0.000 1.004 216 I CA -0.305 60.655 61.300 -0.566 0.000 1.311 216 I CB 1.592 38.947 38.000 -1.075 0.000 1.401 216 I HN 0.571 nan 8.210 nan 0.000 0.491 217 A N 6.548 129.222 122.820 -0.243 0.000 2.291 217 A HA 0.412 4.731 4.320 -0.001 0.000 0.311 217 A C -1.212 176.415 177.584 0.072 0.000 1.224 217 A CA -0.360 51.636 52.037 -0.068 0.000 0.821 217 A CB 0.461 19.439 19.000 -0.036 0.000 1.172 217 A HN 0.589 nan 8.150 nan 0.000 0.494 218 Y N 3.150 123.496 120.300 0.077 0.000 2.700 218 Y HA 0.541 5.090 4.550 -0.001 0.000 0.333 218 Y C 0.283 176.291 175.900 0.181 0.000 1.036 218 Y CA -1.307 56.900 58.100 0.178 0.000 1.287 218 Y CB 0.355 39.077 38.460 0.437 0.000 1.132 218 Y HN 0.795 nan 8.280 nan 0.000 0.510 219 A N 4.675 127.450 122.820 -0.075 0.000 2.301 219 A HA 0.363 4.682 4.320 -0.001 0.000 0.298 219 A C -0.175 177.292 177.584 -0.196 0.000 1.185 219 A CA -0.666 51.334 52.037 -0.062 0.000 0.830 219 A CB 0.255 19.319 19.000 0.108 0.000 1.112 219 A HN 0.724 nan 8.150 nan 0.000 0.508 220 D N 1.193 121.514 120.400 -0.131 0.000 2.363 220 D HA 0.194 4.833 4.640 -0.001 0.000 0.240 220 D C 0.767 177.061 176.300 -0.010 0.000 1.236 220 D CA 0.539 54.459 54.000 -0.134 0.000 0.927 220 D CB 0.851 41.609 40.800 -0.070 0.000 1.150 220 D HN 0.466 nan 8.370 nan 0.000 0.458 221 S N 0.181 115.835 115.700 -0.076 0.000 2.558 221 S HA 0.168 4.638 4.470 -0.001 0.000 0.291 221 S C -0.001 174.585 174.600 -0.022 0.000 1.306 221 S CA -0.144 58.015 58.200 -0.068 0.000 1.056 221 S CB -0.131 62.832 63.200 -0.395 0.000 0.836 221 S HN 0.306 nan 8.310 nan 0.000 0.504 226 A N 1.436 124.175 122.820 -0.135 0.000 3.355 226 A HA 0.649 4.968 4.320 -0.001 0.000 0.290 226 A C -2.944 174.128 177.584 -0.852 0.000 0.973 226 A CA -1.328 50.207 52.037 -0.838 0.000 0.933 226 A CB 0.297 19.034 19.000 -0.439 0.000 1.138 226 A HN 0.562 nan 8.150 nan 0.000 0.490 227 P HA 0.254 nan 4.420 nan 0.000 0.269 227 P C 1.020 178.397 177.300 0.127 0.000 1.263 227 P CA 1.585 64.643 63.100 -0.070 0.000 0.813 227 P CB 0.565 32.358 31.700 0.155 0.000 0.868 228 G N 2.784 111.643 108.800 0.098 0.000 2.168 228 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 228 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 228 G C -0.068 175.001 174.900 0.281 0.000 0.977 228 G CA -0.240 44.972 45.100 0.187 0.000 0.659 228 G HN 0.393 nan 8.290 nan 0.000 0.533 229 Y N 0.553 120.833 120.300 -0.034 0.000 2.411 229 Y HA 0.397 4.946 4.550 -0.001 0.000 0.333 229 Y C 1.029 176.903 175.900 -0.043 0.000 1.186 229 Y CA -1.210 56.817 58.100 -0.121 0.000 1.381 229 Y CB 0.612 38.832 38.460 -0.400 0.000 1.273 229 Y HN 0.354 nan 8.280 nan 0.000 0.546 230 Q N 3.519 123.435 119.800 0.192 0.000 2.296 230 Q HA 0.187 4.526 4.340 -0.001 0.000 0.263 230 Q C -0.084 175.973 176.000 0.094 0.000 1.026 230 Q CA -0.048 55.818 55.803 0.106 0.000 0.912 230 Q CB 0.382 29.176 28.738 0.093 0.000 1.198 230 Q HN 0.881 nan 8.270 nan 0.000 0.407 231 L N 2.627 123.853 121.223 0.005 0.000 2.168 231 L HA 0.028 4.368 4.340 -0.001 0.000 0.203 231 L C 0.568 177.434 176.870 -0.007 0.000 1.078 231 L CA 0.600 55.422 54.840 -0.031 0.000 0.780 231 L CB 0.003 41.934 42.059 -0.214 0.000 0.939 231 L HN 0.620 nan 8.230 nan 0.000 0.451 232 Q N 0.135 119.923 119.800 -0.020 0.000 2.241 232 Q HA 0.417 4.756 4.340 -0.001 0.000 0.254 232 Q C 0.642 176.645 176.000 0.005 0.000 0.917 232 Q CA 0.112 55.912 55.803 -0.005 0.000 0.919 232 Q CB 1.381 30.109 28.738 -0.016 0.000 1.237 232 Q HN 0.320 nan 8.270 nan 0.000 0.434 233 G N 2.546 111.349 108.800 0.005 0.000 2.305 233 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.287 233 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.287 233 G C -0.226 174.677 174.900 0.005 0.000 1.036 233 G CA 0.102 45.202 45.100 -0.000 0.000 0.887 233 G HN 0.611 nan 8.290 nan 0.000 0.505 234 N N 0.637 119.348 118.700 0.018 0.000 2.401 234 N HA 0.275 5.014 4.740 -0.001 0.000 0.255 234 N C -0.302 175.216 175.510 0.014 0.000 1.110 234 N CA -1.825 51.243 53.050 0.030 0.000 0.949 234 N CB 1.432 39.965 38.487 0.076 0.000 1.110 234 N HN 0.115 nan 8.380 nan 0.000 0.490 235 P HA -0.087 nan 4.420 nan 0.000 0.220 235 P C 0.799 178.080 177.300 -0.031 0.000 1.148 235 P CA 0.903 63.990 63.100 -0.022 0.000 0.803 235 P CB 0.510 32.196 31.700 -0.024 0.000 0.782 236 R N -2.035 118.440 120.500 -0.042 0.000 2.275 236 R HA 0.038 4.378 4.340 -0.001 0.000 0.199 236 R C 0.315 176.592 176.300 -0.038 0.000 0.989 236 R CA 0.504 56.556 56.100 -0.081 0.000 1.016 236 R CB -0.413 29.792 30.300 -0.158 0.000 0.918 236 R HN 0.254 nan 8.270 nan 0.000 0.473 237 Y N 0.275 120.508 120.300 -0.112 0.000 2.516 237 Y HA 0.325 4.874 4.550 -0.001 0.000 0.329 237 Y C -2.241 173.632 175.900 -0.045 0.000 1.095 237 Y CA -3.546 54.516 58.100 -0.063 0.000 1.213 237 Y CB 1.296 39.736 38.460 -0.033 0.000 1.109 237 Y HN -0.121 nan 8.280 nan 0.000 0.630 238 P HA -0.107 nan 4.420 nan 0.000 0.218 238 P C 0.676 177.875 177.300 -0.169 0.000 1.148 238 P CA 1.760 64.790 63.100 -0.116 0.000 0.822 238 P CB 0.274 31.786 31.700 -0.313 0.000 0.784 239 H N -1.622 117.576 119.070 0.214 0.000 2.524 239 H HA 0.212 4.767 4.556 -0.001 0.000 0.299 239 H C 1.619 176.964 175.328 0.028 0.000 1.074 239 H CA -0.309 55.820 56.048 0.135 0.000 1.115 239 H CB -0.499 29.352 29.762 0.147 0.000 1.522 239 H HN 0.124 nan 8.280 nan 0.000 0.543 240 L N 0.211 121.346 121.223 -0.146 0.000 2.013 240 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 240 L C 1.838 178.670 176.870 -0.062 0.000 1.073 240 L CA 1.524 56.004 54.840 -0.600 0.000 0.753 240 L CB -0.182 41.539 42.059 -0.564 0.000 0.890 240 L HN 0.177 nan 8.230 nan 0.000 0.432 241 I N -0.314 120.300 120.570 0.074 0.000 2.252 241 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 241 I C 2.403 178.565 176.117 0.075 0.000 1.102 241 I CA 1.492 62.899 61.300 0.179 0.000 1.385 241 I CB -0.344 37.784 38.000 0.212 0.000 1.064 241 I HN 0.311 nan 8.210 nan 0.000 0.414 242 E N 0.669 120.916 120.200 0.077 0.000 2.110 242 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 242 E C 1.684 178.267 176.600 -0.028 0.000 0.988 242 E CA 1.344 57.765 56.400 0.035 0.000 0.804 242 E CB -0.050 29.681 29.700 0.052 0.000 0.745 242 E HN 0.428 nan 8.360 nan 0.000 0.458 243 D N -0.198 120.194 120.400 -0.015 0.000 2.097 243 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 243 D C 1.658 177.797 176.300 -0.270 0.000 0.984 243 D CA 1.005 54.960 54.000 -0.074 0.000 0.826 243 D CB -0.311 40.509 40.800 0.033 0.000 0.973 243 D HN 0.200 nan 8.370 nan 0.000 0.460 244 Y N 1.261 121.272 120.300 -0.483 0.000 2.165 244 Y HA -0.157 4.392 4.550 -0.001 0.000 0.286 244 Y C 2.506 177.639 175.900 -1.279 0.000 1.155 244 Y CA 1.238 58.752 58.100 -0.976 0.000 1.164 244 Y CB 0.043 37.705 38.460 -1.331 0.000 0.978 244 Y HN -0.102 nan 8.280 nan 0.000 0.513 245 R N -0.137 120.043 120.500 -0.534 0.000 2.091 245 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 245 R C 2.314 178.505 176.300 -0.183 0.000 1.136 245 R CA 1.598 57.562 56.100 -0.227 0.000 0.959 245 R CB -0.661 29.636 30.300 -0.006 0.000 0.856 245 R HN 0.358 nan 8.270 nan 0.000 0.437 246 R N 0.664 121.053 120.500 -0.185 0.000 2.096 246 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 246 R C 2.165 178.372 176.300 -0.155 0.000 1.127 246 R CA 1.759 57.789 56.100 -0.117 0.000 0.968 246 R CB -0.012 30.236 30.300 -0.087 0.000 0.861 246 R HN 0.068 nan 8.270 nan 0.000 0.440 247 S N 0.293 115.809 115.700 -0.307 0.000 2.383 247 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 247 S C 1.467 175.944 174.600 -0.205 0.000 1.026 247 S CA 1.055 59.077 58.200 -0.298 0.000 0.981 247 S CB -0.264 62.673 63.200 -0.438 0.000 0.818 247 S HN 0.244 nan 8.310 nan 0.000 0.472 248 F N 2.162 122.037 119.950 -0.125 0.000 2.126 248 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 248 F C 2.601 178.351 175.800 -0.082 0.000 1.096 248 F CA 0.377 58.303 58.000 -0.122 0.000 1.255 248 F CB -1.372 37.554 39.000 -0.123 0.000 0.997 248 F HN 0.194 nan 8.300 nan 0.000 0.479 249 A N -0.514 122.369 122.820 0.105 0.000 1.898 249 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 249 A C 2.282 179.880 177.584 0.024 0.000 1.181 249 A CA 2.131 54.200 52.037 0.053 0.000 0.620 249 A CB -1.312 17.707 19.000 0.031 0.000 0.819 249 A HN 0.356 nan 8.150 nan 0.000 0.442 250 T N -0.282 114.275 114.554 0.004 0.000 2.708 250 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 250 T C 1.888 176.584 174.700 -0.007 0.000 1.037 250 T CA 1.688 63.788 62.100 0.001 0.000 1.146 250 T CB -0.406 68.462 68.868 -0.000 0.000 0.865 250 T HN 0.151 nan 8.240 nan 0.000 0.435 251 V N 1.235 121.156 119.914 0.010 0.000 2.358 251 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 251 V C 2.580 178.693 176.094 0.032 0.000 1.047 251 V CA 1.718 64.036 62.300 0.031 0.000 1.035 251 V CB -0.600 31.267 31.823 0.073 0.000 0.658 251 V HN 0.341 nan 8.190 nan 0.000 0.452 252 R N 0.392 120.912 120.500 0.034 0.000 2.133 252 R HA -0.192 4.148 4.340 -0.001 0.000 0.247 252 R C 1.821 178.127 176.300 0.010 0.000 1.151 252 R CA 1.908 58.023 56.100 0.026 0.000 0.971 252 R CB -0.313 30.003 30.300 0.026 0.000 0.866 252 R HN 0.516 nan 8.270 nan 0.000 0.447 253 A N 0.026 122.845 122.820 -0.001 0.000 2.387 253 A HA 0.263 4.582 4.320 -0.001 0.000 0.234 253 A C 0.378 177.940 177.584 -0.038 0.000 1.253 253 A CA -0.403 51.628 52.037 -0.010 0.000 0.894 253 A CB 0.140 19.141 19.000 0.000 0.000 0.963 253 A HN 0.157 nan 8.150 nan 0.000 0.508 254 L N 1.543 122.723 121.223 -0.073 0.000 2.461 254 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 254 L C -1.900 174.917 176.870 -0.087 0.000 1.197 254 L CA -1.573 53.174 54.840 -0.155 0.000 0.836 254 L CB 0.169 42.112 42.059 -0.192 0.000 1.105 254 L HN 0.139 nan 8.230 nan 0.000 0.477 255 P HA -0.028 nan 4.420 nan 0.000 0.266 255 P C -0.576 176.691 177.300 -0.055 0.000 1.215 255 P CA -0.086 62.991 63.100 -0.039 0.000 0.763 255 P CB 0.539 32.236 31.700 -0.005 0.000 0.806 256 c N 4.472 123.047 118.600 -0.042 0.000 3.392 256 c HA 0.133 4.702 4.570 -0.001 0.000 0.217 256 c C 1.221 175.294 174.090 -0.027 0.000 1.222 256 c CA -0.464 55.841 56.329 -0.039 0.000 1.200 256 c CB -0.879 41.620 42.510 -0.019 0.000 1.818 256 c HN 0.517 nan 8.230 nan 0.000 0.586 257 D N 0.806 121.182 120.400 -0.041 0.000 2.144 257 D HA 0.008 4.647 4.640 -0.001 0.000 0.200 257 D C 0.669 176.961 176.300 -0.014 0.000 0.978 257 D CA 1.484 55.467 54.000 -0.030 0.000 0.833 257 D CB 0.461 41.238 40.800 -0.039 0.000 0.961 257 D HN 0.421 nan 8.370 nan 0.000 0.470 258 V N 1.326 121.230 119.914 -0.015 0.000 2.623 258 V HA 0.223 4.342 4.120 -0.001 0.000 0.304 258 V C -0.729 175.401 176.094 0.060 0.000 1.054 258 V CA -1.001 61.330 62.300 0.052 0.000 0.882 258 V CB 2.591 34.462 31.823 0.079 0.000 1.002 258 V HN -0.085 nan 8.190 nan 0.000 0.424 259 L N 6.551 127.860 121.223 0.142 0.000 2.289 259 L HA 0.758 5.098 4.340 -0.001 0.000 0.285 259 L C -0.916 176.094 176.870 0.233 0.000 1.049 259 L CA 0.347 55.264 54.840 0.129 0.000 0.804 259 L CB 1.109 43.221 42.059 0.089 0.000 1.195 259 L HN 0.566 nan 8.230 nan 0.000 0.428 260 L N 3.856 125.143 121.223 0.105 0.000 2.341 260 L HA 0.828 5.168 4.340 -0.001 0.000 0.267 260 L C -0.182 176.763 176.870 0.125 0.000 1.009 260 L CA -0.411 54.441 54.840 0.020 0.000 0.819 260 L CB 2.420 44.436 42.059 -0.072 0.000 1.323 260 L HN 0.774 nan 8.230 nan 0.000 0.425 261 T N -2.519 112.064 114.554 0.048 0.000 2.903 261 T HA 0.443 4.792 4.350 -0.001 0.000 0.299 261 T C -2.465 172.274 174.700 0.066 0.000 1.093 261 T CA -1.928 60.124 62.100 -0.080 0.000 1.002 261 T CB 2.089 70.803 68.868 -0.258 0.000 1.127 261 T HN 0.188 nan 8.240 nan 0.000 0.488 262 P HA -0.105 nan 4.420 nan 0.000 0.216 262 P C 0.220 177.415 177.300 -0.174 0.000 1.153 262 P CA 1.200 64.240 63.100 -0.101 0.000 0.858 262 P CB -0.036 31.333 31.700 -0.551 0.000 0.789 263 H N -1.391 117.650 119.070 -0.049 0.000 2.556 263 H HA 0.140 4.695 4.556 -0.001 0.000 0.310 263 H C -1.416 173.842 175.328 -0.117 0.000 1.057 263 H CA -1.964 54.017 56.048 -0.111 0.000 1.264 263 H CB 1.246 30.927 29.762 -0.136 0.000 1.404 263 H HN 0.077 nan 8.280 nan 0.000 0.462 264 P HA -0.166 nan 4.420 nan 0.000 0.216 264 P C 1.631 178.896 177.300 -0.058 0.000 1.150 264 P CA 1.295 64.244 63.100 -0.252 0.000 0.843 264 P CB 0.034 31.259 31.700 -0.791 0.000 0.787 265 G N 0.475 109.265 108.800 -0.016 0.000 2.462 265 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 265 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 265 G C 1.817 176.747 174.900 0.049 0.000 1.121 265 G CA 0.954 46.073 45.100 0.032 0.000 0.758 265 G HN 0.376 nan 8.290 nan 0.000 0.559 266 A N 1.005 123.855 122.820 0.050 0.000 1.940 266 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 266 A C 2.488 180.066 177.584 -0.009 0.000 1.176 266 A CA 2.421 54.494 52.037 0.060 0.000 0.631 266 A CB -0.395 18.632 19.000 0.045 0.000 0.814 266 A HN 0.818 nan 8.150 nan 0.000 0.446 267 S N -2.237 113.428 115.700 -0.058 0.000 2.568 267 S HA 0.190 4.659 4.470 -0.001 0.000 0.232 267 S C 0.494 175.133 174.600 0.066 0.000 0.975 267 S CA 0.237 58.419 58.200 -0.030 0.000 0.949 267 S CB -0.246 62.941 63.200 -0.022 0.000 0.829 267 S HN 0.530 nan 8.310 nan 0.000 0.479 268 N N 0.324 119.053 118.700 0.049 0.000 2.741 268 N HA -0.130 4.609 4.740 -0.001 0.000 0.250 268 N C -1.215 174.266 175.510 -0.048 0.000 1.115 268 N CA 0.673 53.723 53.050 0.000 0.000 0.724 268 N CB -1.398 37.070 38.487 -0.032 0.000 1.090 268 N HN 0.628 nan 8.380 nan 0.000 0.558 269 W N 0.871 122.088 121.300 -0.139 0.000 2.184 269 W HA 0.256 4.915 4.660 -0.001 0.000 0.338 269 W C 0.843 177.227 176.519 -0.225 0.000 1.257 269 W CA 0.299 57.534 57.345 -0.184 0.000 1.243 269 W CB 0.507 29.784 29.460 -0.305 0.000 1.122 269 W HN 0.008 nan 8.180 nan 0.000 0.585 270 D N 1.850 122.303 120.400 0.088 0.000 2.389 270 D HA 0.098 4.737 4.640 -0.001 0.000 0.256 270 D C 0.000 176.431 176.300 0.218 0.000 1.239 270 D CA -0.578 53.461 54.000 0.065 0.000 0.925 270 D CB 0.271 41.097 40.800 0.044 0.000 1.145 270 D HN 0.223 nan 8.370 nan 0.000 0.542 271 Y N 1.762 122.194 120.300 0.221 0.000 2.574 271 Y HA 0.094 4.643 4.550 -0.001 0.000 0.294 271 Y C 2.207 178.192 175.900 0.141 0.000 1.142 271 Y CA 0.758 58.977 58.100 0.198 0.000 1.314 271 Y CB -0.482 38.060 38.460 0.136 0.000 0.991 271 Y HN 0.539 nan 8.280 nan 0.000 0.555 272 A N -0.697 122.275 122.820 0.254 0.000 2.251 272 A HA 0.394 4.713 4.320 -0.001 0.000 0.209 272 A C 2.046 179.710 177.584 0.132 0.000 1.187 272 A CA 0.711 52.849 52.037 0.170 0.000 0.823 272 A CB -0.527 18.551 19.000 0.131 0.000 0.846 272 A HN 0.226 nan 8.150 nan 0.000 0.486 273 A N -1.126 121.777 122.820 0.139 0.000 2.379 273 A HA 0.485 4.805 4.320 -0.001 0.000 0.236 273 A C 1.652 179.285 177.584 0.081 0.000 1.272 273 A CA 1.019 53.109 52.037 0.089 0.000 0.886 273 A CB -1.052 17.983 19.000 0.058 0.000 0.962 273 A HN 1.691 nan 8.150 nan 0.000 0.504 274 G N 0.168 109.033 108.800 0.109 0.000 2.629 274 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.313 274 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.313 274 G C 1.521 176.465 174.900 0.074 0.000 1.217 274 G CA 1.237 46.391 45.100 0.090 0.000 0.994 274 G HN 1.497 nan 8.290 nan 0.000 0.549 275 A N 0.213 123.058 122.820 0.041 0.000 2.121 275 A HA 0.265 4.584 4.320 -0.001 0.000 0.218 275 A C 1.809 179.389 177.584 -0.008 0.000 1.154 275 A CA 2.038 54.086 52.037 0.018 0.000 0.679 275 A CB -0.161 18.843 19.000 0.007 0.000 0.795 275 A HN 0.630 nan 8.150 nan 0.000 0.458 290 G N 0.119 108.489 108.800 -0.717 0.000 3.233 290 G HA2 0.447 4.407 3.960 -0.001 0.000 0.234 290 G HA3 0.447 4.407 3.960 -0.001 0.000 0.234 290 G C 1.205 175.596 174.900 -0.847 0.000 1.137 290 G CA 1.303 45.398 45.100 -1.675 0.000 0.763 290 G HN 1.036 nan 8.290 nan 0.000 0.549 291 A N 1.565 124.107 122.820 -0.464 0.000 1.908 291 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 291 A C 2.087 179.511 177.584 -0.267 0.000 1.181 291 A CA 1.383 53.249 52.037 -0.285 0.000 0.627 291 A CB -0.190 18.705 19.000 -0.176 0.000 0.818 291 A HN 0.332 nan 8.150 nan 0.000 0.445 292 K N 0.034 120.267 120.400 -0.279 0.000 2.444 292 K HA 0.363 4.682 4.320 -0.001 0.000 0.193 292 K C 0.522 176.989 176.600 -0.221 0.000 1.024 292 K CA 0.169 56.338 56.287 -0.198 0.000 1.077 292 K CB -0.069 32.346 32.500 -0.142 0.000 0.833 292 K HN 0.437 nan 8.250 nan 0.000 0.517 293 A N 1.743 124.343 122.820 -0.367 0.000 2.546 293 A HA 0.052 4.372 4.320 -0.001 0.000 0.243 293 A C 0.276 177.792 177.584 -0.114 0.000 1.063 293 A CA -0.068 51.782 52.037 -0.311 0.000 0.757 293 A CB -0.066 18.637 19.000 -0.495 0.000 0.991 293 A HN 0.262 nan 8.150 nan 0.000 0.503 294 L N 2.162 123.367 121.223 -0.030 0.000 2.467 294 L HA 0.194 4.533 4.340 -0.001 0.000 0.270 294 L C 1.519 178.412 176.870 0.039 0.000 1.205 294 L CA -0.178 54.674 54.840 0.021 0.000 0.828 294 L CB 0.278 42.385 42.059 0.079 0.000 1.101 294 L HN 0.942 nan 8.230 nan 0.000 0.479 295 T N -2.289 112.289 114.554 0.041 0.000 2.813 295 T HA 0.034 4.383 4.350 -0.001 0.000 0.297 295 T C 1.258 176.016 174.700 0.096 0.000 1.036 295 T CA -0.877 61.252 62.100 0.049 0.000 1.044 295 T CB 0.834 69.720 68.868 0.030 0.000 0.993 295 T HN 0.671 nan 8.240 nan 0.000 0.535 296 c N 1.011 119.665 118.600 0.089 0.000 2.413 296 c HA -0.049 4.520 4.570 -0.001 0.000 0.276 296 c C 2.894 177.057 174.090 0.121 0.000 1.248 296 c CA 0.661 57.072 56.329 0.135 0.000 1.742 296 c CB -1.226 41.332 42.510 0.079 0.000 2.017 296 c HN 0.998 nan 8.230 nan 0.000 0.481 297 K N 1.135 121.574 120.400 0.064 0.000 2.044 297 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 297 K C 2.230 178.849 176.600 0.032 0.000 1.049 297 K CA 1.859 58.167 56.287 0.036 0.000 0.927 297 K CB -0.353 32.158 32.500 0.018 0.000 0.713 297 K HN 0.516 nan 8.250 nan 0.000 0.443 298 A N 0.460 123.312 122.820 0.053 0.000 1.929 298 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 298 A C 2.044 179.677 177.584 0.081 0.000 1.176 298 A CA 1.091 53.155 52.037 0.046 0.000 0.628 298 A CB -0.646 18.381 19.000 0.045 0.000 0.816 298 A HN 0.421 nan 8.150 nan 0.000 0.444 299 Y N 0.932 121.233 120.300 0.003 0.000 2.145 299 Y HA -0.111 4.438 4.550 -0.001 0.000 0.286 299 Y C 2.599 178.502 175.900 0.006 0.000 1.145 299 Y CA 1.149 59.257 58.100 0.014 0.000 1.148 299 Y CB -0.797 37.684 38.460 0.035 0.000 0.981 299 Y HN 0.291 nan 8.280 nan 0.000 0.507 300 A N -0.198 122.525 122.820 -0.163 0.000 1.902 300 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 300 A C 2.009 179.419 177.584 -0.291 0.000 1.181 300 A CA 2.078 53.980 52.037 -0.225 0.000 0.623 300 A CB -1.180 17.794 19.000 -0.044 0.000 0.818 300 A HN 0.595 nan 8.150 nan 0.000 0.443 301 D N -0.580 119.711 120.400 -0.181 0.000 2.097 301 D HA -0.003 4.637 4.640 -0.001 0.000 0.197 301 D C 2.072 178.242 176.300 -0.217 0.000 0.984 301 D CA 1.534 55.419 54.000 -0.192 0.000 0.826 301 D CB -0.170 40.570 40.800 -0.099 0.000 0.973 301 D HN 0.342 nan 8.370 nan 0.000 0.460 302 A N 0.393 123.123 122.820 -0.149 0.000 1.902 302 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 302 A C 2.327 179.809 177.584 -0.170 0.000 1.181 302 A CA 2.040 54.011 52.037 -0.110 0.000 0.623 302 A CB -1.011 17.979 19.000 -0.017 0.000 0.818 302 A HN 0.325 nan 8.150 nan 0.000 0.443 303 A N -0.437 122.216 122.820 -0.278 0.000 1.930 303 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 303 A C 2.008 179.329 177.584 -0.439 0.000 1.175 303 A CA 1.778 53.654 52.037 -0.268 0.000 0.627 303 A CB -0.468 18.347 19.000 -0.309 0.000 0.815 303 A HN 0.676 nan 8.150 nan 0.000 0.443 304 E N -0.705 118.948 120.200 -0.912 0.000 2.072 304 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 304 E C 2.106 178.486 176.600 -0.368 0.000 0.985 304 E CA 1.109 56.814 56.400 -1.159 0.000 0.801 304 E CB -0.104 28.862 29.700 -1.223 0.000 0.750 304 E HN 0.524 nan 8.360 nan 0.000 0.452 305 Q N 0.787 120.433 119.800 -0.257 0.000 2.061 305 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 305 Q C 2.079 178.037 176.000 -0.070 0.000 0.984 305 Q CA 1.421 57.151 55.803 -0.122 0.000 0.846 305 Q CB -0.228 28.450 28.738 -0.100 0.000 0.902 305 Q HN 0.311 nan 8.270 nan 0.000 0.421 306 K N -0.314 120.048 120.400 -0.062 0.000 2.057 306 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 306 K C 2.039 178.641 176.600 0.003 0.000 1.049 306 K CA 1.048 57.322 56.287 -0.021 0.000 0.931 306 K CB -0.321 32.179 32.500 0.001 0.000 0.714 306 K HN 0.087 nan 8.250 nan 0.000 0.440 307 F N 2.861 122.744 119.950 -0.111 0.000 2.102 307 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 307 F C 1.745 177.499 175.800 -0.075 0.000 1.105 307 F CA 1.681 59.635 58.000 -0.077 0.000 1.239 307 F CB -0.145 38.896 39.000 0.067 0.000 0.991 307 F HN 0.021 nan 8.300 nan 0.000 0.474 308 D N 0.110 120.559 120.400 0.082 0.000 2.133 308 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 308 D C 2.461 178.706 176.300 -0.092 0.000 0.997 308 D CA 1.539 55.538 54.000 -0.003 0.000 0.840 308 D CB -1.124 39.689 40.800 0.021 0.000 0.947 308 D HN 0.459 nan 8.370 nan 0.000 0.452 309 G N 0.378 109.127 108.800 -0.084 0.000 2.418 309 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 309 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 309 G C 1.492 176.315 174.900 -0.129 0.000 1.158 309 G CA 0.883 45.930 45.100 -0.087 0.000 0.771 309 G HN 0.324 nan 8.290 nan 0.000 0.545 310 Q N -0.697 118.990 119.800 -0.189 0.000 2.084 310 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 310 Q C 2.480 178.312 176.000 -0.279 0.000 0.978 310 Q CA 1.031 56.692 55.803 -0.236 0.000 0.844 310 Q CB -0.227 28.326 28.738 -0.307 0.000 0.898 310 Q HN 0.363 nan 8.270 nan 0.000 0.426 311 L N 0.504 121.496 121.223 -0.384 0.000 2.042 311 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 311 L C 2.253 179.024 176.870 -0.164 0.000 1.076 311 L CA 2.164 56.817 54.840 -0.311 0.000 0.749 311 L CB -0.839 41.029 42.059 -0.318 0.000 0.893 311 L HN 0.309 nan 8.230 nan 0.000 0.432 312 A N -1.103 121.640 122.820 -0.128 0.000 1.902 312 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 312 A C 2.337 179.877 177.584 -0.072 0.000 1.181 312 A CA 1.853 53.843 52.037 -0.079 0.000 0.623 312 A CB -0.434 18.529 19.000 -0.061 0.000 0.818 312 A HN 0.447 nan 8.150 nan 0.000 0.443 313 K N -0.635 119.714 120.400 -0.084 0.000 2.155 313 K HA -0.119 4.200 4.320 -0.001 0.000 0.203 313 K C 2.084 178.645 176.600 -0.064 0.000 1.052 313 K CA 1.298 57.546 56.287 -0.066 0.000 0.948 313 K CB -0.059 32.401 32.500 -0.068 0.000 0.728 313 K HN 0.706 nan 8.250 nan 0.000 0.448 314 E N 0.370 120.519 120.200 -0.086 0.000 2.072 314 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 314 E C 1.528 178.097 176.600 -0.053 0.000 0.985 314 E CA 1.375 57.731 56.400 -0.072 0.000 0.801 314 E CB 0.150 29.790 29.700 -0.100 0.000 0.750 314 E HN 0.126 nan 8.360 nan 0.000 0.452 315 T N 0.430 114.950 114.554 -0.057 0.000 2.720 315 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 315 T C 1.761 176.444 174.700 -0.030 0.000 1.037 315 T CA 1.323 63.400 62.100 -0.039 0.000 1.144 315 T CB -0.237 68.608 68.868 -0.039 0.000 0.864 315 T HN 0.329 nan 8.240 nan 0.000 0.444 316 A N 1.040 123.840 122.820 -0.033 0.000 2.066 316 A HA 0.389 4.709 4.320 -0.001 0.000 0.218 316 A C 1.542 179.114 177.584 -0.021 0.000 1.157 316 A CA 0.890 52.913 52.037 -0.025 0.000 0.670 316 A CB -0.793 18.192 19.000 -0.026 0.000 0.804 316 A HN 0.503 nan 8.150 nan 0.000 0.453 317 G N 0.000 108.786 108.800 -0.023 0.000 5.446 317 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 317 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 317 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925