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 1sjh_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSXXXX DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.030 0.000 1.382 1 E CA 0.000 56.412 56.400 0.019 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N 0.289 116.017 115.700 0.046 0.000 2.646 2 S HA 0.348 4.818 4.470 -0.000 0.000 0.276 2 S C 0.058 174.705 174.600 0.077 0.000 1.222 2 S CA -0.853 57.392 58.200 0.074 0.000 1.014 2 S CB 1.147 64.404 63.200 0.094 0.000 0.991 2 S HN 0.739 nan 8.310 nan 0.000 0.533 3 Q N 1.212 121.073 119.800 0.101 0.000 2.286 3 Q HA 0.166 4.506 4.340 -0.000 0.000 0.290 3 Q C -2.397 173.711 176.000 0.180 0.000 1.049 3 Q CA -1.184 54.683 55.803 0.107 0.000 0.923 3 Q CB -0.114 28.657 28.738 0.055 0.000 1.183 3 Q HN 0.398 nan 8.270 nan 0.000 0.383 4 P HA 0.033 nan 4.420 nan 0.000 0.271 4 P C -1.149 176.271 177.300 0.199 0.000 1.216 4 P CA -0.114 63.065 63.100 0.132 0.000 0.771 4 P CB 0.581 32.332 31.700 0.084 0.000 0.864 5 D N 3.792 124.168 120.400 -0.040 0.000 2.378 5 D HA 0.089 4.728 4.640 -0.000 0.000 0.238 5 D C -1.808 174.158 176.300 -0.556 0.000 1.180 5 D CA -0.780 52.976 54.000 -0.407 0.000 0.895 5 D CB -0.362 40.203 40.800 -0.392 0.000 1.192 5 D HN 0.305 nan 8.370 nan 0.000 0.438 6 P HA 0.178 nan 4.420 nan 0.000 0.277 6 P C -0.626 176.348 177.300 -0.544 0.000 1.240 6 P CA -0.534 62.007 63.100 -0.932 0.000 0.798 6 P CB 0.872 31.574 31.700 -1.664 0.000 0.979 7 M N 2.292 121.706 119.600 -0.310 0.000 2.537 7 M HA 0.283 4.763 4.480 -0.000 0.000 0.324 7 M C -1.585 174.626 176.300 -0.147 0.000 1.187 7 M CA -2.778 52.412 55.300 -0.183 0.000 0.993 7 M CB 0.910 33.447 32.600 -0.104 0.000 1.666 7 M HN 0.111 nan 8.290 nan 0.000 0.461 8 P HA -0.200 nan 4.420 nan 0.000 0.218 8 P C 0.262 177.553 177.300 -0.015 0.000 1.154 8 P CA 1.667 64.745 63.100 -0.038 0.000 0.872 8 P CB 0.203 31.896 31.700 -0.010 0.000 0.790 9 D N -1.455 118.938 120.400 -0.012 0.000 2.309 9 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 9 D C 1.173 177.486 176.300 0.021 0.000 0.968 9 D CA 0.948 54.957 54.000 0.014 0.000 0.882 9 D CB -0.619 40.188 40.800 0.012 0.000 0.918 9 D HN 0.245 nan 8.370 nan 0.000 0.503 10 D N -0.367 120.024 120.400 -0.015 0.000 2.347 10 D HA 0.053 4.693 4.640 -0.000 0.000 0.213 10 D C 0.434 176.739 176.300 0.008 0.000 0.985 10 D CA 0.245 54.248 54.000 0.005 0.000 0.879 10 D CB 0.294 41.076 40.800 -0.030 0.000 0.919 10 D HN 0.239 nan 8.370 nan 0.000 0.526 11 L N 0.332 121.548 121.223 -0.013 0.000 2.334 11 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 11 L C 0.386 177.328 176.870 0.120 0.000 1.036 11 L CA -0.757 54.092 54.840 0.016 0.000 0.807 11 L CB 1.335 43.407 42.059 0.021 0.000 1.231 11 L HN -0.086 nan 8.230 nan 0.000 0.438 12 H N 1.173 120.334 119.070 0.152 0.000 2.732 12 H HA 0.165 4.721 4.556 -0.000 0.000 0.351 12 H C -0.699 174.703 175.328 0.123 0.000 1.090 12 H CA -0.421 55.708 56.048 0.135 0.000 1.431 12 H CB 0.863 30.708 29.762 0.139 0.000 1.447 12 H HN 0.296 nan 8.280 nan 0.000 0.582 13 K N 0.827 121.374 120.400 0.244 0.000 2.274 13 K HA 0.086 4.405 4.320 -0.000 0.000 0.262 13 K C 0.743 177.446 176.600 0.172 0.000 0.961 13 K CA -0.432 55.962 56.287 0.178 0.000 0.833 13 K CB 1.660 34.243 32.500 0.139 0.000 1.102 13 K HN 0.628 nan 8.250 nan 0.000 0.436 14 S N 0.399 116.199 115.700 0.166 0.000 2.442 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.236 14 S C 1.663 176.369 174.600 0.176 0.000 1.007 14 S CA 1.418 59.727 58.200 0.182 0.000 0.965 14 S CB -0.382 62.917 63.200 0.165 0.000 0.773 14 S HN 0.576 nan 8.310 nan 0.000 0.504 15 S N 1.747 117.524 115.700 0.128 0.000 2.453 15 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 15 S C 1.445 176.096 174.600 0.087 0.000 1.005 15 S CA 0.647 58.901 58.200 0.091 0.000 0.949 15 S CB -0.494 62.748 63.200 0.070 0.000 0.774 15 S HN 0.722 nan 8.310 nan 0.000 0.510 16 E N -0.147 120.124 120.200 0.117 0.000 2.479 16 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 16 E C -0.557 176.126 176.600 0.138 0.000 1.049 16 E CA -0.266 56.196 56.400 0.103 0.000 0.870 16 E CB 0.154 29.917 29.700 0.105 0.000 0.944 16 E HN 0.608 nan 8.360 nan 0.000 0.492 17 F N 1.911 121.859 119.950 -0.003 0.000 2.404 17 F HA 0.160 4.687 4.527 -0.000 0.000 0.354 17 F C 0.810 176.595 175.800 -0.025 0.000 1.122 17 F CA -0.558 57.428 58.000 -0.023 0.000 1.080 17 F CB 1.229 40.202 39.000 -0.045 0.000 1.131 17 F HN -0.228 nan 8.300 nan 0.000 0.471 18 T N 1.706 115.848 114.554 -0.688 0.000 3.129 18 T HA 0.423 4.773 4.350 -0.000 0.000 0.267 18 T C 0.820 175.065 174.700 -0.757 0.000 1.018 18 T CA 0.055 61.820 62.100 -0.558 0.000 0.903 18 T CB -0.296 68.411 68.868 -0.269 0.000 1.067 18 T HN 0.638 nan 8.240 nan 0.000 0.549 19 G N 1.103 108.961 108.800 -1.570 0.000 2.582 19 G HA2 0.488 4.448 3.960 -0.000 0.000 0.232 19 G HA3 0.488 4.448 3.960 -0.000 0.000 0.232 19 G C -0.661 173.928 174.900 -0.520 0.000 1.458 19 G CA -0.587 43.970 45.100 -0.905 0.000 1.062 19 G HN 0.297 nan 8.290 nan 0.000 0.566 20 T N 1.147 115.610 114.554 -0.152 0.000 2.753 20 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 20 T C 1.145 175.833 174.700 -0.020 0.000 0.981 20 T CA -0.319 61.645 62.100 -0.226 0.000 0.956 20 T CB 1.362 70.005 68.868 -0.376 0.000 0.936 20 T HN 0.341 nan 8.240 nan 0.000 0.463 21 M N 3.385 122.978 119.600 -0.011 0.000 2.446 21 M HA 0.101 4.581 4.480 -0.000 0.000 0.263 21 M C 2.100 178.307 176.300 -0.155 0.000 1.066 21 M CA 1.122 56.393 55.300 -0.049 0.000 1.087 21 M CB -0.739 31.880 32.600 0.031 0.000 1.406 21 M HN 0.714 nan 8.290 nan 0.000 0.459 22 G N -0.099 108.580 108.800 -0.201 0.000 2.470 22 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 22 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 22 G C 1.376 176.285 174.900 0.015 0.000 1.121 22 G CA 0.746 45.814 45.100 -0.052 0.000 0.766 22 G HN 0.500 nan 8.290 nan 0.000 0.553 23 N N -0.180 118.503 118.700 -0.027 0.000 2.457 23 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 23 N C 1.912 177.479 175.510 0.094 0.000 1.050 23 N CA 0.796 53.909 53.050 0.104 0.000 0.906 23 N CB 0.074 38.692 38.487 0.217 0.000 0.968 23 N HN 0.384 nan 8.380 nan 0.000 0.445 24 M N 1.060 120.460 119.600 -0.334 0.000 2.325 24 M HA 0.070 4.550 4.480 -0.000 0.000 0.265 24 M C 1.898 178.001 176.300 -0.327 0.000 1.094 24 M CA 1.386 56.301 55.300 -0.640 0.000 1.161 24 M CB -0.113 31.700 32.600 -1.311 0.000 1.358 24 M HN -0.168 nan 8.290 nan 0.000 0.446 25 K N -0.945 119.318 120.400 -0.229 0.000 2.074 25 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 25 K C 2.115 178.813 176.600 0.165 0.000 1.048 25 K CA 1.985 58.325 56.287 0.088 0.000 0.926 25 K CB -0.664 31.952 32.500 0.193 0.000 0.713 25 K HN 0.488 nan 8.250 nan 0.000 0.444 26 Y N 1.595 121.896 120.300 0.003 0.000 2.151 26 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 26 Y C 1.598 177.353 175.900 -0.243 0.000 1.166 26 Y CA 1.788 59.851 58.100 -0.062 0.000 1.163 26 Y CB -0.255 38.169 38.460 -0.059 0.000 0.974 26 Y HN 0.048 nan 8.280 nan 0.000 0.511 27 L N -1.320 119.734 121.223 -0.282 0.000 2.362 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.219 27 L C 1.033 177.644 176.870 -0.432 0.000 1.134 27 L CA 1.225 55.774 54.840 -0.485 0.000 0.807 27 L CB -0.418 41.470 42.059 -0.285 0.000 0.927 27 L HN 0.316 nan 8.230 nan 0.000 0.447 28 Y N -2.884 117.489 120.300 0.122 0.000 2.448 28 Y HA 0.159 4.709 4.550 -0.000 0.000 0.257 28 Y C 0.609 176.661 175.900 0.253 0.000 1.089 28 Y CA -0.878 57.378 58.100 0.260 0.000 1.245 28 Y CB 0.567 39.231 38.460 0.340 0.000 1.282 28 Y HN -0.082 nan 8.280 nan 0.000 0.529 29 D N 1.876 122.457 120.400 0.302 0.000 2.402 29 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 29 D C -0.269 176.172 176.300 0.234 0.000 1.226 29 D CA 0.344 54.498 54.000 0.256 0.000 0.918 29 D CB -0.164 40.761 40.800 0.208 0.000 1.043 29 D HN 0.212 nan 8.370 nan 0.000 0.506 30 D N 2.709 123.278 120.400 0.282 0.000 2.704 30 D HA -0.306 4.333 4.640 -0.000 0.000 0.232 30 D C -1.264 175.154 176.300 0.196 0.000 1.183 30 D CA 1.011 55.177 54.000 0.277 0.000 0.647 30 D CB -1.363 39.551 40.800 0.190 0.000 1.013 30 D HN 0.598 nan 8.370 nan 0.000 0.415 31 H N 0.817 119.960 119.070 0.122 0.000 2.823 31 H HA 0.578 5.134 4.556 -0.000 0.000 0.332 31 H C -1.046 174.301 175.328 0.031 0.000 0.980 31 H CA -0.506 55.495 56.048 -0.078 0.000 1.286 31 H CB 0.558 30.190 29.762 -0.216 0.000 1.541 31 H HN 0.188 nan 8.280 nan 0.000 0.521 32 Y N 1.394 121.410 120.300 -0.473 0.000 2.721 32 Y HA 0.420 4.970 4.550 -0.000 0.000 0.357 32 Y C -2.404 173.229 175.900 -0.445 0.000 1.183 32 Y CA -1.340 56.469 58.100 -0.484 0.000 1.231 32 Y CB -0.103 38.075 38.460 -0.469 0.000 1.390 32 Y HN 0.347 nan 8.280 nan 0.000 0.488 33 V N 2.555 122.298 119.914 -0.284 0.000 2.472 33 V HA 0.734 4.854 4.120 -0.000 0.000 0.290 33 V C -0.407 175.593 176.094 -0.157 0.000 1.037 33 V CA -0.077 62.102 62.300 -0.202 0.000 0.908 33 V CB 1.449 33.118 31.823 -0.256 0.000 0.985 33 V HN 0.813 nan 8.190 nan 0.000 0.454 34 S N 3.484 119.180 115.700 -0.007 0.000 2.619 34 S HA 0.852 5.322 4.470 -0.000 0.000 0.280 34 S C -0.811 173.839 174.600 0.083 0.000 1.150 34 S CA 0.081 58.321 58.200 0.067 0.000 0.978 34 S CB 1.360 64.707 63.200 0.246 0.000 1.041 34 S HN 1.238 nan 8.310 nan 0.000 0.485 35 A N 3.249 126.109 122.820 0.065 0.000 2.515 35 A HA 0.848 5.168 4.320 -0.000 0.000 0.298 35 A C -0.718 176.911 177.584 0.076 0.000 1.059 35 A CA -0.676 51.391 52.037 0.052 0.000 0.698 35 A CB 1.923 20.922 19.000 -0.001 0.000 1.289 35 A HN 0.636 nan 8.150 nan 0.000 0.404 36 T N 1.457 116.061 114.554 0.083 0.000 2.848 36 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 36 T C -0.375 174.340 174.700 0.026 0.000 0.995 36 T CA -0.456 61.716 62.100 0.121 0.000 0.970 36 T CB 1.050 70.005 68.868 0.146 0.000 0.976 36 T HN 0.887 nan 8.240 nan 0.000 0.441 37 K N 1.947 122.338 120.400 -0.014 0.000 4.361 37 K HA -0.112 4.208 4.320 -0.000 0.000 0.294 37 K C -0.570 175.986 176.600 -0.073 0.000 0.970 37 K CA 0.066 56.208 56.287 -0.242 0.000 0.913 37 K CB -1.477 30.717 32.500 -0.511 0.000 1.583 37 K HN 0.560 nan 8.250 nan 0.000 0.438 38 V N -1.269 118.659 119.914 0.023 0.000 3.130 38 V HA 0.754 4.873 4.120 -0.000 0.000 0.310 38 V C -0.642 175.577 176.094 0.208 0.000 1.158 38 V CA -1.015 61.349 62.300 0.107 0.000 1.029 38 V CB 2.057 33.971 31.823 0.152 0.000 1.057 38 V HN 0.378 nan 8.190 nan 0.000 0.436 39 K N 1.386 121.914 120.400 0.213 0.000 2.371 39 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 39 K C 0.041 176.630 176.600 -0.018 0.000 0.934 39 K CA -0.113 56.277 56.287 0.172 0.000 0.798 39 K CB 2.244 34.783 32.500 0.066 0.000 1.204 39 K HN 1.245 nan 8.250 nan 0.000 0.427 40 S N 1.460 116.949 115.700 -0.353 0.000 2.563 40 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 40 S C 0.932 175.314 174.600 -0.363 0.000 1.331 40 S CA -0.121 57.559 58.200 -0.867 0.000 1.047 40 S CB 0.871 63.585 63.200 -0.811 0.000 0.859 40 S HN 0.553 nan 8.310 nan 0.000 0.514 41 V N -2.030 117.694 119.914 -0.316 0.000 3.556 41 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 41 V C 0.114 176.133 176.094 -0.124 0.000 1.422 41 V CA 0.396 62.605 62.300 -0.152 0.000 1.038 41 V CB -0.495 31.277 31.823 -0.084 0.000 0.850 41 V HN 0.877 nan 8.190 nan 0.000 0.437 42 D N -0.876 119.423 120.400 -0.167 0.000 2.779 42 D HA 0.591 5.231 4.640 -0.000 0.000 0.331 42 D C -1.455 174.759 176.300 -0.143 0.000 1.331 42 D CA 0.339 54.272 54.000 -0.112 0.000 0.866 42 D CB 1.991 42.761 40.800 -0.050 0.000 1.409 42 D HN 0.173 nan 8.370 nan 0.000 0.486 43 S N 0.349 115.987 115.700 -0.103 0.000 2.563 43 S HA 0.332 4.802 4.470 -0.000 0.000 0.279 43 S C -0.638 173.905 174.600 -0.095 0.000 1.155 43 S CA -0.630 57.498 58.200 -0.121 0.000 0.928 43 S CB 0.419 63.548 63.200 -0.118 0.000 1.107 43 S HN 0.419 nan 8.310 nan 0.000 0.462 44 F N 4.680 124.450 119.950 -0.298 0.000 2.104 44 F HA 0.512 5.039 4.527 -0.000 0.000 0.288 44 F C 0.117 175.606 175.800 -0.519 0.000 1.107 44 F CA 0.537 58.307 58.000 -0.384 0.000 1.208 44 F CB 0.201 38.958 39.000 -0.405 0.000 1.033 44 F HN 0.592 nan 8.300 nan 0.000 0.478 45 F N 0.868 120.521 119.950 -0.494 0.000 2.523 45 F HA 0.229 4.756 4.527 -0.000 0.000 0.329 45 F C 1.250 176.613 175.800 -0.729 0.000 1.061 45 F CA -1.064 56.414 58.000 -0.870 0.000 0.967 45 F CB 1.396 39.439 39.000 -1.595 0.000 1.218 45 F HN -0.148 nan 8.300 nan 0.000 0.480 46 K N -0.033 120.199 120.400 -0.280 0.000 2.442 46 K HA -0.174 4.146 4.320 -0.000 0.000 0.199 46 K C 0.805 177.431 176.600 0.043 0.000 1.044 46 K CA 1.655 57.897 56.287 -0.074 0.000 0.941 46 K CB -0.321 32.210 32.500 0.051 0.000 0.759 46 K HN 0.824 nan 8.250 nan 0.000 0.472 47 W N 2.056 123.432 121.300 0.128 0.000 3.220 47 W HA 0.268 4.928 4.660 -0.000 0.000 0.328 47 W C -0.804 175.788 176.519 0.121 0.000 1.205 47 W CA -0.516 56.895 57.345 0.110 0.000 1.773 47 W CB -0.058 29.460 29.460 0.097 0.000 1.086 47 W HN 0.071 nan 8.180 nan 0.000 0.622 48 D N 0.547 120.882 120.400 -0.108 0.000 2.423 48 D HA 0.642 5.282 4.640 -0.000 0.000 0.235 48 D C -1.025 175.240 176.300 -0.059 0.000 1.011 48 D CA -0.660 53.321 54.000 -0.031 0.000 0.963 48 D CB 1.750 42.484 40.800 -0.110 0.000 1.349 48 D HN 0.040 nan 8.370 nan 0.000 0.508 49 L N 0.263 121.461 121.223 -0.041 0.000 2.401 49 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 49 L C -0.741 176.028 176.870 -0.168 0.000 0.991 49 L CA -1.084 53.694 54.840 -0.104 0.000 0.818 49 L CB 2.020 44.069 42.059 -0.016 0.000 1.321 49 L HN 0.417 nan 8.230 nan 0.000 0.413 50 I N 1.879 122.266 120.570 -0.304 0.000 2.404 50 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 50 I C -1.080 174.839 176.117 -0.331 0.000 0.992 50 I CA -0.470 60.665 61.300 -0.275 0.000 1.149 50 I CB 1.444 39.293 38.000 -0.251 0.000 1.315 50 I HN 0.376 nan 8.210 nan 0.000 0.446 51 Y N 3.753 123.999 120.300 -0.089 0.000 2.549 51 Y HA 0.386 4.936 4.550 -0.000 0.000 0.339 51 Y C 0.202 176.106 175.900 0.006 0.000 1.053 51 Y CA -1.084 56.997 58.100 -0.032 0.000 1.105 51 Y CB 1.230 39.671 38.460 -0.031 0.000 1.258 51 Y HN 0.397 nan 8.280 nan 0.000 0.478 52 N N 2.789 121.595 118.700 0.178 0.000 2.558 52 N HA 0.377 5.117 4.740 -0.000 0.000 0.233 52 N C -1.338 174.256 175.510 0.141 0.000 1.038 52 N CA 0.106 53.235 53.050 0.131 0.000 0.934 52 N CB 0.235 38.771 38.487 0.081 0.000 1.175 52 N HN 0.520 nan 8.380 nan 0.000 0.512 53 I N 0.936 121.604 120.570 0.163 0.000 2.478 53 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 53 I C -0.052 176.163 176.117 0.163 0.000 1.042 53 I CA -0.495 60.896 61.300 0.152 0.000 1.067 53 I CB 1.759 39.856 38.000 0.161 0.000 1.233 53 I HN 0.081 nan 8.210 nan 0.000 0.431 54 S N 3.155 118.867 115.700 0.021 0.000 2.585 54 S HA 0.167 4.637 4.470 -0.000 0.000 0.277 54 S C -0.248 174.127 174.600 -0.375 0.000 1.241 54 S CA -0.485 57.623 58.200 -0.153 0.000 1.041 54 S CB 1.289 64.426 63.200 -0.104 0.000 0.987 54 S HN 0.578 nan 8.310 nan 0.000 0.512 55 D N 2.237 122.163 120.400 -0.791 0.000 2.455 55 D HA 0.086 4.726 4.640 -0.000 0.000 0.234 55 D C 1.173 177.269 176.300 -0.340 0.000 1.224 55 D CA -0.300 53.207 54.000 -0.821 0.000 0.999 55 D CB 0.220 40.382 40.800 -1.062 0.000 1.072 55 D HN 0.307 nan 8.370 nan 0.000 0.514 56 K N 3.502 123.778 120.400 -0.206 0.000 2.044 56 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 56 K C 1.451 177.992 176.600 -0.099 0.000 1.049 56 K CA 1.105 57.324 56.287 -0.114 0.000 0.927 56 K CB -0.390 32.073 32.500 -0.061 0.000 0.713 56 K HN 0.369 nan 8.250 nan 0.000 0.443 57 K N 0.622 120.960 120.400 -0.105 0.000 1.974 57 K HA -0.091 4.229 4.320 -0.000 0.000 0.229 57 K C 1.696 178.257 176.600 -0.064 0.000 1.038 57 K CA 1.358 57.602 56.287 -0.073 0.000 1.034 57 K CB -0.166 32.288 32.500 -0.077 0.000 0.742 57 K HN 0.029 nan 8.250 nan 0.000 0.446 58 L N 0.949 122.133 121.223 -0.066 0.000 2.769 58 L HA 0.154 4.494 4.340 -0.000 0.000 0.240 58 L C -0.348 176.477 176.870 -0.075 0.000 1.163 58 L CA 0.349 55.159 54.840 -0.049 0.000 0.962 58 L CB -0.648 41.403 42.059 -0.013 0.000 1.258 58 L HN 0.355 nan 8.230 nan 0.000 0.513 59 K N 1.202 121.520 120.400 -0.136 0.000 3.257 59 K HA -0.216 4.104 4.320 -0.000 0.000 0.270 59 K C 0.369 176.896 176.600 -0.121 0.000 0.984 59 K CA 0.246 56.437 56.287 -0.160 0.000 0.739 59 K CB -1.529 30.912 32.500 -0.098 0.000 1.351 59 K HN 0.374 nan 8.250 nan 0.000 0.463 60 N N -0.140 118.489 118.700 -0.119 0.000 2.280 60 N HA 0.022 4.762 4.740 -0.000 0.000 0.192 60 N C 0.101 175.749 175.510 0.230 0.000 1.109 60 N CA 0.514 53.600 53.050 0.060 0.000 0.855 60 N CB 0.210 38.796 38.487 0.165 0.000 0.974 60 N HN 0.603 nan 8.380 nan 0.000 0.482 61 Y N -2.379 117.966 120.300 0.074 0.000 2.702 61 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 61 Y C -1.006 174.918 175.900 0.039 0.000 1.203 61 Y CA -1.292 56.853 58.100 0.074 0.000 1.072 61 Y CB 0.386 38.914 38.460 0.113 0.000 1.327 61 Y HN -0.198 nan 8.280 nan 0.000 0.456 62 D N -0.948 119.580 120.400 0.213 0.000 2.497 62 D HA 0.189 4.829 4.640 -0.000 0.000 0.256 62 D C -0.679 175.742 176.300 0.202 0.000 1.273 62 D CA -0.090 53.987 54.000 0.129 0.000 0.812 62 D CB 0.572 41.399 40.800 0.045 0.000 1.190 62 D HN 0.329 nan 8.370 nan 0.000 0.524 63 K N 0.831 121.392 120.400 0.267 0.000 2.426 63 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 63 K C -1.261 175.478 176.600 0.231 0.000 0.936 63 K CA -0.767 55.668 56.287 0.247 0.000 0.801 63 K CB 3.222 35.887 32.500 0.275 0.000 1.139 63 K HN -0.112 nan 8.250 nan 0.000 0.424 64 V N 2.958 122.937 119.914 0.108 0.000 2.483 64 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 64 V C -0.250 175.719 176.094 -0.208 0.000 1.027 64 V CA -0.944 61.307 62.300 -0.082 0.000 0.855 64 V CB 2.028 33.776 31.823 -0.126 0.000 0.995 64 V HN 0.579 nan 8.190 nan 0.000 0.424 65 K N 2.559 122.670 120.400 -0.483 0.000 2.213 65 K HA 0.602 4.922 4.320 -0.000 0.000 0.270 65 K C -0.658 175.720 176.600 -0.370 0.000 1.002 65 K CA -0.198 55.710 56.287 -0.631 0.000 0.868 65 K CB 1.600 33.344 32.500 -1.261 0.000 1.093 65 K HN 0.709 nan 8.250 nan 0.000 0.454 66 T N 3.295 117.731 114.554 -0.196 0.000 2.786 66 T HA 0.247 4.597 4.350 -0.000 0.000 0.283 66 T C -1.102 173.573 174.700 -0.042 0.000 0.992 66 T CA -0.604 61.419 62.100 -0.129 0.000 0.954 66 T CB 0.848 69.686 68.868 -0.050 0.000 0.934 66 T HN 0.647 nan 8.240 nan 0.000 0.440 67 E N 3.811 123.986 120.200 -0.042 0.000 2.249 67 E HA 0.517 4.867 4.350 -0.000 0.000 0.280 67 E C -0.488 176.328 176.600 0.361 0.000 1.016 67 E CA -0.526 56.012 56.400 0.230 0.000 0.830 67 E CB 1.455 31.340 29.700 0.309 0.000 1.081 67 E HN 0.525 nan 8.360 nan 0.000 0.395 68 L N 2.539 124.013 121.223 0.418 0.000 2.304 68 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 68 L C 0.994 178.007 176.870 0.238 0.000 1.010 68 L CA -0.692 54.328 54.840 0.299 0.000 0.813 68 L CB 0.677 42.889 42.059 0.255 0.000 1.315 68 L HN 0.509 nan 8.230 nan 0.000 0.445 69 L N 1.202 122.497 121.223 0.120 0.000 2.131 69 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 69 L C 0.318 177.178 176.870 -0.018 0.000 1.092 69 L CA 1.688 56.533 54.840 0.008 0.000 0.759 69 L CB -0.501 41.551 42.059 -0.011 0.000 0.903 69 L HN 0.963 nan 8.230 nan 0.000 0.435 70 N N -4.151 114.603 118.700 0.089 0.000 3.020 70 N HA 0.081 4.821 4.740 -0.000 0.000 0.248 70 N C 0.245 175.882 175.510 0.213 0.000 1.480 70 N CA -0.258 52.857 53.050 0.108 0.000 0.874 70 N CB 0.169 38.681 38.487 0.042 0.000 1.433 70 N HN -0.027 nan 8.380 nan 0.000 0.530 71 E N -0.658 119.664 120.200 0.202 0.000 2.077 71 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 71 E C 0.123 176.798 176.600 0.124 0.000 0.989 71 E CA 1.505 58.018 56.400 0.188 0.000 0.800 71 E CB -0.124 29.668 29.700 0.153 0.000 0.746 71 E HN 0.552 nan 8.360 nan 0.000 0.452 72 D N 0.609 121.062 120.400 0.088 0.000 2.123 72 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 72 D C 1.947 178.287 176.300 0.066 0.000 0.992 72 D CA 0.612 54.645 54.000 0.055 0.000 0.833 72 D CB -0.223 40.596 40.800 0.032 0.000 0.954 72 D HN 0.180 nan 8.370 nan 0.000 0.455 73 L N 0.806 122.094 121.223 0.108 0.000 2.046 73 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 73 L C 2.184 179.192 176.870 0.231 0.000 1.077 73 L CA 1.496 56.435 54.840 0.165 0.000 0.747 73 L CB -0.816 41.353 42.059 0.183 0.000 0.896 73 L HN -0.033 nan 8.230 nan 0.000 0.432 74 A N -1.307 121.634 122.820 0.202 0.000 1.929 74 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 74 A C 2.321 179.986 177.584 0.135 0.000 1.176 74 A CA 1.390 53.543 52.037 0.194 0.000 0.628 74 A CB -0.370 18.727 19.000 0.163 0.000 0.816 74 A HN 0.407 nan 8.150 nan 0.000 0.444 75 K N -0.207 120.245 120.400 0.086 0.000 2.097 75 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 75 K C 2.155 178.756 176.600 0.002 0.000 1.050 75 K CA 1.477 57.787 56.287 0.038 0.000 0.938 75 K CB -0.120 32.395 32.500 0.024 0.000 0.718 75 K HN 0.515 nan 8.250 nan 0.000 0.442 76 K N 0.313 120.691 120.400 -0.037 0.000 2.032 76 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 76 K C 1.372 177.811 176.600 -0.267 0.000 1.048 76 K CA 1.653 57.815 56.287 -0.209 0.000 0.927 76 K CB -0.044 32.233 32.500 -0.371 0.000 0.712 76 K HN 0.169 nan 8.250 nan 0.000 0.441 77 Y N 0.389 120.725 120.300 0.060 0.000 2.462 77 Y HA 0.122 4.672 4.550 -0.000 0.000 0.261 77 Y C 1.975 177.920 175.900 0.075 0.000 1.146 77 Y CA 0.026 58.175 58.100 0.081 0.000 1.283 77 Y CB 0.226 38.756 38.460 0.117 0.000 1.090 77 Y HN 0.053 nan 8.280 nan 0.000 0.526 78 K N 0.844 121.335 120.400 0.151 0.000 2.032 78 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 78 K C 0.332 176.957 176.600 0.041 0.000 1.054 78 K CA 2.336 58.661 56.287 0.064 0.000 0.941 78 K CB -0.140 32.373 32.500 0.021 0.000 0.720 78 K HN 0.235 nan 8.250 nan 0.000 0.449 79 D N 0.732 121.157 120.400 0.042 0.000 2.427 79 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 79 D C -0.304 176.033 176.300 0.060 0.000 1.157 79 D CA 0.177 54.197 54.000 0.033 0.000 0.828 79 D CB 0.376 41.183 40.800 0.012 0.000 0.974 79 D HN 0.267 nan 8.370 nan 0.000 0.498 80 E N 0.616 120.882 120.200 0.111 0.000 2.283 80 E HA 0.258 4.608 4.350 -0.000 0.000 0.271 80 E C -0.100 176.598 176.600 0.163 0.000 1.031 80 E CA -0.623 55.860 56.400 0.138 0.000 0.868 80 E CB 2.812 32.631 29.700 0.199 0.000 1.094 80 E HN -0.156 nan 8.360 nan 0.000 0.401 81 V N 3.267 123.263 119.914 0.138 0.000 2.408 81 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 81 V C 0.486 176.688 176.094 0.180 0.000 1.047 81 V CA -0.228 62.143 62.300 0.119 0.000 0.937 81 V CB 0.658 32.514 31.823 0.055 0.000 0.999 81 V HN 0.453 nan 8.190 nan 0.000 0.472 82 V N 1.929 121.950 119.914 0.179 0.000 3.156 82 V HA 0.790 4.909 4.120 -0.000 0.000 0.311 82 V C -1.081 175.088 176.094 0.126 0.000 1.208 82 V CA -0.928 61.477 62.300 0.174 0.000 1.063 82 V CB 2.683 34.579 31.823 0.122 0.000 1.098 82 V HN 0.605 nan 8.190 nan 0.000 0.452 83 D N 0.200 120.659 120.400 0.098 0.000 2.342 83 D HA 0.741 5.381 4.640 -0.000 0.000 0.243 83 D C -1.056 175.213 176.300 -0.052 0.000 1.019 83 D CA -0.111 53.942 54.000 0.089 0.000 0.864 83 D CB 2.304 43.210 40.800 0.177 0.000 1.315 83 D HN 0.565 nan 8.370 nan 0.000 0.468 84 V N 1.938 121.813 119.914 -0.065 0.000 2.656 84 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 84 V C -1.254 174.855 176.094 0.024 0.000 1.051 84 V CA -0.764 61.459 62.300 -0.129 0.000 0.893 84 V CB 1.970 33.612 31.823 -0.302 0.000 0.999 84 V HN 0.532 nan 8.190 nan 0.000 0.426 85 Y N 2.182 122.414 120.300 -0.113 0.000 2.390 85 Y HA 0.717 5.267 4.550 -0.000 0.000 0.324 85 Y C -0.021 175.823 175.900 -0.093 0.000 1.151 85 Y CA 0.195 58.253 58.100 -0.070 0.000 1.053 85 Y CB 2.083 40.498 38.460 -0.075 0.000 1.277 85 Y HN 0.927 nan 8.280 nan 0.000 0.432 86 G N 1.628 110.300 108.800 -0.213 0.000 2.441 86 G HA2 0.368 4.328 3.960 -0.000 0.000 0.294 86 G HA3 0.368 4.328 3.960 -0.000 0.000 0.294 86 G C -1.868 172.947 174.900 -0.141 0.000 1.393 86 G CA -0.787 44.249 45.100 -0.107 0.000 0.796 86 G HN 0.562 nan 8.290 nan 0.000 0.494 87 S N -0.634 115.044 115.700 -0.037 0.000 2.422 87 S HA 0.508 4.978 4.470 -0.000 0.000 0.298 87 S C 0.434 175.070 174.600 0.061 0.000 1.118 87 S CA -0.544 57.667 58.200 0.018 0.000 1.083 87 S CB -0.424 62.805 63.200 0.048 0.000 0.971 87 S HN 0.835 nan 8.310 nan 0.000 0.478 88 N N 3.094 121.760 118.700 -0.056 0.000 2.489 88 N HA 0.649 5.389 4.740 -0.000 0.000 0.284 88 N C -0.835 174.746 175.510 0.118 0.000 1.158 88 N CA -0.840 52.138 53.050 -0.120 0.000 0.965 88 N CB 0.694 38.878 38.487 -0.504 0.000 1.195 88 N HN 0.602 nan 8.380 nan 0.000 0.506 89 Y N -2.884 117.322 120.300 -0.157 0.000 2.605 89 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 89 Y C -0.754 174.980 175.900 -0.277 0.000 1.036 89 Y CA -1.181 56.900 58.100 -0.032 0.000 1.065 89 Y CB 0.969 39.462 38.460 0.055 0.000 1.288 89 Y HN 0.577 nan 8.280 nan 0.000 0.481 90 Y N -0.093 120.267 120.300 0.100 0.000 2.652 90 Y HA 0.300 4.850 4.550 -0.000 0.000 0.275 90 Y C 0.435 176.318 175.900 -0.028 0.000 1.133 90 Y CA -0.299 57.767 58.100 -0.058 0.000 1.246 90 Y CB 0.460 38.920 38.460 -0.001 0.000 1.334 90 Y HN 0.356 nan 8.280 nan 0.000 0.493 91 V N 3.247 123.308 119.914 0.246 0.000 2.458 91 V HA -0.102 4.018 4.120 -0.000 0.000 0.287 91 V C 0.234 176.389 176.094 0.103 0.000 1.009 91 V CA 0.803 63.178 62.300 0.124 0.000 1.091 91 V CB -0.935 30.949 31.823 0.102 0.000 0.960 91 V HN 0.671 nan 8.190 nan 0.000 0.476 92 N N 1.371 119.995 118.700 -0.127 0.000 2.776 92 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 92 N C 0.101 175.335 175.510 -0.459 0.000 1.111 92 N CA 0.528 53.373 53.050 -0.342 0.000 0.711 92 N CB -0.885 37.646 38.487 0.072 0.000 1.065 92 N HN 0.748 nan 8.380 nan 0.000 0.556 93 c N 1.674 119.944 118.600 -0.550 0.000 2.325 93 c HA 0.602 5.172 4.570 -0.000 0.000 0.347 93 c C -0.502 173.246 174.090 -0.569 0.000 1.263 93 c CA -0.293 55.782 56.329 -0.423 0.000 1.806 93 c CB -0.918 41.314 42.510 -0.463 0.000 2.405 93 c HN 0.273 nan 8.230 nan 0.000 0.537 94 Y N 5.688 125.992 120.300 0.007 0.000 2.492 94 Y HA 0.802 5.351 4.550 -0.000 0.000 0.346 94 Y C -0.136 175.611 175.900 -0.254 0.000 0.997 94 Y CA -0.969 57.049 58.100 -0.138 0.000 1.025 94 Y CB 1.472 39.877 38.460 -0.091 0.000 1.263 94 Y HN 0.814 nan 8.280 nan 0.000 0.454 95 F N -0.832 118.822 119.950 -0.493 0.000 2.791 95 F HA 0.526 5.053 4.527 -0.000 0.000 0.322 95 F C -1.232 174.284 175.800 -0.473 0.000 1.117 95 F CA -1.152 56.219 58.000 -1.048 0.000 0.953 95 F CB 0.033 38.489 39.000 -0.907 0.000 1.254 95 F HN 0.434 nan 8.300 nan 0.000 0.461 107 G N 0.630 109.462 108.800 0.053 0.000 2.599 107 G HA2 0.595 4.555 3.960 -0.000 0.000 0.264 107 G HA3 0.595 4.555 3.960 -0.000 0.000 0.264 107 G C -0.160 174.822 174.900 0.137 0.000 1.200 107 G CA -0.414 44.737 45.100 0.085 0.000 0.896 107 G HN 0.656 nan 8.290 nan 0.000 0.536 108 K N -0.754 119.703 120.400 0.096 0.000 2.340 108 K HA 0.701 5.021 4.320 -0.000 0.000 0.244 108 K C -0.692 175.941 176.600 0.055 0.000 0.973 108 K CA -0.625 55.706 56.287 0.072 0.000 0.828 108 K CB 2.407 34.753 32.500 -0.256 0.000 1.226 108 K HN 0.487 nan 8.250 nan 0.000 0.437 109 T N 0.017 114.516 114.554 -0.092 0.000 2.853 109 T HA 0.475 4.825 4.350 -0.000 0.000 0.311 109 T C -1.412 172.988 174.700 -0.499 0.000 1.307 109 T CA -0.448 61.336 62.100 -0.527 0.000 1.019 109 T CB 0.802 69.056 68.868 -1.023 0.000 1.264 109 T HN 0.695 nan 8.240 nan 0.000 0.497 110 c N 3.915 122.037 118.600 -0.797 0.000 2.719 110 c HA 0.987 5.557 4.570 -0.000 0.000 0.327 110 c C -0.137 173.552 174.090 -0.668 0.000 1.238 110 c CA -0.674 55.171 56.329 -0.807 0.000 1.727 110 c CB 0.932 42.763 42.510 -1.133 0.000 2.256 110 c HN 1.072 nan 8.230 nan 0.000 0.489 111 M N 0.412 119.769 119.600 -0.405 0.000 3.472 111 M HA 0.630 5.110 4.480 -0.000 0.000 0.293 111 M C -2.345 173.792 176.300 -0.272 0.000 1.316 111 M CA -0.695 54.517 55.300 -0.146 0.000 0.857 111 M CB 1.591 34.118 32.600 -0.122 0.000 1.708 111 M HN 0.568 nan 8.290 nan 0.000 0.505 112 Y N -0.112 120.262 120.300 0.124 0.000 2.512 112 Y HA 0.713 5.263 4.550 -0.000 0.000 0.348 112 Y C 0.917 176.859 175.900 0.070 0.000 0.990 112 Y CA 0.379 58.547 58.100 0.115 0.000 1.033 112 Y CB 1.926 40.462 38.460 0.128 0.000 1.259 112 Y HN 1.160 nan 8.280 nan 0.000 0.461 113 G N 1.388 110.308 108.800 0.201 0.000 2.614 113 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.303 113 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.303 113 G C 1.063 175.952 174.900 -0.018 0.000 1.270 113 G CA 0.715 45.862 45.100 0.078 0.000 0.988 113 G HN 2.076 nan 8.290 nan 0.000 0.551 114 G N -1.547 107.222 108.800 -0.052 0.000 2.155 114 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.257 114 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.257 114 G C 0.360 175.175 174.900 -0.141 0.000 0.983 114 G CA 0.980 46.033 45.100 -0.077 0.000 0.676 114 G HN 1.458 nan 8.290 nan 0.000 0.528 115 I N 1.397 121.824 120.570 -0.238 0.000 2.392 115 I HA 0.628 4.798 4.170 -0.000 0.000 0.295 115 I C 0.445 176.318 176.117 -0.406 0.000 0.985 115 I CA -0.144 60.920 61.300 -0.393 0.000 1.221 115 I CB 2.048 39.652 38.000 -0.660 0.000 1.366 115 I HN 0.254 nan 8.210 nan 0.000 0.467 116 T N 1.713 116.120 114.554 -0.244 0.000 2.993 116 T HA 0.307 4.657 4.350 -0.000 0.000 0.312 116 T C -0.676 174.069 174.700 0.075 0.000 1.115 116 T CA -1.085 60.976 62.100 -0.065 0.000 1.027 116 T CB 1.768 70.604 68.868 -0.053 0.000 1.116 116 T HN 0.576 nan 8.240 nan 0.000 0.464 117 K N 1.374 121.903 120.400 0.215 0.000 2.489 117 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 117 K C 0.823 177.521 176.600 0.163 0.000 1.000 117 K CA -0.188 56.232 56.287 0.223 0.000 1.012 117 K CB 0.314 32.925 32.500 0.185 0.000 0.903 117 K HN 0.853 nan 8.250 nan 0.000 0.485 118 H N 2.687 121.826 119.070 0.114 0.000 2.415 118 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 118 H C -0.340 175.070 175.328 0.137 0.000 1.048 118 H CA 0.600 56.738 56.048 0.150 0.000 1.365 118 H CB 0.341 30.184 29.762 0.136 0.000 1.421 118 H HN 0.714 nan 8.280 nan 0.000 0.533 119 E N 0.923 121.262 120.200 0.233 0.000 2.603 119 E HA 0.052 4.402 4.350 -0.000 0.000 0.242 119 E C 0.690 177.311 176.600 0.035 0.000 1.083 119 E CA 0.897 57.385 56.400 0.146 0.000 0.950 119 E CB -0.887 28.880 29.700 0.112 0.000 0.952 119 E HN 0.610 nan 8.360 nan 0.000 0.498 120 G N 4.816 113.618 108.800 0.003 0.000 2.305 120 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.287 120 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.287 120 G C 0.565 175.392 174.900 -0.121 0.000 1.036 120 G CA 0.593 45.665 45.100 -0.047 0.000 0.887 120 G HN 0.699 nan 8.290 nan 0.000 0.505 121 N N -0.873 117.724 118.700 -0.171 0.000 2.187 121 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 121 N C 0.189 175.333 175.510 -0.611 0.000 1.152 121 N CA -0.298 52.555 53.050 -0.329 0.000 0.872 121 N CB 0.372 38.687 38.487 -0.286 0.000 1.025 121 N HN 0.588 nan 8.380 nan 0.000 0.514 122 H N -0.620 118.175 119.070 -0.458 0.000 2.676 122 H HA 0.255 4.811 4.556 -0.000 0.000 0.352 122 H C -0.959 174.043 175.328 -0.544 0.000 1.193 122 H CA -0.323 55.438 56.048 -0.478 0.000 1.243 122 H CB 1.168 30.772 29.762 -0.262 0.000 1.751 122 H HN -0.064 nan 8.280 nan 0.000 0.567 123 F N 0.912 120.912 119.950 0.082 0.000 2.427 123 F HA 0.103 4.630 4.527 -0.000 0.000 0.346 123 F C 0.323 176.153 175.800 0.050 0.000 1.120 123 F CA -1.218 56.806 58.000 0.041 0.000 1.033 123 F CB 0.631 39.641 39.000 0.016 0.000 1.126 123 F HN 0.487 nan 8.300 nan 0.000 0.462 124 D N 0.706 121.213 120.400 0.178 0.000 2.472 124 D HA 0.018 4.658 4.640 -0.000 0.000 0.237 124 D C -0.241 176.126 176.300 0.112 0.000 1.141 124 D CA -0.051 54.017 54.000 0.113 0.000 0.875 124 D CB 0.007 40.853 40.800 0.078 0.000 1.192 124 D HN 0.747 nan 8.370 nan 0.000 0.450 125 N N 1.140 119.889 118.700 0.082 0.000 2.780 125 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 125 N C 0.672 176.227 175.510 0.075 0.000 1.076 125 N CA 0.016 53.106 53.050 0.066 0.000 0.688 125 N CB -1.243 37.276 38.487 0.052 0.000 0.957 125 N HN 0.982 nan 8.380 nan 0.000 0.551 126 G N -0.200 108.657 108.800 0.095 0.000 2.361 126 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.294 126 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.294 126 G C -0.051 174.905 174.900 0.093 0.000 1.004 126 G CA 0.648 45.809 45.100 0.102 0.000 0.870 126 G HN 0.608 nan 8.290 nan 0.000 0.510 127 N N -0.357 118.411 118.700 0.114 0.000 2.458 127 N HA 0.531 5.271 4.740 -0.000 0.000 0.270 127 N C 0.534 176.001 175.510 -0.071 0.000 1.102 127 N CA -0.061 52.998 53.050 0.015 0.000 0.967 127 N CB 0.704 39.190 38.487 -0.001 0.000 1.078 127 N HN 0.326 nan 8.380 nan 0.000 0.471 128 L N 1.605 122.739 121.223 -0.148 0.000 2.325 128 L HA 0.402 4.742 4.340 -0.000 0.000 0.279 128 L C 0.266 176.899 176.870 -0.395 0.000 1.054 128 L CA -0.959 53.764 54.840 -0.195 0.000 0.804 128 L CB 1.442 43.453 42.059 -0.080 0.000 1.200 128 L HN 0.406 nan 8.230 nan 0.000 0.436 129 Q N 2.779 122.304 119.800 -0.459 0.000 2.257 129 Q HA 0.272 4.612 4.340 -0.000 0.000 0.255 129 Q C -0.883 174.996 176.000 -0.201 0.000 0.920 129 Q CA -0.248 55.301 55.803 -0.423 0.000 0.927 129 Q CB 1.043 29.543 28.738 -0.397 0.000 1.229 129 Q HN 0.407 nan 8.270 nan 0.000 0.433 130 N N 2.354 120.951 118.700 -0.172 0.000 2.524 130 N HA 0.419 5.159 4.740 -0.000 0.000 0.283 130 N C -1.296 174.143 175.510 -0.119 0.000 1.142 130 N CA -0.199 52.774 53.050 -0.129 0.000 0.984 130 N CB 1.575 39.992 38.487 -0.118 0.000 1.155 130 N HN 0.378 nan 8.380 nan 0.000 0.467 131 V N 2.492 122.328 119.914 -0.130 0.000 2.577 131 V HA 0.225 4.345 4.120 -0.000 0.000 0.303 131 V C -0.161 175.803 176.094 -0.216 0.000 1.042 131 V CA -0.902 61.316 62.300 -0.137 0.000 0.872 131 V CB 2.051 33.814 31.823 -0.100 0.000 0.998 131 V HN 0.461 nan 8.190 nan 0.000 0.423 132 L N 6.545 127.641 121.223 -0.211 0.000 2.410 132 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 132 L C -0.394 176.246 176.870 -0.383 0.000 1.152 132 L CA 0.777 55.451 54.840 -0.278 0.000 0.855 132 L CB 1.054 42.997 42.059 -0.194 0.000 1.129 132 L HN 0.475 nan 8.230 nan 0.000 0.463 133 V N 6.305 125.870 119.914 -0.580 0.000 2.525 133 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 133 V C -0.160 175.593 176.094 -0.568 0.000 1.034 133 V CA -0.696 61.191 62.300 -0.689 0.000 0.863 133 V CB 1.597 32.698 31.823 -1.204 0.000 0.999 133 V HN 0.701 nan 8.190 nan 0.000 0.423 134 R N 3.059 123.359 120.500 -0.334 0.000 2.387 134 R HA 0.724 5.064 4.340 -0.000 0.000 0.314 134 R C -1.164 174.956 176.300 -0.300 0.000 0.958 134 R CA -0.613 55.309 56.100 -0.295 0.000 0.846 134 R CB 2.301 32.468 30.300 -0.222 0.000 1.147 134 R HN 0.527 nan 8.270 nan 0.000 0.447 135 V N 4.613 124.324 119.914 -0.338 0.000 2.427 135 V HA 0.331 4.450 4.120 -0.000 0.000 0.286 135 V C -0.877 174.916 176.094 -0.502 0.000 1.034 135 V CA -0.635 61.502 62.300 -0.272 0.000 0.893 135 V CB 0.918 32.696 31.823 -0.075 0.000 0.982 135 V HN 0.573 nan 8.190 nan 0.000 0.452 136 Y N 2.227 122.318 120.300 -0.349 0.000 2.364 136 Y HA 0.561 5.111 4.550 -0.000 0.000 0.340 136 Y C 0.318 176.085 175.900 -0.221 0.000 0.975 136 Y CA -0.940 56.978 58.100 -0.303 0.000 1.089 136 Y CB 1.706 39.888 38.460 -0.463 0.000 1.192 136 Y HN 0.589 nan 8.280 nan 0.000 0.454 137 E N 3.345 123.546 120.200 0.001 0.000 2.182 137 E HA 0.275 4.625 4.350 -0.000 0.000 0.258 137 E C -0.785 175.855 176.600 0.067 0.000 0.879 137 E CA -0.654 55.765 56.400 0.033 0.000 0.754 137 E CB 0.770 30.511 29.700 0.069 0.000 1.162 137 E HN 0.613 nan 8.360 nan 0.000 0.419 138 N N 3.706 122.453 118.700 0.077 0.000 2.758 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 138 N C -0.519 175.036 175.510 0.075 0.000 1.076 138 N CA 1.251 54.346 53.050 0.074 0.000 0.696 138 N CB -0.806 37.721 38.487 0.067 0.000 0.979 138 N HN 0.809 nan 8.380 nan 0.000 0.550 139 K N -2.777 117.681 120.400 0.097 0.000 3.553 139 K HA -0.236 4.084 4.320 -0.000 0.000 0.303 139 K C -0.180 176.520 176.600 0.167 0.000 1.327 139 K CA 1.305 57.658 56.287 0.111 0.000 0.983 139 K CB -0.653 31.887 32.500 0.066 0.000 1.275 139 K HN 0.448 nan 8.250 nan 0.000 0.453 140 R N 1.271 121.863 120.500 0.152 0.000 2.494 140 R HA 0.224 4.564 4.340 -0.000 0.000 0.305 140 R C -0.374 175.929 176.300 0.004 0.000 0.959 140 R CA -1.015 55.153 56.100 0.114 0.000 0.864 140 R CB 1.156 31.482 30.300 0.043 0.000 1.159 140 R HN 0.006 nan 8.270 nan 0.000 0.446 141 N N 1.630 120.243 118.700 -0.144 0.000 2.429 141 N HA -0.060 4.680 4.740 -0.000 0.000 0.271 141 N C 0.634 175.972 175.510 -0.287 0.000 1.272 141 N CA 0.445 53.155 53.050 -0.566 0.000 0.921 141 N CB 0.923 39.078 38.487 -0.554 0.000 1.128 141 N HN 0.662 nan 8.380 nan 0.000 0.481 142 T N 1.407 115.803 114.554 -0.262 0.000 3.004 142 T HA 0.178 4.528 4.350 -0.000 0.000 0.243 142 T C 1.080 175.718 174.700 -0.104 0.000 1.020 142 T CA 0.310 62.332 62.100 -0.130 0.000 1.145 142 T CB -0.191 68.632 68.868 -0.075 0.000 0.876 142 T HN 0.546 nan 8.240 nan 0.000 0.449 143 I N -1.190 119.313 120.570 -0.111 0.000 2.894 143 I HA 0.806 4.976 4.170 -0.000 0.000 0.302 143 I C -1.802 174.311 176.117 -0.006 0.000 1.188 143 I CA -1.159 60.127 61.300 -0.023 0.000 1.014 143 I CB 2.682 40.713 38.000 0.053 0.000 1.242 143 I HN -0.099 nan 8.210 nan 0.000 0.430 144 S N 3.742 119.470 115.700 0.046 0.000 2.548 144 S HA 0.921 5.391 4.470 -0.000 0.000 0.286 144 S C -0.923 173.770 174.600 0.155 0.000 1.098 144 S CA -0.508 57.701 58.200 0.014 0.000 0.930 144 S CB 1.835 64.975 63.200 -0.100 0.000 1.070 144 S HN 0.743 nan 8.310 nan 0.000 0.480 145 F N -0.323 119.500 119.950 -0.212 0.000 3.306 145 F HA 0.786 5.313 4.527 -0.000 0.000 0.326 145 F C -1.380 174.253 175.800 -0.279 0.000 1.169 145 F CA -1.172 56.660 58.000 -0.281 0.000 0.883 145 F CB 0.729 39.414 39.000 -0.524 0.000 1.505 145 F HN 0.457 nan 8.300 nan 0.000 0.504 146 E N 0.634 120.695 120.200 -0.231 0.000 2.367 146 E HA 0.634 4.984 4.350 -0.000 0.000 0.273 146 E C -1.497 175.004 176.600 -0.165 0.000 0.903 146 E CA -1.347 54.878 56.400 -0.292 0.000 0.764 146 E CB 3.242 32.841 29.700 -0.169 0.000 1.252 146 E HN 0.702 nan 8.360 nan 0.000 0.446 147 V N -1.295 118.512 119.914 -0.177 0.000 2.994 147 V HA 0.576 4.696 4.120 -0.000 0.000 0.318 147 V C -0.670 175.376 176.094 -0.080 0.000 1.085 147 V CA -0.814 61.442 62.300 -0.074 0.000 0.998 147 V CB 1.665 33.458 31.823 -0.049 0.000 1.063 147 V HN 0.634 nan 8.190 nan 0.000 0.447 148 Q N 0.594 120.359 119.800 -0.059 0.000 2.387 148 Q HA 0.746 5.086 4.340 -0.000 0.000 0.273 148 Q C -0.881 175.070 176.000 -0.082 0.000 1.089 148 Q CA -0.584 55.176 55.803 -0.071 0.000 0.824 148 Q CB 2.354 31.059 28.738 -0.055 0.000 1.367 148 Q HN 0.942 nan 8.270 nan 0.000 0.443 149 T N -0.281 114.231 114.554 -0.069 0.000 2.923 149 T HA 0.161 4.511 4.350 -0.000 0.000 0.311 149 T C -0.929 173.805 174.700 0.055 0.000 1.183 149 T CA -0.620 61.447 62.100 -0.055 0.000 1.020 149 T CB 1.096 69.921 68.868 -0.071 0.000 1.165 149 T HN 0.722 nan 8.240 nan 0.000 0.482 150 D N 2.261 122.711 120.400 0.084 0.000 2.328 150 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 150 D C 0.046 176.420 176.300 0.122 0.000 1.072 150 D CA -0.066 54.073 54.000 0.231 0.000 0.850 150 D CB 0.212 41.142 40.800 0.216 0.000 0.922 150 D HN 0.432 nan 8.370 nan 0.000 0.516 151 K N 0.361 120.779 120.400 0.030 0.000 2.259 151 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 151 K C 0.640 177.180 176.600 -0.100 0.000 0.936 151 K CA -0.762 55.369 56.287 -0.259 0.000 0.810 151 K CB 2.550 34.889 32.500 -0.268 0.000 1.143 151 K HN -0.262 nan 8.250 nan 0.000 0.427 152 K N 0.380 120.552 120.400 -0.379 0.000 2.031 152 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 152 K C 0.812 177.384 176.600 -0.047 0.000 1.049 152 K CA 0.847 57.035 56.287 -0.165 0.000 0.939 152 K CB 0.159 32.464 32.500 -0.325 0.000 0.717 152 K HN 0.326 nan 8.250 nan 0.000 0.438 153 S N 1.408 117.047 115.700 -0.102 0.000 2.474 153 S HA 0.294 4.764 4.470 -0.000 0.000 0.320 153 S C -0.972 173.592 174.600 -0.060 0.000 1.067 153 S CA -0.696 57.475 58.200 -0.047 0.000 1.127 153 S CB 0.775 63.951 63.200 -0.040 0.000 0.971 153 S HN 0.056 nan 8.310 nan 0.000 0.472 154 V N 5.341 125.236 119.914 -0.032 0.000 2.769 154 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 154 V C 0.380 176.455 176.094 -0.031 0.000 1.058 154 V CA -0.485 61.785 62.300 -0.050 0.000 0.952 154 V CB 2.091 33.884 31.823 -0.051 0.000 1.019 154 V HN 0.971 nan 8.190 nan 0.000 0.445 155 T N 3.303 117.826 114.554 -0.051 0.000 2.918 155 T HA 0.453 4.803 4.350 -0.000 0.000 0.302 155 T C 1.212 175.893 174.700 -0.032 0.000 1.045 155 T CA 0.180 62.254 62.100 -0.044 0.000 1.114 155 T CB 1.376 70.210 68.868 -0.058 0.000 0.965 155 T HN 1.239 nan 8.240 nan 0.000 0.540 156 A N 1.241 124.032 122.820 -0.050 0.000 1.972 156 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 156 A C 2.410 180.018 177.584 0.040 0.000 1.169 156 A CA 1.811 53.757 52.037 -0.151 0.000 0.635 156 A CB -1.060 17.767 19.000 -0.289 0.000 0.810 156 A HN 1.020 nan 8.150 nan 0.000 0.446 157 Q N -0.143 119.626 119.800 -0.051 0.000 2.061 157 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 157 Q C 2.070 178.017 176.000 -0.089 0.000 0.984 157 Q CA 2.159 57.751 55.803 -0.350 0.000 0.846 157 Q CB -0.253 28.049 28.738 -0.726 0.000 0.902 157 Q HN 0.808 nan 8.270 nan 0.000 0.421 158 E N 0.032 120.216 120.200 -0.028 0.000 2.051 158 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 158 E C 2.125 178.705 176.600 -0.034 0.000 0.991 158 E CA 1.367 57.723 56.400 -0.074 0.000 0.799 158 E CB -0.196 29.273 29.700 -0.386 0.000 0.748 158 E HN 0.491 nan 8.360 nan 0.000 0.449 159 L N 0.898 122.157 121.223 0.061 0.000 2.017 159 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 159 L C 2.611 179.639 176.870 0.264 0.000 1.073 159 L CA 1.426 56.359 54.840 0.155 0.000 0.745 159 L CB -0.680 41.558 42.059 0.298 0.000 0.894 159 L HN 0.275 nan 8.230 nan 0.000 0.432 160 D N 0.895 121.554 120.400 0.431 0.000 2.087 160 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 160 D C 2.179 178.706 176.300 0.379 0.000 0.993 160 D CA 1.595 55.885 54.000 0.483 0.000 0.828 160 D CB -0.116 41.084 40.800 0.667 0.000 0.968 160 D HN 0.248 nan 8.370 nan 0.000 0.448 161 I N 0.175 121.000 120.570 0.424 0.000 2.145 161 I HA -0.311 3.859 4.170 -0.000 0.000 0.244 161 I C 2.477 178.844 176.117 0.417 0.000 1.075 161 I CA 1.445 63.078 61.300 0.555 0.000 1.332 161 I CB -0.230 38.073 38.000 0.505 0.000 1.033 161 I HN 0.041 nan 8.210 nan 0.000 0.410 162 K N 0.581 121.151 120.400 0.284 0.000 2.148 162 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 162 K C 2.226 178.994 176.600 0.281 0.000 1.050 162 K CA 1.301 57.726 56.287 0.231 0.000 0.942 162 K CB -0.215 32.346 32.500 0.101 0.000 0.724 162 K HN 0.348 nan 8.250 nan 0.000 0.446 163 A N 1.716 124.694 122.820 0.263 0.000 1.873 163 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 163 A C 2.019 179.799 177.584 0.327 0.000 1.186 163 A CA 1.142 53.369 52.037 0.317 0.000 0.616 163 A CB -0.297 18.805 19.000 0.170 0.000 0.823 163 A HN 0.176 nan 8.150 nan 0.000 0.442 164 R N -0.601 120.032 120.500 0.222 0.000 2.115 164 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 164 R C 2.076 178.510 176.300 0.223 0.000 1.111 164 R CA 1.333 57.515 56.100 0.137 0.000 0.976 164 R CB -0.449 29.812 30.300 -0.065 0.000 0.870 164 R HN 0.665 nan 8.270 nan 0.000 0.445 165 N N 0.944 119.831 118.700 0.312 0.000 2.084 165 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 165 N C 1.503 177.144 175.510 0.217 0.000 1.030 165 N CA 1.196 54.426 53.050 0.300 0.000 0.849 165 N CB -0.226 38.458 38.487 0.327 0.000 1.012 165 N HN 0.122 nan 8.380 nan 0.000 0.423 166 F N 0.861 120.853 119.950 0.070 0.000 2.102 166 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 166 F C 1.851 177.564 175.800 -0.144 0.000 1.105 166 F CA 1.263 59.218 58.000 -0.076 0.000 1.239 166 F CB -0.264 38.618 39.000 -0.196 0.000 0.991 166 F HN 0.066 nan 8.300 nan 0.000 0.474 167 L N -0.214 121.035 121.223 0.044 0.000 2.201 167 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 167 L C 2.382 179.182 176.870 -0.117 0.000 1.105 167 L CA 0.943 55.735 54.840 -0.079 0.000 0.775 167 L CB -0.596 41.460 42.059 -0.005 0.000 0.913 167 L HN 0.236 nan 8.230 nan 0.000 0.440 168 I N -0.116 120.426 120.570 -0.047 0.000 2.252 168 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 168 I C 2.132 178.224 176.117 -0.042 0.000 1.102 168 I CA 1.083 62.383 61.300 0.000 0.000 1.385 168 I CB -0.265 37.813 38.000 0.130 0.000 1.064 168 I HN 0.357 nan 8.210 nan 0.000 0.414 169 N N 0.842 119.478 118.700 -0.107 0.000 2.300 169 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 169 N C 1.464 176.832 175.510 -0.236 0.000 1.016 169 N CA 1.113 54.073 53.050 -0.149 0.000 0.876 169 N CB 0.054 38.440 38.487 -0.167 0.000 0.979 169 N HN 0.411 nan 8.380 nan 0.000 0.432 170 K N -0.259 119.916 120.400 -0.374 0.000 2.355 170 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 170 K C 0.668 177.141 176.600 -0.212 0.000 1.039 170 K CA 0.190 56.254 56.287 -0.372 0.000 1.075 170 K CB 0.832 32.917 32.500 -0.691 0.000 0.870 170 K HN -0.151 nan 8.250 nan 0.000 0.540 171 K N 0.348 120.663 120.400 -0.141 0.000 2.553 171 K HA 0.157 4.477 4.320 -0.000 0.000 0.205 171 K C -0.486 176.134 176.600 0.034 0.000 1.168 171 K CA 0.000 56.275 56.287 -0.021 0.000 1.043 171 K CB 0.846 33.361 32.500 0.026 0.000 0.967 171 K HN 0.024 nan 8.250 nan 0.000 0.585 172 N N 1.913 120.605 118.700 -0.014 0.000 2.727 172 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 172 N C 0.997 176.529 175.510 0.036 0.000 1.048 172 N CA 0.553 53.611 53.050 0.013 0.000 0.714 172 N CB -1.072 37.417 38.487 0.003 0.000 0.959 172 N HN 0.176 nan 8.380 nan 0.000 0.544 173 L N -0.544 120.666 121.223 -0.021 0.000 2.064 173 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 173 L C 0.259 176.942 176.870 -0.312 0.000 1.077 173 L CA 1.995 56.721 54.840 -0.190 0.000 0.766 173 L CB -0.167 41.593 42.059 -0.497 0.000 0.890 173 L HN 0.350 nan 8.230 nan 0.000 0.435 174 Y N -1.241 119.120 120.300 0.102 0.000 2.477 174 Y HA 0.588 5.138 4.550 -0.000 0.000 0.347 174 Y C 0.202 176.148 175.900 0.077 0.000 0.981 174 Y CA -1.177 56.966 58.100 0.073 0.000 1.033 174 Y CB 1.466 39.959 38.460 0.055 0.000 1.245 174 Y HN -0.006 nan 8.280 nan 0.000 0.455 175 E N 0.815 121.157 120.200 0.237 0.000 2.404 175 E HA 0.222 4.572 4.350 -0.000 0.000 0.264 175 E C -0.151 176.564 176.600 0.192 0.000 0.946 175 E CA -0.869 55.646 56.400 0.191 0.000 0.806 175 E CB 1.641 31.427 29.700 0.144 0.000 1.334 175 E HN 0.570 nan 8.360 nan 0.000 0.429 176 F N 1.935 121.936 119.950 0.086 0.000 2.065 176 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 176 F C 0.429 176.274 175.800 0.075 0.000 1.112 176 F CA 1.467 59.511 58.000 0.074 0.000 1.212 176 F CB 0.032 39.065 39.000 0.054 0.000 0.975 176 F HN 0.411 nan 8.300 nan 0.000 0.476 177 N N 0.025 118.733 118.700 0.013 0.000 2.483 177 N HA 0.453 5.193 4.740 -0.000 0.000 0.267 177 N C -0.736 174.793 175.510 0.032 0.000 0.998 177 N CA -0.050 52.952 53.050 -0.082 0.000 0.918 177 N CB 1.736 40.230 38.487 0.011 0.000 1.215 177 N HN 0.191 nan 8.380 nan 0.000 0.500 178 S N 0.058 115.788 115.700 0.050 0.000 3.918 178 S HA -0.043 4.427 4.470 -0.000 0.000 0.653 178 S C -0.615 174.053 174.600 0.113 0.000 1.661 178 S CA 0.196 58.455 58.200 0.098 0.000 1.805 178 S CB -1.080 62.161 63.200 0.068 0.000 0.331 178 S HN 1.175 nan 8.310 nan 0.000 1.611 179 S N 0.189 115.956 115.700 0.112 0.000 2.599 179 S HA 0.786 5.256 4.470 -0.000 0.000 0.287 179 S C -2.470 172.123 174.600 -0.012 0.000 1.105 179 S CA -1.183 57.076 58.200 0.099 0.000 0.899 179 S CB 1.672 64.990 63.200 0.197 0.000 1.100 179 S HN 0.387 nan 8.310 nan 0.000 0.482 180 P HA 0.141 nan 4.420 nan 0.000 0.229 180 P C -0.816 176.180 177.300 -0.506 0.000 1.160 180 P CA 0.836 63.703 63.100 -0.388 0.000 0.777 180 P CB -0.128 31.207 31.700 -0.608 0.000 0.814 181 Y N -1.055 119.251 120.300 0.010 0.000 2.387 181 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 181 Y C 1.829 177.756 175.900 0.046 0.000 1.133 181 Y CA -0.702 57.408 58.100 0.017 0.000 1.152 181 Y CB 1.151 39.608 38.460 -0.005 0.000 1.215 181 Y HN -0.270 nan 8.280 nan 0.000 0.466 182 E N 0.976 121.299 120.200 0.205 0.000 2.042 182 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 182 E C 0.308 177.012 176.600 0.173 0.000 0.974 182 E CA 1.217 57.710 56.400 0.154 0.000 0.806 182 E CB 0.117 29.888 29.700 0.118 0.000 0.769 182 E HN 0.712 nan 8.360 nan 0.000 0.451 183 T N -2.976 111.684 114.554 0.175 0.000 2.926 183 T HA 0.817 5.167 4.350 -0.000 0.000 0.289 183 T C 0.033 174.823 174.700 0.150 0.000 1.054 183 T CA -0.548 61.654 62.100 0.170 0.000 1.015 183 T CB 1.878 70.835 68.868 0.149 0.000 1.167 183 T HN 0.239 nan 8.240 nan 0.000 0.526 184 G N 0.567 109.472 108.800 0.174 0.000 2.658 184 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 184 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 184 G C -1.804 173.247 174.900 0.251 0.000 1.481 184 G CA -0.896 44.269 45.100 0.109 0.000 0.931 184 G HN 1.300 nan 8.290 nan 0.000 0.573 185 Y N 0.233 120.587 120.300 0.090 0.000 2.544 185 Y HA 0.809 5.359 4.550 -0.000 0.000 0.342 185 Y C -1.221 174.779 175.900 0.167 0.000 1.062 185 Y CA -1.779 56.427 58.100 0.177 0.000 1.023 185 Y CB 1.816 40.340 38.460 0.106 0.000 1.308 185 Y HN 0.653 nan 8.280 nan 0.000 0.457 186 I N 4.156 124.937 120.570 0.353 0.000 2.339 186 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 186 I C -1.065 175.182 176.117 0.216 0.000 0.994 186 I CA -0.769 60.630 61.300 0.166 0.000 1.191 186 I CB 0.990 39.115 38.000 0.208 0.000 1.343 186 I HN 0.848 nan 8.210 nan 0.000 0.458 187 K N 6.970 127.388 120.400 0.031 0.000 2.182 187 K HA 0.464 4.784 4.320 -0.000 0.000 0.262 187 K C -1.825 174.565 176.600 -0.351 0.000 0.957 187 K CA -0.505 55.790 56.287 0.013 0.000 0.842 187 K CB 1.205 33.774 32.500 0.115 0.000 1.099 187 K HN 0.445 nan 8.250 nan 0.000 0.438 188 F N 4.227 123.883 119.950 -0.490 0.000 2.444 188 F HA 0.413 4.940 4.527 -0.000 0.000 0.342 188 F C -0.344 175.193 175.800 -0.438 0.000 1.121 188 F CA -0.837 56.815 58.000 -0.581 0.000 0.997 188 F CB 1.179 39.515 39.000 -1.105 0.000 1.130 188 F HN 0.296 nan 8.300 nan 0.000 0.454 189 I N 3.055 123.568 120.570 -0.096 0.000 2.354 189 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 189 I C -0.175 175.957 176.117 0.025 0.000 1.007 189 I CA -0.508 60.772 61.300 -0.034 0.000 1.167 189 I CB 1.133 39.109 38.000 -0.040 0.000 1.320 189 I HN 0.530 nan 8.210 nan 0.000 0.458 190 E N 4.174 124.417 120.200 0.071 0.000 2.319 190 E HA 0.136 4.486 4.350 -0.000 0.000 0.268 190 E C 0.657 177.292 176.600 0.058 0.000 1.050 190 E CA -0.392 56.064 56.400 0.093 0.000 0.878 190 E CB 0.768 30.553 29.700 0.142 0.000 1.066 190 E HN 0.559 nan 8.360 nan 0.000 0.406 191 N N 1.955 120.685 118.700 0.049 0.000 2.651 191 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 191 N C 0.394 175.923 175.510 0.031 0.000 1.149 191 N CA 0.812 53.882 53.050 0.032 0.000 0.933 191 N CB -0.246 38.259 38.487 0.028 0.000 0.974 191 N HN 0.402 nan 8.380 nan 0.000 0.448 192 N N -1.688 117.036 118.700 0.041 0.000 2.203 192 N HA 0.187 4.927 4.740 -0.000 0.000 0.207 192 N C 1.118 176.649 175.510 0.036 0.000 1.130 192 N CA 0.276 53.347 53.050 0.036 0.000 0.861 192 N CB 0.054 38.565 38.487 0.039 0.000 1.005 192 N HN 0.257 nan 8.380 nan 0.000 0.507 193 G N 0.280 109.102 108.800 0.037 0.000 2.241 193 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 193 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 193 G C -0.007 174.922 174.900 0.049 0.000 0.998 193 G CA 0.102 45.222 45.100 0.033 0.000 0.621 193 G HN 0.706 nan 8.290 nan 0.000 0.519 194 N N 1.536 120.279 118.700 0.071 0.000 2.483 194 N HA 0.490 5.230 4.740 -0.000 0.000 0.264 194 N C 0.368 175.960 175.510 0.137 0.000 1.197 194 N CA 1.229 54.343 53.050 0.107 0.000 0.927 194 N CB 0.666 39.229 38.487 0.127 0.000 1.065 194 N HN 0.685 nan 8.380 nan 0.000 0.461 195 T N 0.336 114.978 114.554 0.146 0.000 2.906 195 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 195 T C -0.715 174.121 174.700 0.228 0.000 1.075 195 T CA -0.844 61.320 62.100 0.107 0.000 1.005 195 T CB 0.785 69.684 68.868 0.052 0.000 1.136 195 T HN 0.439 nan 8.240 nan 0.000 0.498 196 F N -0.990 119.018 119.950 0.096 0.000 2.693 196 F HA 0.857 5.384 4.527 -0.000 0.000 0.309 196 F C -1.863 173.961 175.800 0.040 0.000 1.129 196 F CA -1.507 56.481 58.000 -0.019 0.000 0.948 196 F CB 1.170 40.071 39.000 -0.165 0.000 1.315 196 F HN 0.941 nan 8.300 nan 0.000 0.447 197 W N 0.548 121.807 121.300 -0.068 0.000 3.062 197 W HA 0.744 5.404 4.660 -0.000 0.000 0.336 197 W C -2.697 173.744 176.519 -0.129 0.000 1.224 197 W CA -1.933 55.336 57.345 -0.127 0.000 1.159 197 W CB 0.914 30.383 29.460 0.015 0.000 1.454 197 W HN 0.758 nan 8.180 nan 0.000 0.569 198 Y N 1.035 121.638 120.300 0.505 0.000 2.425 198 Y HA 0.162 4.712 4.550 -0.000 0.000 0.344 198 Y C 0.303 176.503 175.900 0.499 0.000 0.969 198 Y CA -1.080 57.195 58.100 0.291 0.000 1.052 198 Y CB 1.976 40.589 38.460 0.256 0.000 1.215 198 Y HN 0.248 nan 8.280 nan 0.000 0.451 199 D N 3.095 123.833 120.400 0.563 0.000 2.390 199 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 199 D C 0.246 176.859 176.300 0.522 0.000 1.144 199 D CA 0.311 54.620 54.000 0.515 0.000 0.880 199 D CB 1.211 42.176 40.800 0.275 0.000 1.182 199 D HN 0.666 nan 8.370 nan 0.000 0.451 200 M N 2.425 122.297 119.600 0.453 0.000 2.502 200 M HA 0.086 4.566 4.480 -0.000 0.000 0.243 200 M C 0.261 176.767 176.300 0.343 0.000 1.130 200 M CA 0.228 55.783 55.300 0.424 0.000 1.055 200 M CB 0.320 33.099 32.600 0.299 0.000 1.457 200 M HN 0.200 nan 8.290 nan 0.000 0.488 201 M N 1.530 121.313 119.600 0.305 0.000 2.478 201 M HA 0.449 4.929 4.480 -0.000 0.000 0.327 201 M C -2.338 174.015 176.300 0.088 0.000 1.187 201 M CA -2.652 52.744 55.300 0.160 0.000 1.022 201 M CB 0.649 33.375 32.600 0.211 0.000 1.629 201 M HN -0.218 nan 8.290 nan 0.000 0.461 202 P HA 0.244 nan 4.420 nan 0.000 0.274 202 P C -0.871 176.194 177.300 -0.392 0.000 1.237 202 P CA -0.383 62.443 63.100 -0.458 0.000 0.793 202 P CB 0.407 31.334 31.700 -1.289 0.000 0.977 203 A N 3.918 126.505 122.820 -0.388 0.000 2.466 203 A HA 0.323 4.643 4.320 -0.000 0.000 0.238 203 A C -1.791 175.678 177.584 -0.190 0.000 1.074 203 A CA -1.027 50.611 52.037 -0.665 0.000 0.774 203 A CB -1.448 17.403 19.000 -0.249 0.000 1.015 203 A HN 0.475 nan 8.150 nan 0.000 0.498 204 P HA 0.420 nan 4.420 nan 0.000 0.269 204 P C 0.356 177.733 177.300 0.129 0.000 1.209 204 P CA 1.098 64.244 63.100 0.076 0.000 0.776 204 P CB 0.867 32.602 31.700 0.057 0.000 0.876 205 G N 2.644 111.536 108.800 0.153 0.000 2.357 205 G HA2 0.086 4.046 3.960 -0.000 0.000 0.289 205 G HA3 0.086 4.046 3.960 -0.000 0.000 0.289 205 G C -0.703 174.185 174.900 -0.020 0.000 1.302 205 G CA -0.009 45.143 45.100 0.087 0.000 0.936 205 G HN 0.509 nan 8.290 nan 0.000 0.513 206 D N -0.797 119.569 120.400 -0.057 0.000 2.395 206 D HA 0.316 4.956 4.640 -0.000 0.000 0.213 206 D C 0.528 176.758 176.300 -0.118 0.000 1.110 206 D CA 0.179 54.067 54.000 -0.187 0.000 0.835 206 D CB 0.670 41.399 40.800 -0.117 0.000 0.965 206 D HN 0.336 nan 8.370 nan 0.000 0.505 207 K N 0.344 120.794 120.400 0.083 0.000 2.513 207 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 207 K C -1.918 174.926 176.600 0.406 0.000 0.939 207 K CA -0.774 55.627 56.287 0.190 0.000 0.793 207 K CB 1.881 34.439 32.500 0.096 0.000 1.241 207 K HN 0.016 nan 8.250 nan 0.000 0.431 208 F N 3.327 123.430 119.950 0.255 0.000 2.405 208 F HA 0.266 4.793 4.527 -0.000 0.000 0.355 208 F C 0.060 175.882 175.800 0.036 0.000 1.121 208 F CA -1.186 56.881 58.000 0.111 0.000 1.112 208 F CB 0.843 39.847 39.000 0.006 0.000 1.126 208 F HN 0.332 nan 8.300 nan 0.000 0.481 209 D N 5.849 125.926 120.400 -0.538 0.000 2.456 209 D HA 0.126 4.766 4.640 -0.000 0.000 0.219 209 D C 0.761 176.549 176.300 -0.853 0.000 1.126 209 D CA 0.118 53.824 54.000 -0.490 0.000 0.890 209 D CB 0.977 41.635 40.800 -0.236 0.000 1.025 209 D HN 0.775 nan 8.370 nan 0.000 0.511 210 Q N 1.334 120.653 119.800 -0.802 0.000 2.030 210 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 210 Q C 1.830 177.572 176.000 -0.431 0.000 0.986 210 Q CA 1.544 56.984 55.803 -0.605 0.000 0.843 210 Q CB -0.073 28.563 28.738 -0.170 0.000 0.904 210 Q HN 0.423 nan 8.270 nan 0.000 0.420 211 S N 0.565 115.930 115.700 -0.558 0.000 2.365 211 S HA -0.239 4.230 4.470 -0.000 0.000 0.225 211 S C 1.921 176.325 174.600 -0.327 0.000 1.039 211 S CA 1.684 59.459 58.200 -0.710 0.000 1.033 211 S CB -0.136 62.701 63.200 -0.606 0.000 0.887 211 S HN 0.297 nan 8.310 nan 0.000 0.447 212 K N -1.094 119.147 120.400 -0.266 0.000 2.097 212 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 212 K C 2.081 178.540 176.600 -0.236 0.000 1.050 212 K CA 1.425 57.584 56.287 -0.213 0.000 0.938 212 K CB -0.405 32.011 32.500 -0.139 0.000 0.718 212 K HN 0.558 nan 8.250 nan 0.000 0.442 213 Y N 1.521 121.629 120.300 -0.319 0.000 2.133 213 Y HA -0.142 4.408 4.550 -0.000 0.000 0.287 213 Y C 1.724 177.463 175.900 -0.268 0.000 1.134 213 Y CA 1.521 59.497 58.100 -0.206 0.000 1.133 213 Y CB -0.231 38.178 38.460 -0.086 0.000 0.987 213 Y HN -0.024 nan 8.280 nan 0.000 0.502 214 L N -0.004 121.046 121.223 -0.288 0.000 2.362 214 L HA -0.218 4.122 4.340 -0.000 0.000 0.219 214 L C 2.566 179.032 176.870 -0.674 0.000 1.134 214 L CA 1.135 55.795 54.840 -0.300 0.000 0.807 214 L CB -0.510 41.666 42.059 0.196 0.000 0.927 214 L HN 0.362 nan 8.230 nan 0.000 0.447 215 M N 0.443 119.409 119.600 -1.056 0.000 2.435 215 M HA -0.235 4.244 4.480 -0.000 0.000 0.262 215 M C 2.243 178.075 176.300 -0.780 0.000 1.065 215 M CA 1.419 55.851 55.300 -1.447 0.000 1.076 215 M CB -0.042 31.987 32.600 -0.952 0.000 1.403 215 M HN 0.410 nan 8.290 nan 0.000 0.454 216 M N -1.845 117.314 119.600 -0.736 0.000 2.374 216 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 216 M C 0.630 176.597 176.300 -0.555 0.000 1.067 216 M CA 1.571 56.483 55.300 -0.647 0.000 1.103 216 M CB -0.941 31.180 32.600 -0.799 0.000 1.402 216 M HN 0.186 nan 8.290 nan 0.000 0.444 217 Y N 1.087 121.166 120.300 -0.369 0.000 2.502 217 Y HA 0.123 4.673 4.550 -0.000 0.000 0.295 217 Y C 1.986 177.829 175.900 -0.096 0.000 1.193 217 Y CA -0.161 57.805 58.100 -0.224 0.000 1.295 217 Y CB -0.738 37.656 38.460 -0.109 0.000 1.059 217 Y HN 0.488 nan 8.280 nan 0.000 0.514 218 N N 1.184 119.873 118.700 -0.018 0.000 2.060 218 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 218 N C 1.346 176.883 175.510 0.044 0.000 1.028 218 N CA 1.658 54.728 53.050 0.034 0.000 0.861 218 N CB -0.086 38.346 38.487 -0.092 0.000 1.029 218 N HN 0.466 nan 8.380 nan 0.000 0.428 219 D N -0.149 120.242 120.400 -0.015 0.000 2.384 219 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 219 D C 0.311 176.614 176.300 0.003 0.000 0.976 219 D CA 0.525 54.513 54.000 -0.020 0.000 0.915 219 D CB -0.774 39.980 40.800 -0.077 0.000 0.896 219 D HN 0.258 nan 8.370 nan 0.000 0.523 220 N N -0.621 118.092 118.700 0.023 0.000 2.725 220 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 220 N C -0.832 174.666 175.510 -0.020 0.000 1.103 220 N CA 0.556 53.611 53.050 0.008 0.000 0.707 220 N CB -0.752 37.748 38.487 0.022 0.000 1.043 220 N HN 0.079 nan 8.380 nan 0.000 0.553 221 K N 0.977 121.343 120.400 -0.056 0.000 2.491 221 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 221 K C 0.085 176.634 176.600 -0.084 0.000 1.026 221 K CA 0.854 57.060 56.287 -0.134 0.000 1.070 221 K CB -0.248 32.070 32.500 -0.302 0.000 0.887 221 K HN 0.423 nan 8.250 nan 0.000 0.481 222 T N -0.093 114.427 114.554 -0.056 0.000 2.912 222 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 222 T C 0.032 174.744 174.700 0.020 0.000 1.030 222 T CA -0.903 61.188 62.100 -0.014 0.000 1.020 222 T CB 1.635 70.505 68.868 0.003 0.000 1.056 222 T HN 0.273 nan 8.240 nan 0.000 0.480 223 V N -1.387 118.557 119.914 0.050 0.000 3.159 223 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 223 V C -1.129 175.008 176.094 0.072 0.000 1.190 223 V CA -1.285 61.072 62.300 0.094 0.000 1.037 223 V CB 1.781 33.709 31.823 0.175 0.000 1.060 223 V HN 0.993 nan 8.190 nan 0.000 0.437 224 D N 1.603 122.048 120.400 0.074 0.000 2.336 224 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 224 D C 1.448 177.791 176.300 0.073 0.000 1.213 224 D CA 0.656 54.693 54.000 0.061 0.000 0.870 224 D CB 1.633 42.465 40.800 0.053 0.000 1.076 224 D HN 0.867 nan 8.370 nan 0.000 0.483 225 S N 3.868 119.615 115.700 0.078 0.000 2.399 225 S HA -0.284 4.186 4.470 -0.000 0.000 0.231 225 S C 1.632 176.263 174.600 0.052 0.000 1.022 225 S CA 1.064 59.309 58.200 0.075 0.000 0.983 225 S CB -0.404 62.857 63.200 0.102 0.000 0.803 225 S HN 0.702 nan 8.310 nan 0.000 0.480 226 K N 1.466 121.908 120.400 0.070 0.000 2.366 226 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 226 K C 1.775 178.385 176.600 0.016 0.000 1.044 226 K CA 1.265 57.574 56.287 0.036 0.000 0.973 226 K CB -0.232 32.307 32.500 0.065 0.000 0.767 226 K HN 0.550 nan 8.250 nan 0.000 0.475 227 S N -0.306 115.410 115.700 0.027 0.000 2.687 227 S HA 0.139 4.609 4.470 -0.000 0.000 0.247 227 S C 0.393 175.005 174.600 0.020 0.000 1.050 227 S CA -0.627 57.584 58.200 0.018 0.000 1.063 227 S CB 0.356 63.571 63.200 0.025 0.000 1.039 227 S HN 0.087 nan 8.310 nan 0.000 0.580 228 V N 2.422 122.358 119.914 0.037 0.000 2.775 228 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 228 V C -0.695 175.398 176.094 -0.002 0.000 1.062 228 V CA -0.062 62.269 62.300 0.052 0.000 1.063 228 V CB 1.235 33.136 31.823 0.130 0.000 0.994 228 V HN 0.438 nan 8.190 nan 0.000 0.483 229 K N 5.976 126.355 120.400 -0.034 0.000 2.375 229 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 229 K C -1.361 175.114 176.600 -0.210 0.000 0.942 229 K CA -0.600 55.621 56.287 -0.110 0.000 0.806 229 K CB 2.367 34.815 32.500 -0.087 0.000 1.227 229 K HN 0.542 nan 8.250 nan 0.000 0.430 230 I N 1.590 121.978 120.570 -0.302 0.000 2.509 230 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 230 I C -0.684 175.241 176.117 -0.320 0.000 1.020 230 I CA -0.693 60.322 61.300 -0.475 0.000 1.088 230 I CB 2.138 39.775 38.000 -0.606 0.000 1.267 230 I HN 0.492 nan 8.210 nan 0.000 0.430 231 E N 4.618 124.657 120.200 -0.268 0.000 2.246 231 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 231 E C -1.453 175.065 176.600 -0.136 0.000 0.880 231 E CA -0.662 55.672 56.400 -0.111 0.000 0.762 231 E CB 3.152 32.881 29.700 0.048 0.000 1.180 231 E HN 0.210 nan 8.360 nan 0.000 0.416 232 V N 3.560 123.369 119.914 -0.175 0.000 2.347 232 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 232 V C -0.977 174.916 176.094 -0.335 0.000 1.021 232 V CA -0.720 61.459 62.300 -0.202 0.000 0.847 232 V CB 0.753 32.489 31.823 -0.145 0.000 0.990 232 V HN 0.649 nan 8.190 nan 0.000 0.444 233 H N 5.236 123.982 119.070 -0.539 0.000 2.581 233 H HA 0.666 5.222 4.556 -0.000 0.000 0.308 233 H C -0.391 174.686 175.328 -0.417 0.000 1.040 233 H CA -0.222 55.498 56.048 -0.547 0.000 1.231 233 H CB 0.875 30.044 29.762 -0.989 0.000 1.396 233 H HN 0.499 nan 8.280 nan 0.000 0.467 234 L N 2.167 123.271 121.223 -0.198 0.000 2.303 234 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 234 L C 0.081 176.946 176.870 -0.008 0.000 1.011 234 L CA -0.963 53.760 54.840 -0.195 0.000 0.818 234 L CB 2.110 43.814 42.059 -0.591 0.000 1.326 234 L HN 0.620 nan 8.230 nan 0.000 0.435 235 T N -2.823 111.800 114.554 0.115 0.000 2.933 235 T HA 0.547 4.897 4.350 -0.000 0.000 0.305 235 T C -0.389 174.465 174.700 0.256 0.000 1.092 235 T CA -0.764 61.437 62.100 0.169 0.000 1.008 235 T CB 1.751 70.690 68.868 0.118 0.000 1.102 235 T HN 0.682 nan 8.240 nan 0.000 0.469 236 T N -0.365 114.300 114.554 0.185 0.000 2.918 236 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 236 T C 1.210 175.953 174.700 0.071 0.000 1.001 236 T CA -0.932 61.227 62.100 0.098 0.000 1.041 236 T CB 1.791 70.677 68.868 0.030 0.000 1.028 236 T HN 0.797 nan 8.240 nan 0.000 0.511 237 K N 1.000 121.426 120.400 0.043 0.000 2.063 237 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 237 K C 1.808 178.429 176.600 0.035 0.000 1.048 237 K CA 2.258 58.571 56.287 0.043 0.000 0.928 237 K CB -0.218 32.302 32.500 0.032 0.000 0.713 237 K HN 0.825 nan 8.250 nan 0.000 0.442 238 N N -1.433 117.281 118.700 0.023 0.000 2.240 238 N HA 0.115 4.855 4.740 -0.000 0.000 0.187 238 N C 0.703 176.227 175.510 0.024 0.000 1.042 238 N CA 0.815 53.877 53.050 0.020 0.000 0.861 238 N CB 0.011 38.504 38.487 0.010 0.000 1.026 238 N HN 0.229 nan 8.380 nan 0.000 0.441 239 G N 0.000 108.814 108.800 0.024 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.118 45.100 0.030 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925