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 1jws_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDGMFNWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKXX 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 0.000 176.607 176.600 0.011 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 S N -0.390 115.328 115.700 0.030 0.000 2.645 2 S HA 0.510 4.979 4.470 -0.001 0.000 0.266 2 S C 0.479 175.115 174.600 0.060 0.000 1.258 2 S CA 0.019 58.251 58.200 0.055 0.000 0.990 2 S CB 1.171 64.423 63.200 0.086 0.000 0.967 2 S HN 0.965 nan 8.310 nan 0.000 0.556 3 Q N 0.847 120.701 119.800 0.090 0.000 2.288 3 Q HA 0.317 4.656 4.340 -0.001 0.000 0.258 3 Q C -2.537 173.573 176.000 0.183 0.000 0.957 3 Q CA -1.926 53.939 55.803 0.103 0.000 0.919 3 Q CB 0.124 28.890 28.738 0.048 0.000 1.185 3 Q HN 0.391 nan 8.270 nan 0.000 0.408 4 P HA -0.026 nan 4.420 nan 0.000 0.265 4 P C -1.023 176.359 177.300 0.137 0.000 1.193 4 P CA 0.053 63.221 63.100 0.113 0.000 0.765 4 P CB 0.467 32.210 31.700 0.072 0.000 0.823 5 D N 3.898 124.255 120.400 -0.073 0.000 2.419 5 D HA 0.039 4.679 4.640 -0.001 0.000 0.236 5 D C -1.826 174.133 176.300 -0.569 0.000 1.165 5 D CA -0.568 53.186 54.000 -0.410 0.000 0.882 5 D CB -0.338 40.236 40.800 -0.376 0.000 1.201 5 D HN 0.306 nan 8.370 nan 0.000 0.443 6 P HA 0.178 nan 4.420 nan 0.000 0.281 6 P C -0.550 176.413 177.300 -0.562 0.000 1.249 6 P CA -0.565 61.946 63.100 -0.981 0.000 0.810 6 P CB 0.953 31.554 31.700 -1.832 0.000 1.008 7 M N 2.136 121.544 119.600 -0.320 0.000 2.613 7 M HA 0.292 4.771 4.480 -0.001 0.000 0.301 7 M C -1.569 174.641 176.300 -0.149 0.000 1.205 7 M CA -2.655 52.533 55.300 -0.187 0.000 0.950 7 M CB 0.506 33.044 32.600 -0.104 0.000 1.585 7 M HN 0.116 nan 8.290 nan 0.000 0.490 8 P HA -0.146 nan 4.420 nan 0.000 0.216 8 P C 0.291 177.588 177.300 -0.005 0.000 1.153 8 P CA 1.499 64.580 63.100 -0.031 0.000 0.858 8 P CB 0.187 31.882 31.700 -0.007 0.000 0.789 9 D N -1.090 119.308 120.400 -0.004 0.000 2.263 9 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 9 D C 1.143 177.468 176.300 0.042 0.000 0.971 9 D CA 1.006 55.020 54.000 0.024 0.000 0.867 9 D CB -0.653 40.158 40.800 0.018 0.000 0.929 9 D HN 0.214 nan 8.370 nan 0.000 0.492 10 D N -0.344 120.061 120.400 0.009 0.000 2.355 10 D HA 0.051 4.691 4.640 -0.001 0.000 0.218 10 D C 0.307 176.647 176.300 0.067 0.000 1.004 10 D CA 0.231 54.256 54.000 0.042 0.000 0.880 10 D CB 0.321 41.115 40.800 -0.011 0.000 0.911 10 D HN 0.246 nan 8.370 nan 0.000 0.528 11 L N 0.549 121.799 121.223 0.045 0.000 2.317 11 L HA 0.304 4.643 4.340 -0.001 0.000 0.281 11 L C 0.457 177.452 176.870 0.208 0.000 1.024 11 L CA -0.728 54.163 54.840 0.086 0.000 0.810 11 L CB 1.637 43.727 42.059 0.052 0.000 1.240 11 L HN -0.069 nan 8.230 nan 0.000 0.427 12 H N 1.815 120.972 119.070 0.144 0.000 2.871 12 H HA 0.102 4.657 4.556 -0.002 0.000 0.355 12 H C -0.625 174.771 175.328 0.113 0.000 1.092 12 H CA -0.338 55.785 56.048 0.124 0.000 1.420 12 H CB 0.896 30.735 29.762 0.127 0.000 1.400 12 H HN 0.293 nan 8.280 nan 0.000 0.604 13 K N 0.798 121.330 120.400 0.221 0.000 2.274 13 K HA 0.059 4.378 4.320 -0.001 0.000 0.262 13 K C 0.777 177.472 176.600 0.159 0.000 0.961 13 K CA -0.382 56.002 56.287 0.161 0.000 0.833 13 K CB 1.697 34.270 32.500 0.121 0.000 1.102 13 K HN 0.587 nan 8.250 nan 0.000 0.436 14 S N 1.097 116.891 115.700 0.157 0.000 2.419 14 S HA -0.180 4.289 4.470 -0.001 0.000 0.233 14 S C 1.693 176.395 174.600 0.169 0.000 1.016 14 S CA 1.730 60.035 58.200 0.173 0.000 0.974 14 S CB -0.278 63.021 63.200 0.164 0.000 0.786 14 S HN 0.579 nan 8.310 nan 0.000 0.492 15 S N 1.150 116.922 115.700 0.119 0.000 2.481 15 S HA 0.049 4.518 4.470 -0.001 0.000 0.231 15 S C 1.349 175.995 174.600 0.077 0.000 0.996 15 S CA 0.612 58.862 58.200 0.083 0.000 0.942 15 S CB -0.565 62.671 63.200 0.060 0.000 0.768 15 S HN 0.747 nan 8.310 nan 0.000 0.520 16 E N 0.061 120.323 120.200 0.104 0.000 2.465 16 E HA 0.202 4.551 4.350 -0.001 0.000 0.191 16 E C -0.748 175.932 176.600 0.133 0.000 1.053 16 E CA -0.262 56.192 56.400 0.089 0.000 0.869 16 E CB 0.112 29.860 29.700 0.080 0.000 0.977 16 E HN 0.608 nan 8.360 nan 0.000 0.483 17 F N 1.037 120.981 119.950 -0.011 0.000 2.347 17 F HA 0.206 4.732 4.527 -0.001 0.000 0.366 17 F C 0.734 176.518 175.800 -0.028 0.000 1.107 17 F CA -0.584 57.400 58.000 -0.026 0.000 1.058 17 F CB 1.152 40.125 39.000 -0.046 0.000 1.236 17 F HN -0.260 nan 8.300 nan 0.000 0.456 18 T N 3.332 117.558 114.554 -0.546 0.000 3.081 18 T HA 0.173 4.522 4.350 -0.001 0.000 0.255 18 T C 1.327 175.596 174.700 -0.717 0.000 1.113 18 T CA 0.559 62.369 62.100 -0.483 0.000 1.082 18 T CB -0.227 68.489 68.868 -0.253 0.000 0.939 18 T HN 0.664 nan 8.240 nan 0.000 0.506 19 G N 1.498 109.471 108.800 -1.379 0.000 2.525 19 G HA2 0.330 4.289 3.960 -0.001 0.000 0.276 19 G HA3 0.330 4.289 3.960 -0.001 0.000 0.276 19 G C -0.351 174.124 174.900 -0.708 0.000 1.388 19 G CA -0.489 44.033 45.100 -0.964 0.000 1.050 19 G HN 0.250 nan 8.290 nan 0.000 0.520 20 T N 0.983 115.389 114.554 -0.248 0.000 2.728 20 T HA 0.165 4.514 4.350 -0.001 0.000 0.296 20 T C 1.248 175.956 174.700 0.013 0.000 0.940 20 T CA -0.319 61.634 62.100 -0.246 0.000 1.013 20 T CB 1.363 70.001 68.868 -0.384 0.000 0.912 20 T HN 0.365 nan 8.240 nan 0.000 0.484 21 M N 3.539 123.144 119.600 0.009 0.000 2.374 21 M HA 0.107 4.586 4.480 -0.001 0.000 0.264 21 M C 2.190 178.423 176.300 -0.112 0.000 1.067 21 M CA 1.196 56.507 55.300 0.018 0.000 1.103 21 M CB -0.874 31.763 32.600 0.062 0.000 1.402 21 M HN 0.753 nan 8.290 nan 0.000 0.444 22 G N 0.118 108.827 108.800 -0.151 0.000 2.462 22 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.220 22 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.220 22 G C 1.470 176.400 174.900 0.050 0.000 1.121 22 G CA 0.959 46.053 45.100 -0.010 0.000 0.758 22 G HN 0.518 nan 8.290 nan 0.000 0.559 23 N N -0.140 118.575 118.700 0.025 0.000 2.289 23 N HA -0.083 4.656 4.740 -0.001 0.000 0.184 23 N C 2.034 177.650 175.510 0.177 0.000 1.016 23 N CA 1.261 54.410 53.050 0.165 0.000 0.872 23 N CB -0.124 38.527 38.487 0.274 0.000 0.973 23 N HN 0.355 nan 8.380 nan 0.000 0.433 24 M N 1.505 120.979 119.600 -0.211 0.000 2.191 24 M HA -0.016 4.463 4.480 -0.001 0.000 0.262 24 M C 1.978 178.129 176.300 -0.250 0.000 1.083 24 M CA 1.493 56.487 55.300 -0.509 0.000 1.154 24 M CB -0.332 31.566 32.600 -1.170 0.000 1.344 24 M HN -0.150 nan 8.290 nan 0.000 0.431 25 K N -1.128 119.140 120.400 -0.219 0.000 2.074 25 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 25 K C 2.135 178.844 176.600 0.181 0.000 1.048 25 K CA 2.006 58.348 56.287 0.092 0.000 0.926 25 K CB -0.695 31.918 32.500 0.188 0.000 0.713 25 K HN 0.469 nan 8.250 nan 0.000 0.444 26 Y N 1.705 122.029 120.300 0.040 0.000 2.139 26 Y HA -0.253 4.296 4.550 -0.001 0.000 0.282 26 Y C 1.621 177.416 175.900 -0.174 0.000 1.179 26 Y CA 1.870 59.950 58.100 -0.032 0.000 1.161 26 Y CB -0.318 38.119 38.460 -0.039 0.000 0.970 26 Y HN 0.062 nan 8.280 nan 0.000 0.511 27 L N -1.560 119.544 121.223 -0.198 0.000 2.362 27 L HA -0.188 4.152 4.340 -0.001 0.000 0.219 27 L C 1.097 177.811 176.870 -0.260 0.000 1.134 27 L CA 1.180 55.858 54.840 -0.270 0.000 0.807 27 L CB -0.453 41.563 42.059 -0.071 0.000 0.927 27 L HN 0.288 nan 8.230 nan 0.000 0.447 28 Y N -2.595 117.811 120.300 0.177 0.000 2.432 28 Y HA 0.159 4.708 4.550 -0.001 0.000 0.252 28 Y C 0.684 176.741 175.900 0.262 0.000 1.097 28 Y CA -0.994 57.275 58.100 0.282 0.000 1.250 28 Y CB 0.477 39.141 38.460 0.340 0.000 1.245 28 Y HN -0.070 nan 8.280 nan 0.000 0.522 29 D N 1.852 122.442 120.400 0.317 0.000 2.374 29 D HA 0.044 4.684 4.640 -0.001 0.000 0.240 29 D C -0.262 176.186 176.300 0.247 0.000 1.229 29 D CA 0.334 54.491 54.000 0.262 0.000 0.895 29 D CB -0.064 40.866 40.800 0.216 0.000 1.046 29 D HN 0.219 nan 8.370 nan 0.000 0.498 30 D N 2.858 123.432 120.400 0.290 0.000 2.704 30 D HA -0.311 4.328 4.640 -0.001 0.000 0.232 30 D C -1.307 175.166 176.300 0.289 0.000 1.183 30 D CA 1.015 55.204 54.000 0.316 0.000 0.647 30 D CB -1.301 39.635 40.800 0.227 0.000 1.013 30 D HN 0.574 nan 8.370 nan 0.000 0.415 31 H N 0.982 120.174 119.070 0.204 0.000 3.013 31 H HA 0.554 5.109 4.556 -0.001 0.000 0.326 31 H C -1.180 174.214 175.328 0.110 0.000 0.973 31 H CA -0.549 55.503 56.048 0.007 0.000 1.369 31 H CB 0.395 30.047 29.762 -0.183 0.000 1.598 31 H HN 0.196 nan 8.280 nan 0.000 0.518 32 Y N 1.392 121.433 120.300 -0.432 0.000 2.687 32 Y HA 0.486 5.035 4.550 -0.001 0.000 0.338 32 Y C -2.335 173.308 175.900 -0.429 0.000 1.189 32 Y CA -1.349 56.466 58.100 -0.474 0.000 1.097 32 Y CB 0.217 38.417 38.460 -0.433 0.000 1.342 32 Y HN 0.265 nan 8.280 nan 0.000 0.461 33 V N 2.600 122.292 119.914 -0.369 0.000 2.370 33 V HA 0.672 4.792 4.120 -0.001 0.000 0.279 33 V C -0.488 175.448 176.094 -0.263 0.000 1.029 33 V CA -0.208 61.924 62.300 -0.279 0.000 0.870 33 V CB 1.257 32.916 31.823 -0.274 0.000 0.984 33 V HN 0.776 nan 8.190 nan 0.000 0.451 34 S N 3.855 119.486 115.700 -0.115 0.000 2.672 34 S HA 0.865 5.334 4.470 -0.001 0.000 0.291 34 S C -0.645 173.982 174.600 0.045 0.000 1.145 34 S CA 0.009 58.206 58.200 -0.005 0.000 1.013 34 S CB 1.329 64.642 63.200 0.189 0.000 1.017 34 S HN 1.150 nan 8.310 nan 0.000 0.487 35 A N 3.371 126.218 122.820 0.044 0.000 2.475 35 A HA 0.864 5.183 4.320 -0.001 0.000 0.301 35 A C -0.628 177.010 177.584 0.090 0.000 1.059 35 A CA -0.672 51.397 52.037 0.053 0.000 0.710 35 A CB 1.897 20.904 19.000 0.012 0.000 1.288 35 A HN 0.628 nan 8.150 nan 0.000 0.408 36 T N 1.177 115.797 114.554 0.111 0.000 2.841 36 T HA 0.555 4.904 4.350 -0.001 0.000 0.283 36 T C -0.389 174.402 174.700 0.152 0.000 1.000 36 T CA -0.483 61.721 62.100 0.173 0.000 0.977 36 T CB 1.133 70.104 68.868 0.173 0.000 0.979 36 T HN 0.864 nan 8.240 nan 0.000 0.446 37 K N 1.714 122.250 120.400 0.226 0.000 4.868 37 K HA -0.103 4.216 4.320 -0.001 0.000 0.314 37 K C -0.522 176.103 176.600 0.042 0.000 0.932 37 K CA 0.113 56.400 56.287 0.000 0.000 0.998 37 K CB -1.463 30.885 32.500 -0.253 0.000 1.704 37 K HN 0.548 nan 8.250 nan 0.000 0.426 38 V N -1.310 118.672 119.914 0.114 0.000 3.181 38 V HA 0.776 4.895 4.120 -0.001 0.000 0.308 38 V C -0.747 175.495 176.094 0.247 0.000 1.214 38 V CA -0.990 61.410 62.300 0.165 0.000 1.053 38 V CB 2.119 34.074 31.823 0.221 0.000 1.069 38 V HN 0.386 nan 8.190 nan 0.000 0.441 39 K N 1.082 121.606 120.400 0.206 0.000 2.469 39 K HA 0.632 4.952 4.320 -0.001 0.000 0.254 39 K C -0.011 176.462 176.600 -0.212 0.000 0.939 39 K CA -0.073 56.279 56.287 0.108 0.000 0.812 39 K CB 2.348 34.864 32.500 0.027 0.000 1.301 39 K HN 1.285 nan 8.250 nan 0.000 0.433 40 S N 0.975 116.347 115.700 -0.546 0.000 2.566 40 S HA 0.043 4.512 4.470 -0.001 0.000 0.280 40 S C 0.858 175.203 174.600 -0.425 0.000 1.343 40 S CA 0.024 57.669 58.200 -0.926 0.000 1.036 40 S CB 0.925 63.725 63.200 -0.667 0.000 0.866 40 S HN 0.592 nan 8.310 nan 0.000 0.526 41 V N -2.491 117.200 119.914 -0.372 0.000 3.451 41 V HA 0.493 4.613 4.120 -0.001 0.000 0.288 41 V C -0.123 175.869 176.094 -0.169 0.000 1.502 41 V CA 0.353 62.533 62.300 -0.200 0.000 1.026 41 V CB -0.402 31.339 31.823 -0.137 0.000 0.840 41 V HN 0.909 nan 8.190 nan 0.000 0.437 42 D N -1.323 118.949 120.400 -0.214 0.000 2.769 42 D HA 0.616 5.255 4.640 -0.001 0.000 0.309 42 D C -0.649 175.525 176.300 -0.210 0.000 1.315 42 D CA 0.637 54.533 54.000 -0.172 0.000 0.780 42 D CB 1.436 42.159 40.800 -0.129 0.000 1.312 42 D HN 0.436 nan 8.370 nan 0.000 0.437 43 G N -0.255 108.429 108.800 -0.193 0.000 2.718 43 G HA2 0.466 4.426 3.960 -0.001 0.000 0.295 43 G HA3 0.466 4.426 3.960 -0.001 0.000 0.295 43 G C -0.115 174.633 174.900 -0.253 0.000 1.421 43 G CA -0.239 44.725 45.100 -0.227 0.000 0.902 43 G HN 0.392 nan 8.290 nan 0.000 0.501 44 M N 0.907 120.315 119.600 -0.319 0.000 2.508 44 M HA 0.571 5.051 4.480 -0.001 0.000 0.238 44 M C -0.151 175.728 176.300 -0.701 0.000 1.210 44 M CA 0.676 55.719 55.300 -0.429 0.000 1.231 44 M CB -0.056 32.357 32.600 -0.313 0.000 1.201 44 M HN 0.361 nan 8.290 nan 0.000 0.491 45 F N 0.689 120.332 119.950 -0.511 0.000 2.450 45 F HA 0.250 4.777 4.527 -0.001 0.000 0.328 45 F C 1.211 176.585 175.800 -0.711 0.000 1.068 45 F CA -0.542 56.972 58.000 -0.810 0.000 1.007 45 F CB 0.585 38.555 39.000 -1.717 0.000 1.251 45 F HN 0.390 nan 8.300 nan 0.000 0.492 46 N N -0.554 117.976 118.700 -0.284 0.000 2.609 46 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 46 N C 0.500 176.031 175.510 0.035 0.000 1.157 46 N CA 0.639 53.640 53.050 -0.081 0.000 0.918 46 N CB -0.458 38.062 38.487 0.055 0.000 0.978 46 N HN 0.731 nan 8.380 nan 0.000 0.448 47 W N -0.075 121.304 121.300 0.132 0.000 3.132 47 W HA 0.436 5.096 4.660 0.000 0.000 0.364 47 W C -1.042 175.535 176.519 0.095 0.000 1.129 47 W CA -0.907 56.498 57.345 0.100 0.000 1.815 47 W CB -0.417 29.095 29.460 0.087 0.000 1.099 47 W HN -0.004 nan 8.180 nan 0.000 0.605 48 D N 0.559 120.891 120.400 -0.113 0.000 2.477 48 D HA 0.649 5.288 4.640 -0.001 0.000 0.234 48 D C -1.046 175.203 176.300 -0.084 0.000 1.048 48 D CA -0.681 53.288 54.000 -0.052 0.000 0.959 48 D CB 1.659 42.377 40.800 -0.136 0.000 1.408 48 D HN 0.030 nan 8.370 nan 0.000 0.496 49 L N 0.337 121.525 121.223 -0.057 0.000 2.431 49 L HA 0.500 4.840 4.340 -0.001 0.000 0.266 49 L C -1.095 175.692 176.870 -0.138 0.000 0.978 49 L CA -1.144 53.639 54.840 -0.095 0.000 0.822 49 L CB 1.824 43.904 42.059 0.036 0.000 1.310 49 L HN 0.404 nan 8.230 nan 0.000 0.409 50 I N 2.323 122.715 120.570 -0.297 0.000 2.392 50 I HA 0.441 4.610 4.170 -0.001 0.000 0.295 50 I C -0.660 175.266 176.117 -0.318 0.000 0.985 50 I CA -0.053 61.064 61.300 -0.305 0.000 1.221 50 I CB 1.229 39.013 38.000 -0.361 0.000 1.366 50 I HN 0.248 nan 8.210 nan 0.000 0.467 51 Y N 3.418 123.631 120.300 -0.145 0.000 2.602 51 Y HA 0.472 5.021 4.550 -0.001 0.000 0.342 51 Y C 0.135 176.022 175.900 -0.021 0.000 1.029 51 Y CA -1.036 57.024 58.100 -0.066 0.000 1.080 51 Y CB 1.375 39.803 38.460 -0.053 0.000 1.284 51 Y HN 0.380 nan 8.280 nan 0.000 0.485 52 N N 2.701 121.501 118.700 0.167 0.000 2.801 52 N HA 0.386 5.125 4.740 -0.001 0.000 0.235 52 N C -1.315 174.278 175.510 0.138 0.000 1.069 52 N CA 0.101 53.224 53.050 0.122 0.000 0.946 52 N CB 0.348 38.878 38.487 0.072 0.000 1.212 52 N HN 0.490 nan 8.380 nan 0.000 0.509 53 I N 0.408 121.076 120.570 0.163 0.000 2.545 53 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 53 I C 0.049 176.260 176.117 0.156 0.000 1.040 53 I CA -0.629 60.761 61.300 0.149 0.000 1.068 53 I CB 1.975 40.066 38.000 0.152 0.000 1.251 53 I HN 0.033 nan 8.210 nan 0.000 0.424 54 S N 2.713 118.431 115.700 0.030 0.000 2.509 54 S HA 0.173 4.643 4.470 -0.001 0.000 0.297 54 S C -0.297 174.107 174.600 -0.326 0.000 1.118 54 S CA -0.499 57.623 58.200 -0.131 0.000 1.074 54 S CB 1.474 64.620 63.200 -0.090 0.000 1.038 54 S HN 0.614 nan 8.310 nan 0.000 0.498 55 D N 2.631 122.588 120.400 -0.739 0.000 2.600 55 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 55 D C 1.299 177.404 176.300 -0.324 0.000 1.119 55 D CA -0.204 53.341 54.000 -0.759 0.000 1.051 55 D CB 0.041 40.205 40.800 -1.061 0.000 1.106 55 D HN 0.370 nan 8.370 nan 0.000 0.491 56 K N 2.604 122.884 120.400 -0.200 0.000 2.077 56 K HA -0.260 4.059 4.320 -0.001 0.000 0.213 56 K C 1.456 177.999 176.600 -0.096 0.000 1.051 56 K CA 1.099 57.319 56.287 -0.113 0.000 0.929 56 K CB -0.411 32.050 32.500 -0.066 0.000 0.715 56 K HN 0.350 nan 8.250 nan 0.000 0.451 57 K N 0.548 120.886 120.400 -0.103 0.000 1.980 57 K HA -0.107 4.212 4.320 -0.001 0.000 0.229 57 K C 1.857 178.423 176.600 -0.056 0.000 1.026 57 K CA 1.447 57.693 56.287 -0.067 0.000 1.055 57 K CB -0.183 32.276 32.500 -0.068 0.000 0.741 57 K HN 0.042 nan 8.250 nan 0.000 0.448 58 L N 0.907 122.095 121.223 -0.058 0.000 2.667 58 L HA 0.116 4.455 4.340 -0.001 0.000 0.232 58 L C -0.288 176.541 176.870 -0.069 0.000 1.138 58 L CA 0.482 55.298 54.840 -0.041 0.000 0.921 58 L CB -0.557 41.498 42.059 -0.006 0.000 1.180 58 L HN 0.377 nan 8.230 nan 0.000 0.487 59 K N 0.978 121.300 120.400 -0.129 0.000 3.419 59 K HA -0.240 4.080 4.320 -0.001 0.000 0.272 59 K C 0.342 176.872 176.600 -0.118 0.000 0.973 59 K CA 0.393 56.589 56.287 -0.151 0.000 0.749 59 K CB -2.144 30.303 32.500 -0.088 0.000 1.403 59 K HN 0.511 nan 8.250 nan 0.000 0.456 60 N N -0.343 118.272 118.700 -0.140 0.000 2.236 60 N HA 0.039 4.778 4.740 -0.001 0.000 0.196 60 N C -0.376 175.249 175.510 0.191 0.000 1.114 60 N CA -0.027 53.042 53.050 0.032 0.000 0.859 60 N CB 0.363 38.928 38.487 0.131 0.000 0.982 60 N HN 0.507 nan 8.380 nan 0.000 0.493 61 Y N -2.134 118.216 120.300 0.082 0.000 2.765 61 Y HA 0.234 4.784 4.550 -0.001 0.000 0.350 61 Y C -1.739 174.194 175.900 0.055 0.000 1.196 61 Y CA -1.394 56.759 58.100 0.088 0.000 1.119 61 Y CB 0.332 38.871 38.460 0.132 0.000 1.368 61 Y HN -0.146 nan 8.280 nan 0.000 0.463 62 D N -1.039 119.526 120.400 0.276 0.000 2.523 62 D HA 0.203 4.842 4.640 -0.001 0.000 0.269 62 D C -0.819 175.625 176.300 0.240 0.000 1.374 62 D CA -0.206 53.900 54.000 0.177 0.000 0.820 62 D CB 0.522 41.360 40.800 0.062 0.000 1.211 62 D HN 0.333 nan 8.370 nan 0.000 0.502 63 K N 0.839 121.426 120.400 0.312 0.000 2.426 63 K HA 0.607 4.926 4.320 -0.001 0.000 0.254 63 K C -1.196 175.532 176.600 0.213 0.000 0.936 63 K CA -0.761 55.680 56.287 0.257 0.000 0.801 63 K CB 3.164 35.859 32.500 0.326 0.000 1.139 63 K HN -0.088 nan 8.250 nan 0.000 0.424 64 V N 2.759 122.707 119.914 0.057 0.000 2.540 64 V HA 0.389 4.508 4.120 -0.001 0.000 0.302 64 V C -0.267 175.671 176.094 -0.261 0.000 1.035 64 V CA -0.909 61.317 62.300 -0.123 0.000 0.873 64 V CB 2.109 33.847 31.823 -0.142 0.000 0.992 64 V HN 0.569 nan 8.190 nan 0.000 0.428 65 K N 2.462 122.589 120.400 -0.455 0.000 2.274 65 K HA 0.613 4.932 4.320 -0.001 0.000 0.262 65 K C -0.847 175.561 176.600 -0.319 0.000 0.961 65 K CA -0.226 55.726 56.287 -0.559 0.000 0.833 65 K CB 1.775 33.645 32.500 -1.052 0.000 1.102 65 K HN 0.734 nan 8.250 nan 0.000 0.436 66 T N 2.974 117.418 114.554 -0.183 0.000 2.807 66 T HA 0.288 4.638 4.350 -0.001 0.000 0.279 66 T C -1.108 173.567 174.700 -0.042 0.000 0.993 66 T CA -0.559 61.463 62.100 -0.130 0.000 0.970 66 T CB 0.996 69.817 68.868 -0.078 0.000 0.950 66 T HN 0.641 nan 8.240 nan 0.000 0.441 67 E N 3.431 123.620 120.200 -0.020 0.000 2.191 67 E HA 0.565 4.914 4.350 -0.001 0.000 0.278 67 E C -0.628 176.183 176.600 0.353 0.000 0.972 67 E CA -0.583 55.966 56.400 0.248 0.000 0.804 67 E CB 1.507 31.422 29.700 0.360 0.000 1.110 67 E HN 0.512 nan 8.360 nan 0.000 0.394 68 L N 2.755 124.201 121.223 0.372 0.000 2.313 68 L HA 0.274 4.613 4.340 -0.001 0.000 0.268 68 L C 0.998 177.987 176.870 0.199 0.000 1.010 68 L CA -0.711 54.278 54.840 0.248 0.000 0.814 68 L CB 0.758 42.936 42.059 0.199 0.000 1.304 68 L HN 0.524 nan 8.230 nan 0.000 0.441 69 L N 1.479 122.753 121.223 0.084 0.000 2.081 69 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 69 L C 0.459 177.303 176.870 -0.044 0.000 1.080 69 L CA 1.929 56.758 54.840 -0.018 0.000 0.754 69 L CB -0.515 41.527 42.059 -0.028 0.000 0.893 69 L HN 1.000 nan 8.230 nan 0.000 0.433 70 N N -4.159 114.579 118.700 0.064 0.000 3.277 70 N HA 0.097 4.837 4.740 -0.001 0.000 0.278 70 N C 0.268 175.907 175.510 0.215 0.000 1.544 70 N CA -0.275 52.829 53.050 0.091 0.000 0.869 70 N CB 0.124 38.632 38.487 0.035 0.000 1.584 70 N HN -0.034 nan 8.380 nan 0.000 0.564 71 E N -0.976 119.348 120.200 0.206 0.000 2.152 71 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 71 E C 0.076 176.759 176.600 0.140 0.000 0.983 71 E CA 1.030 57.553 56.400 0.205 0.000 0.818 71 E CB -0.028 29.779 29.700 0.179 0.000 0.758 71 E HN 0.488 nan 8.360 nan 0.000 0.467 72 D N 0.658 121.122 120.400 0.106 0.000 2.117 72 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 72 D C 2.002 178.365 176.300 0.104 0.000 0.982 72 D CA 0.545 54.593 54.000 0.080 0.000 0.828 72 D CB -0.167 40.664 40.800 0.053 0.000 0.967 72 D HN 0.172 nan 8.370 nan 0.000 0.464 73 L N 1.140 122.442 121.223 0.132 0.000 2.079 73 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 73 L C 2.160 179.183 176.870 0.255 0.000 1.081 73 L CA 1.552 56.506 54.840 0.190 0.000 0.752 73 L CB -0.769 41.388 42.059 0.164 0.000 0.896 73 L HN -0.054 nan 8.230 nan 0.000 0.433 74 A N -0.747 122.199 122.820 0.210 0.000 1.873 74 A HA -0.225 4.094 4.320 -0.001 0.000 0.215 74 A C 2.329 180.014 177.584 0.168 0.000 1.186 74 A CA 1.868 54.025 52.037 0.199 0.000 0.616 74 A CB -0.482 18.622 19.000 0.173 0.000 0.823 74 A HN 0.463 nan 8.150 nan 0.000 0.442 75 K N -0.237 120.234 120.400 0.118 0.000 2.063 75 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 75 K C 2.209 178.836 176.600 0.046 0.000 1.048 75 K CA 1.584 57.913 56.287 0.069 0.000 0.928 75 K CB -0.179 32.349 32.500 0.046 0.000 0.713 75 K HN 0.505 nan 8.250 nan 0.000 0.442 76 K N 0.419 120.839 120.400 0.033 0.000 2.044 76 K HA -0.206 4.113 4.320 -0.001 0.000 0.210 76 K C 1.353 177.829 176.600 -0.207 0.000 1.049 76 K CA 1.769 57.979 56.287 -0.128 0.000 0.927 76 K CB -0.055 32.298 32.500 -0.245 0.000 0.713 76 K HN 0.211 nan 8.250 nan 0.000 0.443 77 Y N 0.205 120.536 120.300 0.051 0.000 2.458 77 Y HA 0.141 4.690 4.550 -0.002 0.000 0.256 77 Y C 1.895 177.832 175.900 0.062 0.000 1.159 77 Y CA 0.031 58.173 58.100 0.069 0.000 1.261 77 Y CB 0.182 38.702 38.460 0.101 0.000 1.119 77 Y HN 0.029 nan 8.280 nan 0.000 0.524 78 K N 0.694 121.188 120.400 0.155 0.000 2.127 78 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 78 K C 0.345 176.956 176.600 0.018 0.000 1.047 78 K CA 2.191 58.513 56.287 0.059 0.000 0.927 78 K CB -0.031 32.483 32.500 0.023 0.000 0.716 78 K HN 0.274 nan 8.250 nan 0.000 0.450 79 D N -0.013 120.403 120.400 0.028 0.000 2.469 79 D HA 0.064 4.703 4.640 -0.001 0.000 0.213 79 D C -0.275 176.044 176.300 0.031 0.000 1.135 79 D CA 0.069 54.075 54.000 0.010 0.000 0.834 79 D CB 0.537 41.334 40.800 -0.006 0.000 1.009 79 D HN 0.260 nan 8.370 nan 0.000 0.507 80 E N 0.785 121.026 120.200 0.069 0.000 2.318 80 E HA 0.251 4.600 4.350 -0.001 0.000 0.265 80 E C -0.168 176.510 176.600 0.130 0.000 1.069 80 E CA -0.465 55.985 56.400 0.084 0.000 0.893 80 E CB 2.611 32.358 29.700 0.078 0.000 1.076 80 E HN -0.199 nan 8.360 nan 0.000 0.414 81 V N 3.386 123.365 119.914 0.108 0.000 2.389 81 V HA 0.116 4.235 4.120 -0.001 0.000 0.264 81 V C 0.504 176.707 176.094 0.182 0.000 1.049 81 V CA -0.202 62.164 62.300 0.111 0.000 0.932 81 V CB 0.472 32.314 31.823 0.032 0.000 1.011 81 V HN 0.431 nan 8.190 nan 0.000 0.475 82 V N 2.024 122.071 119.914 0.221 0.000 3.182 82 V HA 0.780 4.899 4.120 -0.001 0.000 0.311 82 V C -0.730 175.489 176.094 0.207 0.000 1.221 82 V CA -0.888 61.551 62.300 0.232 0.000 1.060 82 V CB 2.491 34.443 31.823 0.215 0.000 1.164 82 V HN 0.621 nan 8.190 nan 0.000 0.466 83 D N -0.309 120.177 120.400 0.144 0.000 2.433 83 D HA 0.743 5.382 4.640 -0.001 0.000 0.236 83 D C -1.314 174.980 176.300 -0.011 0.000 1.026 83 D CA -0.120 53.950 54.000 0.116 0.000 0.884 83 D CB 2.479 43.356 40.800 0.129 0.000 1.384 83 D HN 0.518 nan 8.370 nan 0.000 0.477 84 V N 1.759 121.658 119.914 -0.025 0.000 2.760 84 V HA 0.422 4.541 4.120 -0.001 0.000 0.309 84 V C -1.421 174.689 176.094 0.027 0.000 1.077 84 V CA -0.717 61.526 62.300 -0.095 0.000 0.910 84 V CB 2.140 33.794 31.823 -0.282 0.000 1.008 84 V HN 0.522 nan 8.190 nan 0.000 0.424 85 Y N 2.053 122.296 120.300 -0.095 0.000 2.441 85 Y HA 0.792 5.341 4.550 -0.001 0.000 0.334 85 Y C 0.077 175.928 175.900 -0.083 0.000 1.061 85 Y CA 0.279 58.350 58.100 -0.049 0.000 1.032 85 Y CB 2.402 40.833 38.460 -0.049 0.000 1.266 85 Y HN 0.922 nan 8.280 nan 0.000 0.441 86 G N 1.497 110.187 108.800 -0.182 0.000 2.338 86 G HA2 0.345 4.304 3.960 -0.001 0.000 0.295 86 G HA3 0.345 4.304 3.960 -0.001 0.000 0.295 86 G C -1.893 172.930 174.900 -0.129 0.000 1.461 86 G CA -0.745 44.306 45.100 -0.081 0.000 0.817 86 G HN 0.605 nan 8.290 nan 0.000 0.556 87 S N -0.640 115.042 115.700 -0.031 0.000 2.422 87 S HA 0.533 5.002 4.470 -0.001 0.000 0.298 87 S C 0.517 175.147 174.600 0.050 0.000 1.118 87 S CA -0.391 57.799 58.200 -0.018 0.000 1.083 87 S CB -0.357 62.850 63.200 0.011 0.000 0.971 87 S HN 0.907 nan 8.310 nan 0.000 0.478 88 N N 3.052 121.705 118.700 -0.079 0.000 2.482 88 N HA 0.671 5.410 4.740 -0.001 0.000 0.279 88 N C -0.801 174.824 175.510 0.192 0.000 1.182 88 N CA -0.809 52.200 53.050 -0.068 0.000 0.969 88 N CB 0.628 38.864 38.487 -0.418 0.000 1.201 88 N HN 0.629 nan 8.380 nan 0.000 0.523 89 Y N -3.562 116.638 120.300 -0.166 0.000 2.638 89 Y HA 0.507 5.057 4.550 -0.001 0.000 0.339 89 Y C -0.867 174.813 175.900 -0.367 0.000 1.084 89 Y CA -1.165 56.900 58.100 -0.058 0.000 1.068 89 Y CB 0.881 39.368 38.460 0.045 0.000 1.294 89 Y HN 0.575 nan 8.280 nan 0.000 0.480 90 Y N -0.186 120.171 120.300 0.094 0.000 2.701 90 Y HA 0.317 4.866 4.550 -0.001 0.000 0.275 90 Y C 0.456 176.335 175.900 -0.036 0.000 1.133 90 Y CA -0.233 57.828 58.100 -0.065 0.000 1.241 90 Y CB 0.303 38.763 38.460 0.001 0.000 1.389 90 Y HN 0.353 nan 8.280 nan 0.000 0.486 91 V N 3.159 123.219 119.914 0.243 0.000 2.509 91 V HA -0.114 4.005 4.120 -0.001 0.000 0.297 91 V C 0.299 176.451 176.094 0.095 0.000 1.014 91 V CA 0.792 63.172 62.300 0.133 0.000 1.127 91 V CB -0.734 31.159 31.823 0.116 0.000 0.925 91 V HN 0.672 nan 8.190 nan 0.000 0.480 92 N N 1.215 119.843 118.700 -0.120 0.000 2.747 92 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 92 N C 0.023 175.156 175.510 -0.628 0.000 1.107 92 N CA 0.603 53.404 53.050 -0.414 0.000 0.707 92 N CB -0.820 37.671 38.487 0.007 0.000 1.054 92 N HN 0.774 nan 8.380 nan 0.000 0.555 93 c N 1.767 119.954 118.600 -0.688 0.000 2.265 93 c HA 0.589 5.158 4.570 -0.001 0.000 0.332 93 c C -0.685 173.059 174.090 -0.577 0.000 1.248 93 c CA -0.379 55.626 56.329 -0.541 0.000 1.727 93 c CB -0.935 41.239 42.510 -0.561 0.000 2.348 93 c HN 0.270 nan 8.230 nan 0.000 0.519 94 Y N 6.248 126.604 120.300 0.093 0.000 2.457 94 Y HA 0.805 5.354 4.550 -0.001 0.000 0.343 94 Y C -0.100 175.914 175.900 0.190 0.000 0.994 94 Y CA -1.103 57.024 58.100 0.045 0.000 1.031 94 Y CB 1.249 39.767 38.460 0.096 0.000 1.246 94 Y HN 0.794 nan 8.280 nan 0.000 0.449 95 F N -1.650 118.377 119.950 0.129 0.000 2.843 95 F HA 0.409 4.936 4.527 -0.001 0.000 0.323 95 F C -0.118 175.671 175.800 -0.019 0.000 1.142 95 F CA -0.850 57.153 58.000 0.004 0.000 0.925 95 F CB 0.656 39.628 39.000 -0.047 0.000 1.277 95 F HN 0.276 nan 8.300 nan 0.000 0.446 96 S N 0.788 116.584 115.700 0.160 0.000 2.371 96 S HA 0.315 4.784 4.470 -0.001 0.000 0.219 96 S C 0.445 175.106 174.600 0.101 0.000 1.040 96 S CA 1.104 59.333 58.200 0.049 0.000 0.958 96 S CB -0.419 62.778 63.200 -0.006 0.000 0.860 96 S HN 2.049 nan 8.310 nan 0.000 0.487 97 S N 0.472 116.272 115.700 0.167 0.000 2.966 97 S HA -0.014 4.455 4.470 -0.001 0.000 0.857 97 S C -0.596 174.026 174.600 0.036 0.000 0.947 97 S CA 0.779 59.054 58.200 0.125 0.000 1.385 97 S CB -1.430 61.884 63.200 0.190 0.000 0.990 97 S HN 0.915 nan 8.310 nan 0.000 0.243 107 G N -0.579 108.270 108.800 0.082 0.000 2.476 107 G HA2 0.622 4.581 3.960 -0.001 0.000 0.286 107 G HA3 0.622 4.581 3.960 -0.001 0.000 0.286 107 G C 0.032 175.044 174.900 0.187 0.000 1.177 107 G CA -0.326 44.846 45.100 0.119 0.000 0.870 107 G HN 0.865 nan 8.290 nan 0.000 0.528 108 K N -1.204 119.273 120.400 0.130 0.000 2.306 108 K HA 0.835 5.154 4.320 -0.001 0.000 0.236 108 K C -1.099 175.538 176.600 0.061 0.000 1.013 108 K CA -0.837 55.523 56.287 0.120 0.000 0.857 108 K CB 2.300 34.681 32.500 -0.199 0.000 1.214 108 K HN 0.459 nan 8.250 nan 0.000 0.449 109 T N -0.268 114.237 114.554 -0.082 0.000 2.942 109 T HA 0.409 4.758 4.350 -0.001 0.000 0.327 109 T C -1.420 173.010 174.700 -0.451 0.000 1.360 109 T CA -0.536 61.252 62.100 -0.519 0.000 1.055 109 T CB 0.898 69.183 68.868 -0.972 0.000 1.261 109 T HN 0.749 nan 8.240 nan 0.000 0.485 110 c N 4.453 122.604 118.600 -0.747 0.000 2.486 110 c HA 0.995 5.564 4.570 -0.001 0.000 0.348 110 c C 0.062 173.796 174.090 -0.592 0.000 1.203 110 c CA -0.668 55.233 56.329 -0.712 0.000 1.911 110 c CB 0.791 42.705 42.510 -0.993 0.000 2.340 110 c HN 1.078 nan 8.230 nan 0.000 0.511 111 M N 0.371 119.775 119.600 -0.326 0.000 3.419 111 M HA 0.649 5.129 4.480 -0.001 0.000 0.287 111 M C -2.315 173.834 176.300 -0.253 0.000 1.333 111 M CA -0.668 54.568 55.300 -0.107 0.000 0.843 111 M CB 1.590 34.116 32.600 -0.123 0.000 1.686 111 M HN 0.592 nan 8.290 nan 0.000 0.491 112 Y N -0.173 120.201 120.300 0.123 0.000 2.545 112 Y HA 0.691 5.241 4.550 -0.001 0.000 0.348 112 Y C 0.995 176.927 175.900 0.053 0.000 1.002 112 Y CA 0.298 58.461 58.100 0.105 0.000 1.039 112 Y CB 2.097 40.628 38.460 0.119 0.000 1.271 112 Y HN 1.144 nan 8.280 nan 0.000 0.467 113 G N 1.350 110.263 108.800 0.188 0.000 2.661 113 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.327 113 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.327 113 G C 1.122 175.993 174.900 -0.048 0.000 1.320 113 G CA 0.777 45.904 45.100 0.046 0.000 0.997 113 G HN 2.080 nan 8.290 nan 0.000 0.543 114 G N -1.606 107.147 108.800 -0.078 0.000 2.168 114 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.257 114 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.257 114 G C 0.329 175.146 174.900 -0.139 0.000 0.997 114 G CA 0.896 45.942 45.100 -0.090 0.000 0.708 114 G HN 1.427 nan 8.290 nan 0.000 0.520 115 I N 1.693 122.125 120.570 -0.230 0.000 2.354 115 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 115 I C 0.477 176.407 176.117 -0.312 0.000 0.989 115 I CA -0.152 60.951 61.300 -0.329 0.000 1.188 115 I CB 1.876 39.546 38.000 -0.550 0.000 1.342 115 I HN 0.240 nan 8.210 nan 0.000 0.457 116 T N 2.249 116.733 114.554 -0.117 0.000 2.916 116 T HA 0.368 4.718 4.350 -0.001 0.000 0.298 116 T C -0.525 174.259 174.700 0.140 0.000 1.031 116 T CA -1.055 61.059 62.100 0.024 0.000 0.993 116 T CB 2.009 70.860 68.868 -0.028 0.000 1.045 116 T HN 0.523 nan 8.240 nan 0.000 0.454 117 K N 0.751 121.295 120.400 0.239 0.000 2.440 117 K HA -0.031 4.289 4.320 -0.001 0.000 0.270 117 K C 0.595 177.287 176.600 0.154 0.000 0.980 117 K CA -0.187 56.227 56.287 0.211 0.000 0.953 117 K CB 0.319 32.904 32.500 0.141 0.000 0.925 117 K HN 0.840 nan 8.250 nan 0.000 0.497 118 H N 1.825 120.954 119.070 0.099 0.000 2.476 118 H HA 0.043 4.598 4.556 -0.001 0.000 0.292 118 H C -0.362 175.040 175.328 0.123 0.000 1.019 118 H CA 0.392 56.518 56.048 0.130 0.000 1.330 118 H CB 0.374 30.218 29.762 0.137 0.000 1.451 118 H HN 0.651 nan 8.280 nan 0.000 0.535 119 E N 0.543 120.921 120.200 0.296 0.000 2.498 119 E HA 0.125 4.474 4.350 -0.001 0.000 0.252 119 E C 0.994 177.655 176.600 0.101 0.000 1.025 119 E CA 0.983 57.501 56.400 0.197 0.000 0.938 119 E CB -0.460 29.305 29.700 0.108 0.000 0.947 119 E HN 0.636 nan 8.360 nan 0.000 0.478 120 G N 4.430 113.287 108.800 0.096 0.000 2.186 120 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.266 120 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.266 120 G C 0.884 175.738 174.900 -0.077 0.000 0.982 120 G CA 0.694 45.805 45.100 0.018 0.000 0.670 120 G HN 0.606 nan 8.290 nan 0.000 0.533 121 N N 0.259 118.880 118.700 -0.132 0.000 2.322 121 N HA 0.158 4.898 4.740 -0.001 0.000 0.216 121 N C 0.576 175.671 175.510 -0.691 0.000 1.144 121 N CA 0.024 52.870 53.050 -0.340 0.000 0.830 121 N CB -0.015 38.288 38.487 -0.306 0.000 1.034 121 N HN 0.628 nan 8.380 nan 0.000 0.484 122 H N -1.176 117.623 119.070 -0.451 0.000 2.927 122 H HA 0.308 4.863 4.556 -0.001 0.000 0.316 122 H C -0.868 174.059 175.328 -0.668 0.000 1.403 122 H CA -0.630 55.064 56.048 -0.590 0.000 1.288 122 H CB 0.882 30.451 29.762 -0.321 0.000 1.944 122 H HN -0.102 nan 8.280 nan 0.000 0.629 123 F N 0.999 121.030 119.950 0.135 0.000 2.427 123 F HA 0.093 4.619 4.527 -0.001 0.000 0.348 123 F C 0.027 175.864 175.800 0.061 0.000 1.125 123 F CA -1.194 56.847 58.000 0.067 0.000 0.989 123 F CB 0.806 39.830 39.000 0.040 0.000 1.165 123 F HN 0.432 nan 8.300 nan 0.000 0.442 124 D N 1.122 121.644 120.400 0.203 0.000 2.641 124 D HA -0.055 4.584 4.640 -0.001 0.000 0.241 124 D C 0.302 176.667 176.300 0.108 0.000 1.182 124 D CA 0.694 54.768 54.000 0.124 0.000 1.329 124 D CB -0.306 40.551 40.800 0.095 0.000 1.139 124 D HN 0.800 nan 8.370 nan 0.000 0.492 125 N N -0.234 118.531 118.700 0.108 0.000 2.419 125 N HA -0.045 4.694 4.740 -0.001 0.000 0.324 125 N C 0.986 176.543 175.510 0.079 0.000 1.473 125 N CA 0.165 53.262 53.050 0.078 0.000 2.691 125 N CB -0.239 38.289 38.487 0.067 0.000 1.766 125 N HN 0.409 nan 8.380 nan 0.000 1.093 126 G N 1.002 109.870 108.800 0.113 0.000 2.157 126 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 126 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 126 G C -0.401 174.569 174.900 0.116 0.000 0.982 126 G CA 0.184 45.348 45.100 0.107 0.000 0.650 126 G HN 0.340 nan 8.290 nan 0.000 0.527 127 N N 0.232 119.007 118.700 0.125 0.000 2.492 127 N HA 0.565 5.304 4.740 -0.001 0.000 0.260 127 N C 0.502 176.039 175.510 0.045 0.000 1.215 127 N CA 0.309 53.385 53.050 0.043 0.000 0.923 127 N CB 0.649 39.119 38.487 -0.028 0.000 1.092 127 N HN 0.390 nan 8.380 nan 0.000 0.448 128 L N 1.048 122.240 121.223 -0.052 0.000 2.330 128 L HA 0.458 4.797 4.340 -0.001 0.000 0.271 128 L C 0.098 176.823 176.870 -0.241 0.000 1.013 128 L CA -1.103 53.706 54.840 -0.051 0.000 0.816 128 L CB 1.587 43.648 42.059 0.003 0.000 1.287 128 L HN 0.402 nan 8.230 nan 0.000 0.435 129 Q N 2.189 121.856 119.800 -0.222 0.000 2.257 129 Q HA 0.301 4.640 4.340 -0.001 0.000 0.255 129 Q C -1.000 174.929 176.000 -0.118 0.000 0.920 129 Q CA -0.243 55.410 55.803 -0.250 0.000 0.927 129 Q CB 1.108 29.746 28.738 -0.166 0.000 1.229 129 Q HN 0.414 nan 8.270 nan 0.000 0.433 130 N N 2.380 121.006 118.700 -0.123 0.000 2.498 130 N HA 0.404 5.143 4.740 -0.001 0.000 0.287 130 N C -1.253 174.198 175.510 -0.098 0.000 1.097 130 N CA -0.260 52.728 53.050 -0.102 0.000 0.973 130 N CB 1.640 40.065 38.487 -0.103 0.000 1.153 130 N HN 0.362 nan 8.380 nan 0.000 0.472 131 V N 2.463 122.308 119.914 -0.115 0.000 2.531 131 V HA 0.219 4.338 4.120 -0.001 0.000 0.301 131 V C -0.075 175.897 176.094 -0.203 0.000 1.034 131 V CA -0.924 61.302 62.300 -0.123 0.000 0.865 131 V CB 1.933 33.700 31.823 -0.092 0.000 0.995 131 V HN 0.465 nan 8.190 nan 0.000 0.424 132 L N 6.720 127.828 121.223 -0.191 0.000 2.410 132 L HA 0.451 4.791 4.340 -0.001 0.000 0.273 132 L C -0.353 176.309 176.870 -0.347 0.000 1.144 132 L CA 0.797 55.487 54.840 -0.250 0.000 0.863 132 L CB 0.987 42.944 42.059 -0.169 0.000 1.140 132 L HN 0.458 nan 8.230 nan 0.000 0.463 133 V N 6.753 126.343 119.914 -0.541 0.000 2.447 133 V HA 0.498 4.618 4.120 -0.001 0.000 0.292 133 V C -0.076 175.710 176.094 -0.513 0.000 1.021 133 V CA -0.626 61.292 62.300 -0.638 0.000 0.850 133 V CB 1.420 32.586 31.823 -1.095 0.000 1.005 133 V HN 0.714 nan 8.190 nan 0.000 0.426 134 R N 3.343 123.678 120.500 -0.275 0.000 2.294 134 R HA 0.692 5.031 4.340 -0.001 0.000 0.319 134 R C -0.930 175.224 176.300 -0.243 0.000 0.984 134 R CA -0.560 55.399 56.100 -0.234 0.000 0.861 134 R CB 2.162 32.361 30.300 -0.168 0.000 1.104 134 R HN 0.504 nan 8.270 nan 0.000 0.451 135 V N 4.253 123.998 119.914 -0.282 0.000 2.481 135 V HA 0.308 4.428 4.120 -0.001 0.000 0.286 135 V C -0.788 174.993 176.094 -0.522 0.000 1.042 135 V CA -0.538 61.614 62.300 -0.246 0.000 0.928 135 V CB 0.972 32.749 31.823 -0.077 0.000 0.986 135 V HN 0.579 nan 8.190 nan 0.000 0.462 136 Y N 1.975 122.069 120.300 -0.343 0.000 2.338 136 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 136 Y C 0.243 176.010 175.900 -0.221 0.000 0.968 136 Y CA -0.748 57.157 58.100 -0.326 0.000 1.123 136 Y CB 1.699 39.812 38.460 -0.579 0.000 1.165 136 Y HN 0.596 nan 8.280 nan 0.000 0.452 137 E N 3.695 123.900 120.200 0.009 0.000 2.145 137 E HA 0.263 4.613 4.350 -0.001 0.000 0.262 137 E C -0.760 175.887 176.600 0.079 0.000 0.883 137 E CA -0.712 55.726 56.400 0.063 0.000 0.748 137 E CB 0.828 30.594 29.700 0.111 0.000 1.140 137 E HN 0.596 nan 8.360 nan 0.000 0.417 138 N N 3.932 122.685 118.700 0.087 0.000 2.727 138 N HA -0.227 4.512 4.740 -0.001 0.000 0.251 138 N C -0.447 175.110 175.510 0.078 0.000 1.040 138 N CA 1.190 54.285 53.050 0.076 0.000 0.712 138 N CB -0.791 37.733 38.487 0.062 0.000 0.912 138 N HN 0.819 nan 8.380 nan 0.000 0.545 139 K N -2.910 117.551 120.400 0.102 0.000 3.529 139 K HA -0.270 4.049 4.320 -0.001 0.000 0.313 139 K C -0.159 176.550 176.600 0.182 0.000 1.316 139 K CA 1.514 57.874 56.287 0.122 0.000 0.988 139 K CB -0.672 31.874 32.500 0.076 0.000 1.252 139 K HN 0.525 nan 8.250 nan 0.000 0.438 140 R N 1.303 121.894 120.500 0.152 0.000 2.445 140 R HA 0.239 4.578 4.340 -0.001 0.000 0.308 140 R C -0.283 176.008 176.300 -0.015 0.000 0.961 140 R CA -0.993 55.172 56.100 0.109 0.000 0.862 140 R CB 1.048 31.372 30.300 0.040 0.000 1.144 140 R HN 0.001 nan 8.270 nan 0.000 0.447 141 N N 1.514 120.105 118.700 -0.182 0.000 2.438 141 N HA -0.047 4.692 4.740 -0.001 0.000 0.267 141 N C 0.596 175.931 175.510 -0.292 0.000 1.222 141 N CA 0.337 53.026 53.050 -0.601 0.000 0.930 141 N CB 0.979 39.106 38.487 -0.598 0.000 1.083 141 N HN 0.666 nan 8.380 nan 0.000 0.476 142 T N 1.499 115.897 114.554 -0.259 0.000 2.925 142 T HA 0.156 4.505 4.350 -0.001 0.000 0.245 142 T C 1.008 175.646 174.700 -0.104 0.000 1.025 142 T CA 0.337 62.360 62.100 -0.127 0.000 1.149 142 T CB -0.095 68.730 68.868 -0.072 0.000 0.866 142 T HN 0.487 nan 8.240 nan 0.000 0.437 143 I N -0.774 119.734 120.570 -0.104 0.000 2.994 143 I HA 0.792 4.962 4.170 -0.001 0.000 0.306 143 I C -1.833 174.283 176.117 -0.001 0.000 1.195 143 I CA -1.252 60.033 61.300 -0.024 0.000 1.001 143 I CB 1.847 39.874 38.000 0.046 0.000 1.244 143 I HN 0.063 nan 8.210 nan 0.000 0.437 144 S N 3.394 119.129 115.700 0.058 0.000 2.541 144 S HA 0.928 5.398 4.470 -0.001 0.000 0.280 144 S C -0.853 173.849 174.600 0.169 0.000 1.112 144 S CA -0.427 57.800 58.200 0.045 0.000 0.925 144 S CB 2.043 65.191 63.200 -0.087 0.000 1.067 144 S HN 0.765 nan 8.310 nan 0.000 0.479 145 F N -0.099 119.746 119.950 -0.175 0.000 3.262 145 F HA 0.819 5.345 4.527 -0.001 0.000 0.327 145 F C -1.227 174.435 175.800 -0.229 0.000 1.206 145 F CA -1.188 56.669 58.000 -0.238 0.000 0.930 145 F CB 0.688 39.428 39.000 -0.433 0.000 1.513 145 F HN 0.448 nan 8.300 nan 0.000 0.519 146 E N 0.594 120.658 120.200 -0.228 0.000 2.340 146 E HA 0.614 4.963 4.350 -0.001 0.000 0.273 146 E C -1.361 175.147 176.600 -0.152 0.000 0.891 146 E CA -1.275 54.947 56.400 -0.296 0.000 0.757 146 E CB 3.234 32.834 29.700 -0.166 0.000 1.231 146 E HN 0.677 nan 8.360 nan 0.000 0.439 147 V N -0.945 118.865 119.914 -0.174 0.000 3.193 147 V HA 0.599 4.719 4.120 -0.001 0.000 0.320 147 V C -0.669 175.382 176.094 -0.072 0.000 1.112 147 V CA -0.772 61.489 62.300 -0.065 0.000 1.026 147 V CB 1.532 33.329 31.823 -0.042 0.000 1.128 147 V HN 0.658 nan 8.190 nan 0.000 0.452 148 Q N 0.005 119.773 119.800 -0.055 0.000 2.372 148 Q HA 0.695 5.035 4.340 -0.001 0.000 0.273 148 Q C -0.971 174.993 176.000 -0.060 0.000 1.078 148 Q CA -0.439 55.333 55.803 -0.052 0.000 0.806 148 Q CB 2.350 31.068 28.738 -0.033 0.000 1.332 148 Q HN 0.941 nan 8.270 nan 0.000 0.435 149 T N -0.169 114.368 114.554 -0.029 0.000 2.903 149 T HA 0.222 4.571 4.350 -0.001 0.000 0.299 149 T C -0.852 173.908 174.700 0.099 0.000 1.093 149 T CA -0.614 61.471 62.100 -0.026 0.000 1.002 149 T CB 1.041 69.877 68.868 -0.053 0.000 1.127 149 T HN 0.728 nan 8.240 nan 0.000 0.488 150 D N 2.288 122.743 120.400 0.092 0.000 2.358 150 D HA 0.167 4.806 4.640 -0.001 0.000 0.224 150 D C -0.040 176.238 176.300 -0.037 0.000 1.123 150 D CA -0.203 53.920 54.000 0.205 0.000 0.833 150 D CB 0.243 41.171 40.800 0.213 0.000 0.946 150 D HN 0.401 nan 8.370 nan 0.000 0.505 151 K N 0.371 120.709 120.400 -0.103 0.000 2.259 151 K HA 0.347 4.666 4.320 -0.001 0.000 0.252 151 K C 0.653 177.120 176.600 -0.222 0.000 0.936 151 K CA -0.780 55.282 56.287 -0.374 0.000 0.810 151 K CB 2.662 34.987 32.500 -0.291 0.000 1.143 151 K HN -0.270 nan 8.250 nan 0.000 0.427 152 K N 0.429 120.583 120.400 -0.410 0.000 2.031 152 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 152 K C 0.826 177.400 176.600 -0.044 0.000 1.049 152 K CA 0.868 57.069 56.287 -0.142 0.000 0.939 152 K CB 0.155 32.519 32.500 -0.227 0.000 0.717 152 K HN 0.348 nan 8.250 nan 0.000 0.438 153 S N 1.056 116.695 115.700 -0.103 0.000 2.433 153 S HA 0.340 4.809 4.470 -0.001 0.000 0.310 153 S C -1.051 173.509 174.600 -0.067 0.000 1.097 153 S CA -0.713 57.457 58.200 -0.050 0.000 1.103 153 S CB 1.126 64.301 63.200 -0.042 0.000 0.992 153 S HN 0.044 nan 8.310 nan 0.000 0.469 154 V N 5.125 125.018 119.914 -0.034 0.000 2.823 154 V HA 0.749 4.868 4.120 -0.001 0.000 0.312 154 V C 0.105 176.178 176.094 -0.034 0.000 1.072 154 V CA -0.543 61.727 62.300 -0.050 0.000 0.937 154 V CB 2.239 34.032 31.823 -0.050 0.000 1.013 154 V HN 1.017 nan 8.190 nan 0.000 0.430 155 T N 3.563 118.085 114.554 -0.055 0.000 2.884 155 T HA 0.464 4.814 4.350 -0.001 0.000 0.298 155 T C 1.298 175.967 174.700 -0.052 0.000 0.998 155 T CA 0.253 62.320 62.100 -0.056 0.000 1.124 155 T CB 1.395 70.219 68.868 -0.074 0.000 0.931 155 T HN 1.380 nan 8.240 nan 0.000 0.531 156 A N 2.161 124.941 122.820 -0.066 0.000 1.948 156 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 156 A C 2.398 179.982 177.584 -0.000 0.000 1.177 156 A CA 2.137 54.077 52.037 -0.161 0.000 0.636 156 A CB -1.129 17.712 19.000 -0.266 0.000 0.815 156 A HN 1.027 nan 8.150 nan 0.000 0.449 157 Q N -0.353 119.371 119.800 -0.127 0.000 2.061 157 Q HA -0.279 4.060 4.340 -0.001 0.000 0.204 157 Q C 2.076 178.016 176.000 -0.101 0.000 0.984 157 Q CA 2.155 57.717 55.803 -0.403 0.000 0.846 157 Q CB -0.255 28.006 28.738 -0.796 0.000 0.902 157 Q HN 0.807 nan 8.270 nan 0.000 0.421 158 E N -0.104 120.065 120.200 -0.052 0.000 2.077 158 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 158 E C 2.050 178.600 176.600 -0.084 0.000 0.989 158 E CA 1.179 57.503 56.400 -0.126 0.000 0.800 158 E CB -0.107 29.347 29.700 -0.411 0.000 0.746 158 E HN 0.486 nan 8.360 nan 0.000 0.452 159 L N 0.801 122.046 121.223 0.037 0.000 2.056 159 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 159 L C 2.535 179.558 176.870 0.256 0.000 1.078 159 L CA 1.204 56.126 54.840 0.136 0.000 0.749 159 L CB -0.474 41.744 42.059 0.265 0.000 0.901 159 L HN 0.230 nan 8.230 nan 0.000 0.433 160 D N 0.757 121.404 120.400 0.411 0.000 2.092 160 D HA -0.214 4.426 4.640 -0.001 0.000 0.193 160 D C 2.062 178.631 176.300 0.449 0.000 0.994 160 D CA 1.578 55.876 54.000 0.498 0.000 0.828 160 D CB 0.006 41.210 40.800 0.672 0.000 0.963 160 D HN 0.071 nan 8.370 nan 0.000 0.450 161 I N 1.043 121.900 120.570 0.478 0.000 2.151 161 I HA -0.249 3.920 4.170 -0.001 0.000 0.243 161 I C 2.454 178.828 176.117 0.428 0.000 1.080 161 I CA 1.376 63.026 61.300 0.583 0.000 1.339 161 I CB -0.358 37.901 38.000 0.432 0.000 1.039 161 I HN 0.043 nan 8.210 nan 0.000 0.409 162 K N -0.019 120.540 120.400 0.264 0.000 2.097 162 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 162 K C 2.214 178.984 176.600 0.284 0.000 1.050 162 K CA 1.377 57.786 56.287 0.204 0.000 0.938 162 K CB -0.320 32.219 32.500 0.065 0.000 0.718 162 K HN 0.352 nan 8.250 nan 0.000 0.442 163 A N 1.834 124.820 122.820 0.277 0.000 1.873 163 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 163 A C 2.062 179.853 177.584 0.345 0.000 1.186 163 A CA 1.209 53.455 52.037 0.348 0.000 0.616 163 A CB -0.364 18.751 19.000 0.192 0.000 0.823 163 A HN 0.184 nan 8.150 nan 0.000 0.442 164 R N -0.501 120.150 120.500 0.251 0.000 2.096 164 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 164 R C 2.164 178.601 176.300 0.228 0.000 1.127 164 R CA 1.538 57.728 56.100 0.150 0.000 0.968 164 R CB -0.606 29.676 30.300 -0.030 0.000 0.861 164 R HN 0.699 nan 8.270 nan 0.000 0.440 165 N N 0.900 119.801 118.700 0.334 0.000 2.069 165 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 165 N C 1.557 177.194 175.510 0.211 0.000 1.031 165 N CA 1.374 54.607 53.050 0.304 0.000 0.852 165 N CB -0.273 38.402 38.487 0.315 0.000 1.018 165 N HN 0.143 nan 8.380 nan 0.000 0.423 166 F N 0.912 120.905 119.950 0.071 0.000 2.075 166 F HA 0.031 4.557 4.527 -0.001 0.000 0.297 166 F C 1.810 177.530 175.800 -0.133 0.000 1.113 166 F CA 1.256 59.214 58.000 -0.070 0.000 1.218 166 F CB -0.402 38.480 39.000 -0.196 0.000 0.984 166 F HN 0.071 nan 8.300 nan 0.000 0.472 167 L N -0.044 121.125 121.223 -0.090 0.000 2.450 167 L HA -0.193 4.146 4.340 -0.001 0.000 0.224 167 L C 2.246 178.985 176.870 -0.218 0.000 1.149 167 L CA 0.756 55.464 54.840 -0.220 0.000 0.816 167 L CB -0.594 41.407 42.059 -0.097 0.000 0.932 167 L HN 0.273 nan 8.230 nan 0.000 0.449 168 I N -0.471 120.025 120.570 -0.123 0.000 2.480 168 I HA -0.166 4.004 4.170 -0.001 0.000 0.251 168 I C 1.994 178.061 176.117 -0.084 0.000 1.124 168 I CA 0.708 61.978 61.300 -0.049 0.000 1.444 168 I CB -0.145 37.919 38.000 0.107 0.000 1.098 168 I HN 0.331 nan 8.210 nan 0.000 0.428 169 N N 0.762 119.364 118.700 -0.163 0.000 2.290 169 N HA -0.052 4.688 4.740 -0.001 0.000 0.179 169 N C 1.341 176.681 175.510 -0.283 0.000 1.016 169 N CA 0.919 53.861 53.050 -0.181 0.000 0.871 169 N CB 0.075 38.465 38.487 -0.162 0.000 0.987 169 N HN 0.218 nan 8.380 nan 0.000 0.431 170 K N 0.405 120.498 120.400 -0.511 0.000 2.358 170 K HA 0.207 4.526 4.320 -0.001 0.000 0.197 170 K C 0.493 176.910 176.600 -0.305 0.000 1.025 170 K CA 0.183 56.175 56.287 -0.492 0.000 1.104 170 K CB 0.997 32.966 32.500 -0.885 0.000 0.855 170 K HN -0.018 nan 8.250 nan 0.000 0.531 171 K N 0.506 120.773 120.400 -0.221 0.000 2.614 171 K HA 0.097 4.416 4.320 -0.001 0.000 0.190 171 K C -0.588 176.015 176.600 0.005 0.000 1.255 171 K CA -0.112 56.127 56.287 -0.080 0.000 1.099 171 K CB 0.541 33.007 32.500 -0.056 0.000 1.023 171 K HN -0.025 nan 8.250 nan 0.000 0.576 172 N N 1.860 120.537 118.700 -0.037 0.000 2.714 172 N HA -0.219 4.521 4.740 -0.001 0.000 0.252 172 N C 0.938 176.467 175.510 0.032 0.000 1.014 172 N CA 0.504 53.560 53.050 0.010 0.000 0.735 172 N CB -1.115 37.382 38.487 0.017 0.000 0.924 172 N HN 0.193 nan 8.380 nan 0.000 0.540 173 L N -0.771 120.399 121.223 -0.089 0.000 2.137 173 L HA -0.133 4.206 4.340 -0.001 0.000 0.213 173 L C 0.188 176.801 176.870 -0.428 0.000 1.085 173 L CA 1.903 56.542 54.840 -0.336 0.000 0.760 173 L CB -0.087 41.584 42.059 -0.647 0.000 0.893 173 L HN 0.388 nan 8.230 nan 0.000 0.434 174 Y N -1.907 118.442 120.300 0.080 0.000 2.571 174 Y HA 0.584 5.133 4.550 -0.002 0.000 0.341 174 Y C -0.047 175.901 175.900 0.080 0.000 1.076 174 Y CA -1.269 56.871 58.100 0.068 0.000 1.029 174 Y CB 1.380 39.865 38.460 0.043 0.000 1.308 174 Y HN -0.087 nan 8.280 nan 0.000 0.461 175 E N 0.539 120.891 120.200 0.253 0.000 2.445 175 E HA 0.254 4.604 4.350 -0.001 0.000 0.273 175 E C -0.296 176.432 176.600 0.213 0.000 0.961 175 E CA -0.909 55.614 56.400 0.206 0.000 0.807 175 E CB 1.858 31.652 29.700 0.158 0.000 1.362 175 E HN 0.518 nan 8.360 nan 0.000 0.453 176 F N 2.107 122.112 119.950 0.091 0.000 2.032 176 F HA -0.214 4.312 4.527 -0.001 0.000 0.297 176 F C 0.674 176.521 175.800 0.078 0.000 1.125 176 F CA 1.637 59.684 58.000 0.078 0.000 1.202 176 F CB 0.084 39.117 39.000 0.056 0.000 0.958 176 F HN 0.429 nan 8.300 nan 0.000 0.491 177 N N 0.105 118.830 118.700 0.041 0.000 2.354 177 N HA 0.326 5.065 4.740 -0.001 0.000 0.287 177 N C -0.343 175.191 175.510 0.040 0.000 1.016 177 N CA 0.400 53.406 53.050 -0.073 0.000 0.871 177 N CB 1.806 40.272 38.487 -0.036 0.000 1.299 177 N HN 0.343 nan 8.380 nan 0.000 0.482 178 S N 0.842 116.573 115.700 0.052 0.000 3.859 178 S HA -0.170 4.299 4.470 -0.001 0.000 0.678 178 S C -0.635 174.043 174.600 0.130 0.000 1.658 178 S CA 0.407 58.668 58.200 0.101 0.000 1.761 178 S CB -0.964 62.276 63.200 0.066 0.000 0.350 178 S HN 1.233 nan 8.310 nan 0.000 1.312 179 S N 0.827 116.608 115.700 0.134 0.000 2.570 179 S HA 0.787 5.257 4.470 -0.001 0.000 0.286 179 S C -2.293 172.338 174.600 0.050 0.000 1.099 179 S CA -0.793 57.493 58.200 0.143 0.000 0.913 179 S CB 1.666 65.009 63.200 0.239 0.000 1.085 179 S HN 0.510 nan 8.310 nan 0.000 0.480 180 P HA 0.072 nan 4.420 nan 0.000 0.222 180 P C -0.833 176.217 177.300 -0.417 0.000 1.147 180 P CA 1.059 63.980 63.100 -0.299 0.000 0.790 180 P CB -0.092 31.303 31.700 -0.509 0.000 0.780 181 Y N -1.237 119.063 120.300 -0.000 0.000 2.387 181 Y HA 0.268 4.817 4.550 -0.001 0.000 0.336 181 Y C 1.760 177.681 175.900 0.035 0.000 1.067 181 Y CA -0.741 57.361 58.100 0.004 0.000 1.114 181 Y CB 1.097 39.543 38.460 -0.024 0.000 1.208 181 Y HN -0.269 nan 8.280 nan 0.000 0.458 182 E N 1.238 121.547 120.200 0.183 0.000 2.051 182 E HA -0.027 4.322 4.350 -0.001 0.000 0.189 182 E C 0.246 176.941 176.600 0.159 0.000 0.979 182 E CA 1.286 57.770 56.400 0.140 0.000 0.803 182 E CB 0.193 29.955 29.700 0.103 0.000 0.761 182 E HN 0.705 nan 8.360 nan 0.000 0.451 183 T N -3.034 111.618 114.554 0.162 0.000 2.883 183 T HA 0.796 5.145 4.350 -0.001 0.000 0.296 183 T C -0.119 174.655 174.700 0.122 0.000 1.117 183 T CA -0.524 61.669 62.100 0.155 0.000 1.006 183 T CB 1.918 70.873 68.868 0.146 0.000 1.191 183 T HN 0.199 nan 8.240 nan 0.000 0.508 184 G N 0.922 109.798 108.800 0.127 0.000 2.752 184 G HA2 0.584 4.543 3.960 -0.001 0.000 0.298 184 G HA3 0.584 4.543 3.960 -0.001 0.000 0.298 184 G C -1.832 173.166 174.900 0.163 0.000 1.434 184 G CA -0.881 44.239 45.100 0.033 0.000 1.004 184 G HN 1.283 nan 8.290 nan 0.000 0.560 185 Y N 0.351 120.694 120.300 0.071 0.000 2.544 185 Y HA 0.811 5.361 4.550 0.000 0.000 0.342 185 Y C -1.213 174.770 175.900 0.138 0.000 1.062 185 Y CA -1.863 56.328 58.100 0.151 0.000 1.023 185 Y CB 1.681 40.210 38.460 0.114 0.000 1.308 185 Y HN 0.633 nan 8.280 nan 0.000 0.457 186 I N 3.946 124.729 120.570 0.355 0.000 2.377 186 I HA 0.469 4.638 4.170 -0.001 0.000 0.293 186 I C -0.979 175.254 176.117 0.193 0.000 0.987 186 I CA -0.824 60.570 61.300 0.158 0.000 1.185 186 I CB 1.115 39.216 38.000 0.169 0.000 1.341 186 I HN 0.857 nan 8.210 nan 0.000 0.455 187 K N 6.831 127.228 120.400 -0.006 0.000 2.270 187 K HA 0.484 4.803 4.320 -0.001 0.000 0.255 187 K C -1.917 174.432 176.600 -0.419 0.000 0.936 187 K CA -0.505 55.759 56.287 -0.038 0.000 0.809 187 K CB 1.356 33.922 32.500 0.111 0.000 1.131 187 K HN 0.418 nan 8.250 nan 0.000 0.427 188 F N 3.836 123.470 119.950 -0.526 0.000 2.458 188 F HA 0.466 4.992 4.527 -0.002 0.000 0.336 188 F C -0.354 175.234 175.800 -0.353 0.000 1.114 188 F CA -0.834 56.817 58.000 -0.582 0.000 0.987 188 F CB 1.359 39.645 39.000 -1.190 0.000 1.130 188 F HN 0.287 nan 8.300 nan 0.000 0.458 189 I N 2.631 123.191 120.570 -0.016 0.000 2.410 189 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 189 I C -0.309 175.862 176.117 0.091 0.000 1.009 189 I CA -0.431 60.894 61.300 0.040 0.000 1.111 189 I CB 1.453 39.455 38.000 0.004 0.000 1.262 189 I HN 0.537 nan 8.210 nan 0.000 0.443 190 E N 3.480 123.762 120.200 0.137 0.000 2.319 190 E HA 0.136 4.485 4.350 -0.001 0.000 0.268 190 E C 0.612 177.259 176.600 0.078 0.000 1.050 190 E CA -0.317 56.160 56.400 0.128 0.000 0.878 190 E CB 0.813 30.610 29.700 0.161 0.000 1.066 190 E HN 0.619 nan 8.360 nan 0.000 0.406 191 N N 1.315 120.053 118.700 0.062 0.000 2.513 191 N HA -0.238 4.502 4.740 -0.001 0.000 0.187 191 N C 0.639 176.172 175.510 0.038 0.000 1.056 191 N CA 1.322 54.397 53.050 0.041 0.000 0.907 191 N CB -0.272 38.236 38.487 0.034 0.000 0.954 191 N HN 0.402 nan 8.380 nan 0.000 0.445 192 N N -2.203 116.524 118.700 0.046 0.000 2.280 192 N HA 0.224 4.964 4.740 -0.001 0.000 0.192 192 N C 1.125 176.658 175.510 0.039 0.000 1.109 192 N CA 0.265 53.337 53.050 0.037 0.000 0.855 192 N CB 0.332 38.840 38.487 0.034 0.000 0.974 192 N HN 0.278 nan 8.380 nan 0.000 0.482 193 G N -0.313 108.516 108.800 0.048 0.000 2.194 193 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.236 193 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.236 193 G C -0.177 174.763 174.900 0.066 0.000 0.987 193 G CA -0.033 45.095 45.100 0.046 0.000 0.635 193 G HN 0.655 nan 8.290 nan 0.000 0.520 194 N N 1.405 120.158 118.700 0.087 0.000 2.497 194 N HA 0.528 5.267 4.740 -0.001 0.000 0.268 194 N C 0.352 175.983 175.510 0.203 0.000 1.171 194 N CA 1.091 54.216 53.050 0.124 0.000 0.948 194 N CB 0.801 39.355 38.487 0.110 0.000 1.069 194 N HN 0.648 nan 8.380 nan 0.000 0.460 195 T N 0.411 115.101 114.554 0.225 0.000 2.906 195 T HA 0.785 5.134 4.350 -0.001 0.000 0.295 195 T C -0.681 174.259 174.700 0.401 0.000 1.061 195 T CA -0.837 61.416 62.100 0.256 0.000 1.000 195 T CB 0.673 69.615 68.868 0.124 0.000 1.103 195 T HN 0.433 nan 8.240 nan 0.000 0.486 196 F N -0.920 119.079 119.950 0.080 0.000 2.719 196 F HA 0.843 5.369 4.527 -0.002 0.000 0.309 196 F C -1.895 173.913 175.800 0.013 0.000 1.138 196 F CA -1.460 56.516 58.000 -0.039 0.000 0.943 196 F CB 1.266 40.153 39.000 -0.188 0.000 1.304 196 F HN 0.929 nan 8.300 nan 0.000 0.445 197 W N 0.697 121.926 121.300 -0.119 0.000 3.107 197 W HA 0.696 5.354 4.660 -0.003 0.000 0.331 197 W C -2.752 173.674 176.519 -0.156 0.000 1.204 197 W CA -1.891 55.338 57.345 -0.192 0.000 1.184 197 W CB 0.724 30.125 29.460 -0.098 0.000 1.421 197 W HN 0.753 nan 8.180 nan 0.000 0.544 198 Y N 1.356 121.882 120.300 0.377 0.000 2.364 198 Y HA 0.141 4.690 4.550 -0.001 0.000 0.340 198 Y C 0.463 176.609 175.900 0.410 0.000 0.975 198 Y CA -1.020 57.204 58.100 0.207 0.000 1.089 198 Y CB 1.807 40.400 38.460 0.221 0.000 1.192 198 Y HN 0.267 nan 8.280 nan 0.000 0.454 199 D N 4.031 124.714 120.400 0.471 0.000 2.358 199 D HA 0.068 4.708 4.640 -0.001 0.000 0.258 199 D C 0.305 176.850 176.300 0.408 0.000 1.223 199 D CA 0.255 54.504 54.000 0.415 0.000 0.886 199 D CB 0.954 41.831 40.800 0.129 0.000 1.120 199 D HN 0.632 nan 8.370 nan 0.000 0.482 200 M N 3.087 122.910 119.600 0.371 0.000 2.633 200 M HA 0.068 4.548 4.480 -0.001 0.000 0.226 200 M C 0.043 176.497 176.300 0.257 0.000 1.137 200 M CA 0.384 55.881 55.300 0.329 0.000 1.020 200 M CB 0.153 32.878 32.600 0.209 0.000 1.675 200 M HN 0.153 nan 8.290 nan 0.000 0.500 201 M N 1.458 121.200 119.600 0.236 0.000 2.465 201 M HA 0.487 4.966 4.480 -0.001 0.000 0.316 201 M C -2.465 173.915 176.300 0.133 0.000 1.121 201 M CA -2.622 52.756 55.300 0.129 0.000 0.934 201 M CB 1.611 34.327 32.600 0.192 0.000 1.692 201 M HN -0.241 nan 8.290 nan 0.000 0.444 202 P HA 0.163 nan 4.420 nan 0.000 0.269 202 P C -0.621 176.574 177.300 -0.176 0.000 1.209 202 P CA -0.193 62.644 63.100 -0.439 0.000 0.776 202 P CB 0.378 31.178 31.700 -1.499 0.000 0.876 203 A N 5.441 128.189 122.820 -0.120 0.000 2.466 203 A HA 0.319 4.638 4.320 -0.001 0.000 0.238 203 A C -1.756 175.732 177.584 -0.160 0.000 1.074 203 A CA -1.025 50.707 52.037 -0.508 0.000 0.774 203 A CB -1.394 17.485 19.000 -0.202 0.000 1.015 203 A HN 0.479 nan 8.150 nan 0.000 0.498 204 P HA 0.424 nan 4.420 nan 0.000 0.269 204 P C 0.411 177.790 177.300 0.132 0.000 1.215 204 P CA 1.141 64.277 63.100 0.060 0.000 0.780 204 P CB 0.839 32.546 31.700 0.011 0.000 0.898 205 G N 2.519 111.415 108.800 0.161 0.000 2.315 205 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.296 205 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.296 205 G C -0.540 174.373 174.900 0.022 0.000 1.289 205 G CA 0.097 45.258 45.100 0.101 0.000 0.996 205 G HN 0.506 nan 8.290 nan 0.000 0.487 206 D N -0.558 119.837 120.400 -0.009 0.000 2.398 206 D HA 0.317 4.956 4.640 -0.001 0.000 0.210 206 D C 0.589 176.870 176.300 -0.032 0.000 1.094 206 D CA 0.406 54.334 54.000 -0.121 0.000 0.839 206 D CB 0.455 41.207 40.800 -0.081 0.000 0.963 206 D HN 0.502 nan 8.370 nan 0.000 0.506 207 K N -0.151 120.344 120.400 0.158 0.000 2.422 207 K HA 0.413 4.732 4.320 -0.001 0.000 0.251 207 K C -1.727 175.136 176.600 0.438 0.000 0.933 207 K CA -0.955 55.476 56.287 0.240 0.000 0.798 207 K CB 2.177 34.752 32.500 0.126 0.000 1.238 207 K HN -0.051 nan 8.250 nan 0.000 0.428 208 F N 3.066 123.160 119.950 0.241 0.000 2.361 208 F HA 0.230 4.756 4.527 -0.002 0.000 0.364 208 F C -0.376 175.448 175.800 0.040 0.000 1.117 208 F CA -1.332 56.724 58.000 0.093 0.000 1.071 208 F CB 0.816 39.803 39.000 -0.021 0.000 1.188 208 F HN 0.437 nan 8.300 nan 0.000 0.464 209 D N 5.924 126.081 120.400 -0.405 0.000 2.402 209 D HA 0.055 4.694 4.640 -0.001 0.000 0.235 209 D C 0.937 176.754 176.300 -0.805 0.000 1.226 209 D CA 0.327 54.071 54.000 -0.428 0.000 0.918 209 D CB 0.860 41.540 40.800 -0.200 0.000 1.043 209 D HN 0.760 nan 8.370 nan 0.000 0.506 210 Q N 1.386 120.711 119.800 -0.791 0.000 2.096 210 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 210 Q C 1.794 177.526 176.000 -0.447 0.000 0.982 210 Q CA 1.122 56.535 55.803 -0.650 0.000 0.850 210 Q CB -0.049 28.554 28.738 -0.225 0.000 0.901 210 Q HN 0.340 nan 8.270 nan 0.000 0.422 211 S N 0.476 115.858 115.700 -0.530 0.000 2.368 211 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 211 S C 1.891 176.297 174.600 -0.324 0.000 1.029 211 S CA 0.972 58.786 58.200 -0.643 0.000 0.988 211 S CB 0.040 62.886 63.200 -0.590 0.000 0.838 211 S HN 0.200 nan 8.310 nan 0.000 0.462 212 K N -0.645 119.593 120.400 -0.270 0.000 2.057 212 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 212 K C 2.019 178.462 176.600 -0.261 0.000 1.050 212 K CA 1.501 57.651 56.287 -0.228 0.000 0.935 212 K CB -0.418 31.995 32.500 -0.145 0.000 0.715 212 K HN 0.541 nan 8.250 nan 0.000 0.439 213 Y N 1.728 121.842 120.300 -0.311 0.000 2.070 213 Y HA -0.218 4.331 4.550 -0.001 0.000 0.280 213 Y C 1.908 177.624 175.900 -0.307 0.000 1.148 213 Y CA 1.592 59.573 58.100 -0.199 0.000 1.125 213 Y CB -0.415 38.014 38.460 -0.051 0.000 0.975 213 Y HN -0.032 nan 8.280 nan 0.000 0.492 214 L N -0.042 121.034 121.223 -0.244 0.000 2.261 214 L HA -0.268 4.071 4.340 -0.001 0.000 0.216 214 L C 2.631 179.099 176.870 -0.670 0.000 1.114 214 L CA 1.444 56.106 54.840 -0.297 0.000 0.777 214 L CB -0.548 41.595 42.059 0.140 0.000 0.910 214 L HN 0.416 nan 8.230 nan 0.000 0.440 215 M N 0.386 119.378 119.600 -1.012 0.000 2.337 215 M HA -0.268 4.211 4.480 -0.001 0.000 0.261 215 M C 2.351 178.157 176.300 -0.822 0.000 1.067 215 M CA 1.623 56.051 55.300 -1.454 0.000 1.074 215 M CB -0.079 31.940 32.600 -0.967 0.000 1.395 215 M HN 0.390 nan 8.290 nan 0.000 0.431 216 M N -1.575 117.576 119.600 -0.750 0.000 2.346 216 M HA -0.215 4.264 4.480 -0.001 0.000 0.263 216 M C 0.873 176.877 176.300 -0.493 0.000 1.064 216 M CA 1.718 56.633 55.300 -0.642 0.000 1.083 216 M CB -1.194 30.917 32.600 -0.814 0.000 1.399 216 M HN 0.242 nan 8.290 nan 0.000 0.435 217 Y N 1.211 121.290 120.300 -0.369 0.000 2.578 217 Y HA 0.029 4.578 4.550 -0.001 0.000 0.297 217 Y C 2.045 177.878 175.900 -0.111 0.000 1.176 217 Y CA -0.054 57.917 58.100 -0.215 0.000 1.315 217 Y CB -0.808 37.594 38.460 -0.096 0.000 1.031 217 Y HN 0.515 nan 8.280 nan 0.000 0.524 218 N N 1.245 119.920 118.700 -0.042 0.000 2.049 218 N HA -0.262 4.477 4.740 -0.001 0.000 0.198 218 N C 1.336 176.852 175.510 0.010 0.000 1.030 218 N CA 1.768 54.810 53.050 -0.012 0.000 0.870 218 N CB -0.139 38.266 38.487 -0.137 0.000 1.045 218 N HN 0.467 nan 8.380 nan 0.000 0.434 219 D N -0.098 120.283 120.400 -0.033 0.000 2.351 219 D HA -0.177 4.462 4.640 -0.001 0.000 0.216 219 D C 0.412 176.702 176.300 -0.017 0.000 0.968 219 D CA 0.596 54.575 54.000 -0.035 0.000 0.899 219 D CB -0.779 39.976 40.800 -0.076 0.000 0.907 219 D HN 0.307 nan 8.370 nan 0.000 0.514 220 N N -0.593 118.106 118.700 -0.002 0.000 2.693 220 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 220 N C -0.819 174.668 175.510 -0.038 0.000 1.119 220 N CA 0.631 53.663 53.050 -0.028 0.000 0.717 220 N CB -0.782 37.672 38.487 -0.055 0.000 1.071 220 N HN 0.114 nan 8.380 nan 0.000 0.555 221 K N 0.999 121.371 120.400 -0.046 0.000 2.466 221 K HA 0.011 4.330 4.320 -0.001 0.000 0.278 221 K C 0.088 176.649 176.600 -0.066 0.000 1.048 221 K CA 0.895 57.125 56.287 -0.096 0.000 1.088 221 K CB -0.280 32.114 32.500 -0.176 0.000 0.884 221 K HN 0.437 nan 8.250 nan 0.000 0.478 222 T N 0.045 114.567 114.554 -0.053 0.000 2.912 222 T HA 0.714 5.064 4.350 -0.001 0.000 0.288 222 T C 0.070 174.771 174.700 0.002 0.000 1.030 222 T CA -0.857 61.230 62.100 -0.022 0.000 1.020 222 T CB 1.649 70.513 68.868 -0.006 0.000 1.056 222 T HN 0.275 nan 8.240 nan 0.000 0.480 223 V N -1.200 118.734 119.914 0.033 0.000 3.160 223 V HA 0.733 4.852 4.120 -0.001 0.000 0.310 223 V C -1.134 174.996 176.094 0.059 0.000 1.181 223 V CA -1.278 61.066 62.300 0.073 0.000 1.047 223 V CB 1.726 33.641 31.823 0.154 0.000 1.068 223 V HN 0.995 nan 8.190 nan 0.000 0.441 224 D N 1.102 121.542 120.400 0.067 0.000 2.339 224 D HA 0.349 4.988 4.640 -0.001 0.000 0.241 224 D C 1.433 177.772 176.300 0.065 0.000 1.183 224 D CA 0.595 54.629 54.000 0.056 0.000 0.859 224 D CB 1.570 42.400 40.800 0.051 0.000 1.067 224 D HN 0.875 nan 8.370 nan 0.000 0.484 225 S N 3.807 119.547 115.700 0.067 0.000 2.419 225 S HA -0.298 4.172 4.470 -0.001 0.000 0.235 225 S C 1.613 176.243 174.600 0.049 0.000 1.019 225 S CA 1.151 59.392 58.200 0.067 0.000 0.982 225 S CB -0.408 62.846 63.200 0.090 0.000 0.789 225 S HN 0.697 nan 8.310 nan 0.000 0.490 226 K N 1.427 121.862 120.400 0.059 0.000 2.296 226 K HA 0.098 4.417 4.320 -0.001 0.000 0.200 226 K C 1.891 178.498 176.600 0.011 0.000 1.048 226 K CA 1.225 57.526 56.287 0.024 0.000 0.966 226 K CB -0.230 32.291 32.500 0.036 0.000 0.754 226 K HN 0.547 nan 8.250 nan 0.000 0.466 227 S N -0.052 115.663 115.700 0.025 0.000 2.549 227 S HA 0.114 4.583 4.470 -0.001 0.000 0.225 227 S C 0.623 175.239 174.600 0.026 0.000 1.039 227 S CA -0.490 57.722 58.200 0.020 0.000 0.942 227 S CB 0.123 63.339 63.200 0.027 0.000 0.881 227 S HN 0.103 nan 8.310 nan 0.000 0.503 228 V N 2.953 122.895 119.914 0.046 0.000 2.872 228 V HA 0.322 4.442 4.120 -0.001 0.000 0.307 228 V C -0.701 175.403 176.094 0.016 0.000 1.072 228 V CA 0.279 62.619 62.300 0.067 0.000 1.148 228 V CB 0.728 32.632 31.823 0.134 0.000 0.954 228 V HN 0.353 nan 8.190 nan 0.000 0.490 229 K N 5.637 126.035 120.400 -0.005 0.000 2.427 229 K HA 0.547 4.867 4.320 -0.001 0.000 0.252 229 K C -1.420 175.080 176.600 -0.167 0.000 0.931 229 K CA -0.543 55.698 56.287 -0.076 0.000 0.793 229 K CB 2.189 34.656 32.500 -0.054 0.000 1.211 229 K HN 0.485 nan 8.250 nan 0.000 0.426 230 I N 1.694 122.107 120.570 -0.261 0.000 2.493 230 I HA 0.272 4.441 4.170 -0.001 0.000 0.298 230 I C -0.185 175.767 176.117 -0.275 0.000 0.998 230 I CA -0.339 60.703 61.300 -0.430 0.000 1.137 230 I CB 1.638 39.292 38.000 -0.577 0.000 1.310 230 I HN 0.415 nan 8.210 nan 0.000 0.445 231 E N 4.552 124.613 120.200 -0.230 0.000 2.246 231 E HA 0.545 4.894 4.350 -0.001 0.000 0.266 231 E C -1.492 175.069 176.600 -0.065 0.000 0.880 231 E CA -0.737 55.632 56.400 -0.051 0.000 0.762 231 E CB 2.810 32.576 29.700 0.111 0.000 1.180 231 E HN 0.185 nan 8.360 nan 0.000 0.416 232 V N 3.476 123.330 119.914 -0.100 0.000 2.313 232 V HA 0.185 4.304 4.120 -0.001 0.000 0.278 232 V C -1.018 174.912 176.094 -0.273 0.000 1.017 232 V CA -0.741 61.467 62.300 -0.153 0.000 0.823 232 V CB 0.555 32.302 31.823 -0.127 0.000 1.010 232 V HN 0.628 nan 8.190 nan 0.000 0.443 233 H N 5.203 123.945 119.070 -0.546 0.000 2.690 233 H HA 0.581 5.137 4.556 -0.000 0.000 0.289 233 H C -0.203 174.844 175.328 -0.468 0.000 1.089 233 H CA -0.155 55.550 56.048 -0.572 0.000 1.299 233 H CB 0.566 29.719 29.762 -1.015 0.000 1.405 233 H HN 0.489 nan 8.280 nan 0.000 0.463 234 L N 2.347 123.441 121.223 -0.216 0.000 2.358 234 L HA 0.661 5.001 4.340 -0.001 0.000 0.268 234 L C 0.263 177.149 176.870 0.026 0.000 1.032 234 L CA -0.866 53.861 54.840 -0.189 0.000 0.805 234 L CB 1.776 43.513 42.059 -0.537 0.000 1.253 234 L HN 0.628 nan 8.230 nan 0.000 0.452 235 T N -2.755 111.893 114.554 0.157 0.000 2.956 235 T HA 0.469 4.818 4.350 -0.001 0.000 0.312 235 T C -0.407 174.427 174.700 0.222 0.000 1.151 235 T CA -0.798 61.408 62.100 0.177 0.000 1.024 235 T CB 1.658 70.594 68.868 0.113 0.000 1.140 235 T HN 0.677 nan 8.240 nan 0.000 0.473 236 T N -0.000 114.634 114.554 0.134 0.000 2.899 236 T HA 0.415 4.764 4.350 -0.001 0.000 0.284 236 T C 1.300 176.024 174.700 0.041 0.000 1.004 236 T CA -0.794 61.328 62.100 0.037 0.000 1.043 236 T CB 1.801 70.650 68.868 -0.032 0.000 1.013 236 T HN 0.868 nan 8.240 nan 0.000 0.518 237 K N 1.595 122.008 120.400 0.022 0.000 2.001 237 K HA -0.245 4.074 4.320 -0.001 0.000 0.214 237 K C 1.916 178.530 176.600 0.024 0.000 1.050 237 K CA 2.557 58.862 56.287 0.030 0.000 0.934 237 K CB -0.342 32.171 32.500 0.022 0.000 0.718 237 K HN 0.848 nan 8.250 nan 0.000 0.443 238 N N -1.433 117.274 118.700 0.012 0.000 2.368 238 N HA 0.151 4.890 4.740 -0.001 0.000 0.176 238 N C 0.528 176.045 175.510 0.012 0.000 1.021 238 N CA 0.589 53.645 53.050 0.011 0.000 0.888 238 N CB 0.740 39.229 38.487 0.003 0.000 0.995 238 N HN 0.378 nan 8.380 nan 0.000 0.437 239 G N 0.000 108.805 108.800 0.009 0.000 5.446 239 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 239 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 239 G CA 0.000 45.107 45.100 0.012 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925