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 1mej_1_C DATA FIRST_RESID 0 DATA SEQUENCE RILVAVLISG TGSNLQALID STREPNSSAQ IDIVISNKAA VAGLDKAERA DATA SEQUENCE GIPTRVINHK LYKNRVEFDS AIDLVLEEFS IDIVCLAGFM RILSGPFVQK DATA SEQUENCE WNGKMLNIHP SLLPSFKGSN AHEQALETGV TVTGCTVHFV AEDVDAGQII DATA SEQUENCE LQEAVPVKRG DTVATLSERV KLAEHKIFPA ALQLVASGTV QLGENGKICW DATA SEQUENCE V 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.305 176.300 0.008 0.000 0.893 0 R CA 0.000 56.102 56.100 0.003 0.000 0.921 0 R CB 0.000 30.301 30.300 0.002 0.000 0.687 1 I N 4.695 125.269 120.570 0.008 0.000 2.496 1 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 1 I C 0.136 176.263 176.117 0.017 0.000 1.080 1 I CA 0.107 61.417 61.300 0.015 0.000 1.404 1 I CB 0.764 38.773 38.000 0.015 0.000 1.403 1 I HN 0.347 nan 8.210 nan 0.000 0.539 2 L N 6.759 128.001 121.223 0.031 0.000 2.276 2 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 2 L C -0.409 176.478 176.870 0.029 0.000 1.061 2 L CA -0.684 54.177 54.840 0.036 0.000 0.807 2 L CB 0.811 42.906 42.059 0.061 0.000 1.177 2 L HN 0.273 nan 8.230 nan 0.000 0.429 3 V N 2.102 122.014 119.914 -0.004 0.000 2.715 3 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 3 V C 0.074 176.121 176.094 -0.078 0.000 1.054 3 V CA -0.611 61.665 62.300 -0.039 0.000 0.928 3 V CB 1.850 33.634 31.823 -0.064 0.000 1.007 3 V HN 0.873 nan 8.190 nan 0.000 0.437 4 A N 3.435 126.183 122.820 -0.121 0.000 2.343 4 A HA 0.858 5.178 4.320 -0.000 0.000 0.316 4 A C -0.984 176.484 177.584 -0.194 0.000 1.104 4 A CA -0.542 51.390 52.037 -0.176 0.000 0.768 4 A CB 1.613 20.481 19.000 -0.219 0.000 1.213 4 A HN 0.666 nan 8.150 nan 0.000 0.456 5 V N 3.662 123.464 119.914 -0.187 0.000 2.417 5 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 5 V C -0.234 175.745 176.094 -0.192 0.000 1.024 5 V CA -0.343 61.852 62.300 -0.175 0.000 0.861 5 V CB 1.213 32.948 31.823 -0.146 0.000 0.985 5 V HN 0.754 nan 8.190 nan 0.000 0.436 6 L N 6.589 127.671 121.223 -0.236 0.000 2.317 6 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 6 L C -0.266 176.546 176.870 -0.095 0.000 1.024 6 L CA -0.462 54.180 54.840 -0.329 0.000 0.810 6 L CB 1.508 43.057 42.059 -0.850 0.000 1.240 6 L HN 0.688 nan 8.230 nan 0.000 0.427 7 I N -1.264 119.352 120.570 0.075 0.000 3.191 7 I HA 0.583 4.753 4.170 -0.000 0.000 0.313 7 I C -0.200 176.089 176.117 0.286 0.000 1.193 7 I CA -0.562 60.856 61.300 0.197 0.000 0.968 7 I CB 2.486 40.541 38.000 0.093 0.000 1.262 7 I HN 0.424 nan 8.210 nan 0.000 0.456 8 S N 0.491 116.305 115.700 0.189 0.000 2.679 8 S HA 0.498 4.968 4.470 -0.000 0.000 0.258 8 S C 0.378 175.020 174.600 0.071 0.000 1.068 8 S CA 0.150 58.419 58.200 0.115 0.000 1.115 8 S CB 1.179 64.396 63.200 0.030 0.000 1.078 8 S HN 1.028 nan 8.310 nan 0.000 0.603 9 G N 1.782 110.624 108.800 0.071 0.000 3.366 9 G HA2 0.318 4.278 3.960 -0.000 0.000 0.179 9 G HA3 0.318 4.278 3.960 -0.000 0.000 0.179 9 G C 0.952 175.880 174.900 0.047 0.000 1.143 9 G CA 0.510 45.640 45.100 0.051 0.000 0.810 9 G HN 0.201 nan 8.290 nan 0.000 0.697 10 T N -1.929 112.651 114.554 0.044 0.000 2.915 10 T HA 0.285 4.635 4.350 -0.000 0.000 0.269 10 T C 1.813 176.536 174.700 0.038 0.000 1.071 10 T CA 1.419 63.541 62.100 0.038 0.000 1.132 10 T CB -0.398 68.492 68.868 0.037 0.000 0.878 10 T HN 2.270 nan 8.240 nan 0.000 0.479 11 G N 1.237 110.067 108.800 0.050 0.000 2.212 11 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.255 11 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.255 11 G C 0.856 175.782 174.900 0.044 0.000 1.062 11 G CA 0.783 45.909 45.100 0.043 0.000 0.815 11 G HN 1.102 nan 8.290 nan 0.000 0.497 12 S N -0.798 114.949 115.700 0.078 0.000 2.447 12 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 12 S C 1.811 176.488 174.600 0.128 0.000 1.006 12 S CA 1.293 59.560 58.200 0.113 0.000 0.957 12 S CB -0.059 63.240 63.200 0.165 0.000 0.773 12 S HN 0.536 nan 8.310 nan 0.000 0.507 13 N N 0.969 119.748 118.700 0.131 0.000 2.405 13 N HA 0.144 4.884 4.740 -0.000 0.000 0.175 13 N C 1.539 177.028 175.510 -0.034 0.000 1.051 13 N CA 0.512 53.641 53.050 0.130 0.000 0.899 13 N CB -0.313 38.342 38.487 0.281 0.000 1.000 13 N HN 0.306 nan 8.380 nan 0.000 0.451 14 L N 2.190 123.390 121.223 -0.038 0.000 1.990 14 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 14 L C 2.409 179.210 176.870 -0.115 0.000 1.072 14 L CA 1.911 56.700 54.840 -0.085 0.000 0.755 14 L CB -0.838 41.190 42.059 -0.052 0.000 0.889 14 L HN 0.014 nan 8.230 nan 0.000 0.432 15 Q N -0.398 119.333 119.800 -0.114 0.000 2.084 15 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 15 Q C 2.142 178.047 176.000 -0.158 0.000 0.978 15 Q CA 2.104 57.833 55.803 -0.123 0.000 0.844 15 Q CB -0.506 28.164 28.738 -0.113 0.000 0.898 15 Q HN 0.632 nan 8.270 nan 0.000 0.426 16 A N -0.185 122.494 122.820 -0.235 0.000 1.933 16 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 16 A C 2.062 179.556 177.584 -0.151 0.000 1.175 16 A CA 1.295 53.199 52.037 -0.222 0.000 0.628 16 A CB -0.629 18.182 19.000 -0.316 0.000 0.814 16 A HN 0.445 nan 8.150 nan 0.000 0.444 17 L N -0.720 120.397 121.223 -0.177 0.000 2.072 17 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 17 L C 2.444 179.229 176.870 -0.143 0.000 1.079 17 L CA 0.982 55.704 54.840 -0.198 0.000 0.752 17 L CB -0.464 41.418 42.059 -0.296 0.000 0.906 17 L HN 0.363 nan 8.230 nan 0.000 0.436 18 I N -0.037 120.460 120.570 -0.123 0.000 2.179 18 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 18 I C 2.126 178.199 176.117 -0.073 0.000 1.088 18 I CA 1.260 62.506 61.300 -0.091 0.000 1.357 18 I CB -0.416 37.538 38.000 -0.078 0.000 1.051 18 I HN 0.297 nan 8.210 nan 0.000 0.409 19 D N 0.586 120.942 120.400 -0.075 0.000 2.117 19 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 19 D C 2.375 178.646 176.300 -0.047 0.000 0.987 19 D CA 1.950 55.916 54.000 -0.056 0.000 0.829 19 D CB -0.242 40.524 40.800 -0.057 0.000 0.961 19 D HN 0.387 nan 8.370 nan 0.000 0.460 20 S N -0.443 115.224 115.700 -0.055 0.000 2.406 20 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 20 S C 2.013 176.588 174.600 -0.043 0.000 1.020 20 S CA 1.481 59.656 58.200 -0.042 0.000 0.965 20 S CB -0.438 62.736 63.200 -0.043 0.000 0.798 20 S HN 0.158 nan 8.310 nan 0.000 0.488 21 T N 1.044 115.565 114.554 -0.056 0.000 3.072 21 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 21 T C 1.279 175.958 174.700 -0.036 0.000 1.127 21 T CA 0.466 62.535 62.100 -0.050 0.000 1.107 21 T CB -0.344 68.485 68.868 -0.065 0.000 0.910 21 T HN 0.432 nan 8.240 nan 0.000 0.513 22 R N 1.195 121.675 120.500 -0.034 0.000 2.586 22 R HA 0.302 4.642 4.340 -0.000 0.000 0.306 22 R C -0.034 176.255 176.300 -0.019 0.000 1.079 22 R CA -0.098 55.987 56.100 -0.025 0.000 1.083 22 R CB 0.524 30.808 30.300 -0.026 0.000 1.306 22 R HN 0.520 nan 8.270 nan 0.000 0.567 23 E N -0.096 120.093 120.200 -0.017 0.000 2.239 23 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 23 E C -1.751 174.844 176.600 -0.008 0.000 1.016 23 E CA -2.086 54.307 56.400 -0.012 0.000 0.882 23 E CB 1.051 30.745 29.700 -0.010 0.000 1.190 23 E HN -0.171 nan 8.360 nan 0.000 0.415 24 P HA -0.153 nan 4.420 nan 0.000 0.213 24 P C -0.125 177.174 177.300 -0.002 0.000 1.170 24 P CA 1.333 64.431 63.100 -0.003 0.000 0.902 24 P CB 0.137 31.836 31.700 -0.001 0.000 0.789 25 N N -0.938 117.761 118.700 -0.001 0.000 2.802 25 N HA 0.131 4.871 4.740 -0.000 0.000 0.288 25 N C -0.431 175.077 175.510 -0.003 0.000 1.268 25 N CA 0.045 53.095 53.050 -0.000 0.000 1.035 25 N CB -0.304 38.185 38.487 0.004 0.000 1.353 25 N HN -0.022 nan 8.380 nan 0.000 0.522 26 S N -0.894 114.802 115.700 -0.007 0.000 2.508 26 S HA 0.298 4.768 4.470 -0.000 0.000 0.284 26 S C 0.916 175.509 174.600 -0.010 0.000 1.192 26 S CA -0.602 57.592 58.200 -0.011 0.000 1.070 26 S CB 0.784 63.974 63.200 -0.017 0.000 1.004 26 S HN 0.232 nan 8.310 nan 0.000 0.493 27 S N 2.928 118.621 115.700 -0.012 0.000 2.575 27 S HA 0.462 4.932 4.470 -0.000 0.000 0.215 27 S C 0.415 175.009 174.600 -0.010 0.000 0.966 27 S CA 0.180 58.374 58.200 -0.009 0.000 0.911 27 S CB 0.097 63.292 63.200 -0.009 0.000 0.780 27 S HN 0.879 nan 8.310 nan 0.000 0.514 28 A N 1.486 124.297 122.820 -0.016 0.000 2.569 28 A HA 0.793 5.113 4.320 -0.000 0.000 0.290 28 A C -1.367 176.204 177.584 -0.023 0.000 1.136 28 A CA -0.932 51.094 52.037 -0.018 0.000 0.710 28 A CB 1.291 20.276 19.000 -0.024 0.000 1.303 28 A HN 0.272 nan 8.150 nan 0.000 0.413 29 Q N 0.145 119.933 119.800 -0.020 0.000 2.340 29 Q HA 0.689 5.029 4.340 -0.000 0.000 0.276 29 Q C -1.778 174.206 176.000 -0.026 0.000 1.048 29 Q CA -0.607 55.182 55.803 -0.023 0.000 0.832 29 Q CB 1.460 30.192 28.738 -0.009 0.000 1.373 29 Q HN 0.578 nan 8.270 nan 0.000 0.409 30 I N 2.877 123.423 120.570 -0.040 0.000 2.337 30 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 30 I C -0.227 175.873 176.117 -0.028 0.000 1.046 30 I CA -0.209 61.060 61.300 -0.051 0.000 1.324 30 I CB 0.837 38.791 38.000 -0.077 0.000 1.409 30 I HN 0.735 nan 8.210 nan 0.000 0.494 31 D N 5.868 126.260 120.400 -0.013 0.000 2.360 31 D HA 0.361 5.001 4.640 -0.000 0.000 0.210 31 D C 0.039 176.324 176.300 -0.026 0.000 1.047 31 D CA 0.610 54.632 54.000 0.036 0.000 0.854 31 D CB 0.904 41.779 40.800 0.125 0.000 0.936 31 D HN 0.394 nan 8.370 nan 0.000 0.514 32 I N -0.398 120.089 120.570 -0.138 0.000 2.800 32 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 32 I C -1.973 174.010 176.117 -0.223 0.000 1.538 32 I CA -0.707 60.431 61.300 -0.270 0.000 1.010 32 I CB 1.871 39.490 38.000 -0.634 0.000 1.381 32 I HN -0.459 nan 8.210 nan 0.000 0.462 33 V N 7.145 126.940 119.914 -0.198 0.000 2.531 33 V HA 0.566 4.686 4.120 -0.000 0.000 0.301 33 V C -0.407 175.601 176.094 -0.143 0.000 1.034 33 V CA -0.368 61.841 62.300 -0.151 0.000 0.865 33 V CB 1.826 33.591 31.823 -0.097 0.000 0.995 33 V HN 0.415 nan 8.190 nan 0.000 0.424 34 I N 3.253 123.739 120.570 -0.141 0.000 2.509 34 I HA 0.609 4.779 4.170 -0.000 0.000 0.293 34 I C -0.150 175.956 176.117 -0.019 0.000 1.020 34 I CA -0.271 60.969 61.300 -0.100 0.000 1.088 34 I CB 2.245 40.151 38.000 -0.156 0.000 1.267 34 I HN 0.614 nan 8.210 nan 0.000 0.430 35 S N 3.704 119.440 115.700 0.059 0.000 2.526 35 S HA 0.323 4.793 4.470 -0.000 0.000 0.293 35 S C 0.372 175.106 174.600 0.225 0.000 1.092 35 S CA -0.822 57.467 58.200 0.147 0.000 0.980 35 S CB 1.134 64.395 63.200 0.102 0.000 1.048 35 S HN 0.757 nan 8.310 nan 0.000 0.483 36 N N 2.995 121.882 118.700 0.312 0.000 2.336 36 N HA 0.115 4.855 4.740 -0.000 0.000 0.189 36 N C -0.543 175.106 175.510 0.231 0.000 1.113 36 N CA -0.099 53.156 53.050 0.341 0.000 0.858 36 N CB 0.098 38.788 38.487 0.338 0.000 0.970 36 N HN 0.443 nan 8.380 nan 0.000 0.471 37 K N 0.261 120.756 120.400 0.159 0.000 2.427 37 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 37 K C -1.006 175.640 176.600 0.077 0.000 0.931 37 K CA -0.755 55.594 56.287 0.104 0.000 0.793 37 K CB 2.656 35.204 32.500 0.081 0.000 1.211 37 K HN 0.083 nan 8.250 nan 0.000 0.426 38 A N 1.350 124.203 122.820 0.055 0.000 2.351 38 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 38 A C 0.870 178.473 177.584 0.033 0.000 1.087 38 A CA 0.679 52.742 52.037 0.042 0.000 0.798 38 A CB 0.007 19.025 19.000 0.030 0.000 1.033 38 A HN 1.157 nan 8.150 nan 0.000 0.488 39 A N -0.310 122.527 122.820 0.028 0.000 2.945 39 A HA -0.103 4.217 4.320 -0.000 0.000 0.263 39 A C 0.801 178.399 177.584 0.023 0.000 1.293 39 A CA 1.115 53.165 52.037 0.022 0.000 0.944 39 A CB -2.923 16.087 19.000 0.017 0.000 1.093 39 A HN 2.397 nan 8.150 nan 0.000 0.786 40 V N -3.426 116.506 119.914 0.029 0.000 2.775 40 V HA 0.686 4.806 4.120 -0.000 0.000 0.299 40 V C 1.615 177.724 176.094 0.024 0.000 1.062 40 V CA 0.307 62.624 62.300 0.029 0.000 1.063 40 V CB 0.803 32.650 31.823 0.039 0.000 0.994 40 V HN 1.672 nan 8.190 nan 0.000 0.483 41 A N 3.243 126.076 122.820 0.022 0.000 2.076 41 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 41 A C 2.135 179.728 177.584 0.016 0.000 1.160 41 A CA 1.872 53.919 52.037 0.017 0.000 0.653 41 A CB -1.213 17.797 19.000 0.017 0.000 0.801 41 A HN 1.483 nan 8.150 nan 0.000 0.455 42 G N -0.146 108.667 108.800 0.021 0.000 2.432 42 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 42 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 42 G C 1.469 176.373 174.900 0.006 0.000 1.135 42 G CA 0.978 46.088 45.100 0.016 0.000 0.767 42 G HN 0.476 nan 8.290 nan 0.000 0.550 43 L N 0.432 121.662 121.223 0.011 0.000 2.093 43 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 43 L C 2.442 179.313 176.870 0.001 0.000 1.085 43 L CA 1.093 55.936 54.840 0.005 0.000 0.755 43 L CB -0.314 41.752 42.059 0.013 0.000 0.904 43 L HN 0.091 nan 8.230 nan 0.000 0.435 44 D N 0.348 120.750 120.400 0.004 0.000 2.144 44 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 44 D C 2.154 178.452 176.300 -0.003 0.000 0.984 44 D CA 1.136 55.137 54.000 0.002 0.000 0.834 44 D CB -0.019 40.784 40.800 0.004 0.000 0.955 44 D HN 0.333 nan 8.370 nan 0.000 0.465 45 K N 0.823 121.220 120.400 -0.006 0.000 2.057 45 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 45 K C 2.190 178.779 176.600 -0.019 0.000 1.049 45 K CA 1.118 57.397 56.287 -0.013 0.000 0.931 45 K CB -0.047 32.444 32.500 -0.015 0.000 0.714 45 K HN 0.008 nan 8.250 nan 0.000 0.440 46 A N 1.617 124.424 122.820 -0.021 0.000 1.898 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 46 A C 1.923 179.496 177.584 -0.018 0.000 1.181 46 A CA 1.461 53.482 52.037 -0.027 0.000 0.620 46 A CB -0.385 18.595 19.000 -0.034 0.000 0.819 46 A HN 0.273 nan 8.150 nan 0.000 0.442 47 E N -0.562 119.631 120.200 -0.011 0.000 2.110 47 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 47 E C 2.253 178.850 176.600 -0.004 0.000 0.988 47 E CA 0.998 57.395 56.400 -0.005 0.000 0.804 47 E CB -0.119 29.581 29.700 -0.000 0.000 0.745 47 E HN 0.492 nan 8.360 nan 0.000 0.458 48 R N -0.167 120.329 120.500 -0.006 0.000 2.189 48 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 48 R C 1.802 178.097 176.300 -0.009 0.000 1.074 48 R CA 0.885 56.982 56.100 -0.006 0.000 0.991 48 R CB 0.064 30.360 30.300 -0.007 0.000 0.883 48 R HN 0.046 nan 8.270 nan 0.000 0.457 49 A N -0.064 122.748 122.820 -0.013 0.000 2.251 49 A HA 0.242 4.562 4.320 -0.000 0.000 0.209 49 A C 1.218 178.795 177.584 -0.011 0.000 1.187 49 A CA 0.610 52.638 52.037 -0.015 0.000 0.823 49 A CB 0.092 19.077 19.000 -0.024 0.000 0.846 49 A HN 0.393 nan 8.150 nan 0.000 0.486 50 G N -0.573 108.223 108.800 -0.005 0.000 2.147 50 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 50 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 50 G C -0.001 174.901 174.900 0.005 0.000 1.005 50 G CA 0.398 45.499 45.100 0.001 0.000 0.713 50 G HN 0.499 nan 8.290 nan 0.000 0.515 51 I N 0.826 121.393 120.570 -0.004 0.000 2.392 51 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 51 I C -1.908 174.205 176.117 -0.006 0.000 0.985 51 I CA -2.580 58.717 61.300 -0.006 0.000 1.221 51 I CB 1.699 39.682 38.000 -0.028 0.000 1.366 51 I HN -0.155 nan 8.210 nan 0.000 0.467 52 P HA 0.108 nan 4.420 nan 0.000 0.269 52 P C -0.668 176.598 177.300 -0.057 0.000 1.209 52 P CA -0.051 63.054 63.100 0.009 0.000 0.776 52 P CB 0.578 32.327 31.700 0.082 0.000 0.876 53 T N 0.426 114.956 114.554 -0.040 0.000 2.906 53 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 53 T C -0.664 174.010 174.700 -0.043 0.000 1.075 53 T CA -1.036 61.031 62.100 -0.056 0.000 1.005 53 T CB 1.681 70.534 68.868 -0.025 0.000 1.136 53 T HN 0.144 nan 8.240 nan 0.000 0.498 54 R N 0.706 121.177 120.500 -0.048 0.000 2.584 54 R HA 0.608 4.947 4.340 -0.000 0.000 0.276 54 R C -1.766 174.542 176.300 0.015 0.000 1.046 54 R CA -0.699 55.391 56.100 -0.016 0.000 0.906 54 R CB 2.357 32.631 30.300 -0.043 0.000 1.215 54 R HN 0.622 nan 8.270 nan 0.000 0.449 55 V N 4.605 124.549 119.914 0.049 0.000 2.384 55 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 55 V C 0.090 176.259 176.094 0.125 0.000 1.020 55 V CA -0.560 61.791 62.300 0.085 0.000 0.850 55 V CB 1.753 33.621 31.823 0.075 0.000 0.987 55 V HN 0.547 nan 8.190 nan 0.000 0.436 56 I N 4.566 125.248 120.570 0.187 0.000 2.464 56 I HA 0.312 4.482 4.170 -0.000 0.000 0.277 56 I C 0.016 176.379 176.117 0.411 0.000 1.040 56 I CA -0.505 60.964 61.300 0.282 0.000 1.153 56 I CB 1.306 39.442 38.000 0.226 0.000 1.274 56 I HN 0.484 nan 8.210 nan 0.000 0.469 57 N N 5.686 124.574 118.700 0.314 0.000 2.416 57 N HA -0.067 4.673 4.740 -0.000 0.000 0.271 57 N C 1.480 177.144 175.510 0.257 0.000 1.245 57 N CA 0.198 53.373 53.050 0.208 0.000 0.940 57 N CB 0.469 39.000 38.487 0.074 0.000 1.175 57 N HN 0.493 nan 8.380 nan 0.000 0.483 58 H N 2.851 121.940 119.070 0.031 0.000 2.543 58 H HA 0.003 4.559 4.556 -0.000 0.000 0.286 58 H C 0.272 175.587 175.328 -0.022 0.000 1.037 58 H CA 0.679 56.593 56.048 -0.223 0.000 1.250 58 H CB 0.389 29.562 29.762 -0.981 0.000 1.373 58 H HN 0.340 nan 8.280 nan 0.000 0.580 59 K N 1.122 121.251 120.400 -0.450 0.000 2.365 59 K HA 0.083 4.403 4.320 -0.000 0.000 0.199 59 K C 1.963 178.480 176.600 -0.137 0.000 1.045 59 K CA 0.212 56.308 56.287 -0.318 0.000 0.962 59 K CB 0.129 32.435 32.500 -0.324 0.000 0.759 59 K HN 0.426 nan 8.250 nan 0.000 0.469 60 L N 0.126 121.279 121.223 -0.116 0.000 2.612 60 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 60 L C -0.035 176.544 176.870 -0.485 0.000 1.140 60 L CA -0.013 54.659 54.840 -0.281 0.000 0.896 60 L CB -0.296 41.553 42.059 -0.350 0.000 1.065 60 L HN -0.032 nan 8.230 nan 0.000 0.447 61 Y N -1.110 119.208 120.300 0.030 0.000 2.598 61 Y HA 0.299 4.849 4.550 -0.000 0.000 0.340 61 Y C 1.104 177.028 175.900 0.041 0.000 1.038 61 Y CA -1.030 57.110 58.100 0.066 0.000 1.100 61 Y CB 1.281 39.829 38.460 0.147 0.000 1.281 61 Y HN -0.241 nan 8.280 nan 0.000 0.488 62 K N 0.642 121.167 120.400 0.209 0.000 2.137 62 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 62 K C -0.158 176.512 176.600 0.116 0.000 1.052 62 K CA 0.955 57.315 56.287 0.121 0.000 0.961 62 K CB 0.106 32.664 32.500 0.096 0.000 0.741 62 K HN 0.766 nan 8.250 nan 0.000 0.452 63 N N -1.475 117.315 118.700 0.149 0.000 3.106 63 N HA 0.204 4.944 4.740 -0.000 0.000 0.253 63 N C -0.091 175.496 175.510 0.128 0.000 1.506 63 N CA -0.875 52.241 53.050 0.110 0.000 0.876 63 N CB 1.129 39.667 38.487 0.084 0.000 1.452 63 N HN -0.301 nan 8.380 nan 0.000 0.542 64 R N -0.155 120.403 120.500 0.097 0.000 2.105 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 64 R C 1.885 178.253 176.300 0.113 0.000 1.135 64 R CA 1.762 57.931 56.100 0.115 0.000 0.967 64 R CB -0.434 29.911 30.300 0.075 0.000 0.861 64 R HN 0.391 nan 8.270 nan 0.000 0.442 65 V N 0.943 120.911 119.914 0.091 0.000 2.343 65 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 65 V C 2.020 178.152 176.094 0.062 0.000 1.051 65 V CA 1.842 64.190 62.300 0.079 0.000 1.036 65 V CB -0.437 31.433 31.823 0.080 0.000 0.654 65 V HN 0.354 nan 8.190 nan 0.000 0.451 66 E N -0.646 119.605 120.200 0.086 0.000 2.077 66 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 66 E C 2.030 178.546 176.600 -0.139 0.000 0.989 66 E CA 1.522 57.969 56.400 0.079 0.000 0.800 66 E CB -0.207 29.632 29.700 0.232 0.000 0.746 66 E HN 0.610 nan 8.360 nan 0.000 0.452 67 F N 2.378 122.121 119.950 -0.344 0.000 2.102 67 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 67 F C 1.635 177.210 175.800 -0.374 0.000 1.105 67 F CA 1.651 59.286 58.000 -0.609 0.000 1.239 67 F CB -0.245 38.583 39.000 -0.287 0.000 0.991 67 F HN -0.100 nan 8.300 nan 0.000 0.474 68 D N -0.181 120.002 120.400 -0.362 0.000 2.149 68 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 68 D C 2.484 178.662 176.300 -0.202 0.000 0.990 68 D CA 1.577 55.311 54.000 -0.444 0.000 0.839 68 D CB -0.475 40.185 40.800 -0.233 0.000 0.948 68 D HN 0.271 nan 8.370 nan 0.000 0.460 69 S N 0.087 115.730 115.700 -0.096 0.000 2.383 69 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 69 S C 2.072 176.645 174.600 -0.046 0.000 1.026 69 S CA 0.963 59.165 58.200 0.003 0.000 0.981 69 S CB -0.173 63.045 63.200 0.030 0.000 0.818 69 S HN 0.375 nan 8.310 nan 0.000 0.472 70 A N 1.439 124.153 122.820 -0.177 0.000 1.933 70 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 70 A C 2.042 179.544 177.584 -0.136 0.000 1.175 70 A CA 1.126 53.083 52.037 -0.134 0.000 0.628 70 A CB -0.660 18.207 19.000 -0.222 0.000 0.814 70 A HN 0.488 nan 8.150 nan 0.000 0.444 71 I N -0.565 119.837 120.570 -0.280 0.000 2.252 71 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 71 I C 2.226 178.341 176.117 -0.002 0.000 1.102 71 I CA 1.851 63.016 61.300 -0.224 0.000 1.385 71 I CB -0.380 37.354 38.000 -0.444 0.000 1.064 71 I HN 0.323 nan 8.210 nan 0.000 0.414 72 D N 0.757 121.242 120.400 0.142 0.000 2.178 72 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 72 D C 2.001 178.398 176.300 0.163 0.000 0.980 72 D CA 0.829 54.981 54.000 0.253 0.000 0.842 72 D CB 0.072 41.060 40.800 0.313 0.000 0.948 72 D HN 0.103 nan 8.370 nan 0.000 0.472 73 L N -0.301 120.985 121.223 0.104 0.000 2.083 73 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 73 L C 2.131 179.071 176.870 0.117 0.000 1.083 73 L CA 1.276 56.174 54.840 0.097 0.000 0.752 73 L CB -0.347 41.757 42.059 0.076 0.000 0.899 73 L HN -0.005 nan 8.230 nan 0.000 0.433 74 V N -0.720 119.255 119.914 0.102 0.000 2.453 74 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 74 V C 2.455 178.657 176.094 0.179 0.000 1.048 74 V CA 1.547 63.930 62.300 0.139 0.000 1.049 74 V CB -0.438 31.408 31.823 0.039 0.000 0.672 74 V HN 0.389 nan 8.190 nan 0.000 0.457 75 L N -0.442 120.850 121.223 0.116 0.000 2.083 75 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 75 L C 2.743 179.756 176.870 0.239 0.000 1.083 75 L CA 1.315 56.239 54.840 0.139 0.000 0.752 75 L CB -0.593 41.531 42.059 0.109 0.000 0.899 75 L HN 0.331 nan 8.230 nan 0.000 0.433 76 E N 0.074 120.403 120.200 0.215 0.000 2.072 76 E HA -0.251 4.098 4.350 -0.000 0.000 0.191 76 E C 1.969 178.656 176.600 0.144 0.000 0.985 76 E CA 0.951 57.449 56.400 0.163 0.000 0.801 76 E CB -0.110 29.657 29.700 0.112 0.000 0.750 76 E HN 0.486 nan 8.360 nan 0.000 0.452 77 E N -0.336 119.965 120.200 0.169 0.000 2.171 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 77 E C 0.894 177.516 176.600 0.036 0.000 0.997 77 E CA 0.815 57.280 56.400 0.109 0.000 0.810 77 E CB -0.027 29.772 29.700 0.166 0.000 0.738 77 E HN 0.133 nan 8.360 nan 0.000 0.467 78 F N 0.353 120.320 119.950 0.029 0.000 2.660 78 F HA 0.214 4.741 4.527 -0.000 0.000 0.302 78 F C 0.670 176.488 175.800 0.030 0.000 1.103 78 F CA 0.112 58.125 58.000 0.022 0.000 1.340 78 F CB 0.433 39.439 39.000 0.011 0.000 1.048 78 F HN -0.221 nan 8.300 nan 0.000 0.551 79 S N 1.175 116.973 115.700 0.163 0.000 3.559 79 S HA -0.173 4.297 4.470 -0.000 0.000 0.369 79 S C 0.337 175.024 174.600 0.146 0.000 0.987 79 S CA -0.124 58.146 58.200 0.117 0.000 1.187 79 S CB -1.751 61.484 63.200 0.058 0.000 0.914 79 S HN 0.113 nan 8.310 nan 0.000 0.480 80 I N 1.791 122.483 120.570 0.203 0.000 2.634 80 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 80 I C 1.515 177.787 176.117 0.259 0.000 1.124 80 I CA 0.184 61.603 61.300 0.199 0.000 1.417 80 I CB 0.529 38.621 38.000 0.154 0.000 1.396 80 I HN 0.218 nan 8.210 nan 0.000 0.571 81 D N 4.994 125.509 120.400 0.191 0.000 2.431 81 D HA 0.275 4.915 4.640 -0.000 0.000 0.235 81 D C 0.511 176.967 176.300 0.261 0.000 0.980 81 D CA 1.027 55.138 54.000 0.185 0.000 0.912 81 D CB 1.071 41.927 40.800 0.094 0.000 1.056 81 D HN 0.334 nan 8.370 nan 0.000 0.494 82 I N 0.985 121.658 120.570 0.171 0.000 2.647 82 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 82 I C -0.874 175.239 176.117 -0.006 0.000 1.078 82 I CA -0.868 60.509 61.300 0.129 0.000 1.048 82 I CB 3.279 41.326 38.000 0.078 0.000 1.239 82 I HN -0.375 nan 8.210 nan 0.000 0.421 83 V N 4.095 123.971 119.914 -0.063 0.000 2.495 83 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 83 V C -0.695 175.347 176.094 -0.088 0.000 1.031 83 V CA -0.496 61.689 62.300 -0.192 0.000 0.871 83 V CB 1.802 33.376 31.823 -0.416 0.000 0.988 83 V HN 0.787 nan 8.190 nan 0.000 0.432 84 C N 5.838 125.079 119.300 -0.098 0.000 2.345 84 C HA 0.599 5.059 4.460 -0.000 0.000 0.323 84 C C -0.026 174.969 174.990 0.009 0.000 1.276 84 C CA -0.866 58.155 59.018 0.004 0.000 1.543 84 C CB 0.644 28.327 27.740 -0.095 0.000 2.211 84 C HN 0.720 nan 8.230 nan 0.000 0.493 85 L N 3.576 124.862 121.223 0.105 0.000 2.255 85 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 85 L C 0.466 177.465 176.870 0.215 0.000 1.046 85 L CA 0.011 54.897 54.840 0.077 0.000 0.816 85 L CB 0.744 42.851 42.059 0.080 0.000 1.197 85 L HN 0.814 nan 8.230 nan 0.000 0.427 86 A N 2.762 125.700 122.820 0.198 0.000 2.802 86 A HA 0.610 4.930 4.320 -0.000 0.000 0.344 86 A C 0.856 178.552 177.584 0.188 0.000 1.215 86 A CA 0.098 52.286 52.037 0.253 0.000 0.821 86 A CB 0.384 19.515 19.000 0.220 0.000 1.099 86 A HN 0.991 nan 8.150 nan 0.000 0.479 87 G N 0.255 109.160 108.800 0.175 0.000 2.149 87 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 87 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 87 G C -0.170 174.837 174.900 0.179 0.000 1.018 87 G CA 0.143 45.328 45.100 0.141 0.000 0.728 87 G HN 1.129 nan 8.290 nan 0.000 0.508 88 F N 2.155 122.122 119.950 0.028 0.000 2.413 88 F HA 0.644 5.171 4.527 -0.000 0.000 0.359 88 F C 0.794 176.593 175.800 -0.002 0.000 1.122 88 F CA -1.498 56.508 58.000 0.011 0.000 1.160 88 F CB 0.514 39.519 39.000 0.007 0.000 1.146 88 F HN 0.050 nan 8.300 nan 0.000 0.514 89 M N 7.617 127.010 119.600 -0.345 0.000 3.512 89 M HA 0.352 4.832 4.480 -0.000 0.000 0.231 89 M C -0.648 175.343 176.300 -0.515 0.000 1.345 89 M CA 0.103 55.209 55.300 -0.323 0.000 1.504 89 M CB -0.846 31.638 32.600 -0.194 0.000 1.074 89 M HN 0.372 nan 8.290 nan 0.000 0.615 90 R N 1.067 121.206 120.500 -0.602 0.000 2.707 90 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 90 R C -0.977 175.191 176.300 -0.219 0.000 1.011 90 R CA -0.743 55.050 56.100 -0.511 0.000 0.893 90 R CB 2.184 32.041 30.300 -0.738 0.000 1.233 90 R HN 0.263 nan 8.270 nan 0.000 0.464 91 I N 3.412 123.907 120.570 -0.126 0.000 2.321 91 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 91 I C 0.570 176.697 176.117 0.018 0.000 0.998 91 I CA -0.703 60.583 61.300 -0.023 0.000 1.227 91 I CB 0.859 38.847 38.000 -0.021 0.000 1.368 91 I HN 0.361 nan 8.210 nan 0.000 0.466 92 L N 5.040 126.300 121.223 0.061 0.000 2.417 92 L HA 0.238 4.577 4.340 -0.000 0.000 0.268 92 L C 1.074 177.992 176.870 0.081 0.000 1.158 92 L CA -0.312 54.556 54.840 0.048 0.000 0.819 92 L CB 0.845 42.940 42.059 0.060 0.000 1.112 92 L HN 0.725 nan 8.230 nan 0.000 0.458 93 S N 0.927 116.675 115.700 0.081 0.000 2.584 93 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 93 S C 1.221 175.918 174.600 0.161 0.000 1.346 93 S CA -0.285 57.983 58.200 0.114 0.000 1.018 93 S CB 1.332 64.599 63.200 0.113 0.000 0.899 93 S HN 0.791 nan 8.310 nan 0.000 0.542 94 G N 1.641 110.515 108.800 0.124 0.000 2.459 94 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 94 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 94 G C -1.007 173.976 174.900 0.138 0.000 1.183 94 G CA 0.824 45.994 45.100 0.118 0.000 0.776 94 G HN 0.672 nan 8.290 nan 0.000 0.552 95 P HA -0.093 nan 4.420 nan 0.000 0.216 95 P C 1.492 178.896 177.300 0.173 0.000 1.150 95 P CA 0.617 63.791 63.100 0.122 0.000 0.837 95 P CB -0.094 31.671 31.700 0.108 0.000 0.786 96 F N -0.153 119.858 119.950 0.101 0.000 2.163 96 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 96 F C 1.955 177.891 175.800 0.227 0.000 1.094 96 F CA 1.154 59.257 58.000 0.171 0.000 1.290 96 F CB -0.686 38.392 39.000 0.129 0.000 1.017 96 F HN -0.322 nan 8.300 nan 0.000 0.483 97 V N 0.539 120.699 119.914 0.409 0.000 2.427 97 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 97 V C 2.379 178.568 176.094 0.158 0.000 1.051 97 V CA 2.179 64.659 62.300 0.300 0.000 1.048 97 V CB -0.782 31.183 31.823 0.236 0.000 0.666 97 V HN 0.471 nan 8.190 nan 0.000 0.456 98 Q N 0.480 120.340 119.800 0.100 0.000 2.046 98 Q HA -0.274 4.066 4.340 -0.000 0.000 0.200 98 Q C 2.384 178.351 176.000 -0.054 0.000 0.975 98 Q CA 2.117 57.934 55.803 0.023 0.000 0.836 98 Q CB -0.178 28.570 28.738 0.016 0.000 0.896 98 Q HN 0.623 nan 8.270 nan 0.000 0.428 99 K N -0.578 119.756 120.400 -0.110 0.000 2.103 99 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 99 K C 0.745 177.050 176.600 -0.492 0.000 1.048 99 K CA 1.575 57.670 56.287 -0.320 0.000 0.930 99 K CB -0.121 32.132 32.500 -0.413 0.000 0.716 99 K HN 0.325 nan 8.250 nan 0.000 0.444 100 W N 1.815 122.976 121.300 -0.232 0.000 3.239 100 W HA 0.206 4.866 4.660 -0.000 0.000 0.368 100 W C 0.066 176.528 176.519 -0.095 0.000 1.154 100 W CA -0.764 56.470 57.345 -0.185 0.000 1.860 100 W CB -0.172 29.140 29.460 -0.247 0.000 1.094 100 W HN 0.037 nan 8.180 nan 0.000 0.643 101 N N 1.303 120.020 118.700 0.028 0.000 2.359 101 N HA 0.011 4.751 4.740 -0.000 0.000 0.261 101 N C 1.277 176.735 175.510 -0.088 0.000 1.267 101 N CA 1.928 54.972 53.050 -0.011 0.000 0.864 101 N CB 0.630 39.087 38.487 -0.050 0.000 1.063 101 N HN 0.409 nan 8.380 nan 0.000 0.474 102 G N 3.251 111.940 108.800 -0.185 0.000 2.148 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 102 G C 0.496 175.345 174.900 -0.085 0.000 0.981 102 G CA 0.565 45.403 45.100 -0.436 0.000 0.670 102 G HN 0.721 nan 8.290 nan 0.000 0.528 103 K N -1.276 119.212 120.400 0.147 0.000 2.553 103 K HA 0.394 4.714 4.320 -0.000 0.000 0.205 103 K C 0.200 176.986 176.600 0.309 0.000 1.168 103 K CA -0.122 56.324 56.287 0.265 0.000 1.043 103 K CB 0.917 33.574 32.500 0.262 0.000 0.967 103 K HN 0.394 nan 8.250 nan 0.000 0.585 104 M N 2.246 122.038 119.600 0.321 0.000 2.197 104 M HA 0.408 4.888 4.480 -0.000 0.000 0.301 104 M C -1.802 174.624 176.300 0.209 0.000 0.987 104 M CA -0.695 54.731 55.300 0.211 0.000 0.921 104 M CB 1.151 33.858 32.600 0.177 0.000 1.569 104 M HN -0.072 nan 8.290 nan 0.000 0.431 105 L N 3.391 124.675 121.223 0.101 0.000 2.330 105 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 105 L C -0.710 176.128 176.870 -0.053 0.000 1.013 105 L CA -0.926 53.911 54.840 -0.006 0.000 0.816 105 L CB 2.127 44.202 42.059 0.027 0.000 1.287 105 L HN 0.725 nan 8.230 nan 0.000 0.435 106 N N 1.070 119.584 118.700 -0.310 0.000 2.242 106 N HA 0.571 5.311 4.740 -0.000 0.000 0.292 106 N C -1.641 173.518 175.510 -0.584 0.000 1.125 106 N CA -0.533 52.295 53.050 -0.370 0.000 0.783 106 N CB 2.244 40.508 38.487 -0.370 0.000 1.558 106 N HN 0.507 nan 8.380 nan 0.000 0.472 107 I N 1.692 121.952 120.570 -0.516 0.000 2.404 107 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 107 I C -1.255 174.802 176.117 -0.100 0.000 0.992 107 I CA -0.305 60.696 61.300 -0.499 0.000 1.149 107 I CB 0.991 38.535 38.000 -0.760 0.000 1.315 107 I HN 0.726 nan 8.210 nan 0.000 0.446 108 H N 7.721 126.730 119.070 -0.103 0.000 2.589 108 H HA 0.567 5.123 4.556 -0.000 0.000 0.351 108 H C -2.486 172.823 175.328 -0.031 0.000 1.074 108 H CA -2.109 53.928 56.048 -0.017 0.000 1.203 108 H CB 2.319 32.126 29.762 0.076 0.000 1.558 108 H HN 0.336 nan 8.280 nan 0.000 0.522 109 P HA 0.098 nan 4.420 nan 0.000 0.228 109 P C -1.080 176.051 177.300 -0.282 0.000 1.748 109 P CA 0.146 63.040 63.100 -0.343 0.000 0.909 109 P CB -0.299 31.133 31.700 -0.446 0.000 1.882 110 S N -0.238 115.417 115.700 -0.075 0.000 2.636 110 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 110 S C -1.074 173.608 174.600 0.137 0.000 1.159 110 S CA -0.926 57.331 58.200 0.096 0.000 0.815 110 S CB 0.687 64.016 63.200 0.215 0.000 1.130 110 S HN -0.008 nan 8.310 nan 0.000 0.471 111 L N 2.257 123.554 121.223 0.123 0.000 2.352 111 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 111 L C -0.284 176.605 176.870 0.032 0.000 1.109 111 L CA -0.587 54.293 54.840 0.068 0.000 0.952 111 L CB 0.025 42.111 42.059 0.045 0.000 1.314 111 L HN 0.553 nan 8.230 nan 0.000 0.427 112 L N 4.795 126.041 121.223 0.039 0.000 2.529 112 L HA 0.009 4.349 4.340 -0.000 0.000 0.287 112 L C -0.694 176.142 176.870 -0.056 0.000 1.241 112 L CA -0.879 53.943 54.840 -0.030 0.000 0.857 112 L CB 0.225 42.231 42.059 -0.089 0.000 1.113 112 L HN 0.425 nan 8.230 nan 0.000 0.504 113 P HA 0.012 nan 4.420 nan 0.000 0.249 113 P C 0.122 177.338 177.300 -0.139 0.000 1.241 113 P CA 0.121 63.157 63.100 -0.106 0.000 0.781 113 P CB 0.334 31.976 31.700 -0.096 0.000 1.088 114 S N 0.241 115.830 115.700 -0.186 0.000 2.592 114 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 114 S C 0.150 174.602 174.600 -0.247 0.000 1.326 114 S CA -0.315 57.639 58.200 -0.411 0.000 1.024 114 S CB -0.466 62.338 63.200 -0.661 0.000 0.921 114 S HN 0.212 nan 8.310 nan 0.000 0.527 115 F N -0.279 119.688 119.950 0.028 0.000 2.866 115 F HA -0.232 4.295 4.527 -0.000 0.000 0.254 115 F C 0.576 176.444 175.800 0.113 0.000 1.009 115 F CA 0.081 58.109 58.000 0.046 0.000 0.907 115 F CB -1.426 37.590 39.000 0.027 0.000 0.859 115 F HN 0.430 nan 8.300 nan 0.000 0.842 116 K N 0.912 121.415 120.400 0.172 0.000 2.219 116 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 116 K C 0.982 177.665 176.600 0.137 0.000 1.008 116 K CA 0.156 56.498 56.287 0.092 0.000 0.928 116 K CB 0.844 33.327 32.500 -0.028 0.000 0.983 116 K HN 0.518 nan 8.250 nan 0.000 0.484 117 G N 0.593 109.471 108.800 0.128 0.000 2.587 117 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 117 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 117 G C -0.701 174.282 174.900 0.140 0.000 1.327 117 G CA -0.739 44.429 45.100 0.114 0.000 0.898 117 G HN 0.511 nan 8.290 nan 0.000 0.551 118 S N 1.241 116.978 115.700 0.061 0.000 2.592 118 S HA 0.484 4.954 4.470 -0.000 0.000 0.271 118 S C 0.767 175.359 174.600 -0.014 0.000 1.326 118 S CA 0.280 58.492 58.200 0.019 0.000 1.024 118 S CB 0.573 63.774 63.200 0.002 0.000 0.921 118 S HN 1.230 nan 8.310 nan 0.000 0.527 119 N N 0.170 118.838 118.700 -0.052 0.000 2.696 119 N HA -0.220 4.520 4.740 -0.000 0.000 0.256 119 N C 0.806 176.234 175.510 -0.136 0.000 1.031 119 N CA 0.663 53.666 53.050 -0.079 0.000 0.730 119 N CB -1.290 37.171 38.487 -0.043 0.000 0.894 119 N HN 0.727 nan 8.380 nan 0.000 0.544 120 A N 0.543 123.223 122.820 -0.233 0.000 1.908 120 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 120 A C 1.838 179.206 177.584 -0.361 0.000 1.181 120 A CA 1.476 53.344 52.037 -0.282 0.000 0.627 120 A CB -0.449 18.332 19.000 -0.366 0.000 0.818 120 A HN 0.609 nan 8.150 nan 0.000 0.445 121 H N -0.253 118.707 119.070 -0.184 0.000 2.352 121 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 121 H C 2.022 177.226 175.328 -0.207 0.000 1.097 121 H CA 1.808 57.745 56.048 -0.185 0.000 1.311 121 H CB -0.431 29.258 29.762 -0.122 0.000 1.377 121 H HN 0.692 nan 8.280 nan 0.000 0.504 122 E N 0.719 120.885 120.200 -0.056 0.000 2.110 122 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 122 E C 2.371 178.870 176.600 -0.168 0.000 0.988 122 E CA 0.730 57.079 56.400 -0.085 0.000 0.804 122 E CB 0.020 29.687 29.700 -0.055 0.000 0.745 122 E HN 0.546 nan 8.360 nan 0.000 0.458 123 Q N 0.126 119.766 119.800 -0.266 0.000 2.084 123 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 123 Q C 2.299 177.914 176.000 -0.643 0.000 0.978 123 Q CA 1.335 56.908 55.803 -0.382 0.000 0.844 123 Q CB -0.200 28.297 28.738 -0.402 0.000 0.898 123 Q HN 0.254 nan 8.270 nan 0.000 0.426 124 A N 0.942 123.232 122.820 -0.883 0.000 1.902 124 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 124 A C 2.073 179.514 177.584 -0.239 0.000 1.181 124 A CA 1.095 52.712 52.037 -0.700 0.000 0.623 124 A CB -0.600 18.129 19.000 -0.451 0.000 0.818 124 A HN 0.273 nan 8.150 nan 0.000 0.443 125 L N -0.787 120.332 121.223 -0.173 0.000 2.109 125 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 125 L C 2.583 179.415 176.870 -0.062 0.000 1.086 125 L CA 0.992 55.781 54.840 -0.085 0.000 0.760 125 L CB -0.484 41.535 42.059 -0.067 0.000 0.910 125 L HN 0.336 nan 8.230 nan 0.000 0.437 126 E N -0.282 119.872 120.200 -0.077 0.000 2.106 126 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 126 E C 2.187 178.782 176.600 -0.008 0.000 0.984 126 E CA 1.506 57.884 56.400 -0.038 0.000 0.806 126 E CB -0.252 29.426 29.700 -0.036 0.000 0.750 126 E HN 0.406 nan 8.360 nan 0.000 0.458 127 T N -0.824 113.730 114.554 0.001 0.000 2.737 127 T HA 0.011 4.361 4.350 -0.000 0.000 0.265 127 T C 1.271 176.010 174.700 0.064 0.000 1.038 127 T CA 1.677 63.822 62.100 0.075 0.000 1.144 127 T CB -0.147 68.848 68.868 0.211 0.000 0.866 127 T HN 0.441 nan 8.240 nan 0.000 0.434 128 G N 1.252 110.080 108.800 0.047 0.000 2.151 128 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.156 128 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.156 128 G C 0.189 175.123 174.900 0.058 0.000 1.017 128 G CA -0.129 44.995 45.100 0.040 0.000 0.686 128 G HN 0.847 nan 8.290 nan 0.000 0.503 129 V N -1.298 118.670 119.914 0.091 0.000 3.051 129 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 129 V C 1.402 177.534 176.094 0.064 0.000 1.083 129 V CA 1.080 63.441 62.300 0.100 0.000 1.104 129 V CB 1.262 33.191 31.823 0.177 0.000 1.027 129 V HN 0.982 nan 8.190 nan 0.000 0.483 130 T N -0.881 113.705 114.554 0.054 0.000 3.023 130 T HA 0.373 4.723 4.350 -0.000 0.000 0.253 130 T C 0.238 174.961 174.700 0.039 0.000 1.038 130 T CA 0.084 62.206 62.100 0.036 0.000 0.962 130 T CB 0.064 68.947 68.868 0.026 0.000 1.018 130 T HN 0.657 nan 8.240 nan 0.000 0.521 131 V N 0.792 120.740 119.914 0.056 0.000 2.686 131 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 131 V C -0.203 175.944 176.094 0.089 0.000 1.065 131 V CA -0.563 61.771 62.300 0.057 0.000 0.894 131 V CB 1.843 33.692 31.823 0.043 0.000 1.004 131 V HN 0.435 nan 8.190 nan 0.000 0.424 132 T N 2.000 116.607 114.554 0.088 0.000 2.564 132 T HA 0.956 5.306 4.350 -0.000 0.000 0.265 132 T C -0.133 174.622 174.700 0.092 0.000 0.908 132 T CA 0.335 62.510 62.100 0.125 0.000 1.166 132 T CB 1.687 70.642 68.868 0.145 0.000 1.497 132 T HN 1.521 nan 8.240 nan 0.000 0.484 133 G N -0.432 108.427 108.800 0.098 0.000 2.368 133 G HA2 0.410 4.370 3.960 -0.000 0.000 0.269 133 G HA3 0.410 4.370 3.960 -0.000 0.000 0.269 133 G C -0.920 174.018 174.900 0.063 0.000 1.291 133 G CA 0.098 45.240 45.100 0.070 0.000 0.903 133 G HN 1.655 nan 8.290 nan 0.000 0.483 134 C N -1.835 117.494 119.300 0.047 0.000 3.080 134 C HA 0.997 5.457 4.460 -0.000 0.000 0.307 134 C C -0.161 174.855 174.990 0.043 0.000 1.311 134 C CA -0.441 58.597 59.018 0.034 0.000 1.533 134 C CB 1.213 28.958 27.740 0.009 0.000 1.970 134 C HN 1.147 nan 8.230 nan 0.000 0.467 135 T N 1.185 115.772 114.554 0.055 0.000 2.912 135 T HA 0.645 4.995 4.350 -0.000 0.000 0.299 135 T C -0.970 173.749 174.700 0.031 0.000 1.052 135 T CA -0.385 61.758 62.100 0.071 0.000 0.996 135 T CB 1.696 70.640 68.868 0.127 0.000 1.070 135 T HN 0.801 nan 8.240 nan 0.000 0.465 136 V N 4.131 124.032 119.914 -0.020 0.000 2.448 136 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 136 V C -0.546 175.507 176.094 -0.069 0.000 1.025 136 V CA -0.779 61.420 62.300 -0.168 0.000 0.859 136 V CB 1.022 32.721 31.823 -0.207 0.000 0.988 136 V HN 1.124 nan 8.190 nan 0.000 0.431 137 H N 2.152 121.125 119.070 -0.161 0.000 3.008 137 H HA 0.735 5.291 4.556 -0.000 0.000 0.354 137 H C -1.416 173.846 175.328 -0.110 0.000 1.252 137 H CA -1.021 54.948 56.048 -0.132 0.000 1.117 137 H CB 0.976 30.718 29.762 -0.033 0.000 1.857 137 H HN 0.294 nan 8.280 nan 0.000 0.547 138 F N 0.741 120.774 119.950 0.137 0.000 2.410 138 F HA 0.352 4.879 4.527 -0.000 0.000 0.334 138 F C 0.222 176.129 175.800 0.179 0.000 1.134 138 F CA -0.501 57.557 58.000 0.096 0.000 1.227 138 F CB 1.075 40.130 39.000 0.092 0.000 1.194 138 F HN 0.339 nan 8.300 nan 0.000 0.571 139 V N 2.934 123.054 119.914 0.342 0.000 2.407 139 V HA 0.678 4.798 4.120 -0.000 0.000 0.278 139 V C 0.154 176.380 176.094 0.220 0.000 1.037 139 V CA -0.649 61.810 62.300 0.265 0.000 0.900 139 V CB 0.687 32.632 31.823 0.203 0.000 0.983 139 V HN 0.882 nan 8.190 nan 0.000 0.459 140 A N 3.266 126.196 122.820 0.183 0.000 2.384 140 A HA 0.639 4.959 4.320 -0.000 0.000 0.312 140 A C 0.752 178.398 177.584 0.104 0.000 1.113 140 A CA -0.567 51.544 52.037 0.124 0.000 0.779 140 A CB 1.102 20.161 19.000 0.098 0.000 1.307 140 A HN 0.815 nan 8.150 nan 0.000 0.436 141 E N 0.204 120.454 120.200 0.083 0.000 2.110 141 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 141 E C -0.224 176.409 176.600 0.056 0.000 0.988 141 E CA 1.038 57.482 56.400 0.074 0.000 0.804 141 E CB 0.177 29.914 29.700 0.061 0.000 0.745 141 E HN 0.648 nan 8.360 nan 0.000 0.458 142 D N 0.906 121.333 120.400 0.044 0.000 2.494 142 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 142 D C 1.172 177.487 176.300 0.024 0.000 1.153 142 D CA -0.150 53.866 54.000 0.028 0.000 0.954 142 D CB 0.805 41.616 40.800 0.019 0.000 1.034 142 D HN -0.194 nan 8.370 nan 0.000 0.518 143 V N 3.642 123.571 119.914 0.024 0.000 2.265 143 V HA -0.361 3.759 4.120 -0.000 0.000 0.259 143 V C 1.221 177.297 176.094 -0.030 0.000 1.084 143 V CA 2.255 64.562 62.300 0.011 0.000 1.076 143 V CB -0.473 31.350 31.823 0.000 0.000 0.680 143 V HN 0.514 nan 8.190 nan 0.000 0.452 144 D N -0.395 119.982 120.400 -0.039 0.000 2.395 144 D HA 0.373 5.013 4.640 -0.000 0.000 0.250 144 D C 0.926 177.195 176.300 -0.052 0.000 1.203 144 D CA 0.863 54.824 54.000 -0.065 0.000 0.872 144 D CB 0.096 40.864 40.800 -0.052 0.000 0.941 144 D HN 0.528 nan 8.370 nan 0.000 0.504 145 A N -0.257 122.545 122.820 -0.030 0.000 2.600 145 A HA 0.423 4.743 4.320 -0.000 0.000 0.252 145 A C 1.388 178.986 177.584 0.023 0.000 1.200 145 A CA -0.164 51.870 52.037 -0.006 0.000 0.981 145 A CB 0.193 19.199 19.000 0.010 0.000 1.207 145 A HN 0.214 nan 8.150 nan 0.000 0.577 146 G N 1.060 109.876 108.800 0.027 0.000 2.225 146 G HA2 0.336 4.296 3.960 -0.000 0.000 0.245 146 G HA3 0.336 4.296 3.960 -0.000 0.000 0.245 146 G C -0.085 174.892 174.900 0.130 0.000 1.249 146 G CA -0.008 45.171 45.100 0.131 0.000 0.919 146 G HN 0.287 nan 8.290 nan 0.000 0.486 147 Q N 1.569 121.507 119.800 0.230 0.000 2.289 147 Q HA 0.109 4.449 4.340 -0.000 0.000 0.273 147 Q C 0.783 176.928 176.000 0.241 0.000 1.029 147 Q CA 0.235 56.179 55.803 0.236 0.000 0.896 147 Q CB 1.404 30.321 28.738 0.298 0.000 1.182 147 Q HN 0.502 nan 8.270 nan 0.000 0.385 148 I N 3.740 124.400 120.570 0.150 0.000 2.556 148 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 148 I C 1.407 177.597 176.117 0.123 0.000 1.114 148 I CA 0.151 61.524 61.300 0.121 0.000 1.418 148 I CB 0.498 38.545 38.000 0.077 0.000 1.394 148 I HN 0.586 nan 8.210 nan 0.000 0.552 149 I N 5.600 126.205 120.570 0.058 0.000 2.900 149 I HA 0.105 4.275 4.170 -0.000 0.000 0.251 149 I C -0.085 176.115 176.117 0.139 0.000 1.102 149 I CA 0.686 62.016 61.300 0.051 0.000 1.457 149 I CB 0.277 38.189 38.000 -0.147 0.000 1.285 149 I HN 0.333 nan 8.210 nan 0.000 0.459 150 L N -0.046 121.227 121.223 0.084 0.000 2.424 150 L HA 0.491 4.831 4.340 -0.000 0.000 0.258 150 L C -1.051 175.859 176.870 0.067 0.000 0.995 150 L CA -0.282 54.619 54.840 0.101 0.000 0.821 150 L CB 2.106 44.224 42.059 0.098 0.000 1.383 150 L HN 0.072 nan 8.230 nan 0.000 0.410 151 Q N 0.938 120.778 119.800 0.065 0.000 2.418 151 Q HA 0.626 4.966 4.340 -0.000 0.000 0.282 151 Q C -1.623 174.404 176.000 0.046 0.000 1.044 151 Q CA -0.825 55.009 55.803 0.051 0.000 0.813 151 Q CB 3.463 32.228 28.738 0.046 0.000 1.428 151 Q HN 0.531 nan 8.270 nan 0.000 0.402 152 E N 0.673 120.898 120.200 0.041 0.000 2.287 152 E HA 0.561 4.911 4.350 -0.000 0.000 0.274 152 E C -1.664 174.957 176.600 0.035 0.000 0.896 152 E CA -0.430 55.992 56.400 0.037 0.000 0.788 152 E CB 1.659 31.381 29.700 0.037 0.000 1.244 152 E HN 0.710 nan 8.360 nan 0.000 0.408 153 A N 2.963 125.802 122.820 0.031 0.000 2.354 153 A HA 0.565 4.885 4.320 -0.000 0.000 0.269 153 A C -0.602 176.999 177.584 0.028 0.000 1.109 153 A CA -0.318 51.738 52.037 0.032 0.000 0.800 153 A CB 0.900 19.916 19.000 0.027 0.000 1.045 153 A HN 0.338 nan 8.150 nan 0.000 0.489 154 V N 4.485 124.418 119.914 0.032 0.000 2.709 154 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 154 V C -2.287 173.821 176.094 0.024 0.000 1.062 154 V CA -1.352 60.962 62.300 0.023 0.000 0.901 154 V CB 2.211 34.046 31.823 0.020 0.000 1.003 154 V HN 0.912 nan 8.190 nan 0.000 0.425 155 P HA 0.311 nan 4.420 nan 0.000 0.277 155 P C -0.999 176.305 177.300 0.007 0.000 1.240 155 P CA -0.183 62.924 63.100 0.013 0.000 0.798 155 P CB 1.746 33.450 31.700 0.007 0.000 0.979 156 V N 3.695 123.616 119.914 0.011 0.000 2.370 156 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 156 V C 0.619 176.712 176.094 -0.002 0.000 1.023 156 V CA -0.512 61.789 62.300 0.002 0.000 0.857 156 V CB 1.134 32.964 31.823 0.011 0.000 0.985 156 V HN 0.477 nan 8.190 nan 0.000 0.443 157 K N 4.360 124.753 120.400 -0.011 0.000 2.118 157 K HA 0.557 4.877 4.320 -0.000 0.000 0.267 157 K C -0.110 176.484 176.600 -0.011 0.000 0.991 157 K CA -0.744 55.537 56.287 -0.010 0.000 0.916 157 K CB 1.475 33.966 32.500 -0.014 0.000 1.041 157 K HN 0.529 nan 8.250 nan 0.000 0.455 158 R N 0.451 120.947 120.500 -0.007 0.000 2.537 158 R HA 0.089 4.429 4.340 -0.000 0.000 0.280 158 R C 0.827 177.120 176.300 -0.011 0.000 1.058 158 R CA 0.823 56.918 56.100 -0.008 0.000 1.057 158 R CB 0.372 30.670 30.300 -0.004 0.000 0.973 158 R HN 1.037 nan 8.270 nan 0.000 0.438 159 G N 1.915 110.707 108.800 -0.013 0.000 2.175 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 159 G C -0.136 174.752 174.900 -0.021 0.000 0.982 159 G CA -0.198 44.893 45.100 -0.015 0.000 0.641 159 G HN 0.592 nan 8.290 nan 0.000 0.527 160 D N 1.354 121.739 120.400 -0.025 0.000 2.372 160 D HA 0.535 5.175 4.640 -0.000 0.000 0.243 160 D C 1.247 177.524 176.300 -0.038 0.000 1.121 160 D CA 1.196 55.175 54.000 -0.035 0.000 0.898 160 D CB 1.215 41.991 40.800 -0.041 0.000 1.202 160 D HN 0.478 nan 8.370 nan 0.000 0.428 161 T N -2.417 112.110 114.554 -0.045 0.000 2.938 161 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 161 T C 1.415 176.078 174.700 -0.062 0.000 1.028 161 T CA -0.806 61.267 62.100 -0.044 0.000 1.005 161 T CB 0.708 69.553 68.868 -0.038 0.000 1.157 161 T HN 0.005 nan 8.240 nan 0.000 0.550 162 V N 1.062 120.942 119.914 -0.056 0.000 2.392 162 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 162 V C 3.081 179.114 176.094 -0.102 0.000 1.059 162 V CA 2.370 64.629 62.300 -0.068 0.000 1.051 162 V CB -1.649 30.152 31.823 -0.037 0.000 0.658 162 V HN 1.047 nan 8.190 nan 0.000 0.455 163 A N 0.944 123.718 122.820 -0.076 0.000 1.855 163 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 163 A C 2.542 180.066 177.584 -0.099 0.000 1.191 163 A CA 2.614 54.604 52.037 -0.078 0.000 0.613 163 A CB -1.100 17.870 19.000 -0.050 0.000 0.829 163 A HN 0.625 nan 8.150 nan 0.000 0.442 164 T N -1.827 112.676 114.554 -0.086 0.000 2.821 164 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 164 T C 1.881 176.511 174.700 -0.118 0.000 1.046 164 T CA 1.290 63.340 62.100 -0.084 0.000 1.139 164 T CB -0.446 68.386 68.868 -0.059 0.000 0.871 164 T HN 0.251 nan 8.240 nan 0.000 0.454 165 L N 0.767 121.900 121.223 -0.149 0.000 2.056 165 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 165 L C 2.907 179.569 176.870 -0.346 0.000 1.078 165 L CA 1.729 56.453 54.840 -0.194 0.000 0.749 165 L CB -0.774 41.178 42.059 -0.178 0.000 0.901 165 L HN 0.457 nan 8.230 nan 0.000 0.433 166 S N -0.357 115.063 115.700 -0.467 0.000 2.370 166 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 166 S C 1.776 176.200 174.600 -0.293 0.000 1.033 166 S CA 1.455 59.284 58.200 -0.618 0.000 1.011 166 S CB -0.149 62.824 63.200 -0.377 0.000 0.852 166 S HN 0.458 nan 8.310 nan 0.000 0.457 167 E N 0.824 120.914 120.200 -0.184 0.000 2.106 167 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 167 E C 2.261 178.793 176.600 -0.114 0.000 0.984 167 E CA 0.606 56.935 56.400 -0.117 0.000 0.806 167 E CB -0.364 29.289 29.700 -0.078 0.000 0.750 167 E HN 0.556 nan 8.360 nan 0.000 0.458 168 R N 0.684 121.114 120.500 -0.116 0.000 2.075 168 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 168 R C 2.262 178.513 176.300 -0.083 0.000 1.126 168 R CA 0.964 57.013 56.100 -0.085 0.000 0.963 168 R CB 0.011 30.269 30.300 -0.069 0.000 0.858 168 R HN -0.021 nan 8.270 nan 0.000 0.435 169 V N 1.268 121.126 119.914 -0.093 0.000 2.515 169 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 169 V C 2.186 178.239 176.094 -0.067 0.000 1.058 169 V CA 1.651 63.929 62.300 -0.036 0.000 1.064 169 V CB -0.370 31.494 31.823 0.069 0.000 0.675 169 V HN 0.254 nan 8.190 nan 0.000 0.461 170 K N 0.596 120.923 120.400 -0.122 0.000 2.147 170 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 170 K C 1.820 178.152 176.600 -0.447 0.000 1.049 170 K CA 1.467 57.616 56.287 -0.231 0.000 0.936 170 K CB -0.482 31.901 32.500 -0.195 0.000 0.722 170 K HN 0.427 nan 8.250 nan 0.000 0.446 171 L N -0.382 120.678 121.223 -0.273 0.000 2.201 171 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 171 L C 2.277 179.078 176.870 -0.115 0.000 1.105 171 L CA 1.087 55.801 54.840 -0.209 0.000 0.775 171 L CB -0.457 41.555 42.059 -0.079 0.000 0.913 171 L HN 0.234 nan 8.230 nan 0.000 0.440 172 A N -0.336 122.435 122.820 -0.082 0.000 2.021 172 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 172 A C 2.124 179.714 177.584 0.010 0.000 1.163 172 A CA 0.791 52.819 52.037 -0.015 0.000 0.676 172 A CB -0.183 18.816 19.000 -0.002 0.000 0.818 172 A HN 0.384 nan 8.150 nan 0.000 0.453 173 E N -0.486 119.697 120.200 -0.028 0.000 2.077 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 173 E C 1.508 178.230 176.600 0.203 0.000 0.989 173 E CA 1.264 57.696 56.400 0.054 0.000 0.800 173 E CB -0.357 29.363 29.700 0.034 0.000 0.746 173 E HN 0.841 nan 8.360 nan 0.000 0.452 174 H N 0.044 119.170 119.070 0.094 0.000 2.543 174 H HA -0.015 4.541 4.556 -0.000 0.000 0.286 174 H C 1.703 177.077 175.328 0.078 0.000 1.037 174 H CA 0.465 56.565 56.048 0.087 0.000 1.250 174 H CB 0.263 30.057 29.762 0.054 0.000 1.373 174 H HN 0.032 nan 8.280 nan 0.000 0.580 175 K N 0.597 121.107 120.400 0.183 0.000 2.121 175 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 175 K C 2.164 178.839 176.600 0.124 0.000 1.041 175 K CA 0.811 57.174 56.287 0.126 0.000 0.969 175 K CB 0.255 32.808 32.500 0.088 0.000 0.799 175 K HN 0.258 nan 8.250 nan 0.000 0.456 176 I N -1.781 118.865 120.570 0.125 0.000 2.761 176 I HA -0.055 4.115 4.170 -0.000 0.000 0.261 176 I C 2.075 178.302 176.117 0.185 0.000 1.198 176 I CA 0.930 62.302 61.300 0.121 0.000 1.482 176 I CB -0.270 37.778 38.000 0.080 0.000 1.100 176 I HN 0.038 nan 8.210 nan 0.000 0.445 177 F N 2.759 122.727 119.950 0.030 0.000 2.084 177 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 177 F C -0.290 175.505 175.800 -0.008 0.000 1.111 177 F CA 1.052 59.057 58.000 0.007 0.000 1.224 177 F CB -0.767 38.248 39.000 0.025 0.000 0.991 177 F HN 0.098 nan 8.300 nan 0.000 0.471 178 P HA -0.150 nan 4.420 nan 0.000 0.217 178 P C 1.199 178.515 177.300 0.026 0.000 1.150 178 P CA 1.965 65.064 63.100 -0.002 0.000 0.832 178 P CB -0.202 31.494 31.700 -0.006 0.000 0.787 179 A N 0.020 122.880 122.820 0.066 0.000 1.930 179 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 179 A C 2.290 179.896 177.584 0.036 0.000 1.175 179 A CA 1.920 53.988 52.037 0.051 0.000 0.627 179 A CB -1.542 17.501 19.000 0.071 0.000 0.815 179 A HN 0.188 nan 8.150 nan 0.000 0.443 180 A N -0.538 122.320 122.820 0.063 0.000 1.930 180 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 180 A C 2.093 179.670 177.584 -0.013 0.000 1.175 180 A CA 1.584 53.631 52.037 0.017 0.000 0.627 180 A CB -0.536 18.491 19.000 0.045 0.000 0.815 180 A HN 0.679 nan 8.150 nan 0.000 0.443 181 L N -0.413 120.821 121.223 0.018 0.000 2.046 181 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 181 L C 2.407 179.255 176.870 -0.037 0.000 1.077 181 L CA 2.661 57.486 54.840 -0.025 0.000 0.747 181 L CB -0.637 41.372 42.059 -0.084 0.000 0.896 181 L HN 0.464 nan 8.230 nan 0.000 0.432 182 Q N -0.533 119.247 119.800 -0.033 0.000 2.167 182 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 182 Q C 2.062 178.034 176.000 -0.047 0.000 0.970 182 Q CA 1.803 57.587 55.803 -0.032 0.000 0.855 182 Q CB -0.394 28.333 28.738 -0.018 0.000 0.911 182 Q HN 0.631 nan 8.270 nan 0.000 0.438 183 L N -1.039 120.139 121.223 -0.075 0.000 2.056 183 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 183 L C 2.157 178.945 176.870 -0.137 0.000 1.078 183 L CA 0.822 55.575 54.840 -0.145 0.000 0.749 183 L CB -0.312 41.594 42.059 -0.255 0.000 0.901 183 L HN 0.123 nan 8.230 nan 0.000 0.433 184 V N -0.326 119.532 119.914 -0.093 0.000 2.407 184 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 184 V C 2.655 178.747 176.094 -0.003 0.000 1.041 184 V CA 1.573 63.857 62.300 -0.027 0.000 1.040 184 V CB -0.695 31.143 31.823 0.024 0.000 0.671 184 V HN 0.435 nan 8.190 nan 0.000 0.455 185 A N 0.819 123.634 122.820 -0.010 0.000 1.969 185 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 185 A C 2.447 180.026 177.584 -0.008 0.000 1.169 185 A CA 1.996 54.032 52.037 -0.002 0.000 0.635 185 A CB -0.589 18.406 19.000 -0.008 0.000 0.810 185 A HN 0.669 nan 8.150 nan 0.000 0.445 186 S N -2.055 113.633 115.700 -0.021 0.000 2.527 186 S HA 0.344 4.814 4.470 -0.000 0.000 0.222 186 S C 1.490 176.079 174.600 -0.019 0.000 0.985 186 S CA 1.144 59.333 58.200 -0.018 0.000 0.921 186 S CB -0.261 62.927 63.200 -0.020 0.000 0.772 186 S HN 1.906 nan 8.310 nan 0.000 0.529 187 G N 0.334 109.118 108.800 -0.027 0.000 2.176 187 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 187 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 187 G C 0.759 175.632 174.900 -0.045 0.000 0.979 187 G CA 0.535 45.620 45.100 -0.025 0.000 0.641 187 G HN 0.510 nan 8.290 nan 0.000 0.530 188 T N -0.514 113.993 114.554 -0.077 0.000 2.833 188 T HA 0.207 4.557 4.350 -0.000 0.000 0.269 188 T C 1.024 175.588 174.700 -0.227 0.000 1.054 188 T CA 1.551 63.586 62.100 -0.107 0.000 1.135 188 T CB 0.243 69.036 68.868 -0.125 0.000 0.869 188 T HN 0.461 nan 8.240 nan 0.000 0.466 189 V N 1.481 121.224 119.914 -0.286 0.000 2.540 189 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 189 V C -0.654 175.394 176.094 -0.077 0.000 1.035 189 V CA -0.881 61.207 62.300 -0.353 0.000 0.873 189 V CB 2.000 33.478 31.823 -0.575 0.000 0.992 189 V HN 0.249 nan 8.190 nan 0.000 0.428 190 Q N 2.510 122.304 119.800 -0.011 0.000 2.495 190 Q HA 0.597 4.937 4.340 -0.000 0.000 0.287 190 Q C -1.582 174.426 176.000 0.012 0.000 1.078 190 Q CA -1.094 54.725 55.803 0.026 0.000 0.793 190 Q CB 3.092 31.826 28.738 -0.007 0.000 1.459 190 Q HN 0.547 nan 8.270 nan 0.000 0.422 191 L N 1.494 122.636 121.223 -0.135 0.000 2.261 191 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 191 L C 0.248 177.054 176.870 -0.106 0.000 1.059 191 L CA 0.371 55.084 54.840 -0.212 0.000 0.816 191 L CB 0.614 42.364 42.059 -0.515 0.000 1.191 191 L HN 0.737 nan 8.230 nan 0.000 0.431 192 G N 2.829 111.607 108.800 -0.038 0.000 2.732 192 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.244 192 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.244 192 G C 0.525 175.404 174.900 -0.035 0.000 1.226 192 G CA -0.095 44.994 45.100 -0.018 0.000 0.860 192 G HN 0.786 nan 8.290 nan 0.000 0.583 193 E N -0.128 120.058 120.200 -0.024 0.000 2.153 193 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 193 E C 2.046 178.633 176.600 -0.022 0.000 0.988 193 E CA 1.552 57.936 56.400 -0.027 0.000 0.811 193 E CB -0.143 29.546 29.700 -0.019 0.000 0.746 193 E HN 0.652 nan 8.360 nan 0.000 0.466 194 N N -1.119 117.574 118.700 -0.011 0.000 2.362 194 N HA 0.113 4.853 4.740 -0.000 0.000 0.204 194 N C 1.096 176.602 175.510 -0.005 0.000 1.166 194 N CA 0.661 53.708 53.050 -0.005 0.000 0.831 194 N CB 0.409 38.899 38.487 0.005 0.000 1.008 194 N HN 0.172 nan 8.380 nan 0.000 0.472 195 G N -0.813 107.975 108.800 -0.019 0.000 2.184 195 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 195 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 195 G C -0.086 174.813 174.900 -0.002 0.000 0.975 195 G CA 0.358 45.444 45.100 -0.023 0.000 0.642 195 G HN 0.347 nan 8.290 nan 0.000 0.536 196 K N 0.235 120.645 120.400 0.017 0.000 2.098 196 K HA 0.582 4.902 4.320 -0.000 0.000 0.258 196 K C 0.599 177.244 176.600 0.074 0.000 0.973 196 K CA -1.001 55.318 56.287 0.053 0.000 0.898 196 K CB 2.041 34.574 32.500 0.055 0.000 1.057 196 K HN 0.331 nan 8.250 nan 0.000 0.447 197 I N 1.647 122.299 120.570 0.137 0.000 2.779 197 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 197 I C -0.326 175.911 176.117 0.200 0.000 1.134 197 I CA -0.095 61.321 61.300 0.194 0.000 1.398 197 I CB 0.419 38.593 38.000 0.290 0.000 1.404 197 I HN 0.720 nan 8.210 nan 0.000 0.587 198 C N 4.405 123.823 119.300 0.195 0.000 2.642 198 C HA 0.533 4.993 4.460 -0.000 0.000 0.344 198 C C -1.173 173.962 174.990 0.242 0.000 1.110 198 C CA -1.051 58.103 59.018 0.227 0.000 1.298 198 C CB -0.306 27.512 27.740 0.130 0.000 1.827 198 C HN 0.813 nan 8.230 nan 0.000 0.467 199 W N 2.927 124.257 121.300 0.051 0.000 2.381 199 W HA 0.594 5.254 4.660 -0.000 0.000 0.329 199 W C 0.712 177.253 176.519 0.036 0.000 1.157 199 W CA -0.324 57.050 57.345 0.047 0.000 1.240 199 W CB 1.071 30.556 29.460 0.040 0.000 1.199 199 W HN 0.878 nan 8.180 nan 0.000 0.579 200 V N 0.000 120.050 119.914 0.227 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.386 62.300 0.144 0.000 1.235 200 V CB 0.000 31.875 31.823 0.086 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556