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 3mac_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVQSGAEVK KPGSSVKVSc KASGGTFNSY AFSWVRQAPG QGLEWMGSIP DATA SEQUENCE LFGFVVYAQK FQGRVTITAD ESTSTAYMEL SSLRSEDTAV YYcARYFDTY DATA SEQUENCE NNYGFANWGQ GTLVTVSSAS TKGPSVFPLA PSSXXXXXGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPKS EF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.014 176.000 0.024 0.000 1.003 3 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 4 L N 2.571 123.806 121.223 0.020 0.000 2.316 4 L HA 0.575 4.913 4.340 -0.003 0.000 0.280 4 L C -0.345 176.534 176.870 0.016 0.000 1.006 4 L CA -0.780 54.062 54.840 0.005 0.000 0.836 4 L CB 2.041 44.090 42.059 -0.018 0.000 1.221 4 L HN 0.002 nan 8.230 nan 0.000 0.418 5 V N 3.088 123.005 119.914 0.005 0.000 2.409 5 V HA 0.494 4.612 4.120 -0.003 0.000 0.291 5 V C -0.394 175.704 176.094 0.006 0.000 1.020 5 V CA -0.202 62.107 62.300 0.015 0.000 0.848 5 V CB 1.764 33.598 31.823 0.019 0.000 0.990 5 V HN 0.823 nan 8.190 nan 0.000 0.430 6 Q N 3.791 123.608 119.800 0.029 0.000 2.205 6 Q HA 0.518 4.856 4.340 -0.003 0.000 0.249 6 Q C 0.481 176.505 176.000 0.040 0.000 0.948 6 Q CA -0.372 55.460 55.803 0.047 0.000 0.895 6 Q CB 1.780 30.571 28.738 0.090 0.000 1.249 6 Q HN 1.032 nan 8.270 nan 0.000 0.458 7 S N 0.077 115.803 115.700 0.043 0.000 2.587 7 S HA 0.316 4.784 4.470 -0.003 0.000 0.260 7 S C 0.500 175.116 174.600 0.027 0.000 1.353 7 S CA -0.445 57.773 58.200 0.030 0.000 0.995 7 S CB 0.478 63.697 63.200 0.030 0.000 0.912 7 S HN 0.697 nan 8.310 nan 0.000 0.568 8 G N -0.408 108.401 108.800 0.014 0.000 2.557 8 G HA2 0.567 4.526 3.960 -0.003 0.000 0.292 8 G HA3 0.567 4.526 3.960 -0.003 0.000 0.292 8 G C 0.145 175.047 174.900 0.003 0.000 1.237 8 G CA -0.718 44.387 45.100 0.008 0.000 0.978 8 G HN 1.283 nan 8.290 nan 0.000 0.498 9 A N -0.150 122.669 122.820 -0.001 0.000 2.587 9 A HA 0.372 4.691 4.320 -0.003 0.000 0.235 9 A C 0.334 177.914 177.584 -0.007 0.000 1.044 9 A CA 0.523 52.558 52.037 -0.002 0.000 0.754 9 A CB 0.052 19.045 19.000 -0.012 0.000 0.968 9 A HN 0.521 nan 8.150 nan 0.000 0.509 10 E N 1.155 121.354 120.200 -0.001 0.000 2.222 10 E HA 0.508 4.856 4.350 -0.003 0.000 0.267 10 E C -1.371 175.239 176.600 0.017 0.000 0.884 10 E CA -0.666 55.732 56.400 -0.003 0.000 0.764 10 E CB 2.098 31.784 29.700 -0.022 0.000 1.169 10 E HN 0.316 nan 8.360 nan 0.000 0.413 11 V N 2.981 122.911 119.914 0.027 0.000 2.407 11 V HA 0.364 4.482 4.120 -0.003 0.000 0.291 11 V C -0.381 175.767 176.094 0.091 0.000 1.018 11 V CA -0.756 61.586 62.300 0.071 0.000 0.842 11 V CB 1.523 33.381 31.823 0.058 0.000 0.996 11 V HN 0.438 nan 8.190 nan 0.000 0.426 12 K N 3.031 123.492 120.400 0.102 0.000 2.371 12 K HA 0.643 4.961 4.320 -0.003 0.000 0.251 12 K C -0.646 176.001 176.600 0.078 0.000 0.934 12 K CA -0.842 55.486 56.287 0.069 0.000 0.798 12 K CB 1.936 34.454 32.500 0.030 0.000 1.204 12 K HN 0.462 nan 8.250 nan 0.000 0.427 13 K N 2.542 122.973 120.400 0.051 0.000 2.237 13 K HA 0.303 4.621 4.320 -0.003 0.000 0.270 13 K C -2.407 174.204 176.600 0.019 0.000 1.015 13 K CA -1.778 54.528 56.287 0.031 0.000 0.949 13 K CB 0.440 32.950 32.500 0.017 0.000 0.976 13 K HN 0.279 nan 8.250 nan 0.000 0.472 14 P HA 0.049 nan 4.420 nan 0.000 0.267 14 P C 0.345 177.645 177.300 0.000 0.000 1.205 14 P CA 0.639 63.743 63.100 0.007 0.000 0.765 14 P CB 0.846 32.547 31.700 0.001 0.000 0.828 15 G N 1.846 110.646 108.800 -0.001 0.000 2.284 15 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 15 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 15 G C 0.545 175.437 174.900 -0.013 0.000 1.009 15 G CA 0.270 45.365 45.100 -0.007 0.000 0.625 15 G HN 0.760 nan 8.290 nan 0.000 0.501 16 S N -0.163 115.530 115.700 -0.012 0.000 2.632 16 S HA 0.805 5.273 4.470 -0.003 0.000 0.267 16 S C 0.296 174.877 174.600 -0.032 0.000 1.193 16 S CA 0.666 58.855 58.200 -0.019 0.000 1.003 16 S CB 1.810 65.002 63.200 -0.013 0.000 1.073 16 S HN 0.860 nan 8.310 nan 0.000 0.553 17 S N -0.942 114.732 115.700 -0.044 0.000 2.600 17 S HA 0.759 5.228 4.470 -0.003 0.000 0.300 17 S C -1.362 173.189 174.600 -0.082 0.000 1.087 17 S CA -0.659 57.500 58.200 -0.068 0.000 0.965 17 S CB 1.600 64.758 63.200 -0.071 0.000 1.089 17 S HN 0.832 nan 8.310 nan 0.000 0.496 18 V N 2.573 122.413 119.914 -0.123 0.000 2.686 18 V HA 0.581 4.699 4.120 -0.003 0.000 0.306 18 V C -1.284 174.696 176.094 -0.190 0.000 1.065 18 V CA -0.611 61.600 62.300 -0.147 0.000 0.894 18 V CB 1.792 33.511 31.823 -0.173 0.000 1.004 18 V HN 0.814 nan 8.190 nan 0.000 0.424 19 K N 5.292 125.601 120.400 -0.151 0.000 2.367 19 K HA 0.692 5.010 4.320 -0.003 0.000 0.263 19 K C -1.393 175.136 176.600 -0.118 0.000 1.000 19 K CA -0.481 55.717 56.287 -0.148 0.000 0.891 19 K CB 1.717 34.157 32.500 -0.100 0.000 1.117 19 K HN 0.575 nan 8.250 nan 0.000 0.443 20 V N 3.364 123.147 119.914 -0.218 0.000 2.427 20 V HA 0.285 4.404 4.120 -0.003 0.000 0.286 20 V C 0.114 176.180 176.094 -0.047 0.000 1.034 20 V CA -0.600 61.598 62.300 -0.170 0.000 0.893 20 V CB 1.349 32.982 31.823 -0.317 0.000 0.982 20 V HN 0.897 nan 8.190 nan 0.000 0.452 21 S N 3.715 119.460 115.700 0.074 0.000 2.664 21 S HA 0.690 5.158 4.470 -0.003 0.000 0.304 21 S C -0.625 174.022 174.600 0.078 0.000 1.099 21 S CA -0.690 57.520 58.200 0.015 0.000 1.003 21 S CB 1.841 65.025 63.200 -0.026 0.000 1.092 21 S HN 1.006 nan 8.310 nan 0.000 0.525 22 c N 2.810 121.364 118.600 -0.076 0.000 2.679 22 c HA 0.612 5.180 4.570 -0.003 0.000 0.354 22 c C -0.670 173.306 174.090 -0.190 0.000 1.067 22 c CA -0.587 55.678 56.329 -0.108 0.000 1.317 22 c CB -0.128 42.256 42.510 -0.211 0.000 1.843 22 c HN 1.119 nan 8.230 nan 0.000 0.459 23 K N 4.472 124.805 120.400 -0.111 0.000 2.258 23 K HA 0.704 5.023 4.320 -0.003 0.000 0.284 23 K C -0.117 176.476 176.600 -0.011 0.000 1.051 23 K CA -0.018 56.222 56.287 -0.078 0.000 0.923 23 K CB 1.062 33.531 32.500 -0.052 0.000 1.046 23 K HN 0.867 nan 8.250 nan 0.000 0.474 24 A N 3.187 126.051 122.820 0.074 0.000 2.288 24 A HA 0.500 4.819 4.320 -0.003 0.000 0.320 24 A C -0.898 176.810 177.584 0.208 0.000 1.217 24 A CA -0.646 51.499 52.037 0.180 0.000 0.840 24 A CB 0.820 20.066 19.000 0.409 0.000 1.179 24 A HN 0.776 nan 8.150 nan 0.000 0.504 25 S N 0.853 116.644 115.700 0.152 0.000 2.570 25 S HA 0.842 5.310 4.470 -0.003 0.000 0.286 25 S C 0.569 175.260 174.600 0.152 0.000 1.099 25 S CA -0.114 58.174 58.200 0.147 0.000 0.913 25 S CB 1.648 64.897 63.200 0.081 0.000 1.085 25 S HN 2.445 nan 8.310 nan 0.000 0.480 26 G N 0.038 108.926 108.800 0.146 0.000 2.238 26 G HA2 0.120 4.079 3.960 -0.003 0.000 0.217 26 G HA3 0.120 4.079 3.960 -0.003 0.000 0.217 26 G C 0.359 175.346 174.900 0.145 0.000 0.996 26 G CA 0.048 45.220 45.100 0.120 0.000 0.632 26 G HN 1.489 nan 8.290 nan 0.000 0.503 27 G N -1.085 107.861 108.800 0.244 0.000 3.105 27 G HA2 0.639 4.597 3.960 -0.003 0.000 0.277 27 G HA3 0.639 4.597 3.960 -0.003 0.000 0.277 27 G C -0.600 174.318 174.900 0.030 0.000 1.375 27 G CA 0.414 45.635 45.100 0.201 0.000 0.962 27 G HN 0.633 nan 8.290 nan 0.000 0.541 28 T N 1.163 115.599 114.554 -0.197 0.000 2.749 28 T HA 0.161 4.509 4.350 -0.003 0.000 0.295 28 T C 0.802 175.065 174.700 -0.729 0.000 0.936 28 T CA -0.191 61.732 62.100 -0.295 0.000 1.060 28 T CB 1.172 69.912 68.868 -0.214 0.000 0.904 28 T HN 0.357 nan 8.240 nan 0.000 0.500 29 F N 3.420 123.012 119.950 -0.596 0.000 2.126 29 F HA -0.173 4.352 4.527 -0.004 0.000 0.299 29 F C 2.011 177.518 175.800 -0.490 0.000 1.096 29 F CA 1.308 58.956 58.000 -0.586 0.000 1.255 29 F CB 0.079 39.028 39.000 -0.084 0.000 0.997 29 F HN 0.454 nan 8.300 nan 0.000 0.479 30 N N -0.098 118.424 118.700 -0.297 0.000 2.519 30 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 30 N C 1.611 176.881 175.510 -0.399 0.000 1.062 30 N CA 1.227 54.096 53.050 -0.301 0.000 0.910 30 N CB -0.412 37.974 38.487 -0.168 0.000 0.958 30 N HN 0.355 nan 8.380 nan 0.000 0.445 31 S N -1.278 114.129 115.700 -0.489 0.000 2.557 31 S HA 0.153 4.621 4.470 -0.003 0.000 0.223 31 S C 0.051 174.455 174.600 -0.327 0.000 0.969 31 S CA -0.539 57.437 58.200 -0.373 0.000 0.927 31 S CB -0.174 62.855 63.200 -0.285 0.000 0.806 31 S HN -0.006 nan 8.310 nan 0.000 0.489 32 Y N 2.177 122.185 120.300 -0.487 0.000 2.307 32 Y HA 0.704 5.252 4.550 -0.002 0.000 0.324 32 Y C 0.523 175.971 175.900 -0.753 0.000 1.238 32 Y CA -1.987 55.683 58.100 -0.716 0.000 1.280 32 Y CB 0.722 38.515 38.460 -1.112 0.000 1.248 32 Y HN 0.273 nan 8.280 nan 0.000 0.508 33 A N 3.263 125.681 122.820 -0.669 0.000 2.343 33 A HA 0.792 5.110 4.320 -0.003 0.000 0.316 33 A C -1.690 175.437 177.584 -0.761 0.000 1.104 33 A CA -0.491 51.090 52.037 -0.760 0.000 0.768 33 A CB 0.303 18.611 19.000 -1.154 0.000 1.213 33 A HN 0.483 nan 8.150 nan 0.000 0.456 34 F N 1.035 120.922 119.950 -0.105 0.000 2.520 34 F HA 0.653 5.179 4.527 -0.003 0.000 0.322 34 F C 0.634 176.551 175.800 0.195 0.000 1.103 34 F CA -0.218 57.775 58.000 -0.012 0.000 0.926 34 F CB 2.643 41.576 39.000 -0.112 0.000 1.154 34 F HN 0.476 nan 8.300 nan 0.000 0.453 35 S N 1.028 116.904 115.700 0.294 0.000 2.600 35 S HA 0.569 5.037 4.470 -0.003 0.000 0.300 35 S C -1.674 172.739 174.600 -0.312 0.000 1.087 35 S CA -0.719 57.536 58.200 0.093 0.000 0.965 35 S CB 1.317 64.653 63.200 0.227 0.000 1.089 35 S HN 0.504 nan 8.310 nan 0.000 0.496 36 W N 1.076 122.232 121.300 -0.241 0.000 2.573 36 W HA 0.678 5.336 4.660 -0.003 0.000 0.326 36 W C -1.008 175.340 176.519 -0.286 0.000 1.049 36 W CA -0.463 56.748 57.345 -0.222 0.000 1.220 36 W CB 1.306 30.664 29.460 -0.171 0.000 1.373 36 W HN 0.284 nan 8.180 nan 0.000 0.507 37 V N 4.035 123.998 119.914 0.083 0.000 2.638 37 V HA 0.577 4.695 4.120 -0.003 0.000 0.306 37 V C -0.303 175.884 176.094 0.155 0.000 1.052 37 V CA -1.320 61.025 62.300 0.075 0.000 0.885 37 V CB 1.714 33.585 31.823 0.081 0.000 0.999 37 V HN 0.581 nan 8.190 nan 0.000 0.424 38 R N 3.231 123.735 120.500 0.007 0.000 2.778 38 R HA 0.832 5.171 4.340 -0.003 0.000 0.277 38 R C -0.954 175.303 176.300 -0.071 0.000 0.977 38 R CA -0.850 55.114 56.100 -0.226 0.000 0.950 38 R CB 2.269 32.164 30.300 -0.675 0.000 1.165 38 R HN 0.661 nan 8.270 nan 0.000 0.474 39 Q N 2.100 121.827 119.800 -0.121 0.000 2.294 39 Q HA 0.452 4.791 4.340 -0.003 0.000 0.264 39 Q C -1.369 174.596 176.000 -0.059 0.000 0.992 39 Q CA -0.587 55.212 55.803 -0.007 0.000 0.747 39 Q CB 2.119 30.924 28.738 0.113 0.000 1.262 39 Q HN 0.866 nan 8.270 nan 0.000 0.452 40 A N 4.973 127.778 122.820 -0.025 0.000 2.407 40 A HA 0.479 4.797 4.320 -0.003 0.000 0.248 40 A C -2.217 175.378 177.584 0.019 0.000 1.082 40 A CA -1.099 50.936 52.037 -0.003 0.000 0.785 40 A CB -0.145 18.870 19.000 0.024 0.000 1.020 40 A HN 0.610 nan 8.150 nan 0.000 0.489 41 P HA 0.124 nan 4.420 nan 0.000 0.262 41 P C 0.896 178.219 177.300 0.039 0.000 1.199 41 P CA 1.707 64.830 63.100 0.039 0.000 0.763 41 P CB 0.364 32.095 31.700 0.052 0.000 0.790 42 G N 1.919 110.741 108.800 0.036 0.000 2.184 42 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.264 42 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.264 42 G C 0.187 175.105 174.900 0.030 0.000 0.975 42 G CA -0.091 45.028 45.100 0.033 0.000 0.642 42 G HN 0.568 nan 8.290 nan 0.000 0.536 43 Q N -0.206 119.613 119.800 0.033 0.000 2.385 43 Q HA 0.625 4.964 4.340 -0.003 0.000 0.262 43 Q C 0.898 176.920 176.000 0.038 0.000 1.050 43 Q CA -0.130 55.694 55.803 0.035 0.000 0.903 43 Q CB 1.106 29.867 28.738 0.038 0.000 1.325 43 Q HN 0.418 nan 8.270 nan 0.000 0.485 44 G N -0.056 108.770 108.800 0.045 0.000 2.616 44 G HA2 0.461 4.419 3.960 -0.003 0.000 0.268 44 G HA3 0.461 4.419 3.960 -0.003 0.000 0.268 44 G C -0.359 174.583 174.900 0.070 0.000 1.213 44 G CA -0.579 44.551 45.100 0.051 0.000 0.926 44 G HN 0.338 nan 8.290 nan 0.000 0.523 45 L N -0.307 120.964 121.223 0.080 0.000 2.395 45 L HA 0.443 4.782 4.340 -0.003 0.000 0.269 45 L C 0.392 177.353 176.870 0.151 0.000 1.133 45 L CA -0.078 54.834 54.840 0.119 0.000 0.812 45 L CB 1.172 43.303 42.059 0.121 0.000 1.125 45 L HN 0.519 nan 8.230 nan 0.000 0.452 46 E N 1.468 121.774 120.200 0.176 0.000 2.260 46 E HA 0.153 4.501 4.350 -0.003 0.000 0.266 46 E C -1.765 174.990 176.600 0.259 0.000 0.887 46 E CA -0.711 55.828 56.400 0.232 0.000 0.777 46 E CB 1.389 31.229 29.700 0.233 0.000 1.205 46 E HN 0.467 nan 8.360 nan 0.000 0.414 47 W N 6.693 128.070 121.300 0.129 0.000 2.311 47 W HA 0.192 4.850 4.660 -0.003 0.000 0.310 47 W C 0.191 176.802 176.519 0.153 0.000 1.274 47 W CA 0.029 57.431 57.345 0.095 0.000 1.215 47 W CB 0.676 30.192 29.460 0.094 0.000 1.227 47 W HN 0.703 nan 8.180 nan 0.000 0.523 48 M N 4.381 123.624 119.600 -0.596 0.000 2.718 48 M HA 0.370 4.848 4.480 -0.003 0.000 0.259 48 M C 0.996 176.815 176.300 -0.803 0.000 1.240 48 M CA 0.947 55.869 55.300 -0.629 0.000 1.210 48 M CB 0.216 32.421 32.600 -0.658 0.000 1.281 48 M HN 0.515 nan 8.290 nan 0.000 0.515 49 G N -0.805 107.247 108.800 -1.247 0.000 2.441 49 G HA2 0.483 4.441 3.960 -0.003 0.000 0.294 49 G HA3 0.483 4.441 3.960 -0.003 0.000 0.294 49 G C -1.710 172.891 174.900 -0.499 0.000 1.393 49 G CA -0.562 43.968 45.100 -0.951 0.000 0.796 49 G HN 0.055 nan 8.290 nan 0.000 0.494 50 S N -1.086 114.548 115.700 -0.109 0.000 2.599 50 S HA 0.852 5.320 4.470 -0.003 0.000 0.287 50 S C -0.420 174.214 174.600 0.057 0.000 1.105 50 S CA -0.412 57.897 58.200 0.183 0.000 0.899 50 S CB 1.868 65.343 63.200 0.459 0.000 1.100 50 S HN 0.898 nan 8.310 nan 0.000 0.482 51 I N 0.796 121.459 120.570 0.155 0.000 3.600 51 I HA 0.585 4.753 4.170 -0.003 0.000 0.302 51 I C -2.538 173.632 176.117 0.087 0.000 1.175 51 I CA -2.079 59.263 61.300 0.069 0.000 1.059 51 I CB 2.389 40.481 38.000 0.153 0.000 1.359 51 I HN 0.479 nan 8.210 nan 0.000 0.468 52 P HA 0.233 nan 4.420 nan 0.000 0.427 52 P C 0.763 178.037 177.300 -0.043 0.000 1.088 52 P CA -0.102 62.988 63.100 -0.017 0.000 1.694 52 P CB 0.665 32.218 31.700 -0.246 0.000 1.305 53 L N -0.882 120.193 121.223 -0.245 0.000 2.127 53 L HA -0.023 4.315 4.340 -0.003 0.000 0.211 53 L C 1.555 178.275 176.870 -0.251 0.000 1.089 53 L CA 2.199 56.834 54.840 -0.342 0.000 0.757 53 L CB -0.957 40.722 42.059 -0.632 0.000 0.899 53 L HN -0.131 nan 8.230 nan 0.000 0.434 54 F N -0.875 119.149 119.950 0.124 0.000 2.437 54 F HA 0.330 4.856 4.527 -0.003 0.000 0.288 54 F C 1.868 177.841 175.800 0.288 0.000 1.085 54 F CA 0.264 58.407 58.000 0.238 0.000 1.430 54 F CB -0.346 38.902 39.000 0.413 0.000 1.120 54 F HN 0.094 nan 8.300 nan 0.000 0.556 55 G N 1.553 110.581 108.800 0.381 0.000 2.198 55 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.257 55 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.257 55 G C -0.243 174.872 174.900 0.358 0.000 1.042 55 G CA 0.213 45.493 45.100 0.300 0.000 0.791 55 G HN 0.419 nan 8.290 nan 0.000 0.502 56 F N -1.885 118.182 119.950 0.195 0.000 2.540 56 F HA 0.885 5.410 4.527 -0.004 0.000 0.317 56 F C -0.098 175.769 175.800 0.112 0.000 1.104 56 F CA -1.825 56.260 58.000 0.142 0.000 0.913 56 F CB 1.295 40.366 39.000 0.117 0.000 1.170 56 F HN 0.535 nan 8.300 nan 0.000 0.450 57 V N 3.510 123.404 119.914 -0.034 0.000 2.612 57 V HA 0.824 4.942 4.120 -0.003 0.000 0.301 57 V C -1.014 174.850 176.094 -0.384 0.000 1.046 57 V CA -1.185 60.948 62.300 -0.277 0.000 0.946 57 V CB 1.756 33.430 31.823 -0.248 0.000 1.003 57 V HN 0.844 nan 8.190 nan 0.000 0.459 58 V N 3.701 123.319 119.914 -0.493 0.000 2.680 58 V HA 0.696 4.814 4.120 -0.003 0.000 0.309 58 V C -1.092 174.730 176.094 -0.452 0.000 1.052 58 V CA -0.702 61.424 62.300 -0.289 0.000 0.908 58 V CB 1.714 33.566 31.823 0.048 0.000 1.001 58 V HN 0.817 nan 8.190 nan 0.000 0.431 59 Y N 2.097 122.497 120.300 0.167 0.000 2.462 59 Y HA 0.720 5.268 4.550 -0.003 0.000 0.346 59 Y C 0.543 176.584 175.900 0.235 0.000 0.976 59 Y CA -0.881 57.275 58.100 0.092 0.000 1.044 59 Y CB 1.763 40.280 38.460 0.095 0.000 1.230 59 Y HN 0.717 nan 8.280 nan 0.000 0.455 60 A N 2.620 125.683 122.820 0.406 0.000 2.511 60 A HA 0.044 4.362 4.320 -0.003 0.000 0.242 60 A C 1.258 179.064 177.584 0.371 0.000 1.069 60 A CA -0.292 52.059 52.037 0.524 0.000 0.763 60 A CB 0.267 19.633 19.000 0.610 0.000 1.001 60 A HN 0.988 nan 8.150 nan 0.000 0.498 61 Q N 2.773 122.733 119.800 0.266 0.000 2.135 61 Q HA -0.257 4.081 4.340 -0.003 0.000 0.204 61 Q C 1.638 177.678 176.000 0.067 0.000 0.981 61 Q CA 1.708 57.607 55.803 0.160 0.000 0.856 61 Q CB -0.369 28.440 28.738 0.119 0.000 0.902 61 Q HN 0.826 nan 8.270 nan 0.000 0.425 62 K N 0.271 120.670 120.400 -0.001 0.000 2.144 62 K HA -0.172 4.146 4.320 -0.003 0.000 0.209 62 K C 1.034 177.394 176.600 -0.401 0.000 1.047 62 K CA 1.746 57.875 56.287 -0.262 0.000 0.927 62 K CB -0.073 32.154 32.500 -0.454 0.000 0.716 62 K HN 0.292 nan 8.250 nan 0.000 0.454 63 F N 0.208 120.186 119.950 0.047 0.000 2.678 63 F HA 0.174 4.699 4.527 -0.003 0.000 0.305 63 F C 0.478 176.224 175.800 -0.091 0.000 1.090 63 F CA -0.613 57.379 58.000 -0.014 0.000 1.272 63 F CB 0.102 39.097 39.000 -0.008 0.000 1.060 63 F HN -0.071 nan 8.300 nan 0.000 0.576 64 Q N 0.822 120.674 119.800 0.087 0.000 2.269 64 Q HA 0.315 4.653 4.340 -0.003 0.000 0.300 64 Q C 1.344 177.309 176.000 -0.059 0.000 1.070 64 Q CA 1.467 57.276 55.803 0.010 0.000 0.957 64 Q CB 0.344 29.130 28.738 0.081 0.000 1.131 64 Q HN 0.568 nan 8.270 nan 0.000 0.377 65 G N 3.789 112.504 108.800 -0.143 0.000 2.205 65 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.261 65 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.261 65 G C 0.867 175.699 174.900 -0.113 0.000 0.980 65 G CA 0.504 45.541 45.100 -0.105 0.000 0.632 65 G HN 0.624 nan 8.290 nan 0.000 0.533 66 R N -0.925 119.501 120.500 -0.124 0.000 2.446 66 R HA 0.483 4.821 4.340 -0.003 0.000 0.254 66 R C 0.122 176.347 176.300 -0.125 0.000 0.918 66 R CA 0.673 56.723 56.100 -0.083 0.000 1.069 66 R CB 1.295 31.587 30.300 -0.013 0.000 1.194 66 R HN 0.450 nan 8.270 nan 0.000 0.534 67 V N 0.790 120.554 119.914 -0.249 0.000 2.656 67 V HA 0.477 4.596 4.120 -0.003 0.000 0.307 67 V C -1.176 174.667 176.094 -0.419 0.000 1.051 67 V CA -0.262 61.860 62.300 -0.297 0.000 0.893 67 V CB 2.174 33.852 31.823 -0.243 0.000 0.999 67 V HN -0.009 nan 8.190 nan 0.000 0.426 68 T N 8.057 122.500 114.554 -0.184 0.000 2.792 68 T HA 0.614 4.962 4.350 -0.003 0.000 0.280 68 T C -0.491 174.259 174.700 0.084 0.000 0.990 68 T CA -0.068 62.028 62.100 -0.007 0.000 0.960 68 T CB 1.029 69.883 68.868 -0.023 0.000 0.939 68 T HN 0.548 nan 8.240 nan 0.000 0.439 69 I N 3.949 124.690 120.570 0.285 0.000 2.382 69 I HA 0.424 4.592 4.170 -0.003 0.000 0.286 69 I C 0.615 176.849 176.117 0.196 0.000 1.002 69 I CA -0.524 60.887 61.300 0.185 0.000 1.135 69 I CB 1.626 39.740 38.000 0.190 0.000 1.288 69 I HN 0.690 nan 8.210 nan 0.000 0.448 70 T N 2.621 117.306 114.554 0.218 0.000 2.926 70 T HA 0.928 5.276 4.350 -0.003 0.000 0.289 70 T C -0.584 174.332 174.700 0.360 0.000 1.054 70 T CA -0.934 61.320 62.100 0.256 0.000 1.015 70 T CB 2.341 71.323 68.868 0.190 0.000 1.167 70 T HN 0.612 nan 8.240 nan 0.000 0.526 71 A N 0.486 123.523 122.820 0.362 0.000 2.515 71 A HA 0.721 5.039 4.320 -0.003 0.000 0.298 71 A C -1.665 176.158 177.584 0.398 0.000 1.059 71 A CA -0.701 51.592 52.037 0.426 0.000 0.698 71 A CB 1.887 21.174 19.000 0.479 0.000 1.289 71 A HN 0.826 nan 8.150 nan 0.000 0.404 72 D N 0.657 121.255 120.400 0.330 0.000 2.549 72 D HA 0.267 4.906 4.640 -0.003 0.000 0.251 72 D C 0.722 176.968 176.300 -0.091 0.000 1.153 72 D CA -0.275 53.829 54.000 0.173 0.000 0.861 72 D CB 1.697 42.629 40.800 0.219 0.000 1.207 72 D HN 0.635 nan 8.370 nan 0.000 0.543 73 E N 1.721 121.930 120.200 0.015 0.000 2.051 73 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 73 E C 1.365 177.836 176.600 -0.216 0.000 0.991 73 E CA 1.335 57.683 56.400 -0.087 0.000 0.799 73 E CB 0.277 30.052 29.700 0.124 0.000 0.748 73 E HN 0.453 nan 8.360 nan 0.000 0.449 74 S N -0.767 114.873 115.700 -0.100 0.000 2.515 74 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 74 S C 1.801 176.338 174.600 -0.104 0.000 0.987 74 S CA 1.270 59.424 58.200 -0.078 0.000 0.936 74 S CB -0.103 63.082 63.200 -0.026 0.000 0.766 74 S HN 0.364 nan 8.310 nan 0.000 0.528 75 T N -3.286 111.177 114.554 -0.151 0.000 3.010 75 T HA 0.344 4.692 4.350 -0.003 0.000 0.257 75 T C 0.535 175.084 174.700 -0.251 0.000 1.020 75 T CA 0.334 62.353 62.100 -0.136 0.000 0.938 75 T CB -0.305 68.535 68.868 -0.048 0.000 1.049 75 T HN 0.225 nan 8.240 nan 0.000 0.522 76 S N 1.208 116.589 115.700 -0.532 0.000 3.706 76 S HA -0.120 4.348 4.470 -0.003 0.000 0.363 76 S C -0.059 174.248 174.600 -0.490 0.000 0.999 76 S CA 0.807 58.474 58.200 -0.890 0.000 1.143 76 S CB -1.843 61.160 63.200 -0.328 0.000 0.902 76 S HN 0.852 nan 8.310 nan 0.000 0.476 77 T N 1.416 115.701 114.554 -0.449 0.000 2.861 77 T HA 0.722 5.070 4.350 -0.003 0.000 0.287 77 T C -0.056 174.459 174.700 -0.307 0.000 1.003 77 T CA 0.061 61.951 62.100 -0.349 0.000 0.977 77 T CB 1.907 70.498 68.868 -0.463 0.000 0.996 77 T HN 0.534 nan 8.240 nan 0.000 0.448 78 A N 2.797 125.380 122.820 -0.396 0.000 2.312 78 A HA 0.842 5.161 4.320 -0.003 0.000 0.326 78 A C -1.444 176.005 177.584 -0.225 0.000 1.172 78 A CA -0.615 51.267 52.037 -0.258 0.000 0.821 78 A CB 0.534 19.209 19.000 -0.543 0.000 1.166 78 A HN 0.812 nan 8.150 nan 0.000 0.493 79 Y N 0.900 121.306 120.300 0.177 0.000 2.524 79 Y HA 0.696 5.244 4.550 -0.003 0.000 0.344 79 Y C 0.107 175.856 175.900 -0.252 0.000 1.012 79 Y CA -0.990 57.120 58.100 0.017 0.000 1.068 79 Y CB 2.193 40.631 38.460 -0.037 0.000 1.249 79 Y HN 0.553 nan 8.280 nan 0.000 0.468 80 M N 3.084 122.373 119.600 -0.517 0.000 2.124 80 M HA 0.300 4.778 4.480 -0.003 0.000 0.280 80 M C -1.716 174.261 176.300 -0.537 0.000 0.954 80 M CA -0.431 54.357 55.300 -0.854 0.000 0.958 80 M CB 1.588 32.976 32.600 -2.021 0.000 1.611 80 M HN 0.943 nan 8.290 nan 0.000 0.449 81 E N 4.190 124.190 120.200 -0.333 0.000 2.151 81 E HA 0.561 4.909 4.350 -0.003 0.000 0.275 81 E C -1.930 174.515 176.600 -0.258 0.000 0.936 81 E CA -0.663 55.581 56.400 -0.260 0.000 0.777 81 E CB 1.643 31.241 29.700 -0.170 0.000 1.108 81 E HN 0.663 nan 8.360 nan 0.000 0.401 82 L N 4.311 125.380 121.223 -0.256 0.000 2.349 82 L HA 0.458 4.797 4.340 -0.003 0.000 0.278 82 L C -0.797 175.996 176.870 -0.129 0.000 0.996 82 L CA -0.214 54.510 54.840 -0.193 0.000 0.825 82 L CB 1.609 43.532 42.059 -0.227 0.000 1.243 82 L HN 0.646 nan 8.230 nan 0.000 0.412 83 S N 1.786 117.433 115.700 -0.088 0.000 2.747 83 S HA 0.658 5.126 4.470 -0.003 0.000 0.300 83 S C 0.158 174.736 174.600 -0.037 0.000 1.121 83 S CA -0.237 57.925 58.200 -0.065 0.000 0.995 83 S CB 1.322 64.484 63.200 -0.064 0.000 1.113 83 S HN 0.739 nan 8.310 nan 0.000 0.547 84 S N 0.551 116.234 115.700 -0.029 0.000 3.405 84 S HA -0.108 4.360 4.470 -0.003 0.000 0.373 84 S C -0.060 174.538 174.600 -0.004 0.000 0.939 84 S CA -0.022 58.169 58.200 -0.016 0.000 1.295 84 S CB -1.689 61.503 63.200 -0.014 0.000 0.919 84 S HN 0.594 nan 8.310 nan 0.000 0.535 85 L N 2.048 123.268 121.223 -0.005 0.000 2.485 85 L HA 0.354 4.692 4.340 -0.003 0.000 0.275 85 L C 1.171 178.054 176.870 0.021 0.000 1.207 85 L CA 1.082 55.929 54.840 0.011 0.000 0.855 85 L CB 0.101 42.164 42.059 0.005 0.000 1.114 85 L HN 0.601 nan 8.230 nan 0.000 0.485 86 R N 0.292 120.815 120.500 0.038 0.000 2.855 86 R HA 0.473 4.812 4.340 -0.003 0.000 0.266 86 R C 0.814 177.144 176.300 0.051 0.000 1.034 86 R CA -0.068 56.053 56.100 0.035 0.000 0.944 86 R CB 0.791 31.106 30.300 0.025 0.000 1.219 86 R HN 0.476 nan 8.270 nan 0.000 0.474 87 S N 0.143 115.868 115.700 0.041 0.000 2.383 87 S HA -0.219 4.250 4.470 -0.003 0.000 0.229 87 S C 1.401 176.039 174.600 0.063 0.000 1.030 87 S CA 1.486 59.716 58.200 0.049 0.000 1.002 87 S CB -0.462 62.755 63.200 0.029 0.000 0.829 87 S HN 0.773 nan 8.310 nan 0.000 0.467 88 E N 1.373 121.607 120.200 0.057 0.000 2.463 88 E HA -0.159 4.189 4.350 -0.003 0.000 0.201 88 E C 0.512 177.171 176.600 0.099 0.000 1.045 88 E CA 1.034 57.473 56.400 0.065 0.000 0.872 88 E CB -0.577 29.152 29.700 0.048 0.000 0.797 88 E HN 0.554 nan 8.360 nan 0.000 0.538 89 D N 1.445 121.917 120.400 0.121 0.000 2.355 89 D HA -0.008 4.631 4.640 -0.003 0.000 0.218 89 D C -0.087 176.342 176.300 0.215 0.000 1.004 89 D CA 0.418 54.531 54.000 0.189 0.000 0.880 89 D CB 0.013 40.921 40.800 0.181 0.000 0.911 89 D HN 0.072 nan 8.370 nan 0.000 0.528 90 T N 1.547 116.190 114.554 0.150 0.000 2.793 90 T HA 0.400 4.748 4.350 -0.003 0.000 0.289 90 T C 0.238 174.999 174.700 0.101 0.000 0.956 90 T CA 0.035 62.221 62.100 0.144 0.000 1.177 90 T CB 0.710 69.649 68.868 0.118 0.000 0.897 90 T HN 0.119 nan 8.240 nan 0.000 0.533 91 A N 3.256 126.137 122.820 0.102 0.000 2.566 91 A HA 0.643 4.961 4.320 -0.003 0.000 0.290 91 A C -1.046 176.483 177.584 -0.092 0.000 1.071 91 A CA -0.824 51.160 52.037 -0.087 0.000 0.658 91 A CB 0.929 19.716 19.000 -0.356 0.000 1.285 91 A HN 0.546 nan 8.150 nan 0.000 0.427 92 V N 0.899 120.694 119.914 -0.198 0.000 2.465 92 V HA 0.467 4.585 4.120 -0.003 0.000 0.279 92 V C -1.143 174.705 176.094 -0.409 0.000 1.045 92 V CA -0.070 62.099 62.300 -0.218 0.000 0.938 92 V CB 0.726 32.388 31.823 -0.269 0.000 0.986 92 V HN 0.657 nan 8.190 nan 0.000 0.467 93 Y N 3.891 124.074 120.300 -0.195 0.000 2.335 93 Y HA 0.603 5.151 4.550 -0.003 0.000 0.338 93 Y C -0.381 175.484 175.900 -0.058 0.000 0.977 93 Y CA -0.708 57.378 58.100 -0.023 0.000 1.114 93 Y CB 1.259 39.766 38.460 0.079 0.000 1.182 93 Y HN 0.525 nan 8.280 nan 0.000 0.463 94 Y N 1.723 122.211 120.300 0.313 0.000 2.409 94 Y HA 0.496 5.044 4.550 -0.003 0.000 0.339 94 Y C 0.283 176.004 175.900 -0.298 0.000 1.033 94 Y CA -1.340 56.835 58.100 0.125 0.000 1.094 94 Y CB 1.183 39.808 38.460 0.275 0.000 1.210 94 Y HN 0.702 nan 8.280 nan 0.000 0.456 95 c N 1.028 119.257 118.600 -0.618 0.000 2.463 95 c HA 0.963 5.532 4.570 -0.003 0.000 0.380 95 c C 0.207 173.908 174.090 -0.649 0.000 1.264 95 c CA -0.652 54.964 56.329 -1.188 0.000 2.161 95 c CB -0.358 41.324 42.510 -1.381 0.000 2.515 95 c HN 0.958 nan 8.230 nan 0.000 0.565 96 A N 3.155 125.564 122.820 -0.685 0.000 2.498 96 A HA 0.875 5.194 4.320 -0.003 0.000 0.298 96 A C -0.705 176.748 177.584 -0.219 0.000 1.075 96 A CA -0.743 50.843 52.037 -0.751 0.000 0.714 96 A CB 1.279 19.289 19.000 -1.650 0.000 1.299 96 A HN 0.989 nan 8.150 nan 0.000 0.407 97 R N 0.891 121.294 120.500 -0.161 0.000 2.437 97 R HA 0.601 4.939 4.340 -0.003 0.000 0.310 97 R C -1.295 175.014 176.300 0.015 0.000 0.955 97 R CA -0.427 55.601 56.100 -0.121 0.000 0.851 97 R CB 0.995 31.113 30.300 -0.304 0.000 1.161 97 R HN 0.826 nan 8.270 nan 0.000 0.446 98 Y N 1.990 122.161 120.300 -0.216 0.000 2.730 98 Y HA 0.563 5.112 4.550 -0.002 0.000 0.325 98 Y C -0.142 175.574 175.900 -0.307 0.000 1.132 98 Y CA -2.096 55.765 58.100 -0.399 0.000 1.206 98 Y CB 0.256 38.262 38.460 -0.755 0.000 1.390 98 Y HN 0.570 nan 8.280 nan 0.000 0.555 99 F N 0.086 119.890 119.950 -0.245 0.000 3.067 99 F HA -0.266 4.260 4.527 -0.002 0.000 0.279 99 F C 1.248 176.902 175.800 -0.243 0.000 0.945 99 F CA 0.779 58.594 58.000 -0.307 0.000 0.948 99 F CB -2.223 36.551 39.000 -0.375 0.000 0.898 99 F HN 0.780 nan 8.300 nan 0.000 0.746 100 D N 0.367 120.730 120.400 -0.061 0.000 2.154 100 D HA -0.161 4.477 4.640 -0.003 0.000 0.190 100 D C 1.307 177.581 176.300 -0.043 0.000 1.003 100 D CA 2.342 56.308 54.000 -0.056 0.000 0.849 100 D CB 0.251 41.012 40.800 -0.065 0.000 0.942 100 D HN 0.545 nan 8.370 nan 0.000 0.446 101 T N -3.805 110.701 114.554 -0.079 0.000 2.864 101 T HA 0.309 4.657 4.350 -0.003 0.000 0.289 101 T C 0.989 175.596 174.700 -0.154 0.000 1.082 101 T CA -0.246 61.788 62.100 -0.110 0.000 1.009 101 T CB 0.269 69.014 68.868 -0.205 0.000 1.234 101 T HN 0.214 nan 8.240 nan 0.000 0.526 102 Y N 1.179 121.433 120.300 -0.078 0.000 2.298 102 Y HA -0.093 4.456 4.550 -0.002 0.000 0.287 102 Y C 1.350 177.159 175.900 -0.151 0.000 1.164 102 Y CA 1.590 59.607 58.100 -0.138 0.000 1.229 102 Y CB -1.174 37.217 38.460 -0.114 0.000 0.977 102 Y HN 0.801 nan 8.280 nan 0.000 0.538 103 N N -0.945 117.338 118.700 -0.694 0.000 2.235 103 N HA 0.034 4.773 4.740 -0.003 0.000 0.231 103 N C -0.316 175.014 175.510 -0.300 0.000 1.177 103 N CA -0.316 52.485 53.050 -0.415 0.000 0.874 103 N CB 0.040 38.335 38.487 -0.320 0.000 1.097 103 N HN 0.065 nan 8.380 nan 0.000 0.518 104 N N 1.069 119.596 118.700 -0.288 0.000 2.678 104 N HA 0.084 4.822 4.740 -0.003 0.000 0.231 104 N C -0.504 174.828 175.510 -0.296 0.000 1.038 104 N CA -0.425 52.508 53.050 -0.195 0.000 0.932 104 N CB 0.263 38.658 38.487 -0.154 0.000 1.176 104 N HN 0.271 nan 8.380 nan 0.000 0.511 105 Y N 0.306 120.486 120.300 -0.199 0.000 2.583 105 Y HA 0.194 4.743 4.550 -0.002 0.000 0.293 105 Y C 1.903 177.456 175.900 -0.579 0.000 1.157 105 Y CA -0.021 57.820 58.100 -0.431 0.000 1.315 105 Y CB 0.123 38.417 38.460 -0.277 0.000 1.021 105 Y HN 0.345 nan 8.280 nan 0.000 0.536 106 G N -0.578 108.046 108.800 -0.294 0.000 2.580 106 G HA2 0.346 4.304 3.960 -0.003 0.000 0.278 106 G HA3 0.346 4.304 3.960 -0.003 0.000 0.278 106 G C -1.104 173.525 174.900 -0.451 0.000 1.212 106 G CA -0.628 44.238 45.100 -0.391 0.000 0.939 106 G HN 0.074 nan 8.290 nan 0.000 0.513 107 F N 0.841 120.793 119.950 0.004 0.000 2.368 107 F HA 0.439 4.964 4.527 -0.003 0.000 0.362 107 F C 1.339 177.178 175.800 0.065 0.000 1.137 107 F CA -0.345 57.616 58.000 -0.065 0.000 1.161 107 F CB 1.249 40.061 39.000 -0.314 0.000 1.265 107 F HN 0.489 nan 8.300 nan 0.000 0.530 108 A N 2.907 125.793 122.820 0.109 0.000 1.929 108 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 108 A C 0.870 178.549 177.584 0.158 0.000 1.176 108 A CA 0.832 52.935 52.037 0.109 0.000 0.628 108 A CB -0.145 18.864 19.000 0.016 0.000 0.816 108 A HN 0.608 nan 8.150 nan 0.000 0.444 109 N N -1.738 117.004 118.700 0.069 0.000 2.238 109 N HA 0.455 5.193 4.740 -0.003 0.000 0.302 109 N C -1.893 173.612 175.510 -0.008 0.000 1.072 109 N CA -0.213 52.894 53.050 0.093 0.000 0.792 109 N CB 1.397 39.879 38.487 -0.008 0.000 1.425 109 N HN 0.352 nan 8.380 nan 0.000 0.478 110 W N 0.098 121.373 121.300 -0.042 0.000 2.819 110 W HA 0.558 5.216 4.660 -0.003 0.000 0.337 110 W C 0.728 177.235 176.519 -0.020 0.000 1.077 110 W CA -0.599 56.706 57.345 -0.066 0.000 1.226 110 W CB 1.205 30.573 29.460 -0.153 0.000 1.419 110 W HN 0.489 nan 8.180 nan 0.000 0.502 111 G N 1.417 110.339 108.800 0.202 0.000 2.653 111 G HA2 0.183 4.141 3.960 -0.003 0.000 0.265 111 G HA3 0.183 4.141 3.960 -0.003 0.000 0.265 111 G C 0.758 175.843 174.900 0.308 0.000 1.237 111 G CA -0.324 44.881 45.100 0.174 0.000 0.946 111 G HN 0.543 nan 8.290 nan 0.000 0.522 112 Q N -0.340 119.588 119.800 0.214 0.000 2.436 112 Q HA 0.207 4.545 4.340 -0.003 0.000 0.209 112 Q C 0.882 177.029 176.000 0.244 0.000 0.965 112 Q CA 1.032 56.966 55.803 0.217 0.000 0.910 112 Q CB -0.368 28.438 28.738 0.114 0.000 0.980 112 Q HN 1.831 nan 8.270 nan 0.000 0.491 113 G N 0.346 109.234 108.800 0.146 0.000 2.719 113 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.686 113 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.686 113 G C -0.887 173.963 174.900 -0.083 0.000 1.201 113 G CA -0.272 44.677 45.100 -0.252 0.000 0.768 113 G HN 0.215 nan 8.290 nan 0.000 0.629 114 T N 2.382 116.907 114.554 -0.048 0.000 2.792 114 T HA 0.579 4.927 4.350 -0.003 0.000 0.280 114 T C 0.538 175.267 174.700 0.048 0.000 0.990 114 T CA -0.588 61.529 62.100 0.028 0.000 0.960 114 T CB 1.705 70.615 68.868 0.072 0.000 0.939 114 T HN 0.666 nan 8.240 nan 0.000 0.439 115 L N 4.197 125.437 121.223 0.029 0.000 2.360 115 L HA 0.452 4.790 4.340 -0.003 0.000 0.276 115 L C -0.781 176.140 176.870 0.084 0.000 1.121 115 L CA -0.361 54.510 54.840 0.053 0.000 0.845 115 L CB 0.601 42.675 42.059 0.024 0.000 1.143 115 L HN 0.406 nan 8.230 nan 0.000 0.452 116 V N 3.840 123.848 119.914 0.156 0.000 2.378 116 V HA 0.317 4.435 4.120 -0.003 0.000 0.288 116 V C 0.019 176.197 176.094 0.140 0.000 1.016 116 V CA -0.497 61.878 62.300 0.126 0.000 0.840 116 V CB 1.806 33.691 31.823 0.105 0.000 0.994 116 V HN 0.744 nan 8.190 nan 0.000 0.431 117 T N 4.703 119.323 114.554 0.109 0.000 2.758 117 T HA 0.491 4.839 4.350 -0.003 0.000 0.285 117 T C -0.232 174.556 174.700 0.147 0.000 0.981 117 T CA -0.359 61.825 62.100 0.139 0.000 0.965 117 T CB 1.394 70.349 68.868 0.144 0.000 0.927 117 T HN 0.328 nan 8.240 nan 0.000 0.448 118 V N 3.395 123.394 119.914 0.141 0.000 2.328 118 V HA 0.697 4.816 4.120 -0.003 0.000 0.278 118 V C 0.173 176.338 176.094 0.119 0.000 1.021 118 V CA -0.457 61.912 62.300 0.116 0.000 0.838 118 V CB 1.018 32.893 31.823 0.086 0.000 0.999 118 V HN 0.903 nan 8.190 nan 0.000 0.447 119 S N 2.668 118.445 115.700 0.128 0.000 2.556 119 S HA 0.451 4.919 4.470 -0.003 0.000 0.271 119 S C 0.823 175.405 174.600 -0.030 0.000 1.135 119 S CA 0.120 58.354 58.200 0.057 0.000 0.858 119 S CB 2.271 65.548 63.200 0.128 0.000 1.114 119 S HN 0.862 nan 8.310 nan 0.000 0.468 120 S N 1.974 117.610 115.700 -0.105 0.000 2.558 120 S HA 0.408 4.877 4.470 -0.003 0.000 0.217 120 S C 0.897 175.368 174.600 -0.214 0.000 0.975 120 S CA 0.186 58.315 58.200 -0.118 0.000 0.912 120 S CB -0.312 62.834 63.200 -0.089 0.000 0.776 120 S HN 1.062 nan 8.310 nan 0.000 0.526 121 A N 1.575 124.139 122.820 -0.426 0.000 2.448 121 A HA 0.603 4.922 4.320 -0.003 0.000 0.239 121 A C 0.393 177.631 177.584 -0.577 0.000 1.080 121 A CA -0.242 51.380 52.037 -0.693 0.000 0.779 121 A CB 0.204 18.391 19.000 -1.355 0.000 1.026 121 A HN 0.383 nan 8.150 nan 0.000 0.499 122 S N -0.513 114.994 115.700 -0.321 0.000 2.607 122 S HA 0.528 4.996 4.470 -0.003 0.000 0.303 122 S C -0.086 174.643 174.600 0.215 0.000 1.086 122 S CA -0.566 57.631 58.200 -0.005 0.000 0.995 122 S CB 1.496 64.699 63.200 0.006 0.000 1.084 122 S HN 0.782 nan 8.310 nan 0.000 0.507 123 T N 3.055 117.802 114.554 0.322 0.000 2.866 123 T HA 0.106 4.455 4.350 -0.003 0.000 0.293 123 T C -0.075 174.794 174.700 0.282 0.000 1.005 123 T CA 0.641 62.957 62.100 0.361 0.000 1.162 123 T CB -0.277 68.723 68.868 0.221 0.000 0.968 123 T HN 0.403 nan 8.240 nan 0.000 0.530 124 K N 1.748 122.359 120.400 0.352 0.000 2.535 124 K HA 0.496 4.814 4.320 -0.003 0.000 0.251 124 K C 0.038 176.793 176.600 0.258 0.000 0.942 124 K CA -0.689 55.746 56.287 0.248 0.000 0.798 124 K CB 1.772 34.385 32.500 0.188 0.000 1.267 124 K HN 0.742 nan 8.250 nan 0.000 0.434 125 G N 3.839 112.755 108.800 0.193 0.000 2.467 125 G HA2 0.317 4.275 3.960 -0.003 0.000 0.257 125 G HA3 0.317 4.275 3.960 -0.003 0.000 0.257 125 G C -2.397 172.536 174.900 0.055 0.000 1.227 125 G CA -0.925 44.265 45.100 0.150 0.000 0.835 125 G HN 0.368 nan 8.290 nan 0.000 0.556 126 P HA 0.189 nan 4.420 nan 0.000 0.274 126 P C -0.324 176.936 177.300 -0.065 0.000 1.231 126 P CA -0.311 62.785 63.100 -0.007 0.000 0.790 126 P CB 1.258 32.892 31.700 -0.110 0.000 0.951 127 S N 0.707 116.356 115.700 -0.084 0.000 2.499 127 S HA 0.332 4.800 4.470 -0.003 0.000 0.279 127 S C 0.106 174.421 174.600 -0.475 0.000 1.219 127 S CA -0.594 57.426 58.200 -0.300 0.000 1.062 127 S CB 0.549 63.592 63.200 -0.262 0.000 0.978 127 S HN 0.192 nan 8.310 nan 0.000 0.489 128 V N 4.580 124.139 119.914 -0.592 0.000 2.398 128 V HA 0.545 4.663 4.120 -0.003 0.000 0.286 128 V C -0.953 174.777 176.094 -0.608 0.000 1.026 128 V CA -0.528 61.506 62.300 -0.444 0.000 0.868 128 V CB 0.496 32.169 31.823 -0.250 0.000 0.982 128 V HN 0.729 nan 8.190 nan 0.000 0.443 129 F N 5.708 125.665 119.950 0.011 0.000 2.551 129 F HA 0.639 5.164 4.527 -0.003 0.000 0.316 129 F C -2.275 173.543 175.800 0.031 0.000 1.089 129 F CA -2.759 55.253 58.000 0.020 0.000 0.915 129 F CB 2.276 41.290 39.000 0.023 0.000 1.186 129 F HN 0.287 nan 8.300 nan 0.000 0.456 130 P HA 0.291 nan 4.420 nan 0.000 0.279 130 P C -0.984 176.412 177.300 0.160 0.000 1.239 130 P CA -0.229 62.973 63.100 0.171 0.000 0.789 130 P CB 1.347 33.135 31.700 0.147 0.000 0.933 131 L N 2.120 123.436 121.223 0.153 0.000 2.313 131 L HA 0.481 4.819 4.340 -0.003 0.000 0.273 131 L C 0.732 177.657 176.870 0.092 0.000 1.028 131 L CA -0.898 54.007 54.840 0.108 0.000 0.871 131 L CB 0.959 43.078 42.059 0.100 0.000 1.242 131 L HN 0.363 nan 8.230 nan 0.000 0.434 132 A N 5.606 128.470 122.820 0.074 0.000 2.440 132 A HA 0.561 4.879 4.320 -0.003 0.000 0.251 132 A C -2.173 175.433 177.584 0.036 0.000 1.089 132 A CA -1.023 51.054 52.037 0.066 0.000 0.779 132 A CB -0.222 18.816 19.000 0.062 0.000 1.022 132 A HN 0.386 nan 8.150 nan 0.000 0.492 133 P HA 0.235 nan 4.420 nan 0.000 0.275 133 P C -0.147 177.156 177.300 0.005 0.000 1.227 133 P CA 0.064 63.164 63.100 -0.001 0.000 0.781 133 P CB 1.275 32.965 31.700 -0.018 0.000 0.906 134 S N 0.829 116.524 115.700 -0.007 0.000 2.998 134 S HA 0.560 5.028 4.470 -0.003 0.000 0.323 134 S C 0.187 174.777 174.600 -0.016 0.000 1.141 134 S CA -0.318 57.876 58.200 -0.010 0.000 0.873 134 S CB -0.117 63.077 63.200 -0.011 0.000 1.315 134 S HN 0.618 nan 8.310 nan 0.000 0.637 142 T N -1.480 113.063 114.554 -0.018 0.000 2.861 142 T HA 0.858 5.206 4.350 -0.003 0.000 0.287 142 T C -0.049 174.628 174.700 -0.039 0.000 1.003 142 T CA 0.040 62.123 62.100 -0.030 0.000 0.977 142 T CB 2.373 71.222 68.868 -0.033 0.000 0.996 142 T HN 1.289 nan 8.240 nan 0.000 0.448 143 A N 2.315 125.101 122.820 -0.057 0.000 2.356 143 A HA 0.963 5.281 4.320 -0.003 0.000 0.323 143 A C 0.030 177.549 177.584 -0.107 0.000 1.119 143 A CA -0.865 51.132 52.037 -0.067 0.000 0.790 143 A CB 1.230 20.196 19.000 -0.056 0.000 1.273 143 A HN 1.548 nan 8.150 nan 0.000 0.452 144 A N 0.831 123.596 122.820 -0.092 0.000 2.317 144 A HA 0.743 5.061 4.320 -0.003 0.000 0.327 144 A C -0.546 176.970 177.584 -0.114 0.000 1.178 144 A CA -0.408 51.563 52.037 -0.110 0.000 0.817 144 A CB 0.257 19.221 19.000 -0.059 0.000 1.189 144 A HN 1.880 nan 8.150 nan 0.000 0.489 145 L N 0.061 121.183 121.223 -0.169 0.000 2.415 145 L HA 1.077 5.415 4.340 -0.003 0.000 0.256 145 L C 0.010 176.851 176.870 -0.048 0.000 1.010 145 L CA -0.222 54.557 54.840 -0.102 0.000 0.826 145 L CB 1.739 43.712 42.059 -0.143 0.000 1.405 145 L HN 0.973 nan 8.230 nan 0.000 0.410 146 G N -0.963 107.927 108.800 0.150 0.000 2.815 146 G HA2 0.646 4.604 3.960 -0.003 0.000 0.305 146 G HA3 0.646 4.604 3.960 -0.003 0.000 0.305 146 G C -1.916 173.246 174.900 0.436 0.000 1.277 146 G CA -0.592 44.718 45.100 0.351 0.000 0.795 146 G HN 0.788 nan 8.290 nan 0.000 0.528 147 c N -0.444 118.366 118.600 0.350 0.000 2.608 147 c HA 0.616 5.184 4.570 -0.003 0.000 0.325 147 c C -0.780 173.397 174.090 0.144 0.000 1.147 147 c CA -0.582 55.849 56.329 0.170 0.000 1.359 147 c CB 0.668 43.169 42.510 -0.014 0.000 1.912 147 c HN 0.764 nan 8.230 nan 0.000 0.466 148 L N 5.284 126.593 121.223 0.143 0.000 2.262 148 L HA 0.659 4.997 4.340 -0.003 0.000 0.288 148 L C -0.534 176.414 176.870 0.130 0.000 1.035 148 L CA 0.234 55.166 54.840 0.154 0.000 0.820 148 L CB 0.914 43.089 42.059 0.193 0.000 1.204 148 L HN 0.498 nan 8.230 nan 0.000 0.424 149 V N 5.841 125.820 119.914 0.109 0.000 2.334 149 V HA 0.390 4.509 4.120 -0.003 0.000 0.267 149 V C 0.251 176.475 176.094 0.217 0.000 1.040 149 V CA -0.523 61.825 62.300 0.081 0.000 0.866 149 V CB 0.502 32.324 31.823 -0.002 0.000 1.019 149 V HN 0.751 nan 8.190 nan 0.000 0.468 150 K N 3.089 123.606 120.400 0.195 0.000 2.207 150 K HA 0.394 4.712 4.320 -0.003 0.000 0.255 150 K C -0.693 176.029 176.600 0.203 0.000 0.941 150 K CA -0.607 55.811 56.287 0.219 0.000 0.825 150 K CB 1.069 33.730 32.500 0.267 0.000 1.119 150 K HN 0.655 nan 8.250 nan 0.000 0.430 151 D N 2.452 122.930 120.400 0.129 0.000 2.927 151 D HA -0.235 4.403 4.640 -0.003 0.000 0.236 151 D C -1.196 175.174 176.300 0.117 0.000 1.163 151 D CA 1.288 55.328 54.000 0.067 0.000 0.801 151 D CB -1.289 39.554 40.800 0.073 0.000 0.975 151 D HN 0.494 nan 8.370 nan 0.000 0.413 152 Y N -1.425 118.911 120.300 0.060 0.000 2.602 152 Y HA 0.811 5.359 4.550 -0.003 0.000 0.342 152 Y C -1.116 174.920 175.900 0.226 0.000 1.029 152 Y CA -1.771 56.324 58.100 -0.008 0.000 1.080 152 Y CB 1.643 39.908 38.460 -0.326 0.000 1.284 152 Y HN -0.019 nan 8.280 nan 0.000 0.485 153 F N 3.332 123.410 119.950 0.214 0.000 2.635 153 F HA 0.656 5.182 4.527 -0.003 0.000 0.314 153 F C -2.946 173.109 175.800 0.426 0.000 1.119 153 F CA -2.108 56.072 58.000 0.300 0.000 1.000 153 F CB 2.409 41.514 39.000 0.174 0.000 1.278 153 F HN 0.440 nan 8.300 nan 0.000 0.446 154 P HA 0.194 nan 4.420 nan 0.000 0.317 154 P C -0.901 176.373 177.300 -0.043 0.000 1.307 154 P CA -0.238 62.441 63.100 -0.701 0.000 0.749 154 P CB 0.848 32.036 31.700 -0.853 0.000 1.377 155 E N 0.221 120.220 120.200 -0.334 0.000 2.418 155 E HA 0.146 4.494 4.350 -0.003 0.000 0.261 155 E C -1.718 174.832 176.600 -0.084 0.000 1.070 155 E CA -0.633 55.656 56.400 -0.186 0.000 0.931 155 E CB -0.509 28.952 29.700 -0.399 0.000 0.954 155 E HN 0.424 nan 8.360 nan 0.000 0.439 156 P HA 0.362 nan 4.420 nan 0.000 0.290 156 P C -0.854 176.446 177.300 0.000 0.000 1.302 156 P CA -0.673 62.413 63.100 -0.022 0.000 0.893 156 P CB 1.227 32.901 31.700 -0.045 0.000 1.272 157 V N 0.222 120.068 119.914 -0.114 0.000 2.667 157 V HA 0.566 4.684 4.120 -0.003 0.000 0.308 157 V C 0.343 176.372 176.094 -0.108 0.000 1.048 157 V CA -0.284 61.896 62.300 -0.201 0.000 0.928 157 V CB 1.856 33.355 31.823 -0.541 0.000 1.004 157 V HN 0.870 nan 8.190 nan 0.000 0.444 158 T N 1.000 115.499 114.554 -0.092 0.000 2.885 158 T HA 0.832 5.180 4.350 -0.003 0.000 0.285 158 T C -0.928 173.727 174.700 -0.075 0.000 1.019 158 T CA -0.739 61.325 62.100 -0.060 0.000 1.010 158 T CB 1.789 70.632 68.868 -0.042 0.000 1.022 158 T HN 0.368 nan 8.240 nan 0.000 0.466 159 V N 2.312 122.199 119.914 -0.045 0.000 2.577 159 V HA 0.726 4.845 4.120 -0.003 0.000 0.303 159 V C 0.223 176.293 176.094 -0.041 0.000 1.042 159 V CA -0.799 61.452 62.300 -0.082 0.000 0.872 159 V CB 1.318 33.113 31.823 -0.046 0.000 0.998 159 V HN 1.274 nan 8.190 nan 0.000 0.423 160 S N 3.073 118.708 115.700 -0.108 0.000 2.759 160 S HA 0.841 5.309 4.470 -0.003 0.000 0.310 160 S C -1.596 172.923 174.600 -0.135 0.000 1.123 160 S CA -0.673 57.519 58.200 -0.014 0.000 0.959 160 S CB 1.977 65.183 63.200 0.009 0.000 1.172 160 S HN 0.561 nan 8.310 nan 0.000 0.539 161 W N 0.496 121.820 121.300 0.041 0.000 2.781 161 W HA 0.505 5.163 4.660 -0.003 0.000 0.333 161 W C -0.486 176.072 176.519 0.065 0.000 1.047 161 W CA -0.294 57.090 57.345 0.065 0.000 1.236 161 W CB 1.075 30.585 29.460 0.082 0.000 1.394 161 W HN 0.833 nan 8.180 nan 0.000 0.466 162 N N 2.116 120.980 118.700 0.273 0.000 2.714 162 N HA -0.226 4.512 4.740 -0.003 0.000 0.253 162 N C 0.005 175.574 175.510 0.098 0.000 1.024 162 N CA 1.682 54.834 53.050 0.170 0.000 0.726 162 N CB -1.644 36.957 38.487 0.190 0.000 0.908 162 N HN 0.528 nan 8.380 nan 0.000 0.542 163 S N -2.379 113.355 115.700 0.057 0.000 3.631 163 S HA -0.125 4.344 4.470 -0.003 0.000 0.366 163 S C 1.463 176.091 174.600 0.047 0.000 0.993 163 S CA 1.744 59.963 58.200 0.032 0.000 1.167 163 S CB -1.579 61.633 63.200 0.021 0.000 0.909 163 S HN 1.596 nan 8.310 nan 0.000 0.478 164 G N 0.031 108.874 108.800 0.072 0.000 2.284 164 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.261 164 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.261 164 G C 1.007 175.958 174.900 0.085 0.000 0.997 164 G CA 0.973 46.119 45.100 0.076 0.000 0.621 164 G HN 1.828 nan 8.290 nan 0.000 0.534 165 A N -0.859 122.012 122.820 0.085 0.000 2.125 165 A HA 0.455 4.773 4.320 -0.003 0.000 0.219 165 A C 1.251 178.893 177.584 0.098 0.000 1.156 165 A CA 1.721 53.804 52.037 0.077 0.000 0.671 165 A CB 0.007 19.043 19.000 0.061 0.000 0.794 165 A HN 1.316 nan 8.150 nan 0.000 0.459 166 L N 0.197 121.510 121.223 0.150 0.000 2.277 166 L HA 0.496 4.834 4.340 -0.003 0.000 0.284 166 L C 0.530 177.477 176.870 0.127 0.000 1.028 166 L CA 0.431 55.362 54.840 0.152 0.000 0.835 166 L CB 1.178 43.372 42.059 0.224 0.000 1.215 166 L HN 0.152 nan 8.230 nan 0.000 0.425 167 T N 0.381 114.976 114.554 0.068 0.000 3.098 167 T HA 0.155 4.503 4.350 -0.003 0.000 0.246 167 T C 0.687 175.389 174.700 0.004 0.000 0.983 167 T CA 0.060 62.187 62.100 0.045 0.000 1.094 167 T CB 0.140 69.030 68.868 0.036 0.000 1.035 167 T HN 0.490 nan 8.240 nan 0.000 0.456 168 S N 0.962 116.658 115.700 -0.006 0.000 2.537 168 S HA 0.409 4.878 4.470 -0.003 0.000 0.286 168 S C 1.476 176.039 174.600 -0.062 0.000 1.299 168 S CA 0.643 58.826 58.200 -0.028 0.000 1.067 168 S CB 0.226 63.415 63.200 -0.018 0.000 0.864 168 S HN 0.821 nan 8.310 nan 0.000 0.494 169 G N 2.080 110.840 108.800 -0.068 0.000 2.155 169 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.257 169 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.257 169 G C 0.150 174.984 174.900 -0.110 0.000 0.983 169 G CA 0.157 45.205 45.100 -0.088 0.000 0.676 169 G HN 0.702 nan 8.290 nan 0.000 0.528 170 V N 0.329 120.187 119.914 -0.092 0.000 2.583 170 V HA 0.515 4.633 4.120 -0.003 0.000 0.287 170 V C 0.406 176.524 176.094 0.040 0.000 1.051 170 V CA 0.112 62.374 62.300 -0.063 0.000 1.010 170 V CB 1.517 33.350 31.823 0.017 0.000 0.988 170 V HN 0.456 nan 8.190 nan 0.000 0.478 171 H N 2.224 121.275 119.070 -0.031 0.000 3.240 171 H HA 0.362 4.916 4.556 -0.003 0.000 0.326 171 H C -0.839 174.497 175.328 0.014 0.000 1.015 171 H CA -0.515 55.490 56.048 -0.071 0.000 1.504 171 H CB 1.136 30.816 29.762 -0.137 0.000 1.754 171 H HN 0.665 nan 8.280 nan 0.000 0.505 172 T N 5.966 120.673 114.554 0.255 0.000 2.743 172 T HA 0.189 4.538 4.350 -0.003 0.000 0.292 172 T C -0.214 174.560 174.700 0.123 0.000 0.972 172 T CA -0.303 61.924 62.100 0.213 0.000 0.967 172 T CB -0.055 68.924 68.868 0.186 0.000 0.926 172 T HN 0.265 nan 8.240 nan 0.000 0.459 173 F N 4.091 124.068 119.950 0.045 0.000 2.389 173 F HA 0.348 4.874 4.527 -0.003 0.000 0.337 173 F C -1.523 174.318 175.800 0.068 0.000 1.112 173 F CA -2.111 55.897 58.000 0.012 0.000 1.192 173 F CB 0.368 39.334 39.000 -0.057 0.000 1.185 173 F HN 0.360 nan 8.300 nan 0.000 0.552 174 P HA 0.119 nan 4.420 nan 0.000 0.270 174 P C -1.100 176.322 177.300 0.204 0.000 1.223 174 P CA -0.326 62.880 63.100 0.178 0.000 0.785 174 P CB 0.479 32.266 31.700 0.145 0.000 0.923 175 A N 2.156 125.089 122.820 0.189 0.000 2.388 175 A HA 0.289 4.608 4.320 -0.003 0.000 0.257 175 A C -0.033 177.678 177.584 0.213 0.000 1.095 175 A CA -0.408 51.765 52.037 0.226 0.000 0.791 175 A CB 0.148 19.304 19.000 0.261 0.000 1.029 175 A HN 0.440 nan 8.150 nan 0.000 0.489 176 V N 3.847 123.861 119.914 0.167 0.000 2.530 176 V HA 0.314 4.432 4.120 -0.003 0.000 0.282 176 V C -0.245 175.902 176.094 0.089 0.000 1.048 176 V CA -0.494 61.872 62.300 0.110 0.000 0.997 176 V CB 1.030 32.885 31.823 0.054 0.000 0.987 176 V HN 0.812 nan 8.190 nan 0.000 0.477 177 L N 7.752 128.992 121.223 0.029 0.000 2.261 177 L HA 0.424 4.762 4.340 -0.003 0.000 0.289 177 L C 0.270 177.051 176.870 -0.149 0.000 1.059 177 L CA 0.387 55.118 54.840 -0.181 0.000 0.816 177 L CB 0.826 42.778 42.059 -0.177 0.000 1.191 177 L HN 0.777 nan 8.230 nan 0.000 0.431 178 Q N 1.921 121.613 119.800 -0.181 0.000 2.396 178 Q HA 0.203 4.541 4.340 -0.003 0.000 0.221 178 Q C 1.112 177.038 176.000 -0.125 0.000 1.025 178 Q CA 0.364 56.095 55.803 -0.120 0.000 0.946 178 Q CB 0.636 29.313 28.738 -0.102 0.000 1.224 178 Q HN 0.788 nan 8.270 nan 0.000 0.539 179 S N -1.085 114.563 115.700 -0.087 0.000 2.607 179 S HA -0.079 4.390 4.470 -0.003 0.000 0.224 179 S C 1.365 175.912 174.600 -0.088 0.000 0.969 179 S CA 0.614 58.767 58.200 -0.078 0.000 0.927 179 S CB -0.178 62.989 63.200 -0.054 0.000 0.772 179 S HN 0.603 nan 8.310 nan 0.000 0.533 180 S N 0.038 115.676 115.700 -0.103 0.000 2.558 180 S HA 0.459 4.927 4.470 -0.003 0.000 0.217 180 S C 1.616 176.123 174.600 -0.156 0.000 0.975 180 S CA 0.348 58.483 58.200 -0.109 0.000 0.912 180 S CB -0.478 62.668 63.200 -0.090 0.000 0.776 180 S HN 1.375 nan 8.310 nan 0.000 0.526 181 G N 0.715 109.402 108.800 -0.189 0.000 2.157 181 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.248 181 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.248 181 G C -0.147 174.567 174.900 -0.310 0.000 0.979 181 G CA 0.250 45.199 45.100 -0.253 0.000 0.650 181 G HN 0.527 nan 8.290 nan 0.000 0.529 182 L N -0.194 120.868 121.223 -0.267 0.000 2.331 182 L HA 0.688 5.027 4.340 -0.003 0.000 0.275 182 L C 0.246 176.904 176.870 -0.353 0.000 1.022 182 L CA -1.503 53.211 54.840 -0.210 0.000 0.812 182 L CB 1.138 43.132 42.059 -0.107 0.000 1.257 182 L HN 0.077 nan 8.230 nan 0.000 0.435 183 Y N 0.146 120.247 120.300 -0.332 0.000 2.352 183 Y HA 0.413 4.962 4.550 -0.003 0.000 0.326 183 Y C 0.413 175.994 175.900 -0.532 0.000 1.166 183 Y CA -0.230 57.565 58.100 -0.509 0.000 1.182 183 Y CB 1.792 39.767 38.460 -0.808 0.000 1.216 183 Y HN 0.440 nan 8.280 nan 0.000 0.474 184 S N 3.202 118.887 115.700 -0.025 0.000 2.536 184 S HA 0.705 5.173 4.470 -0.003 0.000 0.287 184 S C -1.405 173.333 174.600 0.229 0.000 1.101 184 S CA -0.822 57.457 58.200 0.132 0.000 0.950 184 S CB 1.593 64.850 63.200 0.095 0.000 1.056 184 S HN 0.613 nan 8.310 nan 0.000 0.481 185 L N 1.184 122.587 121.223 0.300 0.000 2.350 185 L HA 0.855 5.193 4.340 -0.003 0.000 0.260 185 L C -1.144 175.831 176.870 0.176 0.000 1.015 185 L CA -0.253 54.734 54.840 0.245 0.000 0.821 185 L CB 2.155 44.385 42.059 0.285 0.000 1.370 185 L HN 0.646 nan 8.230 nan 0.000 0.416 186 S N 1.028 116.828 115.700 0.166 0.000 2.548 186 S HA 0.642 5.110 4.470 -0.003 0.000 0.286 186 S C -1.272 173.483 174.600 0.258 0.000 1.098 186 S CA -0.535 57.757 58.200 0.153 0.000 0.930 186 S CB 1.870 65.091 63.200 0.035 0.000 1.070 186 S HN 0.634 nan 8.310 nan 0.000 0.480 187 S N 1.770 117.639 115.700 0.281 0.000 2.594 187 S HA 0.728 5.196 4.470 -0.003 0.000 0.296 187 S C -0.844 174.013 174.600 0.429 0.000 1.124 187 S CA -0.611 57.825 58.200 0.393 0.000 1.011 187 S CB 0.520 63.977 63.200 0.429 0.000 1.016 187 S HN 0.752 nan 8.310 nan 0.000 0.485 188 V N 2.573 122.670 119.914 0.305 0.000 2.769 188 V HA 0.930 5.049 4.120 -0.003 0.000 0.312 188 V C -0.739 175.274 176.094 -0.135 0.000 1.061 188 V CA -0.730 61.633 62.300 0.103 0.000 0.931 188 V CB 1.539 33.422 31.823 0.099 0.000 1.010 188 V HN 0.592 nan 8.190 nan 0.000 0.433 189 V N 1.963 121.604 119.914 -0.455 0.000 2.604 189 V HA 0.537 4.655 4.120 -0.003 0.000 0.305 189 V C 0.336 176.211 176.094 -0.366 0.000 1.043 189 V CA -0.285 61.686 62.300 -0.548 0.000 0.888 189 V CB 1.879 33.097 31.823 -1.010 0.000 0.995 189 V HN 1.041 nan 8.190 nan 0.000 0.429 190 T N 4.491 118.903 114.554 -0.237 0.000 2.806 190 T HA 0.616 4.965 4.350 -0.003 0.000 0.290 190 T C -0.179 174.404 174.700 -0.196 0.000 0.966 190 T CA -0.266 61.728 62.100 -0.175 0.000 1.060 190 T CB 1.209 70.023 68.868 -0.089 0.000 0.927 190 T HN 0.839 nan 8.240 nan 0.000 0.485 191 V N 1.607 121.406 119.914 -0.192 0.000 3.078 191 V HA 0.752 4.870 4.120 -0.003 0.000 0.311 191 V C -3.103 172.951 176.094 -0.067 0.000 1.138 191 V CA -3.400 58.809 62.300 -0.152 0.000 1.007 191 V CB 1.748 33.395 31.823 -0.293 0.000 1.045 191 V HN 0.456 nan 8.190 nan 0.000 0.432 192 P HA 0.174 nan 4.420 nan 0.000 0.266 192 P C 1.043 178.352 177.300 0.015 0.000 1.215 192 P CA 0.571 63.676 63.100 0.008 0.000 0.763 192 P CB 1.150 32.868 31.700 0.029 0.000 0.806 193 S N 3.606 119.306 115.700 -0.000 0.000 2.381 193 S HA -0.215 4.253 4.470 -0.003 0.000 0.230 193 S C 1.791 176.406 174.600 0.024 0.000 1.052 193 S CA 2.307 60.510 58.200 0.004 0.000 1.068 193 S CB -0.851 62.347 63.200 -0.003 0.000 0.918 193 S HN 0.577 nan 8.310 nan 0.000 0.448 194 S N 0.639 116.354 115.700 0.025 0.000 2.595 194 S HA -0.007 4.461 4.470 -0.003 0.000 0.235 194 S C 1.649 176.276 174.600 0.046 0.000 0.974 194 S CA 1.019 59.236 58.200 0.030 0.000 0.942 194 S CB -0.503 62.710 63.200 0.021 0.000 0.766 194 S HN 0.716 nan 8.310 nan 0.000 0.536 195 S N 0.815 116.558 115.700 0.072 0.000 2.575 195 S HA 0.280 4.748 4.470 -0.003 0.000 0.215 195 S C 1.491 176.180 174.600 0.149 0.000 0.966 195 S CA -0.300 57.963 58.200 0.105 0.000 0.911 195 S CB -0.640 62.651 63.200 0.152 0.000 0.780 195 S HN 0.498 nan 8.310 nan 0.000 0.514 196 L N 1.121 122.427 121.223 0.139 0.000 2.131 196 L HA 0.093 4.431 4.340 -0.003 0.000 0.210 196 L C 2.648 179.590 176.870 0.120 0.000 1.092 196 L CA 1.295 56.234 54.840 0.165 0.000 0.759 196 L CB -0.720 41.401 42.059 0.104 0.000 0.903 196 L HN 0.560 nan 8.230 nan 0.000 0.435 197 G N -2.081 106.764 108.800 0.076 0.000 2.985 197 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.209 197 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.209 197 G C 1.313 176.234 174.900 0.035 0.000 1.165 197 G CA 0.581 45.714 45.100 0.056 0.000 0.776 197 G HN 0.222 nan 8.290 nan 0.000 0.541 198 T N -0.601 113.969 114.554 0.026 0.000 3.138 198 T HA 0.311 4.659 4.350 -0.003 0.000 0.245 198 T C 1.419 176.087 174.700 -0.053 0.000 0.982 198 T CA 0.743 62.841 62.100 -0.004 0.000 1.134 198 T CB -0.036 68.834 68.868 0.003 0.000 1.032 198 T HN 0.408 nan 8.240 nan 0.000 0.442 199 Q N 2.468 122.210 119.800 -0.097 0.000 2.296 199 Q HA 0.515 4.853 4.340 -0.003 0.000 0.262 199 Q C 0.321 176.065 176.000 -0.426 0.000 0.981 199 Q CA -0.385 55.240 55.803 -0.296 0.000 0.905 199 Q CB -0.457 nan 28.738 nan 0.000 1.186 199 Q HN 0.544 nan 8.270 nan 0.000 0.399 200 T N -0.071 114.272 114.554 -0.351 0.000 2.889 200 T HA 0.616 4.965 4.350 -0.003 0.000 0.291 200 T C -0.659 173.801 174.700 -0.400 0.000 0.995 200 T CA -0.230 61.725 62.100 -0.242 0.000 1.092 200 T CB 0.169 68.990 68.868 -0.078 0.000 0.954 200 T HN 0.498 nan 8.240 nan 0.000 0.506 201 Y N 2.289 122.670 120.300 0.135 0.000 2.350 201 Y HA 0.655 5.203 4.550 -0.003 0.000 0.338 201 Y C 0.075 176.132 175.900 0.262 0.000 0.961 201 Y CA -1.362 56.881 58.100 0.237 0.000 1.100 201 Y CB 1.699 40.316 38.460 0.262 0.000 1.179 201 Y HN 0.607 nan 8.280 nan 0.000 0.454 202 I N 3.848 124.655 120.570 0.395 0.000 2.478 202 I HA 0.322 4.490 4.170 -0.003 0.000 0.287 202 I C -0.699 175.353 176.117 -0.108 0.000 1.042 202 I CA -0.890 60.486 61.300 0.127 0.000 1.067 202 I CB 1.341 39.372 38.000 0.051 0.000 1.233 202 I HN 0.708 nan 8.210 nan 0.000 0.431 203 c N 3.346 121.615 118.600 -0.551 0.000 2.388 203 c HA 0.579 5.148 4.570 -0.003 0.000 0.362 203 c C -0.108 173.679 174.090 -0.504 0.000 1.266 203 c CA -0.662 55.036 56.329 -1.051 0.000 2.028 203 c CB -0.478 41.109 42.510 -1.537 0.000 2.440 203 c HN 0.810 nan 8.230 nan 0.000 0.547 204 N N 1.942 120.386 118.700 -0.426 0.000 2.417 204 N HA 0.597 5.335 4.740 -0.003 0.000 0.274 204 N C -1.179 174.193 175.510 -0.229 0.000 0.987 204 N CA -0.525 52.381 53.050 -0.240 0.000 0.912 204 N CB 1.896 40.294 38.487 -0.147 0.000 1.177 204 N HN 0.635 nan 8.380 nan 0.000 0.490 205 V N 2.126 121.928 119.914 -0.187 0.000 2.448 205 V HA 0.407 4.526 4.120 -0.003 0.000 0.295 205 V C -0.522 175.501 176.094 -0.118 0.000 1.025 205 V CA -0.730 61.471 62.300 -0.166 0.000 0.859 205 V CB 1.405 33.120 31.823 -0.179 0.000 0.988 205 V HN 0.680 nan 8.190 nan 0.000 0.431 206 N N 2.261 120.900 118.700 -0.102 0.000 2.442 206 N HA 0.313 5.052 4.740 -0.003 0.000 0.274 206 N C -0.888 174.596 175.510 -0.045 0.000 1.002 206 N CA -0.453 52.555 53.050 -0.069 0.000 0.910 206 N CB 0.972 39.419 38.487 -0.066 0.000 1.244 206 N HN 0.802 nan 8.380 nan 0.000 0.492 207 H N 3.570 122.552 119.070 -0.148 0.000 2.697 207 H HA 0.190 4.744 4.556 -0.003 0.000 0.270 207 H C 0.521 175.794 175.328 -0.091 0.000 1.188 207 H CA -0.251 55.705 56.048 -0.154 0.000 1.322 207 H CB 0.849 30.503 29.762 -0.179 0.000 1.405 207 H HN 0.601 nan 8.280 nan 0.000 0.502 208 K N 3.724 123.965 120.400 -0.266 0.000 2.063 208 K HA -0.076 4.242 4.320 -0.003 0.000 0.208 208 K C -0.943 175.469 176.600 -0.313 0.000 1.048 208 K CA 1.334 57.481 56.287 -0.234 0.000 0.928 208 K CB -0.358 32.048 32.500 -0.156 0.000 0.713 208 K HN 0.443 nan 8.250 nan 0.000 0.442 209 P HA -0.155 nan 4.420 nan 0.000 0.218 209 P C 0.627 177.782 177.300 -0.242 0.000 1.146 209 P CA 1.573 64.455 63.100 -0.363 0.000 0.813 209 P CB 0.090 31.537 31.700 -0.422 0.000 0.778 210 S N -3.603 111.925 115.700 -0.286 0.000 2.663 210 S HA 0.198 4.666 4.470 -0.003 0.000 0.243 210 S C 0.392 174.975 174.600 -0.030 0.000 1.009 210 S CA -0.481 57.692 58.200 -0.045 0.000 0.988 210 S CB -0.900 62.381 63.200 0.135 0.000 0.896 210 S HN -0.087 nan 8.310 nan 0.000 0.502 211 N N 1.337 119.988 118.700 -0.081 0.000 2.735 211 N HA -0.121 4.617 4.740 -0.003 0.000 0.248 211 N C -0.992 174.503 175.510 -0.025 0.000 1.083 211 N CA 1.389 54.409 53.050 -0.051 0.000 0.703 211 N CB -2.074 36.393 38.487 -0.034 0.000 1.005 211 N HN 0.591 nan 8.380 nan 0.000 0.550 212 T N 0.548 115.096 114.554 -0.009 0.000 2.744 212 T HA 0.442 4.790 4.350 -0.003 0.000 0.291 212 T C 0.490 175.179 174.700 -0.018 0.000 0.957 212 T CA -0.387 61.718 62.100 0.009 0.000 1.002 212 T CB 1.397 70.303 68.868 0.062 0.000 0.919 212 T HN -0.031 nan 8.240 nan 0.000 0.468 213 K N 2.462 122.843 120.400 -0.032 0.000 2.413 213 K HA 0.670 4.988 4.320 -0.003 0.000 0.257 213 K C -1.154 175.411 176.600 -0.058 0.000 0.946 213 K CA -0.495 55.763 56.287 -0.048 0.000 0.823 213 K CB 1.808 34.281 32.500 -0.044 0.000 1.109 213 K HN 0.333 nan 8.250 nan 0.000 0.427 214 V N 2.841 122.707 119.914 -0.080 0.000 2.638 214 V HA 0.389 4.507 4.120 -0.003 0.000 0.306 214 V C -1.056 174.972 176.094 -0.110 0.000 1.052 214 V CA -0.968 61.276 62.300 -0.092 0.000 0.885 214 V CB 2.128 33.883 31.823 -0.112 0.000 0.999 214 V HN 0.677 nan 8.190 nan 0.000 0.424 215 D N 3.470 123.814 120.400 -0.094 0.000 2.308 215 D HA 0.492 5.131 4.640 -0.003 0.000 0.242 215 D C -0.478 175.768 176.300 -0.090 0.000 1.059 215 D CA -0.491 53.449 54.000 -0.099 0.000 0.830 215 D CB 2.452 43.212 40.800 -0.067 0.000 1.161 215 D HN 0.360 nan 8.370 nan 0.000 0.494 216 K N 1.943 122.275 120.400 -0.114 0.000 2.376 216 K HA 0.182 4.500 4.320 -0.003 0.000 0.257 216 K C -0.428 176.155 176.600 -0.028 0.000 0.939 216 K CA -0.965 55.279 56.287 -0.072 0.000 0.809 216 K CB 1.027 33.473 32.500 -0.090 0.000 1.121 216 K HN 0.074 nan 8.250 nan 0.000 0.425 217 K N 3.645 124.059 120.400 0.024 0.000 2.258 217 K HA 0.221 4.539 4.320 -0.003 0.000 0.284 217 K C -1.055 175.617 176.600 0.120 0.000 1.051 217 K CA -0.428 55.905 56.287 0.078 0.000 0.923 217 K CB 1.131 33.670 32.500 0.065 0.000 1.046 217 K HN 0.264 nan 8.250 nan 0.000 0.474 218 V N 4.082 124.115 119.914 0.198 0.000 2.311 218 V HA 0.245 4.363 4.120 -0.003 0.000 0.275 218 V C 0.017 176.237 176.094 0.211 0.000 1.022 218 V CA -0.698 61.733 62.300 0.218 0.000 0.830 218 V CB 0.460 32.468 31.823 0.308 0.000 1.012 218 V HN 0.770 nan 8.190 nan 0.000 0.452 219 E N 5.471 125.762 120.200 0.152 0.000 2.227 219 E HA 0.463 4.811 4.350 -0.003 0.000 0.268 219 E C -2.534 174.134 176.600 0.114 0.000 0.990 219 E CA -2.024 54.456 56.400 0.134 0.000 0.856 219 E CB 1.307 31.069 29.700 0.103 0.000 1.159 219 E HN 0.442 nan 8.360 nan 0.000 0.401 220 P HA -0.009 nan 4.420 nan 0.000 0.268 220 P C -0.877 176.461 177.300 0.063 0.000 1.205 220 P CA 0.047 63.193 63.100 0.076 0.000 0.771 220 P CB 0.450 32.193 31.700 0.071 0.000 0.858 221 K N 1.450 121.877 120.400 0.045 0.000 2.485 221 K HA 0.137 4.455 4.320 -0.003 0.000 0.277 221 K C 0.694 177.315 176.600 0.035 0.000 0.990 221 K CA 0.127 56.437 56.287 0.038 0.000 0.994 221 K CB 0.182 32.694 32.500 0.020 0.000 0.906 221 K HN 0.509 nan 8.250 nan 0.000 0.488 222 S N 2.399 118.132 115.700 0.054 0.000 2.580 222 S HA 0.021 4.489 4.470 -0.003 0.000 0.274 222 S C 0.341 174.935 174.600 -0.009 0.000 1.329 222 S CA -0.541 57.703 58.200 0.073 0.000 1.036 222 S CB 0.765 64.061 63.200 0.160 0.000 0.919 222 S HN 0.641 nan 8.310 nan 0.000 0.515 223 E N 2.475 122.587 120.200 -0.147 0.000 2.354 223 E HA 0.293 4.641 4.350 -0.003 0.000 0.260 223 E C -1.068 175.123 176.600 -0.682 0.000 1.405 223 E CA -0.310 55.873 56.400 -0.362 0.000 1.728 223 E CB -0.515 28.935 29.700 -0.417 0.000 1.471 223 E HN 0.545 nan 8.360 nan 0.000 0.441 224 F N 0.000 119.956 119.950 0.010 0.000 2.286 224 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 224 F CA 0.000 58.005 58.000 0.008 0.000 1.383 224 F CB 0.000 39.005 39.000 0.009 0.000 1.145 224 F HN 0.000 nan 8.300 nan 0.000 0.574