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 6msf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.073 52.037 0.059 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 S N 0.002 115.760 115.700 0.096 0.000 2.570 2 S HA 0.491 4.961 4.470 0.000 0.000 0.286 2 S C -0.463 174.229 174.600 0.153 0.000 1.143 2 S CA 0.115 58.398 58.200 0.139 0.000 0.921 2 S CB 0.820 64.110 63.200 0.150 0.000 1.108 2 S HN 1.567 nan 8.310 nan 0.000 0.456 3 N N 2.266 121.084 118.700 0.195 0.000 2.184 3 N HA 0.132 4.872 4.740 0.000 0.000 0.206 3 N C -0.232 175.500 175.510 0.369 0.000 1.151 3 N CA -0.148 53.026 53.050 0.206 0.000 0.878 3 N CB -0.048 38.529 38.487 0.150 0.000 1.014 3 N HN 0.394 nan 8.380 nan 0.000 0.512 4 F N 3.128 123.172 119.950 0.157 0.000 2.660 4 F HA 0.409 4.936 4.527 0.000 0.000 0.342 4 F C -0.054 175.851 175.800 0.175 0.000 1.195 4 F CA -0.885 57.191 58.000 0.126 0.000 1.300 4 F CB -0.850 38.106 39.000 -0.072 0.000 1.616 4 F HN -0.006 nan 8.300 nan 0.000 0.592 5 T N -0.574 114.161 114.554 0.301 0.000 2.883 5 T HA 0.421 4.771 4.350 0.000 0.000 0.284 5 T C -0.358 174.573 174.700 0.384 0.000 1.041 5 T CA -1.062 61.140 62.100 0.169 0.000 1.007 5 T CB 1.659 70.615 68.868 0.147 0.000 1.220 5 T HN 0.434 nan 8.240 nan 0.000 0.552 6 Q N 0.336 120.269 119.800 0.221 0.000 2.306 6 Q HA 0.576 4.916 4.340 0.000 0.000 0.241 6 Q C -1.122 175.033 176.000 0.258 0.000 0.948 6 Q CA -0.848 55.089 55.803 0.224 0.000 0.886 6 Q CB 0.537 29.310 28.738 0.059 0.000 1.227 6 Q HN 0.766 nan 8.270 nan 0.000 0.457 7 F N -1.835 118.087 119.950 -0.046 0.000 2.711 7 F HA 0.593 5.120 4.527 -0.000 0.000 0.313 7 F C -1.701 174.026 175.800 -0.121 0.000 1.141 7 F CA -1.527 56.414 58.000 -0.098 0.000 0.941 7 F CB 0.809 39.715 39.000 -0.156 0.000 1.349 7 F HN 0.247 nan 8.300 nan 0.000 0.464 8 V N 3.298 123.226 119.914 0.024 0.000 2.389 8 V HA 0.123 4.243 4.120 0.000 0.000 0.264 8 V C 0.677 176.726 176.094 -0.076 0.000 1.049 8 V CA -0.157 62.082 62.300 -0.103 0.000 0.932 8 V CB 0.646 32.446 31.823 -0.038 0.000 1.011 8 V HN 0.894 nan 8.190 nan 0.000 0.475 9 L N 6.613 127.658 121.223 -0.296 0.000 2.127 9 L HA 0.231 4.571 4.340 0.000 0.000 0.203 9 L C 0.718 177.511 176.870 -0.128 0.000 1.080 9 L CA 1.741 56.461 54.840 -0.199 0.000 0.768 9 L CB 0.487 42.334 42.059 -0.354 0.000 0.924 9 L HN 0.435 nan 8.230 nan 0.000 0.444 10 V N 1.136 120.927 119.914 -0.204 0.000 2.407 10 V HA 0.300 4.420 4.120 0.000 0.000 0.291 10 V C -0.953 175.073 176.094 -0.113 0.000 1.018 10 V CA -0.829 61.383 62.300 -0.146 0.000 0.842 10 V CB 1.203 32.906 31.823 -0.200 0.000 0.996 10 V HN 0.072 nan 8.190 nan 0.000 0.426 11 D N 4.156 124.519 120.400 -0.063 0.000 2.494 11 D HA 0.129 4.769 4.640 0.000 0.000 0.217 11 D C 0.098 176.375 176.300 -0.038 0.000 1.153 11 D CA -0.111 53.860 54.000 -0.047 0.000 0.954 11 D CB 0.276 41.059 40.800 -0.028 0.000 1.034 11 D HN 0.379 nan 8.370 nan 0.000 0.518 12 N N 2.376 121.048 118.700 -0.046 0.000 3.324 12 N HA 0.325 5.065 4.740 0.000 0.000 0.302 12 N C 0.835 176.329 175.510 -0.027 0.000 1.360 12 N CA 0.314 53.344 53.050 -0.032 0.000 1.190 12 N CB 0.355 38.821 38.487 -0.036 0.000 1.462 12 N HN 0.654 nan 8.380 nan 0.000 0.532 13 G N 0.829 109.616 108.800 -0.023 0.000 2.527 13 G HA2 -0.258 3.702 3.960 0.000 0.000 0.262 13 G HA3 -0.258 3.702 3.960 0.000 0.000 0.262 13 G C 0.516 175.403 174.900 -0.023 0.000 1.153 13 G CA -0.013 45.075 45.100 -0.019 0.000 0.954 13 G HN 0.527 nan 8.290 nan 0.000 0.552 14 G N -0.890 107.897 108.800 -0.022 0.000 3.695 14 G HA2 0.570 4.530 3.960 0.000 0.000 0.277 14 G HA3 0.570 4.530 3.960 0.000 0.000 0.277 14 G C 0.950 175.834 174.900 -0.027 0.000 1.001 14 G CA 1.667 46.753 45.100 -0.024 0.000 0.837 14 G HN 1.732 nan 8.290 nan 0.000 0.492 15 T N -3.485 111.052 114.554 -0.028 0.000 3.393 15 T HA 0.206 4.556 4.350 0.000 0.000 0.231 15 T C 2.110 176.788 174.700 -0.037 0.000 0.983 15 T CA 1.009 63.092 62.100 -0.029 0.000 1.272 15 T CB -0.263 68.592 68.868 -0.022 0.000 1.214 15 T HN 0.132 nan 8.240 nan 0.000 0.368 16 G N 2.623 111.401 108.800 -0.035 0.000 3.302 16 G HA2 0.193 4.153 3.960 0.000 0.000 0.220 16 G HA3 0.193 4.153 3.960 0.000 0.000 0.220 16 G C -0.494 174.367 174.900 -0.065 0.000 1.297 16 G CA -0.289 44.786 45.100 -0.042 0.000 1.213 16 G HN 0.455 nan 8.290 nan 0.000 0.508 17 D N -0.047 120.309 120.400 -0.074 0.000 2.424 17 D HA 0.230 4.870 4.640 0.000 0.000 0.244 17 D C 0.086 176.294 176.300 -0.154 0.000 1.134 17 D CA 0.092 54.030 54.000 -0.103 0.000 0.881 17 D CB 2.031 42.779 40.800 -0.086 0.000 1.191 17 D HN -0.106 nan 8.370 nan 0.000 0.445 18 V N 3.225 122.999 119.914 -0.233 0.000 2.333 18 V HA 0.226 4.346 4.120 0.000 0.000 0.274 18 V C 0.517 176.402 176.094 -0.348 0.000 1.028 18 V CA -0.325 61.759 62.300 -0.361 0.000 0.851 18 V CB 1.366 32.776 31.823 -0.689 0.000 1.000 18 V HN 0.473 nan 8.190 nan 0.000 0.456 19 T N 4.676 119.064 114.554 -0.276 0.000 2.867 19 T HA 0.569 4.919 4.350 0.000 0.000 0.282 19 T C -0.471 174.052 174.700 -0.295 0.000 1.000 19 T CA -0.218 61.717 62.100 -0.275 0.000 1.042 19 T CB 1.862 70.628 68.868 -0.170 0.000 0.973 19 T HN 0.342 nan 8.240 nan 0.000 0.465 20 V N 2.375 122.038 119.914 -0.418 0.000 2.555 20 V HA 0.858 4.978 4.120 0.000 0.000 0.302 20 V C -0.440 175.562 176.094 -0.153 0.000 1.038 20 V CA -0.492 61.613 62.300 -0.325 0.000 0.887 20 V CB 1.622 33.127 31.823 -0.530 0.000 0.991 20 V HN 1.079 nan 8.190 nan 0.000 0.434 21 A N 6.892 129.733 122.820 0.035 0.000 2.413 21 A HA 0.957 5.277 4.320 0.000 0.000 0.307 21 A C -2.952 174.646 177.584 0.022 0.000 1.087 21 A CA -2.036 50.054 52.037 0.089 0.000 0.750 21 A CB 1.897 20.887 19.000 -0.017 0.000 1.296 21 A HN 0.626 nan 8.150 nan 0.000 0.423 22 P HA -0.003 nan 4.420 nan 0.000 0.261 22 P C 0.629 177.732 177.300 -0.328 0.000 1.173 22 P CA 0.980 63.598 63.100 -0.803 0.000 0.760 22 P CB 0.975 31.839 31.700 -1.394 0.000 0.783 23 S N 2.405 118.009 115.700 -0.161 0.000 2.931 23 S HA 0.114 4.584 4.470 0.000 0.000 0.251 23 S C 0.357 174.995 174.600 0.064 0.000 1.078 23 S CA -0.000 58.189 58.200 -0.017 0.000 0.835 23 S CB 0.099 63.315 63.200 0.027 0.000 0.798 23 S HN 0.570 nan 8.310 nan 0.000 0.495 24 N N -0.522 118.263 118.700 0.141 0.000 2.598 24 N HA 0.259 4.999 4.740 0.000 0.000 0.263 24 N C -2.320 173.314 175.510 0.206 0.000 1.254 24 N CA -0.294 52.857 53.050 0.168 0.000 0.863 24 N CB 1.542 40.089 38.487 0.100 0.000 1.586 24 N HN 0.216 nan 8.380 nan 0.000 0.491 25 F N 2.006 121.930 119.950 -0.043 0.000 2.566 25 F HA 0.558 5.085 4.527 -0.000 0.000 0.347 25 F C -0.904 174.811 175.800 -0.141 0.000 1.515 25 F CA -0.820 57.044 58.000 -0.226 0.000 1.103 25 F CB -0.175 38.542 39.000 -0.471 0.000 1.385 25 F HN 0.569 nan 8.300 nan 0.000 0.560 26 A N 1.365 124.269 122.820 0.139 0.000 2.306 26 A HA 0.533 4.853 4.320 0.000 0.000 0.314 26 A C 0.547 178.144 177.584 0.022 0.000 1.164 26 A CA -0.235 51.813 52.037 0.019 0.000 0.822 26 A CB 0.098 19.112 19.000 0.023 0.000 1.130 26 A HN 0.633 nan 8.150 nan 0.000 0.496 27 N N 0.495 119.169 118.700 -0.044 0.000 2.740 27 N HA -0.186 4.554 4.740 0.000 0.000 0.248 27 N C 0.798 176.308 175.510 -0.000 0.000 1.062 27 N CA 1.450 54.482 53.050 -0.030 0.000 0.704 27 N CB -1.170 37.316 38.487 -0.002 0.000 0.968 27 N HN 2.030 nan 8.380 nan 0.000 0.547 28 G N -2.161 106.623 108.800 -0.026 0.000 2.155 28 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 28 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 28 G C 0.008 175.070 174.900 0.270 0.000 0.983 28 G CA 0.414 45.573 45.100 0.098 0.000 0.676 28 G HN 0.514 nan 8.290 nan 0.000 0.528 29 V N 0.860 120.932 119.914 0.263 0.000 2.326 29 V HA 0.746 4.866 4.120 0.000 0.000 0.281 29 V C 0.681 176.796 176.094 0.035 0.000 1.015 29 V CA -0.530 61.859 62.300 0.148 0.000 0.823 29 V CB 1.213 33.096 31.823 0.100 0.000 1.009 29 V HN 1.003 nan 8.190 nan 0.000 0.436 30 A N 4.344 126.954 122.820 -0.351 0.000 2.409 30 A HA 0.635 4.955 4.320 0.000 0.000 0.262 30 A C 0.066 177.464 177.584 -0.310 0.000 1.113 30 A CA -0.184 51.314 52.037 -0.899 0.000 0.790 30 A CB 0.408 18.582 19.000 -1.375 0.000 1.046 30 A HN 0.898 nan 8.150 nan 0.000 0.496 31 E N 2.982 123.042 120.200 -0.234 0.000 2.256 31 E HA 0.431 4.781 4.350 0.000 0.000 0.268 31 E C -1.549 175.088 176.600 0.062 0.000 0.877 31 E CA -0.573 55.870 56.400 0.072 0.000 0.757 31 E CB 1.149 30.909 29.700 0.100 0.000 1.183 31 E HN 0.752 nan 8.360 nan 0.000 0.418 32 W N 4.891 126.286 121.300 0.159 0.000 2.689 32 W HA 0.567 5.227 4.660 -0.000 0.000 0.340 32 W C -0.413 176.121 176.519 0.025 0.000 1.060 32 W CA -0.874 56.515 57.345 0.074 0.000 1.218 32 W CB 1.803 31.304 29.460 0.067 0.000 1.410 32 W HN 0.387 nan 8.180 nan 0.000 0.528 33 I N 1.957 122.647 120.570 0.201 0.000 2.656 33 I HA 0.085 4.255 4.170 0.000 0.000 0.292 33 I C 0.376 176.525 176.117 0.053 0.000 1.144 33 I CA -0.683 60.685 61.300 0.115 0.000 1.038 33 I CB 2.023 40.072 38.000 0.082 0.000 1.244 33 I HN 0.299 nan 8.210 nan 0.000 0.420 34 S N 3.338 119.065 115.700 0.045 0.000 2.614 34 S HA 0.369 4.839 4.470 0.000 0.000 0.265 34 S C 0.368 174.971 174.600 0.006 0.000 1.303 34 S CA -0.408 57.788 58.200 -0.006 0.000 1.000 34 S CB 1.559 64.765 63.200 0.010 0.000 0.935 34 S HN 0.617 nan 8.310 nan 0.000 0.551 35 S N 1.062 116.751 115.700 -0.017 0.000 2.617 35 S HA 0.352 4.822 4.470 0.000 0.000 0.259 35 S C 0.439 175.038 174.600 -0.001 0.000 1.301 35 S CA -0.160 58.033 58.200 -0.011 0.000 0.984 35 S CB -0.655 62.531 63.200 -0.023 0.000 0.954 35 S HN 0.862 nan 8.310 nan 0.000 0.572 36 N N -0.520 118.178 118.700 -0.004 0.000 6.932 36 N HA -0.179 4.561 4.740 0.000 0.000 0.423 36 N C -0.892 174.618 175.510 0.000 0.000 0.940 36 N CA 0.815 53.863 53.050 -0.003 0.000 1.283 36 N CB -1.196 37.288 38.487 -0.004 0.000 0.827 36 N HN 0.705 nan 8.380 nan 0.000 0.267 37 S N 1.166 116.864 115.700 -0.004 0.000 3.074 37 S HA -0.135 4.335 4.470 0.000 0.000 0.359 37 S C 1.494 176.092 174.600 -0.002 0.000 1.207 37 S CA 0.446 58.643 58.200 -0.005 0.000 1.061 37 S CB 0.779 63.971 63.200 -0.013 0.000 0.769 37 S HN 0.571 nan 8.310 nan 0.000 0.512 38 R N 4.040 124.541 120.500 0.003 0.000 2.117 38 R HA -0.161 4.179 4.340 0.000 0.000 0.243 38 R C 2.331 178.630 176.300 -0.002 0.000 1.143 38 R CA 2.227 58.333 56.100 0.009 0.000 0.968 38 R CB -1.270 29.038 30.300 0.014 0.000 0.863 38 R HN 0.787 nan 8.270 nan 0.000 0.444 39 S N -0.433 115.262 115.700 -0.009 0.000 2.419 39 S HA -0.197 4.273 4.470 0.000 0.000 0.235 39 S C 1.317 175.888 174.600 -0.048 0.000 1.019 39 S CA 1.394 59.581 58.200 -0.022 0.000 0.982 39 S CB -0.233 62.954 63.200 -0.020 0.000 0.789 39 S HN 0.626 nan 8.310 nan 0.000 0.490 40 Q N 0.573 120.343 119.800 -0.049 0.000 2.155 40 Q HA 0.559 4.899 4.340 0.000 0.000 0.220 40 Q C 0.176 176.137 176.000 -0.066 0.000 0.819 40 Q CA -0.054 55.701 55.803 -0.081 0.000 1.032 40 Q CB 0.944 29.641 28.738 -0.068 0.000 1.151 40 Q HN 0.645 nan 8.270 nan 0.000 0.487 41 A N 0.296 123.098 122.820 -0.030 0.000 2.286 41 A HA 0.471 4.792 4.320 0.000 0.000 0.286 41 A C -0.999 176.593 177.584 0.013 0.000 1.097 41 A CA -0.324 51.734 52.037 0.036 0.000 0.821 41 A CB 0.325 19.354 19.000 0.049 0.000 1.076 41 A HN 0.195 nan 8.150 nan 0.000 0.490 42 Y N 0.428 120.694 120.300 -0.057 0.000 2.304 42 Y HA 0.460 5.010 4.550 0.000 0.000 0.327 42 Y C 0.668 176.557 175.900 -0.019 0.000 1.209 42 Y CA 0.612 58.678 58.100 -0.057 0.000 1.299 42 Y CB 1.110 39.523 38.460 -0.079 0.000 1.249 42 Y HN 0.688 nan 8.280 nan 0.000 0.519 43 K N 1.467 121.949 120.400 0.137 0.000 2.422 43 K HA 0.799 5.119 4.320 0.000 0.000 0.251 43 K C -2.182 174.522 176.600 0.174 0.000 0.933 43 K CA -0.642 55.733 56.287 0.146 0.000 0.798 43 K CB 1.555 34.122 32.500 0.111 0.000 1.238 43 K HN 0.472 nan 8.250 nan 0.000 0.428 44 V N 2.701 122.765 119.914 0.250 0.000 2.686 44 V HA 0.474 4.594 4.120 0.000 0.000 0.306 44 V C -0.735 175.621 176.094 0.437 0.000 1.065 44 V CA -0.662 61.810 62.300 0.287 0.000 0.894 44 V CB 1.873 33.835 31.823 0.231 0.000 1.004 44 V HN 1.021 nan 8.190 nan 0.000 0.424 45 T N 0.705 115.463 114.554 0.341 0.000 2.906 45 T HA 0.801 5.151 4.350 0.000 0.000 0.295 45 T C -0.890 173.995 174.700 0.309 0.000 1.061 45 T CA -0.753 61.549 62.100 0.337 0.000 1.000 45 T CB 1.874 70.869 68.868 0.211 0.000 1.103 45 T HN 0.993 nan 8.240 nan 0.000 0.486 46 C N 2.294 121.767 119.300 0.288 0.000 2.985 46 C HA 0.911 5.371 4.460 0.000 0.000 0.332 46 C C -1.184 173.894 174.990 0.146 0.000 1.164 46 C CA 0.244 59.405 59.018 0.240 0.000 1.347 46 C CB 0.677 28.615 27.740 0.331 0.000 1.764 46 C HN 1.591 nan 8.230 nan 0.000 0.489 47 S N 3.289 119.074 115.700 0.141 0.000 2.547 47 S HA 0.839 5.309 4.470 0.000 0.000 0.270 47 S C -1.407 173.201 174.600 0.013 0.000 1.150 47 S CA -0.598 57.651 58.200 0.082 0.000 0.850 47 S CB 1.035 64.278 63.200 0.072 0.000 1.118 47 S HN 1.514 nan 8.310 nan 0.000 0.461 48 V N 0.713 120.572 119.914 -0.091 0.000 2.914 48 V HA 0.956 5.076 4.120 0.000 0.000 0.314 48 V C -0.323 175.662 176.094 -0.180 0.000 1.084 48 V CA -1.039 61.078 62.300 -0.307 0.000 0.963 48 V CB 1.508 33.000 31.823 -0.551 0.000 1.025 48 V HN 1.303 nan 8.190 nan 0.000 0.432 49 R N 1.403 121.790 120.500 -0.188 0.000 2.692 49 R HA 0.645 4.985 4.340 0.000 0.000 0.269 49 R C -1.340 174.892 176.300 -0.113 0.000 1.030 49 R CA -0.964 55.068 56.100 -0.113 0.000 0.882 49 R CB 1.771 32.032 30.300 -0.066 0.000 1.250 49 R HN 0.539 nan 8.270 nan 0.000 0.465 50 Q N 1.195 120.944 119.800 -0.084 0.000 2.389 50 Q HA 0.182 4.522 4.340 0.000 0.000 0.244 50 Q C 0.168 176.137 176.000 -0.052 0.000 1.056 50 Q CA 0.116 55.874 55.803 -0.074 0.000 0.908 50 Q CB 1.243 29.941 28.738 -0.066 0.000 1.273 50 Q HN 0.800 nan 8.270 nan 0.000 0.471 51 S N 1.413 117.086 115.700 -0.045 0.000 2.428 51 S HA 0.016 4.486 4.470 0.000 0.000 0.230 51 S C 0.780 175.369 174.600 -0.020 0.000 1.014 51 S CA 0.509 58.693 58.200 -0.026 0.000 0.957 51 S CB -0.037 63.154 63.200 -0.015 0.000 0.784 51 S HN 0.609 nan 8.310 nan 0.000 0.499 52 S N -0.935 114.750 115.700 -0.025 0.000 2.688 52 S HA 0.769 5.239 4.470 0.000 0.000 0.275 52 S C 0.743 175.326 174.600 -0.030 0.000 1.175 52 S CA -0.329 57.860 58.200 -0.018 0.000 0.818 52 S CB 0.777 63.974 63.200 -0.006 0.000 1.157 52 S HN 0.451 nan 8.310 nan 0.000 0.482 53 A N 0.519 123.327 122.820 -0.021 0.000 1.972 53 A HA -0.019 4.301 4.320 0.000 0.000 0.219 53 A C 1.988 179.537 177.584 -0.059 0.000 1.169 53 A CA 1.545 53.564 52.037 -0.031 0.000 0.635 53 A CB -0.790 18.205 19.000 -0.009 0.000 0.810 53 A HN 0.763 nan 8.150 nan 0.000 0.446 54 Q N -0.649 119.124 119.800 -0.046 0.000 2.391 54 Q HA 0.111 4.451 4.340 0.000 0.000 0.211 54 Q C -0.436 175.497 176.000 -0.111 0.000 0.908 54 Q CA 0.167 55.917 55.803 -0.089 0.000 0.920 54 Q CB 0.179 28.935 28.738 0.030 0.000 1.056 54 Q HN 0.564 nan 8.270 nan 0.000 0.523 55 N N 1.068 119.731 118.700 -0.061 0.000 2.319 55 N HA 0.369 5.109 4.740 0.000 0.000 0.305 55 N C -0.832 174.645 175.510 -0.055 0.000 1.103 55 N CA -0.365 52.657 53.050 -0.045 0.000 0.815 55 N CB 1.952 40.436 38.487 -0.006 0.000 1.288 55 N HN -0.050 nan 8.380 nan 0.000 0.493 56 R N 0.638 121.108 120.500 -0.049 0.000 2.589 56 R HA 0.426 4.766 4.340 0.000 0.000 0.293 56 R C -0.513 175.754 176.300 -0.054 0.000 0.963 56 R CA -0.653 55.396 56.100 -0.084 0.000 0.905 56 R CB 1.884 32.121 30.300 -0.103 0.000 1.144 56 R HN 0.440 nan 8.270 nan 0.000 0.459 57 K N 2.219 122.555 120.400 -0.106 0.000 2.443 57 K HA 0.314 4.634 4.320 0.000 0.000 0.252 57 K C -1.661 174.886 176.600 -0.088 0.000 0.933 57 K CA -0.542 55.729 56.287 -0.027 0.000 0.792 57 K CB 1.095 33.594 32.500 -0.002 0.000 1.185 57 K HN 0.387 nan 8.250 nan 0.000 0.425 58 Y N 1.030 121.340 120.300 0.018 0.000 2.361 58 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 58 Y C -0.038 175.880 175.900 0.031 0.000 1.101 58 Y CA -0.394 57.721 58.100 0.025 0.000 1.137 58 Y CB 2.483 40.955 38.460 0.021 0.000 1.207 58 Y HN 0.415 nan 8.280 nan 0.000 0.463 59 T N 5.212 119.883 114.554 0.195 0.000 2.930 59 T HA 0.456 4.806 4.350 0.000 0.000 0.313 59 T C -0.817 173.971 174.700 0.147 0.000 1.019 59 T CA -0.526 61.656 62.100 0.138 0.000 1.004 59 T CB 0.035 68.960 68.868 0.095 0.000 0.987 59 T HN 0.222 nan 8.240 nan 0.000 0.456 60 I N 2.912 123.562 120.570 0.132 0.000 2.412 60 I HA 0.576 4.746 4.170 0.000 0.000 0.296 60 I C 0.188 176.376 176.117 0.118 0.000 0.987 60 I CA -1.001 60.374 61.300 0.125 0.000 1.180 60 I CB 1.488 39.538 38.000 0.083 0.000 1.340 60 I HN 0.429 nan 8.210 nan 0.000 0.455 61 K N 3.919 124.402 120.400 0.138 0.000 2.468 61 K HA 0.769 5.089 4.320 0.000 0.000 0.252 61 K C -1.431 175.257 176.600 0.147 0.000 0.932 61 K CA -0.522 55.849 56.287 0.141 0.000 0.794 61 K CB 2.990 35.580 32.500 0.150 0.000 1.241 61 K HN 0.340 nan 8.250 nan 0.000 0.428 62 V N 1.988 121.982 119.914 0.133 0.000 2.789 62 V HA 0.406 4.526 4.120 0.000 0.000 0.311 62 V C -1.043 175.094 176.094 0.070 0.000 1.073 62 V CA -0.858 61.510 62.300 0.114 0.000 0.921 62 V CB 2.160 34.044 31.823 0.101 0.000 1.009 62 V HN 0.738 nan 8.190 nan 0.000 0.426 63 E N 1.957 122.167 120.200 0.017 0.000 2.218 63 E HA 0.597 4.947 4.350 0.000 0.000 0.263 63 E C -1.584 174.882 176.600 -0.224 0.000 0.879 63 E CA -0.500 55.808 56.400 -0.154 0.000 0.762 63 E CB 2.522 32.124 29.700 -0.163 0.000 1.166 63 E HN 0.440 nan 8.360 nan 0.000 0.415 64 V N 5.543 125.280 119.914 -0.294 0.000 2.357 64 V HA 0.375 4.495 4.120 0.000 0.000 0.284 64 V C -2.140 173.653 176.094 -0.502 0.000 1.018 64 V CA -1.715 60.316 62.300 -0.449 0.000 0.841 64 V CB 1.148 32.880 31.823 -0.152 0.000 0.991 64 V HN 0.559 nan 8.190 nan 0.000 0.437 65 P HA 0.411 nan 4.420 nan 0.000 0.287 65 P C -1.253 175.680 177.300 -0.613 0.000 1.270 65 P CA -0.999 61.761 63.100 -0.567 0.000 0.844 65 P CB 1.766 33.172 31.700 -0.489 0.000 1.068 66 K N 2.500 122.419 120.400 -0.801 0.000 2.347 66 K HA 0.299 4.619 4.320 0.000 0.000 0.262 66 K C -0.887 175.356 176.600 -0.596 0.000 1.052 66 K CA -0.674 55.043 56.287 -0.951 0.000 0.946 66 K CB -0.409 30.833 32.500 -2.097 0.000 1.220 66 K HN 0.130 nan 8.250 nan 0.000 0.450 67 V N 3.358 123.054 119.914 -0.364 0.000 2.673 67 V HA 0.459 4.579 4.120 0.000 0.000 0.303 67 V C 0.382 176.358 176.094 -0.196 0.000 1.046 67 V CA 0.526 62.687 62.300 -0.231 0.000 1.126 67 V CB 0.283 32.023 31.823 -0.139 0.000 0.934 67 V HN 0.917 nan 8.190 nan 0.000 0.487 68 A N 3.843 126.571 122.820 -0.153 0.000 2.610 68 A HA 0.751 5.071 4.320 0.000 0.000 0.291 68 A C -0.498 177.043 177.584 -0.072 0.000 1.086 68 A CA -0.639 51.333 52.037 -0.108 0.000 0.677 68 A CB 1.761 20.689 19.000 -0.119 0.000 1.278 68 A HN 0.617 nan 8.150 nan 0.000 0.414 69 T N 1.910 116.435 114.554 -0.048 0.000 2.756 69 T HA 0.481 4.831 4.350 0.000 0.000 0.290 69 T C -0.172 174.514 174.700 -0.023 0.000 0.985 69 T CA -0.152 61.928 62.100 -0.033 0.000 0.955 69 T CB 0.963 69.816 68.868 -0.024 0.000 0.930 69 T HN 0.662 nan 8.240 nan 0.000 0.451 70 Q N 2.669 122.457 119.800 -0.020 0.000 2.243 70 Q HA 0.448 4.788 4.340 0.000 0.000 0.252 70 Q C -1.077 174.920 176.000 -0.006 0.000 0.909 70 Q CA -0.335 55.461 55.803 -0.011 0.000 0.922 70 Q CB 0.824 29.557 28.738 -0.009 0.000 1.215 70 Q HN 0.502 nan 8.270 nan 0.000 0.427 71 T N 3.181 117.734 114.554 -0.002 0.000 2.841 71 T HA 0.536 4.886 4.350 0.000 0.000 0.285 71 T C -1.345 173.356 174.700 0.002 0.000 0.991 71 T CA -0.471 61.628 62.100 -0.001 0.000 0.966 71 T CB 1.422 70.289 68.868 -0.001 0.000 0.962 71 T HN 0.423 nan 8.240 nan 0.000 0.438 72 V N 2.257 122.172 119.914 0.002 0.000 2.655 72 V HA 0.617 4.737 4.120 0.000 0.000 0.301 72 V C 0.786 176.881 176.094 0.003 0.000 1.082 72 V CA -0.104 62.198 62.300 0.003 0.000 0.899 72 V CB 1.530 33.356 31.823 0.004 0.000 1.014 72 V HN 1.178 nan 8.190 nan 0.000 0.429 73 G N 3.512 112.314 108.800 0.003 0.000 2.168 73 G HA2 0.031 3.991 3.960 0.000 0.000 0.257 73 G HA3 0.031 3.991 3.960 0.000 0.000 0.257 73 G C 1.228 176.129 174.900 0.002 0.000 0.997 73 G CA 0.938 46.039 45.100 0.003 0.000 0.708 73 G HN 2.461 nan 8.290 nan 0.000 0.520 74 G N -2.987 105.813 108.800 0.001 0.000 2.157 74 G HA2 -0.007 3.953 3.960 0.000 0.000 0.248 74 G HA3 -0.007 3.953 3.960 0.000 0.000 0.248 74 G C 0.320 175.220 174.900 -0.000 0.000 0.979 74 G CA 0.506 45.606 45.100 0.001 0.000 0.650 74 G HN 1.662 nan 8.290 nan 0.000 0.529 75 V N 1.192 121.106 119.914 -0.000 0.000 2.383 75 V HA 0.451 4.571 4.120 0.000 0.000 0.275 75 V C 0.397 176.490 176.094 -0.002 0.000 1.036 75 V CA -0.587 61.713 62.300 -0.001 0.000 0.889 75 V CB 1.563 33.386 31.823 -0.000 0.000 0.985 75 V HN 0.366 nan 8.190 nan 0.000 0.459 76 E N 5.082 125.280 120.200 -0.004 0.000 2.227 76 E HA 0.605 4.955 4.350 0.000 0.000 0.282 76 E C -1.082 175.514 176.600 -0.007 0.000 1.015 76 E CA -0.393 56.003 56.400 -0.006 0.000 0.823 76 E CB 1.653 31.349 29.700 -0.007 0.000 1.081 76 E HN 0.499 nan 8.360 nan 0.000 0.396 77 L N 4.620 125.837 121.223 -0.010 0.000 2.408 77 L HA 0.426 4.766 4.340 0.000 0.000 0.268 77 L C -2.484 174.375 176.870 -0.018 0.000 0.986 77 L CA -2.488 52.346 54.840 -0.011 0.000 0.820 77 L CB 2.231 44.285 42.059 -0.008 0.000 1.303 77 L HN 0.299 nan 8.230 nan 0.000 0.411 78 P HA 0.202 nan 4.420 nan 0.000 0.282 78 P C -0.677 176.601 177.300 -0.036 0.000 1.274 78 P CA -0.164 62.918 63.100 -0.030 0.000 0.770 78 P CB 1.208 32.892 31.700 -0.026 0.000 0.867 79 V N 0.423 120.307 119.914 -0.050 0.000 3.087 79 V HA 0.980 5.100 4.120 0.000 0.000 0.311 79 V C -1.137 174.898 176.094 -0.099 0.000 1.333 79 V CA -1.637 60.629 62.300 -0.057 0.000 1.054 79 V CB 1.454 33.253 31.823 -0.040 0.000 1.123 79 V HN 0.416 nan 8.190 nan 0.000 0.473 80 A N -0.594 122.159 122.820 -0.111 0.000 2.310 80 A HA 0.875 5.195 4.320 0.000 0.000 0.304 80 A C 0.939 178.414 177.584 -0.181 0.000 1.231 80 A CA -0.038 51.883 52.037 -0.193 0.000 0.799 80 A CB 1.070 19.955 19.000 -0.191 0.000 1.162 80 A HN 2.104 nan 8.150 nan 0.000 0.486 81 A N 3.127 125.782 122.820 -0.274 0.000 1.927 81 A HA 0.110 4.430 4.320 0.000 0.000 0.220 81 A C 0.915 178.487 177.584 -0.020 0.000 1.185 81 A CA 1.913 53.844 52.037 -0.177 0.000 0.639 81 A CB -0.450 18.387 19.000 -0.270 0.000 0.820 81 A HN 1.505 nan 8.150 nan 0.000 0.451 82 W N -4.092 117.189 121.300 -0.031 0.000 2.937 82 W HA 0.729 5.389 4.660 -0.000 0.000 0.360 82 W C -1.073 175.396 176.519 -0.084 0.000 1.215 82 W CA -1.150 56.181 57.345 -0.023 0.000 1.183 82 W CB 0.501 29.959 29.460 -0.004 0.000 1.458 82 W HN -0.075 nan 8.180 nan 0.000 0.574 83 R N 0.938 121.641 120.500 0.338 0.000 2.673 83 R HA 0.478 4.818 4.340 0.000 0.000 0.281 83 R C -0.800 175.492 176.300 -0.014 0.000 0.991 83 R CA -0.765 55.320 56.100 -0.025 0.000 0.896 83 R CB 2.664 32.710 30.300 -0.423 0.000 1.201 83 R HN 0.408 nan 8.270 nan 0.000 0.457 84 S N 1.736 117.399 115.700 -0.062 0.000 2.499 84 S HA 0.428 4.898 4.470 0.000 0.000 0.279 84 S C -1.292 173.171 174.600 -0.230 0.000 1.219 84 S CA -0.362 57.836 58.200 -0.004 0.000 1.062 84 S CB 0.352 63.610 63.200 0.098 0.000 0.978 84 S HN 0.386 nan 8.310 nan 0.000 0.489 85 Y N 4.063 124.406 120.300 0.071 0.000 2.345 85 Y HA 0.499 5.049 4.550 0.000 0.000 0.331 85 Y C -0.178 175.753 175.900 0.052 0.000 0.959 85 Y CA -0.871 57.263 58.100 0.057 0.000 1.204 85 Y CB 1.244 39.734 38.460 0.050 0.000 1.135 85 Y HN 0.517 nan 8.280 nan 0.000 0.477 86 L N 4.923 126.247 121.223 0.167 0.000 2.282 86 L HA 0.545 4.885 4.340 0.000 0.000 0.288 86 L C -0.925 176.023 176.870 0.130 0.000 1.033 86 L CA -0.282 54.632 54.840 0.124 0.000 0.807 86 L CB 0.926 43.039 42.059 0.090 0.000 1.209 86 L HN 0.645 nan 8.230 nan 0.000 0.423 87 N N 6.683 125.447 118.700 0.107 0.000 2.504 87 N HA 0.504 5.244 4.740 0.000 0.000 0.280 87 N C -1.555 173.999 175.510 0.073 0.000 1.052 87 N CA -0.414 52.693 53.050 0.094 0.000 0.887 87 N CB 1.340 39.879 38.487 0.086 0.000 1.323 87 N HN 0.795 nan 8.380 nan 0.000 0.509 88 M N 0.872 120.515 119.600 0.072 0.000 2.464 88 M HA 0.611 5.091 4.480 0.000 0.000 0.308 88 M C -0.977 175.364 176.300 0.069 0.000 1.127 88 M CA -0.725 54.611 55.300 0.060 0.000 0.913 88 M CB 2.736 35.363 32.600 0.045 0.000 1.689 88 M HN 0.083 nan 8.290 nan 0.000 0.445 89 E N 2.485 122.723 120.200 0.064 0.000 2.199 89 E HA 0.576 4.926 4.350 0.000 0.000 0.265 89 E C -1.911 174.735 176.600 0.077 0.000 0.882 89 E CA -0.890 55.556 56.400 0.077 0.000 0.759 89 E CB 3.241 32.978 29.700 0.062 0.000 1.148 89 E HN 0.605 nan 8.360 nan 0.000 0.412 90 L N 2.514 123.806 121.223 0.114 0.000 2.325 90 L HA 0.391 4.731 4.340 0.000 0.000 0.281 90 L C -0.869 176.095 176.870 0.157 0.000 1.004 90 L CA -0.101 54.803 54.840 0.107 0.000 0.823 90 L CB 1.853 43.948 42.059 0.061 0.000 1.236 90 L HN 0.332 nan 8.230 nan 0.000 0.415 91 T N 6.778 121.394 114.554 0.104 0.000 2.771 91 T HA 0.653 5.003 4.350 0.000 0.000 0.281 91 T C -0.254 174.501 174.700 0.093 0.000 0.982 91 T CA -0.079 62.078 62.100 0.095 0.000 0.978 91 T CB 0.498 69.402 68.868 0.060 0.000 0.930 91 T HN 0.420 nan 8.240 nan 0.000 0.447 92 I N 5.297 125.929 120.570 0.104 0.000 2.478 92 I HA 0.351 4.521 4.170 0.000 0.000 0.287 92 I C -2.542 173.603 176.117 0.046 0.000 1.042 92 I CA -2.839 58.515 61.300 0.089 0.000 1.067 92 I CB 2.390 40.468 38.000 0.129 0.000 1.233 92 I HN 0.305 nan 8.210 nan 0.000 0.431 93 P HA 0.143 nan 4.420 nan 0.000 0.271 93 P C 1.117 178.350 177.300 -0.111 0.000 1.218 93 P CA -0.326 62.770 63.100 -0.006 0.000 0.780 93 P CB 0.642 32.423 31.700 0.135 0.000 0.901 94 I N -2.333 118.035 120.570 -0.337 0.000 3.164 94 I HA -0.135 4.035 4.170 0.000 0.000 0.278 94 I C 0.417 176.292 176.117 -0.403 0.000 1.320 94 I CA 1.376 62.445 61.300 -0.385 0.000 1.422 94 I CB -0.807 36.918 38.000 -0.459 0.000 1.066 94 I HN 0.051 nan 8.210 nan 0.000 0.503 95 F N 2.276 122.237 119.950 0.018 0.000 2.789 95 F HA 0.417 4.944 4.527 -0.000 0.000 0.300 95 F C 1.813 177.624 175.800 0.017 0.000 1.132 95 F CA -0.257 57.752 58.000 0.015 0.000 1.404 95 F CB -0.587 38.420 39.000 0.013 0.000 1.114 95 F HN 0.032 nan 8.300 nan 0.000 0.584 96 A N 1.048 123.947 122.820 0.133 0.000 2.454 96 A HA 0.421 4.742 4.320 0.000 0.000 0.260 96 A C 0.793 178.418 177.584 0.069 0.000 1.106 96 A CA 0.012 52.107 52.037 0.097 0.000 0.780 96 A CB -0.344 18.700 19.000 0.073 0.000 1.044 96 A HN 0.296 nan 8.150 nan 0.000 0.498 97 T N 0.565 115.158 114.554 0.064 0.000 2.810 97 T HA 0.224 4.574 4.350 0.000 0.000 0.277 97 T C 0.986 175.707 174.700 0.036 0.000 0.973 97 T CA -0.301 61.827 62.100 0.048 0.000 0.949 97 T CB 0.392 69.287 68.868 0.044 0.000 1.075 97 T HN 0.469 nan 8.240 nan 0.000 0.537 98 N N 0.420 119.137 118.700 0.029 0.000 2.166 98 N HA -0.062 4.678 4.740 0.000 0.000 0.186 98 N C 2.162 177.682 175.510 0.015 0.000 1.019 98 N CA 1.401 54.464 53.050 0.022 0.000 0.856 98 N CB -0.752 37.746 38.487 0.019 0.000 0.993 98 N HN 0.632 nan 8.380 nan 0.000 0.426 99 S N 0.814 116.524 115.700 0.017 0.000 2.356 99 S HA -0.104 4.366 4.470 0.000 0.000 0.223 99 S C 1.258 175.865 174.600 0.012 0.000 1.032 99 S CA 1.076 59.283 58.200 0.012 0.000 1.005 99 S CB -0.330 62.878 63.200 0.013 0.000 0.867 99 S HN 0.324 nan 8.310 nan 0.000 0.449 100 D N 1.106 121.519 120.400 0.021 0.000 2.123 100 D HA -0.089 4.551 4.640 0.000 0.000 0.196 100 D C 2.073 178.382 176.300 0.015 0.000 0.992 100 D CA 0.964 54.978 54.000 0.024 0.000 0.833 100 D CB -0.572 40.252 40.800 0.041 0.000 0.954 100 D HN 0.368 nan 8.370 nan 0.000 0.455 101 C N 0.685 119.993 119.300 0.014 0.000 2.440 101 C HA -0.060 4.400 4.460 0.000 0.000 0.278 101 C C 2.608 177.586 174.990 -0.020 0.000 1.295 101 C CA 0.255 59.273 59.018 -0.001 0.000 1.738 101 C CB -0.776 26.968 27.740 0.006 0.000 1.987 101 C HN 0.403 nan 8.230 nan 0.000 0.492 102 E N 0.349 120.541 120.200 -0.014 0.000 2.110 102 E HA -0.228 4.122 4.350 0.000 0.000 0.193 102 E C 1.971 178.557 176.600 -0.022 0.000 0.988 102 E CA 0.938 57.325 56.400 -0.022 0.000 0.804 102 E CB -0.205 29.487 29.700 -0.013 0.000 0.745 102 E HN 0.519 nan 8.360 nan 0.000 0.458 103 L N 0.789 122.004 121.223 -0.013 0.000 2.017 103 L HA -0.164 4.176 4.340 0.000 0.000 0.208 103 L C 2.034 178.894 176.870 -0.017 0.000 1.073 103 L CA 1.451 56.284 54.840 -0.012 0.000 0.745 103 L CB -0.154 41.903 42.059 -0.003 0.000 0.894 103 L HN 0.125 nan 8.230 nan 0.000 0.432 104 I N -1.696 118.862 120.570 -0.019 0.000 2.208 104 I HA -0.311 3.859 4.170 0.000 0.000 0.245 104 I C 2.317 178.407 176.117 -0.044 0.000 1.097 104 I CA 1.233 62.517 61.300 -0.027 0.000 1.363 104 I CB -0.371 37.612 38.000 -0.028 0.000 1.051 104 I HN 0.073 nan 8.210 nan 0.000 0.413 105 V N 0.793 120.673 119.914 -0.057 0.000 2.343 105 V HA -0.289 3.831 4.120 0.000 0.000 0.247 105 V C 2.453 178.516 176.094 -0.052 0.000 1.051 105 V CA 1.781 64.039 62.300 -0.070 0.000 1.036 105 V CB -0.675 31.101 31.823 -0.079 0.000 0.654 105 V HN 0.382 nan 8.190 nan 0.000 0.451 106 K N 0.169 120.546 120.400 -0.039 0.000 2.063 106 K HA -0.175 4.145 4.320 0.000 0.000 0.208 106 K C 2.319 178.903 176.600 -0.028 0.000 1.048 106 K CA 1.559 57.827 56.287 -0.031 0.000 0.928 106 K CB -0.460 32.026 32.500 -0.023 0.000 0.713 106 K HN 0.482 nan 8.250 nan 0.000 0.442 107 A N 1.367 124.172 122.820 -0.025 0.000 1.908 107 A HA -0.179 4.141 4.320 0.000 0.000 0.218 107 A C 2.158 179.728 177.584 -0.023 0.000 1.181 107 A CA 1.534 53.558 52.037 -0.021 0.000 0.627 107 A CB -0.433 18.557 19.000 -0.016 0.000 0.818 107 A HN 0.208 nan 8.150 nan 0.000 0.445 108 M N -1.021 118.560 119.600 -0.032 0.000 2.117 108 M HA -0.230 4.250 4.480 0.000 0.000 0.262 108 M C 2.485 178.766 176.300 -0.031 0.000 1.065 108 M CA 1.768 57.048 55.300 -0.033 0.000 1.114 108 M CB -0.336 32.234 32.600 -0.049 0.000 1.361 108 M HN 0.516 nan 8.290 nan 0.000 0.408 109 Q N -0.641 119.138 119.800 -0.035 0.000 2.084 109 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 109 Q C 2.128 178.115 176.000 -0.023 0.000 0.978 109 Q CA 1.467 57.251 55.803 -0.031 0.000 0.844 109 Q CB -0.438 28.279 28.738 -0.035 0.000 0.898 109 Q HN 0.677 nan 8.270 nan 0.000 0.426 110 G N 1.220 110.008 108.800 -0.021 0.000 2.402 110 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 110 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 110 G C 1.414 176.305 174.900 -0.015 0.000 1.162 110 G CA 0.622 45.712 45.100 -0.017 0.000 0.777 110 G HN 0.277 nan 8.290 nan 0.000 0.539 111 L N 0.052 121.266 121.223 -0.015 0.000 2.129 111 L HA 0.040 4.380 4.340 0.000 0.000 0.212 111 L C 2.129 178.993 176.870 -0.010 0.000 1.087 111 L CA 1.580 56.412 54.840 -0.013 0.000 0.757 111 L CB -0.088 41.964 42.059 -0.011 0.000 0.896 111 L HN 0.212 nan 8.230 nan 0.000 0.434 112 L N -1.043 120.174 121.223 -0.010 0.000 2.693 112 L HA 0.153 4.493 4.340 0.000 0.000 0.235 112 L C 0.875 177.742 176.870 -0.006 0.000 1.127 112 L CA -0.316 54.520 54.840 -0.006 0.000 0.914 112 L CB -0.260 41.797 42.059 -0.004 0.000 1.193 112 L HN 0.086 nan 8.230 nan 0.000 0.502 113 K N 1.182 121.576 120.400 -0.009 0.000 2.485 113 K HA -0.041 4.279 4.320 0.000 0.000 0.277 113 K C -0.227 176.370 176.600 -0.005 0.000 0.990 113 K CA -0.275 56.007 56.287 -0.008 0.000 0.994 113 K CB 0.483 32.976 32.500 -0.011 0.000 0.906 113 K HN -0.118 nan 8.250 nan 0.000 0.488 114 D N 2.294 122.692 120.400 -0.003 0.000 2.533 114 D HA 0.095 4.735 4.640 0.000 0.000 0.236 114 D C 1.104 177.403 176.300 -0.002 0.000 1.137 114 D CA 1.923 55.923 54.000 -0.000 0.000 0.867 114 D CB 0.714 41.514 40.800 0.001 0.000 1.170 114 D HN 0.764 nan 8.370 nan 0.000 0.474 115 G N 2.578 111.378 108.800 -0.000 0.000 2.317 115 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 115 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 115 G C 0.562 175.456 174.900 -0.010 0.000 1.042 115 G CA -0.254 44.844 45.100 -0.003 0.000 0.623 115 G HN 0.542 nan 8.290 nan 0.000 0.509 116 N N 2.199 120.892 118.700 -0.012 0.000 2.415 116 N HA 0.404 5.144 4.740 0.000 0.000 0.248 116 N C -0.986 174.509 175.510 -0.025 0.000 1.271 116 N CA -1.024 52.014 53.050 -0.020 0.000 0.913 116 N CB 0.718 39.195 38.487 -0.017 0.000 1.129 116 N HN 0.084 nan 8.380 nan 0.000 0.444 117 P HA -0.165 nan 4.420 nan 0.000 0.214 117 P C 1.304 178.582 177.300 -0.037 0.000 1.172 117 P CA 1.184 64.249 63.100 -0.058 0.000 0.925 117 P CB 0.149 31.805 31.700 -0.072 0.000 0.793 118 I N -0.119 120.436 120.570 -0.024 0.000 2.118 118 I HA -0.194 3.976 4.170 0.000 0.000 0.241 118 I C -0.597 175.522 176.117 0.003 0.000 1.070 118 I CA 2.487 63.781 61.300 -0.009 0.000 1.327 118 I CB -2.120 35.877 38.000 -0.005 0.000 1.034 118 I HN 0.137 nan 8.210 nan 0.000 0.405 119 P HA -0.078 nan 4.420 nan 0.000 0.217 119 P C 1.734 179.045 177.300 0.017 0.000 1.150 119 P CA 1.530 64.637 63.100 0.011 0.000 0.832 119 P CB -0.075 31.630 31.700 0.008 0.000 0.787 120 S N 0.552 116.259 115.700 0.013 0.000 2.359 120 S HA -0.134 4.336 4.470 0.000 0.000 0.224 120 S C 2.247 176.874 174.600 0.044 0.000 1.035 120 S CA 1.533 59.747 58.200 0.025 0.000 1.018 120 S CB -1.163 62.045 63.200 0.013 0.000 0.876 120 S HN 0.209 nan 8.310 nan 0.000 0.448 121 A N 1.702 124.546 122.820 0.039 0.000 1.865 121 A HA -0.083 4.237 4.320 0.000 0.000 0.217 121 A C 2.118 179.735 177.584 0.055 0.000 1.191 121 A CA 1.442 53.519 52.037 0.066 0.000 0.623 121 A CB -0.878 18.149 19.000 0.045 0.000 0.826 121 A HN 0.464 nan 8.150 nan 0.000 0.444 122 I N -0.116 120.477 120.570 0.038 0.000 2.163 122 I HA -0.315 3.855 4.170 0.000 0.000 0.243 122 I C 2.810 178.948 176.117 0.036 0.000 1.085 122 I CA 1.266 62.586 61.300 0.034 0.000 1.347 122 I CB -0.358 37.660 38.000 0.031 0.000 1.044 122 I HN 0.358 nan 8.210 nan 0.000 0.408 123 A N 0.281 123.123 122.820 0.037 0.000 2.225 123 A HA 0.136 4.456 4.320 0.000 0.000 0.215 123 A C 1.828 179.435 177.584 0.038 0.000 1.164 123 A CA 1.472 53.532 52.037 0.038 0.000 0.710 123 A CB -0.485 18.537 19.000 0.036 0.000 0.780 123 A HN 0.462 nan 8.150 nan 0.000 0.473 124 A N -1.024 121.821 122.820 0.042 0.000 2.631 124 A HA 0.400 4.720 4.320 0.000 0.000 0.294 124 A C 0.568 178.170 177.584 0.029 0.000 1.156 124 A CA -0.045 52.016 52.037 0.039 0.000 0.963 124 A CB -0.268 18.765 19.000 0.056 0.000 1.202 124 A HN 0.329 nan 8.150 nan 0.000 0.523 125 N N 0.166 118.879 118.700 0.022 0.000 2.693 125 N HA -0.146 4.594 4.740 0.000 0.000 0.249 125 N C -0.124 175.396 175.510 0.016 0.000 1.119 125 N CA 1.387 54.441 53.050 0.007 0.000 0.717 125 N CB -0.937 37.545 38.487 -0.008 0.000 1.071 125 N HN 0.537 nan 8.380 nan 0.000 0.555 126 S N -1.589 114.137 115.700 0.044 0.000 2.726 126 S HA 0.831 5.301 4.470 0.000 0.000 0.308 126 S C 0.936 175.591 174.600 0.090 0.000 1.115 126 S CA -0.203 58.040 58.200 0.073 0.000 0.965 126 S CB 2.396 65.675 63.200 0.132 0.000 1.145 126 S HN 0.371 nan 8.310 nan 0.000 0.532 127 G N -0.056 108.820 108.800 0.127 0.000 3.008 127 G HA2 0.621 4.581 3.960 0.000 0.000 0.181 127 G HA3 0.621 4.581 3.960 0.000 0.000 0.181 127 G C -0.898 174.097 174.900 0.157 0.000 1.309 127 G CA -0.576 44.589 45.100 0.109 0.000 1.009 127 G HN 0.506 nan 8.290 nan 0.000 0.584 128 I N 0.743 121.372 120.570 0.098 0.000 2.428 128 I HA 0.480 4.650 4.170 0.000 0.000 0.296 128 I C -0.386 175.793 176.117 0.104 0.000 0.985 128 I CA -0.639 60.667 61.300 0.011 0.000 1.260 128 I CB 0.545 38.528 38.000 -0.029 0.000 1.389 128 I HN 0.661 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758