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 1n8j_1_M DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.224 58.200 0.039 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 L N 2.025 123.301 121.223 0.087 0.000 2.592 2 L HA 0.395 4.735 4.340 -0.000 0.000 0.227 2 L C 0.894 177.827 176.870 0.106 0.000 1.127 2 L CA -0.004 54.890 54.840 0.090 0.000 0.884 2 L CB -0.047 42.104 42.059 0.154 0.000 1.065 2 L HN 0.655 nan 8.230 nan 0.000 0.457 3 I N 0.912 121.545 120.570 0.105 0.000 2.815 3 I HA -0.166 4.004 4.170 -0.000 0.000 0.291 3 I C 1.379 177.539 176.117 0.072 0.000 1.209 3 I CA 0.839 62.199 61.300 0.101 0.000 1.431 3 I CB -0.180 37.866 38.000 0.077 0.000 1.351 3 I HN 0.348 nan 8.210 nan 0.000 0.585 4 N N 2.504 121.250 118.700 0.077 0.000 2.800 4 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 4 N C -0.433 175.093 175.510 0.027 0.000 1.078 4 N CA 0.780 53.861 53.050 0.051 0.000 0.804 4 N CB -0.678 37.832 38.487 0.038 0.000 1.135 4 N HN 0.917 nan 8.380 nan 0.000 0.565 5 T N -2.182 112.387 114.554 0.025 0.000 2.950 5 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 5 T C -0.143 174.538 174.700 -0.031 0.000 1.035 5 T CA -0.844 61.248 62.100 -0.014 0.000 1.028 5 T CB 2.502 71.349 68.868 -0.035 0.000 1.109 5 T HN 0.279 nan 8.240 nan 0.000 0.514 6 K N 1.332 121.695 120.400 -0.061 0.000 2.144 6 K HA 0.489 4.809 4.320 -0.000 0.000 0.270 6 K C 0.488 177.001 176.600 -0.145 0.000 1.005 6 K CA -1.051 55.190 56.287 -0.076 0.000 0.932 6 K CB 0.437 32.896 32.500 -0.069 0.000 1.021 6 K HN 0.728 nan 8.250 nan 0.000 0.462 7 I N 0.235 120.712 120.570 -0.156 0.000 2.779 7 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 7 I C -0.397 175.583 176.117 -0.227 0.000 1.134 7 I CA -0.481 60.634 61.300 -0.308 0.000 1.398 7 I CB 0.742 38.605 38.000 -0.229 0.000 1.404 7 I HN 0.403 nan 8.210 nan 0.000 0.587 8 K N 4.829 125.053 120.400 -0.293 0.000 2.118 8 K HA 0.431 4.751 4.320 -0.000 0.000 0.264 8 K C -2.338 174.240 176.600 -0.036 0.000 1.000 8 K CA -1.592 54.600 56.287 -0.158 0.000 0.929 8 K CB 0.506 32.898 32.500 -0.179 0.000 1.021 8 K HN 0.518 nan 8.250 nan 0.000 0.463 9 P HA 0.005 nan 4.420 nan 0.000 0.267 9 P C -0.914 176.392 177.300 0.011 0.000 1.200 9 P CA 0.218 63.251 63.100 -0.111 0.000 0.772 9 P CB 0.205 31.835 31.700 -0.117 0.000 0.855 10 F N -1.381 118.551 119.950 -0.030 0.000 2.711 10 F HA 0.725 5.252 4.527 -0.000 0.000 0.313 10 F C -1.115 174.684 175.800 -0.003 0.000 1.141 10 F CA -1.333 56.663 58.000 -0.008 0.000 0.941 10 F CB 1.948 40.963 39.000 0.025 0.000 1.349 10 F HN 0.257 nan 8.300 nan 0.000 0.464 11 K N 2.373 122.936 120.400 0.271 0.000 2.793 11 K HA 0.424 4.744 4.320 -0.000 0.000 0.269 11 K C -2.172 174.529 176.600 0.168 0.000 1.124 11 K CA -0.353 56.020 56.287 0.143 0.000 1.074 11 K CB 0.632 33.148 32.500 0.026 0.000 1.322 11 K HN 0.922 nan 8.250 nan 0.000 0.532 12 N N 1.224 120.056 118.700 0.218 0.000 2.402 12 N HA 0.326 5.066 4.740 -0.000 0.000 0.294 12 N C -1.240 174.272 175.510 0.003 0.000 1.203 12 N CA -0.771 52.334 53.050 0.092 0.000 0.838 12 N CB 1.311 39.858 38.487 0.100 0.000 1.306 12 N HN 0.344 nan 8.380 nan 0.000 0.510 13 Q N 0.463 120.179 119.800 -0.140 0.000 2.235 13 Q HA 0.743 5.083 4.340 -0.000 0.000 0.250 13 Q C -0.911 175.005 176.000 -0.140 0.000 0.909 13 Q CA -0.533 55.081 55.803 -0.316 0.000 0.910 13 Q CB 1.730 29.894 28.738 -0.957 0.000 1.223 13 Q HN 0.690 nan 8.270 nan 0.000 0.432 14 A N 1.972 124.798 122.820 0.010 0.000 2.515 14 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 14 A C -1.728 176.084 177.584 0.380 0.000 1.059 14 A CA -0.679 51.489 52.037 0.219 0.000 0.698 14 A CB 1.225 20.345 19.000 0.200 0.000 1.289 14 A HN 0.569 nan 8.150 nan 0.000 0.404 15 F N 1.772 121.913 119.950 0.318 0.000 2.404 15 F HA 0.651 5.178 4.527 -0.000 0.000 0.354 15 F C 0.094 175.931 175.800 0.062 0.000 1.122 15 F CA -0.267 57.911 58.000 0.297 0.000 1.080 15 F CB 0.996 40.204 39.000 0.345 0.000 1.131 15 F HN 0.493 nan 8.300 nan 0.000 0.471 16 K N 6.037 126.008 120.400 -0.714 0.000 2.604 16 K HA 0.261 4.581 4.320 -0.000 0.000 0.247 16 K C -0.832 175.256 176.600 -0.854 0.000 0.956 16 K CA -0.562 55.319 56.287 -0.677 0.000 0.896 16 K CB 0.441 32.782 32.500 -0.264 0.000 1.131 16 K HN 0.782 nan 8.250 nan 0.000 0.440 17 N N 3.200 121.293 118.700 -1.012 0.000 2.607 17 N HA -0.207 4.533 4.740 -0.000 0.000 0.285 17 N C 0.551 175.757 175.510 -0.508 0.000 1.151 17 N CA 1.583 54.246 53.050 -0.645 0.000 0.749 17 N CB -0.856 37.439 38.487 -0.319 0.000 0.923 17 N HN 1.133 nan 8.380 nan 0.000 0.552 18 G N -0.189 108.343 108.800 -0.447 0.000 2.196 18 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.268 18 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.268 18 G C -0.002 174.883 174.900 -0.024 0.000 0.975 18 G CA 1.423 46.543 45.100 0.035 0.000 0.648 18 G HN 0.942 nan 8.290 nan 0.000 0.538 19 E N -1.115 118.924 120.200 -0.268 0.000 2.429 19 E HA 0.730 5.080 4.350 -0.000 0.000 0.276 19 E C -1.334 175.216 176.600 -0.084 0.000 0.953 19 E CA -1.448 54.837 56.400 -0.192 0.000 0.787 19 E CB 1.085 30.721 29.700 -0.107 0.000 1.307 19 E HN 0.016 nan 8.360 nan 0.000 0.458 20 F N 1.432 121.478 119.950 0.159 0.000 2.415 20 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 20 F C 0.321 176.164 175.800 0.071 0.000 1.119 20 F CA -1.054 57.044 58.000 0.163 0.000 1.069 20 F CB 1.051 40.176 39.000 0.209 0.000 1.124 20 F HN 0.452 nan 8.300 nan 0.000 0.472 21 I N -1.094 119.626 120.570 0.250 0.000 3.042 21 I HA 0.660 4.830 4.170 -0.000 0.000 0.310 21 I C -1.151 175.014 176.117 0.080 0.000 1.117 21 I CA -1.060 60.317 61.300 0.129 0.000 1.003 21 I CB 2.539 40.595 38.000 0.093 0.000 1.228 21 I HN 0.471 nan 8.210 nan 0.000 0.443 22 E N 2.315 122.548 120.200 0.056 0.000 2.166 22 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 22 E C -1.652 174.992 176.600 0.074 0.000 0.941 22 E CA -0.790 55.631 56.400 0.035 0.000 0.784 22 E CB 2.140 31.847 29.700 0.012 0.000 1.115 22 E HN 0.552 nan 8.360 nan 0.000 0.399 23 V N 3.933 123.917 119.914 0.116 0.000 2.459 23 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 23 V C 0.194 176.405 176.094 0.195 0.000 1.029 23 V CA -0.516 61.890 62.300 0.177 0.000 0.874 23 V CB 1.421 33.387 31.823 0.238 0.000 0.985 23 V HN 0.885 nan 8.190 nan 0.000 0.438 24 T N -0.171 114.347 114.554 -0.059 0.000 2.887 24 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 24 T C 0.883 175.031 174.700 -0.920 0.000 1.087 24 T CA -0.289 61.489 62.100 -0.536 0.000 1.009 24 T CB 1.965 70.650 68.868 -0.305 0.000 1.203 24 T HN 0.688 nan 8.240 nan 0.000 0.518 25 E N 0.984 120.367 120.200 -1.362 0.000 2.267 25 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 25 E C 1.278 177.706 176.600 -0.287 0.000 0.998 25 E CA 1.287 57.225 56.400 -0.770 0.000 0.830 25 E CB -0.303 29.089 29.700 -0.513 0.000 0.751 25 E HN 0.654 nan 8.360 nan 0.000 0.491 26 K N 0.827 121.074 120.400 -0.256 0.000 2.209 26 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 26 K C 1.571 178.137 176.600 -0.057 0.000 1.048 26 K CA 1.437 57.651 56.287 -0.123 0.000 0.940 26 K CB 0.057 32.493 32.500 -0.106 0.000 0.729 26 K HN 0.198 nan 8.250 nan 0.000 0.451 27 D N -0.948 119.423 120.400 -0.049 0.000 2.347 27 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 27 D C 1.414 177.777 176.300 0.105 0.000 0.985 27 D CA 1.292 55.316 54.000 0.041 0.000 0.879 27 D CB 0.228 41.072 40.800 0.073 0.000 0.919 27 D HN 0.381 nan 8.370 nan 0.000 0.526 28 T N -2.131 112.479 114.554 0.094 0.000 3.057 28 T HA 0.055 4.405 4.350 -0.000 0.000 0.254 28 T C 0.812 175.575 174.700 0.105 0.000 1.094 28 T CA -0.225 61.977 62.100 0.171 0.000 1.088 28 T CB 0.104 69.135 68.868 0.272 0.000 0.934 28 T HN -0.065 nan 8.240 nan 0.000 0.497 29 E N 1.333 121.560 120.200 0.046 0.000 2.493 29 E HA 0.367 4.717 4.350 -0.000 0.000 0.255 29 E C 1.226 177.833 176.600 0.012 0.000 0.999 29 E CA 0.726 57.132 56.400 0.010 0.000 0.934 29 E CB 0.026 29.718 29.700 -0.013 0.000 0.940 29 E HN 0.576 nan 8.360 nan 0.000 0.473 30 G N 3.698 112.490 108.800 -0.013 0.000 2.217 30 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 30 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 30 G C 0.237 175.143 174.900 0.010 0.000 0.990 30 G CA -0.052 45.042 45.100 -0.009 0.000 0.627 30 G HN 0.483 nan 8.290 nan 0.000 0.522 31 R N -1.325 119.195 120.500 0.033 0.000 2.854 31 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 31 R C -0.821 175.536 176.300 0.095 0.000 0.994 31 R CA -0.933 55.227 56.100 0.100 0.000 0.945 31 R CB 1.118 31.505 30.300 0.145 0.000 1.194 31 R HN 0.101 nan 8.270 nan 0.000 0.476 32 W N 0.704 122.066 121.300 0.103 0.000 2.218 32 W HA 0.246 4.906 4.660 -0.000 0.000 0.326 32 W C 0.076 176.684 176.519 0.149 0.000 1.276 32 W CA 0.574 57.993 57.345 0.124 0.000 1.210 32 W CB 1.230 30.747 29.460 0.095 0.000 1.143 32 W HN 0.333 nan 8.180 nan 0.000 0.563 33 S N 0.922 116.880 115.700 0.429 0.000 2.569 33 S HA 0.715 5.185 4.470 -0.000 0.000 0.280 33 S C -1.371 173.451 174.600 0.371 0.000 1.111 33 S CA -0.890 57.528 58.200 0.364 0.000 0.887 33 S CB 1.929 65.387 63.200 0.430 0.000 1.095 33 S HN 0.122 nan 8.310 nan 0.000 0.476 34 V N 2.576 122.614 119.914 0.206 0.000 2.482 34 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 34 V C -1.589 174.561 176.094 0.092 0.000 1.026 34 V CA -0.530 61.911 62.300 0.235 0.000 0.856 34 V CB 0.919 32.834 31.823 0.154 0.000 1.001 34 V HN 0.811 nan 8.190 nan 0.000 0.424 35 F N 4.830 124.875 119.950 0.159 0.000 2.391 35 F HA 0.483 5.010 4.527 -0.000 0.000 0.359 35 F C -0.120 175.671 175.800 -0.014 0.000 1.122 35 F CA -0.609 57.339 58.000 -0.087 0.000 1.120 35 F CB 1.046 39.758 39.000 -0.480 0.000 1.142 35 F HN 0.432 nan 8.300 nan 0.000 0.483 36 F N 5.362 125.247 119.950 -0.109 0.000 2.293 36 F HA 0.460 4.987 4.527 -0.000 0.000 0.370 36 F C -0.841 174.982 175.800 0.039 0.000 1.090 36 F CA -1.008 56.996 58.000 0.008 0.000 1.133 36 F CB -0.074 38.890 39.000 -0.059 0.000 1.360 36 F HN 0.179 nan 8.300 nan 0.000 0.489 37 F N 5.408 125.363 119.950 0.009 0.000 2.412 37 F HA 0.356 4.883 4.527 -0.000 0.000 0.348 37 F C -0.264 175.602 175.800 0.111 0.000 1.102 37 F CA -0.387 57.655 58.000 0.071 0.000 1.196 37 F CB 0.499 39.510 39.000 0.019 0.000 1.144 37 F HN 0.390 nan 8.300 nan 0.000 0.541 38 Y N 1.420 121.861 120.300 0.235 0.000 2.553 38 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 38 Y C -2.702 173.307 175.900 0.183 0.000 1.019 38 Y CA -2.856 55.362 58.100 0.197 0.000 1.032 38 Y CB 0.912 39.535 38.460 0.271 0.000 1.284 38 Y HN 0.224 nan 8.280 nan 0.000 0.466 39 P HA -0.044 nan 4.420 nan 0.000 0.210 39 P C -0.437 176.852 177.300 -0.019 0.000 1.185 39 P CA 2.670 65.806 63.100 0.060 0.000 0.924 39 P CB 0.100 31.867 31.700 0.112 0.000 0.786 40 A N -1.886 120.972 122.820 0.064 0.000 2.574 40 A HA 0.440 4.760 4.320 -0.000 0.000 0.297 40 A C -1.228 176.346 177.584 -0.016 0.000 1.062 40 A CA -0.556 51.477 52.037 -0.006 0.000 0.686 40 A CB 0.619 19.600 19.000 -0.031 0.000 1.285 40 A HN -0.108 nan 8.150 nan 0.000 0.403 41 D N -0.103 120.197 120.400 -0.167 0.000 2.378 41 D HA 0.434 5.074 4.640 -0.000 0.000 0.238 41 D C 0.352 176.025 176.300 -1.045 0.000 1.180 41 D CA 0.803 54.248 54.000 -0.925 0.000 0.895 41 D CB -0.219 40.142 40.800 -0.732 0.000 1.192 41 D HN 0.529 nan 8.370 nan 0.000 0.438 42 F N -2.364 116.447 119.950 -1.899 0.000 3.084 42 F HA -0.306 4.221 4.527 -0.000 0.000 0.286 42 F C 1.273 176.762 175.800 -0.519 0.000 0.855 42 F CA 0.650 58.112 58.000 -0.897 0.000 1.091 42 F CB -2.257 36.392 39.000 -0.586 0.000 1.177 42 F HN 0.321 nan 8.300 nan 0.000 0.542 43 T N -3.313 111.014 114.554 -0.378 0.000 2.946 43 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 43 T C 0.885 175.201 174.700 -0.640 0.000 1.143 43 T CA 0.134 61.826 62.100 -0.680 0.000 0.944 43 T CB 0.542 69.194 68.868 -0.361 0.000 1.800 43 T HN -0.064 nan 8.240 nan 0.000 0.590 44 F N -0.824 119.239 119.950 0.188 0.000 2.387 44 F HA 0.309 4.836 4.527 -0.000 0.000 0.278 44 F C 2.670 178.567 175.800 0.163 0.000 1.010 44 F CA -0.212 57.888 58.000 0.166 0.000 1.236 44 F CB -1.180 37.892 39.000 0.121 0.000 1.137 44 F HN 0.221 nan 8.300 nan 0.000 0.604 45 V N -0.281 119.828 119.914 0.325 0.000 2.307 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 45 V C 2.352 178.573 176.094 0.211 0.000 1.045 45 V CA 2.082 64.525 62.300 0.238 0.000 1.024 45 V CB -1.013 30.941 31.823 0.219 0.000 0.651 45 V HN 0.329 nan 8.190 nan 0.000 0.449 46 S N 0.280 116.124 115.700 0.241 0.000 2.380 46 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 46 S C -0.027 174.641 174.600 0.112 0.000 1.043 46 S CA 2.413 60.760 58.200 0.244 0.000 1.038 46 S CB -1.337 62.098 63.200 0.392 0.000 0.872 46 S HN 0.517 nan 8.310 nan 0.000 0.456 47 P HA -0.069 nan 4.420 nan 0.000 0.216 47 P C 1.949 179.200 177.300 -0.081 0.000 1.153 47 P CA 1.655 64.716 63.100 -0.065 0.000 0.848 47 P CB -0.432 31.295 31.700 0.045 0.000 0.787 48 T N -2.540 112.026 114.554 0.021 0.000 2.788 48 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 48 T C 1.702 176.404 174.700 0.002 0.000 1.044 48 T CA 1.255 63.364 62.100 0.015 0.000 1.139 48 T CB -0.937 67.970 68.868 0.066 0.000 0.867 48 T HN 0.175 nan 8.240 nan 0.000 0.454 49 E N 0.945 121.172 120.200 0.044 0.000 2.046 49 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 49 E C 2.317 178.822 176.600 -0.159 0.000 0.982 49 E CA 0.958 57.390 56.400 0.054 0.000 0.800 49 E CB -0.296 29.583 29.700 0.298 0.000 0.756 49 E HN 0.445 nan 8.360 nan 0.000 0.449 50 L N 0.425 121.531 121.223 -0.195 0.000 2.079 50 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 50 L C 2.527 179.265 176.870 -0.221 0.000 1.081 50 L CA 1.265 55.928 54.840 -0.295 0.000 0.752 50 L CB -0.599 41.236 42.059 -0.372 0.000 0.896 50 L HN 0.256 nan 8.230 nan 0.000 0.433 51 G N -0.677 108.000 108.800 -0.205 0.000 2.394 51 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 51 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 51 G C 1.247 176.081 174.900 -0.111 0.000 1.165 51 G CA 0.798 45.793 45.100 -0.175 0.000 0.784 51 G HN 0.335 nan 8.290 nan 0.000 0.535 52 D N 0.498 120.850 120.400 -0.079 0.000 2.133 52 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 52 D C 2.600 178.926 176.300 0.044 0.000 0.997 52 D CA 1.066 55.060 54.000 -0.009 0.000 0.840 52 D CB -0.330 40.484 40.800 0.024 0.000 0.947 52 D HN 0.169 nan 8.370 nan 0.000 0.452 53 V N 0.883 120.752 119.914 -0.075 0.000 2.295 53 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 53 V C 2.678 178.827 176.094 0.092 0.000 1.049 53 V CA 1.775 64.031 62.300 -0.075 0.000 1.024 53 V CB -0.978 30.595 31.823 -0.416 0.000 0.648 53 V HN 0.333 nan 8.190 nan 0.000 0.447 54 A N -0.248 122.621 122.820 0.082 0.000 2.024 54 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 54 A C 1.934 179.536 177.584 0.029 0.000 1.164 54 A CA 1.957 54.024 52.037 0.050 0.000 0.643 54 A CB -0.557 18.345 19.000 -0.165 0.000 0.806 54 A HN 0.572 nan 8.150 nan 0.000 0.451 55 D N -0.899 119.471 120.400 -0.049 0.000 2.219 55 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 55 D C 0.978 177.130 176.300 -0.247 0.000 0.970 55 D CA 0.987 54.882 54.000 -0.175 0.000 0.851 55 D CB -0.299 40.330 40.800 -0.286 0.000 0.943 55 D HN 0.634 nan 8.370 nan 0.000 0.488 56 H N -1.199 117.889 119.070 0.030 0.000 2.520 56 H HA 0.014 4.570 4.556 -0.000 0.000 0.284 56 H C 1.107 176.471 175.328 0.060 0.000 1.037 56 H CA -0.215 55.845 56.048 0.021 0.000 1.168 56 H CB 0.274 30.033 29.762 -0.005 0.000 1.497 56 H HN 0.151 nan 8.280 nan 0.000 0.547 57 Y N 2.467 122.791 120.300 0.040 0.000 2.224 57 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 57 Y C 2.194 178.096 175.900 0.004 0.000 1.146 57 Y CA 1.216 59.334 58.100 0.031 0.000 1.182 57 Y CB 0.289 38.785 38.460 0.060 0.000 0.983 57 Y HN 0.083 nan 8.280 nan 0.000 0.524 58 E N 0.254 120.432 120.200 -0.035 0.000 2.023 58 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 58 E C 2.149 178.672 176.600 -0.128 0.000 1.003 58 E CA 1.565 57.899 56.400 -0.110 0.000 0.809 58 E CB -0.456 29.215 29.700 -0.047 0.000 0.755 58 E HN 0.640 nan 8.360 nan 0.000 0.449 59 E N 0.747 120.912 120.200 -0.058 0.000 2.033 59 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 59 E C 2.451 179.006 176.600 -0.075 0.000 1.011 59 E CA 0.997 57.374 56.400 -0.039 0.000 0.815 59 E CB -0.151 29.567 29.700 0.031 0.000 0.755 59 E HN 0.131 nan 8.360 nan 0.000 0.451 60 L N 0.717 121.893 121.223 -0.079 0.000 2.013 60 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 60 L C 2.878 179.645 176.870 -0.172 0.000 1.073 60 L CA 1.318 56.094 54.840 -0.106 0.000 0.753 60 L CB -0.483 41.533 42.059 -0.072 0.000 0.890 60 L HN 0.252 nan 8.230 nan 0.000 0.432 61 Q N 0.151 119.762 119.800 -0.315 0.000 2.135 61 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 61 Q C 2.188 178.097 176.000 -0.153 0.000 0.981 61 Q CA 1.538 57.161 55.803 -0.301 0.000 0.856 61 Q CB -0.242 28.236 28.738 -0.434 0.000 0.902 61 Q HN 0.530 nan 8.270 nan 0.000 0.425 62 K N 0.287 120.612 120.400 -0.125 0.000 2.147 62 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 62 K C 1.868 178.436 176.600 -0.053 0.000 1.049 62 K CA 0.651 56.894 56.287 -0.073 0.000 0.936 62 K CB -0.010 32.454 32.500 -0.060 0.000 0.722 62 K HN 0.179 nan 8.250 nan 0.000 0.446 63 L N 0.194 121.378 121.223 -0.065 0.000 2.612 63 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 63 L C 0.754 177.605 176.870 -0.033 0.000 1.140 63 L CA 0.033 54.834 54.840 -0.065 0.000 0.896 63 L CB -0.291 41.706 42.059 -0.103 0.000 1.065 63 L HN 0.328 nan 8.230 nan 0.000 0.447 64 G N 1.078 109.868 108.800 -0.017 0.000 2.295 64 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.287 64 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.287 64 G C -0.080 174.876 174.900 0.093 0.000 1.055 64 G CA 0.091 45.213 45.100 0.037 0.000 0.922 64 G HN 0.162 nan 8.290 nan 0.000 0.503 65 V N 1.099 121.029 119.914 0.028 0.000 2.334 65 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 65 V C -0.073 176.026 176.094 0.008 0.000 1.016 65 V CA -1.101 61.246 62.300 0.078 0.000 0.832 65 V CB 1.566 33.411 31.823 0.036 0.000 0.999 65 V HN 0.317 nan 8.190 nan 0.000 0.439 66 D N 3.384 123.804 120.400 0.034 0.000 2.255 66 D HA 0.478 5.118 4.640 -0.000 0.000 0.249 66 D C -0.390 175.748 176.300 -0.269 0.000 1.078 66 D CA 0.002 53.934 54.000 -0.113 0.000 0.896 66 D CB 2.517 43.252 40.800 -0.109 0.000 1.194 66 D HN 0.248 nan 8.370 nan 0.000 0.429 67 V N 2.529 122.170 119.914 -0.455 0.000 2.604 67 V HA 0.337 4.457 4.120 -0.000 0.000 0.305 67 V C -1.129 174.403 176.094 -0.937 0.000 1.043 67 V CA -0.727 61.216 62.300 -0.594 0.000 0.888 67 V CB 1.311 32.782 31.823 -0.586 0.000 0.995 67 V HN 0.385 nan 8.190 nan 0.000 0.429 68 Y N 1.920 121.950 120.300 -0.450 0.000 2.338 68 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 68 Y C 0.540 176.255 175.900 -0.308 0.000 0.968 68 Y CA -0.756 57.114 58.100 -0.383 0.000 1.123 68 Y CB 2.043 40.175 38.460 -0.548 0.000 1.165 68 Y HN 0.645 nan 8.280 nan 0.000 0.452 69 S N 1.765 117.462 115.700 -0.005 0.000 2.586 69 S HA 0.853 5.323 4.470 -0.000 0.000 0.274 69 S C -0.677 174.006 174.600 0.139 0.000 1.281 69 S CA -0.647 57.644 58.200 0.152 0.000 1.035 69 S CB 1.548 64.911 63.200 0.272 0.000 0.962 69 S HN 0.372 nan 8.310 nan 0.000 0.512 70 V N 1.821 121.799 119.914 0.107 0.000 2.686 70 V HA 0.817 4.937 4.120 -0.000 0.000 0.306 70 V C -0.190 175.799 176.094 -0.175 0.000 1.065 70 V CA -0.524 61.718 62.300 -0.097 0.000 0.894 70 V CB 1.449 32.900 31.823 -0.620 0.000 1.004 70 V HN 1.224 nan 8.190 nan 0.000 0.424 71 S N 1.123 116.740 115.700 -0.138 0.000 2.651 71 S HA 0.500 4.970 4.470 -0.000 0.000 0.279 71 S C 0.552 175.135 174.600 -0.027 0.000 1.148 71 S CA 0.126 58.147 58.200 -0.299 0.000 0.837 71 S CB 1.954 64.802 63.200 -0.587 0.000 1.138 71 S HN 1.045 nan 8.310 nan 0.000 0.478 72 T N -1.521 113.008 114.554 -0.041 0.000 3.148 72 T HA 0.174 4.524 4.350 -0.000 0.000 0.253 72 T C 0.118 174.809 174.700 -0.014 0.000 1.134 72 T CA 0.092 62.192 62.100 -0.001 0.000 1.051 72 T CB -0.682 68.186 68.868 -0.000 0.000 0.959 72 T HN 0.598 nan 8.240 nan 0.000 0.525 73 D N 2.925 123.304 120.400 -0.034 0.000 2.371 73 D HA 0.224 4.864 4.640 -0.000 0.000 0.242 73 D C 0.883 177.077 176.300 -0.176 0.000 1.218 73 D CA 0.165 54.116 54.000 -0.081 0.000 0.945 73 D CB 1.051 41.803 40.800 -0.080 0.000 1.137 73 D HN 0.451 nan 8.370 nan 0.000 0.464 74 T N -2.147 112.307 114.554 -0.167 0.000 2.824 74 T HA 0.072 4.422 4.350 -0.000 0.000 0.277 74 T C 1.438 175.931 174.700 -0.345 0.000 0.975 74 T CA -0.501 61.520 62.100 -0.131 0.000 0.966 74 T CB 0.728 69.616 68.868 0.034 0.000 1.054 74 T HN 0.457 nan 8.240 nan 0.000 0.533 75 H N -0.305 118.508 119.070 -0.429 0.000 2.524 75 H HA 0.070 4.626 4.556 -0.000 0.000 0.282 75 H C 1.483 176.673 175.328 -0.229 0.000 1.016 75 H CA 0.670 56.533 56.048 -0.308 0.000 1.270 75 H CB -0.852 28.667 29.762 -0.404 0.000 1.394 75 H HN 0.659 nan 8.280 nan 0.000 0.568 76 F N 1.835 121.462 119.950 -0.538 0.000 2.163 76 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 76 F C 2.614 178.373 175.800 -0.069 0.000 1.094 76 F CA 1.316 59.142 58.000 -0.290 0.000 1.290 76 F CB -0.234 38.572 39.000 -0.323 0.000 1.017 76 F HN 0.099 nan 8.300 nan 0.000 0.483 77 T N -1.485 113.129 114.554 0.100 0.000 2.746 77 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 77 T C 1.524 176.344 174.700 0.200 0.000 1.039 77 T CA 1.784 63.973 62.100 0.148 0.000 1.142 77 T CB -0.692 68.213 68.868 0.063 0.000 0.866 77 T HN 0.416 nan 8.240 nan 0.000 0.444 78 H N 0.629 119.793 119.070 0.155 0.000 2.319 78 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 78 H C 2.564 177.883 175.328 -0.014 0.000 1.092 78 H CA 1.311 57.475 56.048 0.192 0.000 1.302 78 H CB 0.025 29.958 29.762 0.284 0.000 1.373 78 H HN 0.222 nan 8.280 nan 0.000 0.497 79 K N 0.857 121.150 120.400 -0.179 0.000 2.103 79 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 79 K C 2.329 178.804 176.600 -0.209 0.000 1.048 79 K CA 0.991 56.786 56.287 -0.819 0.000 0.930 79 K CB -0.060 32.011 32.500 -0.715 0.000 0.716 79 K HN 0.250 nan 8.250 nan 0.000 0.444 80 A N 0.000 122.861 122.820 0.069 0.000 2.014 80 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 80 A C 1.736 179.536 177.584 0.360 0.000 1.163 80 A CA 0.932 53.098 52.037 0.216 0.000 0.652 80 A CB -0.692 18.485 19.000 0.295 0.000 0.808 80 A HN 0.655 nan 8.150 nan 0.000 0.449 81 W N -0.132 121.186 121.300 0.030 0.000 2.523 81 W HA -0.019 4.641 4.660 -0.000 0.000 0.278 81 W C 1.855 178.343 176.519 -0.051 0.000 1.236 81 W CA 1.192 58.431 57.345 -0.177 0.000 1.306 81 W CB -0.719 28.394 29.460 -0.579 0.000 1.101 81 W HN 0.614 nan 8.180 nan 0.000 0.577 82 H N -0.781 118.295 119.070 0.011 0.000 2.545 82 H HA -0.034 4.522 4.556 -0.000 0.000 0.282 82 H C 1.987 177.297 175.328 -0.029 0.000 1.020 82 H CA 2.101 58.110 56.048 -0.065 0.000 1.243 82 H CB 0.228 30.036 29.762 0.076 0.000 1.377 82 H HN -0.087 nan 8.280 nan 0.000 0.581 83 S N -1.481 114.256 115.700 0.062 0.000 2.444 83 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 83 S C 2.105 176.731 174.600 0.044 0.000 1.054 83 S CA 0.563 58.787 58.200 0.040 0.000 0.947 83 S CB 0.077 63.325 63.200 0.079 0.000 0.850 83 S HN 0.604 nan 8.310 nan 0.000 0.527 84 S N 0.663 116.449 115.700 0.145 0.000 2.561 84 S HA 0.178 4.648 4.470 -0.000 0.000 0.225 84 S C 0.670 175.356 174.600 0.144 0.000 0.977 84 S CA -0.078 58.231 58.200 0.181 0.000 0.926 84 S CB -0.011 63.386 63.200 0.327 0.000 0.769 84 S HN 0.211 nan 8.310 nan 0.000 0.533 85 S N 0.149 115.865 115.700 0.027 0.000 2.482 85 S HA 0.411 4.881 4.470 -0.000 0.000 0.303 85 S C 0.679 175.156 174.600 -0.205 0.000 1.091 85 S CA -0.654 57.490 58.200 -0.094 0.000 1.057 85 S CB 1.342 64.351 63.200 -0.319 0.000 1.031 85 S HN 0.203 nan 8.310 nan 0.000 0.485 86 E N 2.132 122.242 120.200 -0.149 0.000 2.046 86 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 86 E C 2.139 178.604 176.600 -0.226 0.000 0.982 86 E CA 1.937 58.239 56.400 -0.163 0.000 0.800 86 E CB -0.620 29.021 29.700 -0.098 0.000 0.756 86 E HN 0.920 nan 8.360 nan 0.000 0.449 87 T N -0.027 114.386 114.554 -0.234 0.000 2.777 87 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 87 T C 1.972 176.440 174.700 -0.386 0.000 1.040 87 T CA 0.886 62.827 62.100 -0.266 0.000 1.141 87 T CB -0.185 68.544 68.868 -0.231 0.000 0.868 87 T HN -0.049 nan 8.240 nan 0.000 0.444 88 I N 2.678 122.924 120.570 -0.540 0.000 2.315 88 I HA 0.030 4.200 4.170 -0.000 0.000 0.248 88 I C 3.172 178.968 176.117 -0.536 0.000 1.117 88 I CA 1.051 61.960 61.300 -0.651 0.000 1.404 88 I CB -1.923 35.448 38.000 -1.049 0.000 1.071 88 I HN 0.403 nan 8.210 nan 0.000 0.419 89 A N 1.832 124.278 122.820 -0.624 0.000 2.024 89 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 89 A C 2.200 179.448 177.584 -0.559 0.000 1.164 89 A CA 1.781 53.274 52.037 -0.907 0.000 0.643 89 A CB -0.677 18.003 19.000 -0.534 0.000 0.806 89 A HN 0.647 nan 8.150 nan 0.000 0.451 90 K N -0.446 119.744 120.400 -0.350 0.000 2.459 90 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 90 K C 0.050 176.500 176.600 -0.251 0.000 1.030 90 K CA -0.015 56.131 56.287 -0.236 0.000 1.026 90 K CB -0.254 32.126 32.500 -0.199 0.000 0.809 90 K HN 0.412 nan 8.250 nan 0.000 0.504 91 I N 2.745 123.128 120.570 -0.312 0.000 2.505 91 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 91 I C 0.564 176.359 176.117 -0.537 0.000 1.104 91 I CA -0.005 60.929 61.300 -0.610 0.000 1.387 91 I CB 0.850 38.372 38.000 -0.796 0.000 1.404 91 I HN 0.118 nan 8.210 nan 0.000 0.528 92 K N 5.424 125.411 120.400 -0.689 0.000 2.358 92 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 92 K C -0.426 175.818 176.600 -0.593 0.000 1.025 92 K CA 0.035 56.031 56.287 -0.485 0.000 1.104 92 K CB 0.233 32.616 32.500 -0.197 0.000 0.855 92 K HN 0.531 nan 8.250 nan 0.000 0.531 93 Y N -1.224 118.624 120.300 -0.754 0.000 2.392 93 Y HA 0.680 5.230 4.550 -0.000 0.000 0.323 93 Y C 0.190 175.855 175.900 -0.392 0.000 1.291 93 Y CA -2.629 55.085 58.100 -0.643 0.000 1.345 93 Y CB 0.222 38.193 38.460 -0.814 0.000 1.320 93 Y HN -0.177 nan 8.280 nan 0.000 0.518 94 A N 2.882 125.694 122.820 -0.013 0.000 2.492 94 A HA 0.415 4.735 4.320 -0.000 0.000 0.254 94 A C -0.377 177.296 177.584 0.148 0.000 1.091 94 A CA -0.428 51.630 52.037 0.036 0.000 0.768 94 A CB -0.677 18.404 19.000 0.134 0.000 1.028 94 A HN 0.777 nan 8.150 nan 0.000 0.498 95 M N 3.970 123.644 119.600 0.125 0.000 2.047 95 M HA 0.347 4.827 4.480 -0.000 0.000 0.342 95 M C -0.737 175.718 176.300 0.258 0.000 1.058 95 M CA 0.203 55.577 55.300 0.125 0.000 0.991 95 M CB 0.857 33.459 32.600 0.004 0.000 1.474 95 M HN 0.515 nan 8.290 nan 0.000 0.419 96 I N 2.219 122.929 120.570 0.233 0.000 2.395 96 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 96 I C 0.877 177.232 176.117 0.396 0.000 1.023 96 I CA -0.324 61.127 61.300 0.251 0.000 1.350 96 I CB 1.325 39.387 38.000 0.103 0.000 1.409 96 I HN 0.713 nan 8.210 nan 0.000 0.507 97 G N 3.099 112.067 108.800 0.279 0.000 2.332 97 G HA2 0.299 4.259 3.960 -0.000 0.000 0.310 97 G HA3 0.299 4.259 3.960 -0.000 0.000 0.310 97 G C -0.657 174.288 174.900 0.076 0.000 1.123 97 G CA -0.125 45.063 45.100 0.146 0.000 0.873 97 G HN 0.670 nan 8.290 nan 0.000 0.460 98 D N 2.276 122.716 120.400 0.066 0.000 2.886 98 D HA 0.269 4.909 4.640 -0.000 0.000 0.355 98 D C -0.843 175.481 176.300 0.039 0.000 1.274 98 D CA -1.573 52.461 54.000 0.057 0.000 0.836 98 D CB 1.132 41.984 40.800 0.088 0.000 1.109 98 D HN 0.181 nan 8.370 nan 0.000 0.488 99 P HA -0.202 nan 4.420 nan 0.000 0.217 99 P C 1.347 178.662 177.300 0.026 0.000 1.148 99 P CA 1.376 64.491 63.100 0.024 0.000 0.828 99 P CB -0.059 31.660 31.700 0.032 0.000 0.783 100 T N -4.939 109.632 114.554 0.029 0.000 3.023 100 T HA 0.190 4.540 4.350 -0.000 0.000 0.266 100 T C 1.748 176.464 174.700 0.026 0.000 1.093 100 T CA 1.100 63.216 62.100 0.026 0.000 1.129 100 T CB -1.165 67.720 68.868 0.027 0.000 0.899 100 T HN 0.278 nan 8.240 nan 0.000 0.491 101 G N 0.783 109.604 108.800 0.035 0.000 2.179 101 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 101 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 101 G C 1.229 176.152 174.900 0.039 0.000 0.977 101 G CA 0.549 45.671 45.100 0.036 0.000 0.641 101 G HN 1.073 nan 8.290 nan 0.000 0.533 102 A N 0.238 123.084 122.820 0.042 0.000 1.859 102 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 102 A C 2.441 180.060 177.584 0.058 0.000 1.198 102 A CA 2.025 54.086 52.037 0.041 0.000 0.629 102 A CB -0.533 18.497 19.000 0.050 0.000 0.830 102 A HN 0.966 nan 8.150 nan 0.000 0.446 103 L N -0.553 120.727 121.223 0.095 0.000 2.013 103 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 103 L C 2.774 179.788 176.870 0.239 0.000 1.073 103 L CA 2.153 57.081 54.840 0.146 0.000 0.753 103 L CB -0.676 41.438 42.059 0.091 0.000 0.890 103 L HN 0.471 nan 8.230 nan 0.000 0.432 104 T N -0.968 113.698 114.554 0.187 0.000 2.803 104 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 104 T C 1.893 176.523 174.700 -0.116 0.000 1.052 104 T CA 1.174 63.269 62.100 -0.010 0.000 1.136 104 T CB -0.167 68.712 68.868 0.018 0.000 0.864 104 T HN 0.370 nan 8.240 nan 0.000 0.467 105 R N 0.761 121.236 120.500 -0.042 0.000 2.127 105 R HA 0.104 4.444 4.340 -0.000 0.000 0.217 105 R C 2.289 178.530 176.300 -0.099 0.000 1.074 105 R CA 0.662 56.723 56.100 -0.065 0.000 0.991 105 R CB -0.254 30.022 30.300 -0.040 0.000 0.895 105 R HN 0.279 nan 8.270 nan 0.000 0.450 106 N N 0.719 119.359 118.700 -0.100 0.000 2.137 106 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 106 N C 0.912 176.170 175.510 -0.419 0.000 1.017 106 N CA 1.356 54.266 53.050 -0.234 0.000 0.859 106 N CB -0.204 38.131 38.487 -0.253 0.000 1.002 106 N HN 0.120 nan 8.380 nan 0.000 0.428 107 F N 0.288 120.020 119.950 -0.364 0.000 2.692 107 F HA 0.087 4.614 4.527 -0.000 0.000 0.303 107 F C 0.508 176.101 175.800 -0.345 0.000 1.114 107 F CA -0.293 57.372 58.000 -0.557 0.000 1.361 107 F CB -0.307 38.063 39.000 -1.049 0.000 1.063 107 F HN -0.060 nan 8.300 nan 0.000 0.550 108 D N 1.484 121.815 120.400 -0.116 0.000 2.701 108 D HA -0.331 4.309 4.640 -0.000 0.000 0.235 108 D C 0.184 176.457 176.300 -0.045 0.000 1.155 108 D CA 0.766 54.729 54.000 -0.061 0.000 0.649 108 D CB -1.388 39.397 40.800 -0.025 0.000 1.050 108 D HN 0.501 nan 8.370 nan 0.000 0.425 109 N N -0.283 118.340 118.700 -0.128 0.000 2.553 109 N HA 0.178 4.918 4.740 -0.000 0.000 0.298 109 N C -0.595 174.828 175.510 -0.145 0.000 1.596 109 N CA -0.606 52.354 53.050 -0.151 0.000 0.910 109 N CB 0.139 38.444 38.487 -0.303 0.000 1.336 109 N HN 0.155 nan 8.380 nan 0.000 0.497 110 M N 1.240 120.788 119.600 -0.086 0.000 2.336 110 M HA 0.360 4.840 4.480 -0.000 0.000 0.342 110 M C -0.680 175.602 176.300 -0.029 0.000 1.128 110 M CA -0.300 54.968 55.300 -0.053 0.000 1.016 110 M CB 0.961 33.538 32.600 -0.040 0.000 1.665 110 M HN -0.063 nan 8.290 nan 0.000 0.445 111 R N 3.760 124.251 120.500 -0.016 0.000 2.565 111 R HA 0.164 4.504 4.340 -0.000 0.000 0.286 111 R C 0.333 176.631 176.300 -0.003 0.000 1.256 111 R CA -0.540 55.557 56.100 -0.005 0.000 1.238 111 R CB 0.211 30.514 30.300 0.005 0.000 1.153 111 R HN 0.716 nan 8.270 nan 0.000 0.553 112 E N 1.945 122.142 120.200 -0.005 0.000 2.136 112 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 112 E C 1.039 177.640 176.600 0.001 0.000 1.019 112 E CA 2.105 58.503 56.400 -0.003 0.000 0.819 112 E CB -0.013 29.685 29.700 -0.004 0.000 0.739 112 E HN 0.677 nan 8.360 nan 0.000 0.458 113 D N -0.250 120.152 120.400 0.003 0.000 2.350 113 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 113 D C 1.306 177.611 176.300 0.009 0.000 0.968 113 D CA 0.908 54.912 54.000 0.006 0.000 0.894 113 D CB -0.149 40.655 40.800 0.008 0.000 0.909 113 D HN 0.294 nan 8.370 nan 0.000 0.520 114 E N -1.072 119.134 120.200 0.009 0.000 2.453 114 E HA 0.218 4.568 4.350 -0.000 0.000 0.211 114 E C 1.223 177.828 176.600 0.008 0.000 0.897 114 E CA 0.250 56.657 56.400 0.012 0.000 1.063 114 E CB 0.779 30.489 29.700 0.017 0.000 1.080 114 E HN 0.293 nan 8.360 nan 0.000 0.512 115 G N 1.914 110.717 108.800 0.005 0.000 2.143 115 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 115 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 115 G C -0.005 174.897 174.900 0.003 0.000 0.991 115 G CA 0.334 45.436 45.100 0.004 0.000 0.689 115 G HN 0.124 nan 8.290 nan 0.000 0.522 116 L N -0.254 120.971 121.223 0.003 0.000 2.362 116 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 116 L C 0.800 177.672 176.870 0.003 0.000 1.002 116 L CA -0.817 54.024 54.840 0.002 0.000 0.818 116 L CB 1.954 44.018 42.059 0.009 0.000 1.298 116 L HN 0.253 nan 8.230 nan 0.000 0.420 117 A N 1.526 124.350 122.820 0.007 0.000 2.366 117 A HA 0.288 4.608 4.320 -0.000 0.000 0.249 117 A C -0.286 177.312 177.584 0.024 0.000 1.084 117 A CA -0.345 51.699 52.037 0.011 0.000 0.794 117 A CB 0.194 19.255 19.000 0.103 0.000 1.034 117 A HN 0.750 nan 8.150 nan 0.000 0.491 118 D N 0.004 120.406 120.400 0.003 0.000 2.387 118 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 118 D C -0.163 176.167 176.300 0.049 0.000 1.141 118 D CA -0.194 53.819 54.000 0.022 0.000 0.987 118 D CB 0.593 41.391 40.800 -0.003 0.000 1.116 118 D HN 0.429 nan 8.370 nan 0.000 0.491 119 R N 0.434 120.958 120.500 0.041 0.000 2.441 119 R HA 0.415 4.755 4.340 -0.000 0.000 0.300 119 R C -0.487 175.774 176.300 -0.065 0.000 1.284 119 R CA -0.143 55.965 56.100 0.014 0.000 1.069 119 R CB 0.264 30.583 30.300 0.031 0.000 1.087 119 R HN 0.251 nan 8.270 nan 0.000 0.519 120 A N 1.897 124.677 122.820 -0.066 0.000 2.449 120 A HA 0.585 4.905 4.320 -0.000 0.000 0.302 120 A C -0.568 176.927 177.584 -0.148 0.000 1.048 120 A CA -0.654 51.295 52.037 -0.146 0.000 0.708 120 A CB 1.955 20.894 19.000 -0.100 0.000 1.274 120 A HN 0.385 nan 8.150 nan 0.000 0.410 121 T N 1.400 115.751 114.554 -0.339 0.000 2.856 121 T HA 0.712 5.062 4.350 -0.000 0.000 0.283 121 T C -1.204 173.325 174.700 -0.285 0.000 1.008 121 T CA -0.008 61.992 62.100 -0.166 0.000 0.997 121 T CB 0.577 69.383 68.868 -0.102 0.000 0.992 121 T HN 0.345 nan 8.240 nan 0.000 0.454 122 F N 1.068 121.129 119.950 0.185 0.000 2.539 122 F HA 0.528 5.055 4.527 -0.000 0.000 0.318 122 F C -0.280 175.711 175.800 0.319 0.000 1.135 122 F CA -1.163 56.987 58.000 0.249 0.000 0.915 122 F CB 1.564 40.739 39.000 0.292 0.000 1.176 122 F HN 0.195 nan 8.300 nan 0.000 0.440 123 V N 4.572 124.748 119.914 0.437 0.000 2.383 123 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 123 V C -0.391 175.986 176.094 0.473 0.000 1.036 123 V CA -0.663 61.899 62.300 0.436 0.000 0.889 123 V CB 1.382 33.418 31.823 0.356 0.000 0.985 123 V HN 0.525 nan 8.190 nan 0.000 0.459 124 V N 4.856 125.063 119.914 0.488 0.000 2.448 124 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 124 V C -0.162 175.980 176.094 0.080 0.000 1.025 124 V CA -0.929 61.568 62.300 0.329 0.000 0.859 124 V CB 1.920 33.989 31.823 0.410 0.000 0.988 124 V HN 1.034 nan 8.190 nan 0.000 0.431 125 D N 5.320 125.526 120.400 -0.323 0.000 2.398 125 D HA 0.269 4.909 4.640 -0.000 0.000 0.247 125 D C -1.965 173.928 176.300 -0.679 0.000 1.227 125 D CA -1.869 51.425 54.000 -1.178 0.000 0.980 125 D CB 0.358 40.412 40.800 -1.243 0.000 1.106 125 D HN 0.211 nan 8.370 nan 0.000 0.493 126 P HA -0.154 nan 4.420 nan 0.000 0.218 126 P C 0.524 177.705 177.300 -0.198 0.000 1.146 126 P CA 1.446 64.332 63.100 -0.356 0.000 0.820 126 P CB 0.069 31.588 31.700 -0.300 0.000 0.778 127 Q N -1.726 117.949 119.800 -0.208 0.000 2.280 127 Q HA 0.351 4.691 4.340 -0.000 0.000 0.202 127 Q C 1.284 177.233 176.000 -0.086 0.000 0.903 127 Q CA 0.566 56.298 55.803 -0.119 0.000 0.948 127 Q CB -0.788 27.887 28.738 -0.104 0.000 1.058 127 Q HN 0.162 nan 8.270 nan 0.000 0.493 128 G N 0.186 108.939 108.800 -0.077 0.000 2.153 128 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 128 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 128 G C -0.048 174.843 174.900 -0.015 0.000 0.994 128 G CA -0.071 45.019 45.100 -0.016 0.000 0.698 128 G HN 0.277 nan 8.290 nan 0.000 0.521 129 I N 1.147 121.694 120.570 -0.039 0.000 2.365 129 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 129 I C 1.165 177.317 176.117 0.059 0.000 1.004 129 I CA -1.561 59.736 61.300 -0.005 0.000 1.311 129 I CB 1.086 39.074 38.000 -0.021 0.000 1.401 129 I HN 0.012 nan 8.210 nan 0.000 0.491 130 I N 6.320 126.955 120.570 0.109 0.000 2.436 130 I HA 0.013 4.183 4.170 -0.000 0.000 0.289 130 I C 1.223 177.456 176.117 0.192 0.000 1.083 130 I CA -0.006 61.420 61.300 0.211 0.000 1.372 130 I CB 0.616 38.775 38.000 0.265 0.000 1.408 130 I HN 0.541 nan 8.210 nan 0.000 0.516 131 Q N 5.184 125.127 119.800 0.239 0.000 2.378 131 Q HA 0.375 4.715 4.340 -0.000 0.000 0.216 131 Q C 0.087 176.206 176.000 0.198 0.000 0.892 131 Q CA 0.167 56.105 55.803 0.226 0.000 0.931 131 Q CB 1.255 30.186 28.738 0.320 0.000 1.086 131 Q HN 0.772 nan 8.270 nan 0.000 0.528 132 A N 0.589 123.531 122.820 0.205 0.000 2.566 132 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 132 A C -1.302 176.331 177.584 0.082 0.000 1.059 132 A CA -0.558 51.558 52.037 0.133 0.000 0.691 132 A CB 1.208 20.286 19.000 0.129 0.000 1.282 132 A HN 0.111 nan 8.150 nan 0.000 0.401 133 I N 0.959 121.520 120.570 -0.015 0.000 2.619 133 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 133 I C -0.463 175.542 176.117 -0.187 0.000 1.100 133 I CA -0.316 60.865 61.300 -0.199 0.000 1.043 133 I CB 2.398 40.279 38.000 -0.198 0.000 1.239 133 I HN 0.828 nan 8.210 nan 0.000 0.420 134 E N 5.571 125.606 120.200 -0.275 0.000 2.275 134 E HA 0.699 5.048 4.350 -0.000 0.000 0.270 134 E C -2.015 174.457 176.600 -0.214 0.000 0.882 134 E CA -0.577 55.719 56.400 -0.173 0.000 0.758 134 E CB 2.625 32.266 29.700 -0.100 0.000 1.195 134 E HN 0.379 nan 8.360 nan 0.000 0.419 135 V N 2.974 122.806 119.914 -0.136 0.000 2.686 135 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 135 V C -0.243 175.820 176.094 -0.052 0.000 1.065 135 V CA -0.652 61.583 62.300 -0.108 0.000 0.894 135 V CB 1.738 33.506 31.823 -0.093 0.000 1.004 135 V HN 0.871 nan 8.190 nan 0.000 0.424 136 T N 1.060 115.595 114.554 -0.032 0.000 2.901 136 T HA 0.880 5.230 4.350 -0.000 0.000 0.293 136 T C 0.106 174.815 174.700 0.015 0.000 1.084 136 T CA -0.192 61.906 62.100 -0.002 0.000 1.008 136 T CB 1.966 70.841 68.868 0.013 0.000 1.170 136 T HN 1.244 nan 8.240 nan 0.000 0.509 137 A N 0.868 123.703 122.820 0.024 0.000 2.455 137 A HA 0.314 4.634 4.320 -0.000 0.000 0.244 137 A C 1.605 179.220 177.584 0.052 0.000 1.099 137 A CA 0.536 52.593 52.037 0.034 0.000 0.786 137 A CB -0.567 18.453 19.000 0.033 0.000 1.051 137 A HN 1.176 nan 8.150 nan 0.000 0.508 138 E N 0.370 120.605 120.200 0.058 0.000 2.049 138 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 138 E C 1.534 178.194 176.600 0.101 0.000 1.007 138 E CA 2.371 58.819 56.400 0.081 0.000 0.809 138 E CB -0.592 29.155 29.700 0.079 0.000 0.749 138 E HN 0.712 nan 8.360 nan 0.000 0.450 139 G N -0.283 108.568 108.800 0.086 0.000 3.314 139 G HA2 0.236 4.196 3.960 -0.000 0.000 0.238 139 G HA3 0.236 4.196 3.960 -0.000 0.000 0.238 139 G C 0.142 175.092 174.900 0.083 0.000 1.184 139 G CA -0.357 44.798 45.100 0.093 0.000 0.806 139 G HN 0.193 nan 8.290 nan 0.000 0.536 140 I N 1.776 122.393 120.570 0.078 0.000 2.330 140 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 140 I C 0.833 177.001 176.117 0.085 0.000 1.001 140 I CA -0.848 60.493 61.300 0.069 0.000 1.193 140 I CB 1.714 39.745 38.000 0.051 0.000 1.345 140 I HN 0.039 nan 8.210 nan 0.000 0.461 141 G N 5.980 114.836 108.800 0.093 0.000 2.432 141 G HA2 0.411 4.371 3.960 -0.000 0.000 0.257 141 G HA3 0.411 4.371 3.960 -0.000 0.000 0.257 141 G C -0.112 174.852 174.900 0.107 0.000 1.238 141 G CA -0.483 44.686 45.100 0.114 0.000 0.838 141 G HN 0.565 nan 8.290 nan 0.000 0.547 142 R N 0.346 120.932 120.500 0.143 0.000 2.528 142 R HA 0.264 4.604 4.340 -0.000 0.000 0.271 142 R C -0.740 175.642 176.300 0.137 0.000 1.056 142 R CA -0.577 55.606 56.100 0.139 0.000 1.117 142 R CB 0.985 31.396 30.300 0.185 0.000 1.085 142 R HN 0.458 nan 8.270 nan 0.000 0.530 143 D N 0.413 120.873 120.400 0.101 0.000 2.381 143 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 143 D C 0.228 176.556 176.300 0.047 0.000 1.068 143 D CA -0.267 53.775 54.000 0.070 0.000 0.832 143 D CB 1.878 42.703 40.800 0.042 0.000 1.101 143 D HN 0.578 nan 8.370 nan 0.000 0.515 144 A N 2.819 125.652 122.820 0.022 0.000 2.067 144 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 144 A C 2.036 179.448 177.584 -0.286 0.000 1.158 144 A CA 1.645 53.624 52.037 -0.096 0.000 0.661 144 A CB -0.300 18.660 19.000 -0.066 0.000 0.801 144 A HN 0.594 nan 8.150 nan 0.000 0.452 145 S N 0.083 115.663 115.700 -0.201 0.000 2.383 145 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 145 S C 1.597 176.125 174.600 -0.119 0.000 1.026 145 S CA 1.553 59.635 58.200 -0.197 0.000 0.981 145 S CB -0.479 62.684 63.200 -0.061 0.000 0.818 145 S HN 0.563 nan 8.310 nan 0.000 0.472 146 D N 0.924 121.287 120.400 -0.061 0.000 2.183 146 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 146 D C 1.809 178.097 176.300 -0.020 0.000 0.969 146 D CA 0.649 54.633 54.000 -0.026 0.000 0.842 146 D CB -0.330 40.470 40.800 0.000 0.000 0.957 146 D HN 0.351 nan 8.370 nan 0.000 0.484 147 L N 0.072 121.278 121.223 -0.029 0.000 2.046 147 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 147 L C 2.043 178.895 176.870 -0.030 0.000 1.077 147 L CA 1.493 56.331 54.840 -0.002 0.000 0.747 147 L CB -0.438 41.634 42.059 0.021 0.000 0.896 147 L HN 0.156 nan 8.230 nan 0.000 0.432 148 L N -0.853 120.313 121.223 -0.095 0.000 2.056 148 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 148 L C 2.810 179.650 176.870 -0.050 0.000 1.078 148 L CA 1.382 56.166 54.840 -0.093 0.000 0.749 148 L CB -0.520 41.449 42.059 -0.150 0.000 0.901 148 L HN 0.304 nan 8.230 nan 0.000 0.433 149 R N 0.467 120.942 120.500 -0.040 0.000 2.094 149 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 149 R C 2.339 178.673 176.300 0.056 0.000 1.137 149 R CA 1.847 57.946 56.100 -0.001 0.000 0.943 149 R CB -0.023 30.275 30.300 -0.003 0.000 0.850 149 R HN 0.066 nan 8.270 nan 0.000 0.433 150 K N 0.512 120.939 120.400 0.044 0.000 2.009 150 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 150 K C 1.949 178.575 176.600 0.043 0.000 1.049 150 K CA 1.745 58.070 56.287 0.064 0.000 0.929 150 K CB -0.330 32.206 32.500 0.060 0.000 0.714 150 K HN 0.221 nan 8.250 nan 0.000 0.440 151 I N 0.745 121.313 120.570 -0.002 0.000 2.151 151 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 151 I C 2.028 178.040 176.117 -0.174 0.000 1.080 151 I CA 1.542 62.779 61.300 -0.105 0.000 1.339 151 I CB -0.291 37.642 38.000 -0.112 0.000 1.039 151 I HN 0.203 nan 8.210 nan 0.000 0.409 152 K N 0.821 121.192 120.400 -0.048 0.000 2.032 152 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 152 K C 2.248 178.969 176.600 0.202 0.000 1.048 152 K CA 1.622 57.940 56.287 0.051 0.000 0.927 152 K CB -0.310 32.250 32.500 0.100 0.000 0.712 152 K HN 0.325 nan 8.250 nan 0.000 0.441 153 A N 1.408 124.381 122.820 0.256 0.000 1.972 153 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 153 A C 2.341 179.956 177.584 0.052 0.000 1.169 153 A CA 1.739 53.865 52.037 0.148 0.000 0.635 153 A CB -0.604 18.492 19.000 0.160 0.000 0.810 153 A HN 0.342 nan 8.150 nan 0.000 0.446 154 A N -0.682 122.159 122.820 0.035 0.000 1.898 154 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 154 A C 2.114 179.736 177.584 0.063 0.000 1.181 154 A CA 1.583 53.672 52.037 0.087 0.000 0.620 154 A CB -0.532 18.536 19.000 0.114 0.000 0.819 154 A HN 0.633 nan 8.150 nan 0.000 0.442 155 Q N -2.183 117.489 119.800 -0.214 0.000 2.167 155 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 155 Q C 1.948 178.017 176.000 0.115 0.000 0.970 155 Q CA 1.643 57.356 55.803 -0.149 0.000 0.855 155 Q CB -0.287 28.247 28.738 -0.341 0.000 0.911 155 Q HN 0.830 nan 8.270 nan 0.000 0.438 156 Y N 1.038 121.357 120.300 0.032 0.000 2.109 156 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 156 Y C 2.266 178.247 175.900 0.135 0.000 1.131 156 Y CA 1.693 59.853 58.100 0.101 0.000 1.121 156 Y CB -0.360 37.974 38.460 -0.210 0.000 0.987 156 Y HN 0.014 nan 8.280 nan 0.000 0.495 157 V N -0.928 119.065 119.914 0.132 0.000 2.568 157 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 157 V C 2.180 178.300 176.094 0.044 0.000 1.072 157 V CA 1.751 64.089 62.300 0.063 0.000 1.084 157 V CB -1.868 29.992 31.823 0.062 0.000 0.676 157 V HN 0.450 nan 8.190 nan 0.000 0.469 158 A N 0.308 123.190 122.820 0.104 0.000 1.968 158 A HA 0.396 4.716 4.320 -0.000 0.000 0.217 158 A C 2.304 179.887 177.584 -0.001 0.000 1.169 158 A CA 1.586 53.691 52.037 0.115 0.000 0.638 158 A CB -0.590 18.592 19.000 0.303 0.000 0.812 158 A HN 0.964 nan 8.150 nan 0.000 0.446 159 A N -1.917 120.841 122.820 -0.103 0.000 2.220 159 A HA 0.188 4.508 4.320 -0.000 0.000 0.211 159 A C 0.800 177.962 177.584 -0.703 0.000 1.176 159 A CA 0.082 51.910 52.037 -0.347 0.000 0.834 159 A CB -0.111 18.663 19.000 -0.378 0.000 0.868 159 A HN 0.544 nan 8.150 nan 0.000 0.488 160 H N 0.060 118.947 119.070 -0.304 0.000 2.386 160 H HA 0.234 4.790 4.556 -0.000 0.000 0.232 160 H C -2.864 172.363 175.328 -0.168 0.000 1.416 160 H CA -1.949 53.909 56.048 -0.316 0.000 1.285 160 H CB -0.251 29.112 29.762 -0.664 0.000 1.625 160 H HN 0.225 nan 8.280 nan 0.000 0.521 161 P HA -0.059 nan 4.420 nan 0.000 0.266 161 P C 1.252 178.554 177.300 0.002 0.000 1.186 161 P CA 1.677 64.766 63.100 -0.018 0.000 0.767 161 P CB 0.632 32.315 31.700 -0.028 0.000 0.820 162 G N 0.900 109.705 108.800 0.009 0.000 2.225 162 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 162 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 162 G C -0.031 174.883 174.900 0.023 0.000 0.988 162 G CA -0.163 44.945 45.100 0.014 0.000 0.625 162 G HN 0.571 nan 8.290 nan 0.000 0.527 163 E N -0.248 119.971 120.200 0.032 0.000 2.207 163 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 163 E C -0.110 176.504 176.600 0.022 0.000 0.927 163 E CA -0.459 55.968 56.400 0.045 0.000 0.799 163 E CB 2.746 32.510 29.700 0.106 0.000 1.172 163 E HN 0.775 nan 8.360 nan 0.000 0.404 164 V N -1.299 118.605 119.914 -0.018 0.000 2.789 164 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 164 V C -0.523 175.464 176.094 -0.178 0.000 1.073 164 V CA -1.072 61.188 62.300 -0.065 0.000 0.921 164 V CB 1.345 33.147 31.823 -0.035 0.000 1.009 164 V HN 0.779 nan 8.190 nan 0.000 0.426 165 C N 5.549 124.681 119.300 -0.280 0.000 2.349 165 C HA 0.596 5.056 4.460 -0.000 0.000 0.348 165 C C -1.406 173.495 174.990 -0.148 0.000 1.223 165 C CA -0.377 58.359 59.018 -0.470 0.000 1.746 165 C CB -0.417 26.918 27.740 -0.675 0.000 2.360 165 C HN 0.848 nan 8.230 nan 0.000 0.533 166 P HA 0.285 nan 4.420 nan 0.000 0.275 166 P C -0.202 177.148 177.300 0.083 0.000 1.270 166 P CA -0.215 62.903 63.100 0.030 0.000 0.791 166 P CB 0.432 32.162 31.700 0.051 0.000 1.089 167 A N 0.473 123.332 122.820 0.065 0.000 2.531 167 A HA 0.092 4.412 4.320 -0.000 0.000 0.236 167 A C 0.270 177.907 177.584 0.087 0.000 1.062 167 A CA 0.174 52.251 52.037 0.067 0.000 0.760 167 A CB -0.931 18.094 19.000 0.042 0.000 0.995 167 A HN 0.639 nan 8.150 nan 0.000 0.501 168 K N -0.540 119.909 120.400 0.082 0.000 3.071 168 K HA -0.195 4.125 4.320 -0.000 0.000 0.265 168 K C -0.631 176.016 176.600 0.078 0.000 1.060 168 K CA 1.216 57.538 56.287 0.058 0.000 0.767 168 K CB -1.923 30.590 32.500 0.022 0.000 1.241 168 K HN 0.715 nan 8.250 nan 0.000 0.486 169 W N 2.341 123.605 121.300 -0.059 0.000 2.266 169 W HA 0.224 4.884 4.660 -0.000 0.000 0.317 169 W C 0.056 176.515 176.519 -0.101 0.000 1.310 169 W CA 0.022 57.312 57.345 -0.092 0.000 1.207 169 W CB 0.612 30.002 29.460 -0.116 0.000 1.199 169 W HN -0.026 nan 8.180 nan 0.000 0.544 170 K N 4.338 124.133 120.400 -1.008 0.000 2.259 170 K HA 0.196 4.516 4.320 -0.000 0.000 0.249 170 K C -0.420 175.164 176.600 -1.692 0.000 0.942 170 K CA -0.877 54.804 56.287 -1.009 0.000 0.816 170 K CB 1.604 33.787 32.500 -0.528 0.000 1.155 170 K HN 0.449 nan 8.250 nan 0.000 0.428 171 E N 0.167 119.603 120.200 -1.273 0.000 2.465 171 E HA 0.005 4.355 4.350 -0.000 0.000 0.260 171 E C 0.704 176.981 176.600 -0.538 0.000 0.980 171 E CA 0.836 56.680 56.400 -0.927 0.000 0.927 171 E CB 0.391 29.862 29.700 -0.381 0.000 0.934 171 E HN 0.916 nan 8.360 nan 0.000 0.459 172 G N 2.890 111.492 108.800 -0.329 0.000 2.213 172 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 172 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 172 G C 0.165 174.973 174.900 -0.153 0.000 0.992 172 G CA -0.060 44.936 45.100 -0.173 0.000 0.632 172 G HN 0.538 nan 8.290 nan 0.000 0.511 173 E N 0.374 120.419 120.200 -0.259 0.000 2.292 173 E HA 0.638 4.988 4.350 -0.000 0.000 0.258 173 E C 0.687 177.334 176.600 0.078 0.000 1.115 173 E CA -0.325 55.996 56.400 -0.132 0.000 0.929 173 E CB 1.023 30.575 29.700 -0.246 0.000 1.161 173 E HN 0.645 nan 8.360 nan 0.000 0.453 174 A N 1.194 124.063 122.820 0.082 0.000 2.477 174 A HA 0.240 4.560 4.320 -0.000 0.000 0.246 174 A C 0.310 177.989 177.584 0.158 0.000 1.078 174 A CA -0.030 52.070 52.037 0.104 0.000 0.770 174 A CB -0.164 18.872 19.000 0.060 0.000 1.011 174 A HN 0.567 nan 8.150 nan 0.000 0.494 175 T N 0.436 115.038 114.554 0.080 0.000 2.938 175 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 175 T C -0.214 174.485 174.700 -0.003 0.000 1.028 175 T CA -0.802 61.279 62.100 -0.030 0.000 1.005 175 T CB 0.763 69.554 68.868 -0.129 0.000 1.157 175 T HN 0.437 nan 8.240 nan 0.000 0.550 176 L N 0.686 121.894 121.223 -0.026 0.000 2.331 176 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 176 L C -0.029 176.845 176.870 0.007 0.000 1.022 176 L CA -1.401 53.438 54.840 -0.002 0.000 0.812 176 L CB 1.848 43.903 42.059 -0.006 0.000 1.257 176 L HN 0.970 nan 8.230 nan 0.000 0.435 177 A N 3.053 125.882 122.820 0.015 0.000 2.536 177 A HA 0.654 4.974 4.320 -0.000 0.000 0.329 177 A C -2.448 175.144 177.584 0.014 0.000 1.321 177 A CA -1.380 50.669 52.037 0.019 0.000 0.804 177 A CB -0.008 19.007 19.000 0.025 0.000 1.126 177 A HN 0.407 nan 8.150 nan 0.000 0.480 178 P HA 0.204 nan 4.420 nan 0.000 0.263 178 P C 0.178 177.484 177.300 0.010 0.000 1.175 178 P CA 0.764 63.870 63.100 0.009 0.000 0.761 178 P CB 0.686 32.391 31.700 0.008 0.000 0.794 179 S N 1.472 117.177 115.700 0.009 0.000 2.636 179 S HA 0.260 4.730 4.470 -0.000 0.000 0.268 179 S C 0.299 174.904 174.600 0.007 0.000 1.159 179 S CA -0.902 57.303 58.200 0.008 0.000 0.815 179 S CB 0.558 63.764 63.200 0.009 0.000 1.130 179 S HN 0.304 nan 8.310 nan 0.000 0.471 180 L N 0.526 121.753 121.223 0.007 0.000 2.109 180 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 180 L C 2.049 178.923 176.870 0.006 0.000 1.086 180 L CA 1.742 56.586 54.840 0.006 0.000 0.760 180 L CB -0.403 41.659 42.059 0.005 0.000 0.910 180 L HN 0.912 nan 8.230 nan 0.000 0.437 181 D N -0.099 120.305 120.400 0.007 0.000 2.144 181 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 181 D C 2.222 178.527 176.300 0.007 0.000 0.984 181 D CA 1.169 55.173 54.000 0.007 0.000 0.834 181 D CB 0.125 40.929 40.800 0.008 0.000 0.955 181 D HN 0.381 nan 8.370 nan 0.000 0.465 182 L N 0.638 121.866 121.223 0.008 0.000 2.291 182 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 182 L C 0.478 177.353 176.870 0.008 0.000 1.120 182 L CA 0.006 54.851 54.840 0.008 0.000 0.799 182 L CB 0.316 42.381 42.059 0.009 0.000 0.925 182 L HN -0.194 nan 8.230 nan 0.000 0.446 183 V N 1.174 121.092 119.914 0.007 0.000 2.539 183 V HA 0.029 4.149 4.120 -0.000 0.000 0.300 183 V C 1.425 177.523 176.094 0.006 0.000 1.019 183 V CA 1.294 63.597 62.300 0.007 0.000 1.160 183 V CB 0.006 31.832 31.823 0.006 0.000 0.901 183 V HN 0.679 nan 8.190 nan 0.000 0.481 184 G N 4.254 113.058 108.800 0.007 0.000 2.205 184 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.261 184 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.261 184 G C 0.953 175.857 174.900 0.007 0.000 0.980 184 G CA 0.612 45.716 45.100 0.006 0.000 0.632 184 G HN 0.659 nan 8.290 nan 0.000 0.533 185 K N -0.316 120.088 120.400 0.007 0.000 2.166 185 K HA 0.311 4.631 4.320 -0.000 0.000 0.201 185 K C 1.684 178.289 176.600 0.008 0.000 1.052 185 K CA 0.419 56.711 56.287 0.007 0.000 0.969 185 K CB 0.193 32.697 32.500 0.008 0.000 0.761 185 K HN 0.503 nan 8.250 nan 0.000 0.459 186 I N 0.000 120.575 120.570 0.009 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.010 0.000 1.566 186 I CB 0.000 38.006 38.000 0.010 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494