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 1mh5_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTS NWINWVKQRP GQGLEWIGNI DATA SEQUENCE PDSYRTNYNE KFKRKATLTV DTSSSTAYMQ LTSDDSAVYY cVRKHYSYVV DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVXXXX XXXXXXVTLG CLVKGYFPEP DATA SEQUENCE VTLXXTWXXX XXXXXXXXXV HTFPAVLQSX XDLYTLSSSV TV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.875 176.094 -0.364 0.000 1.182 2 V CA 0.000 62.149 62.300 -0.252 0.000 1.235 2 V CB 0.000 31.480 31.823 -0.572 0.000 1.184 3 Q N 4.055 123.784 119.800 -0.118 0.000 2.359 3 Q HA 0.721 5.061 4.340 0.001 0.000 0.274 3 Q C -1.401 174.646 176.000 0.079 0.000 1.074 3 Q CA -0.554 55.233 55.803 -0.027 0.000 0.810 3 Q CB 3.210 31.958 28.738 0.018 0.000 1.342 3 Q HN 0.770 nan 8.270 nan 0.000 0.427 4 L N 2.838 124.146 121.223 0.142 0.000 2.454 4 L HA 0.352 4.693 4.340 0.001 0.000 0.258 4 L C -0.177 176.756 176.870 0.106 0.000 1.025 4 L CA -0.347 54.574 54.840 0.135 0.000 0.901 4 L CB 1.422 43.584 42.059 0.171 0.000 1.210 4 L HN 0.342 nan 8.230 nan 0.000 0.457 5 Q N 2.960 122.797 119.800 0.062 0.000 2.288 5 Q HA 0.395 4.736 4.340 0.001 0.000 0.254 5 Q C -0.777 175.258 176.000 0.059 0.000 0.932 5 Q CA -0.087 55.751 55.803 0.058 0.000 0.902 5 Q CB 1.893 30.652 28.738 0.034 0.000 1.203 5 Q HN 0.499 nan 8.270 nan 0.000 0.415 6 Q N 2.276 122.121 119.800 0.076 0.000 2.315 6 Q HA 0.391 4.731 4.340 0.001 0.000 0.273 6 Q C -2.452 173.597 176.000 0.081 0.000 1.053 6 Q CA -2.062 53.799 55.803 0.096 0.000 0.817 6 Q CB 2.493 31.300 28.738 0.116 0.000 1.326 6 Q HN 0.437 nan 8.270 nan 0.000 0.423 7 P HA -0.049 nan 4.420 nan 0.000 0.269 7 P C 0.412 177.742 177.300 0.049 0.000 1.209 7 P CA 0.231 63.367 63.100 0.060 0.000 0.776 7 P CB 0.862 32.600 31.700 0.064 0.000 0.876 8 G N 1.953 110.769 108.800 0.026 0.000 2.446 8 G HA2 0.053 4.014 3.960 0.001 0.000 0.217 8 G HA3 0.053 4.014 3.960 0.001 0.000 0.217 8 G C 0.492 175.394 174.900 0.003 0.000 1.168 8 G CA 1.133 46.238 45.100 0.008 0.000 0.771 8 G HN 0.904 nan 8.290 nan 0.000 0.551 9 A N -1.828 120.997 122.820 0.007 0.000 2.588 9 A HA 0.730 5.051 4.320 0.001 0.000 0.290 9 A C -1.670 175.924 177.584 0.018 0.000 1.136 9 A CA -0.625 51.414 52.037 0.004 0.000 0.681 9 A CB 1.404 20.387 19.000 -0.028 0.000 1.282 9 A HN 0.034 nan 8.150 nan 0.000 0.421 10 E N 0.328 120.539 120.200 0.018 0.000 2.287 10 E HA 0.357 4.707 4.350 0.001 0.000 0.274 10 E C -1.891 174.724 176.600 0.025 0.000 0.896 10 E CA -0.491 55.924 56.400 0.024 0.000 0.788 10 E CB 1.999 31.714 29.700 0.025 0.000 1.244 10 E HN 0.587 nan 8.360 nan 0.000 0.408 11 L N 3.002 124.247 121.223 0.036 0.000 2.276 11 L HA 0.465 4.806 4.340 0.001 0.000 0.286 11 L C -1.147 175.760 176.870 0.061 0.000 1.061 11 L CA -0.446 54.430 54.840 0.060 0.000 0.807 11 L CB 1.279 43.399 42.059 0.102 0.000 1.177 11 L HN 0.275 nan 8.230 nan 0.000 0.429 12 V N 4.904 124.857 119.914 0.064 0.000 2.656 12 V HA 0.447 4.567 4.120 0.001 0.000 0.307 12 V C -0.248 175.882 176.094 0.060 0.000 1.051 12 V CA -1.007 61.322 62.300 0.049 0.000 0.893 12 V CB 1.976 33.817 31.823 0.030 0.000 0.999 12 V HN 0.671 nan 8.190 nan 0.000 0.426 13 K N 5.499 125.926 120.400 0.046 0.000 2.276 13 K HA 0.339 4.659 4.320 0.001 0.000 0.283 13 K C -2.438 174.184 176.600 0.035 0.000 1.044 13 K CA -1.451 54.862 56.287 0.044 0.000 0.944 13 K CB 0.873 33.392 32.500 0.032 0.000 1.012 13 K HN 0.419 nan 8.250 nan 0.000 0.472 14 P HA -0.125 nan 4.420 nan 0.000 0.265 14 P C 0.668 177.981 177.300 0.021 0.000 1.187 14 P CA 0.767 63.887 63.100 0.033 0.000 0.766 14 P CB 0.736 32.458 31.700 0.036 0.000 0.820 15 G N 1.143 109.953 108.800 0.016 0.000 2.268 15 G HA2 -0.204 3.756 3.960 0.001 0.000 0.240 15 G HA3 -0.204 3.756 3.960 0.001 0.000 0.240 15 G C 0.428 175.329 174.900 0.002 0.000 1.010 15 G CA 0.248 45.353 45.100 0.008 0.000 0.618 15 G HN 0.899 nan 8.290 nan 0.000 0.516 16 A N 0.112 122.934 122.820 0.003 0.000 2.259 16 A HA 0.857 5.178 4.320 0.001 0.000 0.278 16 A C 0.840 178.416 177.584 -0.013 0.000 1.107 16 A CA 1.040 53.074 52.037 -0.004 0.000 0.828 16 A CB 0.677 19.677 19.000 0.000 0.000 1.111 16 A HN 1.913 nan 8.150 nan 0.000 0.498 17 S N -1.527 114.158 115.700 -0.025 0.000 2.739 17 S HA 0.791 5.262 4.470 0.001 0.000 0.306 17 S C -0.608 173.961 174.600 -0.051 0.000 1.115 17 S CA -0.467 57.707 58.200 -0.043 0.000 0.985 17 S CB 1.375 64.545 63.200 -0.050 0.000 1.133 17 S HN 1.776 nan 8.310 nan 0.000 0.541 18 V N -0.054 119.812 119.914 -0.079 0.000 3.087 18 V HA 0.693 4.814 4.120 0.001 0.000 0.306 18 V C -1.775 174.249 176.094 -0.117 0.000 1.187 18 V CA -0.787 61.463 62.300 -0.084 0.000 0.999 18 V CB 2.264 34.040 31.823 -0.079 0.000 1.049 18 V HN 1.085 nan 8.190 nan 0.000 0.431 19 K N 5.584 125.928 120.400 -0.094 0.000 2.483 19 K HA 0.627 4.948 4.320 0.001 0.000 0.256 19 K C -1.474 175.106 176.600 -0.033 0.000 0.961 19 K CA -0.576 55.653 56.287 -0.097 0.000 0.873 19 K CB 1.190 33.625 32.500 -0.108 0.000 1.107 19 K HN 0.699 nan 8.250 nan 0.000 0.432 20 L N 3.430 124.608 121.223 -0.076 0.000 2.312 20 L HA 0.339 4.679 4.340 0.001 0.000 0.281 20 L C 0.288 177.305 176.870 0.245 0.000 1.070 20 L CA -0.610 54.251 54.840 0.034 0.000 0.805 20 L CB 1.571 43.588 42.059 -0.071 0.000 1.174 20 L HN 0.698 nan 8.230 nan 0.000 0.434 21 S N 1.218 117.107 115.700 0.316 0.000 2.608 21 S HA 0.579 5.049 4.470 0.001 0.000 0.291 21 S C -0.562 174.184 174.600 0.244 0.000 1.146 21 S CA -0.818 57.553 58.200 0.284 0.000 1.043 21 S CB 1.916 65.263 63.200 0.246 0.000 1.037 21 S HN 0.724 nan 8.310 nan 0.000 0.520 22 c N 2.925 121.574 118.600 0.082 0.000 2.919 22 c HA 0.504 5.074 4.570 0.001 0.000 0.337 22 c C -0.866 173.175 174.090 -0.081 0.000 1.039 22 c CA -0.620 55.722 56.329 0.021 0.000 1.373 22 c CB -0.629 41.856 42.510 -0.043 0.000 1.843 22 c HN 1.003 nan 8.230 nan 0.000 0.493 23 K N 4.318 124.674 120.400 -0.073 0.000 2.284 23 K HA 0.596 4.916 4.320 0.001 0.000 0.287 23 K C 0.418 176.955 176.600 -0.105 0.000 1.081 23 K CA 0.103 56.307 56.287 -0.139 0.000 0.910 23 K CB 1.411 33.852 32.500 -0.099 0.000 1.088 23 K HN 0.779 nan 8.250 nan 0.000 0.478 24 A N 2.378 125.080 122.820 -0.196 0.000 2.304 24 A HA 0.607 4.927 4.320 0.001 0.000 0.271 24 A C -0.165 177.330 177.584 -0.149 0.000 1.091 24 A CA -0.322 51.681 52.037 -0.056 0.000 0.812 24 A CB 0.592 19.578 19.000 -0.024 0.000 1.056 24 A HN 0.753 nan 8.150 nan 0.000 0.489 25 S N -0.929 114.751 115.700 -0.034 0.000 2.606 25 S HA 0.533 5.004 4.470 0.001 0.000 0.290 25 S C -0.002 174.619 174.600 0.035 0.000 1.103 25 S CA 0.308 58.461 58.200 -0.078 0.000 0.870 25 S CB 0.525 63.687 63.200 -0.064 0.000 1.077 25 S HN 2.733 nan 8.310 nan 0.000 0.448 26 G N 0.969 109.769 108.800 -0.001 0.000 2.134 26 G HA2 0.095 4.055 3.960 0.001 0.000 0.209 26 G HA3 0.095 4.055 3.960 0.001 0.000 0.209 26 G C -0.336 174.662 174.900 0.163 0.000 0.993 26 G CA 0.751 45.886 45.100 0.057 0.000 0.669 26 G HN 2.360 nan 8.290 nan 0.000 0.519 27 Y N -3.027 117.255 120.300 -0.031 0.000 2.741 27 Y HA 0.640 5.190 4.550 0.001 0.000 0.339 27 Y C -0.155 175.759 175.900 0.023 0.000 1.226 27 Y CA -0.894 57.203 58.100 -0.005 0.000 1.072 27 Y CB 0.210 38.664 38.460 -0.010 0.000 1.331 27 Y HN 0.216 nan 8.280 nan 0.000 0.453 28 T N 3.921 118.465 114.554 -0.016 0.000 2.978 28 T HA 0.076 4.427 4.350 0.001 0.000 0.278 28 T C 0.702 175.284 174.700 -0.196 0.000 0.945 28 T CA -0.046 61.990 62.100 -0.106 0.000 1.070 28 T CB -0.560 68.300 68.868 -0.013 0.000 0.948 28 T HN 0.603 nan 8.240 nan 0.000 0.617 29 F N 3.908 123.509 119.950 -0.581 0.000 2.063 29 F HA -0.281 4.247 4.527 0.001 0.000 0.297 29 F C 2.565 178.232 175.800 -0.221 0.000 1.099 29 F CA 2.441 60.150 58.000 -0.486 0.000 1.220 29 F CB -0.851 37.909 39.000 -0.400 0.000 0.972 29 F HN 0.564 nan 8.300 nan 0.000 0.487 30 T N -3.324 111.047 114.554 -0.306 0.000 3.113 30 T HA -0.026 4.325 4.350 0.001 0.000 0.263 30 T C 1.801 176.286 174.700 -0.359 0.000 1.143 30 T CA 1.060 62.917 62.100 -0.404 0.000 1.090 30 T CB -0.509 68.212 68.868 -0.245 0.000 0.922 30 T HN 0.235 nan 8.240 nan 0.000 0.521 31 S N 1.367 116.903 115.700 -0.274 0.000 2.548 31 S HA 0.228 4.698 4.470 0.001 0.000 0.215 31 S C 0.111 174.505 174.600 -0.342 0.000 0.976 31 S CA -0.453 57.561 58.200 -0.310 0.000 0.908 31 S CB -0.108 62.926 63.200 -0.277 0.000 0.781 31 S HN 0.648 nan 8.310 nan 0.000 0.519 32 N N -0.128 118.446 118.700 -0.210 0.000 2.269 32 N HA 0.404 5.145 4.740 0.001 0.000 0.304 32 N C -1.295 174.170 175.510 -0.075 0.000 1.072 32 N CA -0.614 52.392 53.050 -0.073 0.000 0.802 32 N CB 0.707 39.243 38.487 0.083 0.000 1.348 32 N HN 0.179 nan 8.380 nan 0.000 0.484 33 W N 1.534 122.800 121.300 -0.055 0.000 2.158 33 W HA 0.289 4.950 4.660 0.001 0.000 0.339 33 W C 0.020 176.489 176.519 -0.082 0.000 1.294 33 W CA -0.164 57.147 57.345 -0.058 0.000 1.231 33 W CB 0.474 29.921 29.460 -0.022 0.000 1.143 33 W HN 0.138 nan 8.180 nan 0.000 0.571 34 I N 3.907 124.595 120.570 0.196 0.000 2.362 34 I HA 0.193 4.364 4.170 0.001 0.000 0.289 34 I C -0.596 175.563 176.117 0.070 0.000 0.994 34 I CA -0.984 60.348 61.300 0.053 0.000 1.158 34 I CB 0.880 38.904 38.000 0.041 0.000 1.315 34 I HN 0.445 nan 8.210 nan 0.000 0.451 35 N N 5.267 123.913 118.700 -0.091 0.000 2.384 35 N HA 0.535 5.275 4.740 0.001 0.000 0.301 35 N C -1.476 173.864 175.510 -0.285 0.000 1.133 35 N CA -0.383 52.639 53.050 -0.047 0.000 0.853 35 N CB 1.517 40.016 38.487 0.021 0.000 1.241 35 N HN 0.335 nan 8.380 nan 0.000 0.502 36 W N 0.750 121.926 121.300 -0.207 0.000 2.632 36 W HA 0.668 5.328 4.660 0.001 0.000 0.328 36 W C -0.915 175.483 176.519 -0.201 0.000 1.044 36 W CA -0.616 56.630 57.345 -0.165 0.000 1.225 36 W CB 1.264 30.626 29.460 -0.163 0.000 1.396 36 W HN 0.007 nan 8.180 nan 0.000 0.499 37 V N 2.878 122.909 119.914 0.196 0.000 2.735 37 V HA 0.447 4.568 4.120 0.001 0.000 0.310 37 V C -0.519 175.707 176.094 0.219 0.000 1.061 37 V CA -1.569 60.843 62.300 0.186 0.000 0.913 37 V CB 1.894 33.865 31.823 0.247 0.000 1.005 37 V HN 0.418 nan 8.190 nan 0.000 0.428 38 K N 3.121 123.569 120.400 0.081 0.000 2.182 38 K HA 0.676 4.997 4.320 0.001 0.000 0.262 38 K C -0.848 175.745 176.600 -0.012 0.000 0.957 38 K CA -0.526 55.687 56.287 -0.122 0.000 0.842 38 K CB 1.518 33.934 32.500 -0.140 0.000 1.099 38 K HN 0.767 nan 8.250 nan 0.000 0.438 39 Q N 4.180 123.899 119.800 -0.135 0.000 2.295 39 Q HA 0.240 4.581 4.340 0.001 0.000 0.259 39 Q C -1.246 174.697 176.000 -0.095 0.000 0.966 39 Q CA -0.781 55.012 55.803 -0.016 0.000 0.763 39 Q CB 1.191 30.005 28.738 0.127 0.000 1.283 39 Q HN 0.574 nan 8.270 nan 0.000 0.445 40 R N 3.718 124.194 120.500 -0.040 0.000 2.490 40 R HA 0.281 4.622 4.340 0.001 0.000 0.280 40 R C -2.359 173.933 176.300 -0.013 0.000 1.077 40 R CA -1.736 54.345 56.100 -0.032 0.000 1.065 40 R CB 0.228 30.534 30.300 0.011 0.000 1.003 40 R HN 0.467 nan 8.270 nan 0.000 0.470 41 P HA -0.132 nan 4.420 nan 0.000 0.255 41 P C 0.643 177.952 177.300 0.015 0.000 1.161 41 P CA 1.405 64.504 63.100 -0.003 0.000 0.768 41 P CB 0.146 31.848 31.700 0.003 0.000 0.746 42 G N 1.600 110.410 108.800 0.017 0.000 2.179 42 G HA2 -0.222 3.738 3.960 0.001 0.000 0.260 42 G HA3 -0.222 3.738 3.960 0.001 0.000 0.260 42 G C 0.310 175.224 174.900 0.023 0.000 0.977 42 G CA -0.156 44.958 45.100 0.022 0.000 0.641 42 G HN 0.504 nan 8.290 nan 0.000 0.533 43 Q N 0.111 119.926 119.800 0.026 0.000 2.364 43 Q HA 0.656 4.997 4.340 0.001 0.000 0.204 43 Q C 1.109 177.132 176.000 0.038 0.000 1.002 43 Q CA -0.008 55.814 55.803 0.032 0.000 1.012 43 Q CB 0.121 28.882 28.738 0.038 0.000 1.188 43 Q HN 0.464 nan 8.270 nan 0.000 0.522 44 G N -0.139 108.690 108.800 0.048 0.000 2.510 44 G HA2 0.454 4.414 3.960 0.001 0.000 0.280 44 G HA3 0.454 4.414 3.960 0.001 0.000 0.280 44 G C -0.742 174.213 174.900 0.090 0.000 1.386 44 G CA -0.373 44.761 45.100 0.057 0.000 1.047 44 G HN 0.165 nan 8.290 nan 0.000 0.527 45 L N -0.345 120.947 121.223 0.114 0.000 2.334 45 L HA 0.602 4.943 4.340 0.001 0.000 0.272 45 L C 0.093 177.084 176.870 0.202 0.000 1.020 45 L CA -0.734 54.214 54.840 0.180 0.000 0.812 45 L CB 1.435 43.630 42.059 0.227 0.000 1.264 45 L HN 0.605 nan 8.230 nan 0.000 0.439 46 E N 0.787 121.126 120.200 0.232 0.000 2.263 46 E HA 0.148 4.498 4.350 0.001 0.000 0.268 46 E C -1.757 175.007 176.600 0.273 0.000 0.884 46 E CA -0.658 55.903 56.400 0.267 0.000 0.766 46 E CB 1.759 31.638 29.700 0.298 0.000 1.196 46 E HN 0.507 nan 8.360 nan 0.000 0.416 47 W N 6.524 127.894 121.300 0.117 0.000 2.356 47 W HA 0.238 4.898 4.660 0.001 0.000 0.311 47 W C -0.038 176.511 176.519 0.050 0.000 1.328 47 W CA -0.001 57.379 57.345 0.058 0.000 1.251 47 W CB 0.402 29.884 29.460 0.036 0.000 1.280 47 W HN 0.650 nan 8.180 nan 0.000 0.524 48 I N 4.477 124.641 120.570 -0.677 0.000 2.512 48 I HA 0.341 4.512 4.170 0.001 0.000 0.247 48 I C 1.418 176.858 176.117 -1.129 0.000 1.094 48 I CA 0.860 61.664 61.300 -0.828 0.000 1.427 48 I CB -0.378 37.171 38.000 -0.751 0.000 1.149 48 I HN 0.539 nan 8.210 nan 0.000 0.438 49 G N 0.646 108.488 108.800 -1.596 0.000 2.328 49 G HA2 0.260 4.221 3.960 0.001 0.000 0.295 49 G HA3 0.260 4.221 3.960 0.001 0.000 0.295 49 G C -1.987 172.547 174.900 -0.611 0.000 1.413 49 G CA -0.655 43.568 45.100 -1.462 0.000 0.817 49 G HN 0.373 nan 8.290 nan 0.000 0.546 50 N N -1.424 117.185 118.700 -0.152 0.000 2.647 50 N HA 0.813 5.554 4.740 0.001 0.000 0.266 50 N C -0.646 175.008 175.510 0.240 0.000 1.373 50 N CA -1.014 52.139 53.050 0.172 0.000 0.807 50 N CB 2.851 41.522 38.487 0.307 0.000 1.513 50 N HN 0.770 nan 8.380 nan 0.000 0.505 51 I N -1.518 119.293 120.570 0.402 0.000 3.627 51 I HA 0.470 4.641 4.170 0.001 0.000 0.303 51 I C -2.638 173.534 176.117 0.092 0.000 1.209 51 I CA -1.620 59.844 61.300 0.273 0.000 1.132 51 I CB 2.315 40.384 38.000 0.114 0.000 1.290 51 I HN 0.452 nan 8.210 nan 0.000 0.437 52 P HA 0.216 nan 4.420 nan 0.000 0.427 52 P C -0.025 176.870 177.300 -0.674 0.000 1.088 52 P CA 0.109 62.748 63.100 -0.768 0.000 1.694 52 P CB 0.777 31.870 31.700 -1.012 0.000 1.305 53 D N 0.539 120.622 120.400 -0.529 0.000 2.078 53 D HA -0.147 4.493 4.640 0.001 0.000 0.193 53 D C 1.726 177.894 176.300 -0.220 0.000 0.990 53 D CA 2.329 56.116 54.000 -0.354 0.000 0.827 53 D CB -0.114 40.458 40.800 -0.379 0.000 0.975 53 D HN 0.053 nan 8.370 nan 0.000 0.451 54 S N -2.314 113.246 115.700 -0.233 0.000 2.517 54 S HA 0.034 4.504 4.470 0.001 0.000 0.214 54 S C 0.469 175.152 174.600 0.139 0.000 0.991 54 S CA -0.087 58.087 58.200 -0.042 0.000 0.906 54 S CB -0.249 62.904 63.200 -0.079 0.000 0.789 54 S HN 0.413 nan 8.310 nan 0.000 0.513 55 Y N 0.502 120.728 120.300 -0.125 0.000 4.729 55 Y HA -0.213 4.338 4.550 0.001 0.000 0.239 55 Y C 0.664 176.559 175.900 -0.008 0.000 1.043 55 Y CA 0.547 58.615 58.100 -0.053 0.000 2.045 55 Y CB -1.913 36.540 38.460 -0.011 0.000 1.599 55 Y HN 0.440 nan 8.280 nan 0.000 0.655 56 R N 1.890 122.427 120.500 0.061 0.000 2.594 56 R HA 0.395 4.736 4.340 0.001 0.000 0.272 56 R C 0.318 176.738 176.300 0.200 0.000 1.074 56 R CA 0.933 57.115 56.100 0.137 0.000 1.105 56 R CB 0.699 31.088 30.300 0.149 0.000 1.008 56 R HN 0.294 nan 8.270 nan 0.000 0.472 57 T N 0.512 115.207 114.554 0.235 0.000 2.906 57 T HA 0.485 4.835 4.350 0.001 0.000 0.295 57 T C -0.780 174.021 174.700 0.167 0.000 1.075 57 T CA -1.082 61.122 62.100 0.173 0.000 1.005 57 T CB 1.778 70.685 68.868 0.066 0.000 1.136 57 T HN 0.584 nan 8.240 nan 0.000 0.498 58 N N 0.643 119.358 118.700 0.025 0.000 2.310 58 N HA 0.389 5.130 4.740 0.001 0.000 0.292 58 N C -1.926 173.554 175.510 -0.051 0.000 1.049 58 N CA -0.428 52.709 53.050 0.144 0.000 0.849 58 N CB 2.399 41.042 38.487 0.261 0.000 1.532 58 N HN 0.638 nan 8.380 nan 0.000 0.479 59 Y N 0.220 120.643 120.300 0.204 0.000 2.425 59 Y HA 0.258 4.809 4.550 0.001 0.000 0.344 59 Y C 0.576 176.596 175.900 0.201 0.000 0.969 59 Y CA -0.975 57.169 58.100 0.073 0.000 1.052 59 Y CB 1.360 39.855 38.460 0.059 0.000 1.215 59 Y HN 0.422 nan 8.280 nan 0.000 0.451 60 N N 2.625 121.500 118.700 0.292 0.000 2.468 60 N HA -0.030 4.710 4.740 0.001 0.000 0.265 60 N C 0.724 176.440 175.510 0.343 0.000 1.199 60 N CA 0.527 53.851 53.050 0.457 0.000 0.928 60 N CB 0.729 39.523 38.487 0.511 0.000 1.059 60 N HN 0.844 nan 8.380 nan 0.000 0.467 61 E N 3.020 123.372 120.200 0.254 0.000 2.114 61 E HA -0.301 4.050 4.350 0.001 0.000 0.199 61 E C 1.229 177.874 176.600 0.075 0.000 1.008 61 E CA 1.290 57.776 56.400 0.145 0.000 0.810 61 E CB 0.043 29.804 29.700 0.100 0.000 0.739 61 E HN 0.663 nan 8.360 nan 0.000 0.456 62 K N 0.228 120.651 120.400 0.038 0.000 2.160 62 K HA -0.160 4.161 4.320 0.001 0.000 0.206 62 K C 0.889 177.281 176.600 -0.347 0.000 1.047 62 K CA 1.259 57.424 56.287 -0.204 0.000 0.930 62 K CB -0.010 32.279 32.500 -0.350 0.000 0.720 62 K HN 0.078 nan 8.250 nan 0.000 0.450 63 F N 0.072 120.053 119.950 0.052 0.000 2.654 63 F HA 0.245 4.772 4.527 0.001 0.000 0.303 63 F C 1.539 177.327 175.800 -0.020 0.000 1.099 63 F CA -0.434 57.581 58.000 0.025 0.000 1.270 63 F CB 0.402 39.424 39.000 0.036 0.000 1.024 63 F HN -0.103 nan 8.300 nan 0.000 0.548 64 K N 1.239 121.692 120.400 0.088 0.000 2.103 64 K HA -0.117 4.204 4.320 0.001 0.000 0.207 64 K C 1.510 178.024 176.600 -0.143 0.000 1.048 64 K CA 1.498 57.737 56.287 -0.079 0.000 0.930 64 K CB 0.078 32.550 32.500 -0.046 0.000 0.716 64 K HN 0.255 nan 8.250 nan 0.000 0.444 65 R N -0.559 119.901 120.500 -0.066 0.000 2.427 65 R HA 0.035 4.376 4.340 0.001 0.000 0.262 65 R C 1.332 177.607 176.300 -0.041 0.000 0.943 65 R CA 0.086 56.145 56.100 -0.069 0.000 1.081 65 R CB 0.468 30.737 30.300 -0.051 0.000 1.166 65 R HN -0.016 nan 8.270 nan 0.000 0.534 66 K N 0.417 120.816 120.400 -0.001 0.000 2.387 66 K HA 0.261 4.582 4.320 0.001 0.000 0.197 66 K C -0.061 176.543 176.600 0.007 0.000 1.127 66 K CA 0.555 56.865 56.287 0.037 0.000 0.950 66 K CB 0.867 33.454 32.500 0.145 0.000 1.017 66 K HN 0.055 nan 8.250 nan 0.000 0.519 67 A N -0.147 122.678 122.820 0.009 0.000 2.355 67 A HA 0.717 5.037 4.320 0.001 0.000 0.324 67 A C -1.133 176.446 177.584 -0.008 0.000 1.117 67 A CA -0.589 51.428 52.037 -0.032 0.000 0.785 67 A CB 1.614 20.596 19.000 -0.030 0.000 1.254 67 A HN 0.118 nan 8.150 nan 0.000 0.453 68 T N 2.347 116.897 114.554 -0.007 0.000 2.949 68 T HA 0.466 4.817 4.350 0.001 0.000 0.300 68 T C -1.071 173.677 174.700 0.081 0.000 0.988 68 T CA -0.271 61.878 62.100 0.082 0.000 0.993 68 T CB 0.574 69.444 68.868 0.004 0.000 0.984 68 T HN 0.351 nan 8.240 nan 0.000 0.442 69 L N 4.271 125.616 121.223 0.203 0.000 2.292 69 L HA 0.714 5.054 4.340 0.001 0.000 0.284 69 L C 0.871 177.843 176.870 0.170 0.000 1.065 69 L CA -0.085 54.808 54.840 0.088 0.000 0.806 69 L CB 0.986 43.054 42.059 0.015 0.000 1.175 69 L HN 0.859 nan 8.230 nan 0.000 0.431 70 T N 0.234 114.911 114.554 0.205 0.000 2.900 70 T HA 0.853 5.203 4.350 0.001 0.000 0.303 70 T C -0.659 174.234 174.700 0.321 0.000 1.142 70 T CA -0.817 61.443 62.100 0.266 0.000 1.007 70 T CB 1.794 70.814 68.868 0.254 0.000 1.156 70 T HN 0.465 nan 8.240 nan 0.000 0.490 71 V N -0.942 119.150 119.914 0.297 0.000 2.709 71 V HA 0.780 4.901 4.120 0.001 0.000 0.308 71 V C -1.403 174.883 176.094 0.320 0.000 1.062 71 V CA -0.821 61.638 62.300 0.265 0.000 0.901 71 V CB 1.942 33.805 31.823 0.066 0.000 1.003 71 V HN 1.033 nan 8.190 nan 0.000 0.425 72 D N 3.384 123.966 120.400 0.304 0.000 2.473 72 D HA 0.284 4.924 4.640 0.001 0.000 0.226 72 D C 1.363 177.789 176.300 0.209 0.000 1.089 72 D CA 0.405 54.567 54.000 0.269 0.000 0.883 72 D CB 1.873 42.842 40.800 0.281 0.000 1.029 72 D HN 0.915 nan 8.370 nan 0.000 0.517 73 T N -0.094 114.610 114.554 0.251 0.000 2.962 73 T HA -0.170 4.181 4.350 0.001 0.000 0.270 73 T C 1.689 176.454 174.700 0.108 0.000 1.088 73 T CA 1.288 63.534 62.100 0.244 0.000 1.127 73 T CB -0.197 68.789 68.868 0.196 0.000 0.883 73 T HN 0.257 nan 8.240 nan 0.000 0.493 74 S N 0.587 116.332 115.700 0.076 0.000 2.522 74 S HA 0.117 4.587 4.470 0.001 0.000 0.227 74 S C 1.748 176.331 174.600 -0.029 0.000 0.986 74 S CA 0.353 58.568 58.200 0.026 0.000 0.929 74 S CB -0.282 62.941 63.200 0.038 0.000 0.769 74 S HN 0.439 nan 8.310 nan 0.000 0.529 75 S N 0.483 116.144 115.700 -0.065 0.000 2.629 75 S HA 0.378 4.849 4.470 0.001 0.000 0.236 75 S C 0.275 174.682 174.600 -0.322 0.000 1.010 75 S CA -0.060 58.062 58.200 -0.130 0.000 0.981 75 S CB 0.254 63.420 63.200 -0.057 0.000 0.919 75 S HN 0.440 nan 8.310 nan 0.000 0.514 76 S N 2.131 117.525 115.700 -0.510 0.000 3.549 76 S HA -0.135 4.336 4.470 0.001 0.000 0.366 76 S C -0.035 173.787 174.600 -1.297 0.000 1.012 76 S CA 0.807 58.215 58.200 -1.320 0.000 1.141 76 S CB -1.374 61.291 63.200 -0.891 0.000 0.910 76 S HN 0.604 nan 8.310 nan 0.000 0.471 77 T N 1.376 115.472 114.554 -0.764 0.000 2.841 77 T HA 0.738 5.088 4.350 0.001 0.000 0.283 77 T C 0.029 174.520 174.700 -0.347 0.000 1.000 77 T CA 0.045 61.831 62.100 -0.523 0.000 0.977 77 T CB 1.918 70.523 68.868 -0.439 0.000 0.979 77 T HN 0.503 nan 8.240 nan 0.000 0.446 78 A N 2.614 125.283 122.820 -0.252 0.000 2.337 78 A HA 0.896 5.216 4.320 0.001 0.000 0.331 78 A C -1.661 175.833 177.584 -0.150 0.000 1.137 78 A CA -0.669 51.382 52.037 0.023 0.000 0.807 78 A CB 0.837 20.019 19.000 0.303 0.000 1.250 78 A HN 0.789 nan 8.150 nan 0.000 0.468 79 Y N -0.497 120.002 120.300 0.331 0.000 2.553 79 Y HA 0.669 5.220 4.550 0.001 0.000 0.347 79 Y C -0.208 175.599 175.900 -0.155 0.000 1.019 79 Y CA -0.680 57.504 58.100 0.139 0.000 1.032 79 Y CB 2.470 40.962 38.460 0.054 0.000 1.284 79 Y HN 0.727 nan 8.280 nan 0.000 0.466 80 M N 2.894 122.283 119.600 -0.351 0.000 2.165 80 M HA 0.434 4.914 4.480 0.001 0.000 0.283 80 M C -1.618 174.429 176.300 -0.421 0.000 0.978 80 M CA -0.397 54.497 55.300 -0.677 0.000 0.948 80 M CB 1.710 33.365 32.600 -1.575 0.000 1.599 80 M HN 0.857 nan 8.290 nan 0.000 0.450 81 Q N 3.850 123.496 119.800 -0.258 0.000 2.193 81 Q HA 0.895 5.235 4.340 0.001 0.000 0.246 81 Q C -1.807 174.069 176.000 -0.206 0.000 0.959 81 Q CA -0.599 55.085 55.803 -0.199 0.000 0.904 81 Q CB 1.612 30.275 28.738 -0.124 0.000 1.238 81 Q HN 0.851 nan 8.270 nan 0.000 0.469 82 L N 0.905 122.133 121.223 0.008 0.000 2.731 82 L HA 0.404 4.744 4.340 0.001 0.000 0.256 82 L C -0.791 176.101 176.870 0.037 0.000 0.947 82 L CA -0.789 54.067 54.840 0.027 0.000 0.914 82 L CB 2.279 44.354 42.059 0.027 0.000 1.470 82 L HN 0.886 nan 8.230 nan 0.000 0.421 83 T N -3.394 111.191 114.554 0.052 0.000 2.883 83 T HA 0.363 4.713 4.350 0.001 0.000 0.284 83 T C 1.006 175.746 174.700 0.067 0.000 1.041 83 T CA 0.067 62.197 62.100 0.051 0.000 1.007 83 T CB 1.611 70.505 68.868 0.044 0.000 1.220 83 T HN 0.654 nan 8.240 nan 0.000 0.552 84 S N -0.030 115.708 115.700 0.063 0.000 2.402 84 S HA -0.125 4.346 4.470 0.001 0.000 0.229 84 S C 1.142 175.790 174.600 0.080 0.000 1.021 84 S CA 1.414 59.657 58.200 0.073 0.000 0.974 84 S CB -0.985 62.253 63.200 0.063 0.000 0.800 84 S HN 0.794 nan 8.310 nan 0.000 0.484 85 D N 2.127 122.573 120.400 0.076 0.000 2.263 85 D HA -0.048 4.592 4.640 0.001 0.000 0.208 85 D C 1.099 177.474 176.300 0.124 0.000 0.971 85 D CA 1.098 55.148 54.000 0.084 0.000 0.867 85 D CB -0.291 40.550 40.800 0.068 0.000 0.929 85 D HN 0.405 nan 8.370 nan 0.000 0.492 86 D N 0.035 120.522 120.400 0.144 0.000 2.363 86 D HA 0.015 4.656 4.640 0.001 0.000 0.220 86 D C 0.073 176.519 176.300 0.244 0.000 0.994 86 D CA 0.373 54.506 54.000 0.222 0.000 0.890 86 D CB 0.004 40.907 40.800 0.172 0.000 0.906 86 D HN 0.006 nan 8.370 nan 0.000 0.530 87 S N 0.544 116.335 115.700 0.151 0.000 2.465 87 S HA 0.478 4.948 4.470 0.001 0.000 0.280 87 S C 0.274 174.909 174.600 0.059 0.000 1.232 87 S CA -0.274 57.996 58.200 0.117 0.000 1.066 87 S CB 0.913 64.162 63.200 0.083 0.000 0.929 87 S HN 0.349 nan 8.310 nan 0.000 0.494 88 A N 3.385 126.215 122.820 0.018 0.000 2.410 88 A HA 0.602 4.923 4.320 0.001 0.000 0.300 88 A C -1.495 175.945 177.584 -0.240 0.000 1.077 88 A CA -0.700 51.234 52.037 -0.171 0.000 0.610 88 A CB 0.528 19.311 19.000 -0.361 0.000 1.371 88 A HN 0.500 nan 8.150 nan 0.000 0.510 89 V N 0.721 120.420 119.914 -0.358 0.000 2.427 89 V HA 0.527 4.647 4.120 0.001 0.000 0.286 89 V C -1.314 174.445 176.094 -0.558 0.000 1.034 89 V CA -0.097 61.984 62.300 -0.366 0.000 0.893 89 V CB 0.838 32.404 31.823 -0.429 0.000 0.982 89 V HN 0.642 nan 8.190 nan 0.000 0.452 90 Y N 4.082 124.281 120.300 -0.170 0.000 2.328 90 Y HA 0.598 5.149 4.550 0.001 0.000 0.337 90 Y C -0.445 175.463 175.900 0.014 0.000 0.966 90 Y CA -0.660 57.440 58.100 -0.000 0.000 1.136 90 Y CB 1.315 39.855 38.460 0.134 0.000 1.170 90 Y HN 0.529 nan 8.280 nan 0.000 0.470 91 Y N 1.985 122.454 120.300 0.282 0.000 2.360 91 Y HA 0.505 5.056 4.550 0.001 0.000 0.337 91 Y C 0.287 176.072 175.900 -0.191 0.000 1.039 91 Y CA -1.445 56.727 58.100 0.120 0.000 1.109 91 Y CB 1.098 39.704 38.460 0.244 0.000 1.201 91 Y HN 0.675 nan 8.280 nan 0.000 0.458 92 c N 1.559 119.947 118.600 -0.353 0.000 2.358 92 c HA 0.945 5.515 4.570 0.001 0.000 0.342 92 c C -0.363 173.444 174.090 -0.472 0.000 1.234 92 c CA -1.093 54.673 56.329 -0.939 0.000 1.969 92 c CB 0.001 41.731 42.510 -1.301 0.000 2.346 92 c HN 0.586 nan 8.230 nan 0.000 0.525 93 V N 3.862 123.460 119.914 -0.526 0.000 2.638 93 V HA 0.630 4.750 4.120 0.001 0.000 0.306 93 V C -0.018 175.898 176.094 -0.297 0.000 1.052 93 V CA -0.592 61.410 62.300 -0.498 0.000 0.885 93 V CB 1.622 32.882 31.823 -0.938 0.000 0.999 93 V HN 1.070 nan 8.190 nan 0.000 0.424 94 R N 2.727 123.127 120.500 -0.167 0.000 2.474 94 R HA 0.805 5.146 4.340 0.001 0.000 0.295 94 R C -0.695 175.566 176.300 -0.064 0.000 0.980 94 R CA -0.838 55.204 56.100 -0.097 0.000 0.934 94 R CB 1.838 32.021 30.300 -0.194 0.000 1.101 94 R HN 0.541 nan 8.270 nan 0.000 0.469 95 K N 2.388 122.801 120.400 0.021 0.000 2.615 95 K HA 0.104 4.424 4.320 0.001 0.000 0.249 95 K C -1.244 175.471 176.600 0.192 0.000 0.977 95 K CA -0.666 55.664 56.287 0.071 0.000 0.833 95 K CB 1.186 33.692 32.500 0.009 0.000 1.208 95 K HN 0.807 nan 8.250 nan 0.000 0.443 96 H N 3.602 122.750 119.070 0.130 0.000 3.064 96 H HA -0.143 4.413 4.556 0.001 0.000 0.329 96 H C 0.609 176.094 175.328 0.263 0.000 1.020 96 H CA 1.235 57.402 56.048 0.199 0.000 1.402 96 H CB 0.562 30.454 29.762 0.216 0.000 1.379 96 H HN 0.650 nan 8.280 nan 0.000 0.594 97 Y N 3.838 124.243 120.300 0.175 0.000 2.256 97 Y HA -0.297 4.254 4.550 0.001 0.000 0.288 97 Y C 2.184 178.265 175.900 0.301 0.000 1.155 97 Y CA 2.168 60.426 58.100 0.265 0.000 1.203 97 Y CB 0.251 38.728 38.460 0.029 0.000 0.980 97 Y HN 0.583 nan 8.280 nan 0.000 0.530 98 S N -1.782 114.289 115.700 0.619 0.000 2.694 98 S HA 0.005 4.475 4.470 0.001 0.000 0.225 98 S C 1.374 176.129 174.600 0.258 0.000 1.012 98 S CA 0.121 58.554 58.200 0.389 0.000 0.896 98 S CB -1.115 62.318 63.200 0.387 0.000 0.838 98 S HN 0.378 nan 8.310 nan 0.000 0.604 99 Y N 3.205 123.537 120.300 0.052 0.000 2.737 99 Y HA 0.279 4.830 4.550 0.001 0.000 0.350 99 Y C 0.958 176.868 175.900 0.018 0.000 0.728 99 Y CA 0.846 58.913 58.100 -0.056 0.000 1.450 99 Y CB -0.508 37.807 38.460 -0.240 0.000 1.258 99 Y HN 0.719 nan 8.280 nan 0.000 0.706 100 V N 0.646 120.555 119.914 -0.008 0.000 3.205 100 V HA -0.020 4.101 4.120 0.001 0.000 0.437 100 V C -2.060 174.100 176.094 0.109 0.000 0.680 100 V CA 0.044 62.444 62.300 0.167 0.000 1.948 100 V CB -1.399 30.625 31.823 0.335 0.000 2.424 100 V HN 0.582 nan 8.190 nan 0.000 0.489 101 V N 8.047 128.018 119.914 0.095 0.000 2.709 101 V HA 0.776 4.897 4.120 0.001 0.000 0.308 101 V C -0.637 175.551 176.094 0.158 0.000 1.062 101 V CA -0.346 61.997 62.300 0.071 0.000 0.901 101 V CB 2.157 34.009 31.823 0.049 0.000 1.003 101 V HN 1.211 nan 8.190 nan 0.000 0.425 102 Y N 3.515 123.789 120.300 -0.043 0.000 2.396 102 Y HA 0.649 5.200 4.550 0.001 0.000 0.332 102 Y C -1.702 174.199 175.900 0.001 0.000 1.034 102 Y CA -1.218 56.895 58.100 0.022 0.000 1.057 102 Y CB 1.581 40.003 38.460 -0.064 0.000 1.220 102 Y HN 0.666 nan 8.280 nan 0.000 0.440 103 W N 5.204 126.132 121.300 -0.619 0.000 2.390 103 W HA 0.650 5.310 4.660 0.001 0.000 0.312 103 W C 0.656 176.929 176.519 -0.410 0.000 1.123 103 W CA -0.419 56.660 57.345 -0.444 0.000 1.202 103 W CB 1.429 30.606 29.460 -0.472 0.000 1.251 103 W HN 0.856 nan 8.180 nan 0.000 0.511 104 G N 2.030 110.893 108.800 0.106 0.000 2.653 104 G HA2 0.091 4.051 3.960 0.001 0.000 0.265 104 G HA3 0.091 4.051 3.960 0.001 0.000 0.265 104 G C 0.796 175.839 174.900 0.239 0.000 1.237 104 G CA -0.456 44.748 45.100 0.173 0.000 0.946 104 G HN 0.589 nan 8.290 nan 0.000 0.522 105 Q N -0.257 119.666 119.800 0.206 0.000 2.436 105 Q HA 0.188 4.528 4.340 0.001 0.000 0.209 105 Q C 0.985 177.135 176.000 0.249 0.000 0.965 105 Q CA 0.847 56.774 55.803 0.206 0.000 0.910 105 Q CB -0.390 28.420 28.738 0.120 0.000 0.980 105 Q HN 1.666 nan 8.270 nan 0.000 0.491 106 G N 0.398 109.336 108.800 0.231 0.000 2.716 106 G HA2 -0.175 3.785 3.960 0.001 0.000 0.686 106 G HA3 -0.175 3.785 3.960 0.001 0.000 0.686 106 G C -0.867 174.019 174.900 -0.024 0.000 1.337 106 G CA -0.152 44.917 45.100 -0.051 0.000 0.829 106 G HN 0.216 nan 8.290 nan 0.000 0.599 107 T N 1.934 116.484 114.554 -0.007 0.000 2.812 107 T HA 0.540 4.891 4.350 0.001 0.000 0.282 107 T C 0.298 175.022 174.700 0.039 0.000 0.990 107 T CA -0.534 61.599 62.100 0.056 0.000 0.960 107 T CB 1.401 70.356 68.868 0.146 0.000 0.948 107 T HN 0.729 nan 8.240 nan 0.000 0.438 108 L N 5.402 126.625 121.223 0.000 0.000 2.268 108 L HA 0.500 4.840 4.340 0.001 0.000 0.289 108 L C -0.677 176.212 176.870 0.033 0.000 1.064 108 L CA -0.454 54.377 54.840 -0.014 0.000 0.824 108 L CB 0.370 42.390 42.059 -0.065 0.000 1.202 108 L HN 0.380 nan 8.230 nan 0.000 0.433 109 V N 4.355 124.336 119.914 0.112 0.000 2.432 109 V HA 0.275 4.395 4.120 0.001 0.000 0.275 109 V C 0.361 176.500 176.094 0.075 0.000 1.043 109 V CA -0.202 62.168 62.300 0.118 0.000 0.925 109 V CB 1.608 33.558 31.823 0.213 0.000 0.985 109 V HN 0.745 nan 8.190 nan 0.000 0.466 110 T N 4.824 119.400 114.554 0.035 0.000 2.809 110 T HA 0.390 4.740 4.350 0.001 0.000 0.296 110 T C -0.268 174.477 174.700 0.075 0.000 1.015 110 T CA -0.301 61.814 62.100 0.025 0.000 0.954 110 T CB 1.248 70.073 68.868 -0.071 0.000 0.950 110 T HN 0.323 nan 8.240 nan 0.000 0.450 111 V N 4.666 124.636 119.914 0.095 0.000 2.320 111 V HA 0.650 4.770 4.120 0.001 0.000 0.265 111 V C 0.213 176.380 176.094 0.122 0.000 1.048 111 V CA -0.387 61.972 62.300 0.099 0.000 0.865 111 V CB 0.047 31.922 31.823 0.087 0.000 1.043 111 V HN 1.032 nan 8.190 nan 0.000 0.474 112 S N 3.444 119.229 115.700 0.142 0.000 2.567 112 S HA 0.698 5.168 4.470 0.001 0.000 0.270 112 S C 0.417 175.086 174.600 0.115 0.000 1.152 112 S CA -0.008 58.282 58.200 0.149 0.000 0.835 112 S CB 1.914 65.263 63.200 0.248 0.000 1.115 112 S HN 0.785 nan 8.310 nan 0.000 0.459 113 A N 1.363 124.222 122.820 0.066 0.000 2.067 113 A HA 0.609 4.930 4.320 0.001 0.000 0.217 113 A C 1.497 179.085 177.584 0.006 0.000 1.156 113 A CA 0.918 52.974 52.037 0.033 0.000 0.683 113 A CB -1.326 17.681 19.000 0.012 0.000 0.808 113 A HN 1.740 nan 8.150 nan 0.000 0.455 114 A N 0.798 123.599 122.820 -0.033 0.000 2.504 114 A HA 0.356 4.677 4.320 0.001 0.000 0.242 114 A C 0.597 178.127 177.584 -0.090 0.000 1.100 114 A CA 0.527 52.463 52.037 -0.168 0.000 0.786 114 A CB 0.039 18.741 19.000 -0.498 0.000 1.050 114 A HN 0.573 nan 8.150 nan 0.000 0.512 115 K N 0.273 120.586 120.400 -0.145 0.000 2.208 115 K HA 0.496 4.816 4.320 0.001 0.000 0.247 115 K C -0.560 176.077 176.600 0.063 0.000 0.953 115 K CA -0.483 55.795 56.287 -0.015 0.000 0.837 115 K CB 0.710 33.198 32.500 -0.020 0.000 1.131 115 K HN 0.499 nan 8.250 nan 0.000 0.431 116 T N 1.636 116.284 114.554 0.156 0.000 2.908 116 T HA 0.074 4.425 4.350 0.001 0.000 0.325 116 T C -0.381 174.419 174.700 0.168 0.000 1.092 116 T CA 0.473 62.705 62.100 0.220 0.000 1.125 116 T CB 0.155 69.111 68.868 0.146 0.000 1.016 116 T HN 0.616 nan 8.240 nan 0.000 0.550 117 T N 1.874 116.560 114.554 0.220 0.000 3.483 117 T HA 0.541 4.891 4.350 0.001 0.000 0.329 117 T C -0.101 174.720 174.700 0.202 0.000 1.014 117 T CA -0.733 61.471 62.100 0.174 0.000 1.056 117 T CB 1.139 70.108 68.868 0.169 0.000 1.090 117 T HN 0.822 nan 8.240 nan 0.000 0.460 118 A N 5.433 128.334 122.820 0.135 0.000 2.386 118 A HA 0.735 5.056 4.320 0.001 0.000 0.246 118 A C -1.452 176.221 177.584 0.148 0.000 1.089 118 A CA -0.981 51.124 52.037 0.114 0.000 0.790 118 A CB -0.122 18.908 19.000 0.051 0.000 1.042 118 A HN 0.531 nan 8.150 nan 0.000 0.497 119 P HA 0.089 nan 4.420 nan 0.000 0.336 119 P C 0.150 177.466 177.300 0.028 0.000 1.435 119 P CA 0.580 63.763 63.100 0.140 0.000 0.860 119 P CB 0.413 32.099 31.700 -0.024 0.000 2.095 120 S N -1.618 114.028 115.700 -0.090 0.000 3.108 120 S HA 0.157 4.628 4.470 0.001 0.000 0.130 120 S C -0.634 173.606 174.600 -0.600 0.000 0.834 120 S CA -0.528 57.508 58.200 -0.273 0.000 0.840 120 S CB -1.365 61.715 63.200 -0.199 0.000 1.527 120 S HN 0.102 nan 8.310 nan 0.000 0.610 121 V N 3.129 122.808 119.914 -0.393 0.000 3.230 121 V HA 0.208 4.329 4.120 0.001 0.000 0.302 121 V C 0.027 175.807 176.094 -0.523 0.000 1.158 121 V CA 0.780 62.880 62.300 -0.335 0.000 1.279 121 V CB 0.023 31.749 31.823 -0.162 0.000 0.983 121 V HN 0.686 nan 8.190 nan 0.000 0.506 122 Y N 1.654 121.989 120.300 0.059 0.000 2.644 122 Y HA 0.434 4.985 4.550 0.001 0.000 0.338 122 Y C -1.525 174.422 175.900 0.079 0.000 1.119 122 Y CA -1.909 56.230 58.100 0.064 0.000 1.060 122 Y CB 1.154 39.654 38.460 0.067 0.000 1.294 122 Y HN 0.385 nan 8.280 nan 0.000 0.472 123 P HA -0.050 nan 4.420 nan 0.000 0.207 123 P C -0.507 176.895 177.300 0.169 0.000 1.072 123 P CA 0.996 64.204 63.100 0.180 0.000 0.798 123 P CB 0.834 32.611 31.700 0.129 0.000 0.570 124 L N -3.085 118.212 121.223 0.122 0.000 2.989 124 L HA -0.092 4.248 4.340 0.001 0.000 0.691 124 L C -0.280 176.641 176.870 0.084 0.000 1.298 124 L CA -0.217 54.685 54.840 0.104 0.000 1.239 124 L CB -2.383 39.760 42.059 0.141 0.000 1.942 124 L HN 0.373 nan 8.230 nan 0.000 0.899 125 A N 1.040 123.897 122.820 0.061 0.000 2.317 125 A HA 0.863 5.183 4.320 0.001 0.000 0.327 125 A C -1.918 175.683 177.584 0.028 0.000 1.178 125 A CA -1.414 50.649 52.037 0.043 0.000 0.817 125 A CB 0.605 19.631 19.000 0.043 0.000 1.189 125 A HN 0.283 nan 8.150 nan 0.000 0.489 126 P HA 0.080 nan 4.420 nan 0.000 0.255 126 P C 0.394 177.700 177.300 0.011 0.000 1.151 126 P CA 0.194 63.300 63.100 0.011 0.000 0.767 126 P CB -0.123 31.579 31.700 0.004 0.000 0.736 139 T N 4.488 119.016 114.554 -0.043 0.000 2.890 139 T HA 0.639 4.990 4.350 0.001 0.000 0.295 139 T C -0.629 174.037 174.700 -0.058 0.000 0.993 139 T CA -0.326 61.740 62.100 -0.058 0.000 0.979 139 T CB 1.010 69.868 68.868 -0.016 0.000 0.967 139 T HN 0.459 nan 8.240 nan 0.000 0.441 140 L N 2.396 123.547 121.223 -0.121 0.000 2.360 140 L HA 0.829 5.169 4.340 0.001 0.000 0.271 140 L C 0.853 177.682 176.870 -0.067 0.000 1.057 140 L CA -0.553 54.231 54.840 -0.093 0.000 0.803 140 L CB 1.441 43.412 42.059 -0.147 0.000 1.207 140 L HN 0.740 nan 8.230 nan 0.000 0.445 141 G N 0.257 109.101 108.800 0.073 0.000 2.630 141 G HA2 0.562 4.523 3.960 0.001 0.000 0.296 141 G HA3 0.562 4.523 3.960 0.001 0.000 0.296 141 G C -1.965 173.138 174.900 0.339 0.000 1.285 141 G CA -0.334 44.885 45.100 0.198 0.000 0.958 141 G HN 0.648 nan 8.290 nan 0.000 0.479 142 C N 0.867 120.407 119.300 0.400 0.000 2.642 142 C HA 0.639 5.099 4.460 0.001 0.000 0.344 142 C C -1.136 174.004 174.990 0.251 0.000 1.110 142 C CA -0.742 58.474 59.018 0.331 0.000 1.298 142 C CB 0.394 28.323 27.740 0.315 0.000 1.827 142 C HN 0.752 nan 8.230 nan 0.000 0.467 143 L N 7.467 128.832 121.223 0.237 0.000 2.335 143 L HA 0.560 4.901 4.340 0.001 0.000 0.268 143 L C -0.436 176.553 176.870 0.199 0.000 1.037 143 L CA 0.043 55.034 54.840 0.251 0.000 0.895 143 L CB 1.082 43.332 42.059 0.319 0.000 1.266 143 L HN 0.556 nan 8.230 nan 0.000 0.439 144 V N 4.853 124.847 119.914 0.134 0.000 2.381 144 V HA 0.253 4.374 4.120 0.001 0.000 0.257 144 V C 0.413 176.638 176.094 0.218 0.000 1.057 144 V CA -0.220 62.125 62.300 0.075 0.000 1.013 144 V CB 0.190 32.009 31.823 -0.006 0.000 1.069 144 V HN 0.670 nan 8.190 nan 0.000 0.484 145 K N 3.395 123.897 120.400 0.170 0.000 2.267 145 K HA 0.651 4.971 4.320 0.001 0.000 0.246 145 K C 0.693 177.427 176.600 0.223 0.000 0.954 145 K CA -0.049 56.383 56.287 0.242 0.000 0.824 145 K CB 1.766 34.443 32.500 0.296 0.000 1.167 145 K HN 0.831 nan 8.250 nan 0.000 0.431 146 G N 2.770 111.683 108.800 0.189 0.000 2.333 146 G HA2 -0.266 3.695 3.960 0.001 0.000 0.296 146 G HA3 -0.266 3.695 3.960 0.001 0.000 0.296 146 G C -0.762 174.264 174.900 0.209 0.000 1.059 146 G CA 1.064 46.248 45.100 0.141 0.000 1.050 146 G HN 0.593 nan 8.290 nan 0.000 0.508 147 Y N -2.239 118.156 120.300 0.159 0.000 2.650 147 Y HA 0.907 5.457 4.550 0.001 0.000 0.331 147 Y C -0.427 175.671 175.900 0.329 0.000 1.082 147 Y CA -3.202 55.003 58.100 0.174 0.000 1.171 147 Y CB 1.477 39.996 38.460 0.099 0.000 1.326 147 Y HN 0.609 nan 8.280 nan 0.000 0.513 148 F N 1.988 122.087 119.950 0.249 0.000 2.662 148 F HA 0.479 5.007 4.527 0.001 0.000 0.319 148 F C -3.106 172.788 175.800 0.157 0.000 1.079 148 F CA -1.615 56.489 58.000 0.173 0.000 1.062 148 F CB 1.656 40.724 39.000 0.113 0.000 1.299 148 F HN 0.494 nan 8.300 nan 0.000 0.487 149 P HA 0.329 nan 4.420 nan 0.000 0.332 149 P C -1.046 176.076 177.300 -0.296 0.000 1.298 149 P CA -0.222 62.366 63.100 -0.854 0.000 0.755 149 P CB 1.349 32.500 31.700 -0.914 0.000 1.465 150 E N 0.042 119.976 120.200 -0.444 0.000 2.345 150 E HA 0.295 4.646 4.350 0.001 0.000 0.259 150 E C -1.810 174.698 176.600 -0.154 0.000 1.117 150 E CA -1.381 54.880 56.400 -0.231 0.000 0.913 150 E CB -0.018 29.429 29.700 -0.422 0.000 1.057 150 E HN 0.441 nan 8.360 nan 0.000 0.432 151 P HA 0.312 nan 4.420 nan 0.000 0.319 151 P C -1.007 176.221 177.300 -0.120 0.000 1.291 151 P CA -0.496 62.558 63.100 -0.078 0.000 0.817 151 P CB 1.134 32.784 31.700 -0.083 0.000 1.349 152 V N -5.029 114.765 119.914 -0.199 0.000 3.078 152 V HA 0.770 4.890 4.120 0.001 0.000 0.311 152 V C -0.524 175.445 176.094 -0.208 0.000 1.138 152 V CA -0.592 61.518 62.300 -0.318 0.000 1.007 152 V CB 1.323 32.753 31.823 -0.654 0.000 1.045 152 V HN 0.508 nan 8.190 nan 0.000 0.432 153 T N 3.080 117.516 114.554 -0.196 0.000 2.885 153 T HA 0.854 5.205 4.350 0.001 0.000 0.285 153 T C -0.666 173.918 174.700 -0.194 0.000 1.019 153 T CA -0.331 61.675 62.100 -0.157 0.000 1.010 153 T CB 1.638 70.433 68.868 -0.122 0.000 1.022 153 T HN 0.936 nan 8.240 nan 0.000 0.466 172 H N -0.369 118.658 119.070 -0.070 0.000 3.240 172 H HA 0.703 5.260 4.556 0.001 0.000 0.326 172 H C -1.060 174.034 175.328 -0.390 0.000 1.015 172 H CA -0.041 55.809 56.048 -0.330 0.000 1.504 172 H CB 1.855 31.312 29.762 -0.509 0.000 1.754 172 H HN 0.860 nan 8.280 nan 0.000 0.505 173 T N 4.227 118.669 114.554 -0.187 0.000 2.756 173 T HA 0.290 4.641 4.350 0.001 0.000 0.290 173 T C -0.211 174.393 174.700 -0.161 0.000 0.985 173 T CA -0.556 61.514 62.100 -0.051 0.000 0.955 173 T CB 0.181 69.064 68.868 0.025 0.000 0.930 173 T HN 0.200 nan 8.240 nan 0.000 0.451 174 F N 3.313 123.346 119.950 0.137 0.000 2.371 174 F HA 0.420 4.947 4.527 0.001 0.000 0.329 174 F C -1.711 174.148 175.800 0.098 0.000 1.107 174 F CA -2.595 55.469 58.000 0.108 0.000 1.137 174 F CB -0.012 39.048 39.000 0.101 0.000 1.214 174 F HN 0.332 nan 8.300 nan 0.000 0.536 175 P HA 0.071 nan 4.420 nan 0.000 0.265 175 P C -0.828 176.599 177.300 0.213 0.000 1.187 175 P CA -0.143 63.069 63.100 0.187 0.000 0.766 175 P CB 0.336 32.130 31.700 0.157 0.000 0.820 176 A N 3.036 125.977 122.820 0.202 0.000 2.445 176 A HA 0.295 4.615 4.320 0.001 0.000 0.242 176 A C -0.056 177.689 177.584 0.268 0.000 1.075 176 A CA -0.006 52.189 52.037 0.264 0.000 0.777 176 A CB 0.091 19.255 19.000 0.272 0.000 1.013 176 A HN 0.412 nan 8.150 nan 0.000 0.493 177 V N 2.965 123.019 119.914 0.233 0.000 2.555 177 V HA 0.365 4.485 4.120 0.001 0.000 0.302 177 V C -0.519 175.584 176.094 0.015 0.000 1.038 177 V CA -0.575 61.804 62.300 0.131 0.000 0.887 177 V CB 1.609 33.475 31.823 0.073 0.000 0.991 177 V HN 0.817 nan 8.190 nan 0.000 0.434 178 L N 6.072 127.221 121.223 -0.124 0.000 2.260 178 L HA 0.492 4.832 4.340 0.001 0.000 0.289 178 L C 0.037 176.768 176.870 -0.231 0.000 1.057 178 L CA 0.347 54.935 54.840 -0.421 0.000 0.811 178 L CB 1.175 42.918 42.059 -0.526 0.000 1.184 178 L HN 0.800 nan 8.230 nan 0.000 0.429 179 Q N 3.731 123.400 119.800 -0.218 0.000 2.401 179 Q HA 0.659 4.999 4.340 0.001 0.000 0.260 179 Q C -0.013 175.910 176.000 -0.128 0.000 1.034 179 Q CA -0.658 55.071 55.803 -0.123 0.000 0.737 179 Q CB 1.178 29.874 28.738 -0.070 0.000 1.227 179 Q HN 0.651 nan 8.270 nan 0.000 0.488 184 L N 0.700 121.831 121.223 -0.153 0.000 2.482 184 L HA 0.430 4.771 4.340 0.001 0.000 0.263 184 L C -1.381 175.318 176.870 -0.286 0.000 0.957 184 L CA -0.829 53.955 54.840 -0.094 0.000 0.836 184 L CB 2.149 44.173 42.059 -0.057 0.000 1.324 184 L HN -0.161 nan 8.230 nan 0.000 0.406 185 Y N 0.602 120.737 120.300 -0.275 0.000 2.330 185 Y HA 0.516 5.066 4.550 0.001 0.000 0.336 185 Y C 0.503 176.164 175.900 -0.398 0.000 1.036 185 Y CA -0.290 57.558 58.100 -0.419 0.000 1.125 185 Y CB 2.173 40.212 38.460 -0.701 0.000 1.194 185 Y HN 0.393 nan 8.280 nan 0.000 0.469 186 T N 5.327 119.904 114.554 0.039 0.000 2.829 186 T HA 0.705 5.055 4.350 0.001 0.000 0.280 186 T C -1.356 173.498 174.700 0.256 0.000 0.999 186 T CA -0.573 61.626 62.100 0.165 0.000 0.983 186 T CB 0.555 69.491 68.868 0.113 0.000 0.968 186 T HN 0.666 nan 8.240 nan 0.000 0.446 187 L N 3.455 124.876 121.223 0.330 0.000 2.359 187 L HA 0.917 5.258 4.340 0.001 0.000 0.256 187 L C -1.125 175.896 176.870 0.252 0.000 1.026 187 L CA -0.557 54.462 54.840 0.297 0.000 0.828 187 L CB 2.253 44.512 42.059 0.334 0.000 1.406 187 L HN 0.882 nan 8.230 nan 0.000 0.413 188 S N 0.678 116.547 115.700 0.282 0.000 2.550 188 S HA 0.743 5.213 4.470 0.001 0.000 0.270 188 S C -1.138 173.729 174.600 0.445 0.000 1.145 188 S CA -0.659 57.722 58.200 0.302 0.000 0.852 188 S CB 1.729 65.066 63.200 0.228 0.000 1.119 188 S HN 0.692 nan 8.310 nan 0.000 0.465 189 S N 0.550 116.511 115.700 0.435 0.000 2.569 189 S HA 0.888 5.359 4.470 0.001 0.000 0.280 189 S C -1.024 173.914 174.600 0.565 0.000 1.111 189 S CA -0.291 58.217 58.200 0.513 0.000 0.887 189 S CB 1.550 65.027 63.200 0.462 0.000 1.095 189 S HN 1.573 nan 8.310 nan 0.000 0.476 190 S N 1.383 117.347 115.700 0.441 0.000 2.548 190 S HA 0.841 5.311 4.470 0.001 0.000 0.286 190 S C -1.174 173.316 174.600 -0.184 0.000 1.098 190 S CA -0.688 57.623 58.200 0.184 0.000 0.930 190 S CB 1.320 64.676 63.200 0.260 0.000 1.070 190 S HN 0.781 nan 8.310 nan 0.000 0.480 191 V N 0.906 120.532 119.914 -0.479 0.000 2.487 191 V HA 0.664 4.784 4.120 0.001 0.000 0.298 191 V C -0.431 175.452 176.094 -0.352 0.000 1.028 191 V CA -0.577 61.304 62.300 -0.698 0.000 0.860 191 V CB 1.363 32.465 31.823 -1.202 0.000 0.991 191 V HN 0.979 nan 8.190 nan 0.000 0.427 192 T N 4.495 118.895 114.554 -0.257 0.000 2.912 192 T HA 0.560 4.911 4.350 0.001 0.000 0.326 192 T C 0.014 174.636 174.700 -0.131 0.000 1.080 192 T CA -0.343 61.669 62.100 -0.146 0.000 1.000 192 T CB 1.156 69.978 68.868 -0.076 0.000 1.008 192 T HN 0.800 nan 8.240 nan 0.000 0.473 193 V N 0.000 119.844 119.914 -0.117 0.000 2.409 193 V HA 0.000 4.121 4.120 0.001 0.000 0.244 193 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 193 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556