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 2v9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLDNELSLVD GQDRTLTVQQ WDTFLNGVFP LDRNRLTREW FHSGRAKYIV DATA SEQUENCE AGPGADEFEG TLELGYQIGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGPGIQEVAT FSVDVSGAEG GVAVSNAHGT DATA SEQUENCE VTGAAGGVLL RPFARLIAST GDSVTTYGEP WNMN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.798 174.900 -0.171 0.000 0.946 1 G CA 0.000 45.200 45.100 0.167 0.000 0.502 2 L N 1.381 122.075 121.223 -0.882 0.000 2.513 2 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 2 L C 0.740 177.317 176.870 -0.487 0.000 1.187 2 L CA 0.535 54.625 54.840 -1.250 0.000 0.895 2 L CB 0.351 41.687 42.059 -1.205 0.000 1.147 2 L HN 0.559 nan 8.230 nan 0.000 0.483 3 D N 2.602 122.798 120.400 -0.340 0.000 2.338 3 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 3 D C -0.205 176.034 176.300 -0.101 0.000 0.967 3 D CA 0.824 54.754 54.000 -0.117 0.000 0.896 3 D CB 0.188 40.997 40.800 0.015 0.000 1.028 3 D HN 0.773 nan 8.370 nan 0.000 0.493 4 N N -0.027 118.594 118.700 -0.132 0.000 3.322 4 N HA 0.252 4.992 4.740 -0.000 0.000 0.233 4 N C -1.627 173.847 175.510 -0.060 0.000 1.399 4 N CA -0.828 52.183 53.050 -0.066 0.000 0.894 4 N CB 1.641 40.135 38.487 0.010 0.000 1.440 4 N HN -0.048 nan 8.380 nan 0.000 0.503 5 E N 0.032 120.221 120.200 -0.018 0.000 2.407 5 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 5 E C -1.760 174.857 176.600 0.029 0.000 1.012 5 E CA -1.098 55.309 56.400 0.011 0.000 0.800 5 E CB 1.988 31.688 29.700 0.001 0.000 1.276 5 E HN 0.521 nan 8.360 nan 0.000 0.452 6 L N 0.539 121.788 121.223 0.042 0.000 2.540 6 L HA 0.604 4.944 4.340 -0.000 0.000 0.256 6 L C -1.433 175.463 176.870 0.043 0.000 1.001 6 L CA -0.645 54.221 54.840 0.043 0.000 0.843 6 L CB 2.646 44.737 42.059 0.053 0.000 1.436 6 L HN 0.805 nan 8.230 nan 0.000 0.410 7 S N 1.992 117.714 115.700 0.036 0.000 2.569 7 S HA 0.798 5.268 4.470 -0.000 0.000 0.280 7 S C -1.566 173.052 174.600 0.029 0.000 1.111 7 S CA -0.486 57.733 58.200 0.032 0.000 0.887 7 S CB 2.518 65.733 63.200 0.026 0.000 1.095 7 S HN 0.398 nan 8.310 nan 0.000 0.476 8 L N 2.028 123.266 121.223 0.027 0.000 2.431 8 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 8 L C -1.388 175.496 176.870 0.023 0.000 0.978 8 L CA -0.553 54.303 54.840 0.026 0.000 0.822 8 L CB 1.880 43.958 42.059 0.031 0.000 1.310 8 L HN 0.475 nan 8.230 nan 0.000 0.409 9 V N 4.746 124.674 119.914 0.023 0.000 2.370 9 V HA 0.237 4.357 4.120 -0.000 0.000 0.257 9 V C -0.052 176.059 176.094 0.028 0.000 1.064 9 V CA -0.655 61.659 62.300 0.023 0.000 0.975 9 V CB -0.066 31.769 31.823 0.020 0.000 1.067 9 V HN 0.857 nan 8.190 nan 0.000 0.485 10 D N 4.247 124.668 120.400 0.036 0.000 2.393 10 D HA 0.139 4.779 4.640 -0.000 0.000 0.246 10 D C 1.541 177.865 176.300 0.040 0.000 1.275 10 D CA -0.045 53.982 54.000 0.044 0.000 0.979 10 D CB 0.871 41.710 40.800 0.065 0.000 1.101 10 D HN 0.360 nan 8.370 nan 0.000 0.505 11 G N -1.341 107.483 108.800 0.040 0.000 2.586 11 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 11 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 11 G C 0.780 175.700 174.900 0.033 0.000 1.128 11 G CA 0.707 45.827 45.100 0.032 0.000 0.774 11 G HN 0.670 nan 8.290 nan 0.000 0.543 12 Q N -0.432 119.393 119.800 0.043 0.000 2.182 12 Q HA 0.278 4.618 4.340 -0.000 0.000 0.305 12 Q C -0.367 175.659 176.000 0.043 0.000 0.880 12 Q CA -0.345 55.484 55.803 0.042 0.000 1.131 12 Q CB 0.211 28.977 28.738 0.047 0.000 1.237 12 Q HN 0.066 nan 8.270 nan 0.000 0.447 13 D N 0.969 121.391 120.400 0.036 0.000 2.983 13 D HA -0.170 4.470 4.640 -0.000 0.000 0.225 13 D C -0.775 175.544 176.300 0.033 0.000 1.174 13 D CA 0.931 54.949 54.000 0.031 0.000 0.831 13 D CB -0.601 40.215 40.800 0.026 0.000 1.104 13 D HN 0.575 nan 8.370 nan 0.000 0.421 14 R N -0.136 120.389 120.500 0.041 0.000 2.368 14 R HA 0.471 4.811 4.340 -0.000 0.000 0.302 14 R C 0.147 176.459 176.300 0.019 0.000 1.002 14 R CA -0.368 55.752 56.100 0.033 0.000 0.929 14 R CB 0.965 31.296 30.300 0.052 0.000 1.073 14 R HN -0.152 nan 8.270 nan 0.000 0.464 15 T N 4.644 119.201 114.554 0.005 0.000 2.794 15 T HA 0.234 4.584 4.350 -0.000 0.000 0.304 15 T C 0.300 174.991 174.700 -0.016 0.000 0.973 15 T CA -0.426 61.675 62.100 0.002 0.000 0.972 15 T CB 0.018 68.889 68.868 0.005 0.000 0.952 15 T HN 0.213 nan 8.240 nan 0.000 0.509 16 L N 3.762 124.977 121.223 -0.014 0.000 2.319 16 L HA 0.395 4.734 4.340 -0.000 0.000 0.280 16 L C 0.659 177.534 176.870 0.009 0.000 1.099 16 L CA -0.387 54.435 54.840 -0.030 0.000 0.828 16 L CB 0.536 42.582 42.059 -0.022 0.000 1.150 16 L HN 0.510 nan 8.230 nan 0.000 0.442 17 T N 2.593 117.162 114.554 0.025 0.000 2.863 17 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 17 T C -0.741 174.020 174.700 0.103 0.000 1.009 17 T CA -0.448 61.686 62.100 0.056 0.000 0.989 17 T CB 2.619 71.518 68.868 0.052 0.000 1.004 17 T HN 0.317 nan 8.240 nan 0.000 0.455 18 V N 2.521 122.499 119.914 0.107 0.000 2.876 18 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 18 V C -1.750 174.432 176.094 0.147 0.000 1.085 18 V CA -0.524 61.865 62.300 0.149 0.000 0.945 18 V CB 2.214 34.110 31.823 0.121 0.000 1.017 18 V HN 0.942 nan 8.190 nan 0.000 0.428 19 Q N 3.528 123.455 119.800 0.212 0.000 2.359 19 Q HA 0.500 4.839 4.340 -0.000 0.000 0.274 19 Q C -1.609 174.563 176.000 0.287 0.000 1.074 19 Q CA -0.505 55.432 55.803 0.223 0.000 0.810 19 Q CB 2.887 31.855 28.738 0.383 0.000 1.342 19 Q HN 0.756 nan 8.270 nan 0.000 0.427 20 Q N 1.950 121.838 119.800 0.147 0.000 2.339 20 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 20 Q C -1.845 174.215 176.000 0.101 0.000 1.027 20 Q CA -0.438 55.472 55.803 0.179 0.000 0.759 20 Q CB 1.004 29.802 28.738 0.100 0.000 1.244 20 Q HN 0.515 nan 8.270 nan 0.000 0.464 21 W N 2.561 123.909 121.300 0.081 0.000 2.689 21 W HA 0.340 5.000 4.660 -0.001 0.000 0.340 21 W C -0.120 176.449 176.519 0.082 0.000 1.060 21 W CA -0.306 57.085 57.345 0.077 0.000 1.218 21 W CB 1.325 30.823 29.460 0.063 0.000 1.410 21 W HN 0.709 nan 8.180 nan 0.000 0.528 22 D N 0.499 121.092 120.400 0.322 0.000 2.811 22 D HA -0.154 4.486 4.640 -0.000 0.000 0.231 22 D C -0.109 176.314 176.300 0.206 0.000 1.157 22 D CA 1.210 55.355 54.000 0.241 0.000 0.716 22 D CB -1.841 39.093 40.800 0.222 0.000 1.077 22 D HN 0.310 nan 8.370 nan 0.000 0.428 23 T N 0.415 115.094 114.554 0.209 0.000 2.867 23 T HA 0.247 4.597 4.350 -0.000 0.000 0.297 23 T C 0.151 174.957 174.700 0.178 0.000 0.989 23 T CA -0.103 62.086 62.100 0.148 0.000 1.159 23 T CB 0.635 69.574 68.868 0.118 0.000 0.928 23 T HN 0.121 nan 8.240 nan 0.000 0.538 24 F N 4.095 123.949 119.950 -0.161 0.000 2.536 24 F HA 0.446 4.973 4.527 -0.000 0.000 0.322 24 F C -1.482 174.043 175.800 -0.458 0.000 1.144 24 F CA -1.910 55.913 58.000 -0.294 0.000 0.924 24 F CB 1.269 40.253 39.000 -0.027 0.000 1.181 24 F HN 0.249 nan 8.300 nan 0.000 0.438 25 L N 5.735 126.067 121.223 -1.486 0.000 2.287 25 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 25 L C -0.153 176.195 176.870 -0.871 0.000 1.055 25 L CA -0.438 53.754 54.840 -1.080 0.000 0.863 25 L CB 0.193 41.522 42.059 -1.218 0.000 1.245 25 L HN 0.562 nan 8.230 nan 0.000 0.432 26 N N 2.241 120.586 118.700 -0.592 0.000 2.555 26 N HA 0.211 4.951 4.740 -0.000 0.000 0.244 26 N C 0.377 175.943 175.510 0.092 0.000 1.114 26 N CA -0.132 52.755 53.050 -0.271 0.000 0.963 26 N CB 0.835 39.371 38.487 0.081 0.000 1.276 26 N HN 0.636 nan 8.380 nan 0.000 0.510 27 G N 1.831 110.662 108.800 0.052 0.000 2.378 27 G HA2 0.428 4.388 3.960 -0.000 0.000 0.255 27 G HA3 0.428 4.388 3.960 -0.000 0.000 0.255 27 G C -0.117 174.895 174.900 0.187 0.000 1.270 27 G CA -0.177 45.008 45.100 0.142 0.000 0.876 27 G HN 0.532 nan 8.290 nan 0.000 0.521 28 V N 0.946 120.977 119.914 0.196 0.000 3.078 28 V HA 0.729 4.848 4.120 -0.000 0.000 0.311 28 V C -0.196 176.015 176.094 0.195 0.000 1.138 28 V CA -1.744 60.694 62.300 0.229 0.000 1.007 28 V CB 1.561 33.568 31.823 0.306 0.000 1.045 28 V HN 0.609 nan 8.190 nan 0.000 0.432 29 F N 4.457 124.463 119.950 0.094 0.000 2.623 29 F HA 0.445 4.972 4.527 -0.000 0.000 0.383 29 F C -1.788 174.048 175.800 0.060 0.000 1.077 29 F CA -0.477 57.565 58.000 0.069 0.000 1.268 29 F CB 0.747 39.784 39.000 0.061 0.000 1.053 29 F HN 0.482 nan 8.300 nan 0.000 0.571 30 P HA 0.036 nan 4.420 nan 0.000 0.275 30 P C 0.331 177.584 177.300 -0.079 0.000 1.228 30 P CA -0.355 62.605 63.100 -0.234 0.000 0.786 30 P CB 1.052 32.557 31.700 -0.325 0.000 0.927 31 L N 2.346 123.561 121.223 -0.012 0.000 2.275 31 L HA -0.112 4.227 4.340 -0.000 0.000 0.215 31 L C 1.260 178.140 176.870 0.017 0.000 1.119 31 L CA 1.932 56.793 54.840 0.035 0.000 0.790 31 L CB -1.020 41.056 42.059 0.029 0.000 0.919 31 L HN 0.341 nan 8.230 nan 0.000 0.443 32 D N -1.465 118.921 120.400 -0.024 0.000 2.340 32 D HA -0.114 4.526 4.640 -0.000 0.000 0.220 32 D C 0.493 176.789 176.300 -0.006 0.000 1.039 32 D CA -0.071 53.918 54.000 -0.018 0.000 0.866 32 D CB -0.214 40.566 40.800 -0.035 0.000 0.913 32 D HN 0.238 nan 8.370 nan 0.000 0.523 33 R N -0.393 120.107 120.500 0.000 0.000 3.627 33 R HA -0.203 4.137 4.340 -0.000 0.000 0.281 33 R C -0.382 175.919 176.300 0.003 0.000 1.140 33 R CA 0.620 56.757 56.100 0.061 0.000 0.761 33 R CB -3.109 27.298 30.300 0.179 0.000 1.181 33 R HN 0.372 nan 8.270 nan 0.000 0.472 34 N N 0.707 119.349 118.700 -0.096 0.000 2.372 34 N HA 0.212 4.952 4.740 -0.000 0.000 0.291 34 N C 0.795 176.244 175.510 -0.102 0.000 1.024 34 N CA -0.570 52.440 53.050 -0.066 0.000 0.873 34 N CB 0.979 39.432 38.487 -0.057 0.000 1.206 34 N HN 0.084 nan 8.380 nan 0.000 0.486 35 R N 2.240 122.712 120.500 -0.046 0.000 2.276 35 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 35 R C 0.698 176.973 176.300 -0.042 0.000 1.017 35 R CA 0.556 56.632 56.100 -0.040 0.000 1.010 35 R CB 0.217 30.526 30.300 0.014 0.000 0.900 35 R HN 0.431 nan 8.270 nan 0.000 0.469 36 L N -0.129 121.070 121.223 -0.039 0.000 2.591 36 L HA 0.066 4.405 4.340 -0.000 0.000 0.228 36 L C 0.344 177.189 176.870 -0.042 0.000 1.133 36 L CA 1.058 55.881 54.840 -0.030 0.000 0.880 36 L CB 0.332 42.380 42.059 -0.017 0.000 1.033 36 L HN -0.116 nan 8.230 nan 0.000 0.450 37 T N 1.229 115.736 114.554 -0.079 0.000 2.875 37 T HA 0.501 4.850 4.350 -0.000 0.000 0.284 37 T C 0.171 174.814 174.700 -0.096 0.000 0.995 37 T CA -0.628 61.418 62.100 -0.089 0.000 1.060 37 T CB 1.407 70.207 68.868 -0.113 0.000 0.967 37 T HN -0.086 nan 8.240 nan 0.000 0.476 38 R N 2.218 122.693 120.500 -0.041 0.000 2.637 38 R HA 0.612 4.951 4.340 -0.000 0.000 0.291 38 R C -0.457 175.785 176.300 -0.096 0.000 0.963 38 R CA -0.735 55.383 56.100 0.029 0.000 0.901 38 R CB 1.978 32.405 30.300 0.211 0.000 1.160 38 R HN 0.743 nan 8.270 nan 0.000 0.457 39 E N 1.983 122.119 120.200 -0.108 0.000 2.314 39 E HA 0.582 4.932 4.350 -0.000 0.000 0.272 39 E C -1.602 174.859 176.600 -0.232 0.000 0.884 39 E CA -0.733 55.414 56.400 -0.422 0.000 0.753 39 E CB 1.710 31.227 29.700 -0.305 0.000 1.213 39 E HN 0.527 nan 8.360 nan 0.000 0.432 40 W N 2.636 123.622 121.300 -0.523 0.000 2.989 40 W HA 0.638 5.297 4.660 -0.001 0.000 0.344 40 W C -2.266 173.842 176.519 -0.685 0.000 1.233 40 W CA -1.048 56.029 57.345 -0.446 0.000 1.187 40 W CB 0.486 29.741 29.460 -0.341 0.000 1.443 40 W HN 0.285 nan 8.180 nan 0.000 0.573 41 F N 2.047 122.118 119.950 0.202 0.000 2.529 41 F HA 0.371 4.898 4.527 -0.000 0.000 0.320 41 F C 0.183 176.089 175.800 0.176 0.000 1.118 41 F CA -1.044 57.060 58.000 0.173 0.000 0.915 41 F CB 1.865 40.944 39.000 0.132 0.000 1.161 41 F HN 0.559 nan 8.300 nan 0.000 0.445 42 H N 2.004 121.223 119.070 0.248 0.000 2.459 42 H HA 0.694 5.249 4.556 -0.000 0.000 0.332 42 H C -1.293 174.110 175.328 0.124 0.000 1.094 42 H CA -0.526 55.565 56.048 0.071 0.000 1.224 42 H CB 1.276 31.103 29.762 0.108 0.000 1.449 42 H HN 0.698 nan 8.280 nan 0.000 0.484 43 S N 2.766 118.430 115.700 -0.060 0.000 2.541 43 S HA 0.721 5.191 4.470 -0.000 0.000 0.280 43 S C -0.438 174.082 174.600 -0.134 0.000 1.112 43 S CA -0.456 57.685 58.200 -0.098 0.000 0.925 43 S CB 2.119 65.378 63.200 0.099 0.000 1.067 43 S HN 0.991 nan 8.310 nan 0.000 0.479 44 G N 1.316 110.049 108.800 -0.111 0.000 2.387 44 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 44 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 44 G C -2.220 172.737 174.900 0.096 0.000 1.509 44 G CA -1.027 44.074 45.100 0.002 0.000 0.806 44 G HN 0.621 nan 8.290 nan 0.000 0.546 45 R N -0.266 120.343 120.500 0.182 0.000 2.561 45 R HA 0.761 5.101 4.340 -0.000 0.000 0.297 45 R C -0.479 175.991 176.300 0.283 0.000 0.969 45 R CA -0.767 55.454 56.100 0.202 0.000 0.879 45 R CB 2.417 32.791 30.300 0.124 0.000 1.178 45 R HN 0.835 nan 8.270 nan 0.000 0.445 46 A N 2.931 125.934 122.820 0.305 0.000 2.330 46 A HA 0.635 4.954 4.320 -0.000 0.000 0.327 46 A C -0.712 177.027 177.584 0.258 0.000 1.155 46 A CA -0.698 51.531 52.037 0.319 0.000 0.803 46 A CB 1.024 20.235 19.000 0.352 0.000 1.208 46 A HN 0.671 nan 8.150 nan 0.000 0.477 47 K N 0.605 121.176 120.400 0.286 0.000 2.469 47 K HA 0.588 4.908 4.320 -0.000 0.000 0.254 47 K C -1.578 175.196 176.600 0.290 0.000 0.939 47 K CA -0.532 55.880 56.287 0.209 0.000 0.812 47 K CB 2.351 34.897 32.500 0.077 0.000 1.301 47 K HN 0.778 nan 8.250 nan 0.000 0.433 48 Y N -0.680 119.668 120.300 0.079 0.000 2.634 48 Y HA 0.830 5.379 4.550 -0.000 0.000 0.340 48 Y C -1.036 174.861 175.900 -0.005 0.000 1.058 48 Y CA -1.334 56.788 58.100 0.037 0.000 1.081 48 Y CB 1.292 39.760 38.460 0.013 0.000 1.295 48 Y HN 0.422 nan 8.280 nan 0.000 0.487 49 I N 2.174 122.744 120.570 0.000 0.000 2.722 49 I HA 0.463 4.632 4.170 -0.000 0.000 0.292 49 I C -1.588 174.501 176.117 -0.046 0.000 1.267 49 I CA -1.180 60.053 61.300 -0.111 0.000 1.036 49 I CB 2.462 40.427 38.000 -0.058 0.000 1.281 49 I HN 0.695 nan 8.210 nan 0.000 0.423 50 V N 5.232 125.085 119.914 -0.103 0.000 2.487 50 V HA 0.922 5.041 4.120 -0.000 0.000 0.298 50 V C -0.430 175.625 176.094 -0.064 0.000 1.028 50 V CA -0.025 62.192 62.300 -0.138 0.000 0.860 50 V CB 1.506 33.128 31.823 -0.335 0.000 0.991 50 V HN 0.839 nan 8.190 nan 0.000 0.427 51 A N 4.863 127.660 122.820 -0.038 0.000 2.320 51 A HA 1.055 5.374 4.320 -0.000 0.000 0.334 51 A C 0.573 178.159 177.584 0.003 0.000 1.147 51 A CA 0.149 52.179 52.037 -0.012 0.000 0.820 51 A CB 1.081 20.078 19.000 -0.006 0.000 1.218 51 A HN 2.740 nan 8.150 nan 0.000 0.482 52 G N 0.424 109.232 108.800 0.013 0.000 2.483 52 G HA2 0.070 4.030 3.960 -0.000 0.000 0.521 52 G HA3 0.070 4.030 3.960 -0.000 0.000 0.521 52 G C -3.093 171.826 174.900 0.032 0.000 1.278 52 G CA -0.390 44.723 45.100 0.022 0.000 0.965 52 G HN 0.930 nan 8.290 nan 0.000 0.504 53 P HA 0.413 nan 4.420 nan 0.000 0.269 53 P C 0.848 178.179 177.300 0.052 0.000 1.252 53 P CA 1.623 64.746 63.100 0.038 0.000 0.780 53 P CB 0.487 32.207 31.700 0.032 0.000 0.829 54 G N 3.122 111.955 108.800 0.055 0.000 2.134 54 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.209 54 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.209 54 G C 0.944 175.905 174.900 0.101 0.000 0.993 54 G CA 0.179 45.322 45.100 0.071 0.000 0.669 54 G HN 0.655 nan 8.290 nan 0.000 0.519 55 A N 0.412 123.283 122.820 0.086 0.000 1.902 55 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 55 A C 1.841 179.502 177.584 0.128 0.000 1.181 55 A CA 2.192 54.288 52.037 0.099 0.000 0.623 55 A CB -0.287 18.741 19.000 0.046 0.000 0.818 55 A HN 0.341 nan 8.150 nan 0.000 0.443 56 D N 0.322 120.778 120.400 0.092 0.000 2.378 56 D HA -0.049 4.591 4.640 -0.000 0.000 0.227 56 D C 0.659 177.022 176.300 0.105 0.000 1.012 56 D CA 0.893 54.946 54.000 0.089 0.000 0.905 56 D CB 0.053 40.886 40.800 0.055 0.000 0.895 56 D HN 0.764 nan 8.370 nan 0.000 0.532 57 E N 0.037 120.312 120.200 0.124 0.000 2.887 57 E HA 0.011 4.361 4.350 -0.000 0.000 0.206 57 E C -0.058 176.623 176.600 0.135 0.000 0.983 57 E CA -0.746 55.718 56.400 0.106 0.000 1.141 57 E CB -0.776 28.962 29.700 0.063 0.000 1.061 57 E HN 0.097 nan 8.360 nan 0.000 0.468 58 F N 2.576 122.558 119.950 0.053 0.000 2.443 58 F HA 0.273 4.800 4.527 -0.001 0.000 0.353 58 F C 0.018 175.842 175.800 0.040 0.000 1.101 58 F CA -0.063 57.968 58.000 0.052 0.000 1.226 58 F CB 0.739 39.791 39.000 0.086 0.000 1.140 58 F HN -0.201 nan 8.300 nan 0.000 0.557 59 E N 4.050 123.703 120.200 -0.912 0.000 2.234 59 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 59 E C -0.256 175.699 176.600 -1.074 0.000 0.877 59 E CA -0.607 55.358 56.400 -0.726 0.000 0.758 59 E CB 1.650 31.148 29.700 -0.337 0.000 1.170 59 E HN 0.925 nan 8.360 nan 0.000 0.415 60 G N 0.814 109.214 108.800 -0.666 0.000 2.677 60 G HA2 0.562 4.521 3.960 -0.000 0.000 0.283 60 G HA3 0.562 4.521 3.960 -0.000 0.000 0.283 60 G C -1.152 173.657 174.900 -0.152 0.000 1.221 60 G CA -0.361 44.504 45.100 -0.391 0.000 0.851 60 G HN 0.326 nan 8.290 nan 0.000 0.504 61 T N 0.062 114.578 114.554 -0.064 0.000 2.933 61 T HA 0.573 4.923 4.350 -0.000 0.000 0.305 61 T C -1.612 173.097 174.700 0.016 0.000 1.092 61 T CA -0.309 61.784 62.100 -0.012 0.000 1.008 61 T CB 2.054 70.927 68.868 0.008 0.000 1.102 61 T HN 0.657 nan 8.240 nan 0.000 0.469 62 L N 2.449 123.715 121.223 0.071 0.000 2.333 62 L HA 0.688 5.027 4.340 -0.000 0.000 0.280 62 L C -0.659 176.375 176.870 0.273 0.000 1.004 62 L CA -0.099 54.828 54.840 0.144 0.000 0.820 62 L CB 1.253 43.421 42.059 0.181 0.000 1.247 62 L HN 0.691 nan 8.230 nan 0.000 0.416 63 E N 4.116 124.438 120.200 0.203 0.000 2.369 63 E HA 0.718 5.067 4.350 -0.000 0.000 0.270 63 E C -1.818 174.724 176.600 -0.098 0.000 0.909 63 E CA -0.954 55.501 56.400 0.092 0.000 0.775 63 E CB 3.074 32.848 29.700 0.124 0.000 1.270 63 E HN 0.513 nan 8.360 nan 0.000 0.445 64 L N 0.273 121.169 121.223 -0.545 0.000 2.505 64 L HA 0.780 5.120 4.340 -0.000 0.000 0.259 64 L C -0.591 175.823 176.870 -0.760 0.000 0.952 64 L CA 0.046 54.497 54.840 -0.648 0.000 0.840 64 L CB 2.066 43.656 42.059 -0.782 0.000 1.358 64 L HN 0.727 nan 8.230 nan 0.000 0.409 65 G N 1.641 109.858 108.800 -0.972 0.000 2.512 65 G HA2 0.380 4.340 3.960 -0.000 0.000 0.181 65 G HA3 0.380 4.340 3.960 -0.000 0.000 0.181 65 G C -2.030 172.240 174.900 -1.050 0.000 1.173 65 G CA 0.203 44.742 45.100 -0.935 0.000 0.988 65 G HN 1.297 nan 8.290 nan 0.000 0.485 66 Y N -1.606 118.235 120.300 -0.764 0.000 2.641 66 Y HA 0.794 5.344 4.550 -0.000 0.000 0.333 66 Y C -0.829 175.121 175.900 0.082 0.000 1.174 66 Y CA -1.361 56.544 58.100 -0.325 0.000 1.057 66 Y CB 0.835 39.043 38.460 -0.420 0.000 1.322 66 Y HN 0.568 nan 8.280 nan 0.000 0.457 67 Q N 2.212 122.221 119.800 0.347 0.000 2.261 67 Q HA 0.621 4.960 4.340 -0.000 0.000 0.252 67 Q C -0.897 175.239 176.000 0.227 0.000 0.915 67 Q CA -0.431 55.515 55.803 0.238 0.000 0.915 67 Q CB 1.770 30.635 28.738 0.212 0.000 1.204 67 Q HN 0.607 nan 8.270 nan 0.000 0.421 68 I N 1.399 122.075 120.570 0.176 0.000 2.359 68 I HA 0.617 4.787 4.170 -0.000 0.000 0.294 68 I C 0.528 176.688 176.117 0.071 0.000 0.987 68 I CA -0.562 60.821 61.300 0.138 0.000 1.225 68 I CB 1.513 39.636 38.000 0.205 0.000 1.366 68 I HN 0.615 nan 8.210 nan 0.000 0.466 123 P HA 0.200 nan 4.420 nan 0.000 0.225 123 P C 0.882 178.193 177.300 0.019 0.000 1.141 123 P CA 2.514 65.627 63.100 0.022 0.000 0.774 123 P CB -0.139 31.578 31.700 0.028 0.000 0.760 124 G N -1.229 107.584 108.800 0.020 0.000 2.350 124 G HA2 0.246 4.206 3.960 -0.000 0.000 0.276 124 G HA3 0.246 4.206 3.960 -0.000 0.000 0.276 124 G C -1.884 173.028 174.900 0.020 0.000 1.313 124 G CA -0.865 44.245 45.100 0.016 0.000 0.903 124 G HN 0.043 nan 8.290 nan 0.000 0.490 125 I N 1.106 121.686 120.570 0.017 0.000 2.378 125 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 125 I C -0.231 175.902 176.117 0.027 0.000 0.992 125 I CA -0.420 60.894 61.300 0.023 0.000 1.154 125 I CB 1.898 39.904 38.000 0.011 0.000 1.315 125 I HN 0.397 nan 8.210 nan 0.000 0.448 126 Q N 5.237 125.062 119.800 0.042 0.000 2.305 126 Q HA 0.342 4.682 4.340 -0.000 0.000 0.271 126 Q C -1.123 174.903 176.000 0.042 0.000 1.046 126 Q CA -0.753 55.073 55.803 0.037 0.000 0.798 126 Q CB 3.224 31.988 28.738 0.044 0.000 1.286 126 Q HN 0.531 nan 8.270 nan 0.000 0.435 127 E N 2.161 122.378 120.200 0.029 0.000 2.227 127 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 127 E C -1.267 175.315 176.600 -0.030 0.000 1.015 127 E CA -0.522 55.903 56.400 0.042 0.000 0.823 127 E CB 1.120 30.857 29.700 0.062 0.000 1.081 127 E HN 0.279 nan 8.360 nan 0.000 0.396 128 V N 3.544 123.352 119.914 -0.177 0.000 2.417 128 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 128 V C -0.180 175.737 176.094 -0.296 0.000 1.024 128 V CA -0.719 61.406 62.300 -0.292 0.000 0.861 128 V CB 1.349 32.849 31.823 -0.539 0.000 0.985 128 V HN 0.807 nan 8.190 nan 0.000 0.436 129 A N 3.264 126.009 122.820 -0.124 0.000 2.294 129 A HA 0.477 4.797 4.320 -0.000 0.000 0.316 129 A C 1.219 178.730 177.584 -0.122 0.000 1.359 129 A CA -0.213 51.752 52.037 -0.120 0.000 0.956 129 A CB 0.349 19.351 19.000 0.003 0.000 1.155 129 A HN 0.858 nan 8.150 nan 0.000 0.544 130 T N 1.943 116.389 114.554 -0.179 0.000 2.759 130 T HA 0.026 4.375 4.350 -0.000 0.000 0.269 130 T C 0.313 175.069 174.700 0.094 0.000 1.042 130 T CA 2.205 64.301 62.100 -0.007 0.000 1.140 130 T CB -0.657 68.271 68.868 0.101 0.000 0.864 130 T HN 0.870 nan 8.240 nan 0.000 0.455 131 F N -1.292 118.682 119.950 0.040 0.000 2.686 131 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 131 F C -0.949 174.879 175.800 0.046 0.000 1.128 131 F CA -1.404 56.619 58.000 0.039 0.000 0.946 131 F CB 1.729 40.751 39.000 0.036 0.000 1.336 131 F HN -0.224 nan 8.300 nan 0.000 0.457 132 S N 2.190 118.135 115.700 0.408 0.000 2.706 132 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 132 S C -1.727 172.999 174.600 0.210 0.000 1.163 132 S CA -0.222 58.138 58.200 0.267 0.000 1.042 132 S CB 0.976 64.259 63.200 0.137 0.000 1.079 132 S HN 1.744 nan 8.310 nan 0.000 0.474 133 V N 1.134 121.165 119.914 0.194 0.000 2.888 133 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 133 V C -0.904 175.223 176.094 0.055 0.000 1.114 133 V CA -1.076 61.281 62.300 0.094 0.000 0.940 133 V CB 1.811 33.654 31.823 0.034 0.000 1.021 133 V HN 0.670 nan 8.190 nan 0.000 0.426 134 D N 3.050 123.464 120.400 0.023 0.000 2.417 134 D HA 0.453 5.093 4.640 -0.000 0.000 0.250 134 D C 0.295 176.599 176.300 0.007 0.000 1.166 134 D CA 0.482 54.480 54.000 -0.003 0.000 0.881 134 D CB 1.615 42.406 40.800 -0.014 0.000 1.164 134 D HN 0.996 nan 8.370 nan 0.000 0.467 135 V N -0.502 119.411 119.914 -0.003 0.000 3.074 135 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 135 V C -0.328 175.806 176.094 0.066 0.000 1.117 135 V CA -0.923 61.414 62.300 0.062 0.000 1.014 135 V CB 2.130 34.021 31.823 0.115 0.000 1.057 135 V HN 0.557 nan 8.190 nan 0.000 0.438 136 S N 0.408 116.210 115.700 0.169 0.000 2.546 136 S HA 0.981 5.450 4.470 -0.000 0.000 0.274 136 S C 0.046 174.818 174.600 0.287 0.000 1.121 136 S CA 0.003 58.303 58.200 0.166 0.000 0.887 136 S CB 1.095 64.335 63.200 0.067 0.000 1.094 136 S HN 2.957 nan 8.310 nan 0.000 0.474 137 G N 0.819 109.814 108.800 0.325 0.000 2.710 137 G HA2 0.343 4.303 3.960 -0.000 0.000 0.668 137 G HA3 0.343 4.303 3.960 -0.000 0.000 0.668 137 G C 0.628 175.747 174.900 0.364 0.000 1.320 137 G CA -0.272 44.998 45.100 0.283 0.000 0.860 137 G HN 1.886 nan 8.290 nan 0.000 0.538 138 A N -0.493 122.424 122.820 0.160 0.000 2.066 138 A HA 0.473 4.792 4.320 -0.000 0.000 0.218 138 A C 1.004 178.506 177.584 -0.137 0.000 1.157 138 A CA 2.336 54.403 52.037 0.050 0.000 0.670 138 A CB -0.105 18.900 19.000 0.008 0.000 0.804 138 A HN 0.785 nan 8.150 nan 0.000 0.453 139 E N -3.255 116.783 120.200 -0.270 0.000 2.433 139 E HA 0.550 4.900 4.350 -0.000 0.000 0.278 139 E C -0.341 175.865 176.600 -0.656 0.000 0.976 139 E CA -0.267 55.760 56.400 -0.621 0.000 0.793 139 E CB 2.182 31.698 29.700 -0.306 0.000 1.311 139 E HN 0.475 nan 8.360 nan 0.000 0.460 140 G N -0.565 107.801 108.800 -0.724 0.000 2.359 140 G HA2 0.498 4.457 3.960 -0.000 0.000 0.293 140 G HA3 0.498 4.457 3.960 -0.000 0.000 0.293 140 G C -1.070 173.758 174.900 -0.121 0.000 1.300 140 G CA -0.147 44.793 45.100 -0.265 0.000 0.888 140 G HN 0.834 nan 8.290 nan 0.000 0.541 141 G N -2.157 106.668 108.800 0.043 0.000 2.361 141 G HA2 0.734 4.694 3.960 -0.000 0.000 0.299 141 G HA3 0.734 4.694 3.960 -0.000 0.000 0.299 141 G C -1.265 173.648 174.900 0.021 0.000 1.544 141 G CA 0.720 45.880 45.100 0.101 0.000 0.860 141 G HN 2.132 nan 8.290 nan 0.000 0.610 142 V N -0.603 119.330 119.914 0.032 0.000 3.001 142 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 142 V C -0.163 175.913 176.094 -0.030 0.000 1.099 142 V CA 0.045 62.257 62.300 -0.146 0.000 0.989 142 V CB 1.744 33.272 31.823 -0.492 0.000 1.040 142 V HN 2.519 nan 8.190 nan 0.000 0.434 143 A N 3.148 125.912 122.820 -0.093 0.000 2.454 143 A HA 0.927 5.247 4.320 -0.000 0.000 0.302 143 A C -1.154 176.459 177.584 0.049 0.000 1.079 143 A CA -0.351 51.710 52.037 0.041 0.000 0.731 143 A CB 2.014 21.012 19.000 -0.004 0.000 1.299 143 A HN 2.020 nan 8.150 nan 0.000 0.413 144 V N 0.957 120.935 119.914 0.107 0.000 2.686 144 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 144 V C -0.658 175.447 176.094 0.020 0.000 1.065 144 V CA -0.066 62.284 62.300 0.084 0.000 0.894 144 V CB 2.099 34.026 31.823 0.173 0.000 1.004 144 V HN 1.232 nan 8.190 nan 0.000 0.424 145 S N 5.266 120.988 115.700 0.036 0.000 2.502 145 S HA 0.559 5.029 4.470 -0.000 0.000 0.304 145 S C 0.202 174.848 174.600 0.078 0.000 1.097 145 S CA -0.243 57.983 58.200 0.044 0.000 1.045 145 S CB 0.764 63.983 63.200 0.031 0.000 1.019 145 S HN 1.080 nan 8.310 nan 0.000 0.481 146 N N 1.415 120.185 118.700 0.118 0.000 2.747 146 N HA -0.152 4.587 4.740 -0.000 0.000 0.249 146 N C -0.141 175.561 175.510 0.319 0.000 1.107 146 N CA 0.914 54.078 53.050 0.190 0.000 0.707 146 N CB -1.453 37.059 38.487 0.041 0.000 1.054 146 N HN 0.862 nan 8.380 nan 0.000 0.555 147 A N 0.099 123.085 122.820 0.276 0.000 2.483 147 A HA 0.281 4.601 4.320 -0.000 0.000 0.238 147 A C 0.383 178.173 177.584 0.344 0.000 1.070 147 A CA 0.193 52.405 52.037 0.292 0.000 0.770 147 A CB 0.165 19.320 19.000 0.259 0.000 1.008 147 A HN 0.505 nan 8.150 nan 0.000 0.497 148 H N 0.168 119.312 119.070 0.123 0.000 2.458 148 H HA 0.593 5.149 4.556 -0.000 0.000 0.330 148 H C 0.176 175.345 175.328 -0.264 0.000 1.111 148 H CA 0.567 56.524 56.048 -0.151 0.000 1.245 148 H CB 1.313 31.000 29.762 -0.125 0.000 1.456 148 H HN 0.834 nan 8.280 nan 0.000 0.488 149 G N 2.479 110.458 108.800 -1.369 0.000 2.731 149 G HA2 0.475 4.434 3.960 -0.000 0.000 0.298 149 G HA3 0.475 4.434 3.960 -0.000 0.000 0.298 149 G C -1.409 172.145 174.900 -2.244 0.000 1.424 149 G CA -0.472 43.833 45.100 -1.326 0.000 1.029 149 G HN 0.730 nan 8.290 nan 0.000 0.518 150 T N -0.765 112.936 114.554 -1.422 0.000 2.853 150 T HA 0.727 5.076 4.350 -0.000 0.000 0.311 150 T C -1.833 172.594 174.700 -0.456 0.000 1.307 150 T CA -0.422 61.042 62.100 -1.060 0.000 1.019 150 T CB 2.038 70.545 68.868 -0.603 0.000 1.264 150 T HN 1.407 nan 8.240 nan 0.000 0.497 151 V N 2.130 121.913 119.914 -0.218 0.000 3.098 151 V HA 0.776 4.896 4.120 -0.000 0.000 0.294 151 V C -0.662 175.428 176.094 -0.007 0.000 1.351 151 V CA -0.108 62.182 62.300 -0.016 0.000 0.999 151 V CB 2.342 34.255 31.823 0.150 0.000 1.104 151 V HN 1.132 nan 8.190 nan 0.000 0.438 152 T N 2.742 117.293 114.554 -0.005 0.000 2.858 152 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 152 T C 0.643 175.343 174.700 0.001 0.000 1.052 152 T CA 0.655 62.748 62.100 -0.013 0.000 1.009 152 T CB 1.378 70.228 68.868 -0.030 0.000 1.241 152 T HN 2.473 nan 8.240 nan 0.000 0.542 153 G N 0.987 109.784 108.800 -0.004 0.000 2.225 153 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.267 153 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.267 153 G C 0.353 175.257 174.900 0.007 0.000 1.024 153 G CA 0.332 45.432 45.100 0.001 0.000 0.784 153 G HN 1.221 nan 8.290 nan 0.000 0.507 154 A N 0.091 122.915 122.820 0.008 0.000 2.981 154 A HA 0.683 5.003 4.320 -0.000 0.000 0.280 154 A C 1.201 178.790 177.584 0.008 0.000 1.743 154 A CA 0.960 53.005 52.037 0.014 0.000 1.430 154 A CB -0.372 18.640 19.000 0.021 0.000 1.085 154 A HN 2.067 nan 8.150 nan 0.000 0.597 155 A N 2.420 125.244 122.820 0.007 0.000 2.541 155 A HA 0.495 4.815 4.320 -0.000 0.000 0.293 155 A C 1.248 178.836 177.584 0.006 0.000 1.307 155 A CA 0.482 52.522 52.037 0.006 0.000 0.978 155 A CB -1.120 17.883 19.000 0.005 0.000 1.111 155 A HN 2.455 nan 8.150 nan 0.000 0.535 156 G N 2.030 110.834 108.800 0.006 0.000 2.505 156 G HA2 0.408 4.367 3.960 -0.000 0.000 0.191 156 G HA3 0.408 4.367 3.960 -0.000 0.000 0.191 156 G C 1.049 175.953 174.900 0.005 0.000 0.542 156 G CA 0.478 45.581 45.100 0.007 0.000 0.917 156 G HN 3.016 nan 8.290 nan 0.000 0.336 157 G N -1.045 107.758 108.800 0.006 0.000 2.733 157 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 157 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 157 G C -0.409 174.491 174.900 0.001 0.000 1.373 157 G CA -0.055 45.045 45.100 0.002 0.000 0.838 157 G HN 2.004 nan 8.290 nan 0.000 0.588 158 V N 1.874 121.781 119.914 -0.012 0.000 2.777 158 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 158 V C -0.310 175.742 176.094 -0.071 0.000 1.112 158 V CA -0.844 61.440 62.300 -0.027 0.000 0.917 158 V CB 1.782 33.600 31.823 -0.008 0.000 1.018 158 V HN 0.859 nan 8.190 nan 0.000 0.426 159 L N 5.130 126.313 121.223 -0.067 0.000 2.322 159 L HA 0.647 4.987 4.340 -0.000 0.000 0.279 159 L C -0.694 176.106 176.870 -0.117 0.000 1.036 159 L CA -0.329 54.465 54.840 -0.076 0.000 0.807 159 L CB 1.530 43.567 42.059 -0.037 0.000 1.226 159 L HN 0.393 nan 8.230 nan 0.000 0.433 160 L N 3.436 124.573 121.223 -0.144 0.000 2.343 160 L HA 0.481 4.820 4.340 -0.000 0.000 0.278 160 L C -0.208 176.634 176.870 -0.046 0.000 0.996 160 L CA -0.242 54.468 54.840 -0.216 0.000 0.831 160 L CB 1.371 43.084 42.059 -0.578 0.000 1.232 160 L HN 0.492 nan 8.230 nan 0.000 0.413 161 R N 6.086 126.621 120.500 0.058 0.000 2.204 161 R HA 0.481 4.821 4.340 -0.000 0.000 0.341 161 R C -2.480 173.961 176.300 0.236 0.000 1.035 161 R CA -1.474 54.727 56.100 0.168 0.000 0.887 161 R CB 1.093 31.505 30.300 0.188 0.000 1.114 161 R HN 0.300 nan 8.270 nan 0.000 0.473 162 P HA 0.200 nan 4.420 nan 0.000 0.284 162 P C -1.281 176.100 177.300 0.136 0.000 1.253 162 P CA -0.223 62.901 63.100 0.040 0.000 0.800 162 P CB 0.746 32.395 31.700 -0.085 0.000 0.961 163 F N -0.006 119.914 119.950 -0.049 0.000 2.613 163 F HA 0.886 5.413 4.527 -0.000 0.000 0.314 163 F C -1.461 174.237 175.800 -0.170 0.000 1.075 163 F CA -1.600 56.242 58.000 -0.263 0.000 0.945 163 F CB 1.254 39.862 39.000 -0.653 0.000 1.310 163 F HN 0.416 nan 8.300 nan 0.000 0.467 164 A N 2.277 125.144 122.820 0.079 0.000 2.365 164 A HA 0.856 5.176 4.320 -0.000 0.000 0.318 164 A C -1.171 176.504 177.584 0.152 0.000 1.091 164 A CA -0.964 51.139 52.037 0.111 0.000 0.763 164 A CB 1.645 20.710 19.000 0.108 0.000 1.248 164 A HN 0.985 nan 8.150 nan 0.000 0.442 165 R N 1.551 122.153 120.500 0.170 0.000 2.628 165 R HA 0.651 4.991 4.340 -0.000 0.000 0.288 165 R C -2.111 174.241 176.300 0.085 0.000 0.980 165 R CA -0.607 55.547 56.100 0.091 0.000 0.891 165 R CB 1.456 31.789 30.300 0.055 0.000 1.188 165 R HN 0.622 nan 8.270 nan 0.000 0.450 166 L N 6.053 127.312 121.223 0.060 0.000 2.325 166 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 166 L C -1.406 175.499 176.870 0.058 0.000 1.004 166 L CA -0.359 54.512 54.840 0.052 0.000 0.823 166 L CB 1.486 43.572 42.059 0.046 0.000 1.236 166 L HN 0.666 nan 8.230 nan 0.000 0.415 167 I N 4.760 125.367 120.570 0.062 0.000 2.406 167 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 167 I C 0.017 176.181 176.117 0.078 0.000 0.999 167 I CA -0.573 60.760 61.300 0.055 0.000 1.124 167 I CB 1.934 39.947 38.000 0.022 0.000 1.289 167 I HN 0.761 nan 8.210 nan 0.000 0.441 168 A N 3.630 126.507 122.820 0.096 0.000 2.304 168 A HA 0.404 4.724 4.320 -0.000 0.000 0.301 168 A C 1.164 178.698 177.584 -0.082 0.000 1.132 168 A CA -0.134 51.926 52.037 0.038 0.000 0.819 168 A CB 0.759 19.881 19.000 0.203 0.000 1.094 168 A HN 0.869 nan 8.150 nan 0.000 0.492 169 S N 0.823 116.396 115.700 -0.212 0.000 2.440 169 S HA -0.184 4.285 4.470 -0.000 0.000 0.238 169 S C 1.337 175.886 174.600 -0.085 0.000 1.010 169 S CA 1.916 60.025 58.200 -0.153 0.000 0.972 169 S CB -1.026 62.054 63.200 -0.200 0.000 0.774 169 S HN 1.267 nan 8.310 nan 0.000 0.501 170 T N -2.762 111.755 114.554 -0.061 0.000 3.194 170 T HA 0.514 4.863 4.350 -0.000 0.000 0.251 170 T C 1.560 176.260 174.700 0.000 0.000 1.132 170 T CA 0.572 62.662 62.100 -0.017 0.000 1.028 170 T CB -0.315 68.560 68.868 0.010 0.000 0.976 170 T HN 1.108 nan 8.240 nan 0.000 0.535 171 G N 1.054 109.852 108.800 -0.003 0.000 2.258 171 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.233 171 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.233 171 G C -0.288 174.622 174.900 0.016 0.000 1.006 171 G CA -0.170 44.932 45.100 0.003 0.000 0.620 171 G HN 0.628 nan 8.290 nan 0.000 0.511 172 D N 0.862 121.282 120.400 0.034 0.000 2.368 172 D HA 0.539 5.179 4.640 -0.000 0.000 0.240 172 D C 0.630 176.960 176.300 0.050 0.000 1.169 172 D CA 1.182 55.210 54.000 0.047 0.000 0.906 172 D CB 1.269 42.111 40.800 0.069 0.000 1.187 172 D HN 0.850 nan 8.370 nan 0.000 0.435 173 S N -0.440 115.285 115.700 0.042 0.000 2.543 173 S HA 0.560 5.029 4.470 -0.000 0.000 0.274 173 S C -1.484 173.135 174.600 0.032 0.000 1.149 173 S CA -1.006 57.217 58.200 0.038 0.000 0.866 173 S CB 1.407 64.618 63.200 0.019 0.000 1.111 173 S HN 0.371 nan 8.310 nan 0.000 0.457 174 V N 1.568 121.502 119.914 0.034 0.000 2.735 174 V HA 0.891 5.010 4.120 -0.000 0.000 0.310 174 V C -0.821 175.282 176.094 0.015 0.000 1.061 174 V CA 0.191 62.509 62.300 0.030 0.000 0.913 174 V CB 2.132 33.978 31.823 0.038 0.000 1.005 174 V HN 1.278 nan 8.190 nan 0.000 0.428 175 T N 3.741 118.297 114.554 0.003 0.000 2.937 175 T HA 0.465 4.814 4.350 -0.000 0.000 0.297 175 T C -0.681 173.971 174.700 -0.080 0.000 0.991 175 T CA -0.107 61.948 62.100 -0.075 0.000 0.990 175 T CB 1.196 69.956 68.868 -0.180 0.000 0.991 175 T HN 0.986 nan 8.240 nan 0.000 0.440 176 T N 4.274 118.768 114.554 -0.101 0.000 2.875 176 T HA 0.656 5.006 4.350 -0.000 0.000 0.284 176 T C -1.326 173.275 174.700 -0.166 0.000 0.995 176 T CA -0.242 61.836 62.100 -0.036 0.000 1.060 176 T CB 0.249 69.134 68.868 0.027 0.000 0.967 176 T HN 0.552 nan 8.240 nan 0.000 0.476 177 Y N 1.705 122.071 120.300 0.109 0.000 2.393 177 Y HA 0.592 5.141 4.550 -0.000 0.000 0.341 177 Y C 0.947 176.911 175.900 0.108 0.000 0.988 177 Y CA -0.754 57.426 58.100 0.133 0.000 1.078 177 Y CB 2.004 40.527 38.460 0.106 0.000 1.203 177 Y HN 0.882 nan 8.280 nan 0.000 0.453 178 G N 1.321 110.281 108.800 0.267 0.000 2.547 178 G HA2 0.301 4.260 3.960 -0.000 0.000 0.291 178 G HA3 0.301 4.260 3.960 -0.000 0.000 0.291 178 G C -0.677 174.350 174.900 0.212 0.000 1.211 178 G CA -0.682 44.549 45.100 0.218 0.000 0.950 178 G HN 0.455 nan 8.290 nan 0.000 0.504 179 E N 1.049 121.341 120.200 0.153 0.000 2.338 179 E HA 0.201 4.551 4.350 -0.000 0.000 0.272 179 E C -1.951 174.721 176.600 0.120 0.000 1.029 179 E CA -1.636 54.813 56.400 0.083 0.000 0.872 179 E CB 0.979 30.673 29.700 -0.010 0.000 1.015 179 E HN 0.167 nan 8.360 nan 0.000 0.417 180 P HA -0.077 nan 4.420 nan 0.000 0.263 180 P C -0.667 176.683 177.300 0.083 0.000 1.175 180 P CA 0.326 63.493 63.100 0.113 0.000 0.761 180 P CB 0.252 31.973 31.700 0.035 0.000 0.794 181 W N 1.932 123.148 121.300 -0.141 0.000 2.417 181 W HA 0.293 4.953 4.660 -0.001 0.000 0.317 181 W C 0.734 177.138 176.519 -0.192 0.000 1.121 181 W CA -0.110 57.132 57.345 -0.172 0.000 1.208 181 W CB 0.247 29.558 29.460 -0.249 0.000 1.253 181 W HN 0.239 nan 8.180 nan 0.000 0.533 182 N N 3.284 121.991 118.700 0.012 0.000 2.439 182 N HA 0.137 4.876 4.740 -0.000 0.000 0.249 182 N C 0.020 175.515 175.510 -0.024 0.000 1.003 182 N CA -0.219 52.814 53.050 -0.029 0.000 0.942 182 N CB 0.792 39.254 38.487 -0.042 0.000 1.115 182 N HN 0.261 nan 8.380 nan 0.000 0.505 183 M N 2.176 121.739 119.600 -0.062 0.000 2.631 183 M HA 0.258 4.737 4.480 -0.000 0.000 0.241 183 M C -0.468 175.829 176.300 -0.005 0.000 1.255 183 M CA -0.182 55.078 55.300 -0.068 0.000 0.983 183 M CB -1.800 30.702 32.600 -0.163 0.000 1.580 183 M HN 0.494 nan 8.290 nan 0.000 0.464 184 N N 0.000 118.701 118.700 0.002 0.000 1.763 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 184 N CA 0.000 53.062 53.050 0.020 0.000 0.885 184 N CB 0.000 38.494 38.487 0.012 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667