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_A 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.670 174.900 -0.384 0.000 0.946 1 G CA 0.000 45.124 45.100 0.039 0.000 0.502 2 L N 2.048 122.601 121.223 -1.116 0.000 2.513 2 L HA 0.335 4.674 4.340 -0.002 0.000 0.272 2 L C 0.683 177.232 176.870 -0.535 0.000 1.187 2 L CA 0.578 54.616 54.840 -1.337 0.000 0.895 2 L CB 0.413 41.730 42.059 -1.237 0.000 1.147 2 L HN 0.544 nan 8.230 nan 0.000 0.483 3 D N 2.694 122.879 120.400 -0.358 0.000 2.323 3 D HA 0.085 4.724 4.640 -0.002 0.000 0.218 3 D C -0.316 175.929 176.300 -0.091 0.000 0.973 3 D CA 0.665 54.590 54.000 -0.124 0.000 0.890 3 D CB 0.228 41.035 40.800 0.012 0.000 1.011 3 D HN 0.758 nan 8.370 nan 0.000 0.499 4 N N 0.187 118.822 118.700 -0.110 0.000 3.265 4 N HA 0.177 4.916 4.740 -0.002 0.000 0.235 4 N C -1.536 173.965 175.510 -0.014 0.000 1.343 4 N CA -0.835 52.192 53.050 -0.038 0.000 0.904 4 N CB 1.612 40.117 38.487 0.030 0.000 1.492 4 N HN -0.056 nan 8.380 nan 0.000 0.504 5 E N -0.079 120.133 120.200 0.019 0.000 2.433 5 E HA 0.753 5.102 4.350 -0.002 0.000 0.278 5 E C -1.872 174.766 176.600 0.062 0.000 0.976 5 E CA -1.096 55.337 56.400 0.056 0.000 0.793 5 E CB 1.984 31.723 29.700 0.064 0.000 1.311 5 E HN 0.445 nan 8.360 nan 0.000 0.460 6 L N 0.643 121.909 121.223 0.072 0.000 2.472 6 L HA 0.532 4.871 4.340 -0.002 0.000 0.260 6 L C -1.390 175.520 176.870 0.066 0.000 0.963 6 L CA -0.266 54.615 54.840 0.068 0.000 0.829 6 L CB 2.420 44.526 42.059 0.078 0.000 1.348 6 L HN 0.722 nan 8.230 nan 0.000 0.408 7 S N 3.026 118.759 115.700 0.055 0.000 2.621 7 S HA 0.911 5.380 4.470 -0.002 0.000 0.302 7 S C -1.399 173.227 174.600 0.045 0.000 1.093 7 S CA -0.488 57.741 58.200 0.049 0.000 1.017 7 S CB 1.931 65.156 63.200 0.041 0.000 1.077 7 S HN 0.606 nan 8.310 nan 0.000 0.517 8 L N 1.852 123.099 121.223 0.041 0.000 2.493 8 L HA 0.612 4.952 4.340 -0.002 0.000 0.265 8 L C -1.490 175.401 176.870 0.035 0.000 0.954 8 L CA -0.505 54.358 54.840 0.039 0.000 0.844 8 L CB 1.715 43.800 42.059 0.044 0.000 1.302 8 L HN 0.431 nan 8.230 nan 0.000 0.405 9 V N 4.710 124.643 119.914 0.032 0.000 2.389 9 V HA 0.286 4.405 4.120 -0.002 0.000 0.264 9 V C -0.093 176.021 176.094 0.034 0.000 1.049 9 V CA -0.287 62.031 62.300 0.030 0.000 0.932 9 V CB 0.681 32.520 31.823 0.026 0.000 1.011 9 V HN 0.907 nan 8.190 nan 0.000 0.475 10 D N 4.236 124.660 120.400 0.040 0.000 2.506 10 D HA 0.270 4.909 4.640 -0.002 0.000 0.272 10 D C 1.534 177.857 176.300 0.039 0.000 1.214 10 D CA 0.023 54.050 54.000 0.045 0.000 1.067 10 D CB 0.999 41.837 40.800 0.064 0.000 1.117 10 D HN 0.377 nan 8.370 nan 0.000 0.578 11 G N -1.262 107.561 108.800 0.038 0.000 2.479 11 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 11 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 11 G C 0.864 175.783 174.900 0.031 0.000 1.115 11 G CA 1.045 46.163 45.100 0.030 0.000 0.757 11 G HN 0.673 nan 8.290 nan 0.000 0.560 12 Q N -0.538 119.285 119.800 0.039 0.000 2.182 12 Q HA 0.293 4.632 4.340 -0.002 0.000 0.270 12 Q C -0.275 175.749 176.000 0.040 0.000 0.861 12 Q CA -0.094 55.732 55.803 0.038 0.000 1.098 12 Q CB 0.352 29.115 28.738 0.041 0.000 1.188 12 Q HN 0.110 nan 8.270 nan 0.000 0.464 13 D N 0.887 121.309 120.400 0.036 0.000 3.059 13 D HA -0.162 4.477 4.640 -0.002 0.000 0.220 13 D C -0.705 175.615 176.300 0.034 0.000 1.169 13 D CA 0.876 54.895 54.000 0.032 0.000 0.902 13 D CB -0.691 40.125 40.800 0.026 0.000 1.116 13 D HN 0.525 nan 8.370 nan 0.000 0.417 14 R N 0.369 120.895 120.500 0.044 0.000 2.389 14 R HA 0.362 4.701 4.340 -0.002 0.000 0.295 14 R C 0.193 176.512 176.300 0.031 0.000 1.075 14 R CA 0.073 56.199 56.100 0.043 0.000 1.005 14 R CB 0.570 30.912 30.300 0.069 0.000 0.987 14 R HN -0.092 nan 8.270 nan 0.000 0.452 15 T N 4.850 119.416 114.554 0.019 0.000 2.723 15 T HA 0.235 4.584 4.350 -0.002 0.000 0.297 15 T C 0.246 174.948 174.700 0.002 0.000 0.925 15 T CA -0.379 61.731 62.100 0.016 0.000 1.030 15 T CB 0.254 69.132 68.868 0.016 0.000 0.905 15 T HN 0.244 nan 8.240 nan 0.000 0.502 16 L N 3.911 125.140 121.223 0.009 0.000 2.282 16 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 16 L C 0.396 177.281 176.870 0.024 0.000 1.033 16 L CA -0.572 54.263 54.840 -0.007 0.000 0.807 16 L CB 1.194 43.262 42.059 0.014 0.000 1.209 16 L HN 0.595 nan 8.230 nan 0.000 0.423 17 T N 2.562 117.138 114.554 0.035 0.000 2.829 17 T HA 0.515 4.864 4.350 -0.002 0.000 0.280 17 T C -0.728 174.041 174.700 0.115 0.000 0.999 17 T CA -0.446 61.696 62.100 0.070 0.000 0.983 17 T CB 2.578 71.486 68.868 0.066 0.000 0.968 17 T HN 0.270 nan 8.240 nan 0.000 0.446 18 V N 3.192 123.178 119.914 0.120 0.000 2.735 18 V HA 0.639 4.758 4.120 -0.002 0.000 0.310 18 V C -1.567 174.626 176.094 0.165 0.000 1.061 18 V CA -0.532 61.862 62.300 0.157 0.000 0.913 18 V CB 1.984 33.888 31.823 0.135 0.000 1.005 18 V HN 0.966 nan 8.190 nan 0.000 0.428 19 Q N 4.204 124.141 119.800 0.227 0.000 2.451 19 Q HA 0.576 4.915 4.340 -0.002 0.000 0.281 19 Q C -1.564 174.638 176.000 0.337 0.000 1.099 19 Q CA -0.714 55.256 55.803 0.279 0.000 0.806 19 Q CB 2.964 31.989 28.738 0.480 0.000 1.419 19 Q HN 0.729 nan 8.270 nan 0.000 0.427 20 Q N 1.214 121.163 119.800 0.249 0.000 2.309 20 Q HA 0.396 4.735 4.340 -0.002 0.000 0.270 20 Q C -2.012 174.086 176.000 0.165 0.000 1.023 20 Q CA -0.407 55.532 55.803 0.227 0.000 0.758 20 Q CB 1.131 29.937 28.738 0.112 0.000 1.247 20 Q HN 0.539 nan 8.270 nan 0.000 0.455 21 W N 2.961 124.305 121.300 0.074 0.000 2.666 21 W HA 0.387 5.046 4.660 -0.002 0.000 0.334 21 W C -0.160 176.404 176.519 0.076 0.000 1.051 21 W CA -0.273 57.113 57.345 0.068 0.000 1.224 21 W CB 1.373 30.864 29.460 0.052 0.000 1.405 21 W HN 0.731 nan 8.180 nan 0.000 0.513 22 D N 0.644 121.192 120.400 0.247 0.000 2.981 22 D HA -0.144 4.495 4.640 -0.002 0.000 0.223 22 D C -0.237 176.172 176.300 0.182 0.000 1.151 22 D CA 1.056 55.177 54.000 0.201 0.000 0.827 22 D CB -1.511 39.413 40.800 0.207 0.000 1.101 22 D HN 0.301 nan 8.370 nan 0.000 0.426 23 T N 0.912 115.583 114.554 0.195 0.000 2.834 23 T HA 0.315 4.664 4.350 -0.002 0.000 0.298 23 T C 0.015 174.814 174.700 0.166 0.000 0.966 23 T CA -0.016 62.181 62.100 0.162 0.000 1.141 23 T CB 0.732 69.686 68.868 0.144 0.000 0.905 23 T HN 0.085 nan 8.240 nan 0.000 0.535 24 F N 4.413 124.244 119.950 -0.199 0.000 2.539 24 F HA 0.515 5.041 4.527 -0.002 0.000 0.318 24 F C -1.713 173.728 175.800 -0.600 0.000 1.135 24 F CA -2.063 55.708 58.000 -0.381 0.000 0.915 24 F CB 1.285 40.247 39.000 -0.064 0.000 1.176 24 F HN 0.213 nan 8.300 nan 0.000 0.440 25 L N 5.870 126.221 121.223 -1.453 0.000 2.324 25 L HA 0.314 4.653 4.340 -0.002 0.000 0.274 25 L C -0.586 175.813 176.870 -0.786 0.000 1.012 25 L CA -0.512 53.684 54.840 -1.074 0.000 0.859 25 L CB 0.686 41.997 42.059 -1.246 0.000 1.224 25 L HN 0.604 nan 8.230 nan 0.000 0.429 26 N N 2.014 120.304 118.700 -0.685 0.000 2.485 26 N HA 0.420 5.159 4.740 -0.002 0.000 0.243 26 N C 0.172 175.642 175.510 -0.065 0.000 0.987 26 N CA -0.209 52.526 53.050 -0.525 0.000 0.940 26 N CB 1.485 39.619 38.487 -0.588 0.000 1.122 26 N HN 0.644 nan 8.380 nan 0.000 0.509 27 G N 1.737 110.519 108.800 -0.031 0.000 2.432 27 G HA2 0.480 4.439 3.960 -0.002 0.000 0.257 27 G HA3 0.480 4.439 3.960 -0.002 0.000 0.257 27 G C -0.189 174.700 174.900 -0.019 0.000 1.238 27 G CA -0.168 44.952 45.100 0.034 0.000 0.838 27 G HN 0.579 nan 8.290 nan 0.000 0.547 28 V N -0.869 119.036 119.914 -0.015 0.000 3.181 28 V HA 0.698 4.817 4.120 -0.002 0.000 0.308 28 V C -0.649 175.376 176.094 -0.116 0.000 1.214 28 V CA -1.695 60.550 62.300 -0.092 0.000 1.053 28 V CB 1.478 33.386 31.823 0.141 0.000 1.069 28 V HN 0.473 nan 8.190 nan 0.000 0.441 29 F N 2.629 122.639 119.950 0.101 0.000 2.533 29 F HA 0.450 4.976 4.527 -0.002 0.000 0.378 29 F C -1.682 174.160 175.800 0.070 0.000 1.070 29 F CA -1.841 56.204 58.000 0.075 0.000 1.172 29 F CB -0.613 38.425 39.000 0.063 0.000 1.085 29 F HN 0.342 nan 8.300 nan 0.000 0.552 30 P HA -0.126 nan 4.420 nan 0.000 0.264 30 P C 0.725 178.098 177.300 0.121 0.000 1.179 30 P CA 0.015 63.192 63.100 0.129 0.000 0.763 30 P CB 0.796 32.560 31.700 0.106 0.000 0.806 31 L N 3.062 124.337 121.223 0.087 0.000 2.249 31 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 31 L C 1.633 178.533 176.870 0.051 0.000 1.090 31 L CA 1.664 56.550 54.840 0.077 0.000 0.802 31 L CB -0.954 41.143 42.059 0.063 0.000 0.947 31 L HN 0.329 nan 8.230 nan 0.000 0.453 32 D N -1.167 119.257 120.400 0.041 0.000 2.378 32 D HA -0.206 4.433 4.640 -0.002 0.000 0.227 32 D C 0.972 177.292 176.300 0.033 0.000 1.012 32 D CA 0.195 54.213 54.000 0.030 0.000 0.905 32 D CB -0.177 40.636 40.800 0.021 0.000 0.895 32 D HN 0.162 nan 8.370 nan 0.000 0.532 33 R N -1.153 119.375 120.500 0.046 0.000 3.875 33 R HA -0.184 4.155 4.340 -0.002 0.000 0.321 33 R C -0.726 175.596 176.300 0.037 0.000 1.196 33 R CA 0.681 56.805 56.100 0.041 0.000 0.868 33 R CB -2.794 27.519 30.300 0.021 0.000 1.333 33 R HN 0.356 nan 8.270 nan 0.000 0.522 34 N N 0.496 119.222 118.700 0.044 0.000 2.419 34 N HA 0.160 4.899 4.740 -0.002 0.000 0.277 34 N C 0.948 176.490 175.510 0.053 0.000 1.006 34 N CA -0.571 52.502 53.050 0.039 0.000 0.923 34 N CB 0.879 39.386 38.487 0.032 0.000 1.140 34 N HN 0.352 nan 8.380 nan 0.000 0.488 35 R N 2.620 123.150 120.500 0.049 0.000 2.323 35 R HA 0.064 4.403 4.340 -0.002 0.000 0.198 35 R C 0.414 176.747 176.300 0.054 0.000 0.988 35 R CA 0.430 56.565 56.100 0.058 0.000 1.041 35 R CB -0.099 30.231 30.300 0.050 0.000 0.926 35 R HN 0.318 nan 8.270 nan 0.000 0.476 36 L N 1.046 122.296 121.223 0.046 0.000 2.478 36 L HA 0.109 4.449 4.340 -0.002 0.000 0.223 36 L C 0.220 177.121 176.870 0.053 0.000 1.140 36 L CA 1.150 56.016 54.840 0.044 0.000 0.842 36 L CB 0.123 42.202 42.059 0.034 0.000 0.953 36 L HN 0.081 nan 8.230 nan 0.000 0.452 37 T N 1.357 115.946 114.554 0.058 0.000 2.794 37 T HA 0.459 4.808 4.350 -0.002 0.000 0.280 37 T C 0.164 174.914 174.700 0.083 0.000 0.987 37 T CA -0.673 61.461 62.100 0.058 0.000 0.993 37 T CB 1.426 70.316 68.868 0.036 0.000 0.939 37 T HN -0.093 nan 8.240 nan 0.000 0.449 38 R N 2.445 123.012 120.500 0.112 0.000 2.604 38 R HA 0.615 4.954 4.340 -0.002 0.000 0.287 38 R C -0.246 176.092 176.300 0.063 0.000 0.970 38 R CA -0.680 55.534 56.100 0.190 0.000 0.946 38 R CB 1.677 32.182 30.300 0.343 0.000 1.127 38 R HN 0.735 nan 8.270 nan 0.000 0.473 39 E N 2.163 122.380 120.200 0.028 0.000 2.335 39 E HA 0.438 4.787 4.350 -0.002 0.000 0.280 39 E C -1.639 174.842 176.600 -0.197 0.000 0.918 39 E CA -0.685 55.485 56.400 -0.384 0.000 0.765 39 E CB 1.514 31.047 29.700 -0.279 0.000 1.218 39 E HN 0.543 nan 8.360 nan 0.000 0.425 40 W N 2.891 123.925 121.300 -0.443 0.000 3.042 40 W HA 0.706 5.365 4.660 -0.001 0.000 0.342 40 W C -1.989 174.140 176.519 -0.649 0.000 1.240 40 W CA -1.042 56.061 57.345 -0.403 0.000 1.166 40 W CB 0.588 29.837 29.460 -0.351 0.000 1.469 40 W HN 0.265 nan 8.180 nan 0.000 0.579 41 F N 1.526 121.513 119.950 0.061 0.000 2.520 41 F HA 0.352 4.878 4.527 -0.001 0.000 0.322 41 F C 0.207 176.043 175.800 0.058 0.000 1.103 41 F CA -1.100 56.927 58.000 0.045 0.000 0.926 41 F CB 1.793 40.805 39.000 0.020 0.000 1.154 41 F HN 0.509 nan 8.300 nan 0.000 0.453 42 H N 1.928 121.089 119.070 0.152 0.000 2.488 42 H HA 0.641 5.196 4.556 -0.001 0.000 0.322 42 H C -1.227 174.147 175.328 0.076 0.000 1.078 42 H CA -0.511 55.549 56.048 0.019 0.000 1.260 42 H CB 1.076 30.892 29.762 0.091 0.000 1.425 42 H HN 0.702 nan 8.280 nan 0.000 0.471 43 S N 2.789 118.510 115.700 0.034 0.000 2.548 43 S HA 0.758 5.227 4.470 -0.002 0.000 0.286 43 S C -0.354 174.215 174.600 -0.051 0.000 1.098 43 S CA -0.373 57.800 58.200 -0.045 0.000 0.930 43 S CB 2.161 65.440 63.200 0.131 0.000 1.070 43 S HN 1.006 nan 8.310 nan 0.000 0.480 44 G N 1.104 109.872 108.800 -0.053 0.000 2.328 44 G HA2 0.546 4.505 3.960 -0.002 0.000 0.295 44 G HA3 0.546 4.505 3.960 -0.002 0.000 0.295 44 G C -2.329 172.636 174.900 0.108 0.000 1.413 44 G CA -1.019 44.110 45.100 0.048 0.000 0.817 44 G HN 0.653 nan 8.290 nan 0.000 0.546 45 R N -0.693 119.921 120.500 0.190 0.000 2.604 45 R HA 0.746 5.085 4.340 -0.002 0.000 0.281 45 R C -0.535 175.929 176.300 0.272 0.000 1.020 45 R CA -0.696 55.531 56.100 0.212 0.000 0.899 45 R CB 2.418 32.807 30.300 0.148 0.000 1.205 45 R HN 0.955 nan 8.270 nan 0.000 0.450 46 A N 2.731 125.734 122.820 0.305 0.000 2.317 46 A HA 0.662 4.981 4.320 -0.002 0.000 0.327 46 A C -0.737 176.969 177.584 0.204 0.000 1.178 46 A CA -0.643 51.574 52.037 0.301 0.000 0.817 46 A CB 0.946 20.178 19.000 0.388 0.000 1.189 46 A HN 0.657 nan 8.150 nan 0.000 0.489 47 K N 0.474 120.988 120.400 0.190 0.000 2.435 47 K HA 0.581 4.900 4.320 -0.002 0.000 0.251 47 K C -1.641 175.065 176.600 0.177 0.000 0.954 47 K CA -0.549 55.778 56.287 0.068 0.000 0.820 47 K CB 2.415 34.825 32.500 -0.150 0.000 1.292 47 K HN 0.788 nan 8.250 nan 0.000 0.436 48 Y N -0.608 119.711 120.300 0.032 0.000 2.545 48 Y HA 0.812 5.361 4.550 -0.001 0.000 0.348 48 Y C -1.054 174.818 175.900 -0.046 0.000 1.002 48 Y CA -1.175 56.928 58.100 0.006 0.000 1.039 48 Y CB 1.359 39.817 38.460 -0.003 0.000 1.271 48 Y HN 0.402 nan 8.280 nan 0.000 0.467 49 I N 3.541 124.165 120.570 0.091 0.000 2.752 49 I HA 0.548 4.717 4.170 -0.002 0.000 0.295 49 I C -1.499 174.621 176.117 0.005 0.000 1.219 49 I CA -1.294 59.995 61.300 -0.018 0.000 1.030 49 I CB 2.454 40.431 38.000 -0.039 0.000 1.259 49 I HN 0.701 nan 8.210 nan 0.000 0.423 50 V N 4.625 124.506 119.914 -0.055 0.000 2.656 50 V HA 0.960 5.080 4.120 -0.002 0.000 0.307 50 V C -0.919 175.147 176.094 -0.047 0.000 1.051 50 V CA -0.019 62.216 62.300 -0.108 0.000 0.893 50 V CB 1.684 33.326 31.823 -0.303 0.000 0.999 50 V HN 0.901 nan 8.190 nan 0.000 0.426 51 A N 4.227 127.033 122.820 -0.023 0.000 2.430 51 A HA 1.090 5.409 4.320 -0.002 0.000 0.300 51 A C 0.297 177.887 177.584 0.010 0.000 1.124 51 A CA -0.097 51.938 52.037 -0.003 0.000 0.766 51 A CB 1.461 20.462 19.000 0.002 0.000 1.328 51 A HN 2.761 nan 8.150 nan 0.000 0.424 52 G N -0.222 108.588 108.800 0.017 0.000 2.498 52 G HA2 0.149 4.108 3.960 -0.002 0.000 0.651 52 G HA3 0.149 4.108 3.960 -0.002 0.000 0.651 52 G C -3.079 171.840 174.900 0.032 0.000 1.284 52 G CA -0.391 44.724 45.100 0.024 0.000 0.950 52 G HN 0.962 nan 8.290 nan 0.000 0.511 53 P HA 0.370 nan 4.420 nan 0.000 0.260 53 P C 0.943 178.272 177.300 0.049 0.000 1.207 53 P CA 1.836 64.957 63.100 0.036 0.000 0.780 53 P CB 0.325 32.044 31.700 0.031 0.000 0.789 54 G N 3.173 112.004 108.800 0.051 0.000 2.131 54 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.223 54 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.223 54 G C 0.981 175.940 174.900 0.097 0.000 0.990 54 G CA 0.218 45.358 45.100 0.067 0.000 0.671 54 G HN 0.678 nan 8.290 nan 0.000 0.521 55 A N 0.255 123.124 122.820 0.083 0.000 1.933 55 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 55 A C 1.938 179.595 177.584 0.121 0.000 1.175 55 A CA 2.191 54.282 52.037 0.091 0.000 0.628 55 A CB -0.279 18.747 19.000 0.043 0.000 0.814 55 A HN 0.397 nan 8.150 nan 0.000 0.444 56 D N -0.448 120.008 120.400 0.092 0.000 2.350 56 D HA -0.041 4.598 4.640 -0.002 0.000 0.216 56 D C 0.729 177.097 176.300 0.114 0.000 0.968 56 D CA 0.862 54.918 54.000 0.093 0.000 0.894 56 D CB -0.070 40.765 40.800 0.059 0.000 0.909 56 D HN 0.528 nan 8.370 nan 0.000 0.520 57 E N -0.444 119.831 120.200 0.124 0.000 2.419 57 E HA 0.109 4.458 4.350 -0.002 0.000 0.190 57 E C -0.303 176.373 176.600 0.126 0.000 1.040 57 E CA -0.365 56.096 56.400 0.101 0.000 0.900 57 E CB -0.110 29.631 29.700 0.069 0.000 1.054 57 E HN 0.132 nan 8.360 nan 0.000 0.462 58 F N 1.990 121.957 119.950 0.029 0.000 2.411 58 F HA 0.272 4.797 4.527 -0.002 0.000 0.350 58 F C -0.085 175.712 175.800 -0.005 0.000 1.114 58 F CA -0.509 57.499 58.000 0.014 0.000 1.135 58 F CB 0.694 39.713 39.000 0.032 0.000 1.120 58 F HN -0.188 nan 8.300 nan 0.000 0.495 59 E N 4.776 124.514 120.200 -0.770 0.000 2.210 59 E HA 0.621 4.970 4.350 -0.002 0.000 0.266 59 E C -0.321 175.682 176.600 -0.995 0.000 0.883 59 E CA -0.752 55.264 56.400 -0.640 0.000 0.761 59 E CB 1.802 31.318 29.700 -0.306 0.000 1.156 59 E HN 0.891 nan 8.360 nan 0.000 0.412 60 G N 0.952 109.361 108.800 -0.652 0.000 2.650 60 G HA2 0.512 4.471 3.960 -0.002 0.000 0.310 60 G HA3 0.512 4.471 3.960 -0.002 0.000 0.310 60 G C -1.142 173.670 174.900 -0.146 0.000 1.270 60 G CA -0.421 44.439 45.100 -0.401 0.000 0.810 60 G HN 0.288 nan 8.290 nan 0.000 0.493 61 T N 0.304 114.824 114.554 -0.056 0.000 2.841 61 T HA 0.585 4.934 4.350 -0.002 0.000 0.283 61 T C -1.276 173.459 174.700 0.059 0.000 1.000 61 T CA -0.268 61.840 62.100 0.013 0.000 0.977 61 T CB 1.840 70.722 68.868 0.025 0.000 0.979 61 T HN 0.553 nan 8.240 nan 0.000 0.446 62 L N 2.905 124.202 121.223 0.123 0.000 2.333 62 L HA 0.636 4.975 4.340 -0.002 0.000 0.280 62 L C -0.586 176.473 176.870 0.315 0.000 1.004 62 L CA -0.107 54.861 54.840 0.214 0.000 0.820 62 L CB 1.164 43.391 42.059 0.280 0.000 1.247 62 L HN 0.656 nan 8.230 nan 0.000 0.416 63 E N 4.091 124.428 120.200 0.228 0.000 2.369 63 E HA 0.701 5.050 4.350 -0.002 0.000 0.270 63 E C -1.806 174.686 176.600 -0.180 0.000 0.909 63 E CA -0.945 55.496 56.400 0.068 0.000 0.775 63 E CB 2.977 32.754 29.700 0.128 0.000 1.270 63 E HN 0.477 nan 8.360 nan 0.000 0.445 64 L N 0.353 121.155 121.223 -0.701 0.000 2.466 64 L HA 0.796 5.135 4.340 -0.002 0.000 0.258 64 L C -0.444 175.946 176.870 -0.800 0.000 0.973 64 L CA 0.057 54.431 54.840 -0.776 0.000 0.826 64 L CB 2.094 43.584 42.059 -0.948 0.000 1.372 64 L HN 0.726 nan 8.230 nan 0.000 0.409 65 G N 1.447 109.700 108.800 -0.912 0.000 2.566 65 G HA2 0.388 4.348 3.960 -0.002 0.000 0.138 65 G HA3 0.388 4.348 3.960 -0.002 0.000 0.138 65 G C -1.961 172.437 174.900 -0.837 0.000 1.133 65 G CA 0.267 44.888 45.100 -0.800 0.000 1.037 65 G HN 1.293 nan 8.290 nan 0.000 0.491 66 Y N -1.719 118.247 120.300 -0.555 0.000 2.638 66 Y HA 0.753 5.302 4.550 -0.002 0.000 0.334 66 Y C -0.869 175.151 175.900 0.199 0.000 1.182 66 Y CA -1.415 56.592 58.100 -0.154 0.000 1.102 66 Y CB 0.571 38.827 38.460 -0.340 0.000 1.343 66 Y HN 0.583 nan 8.280 nan 0.000 0.463 67 Q N 2.087 122.114 119.800 0.378 0.000 2.306 67 Q HA 0.647 4.986 4.340 -0.002 0.000 0.241 67 Q C -0.902 175.223 176.000 0.209 0.000 0.948 67 Q CA -0.360 55.580 55.803 0.229 0.000 0.886 67 Q CB 1.622 30.464 28.738 0.175 0.000 1.227 67 Q HN 0.629 nan 8.270 nan 0.000 0.457 68 I N 1.079 121.738 120.570 0.148 0.000 2.377 68 I HA 0.601 4.770 4.170 -0.002 0.000 0.293 68 I C 0.437 176.587 176.117 0.054 0.000 0.987 68 I CA -0.511 60.852 61.300 0.105 0.000 1.185 68 I CB 1.674 39.767 38.000 0.154 0.000 1.341 68 I HN 0.619 nan 8.210 nan 0.000 0.455 123 P HA 0.340 nan 4.420 nan 0.000 0.239 123 P C 0.661 177.976 177.300 0.025 0.000 1.184 123 P CA 1.798 64.917 63.100 0.030 0.000 0.760 123 P CB 0.322 32.044 31.700 0.037 0.000 0.884 124 G N -0.439 108.376 108.800 0.025 0.000 2.352 124 G HA2 0.210 4.169 3.960 -0.002 0.000 0.302 124 G HA3 0.210 4.169 3.960 -0.002 0.000 0.302 124 G C -1.773 173.142 174.900 0.024 0.000 1.370 124 G CA -0.965 44.147 45.100 0.020 0.000 0.918 124 G HN 0.020 nan 8.290 nan 0.000 0.610 125 I N 1.258 121.839 120.570 0.018 0.000 2.304 125 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 125 I C 0.162 176.293 176.117 0.024 0.000 1.018 125 I CA -0.160 61.153 61.300 0.021 0.000 1.260 125 I CB 1.307 39.312 38.000 0.009 0.000 1.390 125 I HN 0.362 nan 8.210 nan 0.000 0.475 126 Q N 5.414 125.237 119.800 0.039 0.000 2.347 126 Q HA 0.389 4.728 4.340 -0.002 0.000 0.271 126 Q C -0.982 175.043 176.000 0.041 0.000 1.064 126 Q CA -0.781 55.044 55.803 0.035 0.000 0.800 126 Q CB 3.237 31.999 28.738 0.040 0.000 1.304 126 Q HN 0.504 nan 8.270 nan 0.000 0.438 127 E N 1.871 122.087 120.200 0.025 0.000 2.174 127 E HA 0.382 4.731 4.350 -0.002 0.000 0.282 127 E C -1.299 175.294 176.600 -0.012 0.000 0.992 127 E CA -0.514 55.909 56.400 0.037 0.000 0.803 127 E CB 1.309 31.024 29.700 0.026 0.000 1.090 127 E HN 0.278 nan 8.360 nan 0.000 0.396 128 V N 3.264 123.099 119.914 -0.132 0.000 2.398 128 V HA 0.451 4.570 4.120 -0.002 0.000 0.286 128 V C -0.124 175.828 176.094 -0.236 0.000 1.026 128 V CA -0.654 61.501 62.300 -0.241 0.000 0.868 128 V CB 1.356 32.926 31.823 -0.422 0.000 0.982 128 V HN 0.776 nan 8.190 nan 0.000 0.443 129 A N 3.438 126.202 122.820 -0.093 0.000 2.294 129 A HA 0.499 4.818 4.320 -0.002 0.000 0.316 129 A C 1.116 178.634 177.584 -0.109 0.000 1.359 129 A CA -0.244 51.752 52.037 -0.068 0.000 0.956 129 A CB 0.382 19.400 19.000 0.031 0.000 1.155 129 A HN 0.850 nan 8.150 nan 0.000 0.544 130 T N 2.006 116.448 114.554 -0.187 0.000 2.737 130 T HA 0.096 4.445 4.350 -0.002 0.000 0.265 130 T C 0.404 175.132 174.700 0.046 0.000 1.038 130 T CA 1.851 63.924 62.100 -0.045 0.000 1.144 130 T CB -0.459 68.442 68.868 0.055 0.000 0.866 130 T HN 0.769 nan 8.240 nan 0.000 0.434 131 F N -0.473 119.489 119.950 0.021 0.000 2.603 131 F HA 0.800 5.326 4.527 -0.001 0.000 0.317 131 F C -0.615 175.207 175.800 0.037 0.000 1.066 131 F CA -1.401 56.614 58.000 0.025 0.000 0.941 131 F CB 1.924 40.936 39.000 0.019 0.000 1.291 131 F HN -0.186 nan 8.300 nan 0.000 0.472 132 S N 2.327 118.252 115.700 0.375 0.000 2.720 132 S HA 0.703 5.172 4.470 -0.002 0.000 0.278 132 S C -1.577 173.157 174.600 0.224 0.000 1.172 132 S CA -0.327 58.034 58.200 0.269 0.000 1.019 132 S CB 1.094 64.375 63.200 0.135 0.000 1.049 132 S HN 1.661 nan 8.310 nan 0.000 0.483 133 V N 1.369 121.414 119.914 0.219 0.000 2.808 133 V HA 0.662 4.781 4.120 -0.002 0.000 0.308 133 V C -1.000 175.142 176.094 0.079 0.000 1.099 133 V CA -1.018 61.353 62.300 0.117 0.000 0.920 133 V CB 1.849 33.705 31.823 0.055 0.000 1.014 133 V HN 0.677 nan 8.190 nan 0.000 0.425 134 D N 3.070 123.495 120.400 0.040 0.000 2.424 134 D HA 0.500 5.139 4.640 -0.002 0.000 0.244 134 D C 0.257 176.574 176.300 0.028 0.000 1.134 134 D CA 0.504 54.512 54.000 0.013 0.000 0.881 134 D CB 1.718 42.516 40.800 -0.004 0.000 1.191 134 D HN 1.095 nan 8.370 nan 0.000 0.445 135 V N -0.939 118.986 119.914 0.018 0.000 2.962 135 V HA 0.867 4.986 4.120 -0.002 0.000 0.313 135 V C -0.461 175.678 176.094 0.074 0.000 1.099 135 V CA -0.957 61.394 62.300 0.084 0.000 0.971 135 V CB 2.072 33.982 31.823 0.144 0.000 1.028 135 V HN 0.571 nan 8.190 nan 0.000 0.430 136 S N 0.667 116.464 115.700 0.162 0.000 2.541 136 S HA 1.028 5.497 4.470 -0.002 0.000 0.280 136 S C -0.051 174.714 174.600 0.274 0.000 1.112 136 S CA -0.115 58.187 58.200 0.169 0.000 0.925 136 S CB 1.205 64.449 63.200 0.073 0.000 1.067 136 S HN 2.884 nan 8.310 nan 0.000 0.479 137 G N 0.426 109.419 108.800 0.322 0.000 2.440 137 G HA2 0.470 4.429 3.960 -0.002 0.000 0.684 137 G HA3 0.470 4.429 3.960 -0.002 0.000 0.684 137 G C 0.362 175.462 174.900 0.333 0.000 1.309 137 G CA -0.273 44.990 45.100 0.272 0.000 0.931 137 G HN 1.670 nan 8.290 nan 0.000 0.612 138 A N -0.523 122.396 122.820 0.165 0.000 2.072 138 A HA 0.521 4.840 4.320 -0.002 0.000 0.216 138 A C 0.917 178.492 177.584 -0.014 0.000 1.156 138 A CA 2.055 54.142 52.037 0.083 0.000 0.701 138 A CB -0.064 18.952 19.000 0.027 0.000 0.816 138 A HN 0.696 nan 8.150 nan 0.000 0.458 139 E N -2.278 117.835 120.200 -0.145 0.000 2.367 139 E HA 0.575 4.924 4.350 -0.002 0.000 0.273 139 E C -0.389 175.797 176.600 -0.690 0.000 0.903 139 E CA -0.354 55.730 56.400 -0.526 0.000 0.764 139 E CB 2.282 31.805 29.700 -0.295 0.000 1.252 139 E HN 0.357 nan 8.360 nan 0.000 0.446 140 G N -0.252 107.921 108.800 -1.044 0.000 2.356 140 G HA2 0.613 4.572 3.960 -0.002 0.000 0.294 140 G HA3 0.613 4.572 3.960 -0.002 0.000 0.294 140 G C -1.274 173.408 174.900 -0.363 0.000 1.423 140 G CA -0.103 44.669 45.100 -0.546 0.000 0.806 140 G HN 0.707 nan 8.290 nan 0.000 0.527 141 G N -1.898 106.830 108.800 -0.119 0.000 2.498 141 G HA2 0.681 4.640 3.960 -0.002 0.000 0.301 141 G HA3 0.681 4.640 3.960 -0.002 0.000 0.301 141 G C -1.616 173.237 174.900 -0.079 0.000 1.577 141 G CA 0.405 45.468 45.100 -0.062 0.000 0.868 141 G HN 1.976 nan 8.290 nan 0.000 0.599 142 V N 0.441 120.310 119.914 -0.075 0.000 2.789 142 V HA 0.979 5.098 4.120 -0.002 0.000 0.311 142 V C -0.185 175.815 176.094 -0.158 0.000 1.073 142 V CA 0.095 62.242 62.300 -0.255 0.000 0.921 142 V CB 1.591 33.080 31.823 -0.558 0.000 1.009 142 V HN 2.230 nan 8.190 nan 0.000 0.426 143 A N 4.449 127.183 122.820 -0.144 0.000 2.384 143 A HA 0.952 5.271 4.320 -0.002 0.000 0.312 143 A C -0.984 176.609 177.584 0.016 0.000 1.113 143 A CA -0.404 51.637 52.037 0.007 0.000 0.779 143 A CB 2.064 21.059 19.000 -0.008 0.000 1.307 143 A HN 1.990 nan 8.150 nan 0.000 0.436 144 V N 0.797 120.760 119.914 0.082 0.000 2.686 144 V HA 0.724 4.843 4.120 -0.002 0.000 0.306 144 V C -0.563 175.547 176.094 0.026 0.000 1.065 144 V CA -0.122 62.218 62.300 0.066 0.000 0.894 144 V CB 2.019 33.921 31.823 0.131 0.000 1.004 144 V HN 1.151 nan 8.190 nan 0.000 0.424 145 S N 5.426 121.150 115.700 0.039 0.000 2.454 145 S HA 0.575 5.044 4.470 -0.002 0.000 0.306 145 S C 0.356 175.005 174.600 0.081 0.000 1.100 145 S CA -0.135 58.096 58.200 0.051 0.000 1.087 145 S CB 0.581 63.805 63.200 0.039 0.000 1.019 145 S HN 1.068 nan 8.310 nan 0.000 0.480 146 N N 1.111 119.884 118.700 0.122 0.000 2.829 146 N HA -0.142 4.597 4.740 -0.002 0.000 0.250 146 N C -0.094 175.627 175.510 0.352 0.000 1.090 146 N CA 0.929 54.109 53.050 0.217 0.000 0.781 146 N CB -1.748 36.793 38.487 0.091 0.000 1.124 146 N HN 0.844 nan 8.380 nan 0.000 0.559 147 A N 0.194 123.164 122.820 0.251 0.000 2.520 147 A HA 0.244 4.563 4.320 -0.002 0.000 0.235 147 A C 0.396 178.121 177.584 0.236 0.000 1.065 147 A CA 0.421 52.605 52.037 0.245 0.000 0.764 147 A CB 0.086 19.216 19.000 0.218 0.000 1.002 147 A HN 0.482 nan 8.150 nan 0.000 0.502 148 H N 0.222 119.291 119.070 -0.002 0.000 2.459 148 H HA 0.604 5.160 4.556 -0.001 0.000 0.332 148 H C 0.141 175.241 175.328 -0.380 0.000 1.094 148 H CA 0.410 56.258 56.048 -0.335 0.000 1.224 148 H CB 1.269 30.866 29.762 -0.275 0.000 1.449 148 H HN 0.816 nan 8.280 nan 0.000 0.484 149 G N 2.283 110.223 108.800 -1.435 0.000 2.620 149 G HA2 0.502 4.462 3.960 -0.002 0.000 0.301 149 G HA3 0.502 4.462 3.960 -0.002 0.000 0.301 149 G C -1.398 172.109 174.900 -2.322 0.000 1.347 149 G CA -0.611 43.608 45.100 -1.469 0.000 0.971 149 G HN 0.729 nan 8.290 nan 0.000 0.488 150 T N -0.937 112.676 114.554 -1.569 0.000 2.957 150 T HA 0.599 4.948 4.350 -0.002 0.000 0.336 150 T C -1.855 172.586 174.700 -0.431 0.000 1.462 150 T CA -0.357 61.077 62.100 -1.109 0.000 1.073 150 T CB 1.855 70.338 68.868 -0.641 0.000 1.319 150 T HN 1.218 nan 8.240 nan 0.000 0.485 151 V N 2.800 122.641 119.914 -0.121 0.000 3.087 151 V HA 0.881 5.000 4.120 -0.002 0.000 0.306 151 V C -0.566 175.567 176.094 0.065 0.000 1.187 151 V CA -0.116 62.227 62.300 0.071 0.000 0.999 151 V CB 2.515 34.485 31.823 0.245 0.000 1.049 151 V HN 1.094 nan 8.190 nan 0.000 0.431 152 T N 2.464 117.048 114.554 0.049 0.000 2.887 152 T HA 0.668 5.017 4.350 -0.002 0.000 0.292 152 T C 0.518 175.244 174.700 0.043 0.000 1.087 152 T CA 0.680 62.804 62.100 0.042 0.000 1.009 152 T CB 1.373 70.255 68.868 0.023 0.000 1.203 152 T HN 2.346 nan 8.240 nan 0.000 0.518 153 G N 1.055 109.878 108.800 0.038 0.000 2.143 153 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.248 153 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.248 153 G C 0.361 175.284 174.900 0.038 0.000 0.991 153 G CA 0.209 45.330 45.100 0.034 0.000 0.689 153 G HN 1.284 nan 8.290 nan 0.000 0.522 154 A N 0.239 123.088 122.820 0.048 0.000 2.770 154 A HA 0.624 4.943 4.320 -0.002 0.000 0.292 154 A C 1.280 178.888 177.584 0.039 0.000 1.604 154 A CA 1.232 53.300 52.037 0.051 0.000 1.271 154 A CB -0.341 18.700 19.000 0.068 0.000 1.075 154 A HN 1.999 nan 8.150 nan 0.000 0.573 155 A N 2.899 125.737 122.820 0.031 0.000 3.077 155 A HA 0.519 4.838 4.320 -0.002 0.000 0.255 155 A C 1.138 178.735 177.584 0.021 0.000 1.728 155 A CA 0.391 52.443 52.037 0.024 0.000 1.383 155 A CB -1.286 17.726 19.000 0.020 0.000 1.097 155 A HN 2.499 nan 8.150 nan 0.000 0.634 156 G N -0.064 108.751 108.800 0.025 0.000 3.292 156 G HA2 0.463 4.422 3.960 -0.002 0.000 0.636 156 G HA3 0.463 4.422 3.960 -0.002 0.000 0.636 156 G C 0.786 175.696 174.900 0.017 0.000 1.069 156 G CA -0.080 45.033 45.100 0.021 0.000 0.890 156 G HN 2.661 nan 8.290 nan 0.000 0.427 157 G N -1.234 107.577 108.800 0.019 0.000 2.825 157 G HA2 0.348 4.308 3.960 -0.002 0.000 0.684 157 G HA3 0.348 4.308 3.960 -0.002 0.000 0.684 157 G C -0.242 174.657 174.900 -0.001 0.000 1.528 157 G CA 0.048 45.152 45.100 0.007 0.000 0.963 157 G HN 2.065 nan 8.290 nan 0.000 0.577 158 V N 2.118 122.016 119.914 -0.026 0.000 2.737 158 V HA 0.496 4.615 4.120 -0.002 0.000 0.298 158 V C -0.615 175.416 176.094 -0.104 0.000 1.163 158 V CA -0.874 61.393 62.300 -0.055 0.000 0.925 158 V CB 1.674 33.469 31.823 -0.047 0.000 1.037 158 V HN 0.864 nan 8.190 nan 0.000 0.433 159 L N 5.617 126.786 121.223 -0.090 0.000 2.317 159 L HA 0.688 5.027 4.340 -0.002 0.000 0.281 159 L C -0.640 176.160 176.870 -0.117 0.000 1.024 159 L CA -0.455 54.333 54.840 -0.086 0.000 0.810 159 L CB 1.537 43.571 42.059 -0.041 0.000 1.240 159 L HN 0.380 nan 8.230 nan 0.000 0.427 160 L N 3.740 124.882 121.223 -0.134 0.000 2.376 160 L HA 0.482 4.821 4.340 -0.002 0.000 0.275 160 L C -0.078 176.783 176.870 -0.014 0.000 0.987 160 L CA -0.318 54.417 54.840 -0.175 0.000 0.828 160 L CB 1.486 43.220 42.059 -0.542 0.000 1.249 160 L HN 0.506 nan 8.230 nan 0.000 0.409 161 R N 5.811 126.367 120.500 0.094 0.000 2.233 161 R HA 0.469 4.808 4.340 -0.002 0.000 0.334 161 R C -2.481 173.983 176.300 0.274 0.000 1.037 161 R CA -1.453 54.763 56.100 0.192 0.000 0.920 161 R CB 1.162 31.583 30.300 0.203 0.000 1.137 161 R HN 0.301 nan 8.270 nan 0.000 0.492 162 P HA 0.206 nan 4.420 nan 0.000 0.284 162 P C -1.256 176.127 177.300 0.138 0.000 1.253 162 P CA -0.210 62.932 63.100 0.070 0.000 0.800 162 P CB 0.743 32.404 31.700 -0.064 0.000 0.961 163 F N -0.112 119.815 119.950 -0.038 0.000 2.613 163 F HA 0.875 5.401 4.527 -0.001 0.000 0.314 163 F C -1.598 174.095 175.800 -0.177 0.000 1.075 163 F CA -1.526 56.313 58.000 -0.268 0.000 0.945 163 F CB 1.327 39.972 39.000 -0.591 0.000 1.310 163 F HN 0.425 nan 8.300 nan 0.000 0.467 164 A N 2.563 125.416 122.820 0.055 0.000 2.371 164 A HA 0.862 5.181 4.320 -0.002 0.000 0.311 164 A C -1.271 176.405 177.584 0.153 0.000 1.068 164 A CA -0.979 51.110 52.037 0.086 0.000 0.744 164 A CB 1.746 20.796 19.000 0.085 0.000 1.239 164 A HN 0.977 nan 8.150 nan 0.000 0.435 165 R N 1.480 122.088 120.500 0.181 0.000 2.575 165 R HA 0.640 4.979 4.340 -0.002 0.000 0.293 165 R C -2.060 174.312 176.300 0.121 0.000 0.983 165 R CA -0.583 55.595 56.100 0.131 0.000 0.887 165 R CB 1.444 31.820 30.300 0.126 0.000 1.184 165 R HN 0.613 nan 8.270 nan 0.000 0.445 166 L N 6.436 127.715 121.223 0.094 0.000 2.319 166 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 166 L C -1.421 175.498 176.870 0.082 0.000 1.005 166 L CA -0.389 54.505 54.840 0.089 0.000 0.828 166 L CB 1.449 43.559 42.059 0.084 0.000 1.227 166 L HN 0.659 nan 8.230 nan 0.000 0.415 167 I N 4.926 125.540 120.570 0.074 0.000 2.389 167 I HA 0.602 4.771 4.170 -0.002 0.000 0.288 167 I C 0.122 176.255 176.117 0.028 0.000 0.999 167 I CA -0.603 60.726 61.300 0.047 0.000 1.129 167 I CB 1.865 39.877 38.000 0.020 0.000 1.288 167 I HN 0.743 nan 8.210 nan 0.000 0.444 168 A N 3.835 126.673 122.820 0.031 0.000 2.331 168 A HA 0.370 4.689 4.320 -0.002 0.000 0.283 168 A C 1.242 178.758 177.584 -0.114 0.000 1.142 168 A CA -0.148 51.856 52.037 -0.056 0.000 0.812 168 A CB 0.685 19.729 19.000 0.073 0.000 1.074 168 A HN 0.890 nan 8.150 nan 0.000 0.497 169 S N 1.474 117.046 115.700 -0.213 0.000 2.440 169 S HA -0.204 4.265 4.470 -0.002 0.000 0.240 169 S C 1.382 175.925 174.600 -0.096 0.000 1.014 169 S CA 2.039 60.147 58.200 -0.153 0.000 0.980 169 S CB -1.038 62.044 63.200 -0.198 0.000 0.775 169 S HN 1.211 nan 8.310 nan 0.000 0.499 170 T N -2.968 111.536 114.554 -0.083 0.000 3.148 170 T HA 0.511 4.860 4.350 -0.002 0.000 0.253 170 T C 1.622 176.310 174.700 -0.019 0.000 1.134 170 T CA 0.692 62.769 62.100 -0.038 0.000 1.051 170 T CB -0.190 68.669 68.868 -0.015 0.000 0.959 170 T HN 1.098 nan 8.240 nan 0.000 0.525 171 G N 1.225 110.012 108.800 -0.021 0.000 2.313 171 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.215 171 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.215 171 G C -0.356 174.546 174.900 0.005 0.000 1.023 171 G CA -0.244 44.851 45.100 -0.009 0.000 0.626 171 G HN 0.618 nan 8.290 nan 0.000 0.503 172 D N 1.191 121.602 120.400 0.020 0.000 2.362 172 D HA 0.533 5.172 4.640 -0.002 0.000 0.242 172 D C 0.593 176.919 176.300 0.044 0.000 1.132 172 D CA 1.029 55.051 54.000 0.036 0.000 0.907 172 D CB 1.402 42.235 40.800 0.056 0.000 1.195 172 D HN 0.767 nan 8.370 nan 0.000 0.429 173 S N -0.144 115.581 115.700 0.041 0.000 2.541 173 S HA 0.650 5.120 4.470 -0.002 0.000 0.271 173 S C -1.269 173.358 174.600 0.045 0.000 1.133 173 S CA -0.957 57.268 58.200 0.043 0.000 0.876 173 S CB 1.706 64.920 63.200 0.023 0.000 1.105 173 S HN 0.373 nan 8.310 nan 0.000 0.470 174 V N 1.405 121.350 119.914 0.051 0.000 2.789 174 V HA 0.892 5.011 4.120 -0.002 0.000 0.311 174 V C -0.924 175.196 176.094 0.042 0.000 1.073 174 V CA 0.164 62.495 62.300 0.052 0.000 0.921 174 V CB 2.177 34.035 31.823 0.059 0.000 1.009 174 V HN 1.293 nan 8.190 nan 0.000 0.426 175 T N 3.399 117.974 114.554 0.034 0.000 2.991 175 T HA 0.474 4.823 4.350 -0.002 0.000 0.303 175 T C -0.753 173.910 174.700 -0.061 0.000 1.015 175 T CA -0.024 62.050 62.100 -0.043 0.000 1.007 175 T CB 1.292 70.069 68.868 -0.153 0.000 1.034 175 T HN 1.034 nan 8.240 nan 0.000 0.446 176 T N 4.333 118.842 114.554 -0.075 0.000 2.837 176 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 176 T C -1.263 173.371 174.700 -0.110 0.000 0.984 176 T CA -0.245 61.853 62.100 -0.004 0.000 1.049 176 T CB 0.196 69.098 68.868 0.056 0.000 0.947 176 T HN 0.546 nan 8.240 nan 0.000 0.472 177 Y N 1.898 122.269 120.300 0.118 0.000 2.429 177 Y HA 0.623 5.173 4.550 -0.001 0.000 0.342 177 Y C 0.957 176.921 175.900 0.106 0.000 1.004 177 Y CA -0.677 57.503 58.100 0.133 0.000 1.075 177 Y CB 2.074 40.599 38.460 0.108 0.000 1.214 177 Y HN 0.899 nan 8.280 nan 0.000 0.455 178 G N 0.884 109.847 108.800 0.272 0.000 2.531 178 G HA2 0.436 4.395 3.960 -0.002 0.000 0.313 178 G HA3 0.436 4.395 3.960 -0.002 0.000 0.313 178 G C -1.017 173.998 174.900 0.193 0.000 1.238 178 G CA -0.878 44.347 45.100 0.208 0.000 0.994 178 G HN 0.623 nan 8.290 nan 0.000 0.493 179 E N 1.236 121.517 120.200 0.136 0.000 2.313 179 E HA 0.206 4.555 4.350 -0.002 0.000 0.276 179 E C -2.014 174.649 176.600 0.105 0.000 1.031 179 E CA -1.352 55.090 56.400 0.070 0.000 0.857 179 E CB 1.138 30.828 29.700 -0.017 0.000 1.040 179 E HN 0.253 nan 8.360 nan 0.000 0.408 180 P HA -0.026 nan 4.420 nan 0.000 0.269 180 P C -1.074 176.278 177.300 0.086 0.000 1.209 180 P CA -0.028 63.144 63.100 0.119 0.000 0.776 180 P CB 0.447 32.172 31.700 0.042 0.000 0.876 181 W N 1.302 122.516 121.300 -0.144 0.000 2.417 181 W HA 0.313 4.972 4.660 -0.002 0.000 0.317 181 W C 0.662 177.067 176.519 -0.190 0.000 1.121 181 W CA -0.071 57.174 57.345 -0.166 0.000 1.208 181 W CB 0.159 29.482 29.460 -0.229 0.000 1.253 181 W HN 0.279 nan 8.180 nan 0.000 0.533 182 N N 2.861 121.565 118.700 0.006 0.000 2.426 182 N HA 0.139 4.878 4.740 -0.002 0.000 0.257 182 N C 0.499 175.985 175.510 -0.039 0.000 1.002 182 N CA -0.136 52.892 53.050 -0.037 0.000 0.942 182 N CB 0.715 39.175 38.487 -0.044 0.000 1.112 182 N HN 0.250 nan 8.380 nan 0.000 0.499 183 M N 1.360 120.907 119.600 -0.088 0.000 2.740 183 M HA 0.102 4.581 4.480 -0.002 0.000 0.230 183 M C -0.056 176.237 176.300 -0.011 0.000 1.100 183 M CA 0.359 55.610 55.300 -0.081 0.000 1.047 183 M CB -2.028 30.468 32.600 -0.174 0.000 1.652 183 M HN 0.573 nan 8.290 nan 0.000 0.528 184 N N 0.000 118.697 118.700 -0.005 0.000 1.763 184 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 184 N CA 0.000 53.060 53.050 0.016 0.000 0.885 184 N CB 0.000 38.502 38.487 0.026 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667