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_F 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.817 174.900 -0.138 0.000 0.946 1 G CA 0.000 45.214 45.100 0.189 0.000 0.502 2 L N 2.533 123.320 121.223 -0.725 0.000 2.565 2 L HA 0.347 4.688 4.340 0.002 0.000 0.275 2 L C 0.780 177.381 176.870 -0.448 0.000 1.137 2 L CA 0.318 54.515 54.840 -1.072 0.000 0.915 2 L CB 0.135 41.568 42.059 -1.043 0.000 1.232 2 L HN 0.467 nan 8.230 nan 0.000 0.473 3 D N 2.932 123.144 120.400 -0.313 0.000 2.110 3 D HA -0.003 4.638 4.640 0.002 0.000 0.202 3 D C 0.020 176.262 176.300 -0.098 0.000 0.975 3 D CA 1.281 55.221 54.000 -0.101 0.000 0.839 3 D CB 0.139 40.958 40.800 0.031 0.000 0.996 3 D HN 0.786 nan 8.370 nan 0.000 0.464 4 N N -0.455 118.175 118.700 -0.118 0.000 3.106 4 N HA 0.359 5.101 4.740 0.002 0.000 0.253 4 N C -1.571 173.897 175.510 -0.069 0.000 1.506 4 N CA -0.839 52.172 53.050 -0.065 0.000 0.876 4 N CB 1.786 40.281 38.487 0.014 0.000 1.452 4 N HN 0.001 nan 8.380 nan 0.000 0.542 5 E N -0.542 119.644 120.200 -0.023 0.000 2.388 5 E HA 0.535 4.886 4.350 0.002 0.000 0.281 5 E C -1.868 174.743 176.600 0.019 0.000 1.046 5 E CA -1.035 55.365 56.400 -0.001 0.000 0.825 5 E CB 1.523 31.213 29.700 -0.017 0.000 1.243 5 E HN 0.521 nan 8.360 nan 0.000 0.438 6 L N 0.673 121.915 121.223 0.032 0.000 2.359 6 L HA 0.692 5.033 4.340 0.002 0.000 0.256 6 L C -1.242 175.650 176.870 0.037 0.000 1.026 6 L CA -0.831 54.030 54.840 0.035 0.000 0.828 6 L CB 2.619 44.703 42.059 0.042 0.000 1.406 6 L HN 0.771 nan 8.230 nan 0.000 0.413 7 S N 1.953 117.672 115.700 0.033 0.000 2.536 7 S HA 0.730 5.201 4.470 0.002 0.000 0.287 7 S C -1.354 173.264 174.600 0.030 0.000 1.101 7 S CA -0.434 57.785 58.200 0.031 0.000 0.950 7 S CB 2.230 65.445 63.200 0.025 0.000 1.056 7 S HN 0.419 nan 8.310 nan 0.000 0.481 8 L N 2.978 124.219 121.223 0.030 0.000 2.410 8 L HA 0.704 5.045 4.340 0.002 0.000 0.270 8 L C -1.448 175.440 176.870 0.029 0.000 0.983 8 L CA -0.528 54.330 54.840 0.031 0.000 0.822 8 L CB 1.720 43.800 42.059 0.035 0.000 1.285 8 L HN 0.441 nan 8.230 nan 0.000 0.409 9 V N 4.364 124.295 119.914 0.028 0.000 2.368 9 V HA 0.304 4.425 4.120 0.002 0.000 0.266 9 V C -0.248 175.866 176.094 0.033 0.000 1.045 9 V CA -0.444 61.872 62.300 0.028 0.000 0.899 9 V CB 0.802 32.639 31.823 0.023 0.000 1.006 9 V HN 0.910 nan 8.190 nan 0.000 0.470 10 D N 3.931 124.356 120.400 0.042 0.000 2.387 10 D HA 0.309 4.950 4.640 0.002 0.000 0.251 10 D C 1.388 177.716 176.300 0.047 0.000 1.141 10 D CA -0.049 53.981 54.000 0.051 0.000 0.987 10 D CB 1.442 42.286 40.800 0.074 0.000 1.116 10 D HN 0.400 nan 8.370 nan 0.000 0.491 11 G N -0.987 107.841 108.800 0.046 0.000 2.598 11 G HA2 -0.181 3.780 3.960 0.002 0.000 0.215 11 G HA3 -0.181 3.780 3.960 0.002 0.000 0.215 11 G C 0.889 175.811 174.900 0.036 0.000 1.131 11 G CA 0.185 45.306 45.100 0.036 0.000 0.785 11 G HN 0.543 nan 8.290 nan 0.000 0.539 12 Q N 0.146 119.974 119.800 0.046 0.000 2.201 12 Q HA 0.139 4.481 4.340 0.002 0.000 0.217 12 Q C -0.186 175.841 176.000 0.045 0.000 0.860 12 Q CA -0.248 55.582 55.803 0.045 0.000 0.984 12 Q CB 0.555 29.326 28.738 0.054 0.000 1.095 12 Q HN 0.329 nan 8.270 nan 0.000 0.477 13 D N 0.836 121.260 120.400 0.040 0.000 2.907 13 D HA -0.151 4.490 4.640 0.002 0.000 0.226 13 D C -0.639 175.683 176.300 0.037 0.000 1.141 13 D CA 0.782 54.803 54.000 0.034 0.000 0.779 13 D CB -0.553 40.264 40.800 0.028 0.000 1.095 13 D HN 0.377 nan 8.370 nan 0.000 0.430 14 R N 0.229 120.756 120.500 0.045 0.000 2.265 14 R HA 0.341 4.683 4.340 0.002 0.000 0.319 14 R C 0.209 176.525 176.300 0.027 0.000 1.006 14 R CA -0.330 55.794 56.100 0.041 0.000 0.880 14 R CB 0.909 31.247 30.300 0.063 0.000 1.077 14 R HN -0.160 nan 8.270 nan 0.000 0.454 15 T N 4.997 119.560 114.554 0.015 0.000 3.182 15 T HA 0.142 4.493 4.350 0.002 0.000 0.274 15 T C 0.535 175.235 174.700 -0.001 0.000 0.997 15 T CA -0.142 61.964 62.100 0.010 0.000 1.082 15 T CB -0.280 68.594 68.868 0.009 0.000 1.005 15 T HN 0.235 nan 8.240 nan 0.000 0.688 16 L N 3.355 124.579 121.223 0.002 0.000 2.410 16 L HA 0.243 4.584 4.340 0.002 0.000 0.273 16 L C 0.862 177.742 176.870 0.017 0.000 1.144 16 L CA -0.037 54.798 54.840 -0.008 0.000 0.863 16 L CB 0.400 42.463 42.059 0.006 0.000 1.140 16 L HN 0.475 nan 8.230 nan 0.000 0.463 17 T N 2.657 117.228 114.554 0.028 0.000 2.940 17 T HA 0.594 4.945 4.350 0.002 0.000 0.288 17 T C -0.838 173.924 174.700 0.103 0.000 1.033 17 T CA -0.489 61.645 62.100 0.056 0.000 1.033 17 T CB 2.621 71.518 68.868 0.049 0.000 1.079 17 T HN 0.310 nan 8.240 nan 0.000 0.496 18 V N 1.765 121.743 119.914 0.106 0.000 2.777 18 V HA 0.531 4.653 4.120 0.002 0.000 0.306 18 V C -1.749 174.427 176.094 0.136 0.000 1.112 18 V CA -0.474 61.911 62.300 0.142 0.000 0.917 18 V CB 2.046 33.929 31.823 0.099 0.000 1.018 18 V HN 0.921 nan 8.190 nan 0.000 0.426 19 Q N 3.880 123.805 119.800 0.209 0.000 2.399 19 Q HA 0.598 4.940 4.340 0.002 0.000 0.276 19 Q C -1.376 174.776 176.000 0.255 0.000 1.098 19 Q CA -0.664 55.261 55.803 0.204 0.000 0.827 19 Q CB 2.882 31.854 28.738 0.390 0.000 1.386 19 Q HN 0.758 nan 8.270 nan 0.000 0.443 20 Q N 1.589 121.453 119.800 0.107 0.000 2.337 20 Q HA 0.320 4.661 4.340 0.002 0.000 0.264 20 Q C -1.973 174.087 176.000 0.099 0.000 1.007 20 Q CA -0.382 55.520 55.803 0.166 0.000 0.727 20 Q CB 0.991 29.787 28.738 0.098 0.000 1.256 20 Q HN 0.517 nan 8.270 nan 0.000 0.467 21 W N 2.722 124.073 121.300 0.085 0.000 2.627 21 W HA 0.377 5.038 4.660 0.002 0.000 0.339 21 W C 0.123 176.698 176.519 0.093 0.000 1.058 21 W CA -0.122 57.273 57.345 0.083 0.000 1.223 21 W CB 1.262 30.763 29.460 0.068 0.000 1.389 21 W HN 0.722 nan 8.180 nan 0.000 0.541 22 D N 0.132 120.726 120.400 0.324 0.000 3.059 22 D HA -0.158 4.484 4.640 0.002 0.000 0.220 22 D C -0.021 176.420 176.300 0.236 0.000 1.169 22 D CA 1.206 55.358 54.000 0.254 0.000 0.902 22 D CB -1.740 39.200 40.800 0.234 0.000 1.116 22 D HN 0.317 nan 8.370 nan 0.000 0.417 23 T N 0.610 115.321 114.554 0.262 0.000 2.933 23 T HA 0.195 4.547 4.350 0.002 0.000 0.306 23 T C 0.089 174.987 174.700 0.329 0.000 1.045 23 T CA 0.260 62.509 62.100 0.248 0.000 1.143 23 T CB 0.457 69.478 68.868 0.256 0.000 1.003 23 T HN 0.097 nan 8.240 nan 0.000 0.540 24 F N 3.588 123.494 119.950 -0.072 0.000 2.569 24 F HA 0.495 5.023 4.527 0.002 0.000 0.312 24 F C -1.552 173.974 175.800 -0.457 0.000 1.109 24 F CA -1.813 56.052 58.000 -0.225 0.000 0.919 24 F CB 1.503 40.522 39.000 0.032 0.000 1.211 24 F HN 0.208 nan 8.300 nan 0.000 0.446 25 L N 5.535 125.929 121.223 -1.381 0.000 2.408 25 L HA 0.268 4.610 4.340 0.002 0.000 0.257 25 L C -0.330 176.059 176.870 -0.802 0.000 1.053 25 L CA -0.523 53.733 54.840 -0.973 0.000 0.922 25 L CB 0.347 41.699 42.059 -1.179 0.000 1.261 25 L HN 0.546 nan 8.230 nan 0.000 0.458 26 N N 1.716 120.027 118.700 -0.648 0.000 2.416 26 N HA 0.222 4.963 4.740 0.002 0.000 0.265 26 N C 0.358 175.866 175.510 -0.002 0.000 1.195 26 N CA 0.156 52.966 53.050 -0.400 0.000 0.943 26 N CB 1.185 39.694 38.487 0.036 0.000 1.115 26 N HN 0.632 nan 8.380 nan 0.000 0.481 27 G N 1.953 110.757 108.800 0.007 0.000 2.415 27 G HA2 0.508 4.470 3.960 0.002 0.000 0.269 27 G HA3 0.508 4.470 3.960 0.002 0.000 0.269 27 G C -0.207 174.792 174.900 0.166 0.000 1.209 27 G CA -0.343 44.818 45.100 0.102 0.000 0.835 27 G HN 0.502 nan 8.290 nan 0.000 0.534 28 V N -0.260 119.758 119.914 0.174 0.000 3.160 28 V HA 0.692 4.813 4.120 0.002 0.000 0.310 28 V C -0.467 175.752 176.094 0.209 0.000 1.181 28 V CA -1.665 60.767 62.300 0.221 0.000 1.047 28 V CB 1.558 33.554 31.823 0.287 0.000 1.068 28 V HN 0.603 nan 8.190 nan 0.000 0.441 29 F N 2.783 122.789 119.950 0.093 0.000 2.543 29 F HA 0.502 5.029 4.527 0.001 0.000 0.375 29 F C -1.896 173.939 175.800 0.059 0.000 1.075 29 F CA -1.168 56.873 58.000 0.069 0.000 1.225 29 F CB 0.945 39.984 39.000 0.064 0.000 1.099 29 F HN 0.404 nan 8.300 nan 0.000 0.561 30 P HA -0.037 nan 4.420 nan 0.000 0.267 30 P C 0.336 177.573 177.300 -0.105 0.000 1.205 30 P CA -0.068 62.909 63.100 -0.206 0.000 0.765 30 P CB 0.866 32.388 31.700 -0.295 0.000 0.828 31 L N 3.571 124.782 121.223 -0.021 0.000 2.376 31 L HA -0.089 4.253 4.340 0.002 0.000 0.219 31 L C 1.344 178.216 176.870 0.002 0.000 1.133 31 L CA 1.721 56.576 54.840 0.025 0.000 0.816 31 L CB -0.735 41.342 42.059 0.029 0.000 0.933 31 L HN 0.318 nan 8.230 nan 0.000 0.449 32 D N -1.118 119.261 120.400 -0.035 0.000 2.355 32 D HA -0.137 4.505 4.640 0.002 0.000 0.218 32 D C 0.620 176.897 176.300 -0.038 0.000 1.004 32 D CA 0.030 54.010 54.000 -0.033 0.000 0.880 32 D CB -0.173 40.603 40.800 -0.040 0.000 0.911 32 D HN 0.332 nan 8.370 nan 0.000 0.528 33 R N -0.920 119.539 120.500 -0.069 0.000 3.875 33 R HA -0.222 4.119 4.340 0.002 0.000 0.321 33 R C -0.362 175.876 176.300 -0.104 0.000 1.196 33 R CA 0.721 56.777 56.100 -0.074 0.000 0.868 33 R CB -3.272 27.054 30.300 0.044 0.000 1.333 33 R HN 0.305 nan 8.270 nan 0.000 0.522 34 N N 1.258 119.881 118.700 -0.128 0.000 2.472 34 N HA 0.145 4.886 4.740 0.002 0.000 0.277 34 N C 1.017 176.446 175.510 -0.135 0.000 1.081 34 N CA -0.353 52.639 53.050 -0.096 0.000 0.973 34 N CB 0.773 39.218 38.487 -0.071 0.000 1.105 34 N HN 0.107 nan 8.380 nan 0.000 0.470 35 R N 2.232 122.680 120.500 -0.085 0.000 2.285 35 R HA 0.011 4.353 4.340 0.002 0.000 0.213 35 R C 0.478 176.745 176.300 -0.055 0.000 1.068 35 R CA 0.810 56.867 56.100 -0.072 0.000 1.004 35 R CB 0.083 30.369 30.300 -0.023 0.000 0.873 35 R HN 0.487 nan 8.270 nan 0.000 0.467 36 L N -0.848 120.346 121.223 -0.048 0.000 2.664 36 L HA 0.117 4.459 4.340 0.002 0.000 0.233 36 L C 0.315 177.170 176.870 -0.025 0.000 1.113 36 L CA 0.827 55.651 54.840 -0.027 0.000 0.896 36 L CB 0.730 42.779 42.059 -0.017 0.000 1.163 36 L HN -0.156 nan 8.230 nan 0.000 0.497 37 T N 1.512 116.035 114.554 -0.051 0.000 2.882 37 T HA 0.450 4.801 4.350 0.002 0.000 0.287 37 T C 0.201 174.879 174.700 -0.036 0.000 0.992 37 T CA -0.513 61.558 62.100 -0.047 0.000 1.076 37 T CB 1.225 70.045 68.868 -0.080 0.000 0.961 37 T HN -0.079 nan 8.240 nan 0.000 0.490 38 R N 2.380 122.902 120.500 0.037 0.000 2.494 38 R HA 0.471 4.812 4.340 0.002 0.000 0.305 38 R C -0.408 175.933 176.300 0.068 0.000 0.959 38 R CA -0.616 55.557 56.100 0.121 0.000 0.864 38 R CB 1.874 32.340 30.300 0.276 0.000 1.159 38 R HN 0.695 nan 8.270 nan 0.000 0.446 39 E N 2.917 123.122 120.200 0.009 0.000 2.210 39 E HA 0.457 4.808 4.350 0.002 0.000 0.266 39 E C -1.298 175.227 176.600 -0.125 0.000 0.883 39 E CA -0.705 55.557 56.400 -0.231 0.000 0.761 39 E CB 1.320 30.895 29.700 -0.208 0.000 1.156 39 E HN 0.529 nan 8.360 nan 0.000 0.412 40 W N 3.267 124.276 121.300 -0.486 0.000 3.038 40 W HA 0.696 5.358 4.660 0.003 0.000 0.347 40 W C -1.879 174.217 176.519 -0.705 0.000 1.219 40 W CA -1.046 56.008 57.345 -0.484 0.000 1.142 40 W CB 0.716 29.960 29.460 -0.361 0.000 1.484 40 W HN 0.238 nan 8.180 nan 0.000 0.586 41 F N 1.578 121.621 119.950 0.154 0.000 2.536 41 F HA 0.288 4.816 4.527 0.002 0.000 0.322 41 F C 0.177 176.062 175.800 0.141 0.000 1.144 41 F CA -1.046 57.028 58.000 0.122 0.000 0.924 41 F CB 1.461 40.533 39.000 0.120 0.000 1.181 41 F HN 0.503 nan 8.300 nan 0.000 0.438 42 H N 2.264 121.475 119.070 0.235 0.000 2.646 42 H HA 0.598 5.155 4.556 0.002 0.000 0.325 42 H C -0.777 174.645 175.328 0.156 0.000 1.075 42 H CA -0.173 55.940 56.048 0.109 0.000 1.421 42 H CB 0.933 30.808 29.762 0.187 0.000 1.461 42 H HN 0.680 nan 8.280 nan 0.000 0.525 43 S N 2.138 117.892 115.700 0.090 0.000 2.599 43 S HA 0.753 5.224 4.470 0.002 0.000 0.287 43 S C -0.388 174.128 174.600 -0.140 0.000 1.105 43 S CA -0.164 58.015 58.200 -0.035 0.000 0.899 43 S CB 2.155 65.436 63.200 0.135 0.000 1.100 43 S HN 1.055 nan 8.310 nan 0.000 0.482 44 G N 0.871 109.603 108.800 -0.113 0.000 2.337 44 G HA2 0.465 4.426 3.960 0.002 0.000 0.298 44 G HA3 0.465 4.426 3.960 0.002 0.000 0.298 44 G C -2.397 172.549 174.900 0.077 0.000 1.335 44 G CA -1.040 44.063 45.100 0.005 0.000 0.875 44 G HN 0.649 nan 8.290 nan 0.000 0.579 45 R N -0.683 119.928 120.500 0.185 0.000 2.548 45 R HA 0.730 5.072 4.340 0.002 0.000 0.280 45 R C -0.224 176.258 176.300 0.303 0.000 1.061 45 R CA -0.420 55.813 56.100 0.221 0.000 0.915 45 R CB 2.220 32.594 30.300 0.123 0.000 1.210 45 R HN 1.070 nan 8.270 nan 0.000 0.442 46 A N 2.639 125.657 122.820 0.331 0.000 2.306 46 A HA 0.778 5.099 4.320 0.002 0.000 0.330 46 A C -0.646 177.107 177.584 0.281 0.000 1.146 46 A CA -0.480 51.754 52.037 0.329 0.000 0.827 46 A CB 0.908 20.096 19.000 0.313 0.000 1.178 46 A HN 0.700 nan 8.150 nan 0.000 0.490 47 K N -0.682 119.903 120.400 0.309 0.000 2.548 47 K HA 0.593 4.914 4.320 0.002 0.000 0.282 47 K C -1.796 175.005 176.600 0.334 0.000 1.006 47 K CA -0.557 55.875 56.287 0.241 0.000 0.892 47 K CB 2.311 34.836 32.500 0.041 0.000 1.499 47 K HN 0.833 nan 8.250 nan 0.000 0.433 48 Y N -1.507 118.842 120.300 0.082 0.000 2.638 48 Y HA 0.777 5.328 4.550 0.002 0.000 0.335 48 Y C -1.674 174.222 175.900 -0.006 0.000 1.155 48 Y CA -1.225 56.901 58.100 0.043 0.000 1.046 48 Y CB 1.271 39.744 38.460 0.022 0.000 1.303 48 Y HN 0.431 nan 8.280 nan 0.000 0.460 49 I N 3.072 123.622 120.570 -0.033 0.000 2.586 49 I HA 0.474 4.645 4.170 0.002 0.000 0.288 49 I C -1.469 174.606 176.117 -0.069 0.000 1.147 49 I CA -1.062 60.155 61.300 -0.139 0.000 1.047 49 I CB 2.187 40.148 38.000 -0.065 0.000 1.244 49 I HN 0.675 nan 8.210 nan 0.000 0.429 50 V N 5.936 125.768 119.914 -0.137 0.000 2.513 50 V HA 0.942 5.063 4.120 0.002 0.000 0.299 50 V C -0.307 175.739 176.094 -0.079 0.000 1.035 50 V CA 0.010 62.225 62.300 -0.141 0.000 0.889 50 V CB 1.599 33.231 31.823 -0.318 0.000 0.988 50 V HN 0.868 nan 8.190 nan 0.000 0.440 51 A N 4.408 127.202 122.820 -0.043 0.000 2.485 51 A HA 1.066 5.387 4.320 0.002 0.000 0.292 51 A C 0.187 177.771 177.584 0.001 0.000 1.147 51 A CA -0.097 51.929 52.037 -0.017 0.000 0.750 51 A CB 1.442 20.435 19.000 -0.012 0.000 1.331 51 A HN 2.576 nan 8.150 nan 0.000 0.419 52 G N -0.526 108.280 108.800 0.010 0.000 2.655 52 G HA2 0.107 4.068 3.960 0.002 0.000 0.680 52 G HA3 0.107 4.068 3.960 0.002 0.000 0.680 52 G C -2.956 171.962 174.900 0.029 0.000 1.302 52 G CA -0.416 44.696 45.100 0.019 0.000 0.872 52 G HN 0.985 nan 8.290 nan 0.000 0.540 53 P HA 0.328 nan 4.420 nan 0.000 0.255 53 P C 0.931 178.263 177.300 0.052 0.000 1.173 53 P CA 2.050 65.172 63.100 0.037 0.000 0.780 53 P CB 0.001 31.721 31.700 0.034 0.000 0.758 54 G N 2.999 111.831 108.800 0.054 0.000 2.164 54 G HA2 -0.143 3.819 3.960 0.002 0.000 0.212 54 G HA3 -0.143 3.819 3.960 0.002 0.000 0.212 54 G C 0.932 175.892 174.900 0.100 0.000 1.031 54 G CA 0.117 45.260 45.100 0.070 0.000 0.730 54 G HN 0.678 nan 8.290 nan 0.000 0.501 55 A N 0.238 123.107 122.820 0.082 0.000 1.898 55 A HA 0.067 4.388 4.320 0.002 0.000 0.216 55 A C 1.906 179.561 177.584 0.118 0.000 1.181 55 A CA 2.038 54.129 52.037 0.088 0.000 0.620 55 A CB -0.230 18.791 19.000 0.035 0.000 0.819 55 A HN 0.454 nan 8.150 nan 0.000 0.442 56 D N -0.364 120.089 120.400 0.088 0.000 2.371 56 D HA -0.029 4.612 4.640 0.002 0.000 0.221 56 D C 0.216 176.582 176.300 0.109 0.000 0.986 56 D CA 0.741 54.793 54.000 0.087 0.000 0.899 56 D CB -0.005 40.827 40.800 0.052 0.000 0.902 56 D HN 0.496 nan 8.370 nan 0.000 0.530 57 E N 0.012 120.287 120.200 0.125 0.000 2.499 57 E HA 0.127 4.479 4.350 0.002 0.000 0.207 57 E C -0.481 176.206 176.600 0.145 0.000 1.034 57 E CA -0.423 56.043 56.400 0.109 0.000 1.098 57 E CB -0.111 29.631 29.700 0.072 0.000 1.148 57 E HN 0.104 nan 8.360 nan 0.000 0.447 58 F N 1.948 121.931 119.950 0.056 0.000 2.410 58 F HA 0.281 4.810 4.527 0.002 0.000 0.348 58 F C 0.028 175.860 175.800 0.054 0.000 1.106 58 F CA -0.441 57.597 58.000 0.064 0.000 1.163 58 F CB 0.728 39.791 39.000 0.105 0.000 1.129 58 F HN -0.156 nan 8.300 nan 0.000 0.516 59 E N 4.747 124.450 120.200 -0.828 0.000 2.199 59 E HA 0.602 4.953 4.350 0.002 0.000 0.265 59 E C -0.220 175.684 176.600 -1.161 0.000 0.882 59 E CA -0.637 55.318 56.400 -0.742 0.000 0.759 59 E CB 1.626 31.122 29.700 -0.339 0.000 1.148 59 E HN 0.911 nan 8.360 nan 0.000 0.412 60 G N 1.155 109.487 108.800 -0.780 0.000 2.578 60 G HA2 0.556 4.517 3.960 0.002 0.000 0.302 60 G HA3 0.556 4.517 3.960 0.002 0.000 0.302 60 G C -1.123 173.703 174.900 -0.124 0.000 1.243 60 G CA -0.393 44.461 45.100 -0.410 0.000 0.843 60 G HN 0.312 nan 8.290 nan 0.000 0.486 61 T N -0.086 114.448 114.554 -0.034 0.000 2.916 61 T HA 0.596 4.948 4.350 0.002 0.000 0.305 61 T C -1.476 173.218 174.700 -0.009 0.000 1.119 61 T CA -0.343 61.752 62.100 -0.008 0.000 1.008 61 T CB 2.073 70.947 68.868 0.010 0.000 1.129 61 T HN 0.640 nan 8.240 nan 0.000 0.480 62 L N 1.910 123.157 121.223 0.041 0.000 2.342 62 L HA 0.751 5.093 4.340 0.002 0.000 0.271 62 L C -0.635 176.321 176.870 0.143 0.000 1.008 62 L CA -0.153 54.740 54.840 0.089 0.000 0.818 62 L CB 1.508 43.671 42.059 0.174 0.000 1.296 62 L HN 0.714 nan 8.230 nan 0.000 0.427 63 E N 3.329 123.543 120.200 0.023 0.000 2.393 63 E HA 0.668 5.020 4.350 0.002 0.000 0.273 63 E C -1.886 174.425 176.600 -0.482 0.000 0.918 63 E CA -0.888 55.394 56.400 -0.197 0.000 0.773 63 E CB 2.957 32.653 29.700 -0.008 0.000 1.275 63 E HN 0.477 nan 8.360 nan 0.000 0.451 64 L N 0.599 121.271 121.223 -0.918 0.000 2.493 64 L HA 0.763 5.104 4.340 0.002 0.000 0.265 64 L C -0.642 175.756 176.870 -0.787 0.000 0.954 64 L CA 0.096 54.419 54.840 -0.862 0.000 0.844 64 L CB 1.943 43.455 42.059 -0.911 0.000 1.302 64 L HN 0.719 nan 8.230 nan 0.000 0.405 65 G N 2.062 110.250 108.800 -1.020 0.000 2.393 65 G HA2 0.425 4.387 3.960 0.002 0.000 0.264 65 G HA3 0.425 4.387 3.960 0.002 0.000 0.264 65 G C -2.112 172.343 174.900 -0.742 0.000 1.221 65 G CA 0.123 44.747 45.100 -0.794 0.000 0.912 65 G HN 0.836 nan 8.290 nan 0.000 0.483 66 Y N -1.656 118.446 120.300 -0.330 0.000 2.597 66 Y HA 0.823 5.374 4.550 0.002 0.000 0.340 66 Y C -0.482 175.577 175.900 0.265 0.000 1.097 66 Y CA -1.397 56.713 58.100 0.016 0.000 1.037 66 Y CB 1.179 39.514 38.460 -0.208 0.000 1.305 66 Y HN 0.515 nan 8.280 nan 0.000 0.463 67 Q N 1.754 121.786 119.800 0.387 0.000 2.293 67 Q HA 0.549 4.890 4.340 0.002 0.000 0.251 67 Q C -1.026 175.110 176.000 0.226 0.000 0.930 67 Q CA -0.277 55.651 55.803 0.208 0.000 0.893 67 Q CB 1.490 30.303 28.738 0.125 0.000 1.215 67 Q HN 0.629 nan 8.270 nan 0.000 0.425 68 I N 1.786 122.461 120.570 0.175 0.000 2.321 68 I HA 0.505 4.676 4.170 0.002 0.000 0.291 68 I C 0.542 176.695 176.117 0.060 0.000 0.998 68 I CA -0.467 60.916 61.300 0.139 0.000 1.227 68 I CB 1.382 39.514 38.000 0.220 0.000 1.368 68 I HN 0.591 nan 8.210 nan 0.000 0.466 123 P HA 0.302 nan 4.420 nan 0.000 0.242 123 P C 0.831 178.141 177.300 0.017 0.000 1.198 123 P CA 2.015 65.127 63.100 0.021 0.000 0.756 123 P CB -0.041 31.679 31.700 0.033 0.000 0.911 124 G N -0.353 108.455 108.800 0.013 0.000 2.334 124 G HA2 0.110 4.071 3.960 0.002 0.000 0.315 124 G HA3 0.110 4.071 3.960 0.002 0.000 0.315 124 G C -1.758 173.149 174.900 0.012 0.000 1.284 124 G CA -0.912 44.194 45.100 0.010 0.000 0.985 124 G HN 0.048 nan 8.290 nan 0.000 0.504 125 I N 0.345 120.920 120.570 0.008 0.000 2.418 125 I HA 0.567 4.739 4.170 0.002 0.000 0.287 125 I C -0.636 175.489 176.117 0.014 0.000 1.008 125 I CA -0.642 60.664 61.300 0.010 0.000 1.104 125 I CB 1.914 39.910 38.000 -0.006 0.000 1.264 125 I HN 0.467 nan 8.210 nan 0.000 0.438 126 Q N 3.950 123.768 119.800 0.030 0.000 2.305 126 Q HA 0.326 4.668 4.340 0.002 0.000 0.271 126 Q C -0.908 175.111 176.000 0.031 0.000 1.046 126 Q CA -0.578 55.241 55.803 0.027 0.000 0.798 126 Q CB 3.028 31.788 28.738 0.037 0.000 1.286 126 Q HN 0.526 nan 8.270 nan 0.000 0.435 127 E N 1.921 122.129 120.200 0.014 0.000 2.167 127 E HA 0.421 4.772 4.350 0.002 0.000 0.284 127 E C -1.157 175.434 176.600 -0.015 0.000 1.016 127 E CA -0.471 55.944 56.400 0.026 0.000 0.817 127 E CB 0.844 30.550 29.700 0.010 0.000 1.080 127 E HN 0.349 nan 8.360 nan 0.000 0.397 128 V N 3.755 123.595 119.914 -0.123 0.000 2.370 128 V HA 0.436 4.557 4.120 0.002 0.000 0.283 128 V C -0.029 175.919 176.094 -0.243 0.000 1.023 128 V CA -0.699 61.448 62.300 -0.255 0.000 0.857 128 V CB 1.280 32.799 31.823 -0.507 0.000 0.985 128 V HN 0.788 nan 8.190 nan 0.000 0.443 129 A N 3.437 126.197 122.820 -0.100 0.000 2.391 129 A HA 0.449 4.771 4.320 0.002 0.000 0.316 129 A C 1.271 178.799 177.584 -0.093 0.000 1.381 129 A CA -0.216 51.764 52.037 -0.096 0.000 0.998 129 A CB 0.165 19.168 19.000 0.005 0.000 1.147 129 A HN 0.853 nan 8.150 nan 0.000 0.545 130 T N 1.906 116.387 114.554 -0.121 0.000 2.720 130 T HA -0.013 4.338 4.350 0.002 0.000 0.268 130 T C 0.423 175.213 174.700 0.148 0.000 1.037 130 T CA 2.186 64.324 62.100 0.063 0.000 1.144 130 T CB -0.553 68.464 68.868 0.249 0.000 0.864 130 T HN 0.832 nan 8.240 nan 0.000 0.444 131 F N -0.855 119.108 119.950 0.021 0.000 2.626 131 F HA 0.762 5.290 4.527 0.002 0.000 0.311 131 F C -0.825 174.986 175.800 0.018 0.000 1.088 131 F CA -1.300 56.711 58.000 0.018 0.000 0.949 131 F CB 1.953 40.962 39.000 0.015 0.000 1.322 131 F HN -0.212 nan 8.300 nan 0.000 0.461 132 S N 2.463 118.379 115.700 0.360 0.000 2.649 132 S HA 0.720 5.191 4.470 0.002 0.000 0.274 132 S C -1.684 173.047 174.600 0.219 0.000 1.176 132 S CA -0.342 57.996 58.200 0.230 0.000 0.988 132 S CB 1.181 64.446 63.200 0.107 0.000 1.071 132 S HN 1.599 nan 8.310 nan 0.000 0.478 133 V N 1.306 121.347 119.914 0.213 0.000 2.891 133 V HA 0.645 4.766 4.120 0.002 0.000 0.304 133 V C -1.050 175.095 176.094 0.085 0.000 1.171 133 V CA -1.096 61.285 62.300 0.134 0.000 0.943 133 V CB 1.816 33.707 31.823 0.113 0.000 1.037 133 V HN 0.654 nan 8.190 nan 0.000 0.427 134 D N 2.549 122.976 120.400 0.046 0.000 2.382 134 D HA 0.575 5.216 4.640 0.002 0.000 0.245 134 D C 0.127 176.448 176.300 0.034 0.000 1.120 134 D CA 0.418 54.430 54.000 0.021 0.000 0.890 134 D CB 1.821 42.624 40.800 0.005 0.000 1.201 134 D HN 1.224 nan 8.370 nan 0.000 0.433 135 V N -1.112 118.819 119.914 0.029 0.000 3.012 135 V HA 0.848 4.969 4.120 0.002 0.000 0.307 135 V C -0.790 175.375 176.094 0.119 0.000 1.166 135 V CA -0.797 61.562 62.300 0.098 0.000 0.974 135 V CB 1.976 33.881 31.823 0.138 0.000 1.040 135 V HN 0.615 nan 8.190 nan 0.000 0.428 136 S N 1.557 117.373 115.700 0.192 0.000 2.564 136 S HA 1.026 5.497 4.470 0.002 0.000 0.274 136 S C 0.107 174.864 174.600 0.262 0.000 1.124 136 S CA -0.096 58.220 58.200 0.193 0.000 0.869 136 S CB 1.182 64.429 63.200 0.078 0.000 1.105 136 S HN 3.001 nan 8.310 nan 0.000 0.472 137 G N 0.299 109.266 108.800 0.277 0.000 2.707 137 G HA2 0.372 4.333 3.960 0.002 0.000 0.686 137 G HA3 0.372 4.333 3.960 0.002 0.000 0.686 137 G C 0.538 175.590 174.900 0.253 0.000 1.315 137 G CA -0.288 44.942 45.100 0.217 0.000 0.832 137 G HN 1.877 nan 8.290 nan 0.000 0.573 138 A N -0.207 122.674 122.820 0.101 0.000 2.169 138 A HA 0.513 4.834 4.320 0.002 0.000 0.212 138 A C 0.948 178.425 177.584 -0.180 0.000 1.153 138 A CA 2.124 54.164 52.037 0.004 0.000 0.756 138 A CB -0.042 18.954 19.000 -0.007 0.000 0.813 138 A HN 0.755 nan 8.150 nan 0.000 0.471 139 E N -2.637 117.414 120.200 -0.249 0.000 2.390 139 E HA 0.566 4.917 4.350 0.002 0.000 0.277 139 E C -0.296 176.010 176.600 -0.489 0.000 0.939 139 E CA -0.286 55.785 56.400 -0.548 0.000 0.769 139 E CB 2.203 31.713 29.700 -0.316 0.000 1.251 139 E HN 0.315 nan 8.360 nan 0.000 0.450 140 G N -0.342 108.042 108.800 -0.693 0.000 2.489 140 G HA2 0.729 4.690 3.960 0.002 0.000 0.305 140 G HA3 0.729 4.690 3.960 0.002 0.000 0.305 140 G C -1.069 173.808 174.900 -0.038 0.000 1.311 140 G CA -0.136 44.884 45.100 -0.134 0.000 0.813 140 G HN 0.751 nan 8.290 nan 0.000 0.480 141 G N -2.179 106.682 108.800 0.102 0.000 2.376 141 G HA2 0.639 4.600 3.960 0.002 0.000 0.302 141 G HA3 0.639 4.600 3.960 0.002 0.000 0.302 141 G C -1.648 173.256 174.900 0.008 0.000 1.586 141 G CA 0.609 45.766 45.100 0.095 0.000 0.907 141 G HN 2.005 nan 8.290 nan 0.000 0.655 142 V N -0.213 119.707 119.914 0.010 0.000 3.049 142 V HA 1.011 5.132 4.120 0.002 0.000 0.309 142 V C -0.469 175.540 176.094 -0.142 0.000 1.148 142 V CA 0.223 62.399 62.300 -0.206 0.000 0.990 142 V CB 1.789 33.287 31.823 -0.541 0.000 1.039 142 V HN 2.622 nan 8.190 nan 0.000 0.430 143 A N 3.488 126.193 122.820 -0.193 0.000 2.469 143 A HA 0.969 5.290 4.320 0.002 0.000 0.299 143 A C -1.233 176.329 177.584 -0.037 0.000 1.098 143 A CA -0.354 51.661 52.037 -0.037 0.000 0.737 143 A CB 2.103 21.076 19.000 -0.046 0.000 1.312 143 A HN 2.033 nan 8.150 nan 0.000 0.414 144 V N 0.702 120.634 119.914 0.030 0.000 2.668 144 V HA 0.723 4.845 4.120 0.002 0.000 0.304 144 V C -0.794 175.302 176.094 0.003 0.000 1.071 144 V CA -0.048 62.267 62.300 0.026 0.000 0.894 144 V CB 2.053 33.926 31.823 0.084 0.000 1.008 144 V HN 1.213 nan 8.190 nan 0.000 0.425 145 S N 5.743 121.456 115.700 0.022 0.000 2.552 145 S HA 0.551 5.022 4.470 0.002 0.000 0.314 145 S C 0.018 174.654 174.600 0.059 0.000 1.099 145 S CA -0.398 57.823 58.200 0.035 0.000 1.070 145 S CB 0.486 63.694 63.200 0.014 0.000 0.998 145 S HN 1.001 nan 8.310 nan 0.000 0.474 146 N N 1.666 120.425 118.700 0.100 0.000 2.727 146 N HA -0.154 4.587 4.740 0.002 0.000 0.251 146 N C -0.116 175.555 175.510 0.269 0.000 1.040 146 N CA 0.948 54.088 53.050 0.150 0.000 0.712 146 N CB -1.454 37.007 38.487 -0.042 0.000 0.912 146 N HN 0.808 nan 8.380 nan 0.000 0.545 147 A N 0.255 123.242 122.820 0.278 0.000 2.425 147 A HA 0.336 4.657 4.320 0.002 0.000 0.242 147 A C 0.381 178.190 177.584 0.376 0.000 1.077 147 A CA 0.037 52.253 52.037 0.299 0.000 0.781 147 A CB 0.295 19.469 19.000 0.290 0.000 1.020 147 A HN 0.551 nan 8.150 nan 0.000 0.494 148 H N -0.236 118.926 119.070 0.153 0.000 2.469 148 H HA 0.619 5.176 4.556 0.002 0.000 0.342 148 H C 0.091 175.260 175.328 -0.266 0.000 1.115 148 H CA 0.332 56.337 56.048 -0.072 0.000 1.204 148 H CB 1.379 31.110 29.762 -0.052 0.000 1.492 148 H HN 0.829 nan 8.280 nan 0.000 0.499 149 G N 1.884 109.848 108.800 -1.393 0.000 2.619 149 G HA2 0.514 4.475 3.960 0.002 0.000 0.296 149 G HA3 0.514 4.475 3.960 0.002 0.000 0.296 149 G C -1.398 172.190 174.900 -2.186 0.000 1.334 149 G CA -0.687 43.418 45.100 -1.659 0.000 0.934 149 G HN 0.714 nan 8.290 nan 0.000 0.476 150 T N -0.942 112.614 114.554 -1.663 0.000 3.225 150 T HA 0.530 4.881 4.350 0.002 0.000 0.356 150 T C -1.779 172.577 174.700 -0.573 0.000 1.460 150 T CA -0.278 61.228 62.100 -0.990 0.000 1.126 150 T CB 1.604 70.168 68.868 -0.506 0.000 1.321 150 T HN 1.203 nan 8.240 nan 0.000 0.478 151 V N 3.175 122.961 119.914 -0.213 0.000 3.159 151 V HA 0.961 5.082 4.120 0.002 0.000 0.308 151 V C -0.538 175.571 176.094 0.026 0.000 1.190 151 V CA 0.072 62.383 62.300 0.018 0.000 1.037 151 V CB 2.498 34.458 31.823 0.229 0.000 1.060 151 V HN 1.100 nan 8.190 nan 0.000 0.437 152 T N 1.585 116.151 114.554 0.020 0.000 2.778 152 T HA 0.649 5.000 4.350 0.002 0.000 0.293 152 T C 0.483 175.191 174.700 0.014 0.000 1.144 152 T CA 0.601 62.706 62.100 0.008 0.000 1.010 152 T CB 1.245 70.105 68.868 -0.015 0.000 1.325 152 T HN 2.453 nan 8.240 nan 0.000 0.515 153 G N 0.594 109.397 108.800 0.005 0.000 2.143 153 G HA2 0.023 3.984 3.960 0.002 0.000 0.249 153 G HA3 0.023 3.984 3.960 0.002 0.000 0.249 153 G C 0.279 175.185 174.900 0.010 0.000 0.981 153 G CA 0.244 45.348 45.100 0.007 0.000 0.665 153 G HN 1.297 nan 8.290 nan 0.000 0.528 154 A N 0.283 123.110 122.820 0.012 0.000 2.350 154 A HA 0.752 5.073 4.320 0.002 0.000 0.293 154 A C 1.188 178.776 177.584 0.006 0.000 1.231 154 A CA 1.035 53.081 52.037 0.015 0.000 0.883 154 A CB 0.475 19.489 19.000 0.025 0.000 1.133 154 A HN 1.906 nan 8.150 nan 0.000 0.533 155 A N 3.240 126.063 122.820 0.005 0.000 2.478 155 A HA 0.495 4.816 4.320 0.002 0.000 0.239 155 A C 1.222 178.806 177.584 0.000 0.000 1.480 155 A CA 0.585 52.623 52.037 0.002 0.000 1.308 155 A CB -1.465 17.536 19.000 0.001 0.000 0.899 155 A HN 2.662 nan 8.150 nan 0.000 0.600 156 G N -1.077 107.724 108.800 0.001 0.000 2.977 156 G HA2 0.451 4.412 3.960 0.002 0.000 0.686 156 G HA3 0.451 4.412 3.960 0.002 0.000 0.686 156 G C 0.716 175.614 174.900 -0.004 0.000 1.088 156 G CA -0.098 45.002 45.100 0.000 0.000 0.845 156 G HN 2.609 nan 8.290 nan 0.000 0.565 157 G N -0.961 107.835 108.800 -0.007 0.000 3.137 157 G HA2 0.332 4.294 3.960 0.002 0.000 0.686 157 G HA3 0.332 4.294 3.960 0.002 0.000 0.686 157 G C -0.375 174.510 174.900 -0.024 0.000 0.988 157 G CA 0.112 45.202 45.100 -0.017 0.000 0.789 157 G HN 1.980 nan 8.290 nan 0.000 0.544 158 V N 4.124 124.009 119.914 -0.048 0.000 2.525 158 V HA 0.581 4.702 4.120 0.002 0.000 0.299 158 V C 0.090 176.107 176.094 -0.129 0.000 1.034 158 V CA -0.929 61.321 62.300 -0.083 0.000 0.863 158 V CB 1.563 33.328 31.823 -0.097 0.000 0.999 158 V HN 0.790 nan 8.190 nan 0.000 0.423 159 L N 5.522 126.684 121.223 -0.103 0.000 2.357 159 L HA 0.590 4.932 4.340 0.002 0.000 0.273 159 L C -0.460 176.324 176.870 -0.143 0.000 1.080 159 L CA -0.216 54.565 54.840 -0.100 0.000 0.803 159 L CB 1.378 43.407 42.059 -0.051 0.000 1.174 159 L HN 0.417 nan 8.230 nan 0.000 0.443 160 L N 3.091 124.229 121.223 -0.141 0.000 2.372 160 L HA 0.469 4.810 4.340 0.002 0.000 0.274 160 L C -0.232 176.621 176.870 -0.029 0.000 0.988 160 L CA -0.221 54.503 54.840 -0.194 0.000 0.833 160 L CB 1.397 43.151 42.059 -0.508 0.000 1.236 160 L HN 0.478 nan 8.230 nan 0.000 0.410 161 R N 5.894 126.433 120.500 0.065 0.000 2.280 161 R HA 0.443 4.785 4.340 0.002 0.000 0.326 161 R C -2.420 174.052 176.300 0.286 0.000 1.080 161 R CA -1.548 54.655 56.100 0.172 0.000 1.002 161 R CB 0.828 31.223 30.300 0.158 0.000 1.136 161 R HN 0.300 nan 8.270 nan 0.000 0.509 162 P HA 0.117 nan 4.420 nan 0.000 0.281 162 P C -1.198 176.258 177.300 0.259 0.000 1.252 162 P CA -0.025 63.155 63.100 0.132 0.000 0.778 162 P CB 0.551 32.261 31.700 0.017 0.000 0.895 163 F N 0.548 120.528 119.950 0.050 0.000 2.613 163 F HA 0.869 5.397 4.527 0.002 0.000 0.314 163 F C -1.538 174.194 175.800 -0.112 0.000 1.075 163 F CA -1.617 56.322 58.000 -0.102 0.000 0.945 163 F CB 1.379 40.212 39.000 -0.277 0.000 1.310 163 F HN 0.406 nan 8.300 nan 0.000 0.467 164 A N 2.717 125.557 122.820 0.033 0.000 2.356 164 A HA 0.841 5.162 4.320 0.002 0.000 0.310 164 A C -1.218 176.415 177.584 0.080 0.000 1.075 164 A CA -0.939 51.108 52.037 0.017 0.000 0.746 164 A CB 1.583 20.608 19.000 0.042 0.000 1.221 164 A HN 0.975 nan 8.150 nan 0.000 0.443 165 R N 1.800 122.364 120.500 0.107 0.000 2.513 165 R HA 0.639 4.980 4.340 0.002 0.000 0.301 165 R C -1.985 174.349 176.300 0.057 0.000 0.968 165 R CA -0.563 55.586 56.100 0.083 0.000 0.872 165 R CB 1.373 31.754 30.300 0.135 0.000 1.177 165 R HN 0.656 nan 8.270 nan 0.000 0.444 166 L N 6.277 127.524 121.223 0.041 0.000 2.305 166 L HA 0.553 4.895 4.340 0.002 0.000 0.284 166 L C -1.217 175.677 176.870 0.041 0.000 1.013 166 L CA -0.267 54.581 54.840 0.013 0.000 0.819 166 L CB 1.293 43.345 42.059 -0.012 0.000 1.227 166 L HN 0.636 nan 8.230 nan 0.000 0.417 167 I N 4.504 125.103 120.570 0.048 0.000 2.460 167 I HA 0.622 4.793 4.170 0.002 0.000 0.298 167 I C 0.042 176.219 176.117 0.100 0.000 0.989 167 I CA -0.792 60.543 61.300 0.059 0.000 1.173 167 I CB 1.915 39.932 38.000 0.029 0.000 1.338 167 I HN 0.741 nan 8.210 nan 0.000 0.456 168 A N 3.338 126.223 122.820 0.109 0.000 2.292 168 A HA 0.411 4.732 4.320 0.002 0.000 0.319 168 A C 0.935 178.496 177.584 -0.039 0.000 1.206 168 A CA -0.463 51.627 52.037 0.087 0.000 0.835 168 A CB 0.852 19.985 19.000 0.221 0.000 1.164 168 A HN 0.859 nan 8.150 nan 0.000 0.505 169 S N 1.261 116.864 115.700 -0.161 0.000 2.465 169 S HA -0.164 4.307 4.470 0.002 0.000 0.241 169 S C 1.246 175.802 174.600 -0.074 0.000 1.000 169 S CA 1.726 59.849 58.200 -0.128 0.000 0.964 169 S CB -0.926 62.162 63.200 -0.187 0.000 0.763 169 S HN 1.106 nan 8.310 nan 0.000 0.512 170 T N -2.264 112.261 114.554 -0.050 0.000 3.252 170 T HA 0.521 4.873 4.350 0.002 0.000 0.250 170 T C 1.554 176.257 174.700 0.006 0.000 1.123 170 T CA 0.369 62.463 62.100 -0.011 0.000 1.006 170 T CB -0.327 68.551 68.868 0.017 0.000 0.992 170 T HN 0.963 nan 8.240 nan 0.000 0.547 171 G N 1.191 109.992 108.800 0.002 0.000 2.241 171 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 171 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 171 G C -0.295 174.618 174.900 0.022 0.000 0.998 171 G CA -0.095 45.010 45.100 0.008 0.000 0.621 171 G HN 0.624 nan 8.290 nan 0.000 0.519 172 D N 0.695 121.118 120.400 0.039 0.000 2.358 172 D HA 0.606 5.247 4.640 0.002 0.000 0.244 172 D C 0.621 176.955 176.300 0.058 0.000 1.163 172 D CA 0.868 54.899 54.000 0.052 0.000 0.945 172 D CB 1.365 42.208 40.800 0.071 0.000 1.152 172 D HN 0.858 nan 8.370 nan 0.000 0.451 173 S N -0.971 114.759 115.700 0.051 0.000 2.552 173 S HA 0.601 5.072 4.470 0.002 0.000 0.272 173 S C -1.503 173.121 174.600 0.040 0.000 1.150 173 S CA -0.987 57.241 58.200 0.047 0.000 0.849 173 S CB 1.404 64.621 63.200 0.030 0.000 1.113 173 S HN 0.403 nan 8.310 nan 0.000 0.458 174 V N 1.173 121.108 119.914 0.036 0.000 2.841 174 V HA 0.884 5.006 4.120 0.002 0.000 0.310 174 V C -1.014 175.084 176.094 0.007 0.000 1.090 174 V CA 0.313 62.631 62.300 0.029 0.000 0.930 174 V CB 2.137 33.982 31.823 0.037 0.000 1.014 174 V HN 1.358 nan 8.190 nan 0.000 0.425 175 T N 3.490 118.034 114.554 -0.018 0.000 2.937 175 T HA 0.440 4.792 4.350 0.002 0.000 0.297 175 T C -0.696 173.882 174.700 -0.204 0.000 0.991 175 T CA -0.098 61.927 62.100 -0.125 0.000 0.990 175 T CB 1.223 69.950 68.868 -0.235 0.000 0.991 175 T HN 0.963 nan 8.240 nan 0.000 0.440 176 T N 4.717 119.169 114.554 -0.169 0.000 2.817 176 T HA 0.596 4.948 4.350 0.002 0.000 0.293 176 T C -1.148 173.432 174.700 -0.200 0.000 0.964 176 T CA -0.177 61.864 62.100 -0.097 0.000 1.085 176 T CB -0.024 68.844 68.868 0.001 0.000 0.921 176 T HN 0.551 nan 8.240 nan 0.000 0.502 177 Y N 2.174 122.537 120.300 0.105 0.000 2.446 177 Y HA 0.630 5.181 4.550 0.002 0.000 0.338 177 Y C 0.958 176.920 175.900 0.104 0.000 1.055 177 Y CA -0.733 57.442 58.100 0.126 0.000 1.101 177 Y CB 2.027 40.541 38.460 0.089 0.000 1.221 177 Y HN 0.848 nan 8.280 nan 0.000 0.460 178 G N 0.645 109.615 108.800 0.285 0.000 2.705 178 G HA2 0.416 4.378 3.960 0.002 0.000 0.299 178 G HA3 0.416 4.378 3.960 0.002 0.000 0.299 178 G C -0.999 174.025 174.900 0.206 0.000 1.315 178 G CA -0.790 44.438 45.100 0.215 0.000 1.045 178 G HN 0.420 nan 8.290 nan 0.000 0.517 179 E N 1.431 121.728 120.200 0.161 0.000 2.229 179 E HA 0.249 4.600 4.350 0.002 0.000 0.283 179 E C -2.041 174.650 176.600 0.152 0.000 1.030 179 E CA -1.720 54.739 56.400 0.099 0.000 0.836 179 E CB 1.195 30.904 29.700 0.014 0.000 1.068 179 E HN 0.157 nan 8.360 nan 0.000 0.401 180 P HA -0.127 nan 4.420 nan 0.000 0.261 180 P C -0.650 176.745 177.300 0.159 0.000 1.165 180 P CA 0.501 63.688 63.100 0.144 0.000 0.759 180 P CB 0.196 31.925 31.700 0.048 0.000 0.772 181 W N 2.081 123.309 121.300 -0.120 0.000 2.376 181 W HA 0.278 4.939 4.660 0.002 0.000 0.322 181 W C 0.829 177.238 176.519 -0.184 0.000 1.160 181 W CA -0.193 57.061 57.345 -0.152 0.000 1.218 181 W CB 0.074 29.410 29.460 -0.207 0.000 1.205 181 W HN 0.243 nan 8.180 nan 0.000 0.559 182 N N 3.010 121.732 118.700 0.036 0.000 2.439 182 N HA 0.123 4.864 4.740 0.002 0.000 0.249 182 N C 0.487 175.976 175.510 -0.035 0.000 1.003 182 N CA -0.121 52.913 53.050 -0.027 0.000 0.942 182 N CB 0.744 39.209 38.487 -0.037 0.000 1.115 182 N HN 0.266 nan 8.380 nan 0.000 0.505 183 M N 1.269 120.810 119.600 -0.098 0.000 2.682 183 M HA 0.071 4.552 4.480 0.002 0.000 0.235 183 M C 0.162 176.445 176.300 -0.027 0.000 1.114 183 M CA 0.283 55.520 55.300 -0.105 0.000 1.053 183 M CB -1.720 30.736 32.600 -0.240 0.000 1.599 183 M HN 0.508 nan 8.290 nan 0.000 0.520 184 N N 0.000 118.691 118.700 -0.014 0.000 1.763 184 N HA 0.000 4.741 4.740 0.002 0.000 0.220 184 N CA 0.000 53.056 53.050 0.010 0.000 0.885 184 N CB 0.000 38.489 38.487 0.004 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667