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_H 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.782 174.900 -0.197 0.000 0.946 1 G CA 0.000 45.196 45.100 0.159 0.000 0.502 2 L N 1.714 122.385 121.223 -0.921 0.000 2.477 2 L HA 0.381 4.714 4.340 -0.011 0.000 0.272 2 L C 0.667 177.231 176.870 -0.511 0.000 1.157 2 L CA 0.317 54.388 54.840 -1.283 0.000 0.889 2 L CB 0.467 41.722 42.059 -1.341 0.000 1.158 2 L HN 0.529 nan 8.230 nan 0.000 0.473 3 D N 2.738 122.939 120.400 -0.332 0.000 2.269 3 D HA 0.058 4.691 4.640 -0.011 0.000 0.220 3 D C -0.188 176.051 176.300 -0.102 0.000 0.962 3 D CA 0.928 54.856 54.000 -0.120 0.000 0.884 3 D CB 0.171 40.983 40.800 0.021 0.000 1.023 3 D HN 0.782 nan 8.370 nan 0.000 0.484 4 N N -0.161 118.471 118.700 -0.113 0.000 2.961 4 N HA 0.344 5.077 4.740 -0.011 0.000 0.245 4 N C -1.645 173.839 175.510 -0.043 0.000 1.404 4 N CA -0.842 52.176 53.050 -0.053 0.000 0.880 4 N CB 1.777 40.277 38.487 0.022 0.000 1.461 4 N HN -0.056 nan 8.380 nan 0.000 0.510 5 E N -0.414 119.782 120.200 -0.007 0.000 2.401 5 E HA 0.719 5.062 4.350 -0.011 0.000 0.280 5 E C -1.993 174.632 176.600 0.041 0.000 1.039 5 E CA -1.162 55.253 56.400 0.025 0.000 0.814 5 E CB 1.872 31.581 29.700 0.015 0.000 1.275 5 E HN 0.512 nan 8.360 nan 0.000 0.448 6 L N 0.562 121.819 121.223 0.056 0.000 2.549 6 L HA 0.583 4.916 4.340 -0.011 0.000 0.259 6 L C -1.704 175.201 176.870 0.059 0.000 0.934 6 L CA -0.045 54.830 54.840 0.057 0.000 0.865 6 L CB 2.549 44.650 42.059 0.070 0.000 1.352 6 L HN 0.740 nan 8.230 nan 0.000 0.410 7 S N 3.466 119.197 115.700 0.052 0.000 2.664 7 S HA 0.948 5.411 4.470 -0.011 0.000 0.304 7 S C -1.316 173.313 174.600 0.048 0.000 1.099 7 S CA -0.571 57.659 58.200 0.050 0.000 1.003 7 S CB 1.948 65.173 63.200 0.042 0.000 1.092 7 S HN 0.752 nan 8.310 nan 0.000 0.525 8 L N 0.880 122.133 121.223 0.049 0.000 2.513 8 L HA 0.622 4.955 4.340 -0.011 0.000 0.261 8 L C -1.700 175.199 176.870 0.048 0.000 0.945 8 L CA -0.590 54.279 54.840 0.048 0.000 0.848 8 L CB 1.590 43.682 42.059 0.054 0.000 1.334 8 L HN 0.428 nan 8.230 nan 0.000 0.407 9 V N 4.492 124.432 119.914 0.043 0.000 2.389 9 V HA 0.284 4.397 4.120 -0.011 0.000 0.264 9 V C -0.036 176.086 176.094 0.047 0.000 1.049 9 V CA -0.372 61.954 62.300 0.043 0.000 0.932 9 V CB 0.319 32.163 31.823 0.035 0.000 1.011 9 V HN 0.904 nan 8.190 nan 0.000 0.475 10 D N 4.487 124.922 120.400 0.059 0.000 2.440 10 D HA 0.188 4.821 4.640 -0.011 0.000 0.269 10 D C 1.446 177.777 176.300 0.051 0.000 1.249 10 D CA -0.025 54.013 54.000 0.063 0.000 1.055 10 D CB 0.712 41.565 40.800 0.089 0.000 1.104 10 D HN 0.390 nan 8.370 nan 0.000 0.561 11 G N -1.854 106.974 108.800 0.046 0.000 2.848 11 G HA2 -0.068 3.885 3.960 -0.011 0.000 0.208 11 G HA3 -0.068 3.885 3.960 -0.011 0.000 0.208 11 G C 0.635 175.555 174.900 0.033 0.000 1.152 11 G CA 0.321 45.442 45.100 0.034 0.000 0.789 11 G HN 0.614 nan 8.290 nan 0.000 0.531 12 Q N -0.490 119.335 119.800 0.043 0.000 2.158 12 Q HA 0.277 4.610 4.340 -0.011 0.000 0.306 12 Q C -0.353 175.675 176.000 0.046 0.000 0.878 12 Q CA -0.420 55.407 55.803 0.041 0.000 1.136 12 Q CB 0.285 29.047 28.738 0.040 0.000 1.253 12 Q HN 0.027 nan 8.270 nan 0.000 0.441 13 D N 0.954 121.380 120.400 0.044 0.000 2.983 13 D HA -0.169 4.464 4.640 -0.011 0.000 0.225 13 D C -0.689 175.641 176.300 0.050 0.000 1.174 13 D CA 0.928 54.953 54.000 0.042 0.000 0.831 13 D CB -0.563 40.257 40.800 0.034 0.000 1.104 13 D HN 0.546 nan 8.370 nan 0.000 0.421 14 R N -0.292 120.247 120.500 0.066 0.000 2.459 14 R HA 0.493 4.826 4.340 -0.011 0.000 0.281 14 R C 0.241 176.581 176.300 0.065 0.000 1.050 14 R CA -0.194 55.952 56.100 0.076 0.000 1.055 14 R CB 0.886 31.259 30.300 0.120 0.000 1.045 14 R HN -0.139 nan 8.270 nan 0.000 0.495 15 T N 3.932 118.516 114.554 0.050 0.000 2.832 15 T HA 0.295 4.639 4.350 -0.011 0.000 0.313 15 T C -0.108 174.611 174.700 0.032 0.000 1.035 15 T CA -0.480 61.644 62.100 0.040 0.000 0.950 15 T CB 0.103 68.990 68.868 0.031 0.000 0.984 15 T HN 0.202 nan 8.240 nan 0.000 0.486 16 L N 3.617 124.865 121.223 0.043 0.000 2.264 16 L HA 0.451 4.784 4.340 -0.011 0.000 0.289 16 L C 0.565 177.462 176.870 0.046 0.000 1.044 16 L CA -0.553 54.307 54.840 0.035 0.000 0.807 16 L CB 1.096 43.193 42.059 0.064 0.000 1.192 16 L HN 0.504 nan 8.230 nan 0.000 0.425 17 T N 2.407 116.990 114.554 0.048 0.000 2.895 17 T HA 0.577 4.921 4.350 -0.011 0.000 0.283 17 T C -0.710 174.053 174.700 0.105 0.000 1.014 17 T CA -0.482 61.660 62.100 0.069 0.000 1.037 17 T CB 2.605 71.509 68.868 0.060 0.000 1.006 17 T HN 0.273 nan 8.240 nan 0.000 0.468 18 V N 2.153 122.133 119.914 0.109 0.000 2.841 18 V HA 0.564 4.677 4.120 -0.011 0.000 0.310 18 V C -1.558 174.621 176.094 0.142 0.000 1.090 18 V CA -0.508 61.875 62.300 0.139 0.000 0.930 18 V CB 2.131 34.023 31.823 0.114 0.000 1.014 18 V HN 0.931 nan 8.190 nan 0.000 0.425 19 Q N 3.420 123.339 119.800 0.199 0.000 2.451 19 Q HA 0.602 4.935 4.340 -0.011 0.000 0.281 19 Q C -1.592 174.573 176.000 0.274 0.000 1.099 19 Q CA -0.731 55.212 55.803 0.234 0.000 0.806 19 Q CB 3.055 32.048 28.738 0.425 0.000 1.419 19 Q HN 0.730 nan 8.270 nan 0.000 0.427 20 Q N 1.133 121.050 119.800 0.195 0.000 2.275 20 Q HA 0.398 4.731 4.340 -0.011 0.000 0.266 20 Q C -2.096 173.988 176.000 0.140 0.000 1.002 20 Q CA -0.355 55.567 55.803 0.198 0.000 0.761 20 Q CB 1.149 29.948 28.738 0.101 0.000 1.255 20 Q HN 0.495 nan 8.270 nan 0.000 0.446 21 W N 3.218 124.567 121.300 0.082 0.000 2.702 21 W HA 0.391 5.046 4.660 -0.009 0.000 0.331 21 W C -0.308 176.268 176.519 0.095 0.000 1.049 21 W CA -0.335 57.058 57.345 0.080 0.000 1.230 21 W CB 1.487 30.984 29.460 0.060 0.000 1.408 21 W HN 0.724 nan 8.180 nan 0.000 0.492 22 D N 0.763 121.344 120.400 0.302 0.000 2.981 22 D HA -0.150 4.483 4.640 -0.011 0.000 0.223 22 D C -0.003 176.443 176.300 0.243 0.000 1.151 22 D CA 1.093 55.241 54.000 0.247 0.000 0.827 22 D CB -1.649 39.293 40.800 0.236 0.000 1.101 22 D HN 0.316 nan 8.370 nan 0.000 0.426 23 T N 0.598 115.309 114.554 0.263 0.000 2.933 23 T HA 0.192 4.535 4.350 -0.011 0.000 0.306 23 T C 0.070 174.952 174.700 0.304 0.000 1.045 23 T CA 0.267 62.519 62.100 0.252 0.000 1.143 23 T CB 0.501 69.516 68.868 0.246 0.000 1.003 23 T HN 0.144 nan 8.240 nan 0.000 0.540 24 F N 3.889 123.782 119.950 -0.096 0.000 2.573 24 F HA 0.441 4.960 4.527 -0.012 0.000 0.316 24 F C -1.778 173.708 175.800 -0.523 0.000 1.148 24 F CA -1.854 55.978 58.000 -0.281 0.000 0.940 24 F CB 1.236 40.234 39.000 -0.003 0.000 1.214 24 F HN 0.216 nan 8.300 nan 0.000 0.448 25 L N 5.700 126.038 121.223 -1.476 0.000 2.356 25 L HA 0.278 4.611 4.340 -0.011 0.000 0.264 25 L C -0.374 175.932 176.870 -0.941 0.000 1.029 25 L CA -0.423 53.727 54.840 -1.149 0.000 0.897 25 L CB 0.426 41.688 42.059 -1.328 0.000 1.256 25 L HN 0.630 nan 8.230 nan 0.000 0.444 26 N N 1.848 120.009 118.700 -0.897 0.000 2.415 26 N HA 0.308 5.041 4.740 -0.011 0.000 0.246 26 N C 0.303 175.754 175.510 -0.098 0.000 1.078 26 N CA -0.119 52.575 53.050 -0.593 0.000 0.942 26 N CB 1.228 39.439 38.487 -0.460 0.000 1.140 26 N HN 0.612 nan 8.380 nan 0.000 0.501 27 G N 2.269 111.034 108.800 -0.059 0.000 2.370 27 G HA2 0.447 4.400 3.960 -0.011 0.000 0.272 27 G HA3 0.447 4.400 3.960 -0.011 0.000 0.272 27 G C -0.073 174.822 174.900 -0.010 0.000 1.208 27 G CA -0.336 44.765 45.100 0.002 0.000 0.856 27 G HN 0.590 nan 8.290 nan 0.000 0.500 28 V N 0.434 120.351 119.914 0.005 0.000 3.046 28 V HA 0.770 4.883 4.120 -0.011 0.000 0.316 28 V C -0.419 175.631 176.094 -0.073 0.000 1.104 28 V CA -1.685 60.624 62.300 0.016 0.000 1.006 28 V CB 1.514 33.485 31.823 0.247 0.000 1.058 28 V HN 0.457 nan 8.190 nan 0.000 0.440 29 F N 3.002 123.006 119.950 0.090 0.000 2.504 29 F HA 0.481 5.002 4.527 -0.010 0.000 0.369 29 F C -1.714 174.119 175.800 0.056 0.000 1.082 29 F CA -1.474 56.566 58.000 0.066 0.000 1.216 29 F CB 0.201 39.238 39.000 0.062 0.000 1.108 29 F HN 0.406 nan 8.300 nan 0.000 0.554 30 P HA 0.037 nan 4.420 nan 0.000 0.275 30 P C 0.580 177.940 177.300 0.100 0.000 1.227 30 P CA -0.406 62.752 63.100 0.096 0.000 0.781 30 P CB 1.262 32.994 31.700 0.054 0.000 0.906 31 L N 2.577 123.843 121.223 0.073 0.000 2.275 31 L HA -0.137 4.197 4.340 -0.011 0.000 0.215 31 L C 1.397 178.293 176.870 0.043 0.000 1.119 31 L CA 2.022 56.899 54.840 0.063 0.000 0.790 31 L CB -0.965 41.122 42.059 0.046 0.000 0.919 31 L HN 0.341 nan 8.230 nan 0.000 0.443 32 D N -1.652 118.770 120.400 0.036 0.000 2.333 32 D HA -0.114 4.519 4.640 -0.011 0.000 0.208 32 D C 0.787 177.107 176.300 0.034 0.000 0.984 32 D CA 0.080 54.096 54.000 0.027 0.000 0.873 32 D CB -0.150 40.661 40.800 0.019 0.000 0.935 32 D HN 0.300 nan 8.370 nan 0.000 0.521 33 R N -0.695 119.836 120.500 0.050 0.000 3.878 33 R HA -0.200 4.133 4.340 -0.011 0.000 0.330 33 R C -0.429 175.901 176.300 0.051 0.000 1.186 33 R CA 0.760 56.895 56.100 0.058 0.000 0.885 33 R CB -3.162 27.163 30.300 0.041 0.000 1.377 33 R HN 0.347 nan 8.270 nan 0.000 0.523 34 N N 1.575 120.303 118.700 0.045 0.000 2.434 34 N HA 0.100 4.833 4.740 -0.011 0.000 0.272 34 N C 1.226 176.764 175.510 0.047 0.000 1.040 34 N CA -0.555 52.519 53.050 0.040 0.000 0.956 34 N CB 0.912 39.417 38.487 0.029 0.000 1.108 34 N HN 0.283 nan 8.380 nan 0.000 0.481 35 R N 3.765 124.294 120.500 0.048 0.000 2.307 35 R HA 0.081 4.414 4.340 -0.011 0.000 0.199 35 R C 0.447 176.773 176.300 0.043 0.000 1.000 35 R CA 0.734 56.866 56.100 0.054 0.000 1.023 35 R CB -0.296 30.036 30.300 0.054 0.000 0.908 35 R HN 0.543 nan 8.270 nan 0.000 0.473 36 L N 1.085 122.330 121.223 0.036 0.000 2.492 36 L HA 0.102 4.435 4.340 -0.011 0.000 0.223 36 L C 0.219 177.111 176.870 0.036 0.000 1.132 36 L CA 0.284 55.144 54.840 0.033 0.000 0.850 36 L CB -0.274 41.801 42.059 0.027 0.000 0.966 36 L HN 0.096 nan 8.230 nan 0.000 0.454 37 T N 1.615 116.191 114.554 0.036 0.000 2.817 37 T HA 0.341 4.684 4.350 -0.011 0.000 0.293 37 T C 0.269 174.995 174.700 0.042 0.000 0.964 37 T CA -0.550 61.569 62.100 0.032 0.000 1.085 37 T CB 1.324 70.203 68.868 0.018 0.000 0.921 37 T HN 0.009 nan 8.240 nan 0.000 0.502 38 R N 2.466 123.003 120.500 0.062 0.000 2.460 38 R HA 0.539 4.872 4.340 -0.011 0.000 0.303 38 R C -0.205 176.109 176.300 0.023 0.000 0.968 38 R CA -0.571 55.596 56.100 0.111 0.000 0.889 38 R CB 1.715 32.149 30.300 0.223 0.000 1.123 38 R HN 0.735 nan 8.270 nan 0.000 0.455 39 E N 2.448 122.627 120.200 -0.035 0.000 2.314 39 E HA 0.544 4.887 4.350 -0.011 0.000 0.272 39 E C -1.481 174.981 176.600 -0.229 0.000 0.884 39 E CA -0.736 55.454 56.400 -0.350 0.000 0.753 39 E CB 1.840 31.379 29.700 -0.268 0.000 1.213 39 E HN 0.533 nan 8.360 nan 0.000 0.432 40 W N 2.413 123.395 121.300 -0.530 0.000 3.005 40 W HA 0.633 5.288 4.660 -0.008 0.000 0.343 40 W C -2.211 173.851 176.519 -0.762 0.000 1.243 40 W CA -0.981 56.057 57.345 -0.512 0.000 1.186 40 W CB 0.502 29.704 29.460 -0.430 0.000 1.453 40 W HN 0.259 nan 8.180 nan 0.000 0.575 41 F N 2.075 122.070 119.950 0.075 0.000 2.493 41 F HA 0.345 4.865 4.527 -0.011 0.000 0.329 41 F C 0.268 176.113 175.800 0.074 0.000 1.126 41 F CA -1.032 57.004 58.000 0.059 0.000 0.937 41 F CB 1.687 40.706 39.000 0.032 0.000 1.146 41 F HN 0.553 nan 8.300 nan 0.000 0.442 42 H N 2.150 121.329 119.070 0.182 0.000 2.489 42 H HA 0.673 5.222 4.556 -0.010 0.000 0.322 42 H C -1.128 174.249 175.328 0.081 0.000 1.091 42 H CA -0.438 55.632 56.048 0.036 0.000 1.291 42 H CB 1.060 30.889 29.762 0.112 0.000 1.436 42 H HN 0.675 nan 8.280 nan 0.000 0.480 43 S N 2.631 118.383 115.700 0.087 0.000 2.549 43 S HA 0.705 5.169 4.470 -0.011 0.000 0.280 43 S C -0.457 174.147 174.600 0.007 0.000 1.109 43 S CA -0.347 57.839 58.200 -0.025 0.000 0.905 43 S CB 2.086 65.374 63.200 0.147 0.000 1.081 43 S HN 1.003 nan 8.310 nan 0.000 0.477 44 G N 1.250 110.030 108.800 -0.034 0.000 2.356 44 G HA2 0.569 4.522 3.960 -0.011 0.000 0.294 44 G HA3 0.569 4.522 3.960 -0.011 0.000 0.294 44 G C -2.243 172.731 174.900 0.124 0.000 1.423 44 G CA -0.978 44.182 45.100 0.099 0.000 0.806 44 G HN 0.615 nan 8.290 nan 0.000 0.527 45 R N -0.667 119.951 120.500 0.196 0.000 2.686 45 R HA 0.771 5.104 4.340 -0.011 0.000 0.286 45 R C -0.612 175.841 176.300 0.255 0.000 0.969 45 R CA -0.755 55.463 56.100 0.196 0.000 0.898 45 R CB 2.478 32.856 30.300 0.130 0.000 1.183 45 R HN 0.844 nan 8.270 nan 0.000 0.456 46 A N 2.769 125.755 122.820 0.276 0.000 2.331 46 A HA 0.585 4.899 4.320 -0.011 0.000 0.320 46 A C -0.796 176.922 177.584 0.224 0.000 1.138 46 A CA -0.755 51.450 52.037 0.280 0.000 0.790 46 A CB 0.923 20.110 19.000 0.311 0.000 1.206 46 A HN 0.663 nan 8.150 nan 0.000 0.470 47 K N 0.860 121.392 120.400 0.221 0.000 2.385 47 K HA 0.633 4.946 4.320 -0.011 0.000 0.248 47 K C -1.447 175.290 176.600 0.228 0.000 0.955 47 K CA -0.590 55.781 56.287 0.140 0.000 0.816 47 K CB 2.330 34.818 32.500 -0.020 0.000 1.250 47 K HN 0.774 nan 8.250 nan 0.000 0.434 48 Y N -0.964 119.351 120.300 0.026 0.000 2.605 48 Y HA 0.805 5.348 4.550 -0.012 0.000 0.343 48 Y C -1.151 174.715 175.900 -0.057 0.000 1.036 48 Y CA -1.328 56.764 58.100 -0.014 0.000 1.065 48 Y CB 1.226 39.656 38.460 -0.051 0.000 1.288 48 Y HN 0.427 nan 8.280 nan 0.000 0.481 49 I N 2.660 123.204 120.570 -0.044 0.000 2.656 49 I HA 0.506 4.669 4.170 -0.011 0.000 0.292 49 I C -1.446 174.633 176.117 -0.062 0.000 1.144 49 I CA -1.191 60.025 61.300 -0.140 0.000 1.038 49 I CB 2.505 40.462 38.000 -0.071 0.000 1.244 49 I HN 0.657 nan 8.210 nan 0.000 0.420 50 V N 5.231 125.079 119.914 -0.110 0.000 2.385 50 V HA 0.855 4.969 4.120 -0.011 0.000 0.277 50 V C -0.186 175.889 176.094 -0.032 0.000 1.012 50 V CA -0.070 62.170 62.300 -0.098 0.000 0.832 50 V CB 1.012 32.668 31.823 -0.279 0.000 1.028 50 V HN 0.844 nan 8.190 nan 0.000 0.436 51 A N 4.809 127.625 122.820 -0.007 0.000 2.286 51 A HA 1.016 5.329 4.320 -0.011 0.000 0.286 51 A C 0.848 178.449 177.584 0.028 0.000 1.097 51 A CA 0.396 52.438 52.037 0.009 0.000 0.821 51 A CB 0.806 19.811 19.000 0.008 0.000 1.076 51 A HN 2.670 nan 8.150 nan 0.000 0.490 52 G N 0.314 109.133 108.800 0.031 0.000 2.466 52 G HA2 0.080 4.033 3.960 -0.011 0.000 0.316 52 G HA3 0.080 4.033 3.960 -0.011 0.000 0.316 52 G C -3.075 171.852 174.900 0.047 0.000 1.270 52 G CA -0.440 44.682 45.100 0.038 0.000 0.982 52 G HN 0.884 nan 8.290 nan 0.000 0.506 53 P HA 0.366 nan 4.420 nan 0.000 0.263 53 P C 1.036 178.375 177.300 0.064 0.000 1.195 53 P CA 1.869 64.998 63.100 0.048 0.000 0.762 53 P CB 0.423 32.149 31.700 0.042 0.000 0.799 54 G N 3.063 111.900 108.800 0.061 0.000 2.168 54 G HA2 -0.312 3.641 3.960 -0.011 0.000 0.257 54 G HA3 -0.312 3.641 3.960 -0.011 0.000 0.257 54 G C 1.125 176.092 174.900 0.111 0.000 0.997 54 G CA 0.504 45.649 45.100 0.074 0.000 0.708 54 G HN 0.713 nan 8.290 nan 0.000 0.520 55 A N 0.340 123.223 122.820 0.105 0.000 1.892 55 A HA -0.094 4.220 4.320 -0.011 0.000 0.218 55 A C 2.008 179.683 177.584 0.151 0.000 1.188 55 A CA 2.252 54.365 52.037 0.126 0.000 0.631 55 A CB -0.360 18.681 19.000 0.068 0.000 0.822 55 A HN 0.462 nan 8.150 nan 0.000 0.447 56 D N 0.084 120.546 120.400 0.104 0.000 2.350 56 D HA -0.078 4.555 4.640 -0.011 0.000 0.216 56 D C 0.814 177.186 176.300 0.119 0.000 0.968 56 D CA 1.059 55.117 54.000 0.096 0.000 0.894 56 D CB -0.086 40.749 40.800 0.058 0.000 0.909 56 D HN 0.723 nan 8.370 nan 0.000 0.520 57 E N 0.278 120.555 120.200 0.129 0.000 2.499 57 E HA -0.000 4.343 4.350 -0.011 0.000 0.199 57 E C 0.335 177.016 176.600 0.135 0.000 1.016 57 E CA -0.664 55.801 56.400 0.108 0.000 0.933 57 E CB -0.767 28.971 29.700 0.063 0.000 1.050 57 E HN 0.160 nan 8.360 nan 0.000 0.462 58 F N 3.075 123.057 119.950 0.054 0.000 2.578 58 F HA 0.051 4.571 4.527 -0.011 0.000 0.376 58 F C 0.182 176.005 175.800 0.038 0.000 1.085 58 F CA 0.211 58.243 58.000 0.054 0.000 1.260 58 F CB 0.590 39.647 39.000 0.096 0.000 1.095 58 F HN -0.222 nan 8.300 nan 0.000 0.573 59 E N 4.808 124.567 120.200 -0.736 0.000 2.191 59 E HA 0.528 4.871 4.350 -0.011 0.000 0.263 59 E C -0.114 175.885 176.600 -1.002 0.000 0.881 59 E CA -0.521 55.532 56.400 -0.577 0.000 0.757 59 E CB 1.523 31.053 29.700 -0.283 0.000 1.147 59 E HN 0.874 nan 8.360 nan 0.000 0.414 60 G N 0.815 109.257 108.800 -0.596 0.000 2.870 60 G HA2 0.630 4.583 3.960 -0.011 0.000 0.299 60 G HA3 0.630 4.583 3.960 -0.011 0.000 0.299 60 G C -1.005 173.852 174.900 -0.073 0.000 1.324 60 G CA -0.352 44.555 45.100 -0.321 0.000 0.808 60 G HN 0.274 nan 8.290 nan 0.000 0.535 61 T N -0.039 114.508 114.554 -0.012 0.000 2.912 61 T HA 0.558 4.902 4.350 -0.011 0.000 0.299 61 T C -1.576 173.144 174.700 0.035 0.000 1.052 61 T CA -0.261 61.847 62.100 0.015 0.000 0.996 61 T CB 1.809 70.688 68.868 0.018 0.000 1.070 61 T HN 0.563 nan 8.240 nan 0.000 0.465 62 L N 2.968 124.239 121.223 0.079 0.000 2.356 62 L HA 0.682 5.016 4.340 -0.011 0.000 0.277 62 L C -0.693 176.303 176.870 0.210 0.000 0.996 62 L CA -0.109 54.810 54.840 0.132 0.000 0.822 62 L CB 1.404 43.562 42.059 0.166 0.000 1.256 62 L HN 0.651 nan 8.230 nan 0.000 0.413 63 E N 4.216 124.471 120.200 0.091 0.000 2.336 63 E HA 0.732 5.076 4.350 -0.011 0.000 0.267 63 E C -1.803 174.596 176.600 -0.335 0.000 0.906 63 E CA -0.977 55.371 56.400 -0.087 0.000 0.781 63 E CB 3.088 32.822 29.700 0.056 0.000 1.261 63 E HN 0.520 nan 8.360 nan 0.000 0.436 64 L N 0.386 121.125 121.223 -0.806 0.000 2.549 64 L HA 0.720 5.053 4.340 -0.011 0.000 0.259 64 L C -0.671 175.626 176.870 -0.954 0.000 0.934 64 L CA 0.057 54.348 54.840 -0.915 0.000 0.865 64 L CB 1.974 43.492 42.059 -0.901 0.000 1.352 64 L HN 0.732 nan 8.230 nan 0.000 0.410 65 G N 1.842 109.917 108.800 -1.208 0.000 2.485 65 G HA2 0.395 4.348 3.960 -0.011 0.000 0.182 65 G HA3 0.395 4.348 3.960 -0.011 0.000 0.182 65 G C -2.037 172.392 174.900 -0.784 0.000 1.172 65 G CA 0.225 44.819 45.100 -0.843 0.000 0.996 65 G HN 1.070 nan 8.290 nan 0.000 0.496 66 Y N -1.509 118.608 120.300 -0.305 0.000 2.638 66 Y HA 0.838 5.381 4.550 -0.012 0.000 0.335 66 Y C -0.657 175.395 175.900 0.252 0.000 1.155 66 Y CA -1.327 56.779 58.100 0.011 0.000 1.046 66 Y CB 1.061 39.356 38.460 -0.275 0.000 1.303 66 Y HN 0.569 nan 8.280 nan 0.000 0.460 67 Q N 1.510 121.538 119.800 0.380 0.000 2.222 67 Q HA 0.649 4.982 4.340 -0.011 0.000 0.252 67 Q C -1.162 174.967 176.000 0.215 0.000 0.926 67 Q CA -0.670 55.266 55.803 0.222 0.000 0.899 67 Q CB 2.079 30.910 28.738 0.155 0.000 1.250 67 Q HN 0.638 nan 8.270 nan 0.000 0.441 68 I N 1.649 122.314 120.570 0.159 0.000 2.321 68 I HA 0.508 4.671 4.170 -0.011 0.000 0.291 68 I C 0.484 176.632 176.117 0.052 0.000 0.998 68 I CA -0.518 60.848 61.300 0.110 0.000 1.227 68 I CB 1.432 39.534 38.000 0.170 0.000 1.368 68 I HN 0.586 nan 8.210 nan 0.000 0.466 123 P HA 0.274 nan 4.420 nan 0.000 0.236 123 P C 0.842 178.154 177.300 0.020 0.000 1.172 123 P CA 2.205 65.320 63.100 0.025 0.000 0.759 123 P CB 0.171 31.891 31.700 0.033 0.000 0.843 124 G N -0.524 108.287 108.800 0.019 0.000 2.350 124 G HA2 0.256 4.209 3.960 -0.011 0.000 0.276 124 G HA3 0.256 4.209 3.960 -0.011 0.000 0.276 124 G C -2.007 172.903 174.900 0.016 0.000 1.313 124 G CA -0.729 44.378 45.100 0.013 0.000 0.903 124 G HN -0.039 nan 8.290 nan 0.000 0.490 125 I N 1.315 121.891 120.570 0.011 0.000 2.466 125 I HA 0.465 4.628 4.170 -0.011 0.000 0.279 125 I C -0.048 176.078 176.117 0.015 0.000 1.033 125 I CA -0.428 60.879 61.300 0.012 0.000 1.123 125 I CB 0.836 38.832 38.000 -0.006 0.000 1.237 125 I HN 0.698 nan 8.210 nan 0.000 0.460 126 Q N 4.312 124.132 119.800 0.034 0.000 2.266 126 Q HA 0.453 4.786 4.340 -0.011 0.000 0.261 126 Q C -0.848 175.170 176.000 0.030 0.000 0.985 126 Q CA -0.584 55.238 55.803 0.032 0.000 0.873 126 Q CB 2.615 31.383 28.738 0.050 0.000 1.306 126 Q HN 0.651 nan 8.270 nan 0.000 0.447 127 E N 2.185 122.390 120.200 0.007 0.000 2.151 127 E HA 0.411 4.754 4.350 -0.011 0.000 0.275 127 E C -1.591 174.999 176.600 -0.016 0.000 0.936 127 E CA -0.660 55.743 56.400 0.005 0.000 0.777 127 E CB 1.527 31.204 29.700 -0.038 0.000 1.108 127 E HN 0.384 nan 8.360 nan 0.000 0.401 128 V N 3.273 123.129 119.914 -0.098 0.000 2.417 128 V HA 0.525 4.639 4.120 -0.011 0.000 0.291 128 V C -0.252 175.728 176.094 -0.191 0.000 1.024 128 V CA -0.708 61.461 62.300 -0.219 0.000 0.861 128 V CB 1.388 32.914 31.823 -0.494 0.000 0.985 128 V HN 0.787 nan 8.190 nan 0.000 0.436 129 A N 3.272 126.045 122.820 -0.079 0.000 2.341 129 A HA 0.502 4.815 4.320 -0.011 0.000 0.326 129 A C 1.151 178.672 177.584 -0.106 0.000 1.402 129 A CA -0.250 51.740 52.037 -0.077 0.000 0.957 129 A CB 0.413 19.424 19.000 0.018 0.000 1.151 129 A HN 0.840 nan 8.150 nan 0.000 0.533 130 T N 1.870 116.323 114.554 -0.168 0.000 2.684 130 T HA 0.019 4.363 4.350 -0.011 0.000 0.267 130 T C 0.407 175.154 174.700 0.078 0.000 1.036 130 T CA 2.167 64.264 62.100 -0.006 0.000 1.148 130 T CB -0.534 68.373 68.868 0.064 0.000 0.863 130 T HN 0.832 nan 8.240 nan 0.000 0.436 131 F N -0.795 119.152 119.950 -0.006 0.000 2.613 131 F HA 0.776 5.296 4.527 -0.010 0.000 0.314 131 F C -0.757 175.052 175.800 0.014 0.000 1.075 131 F CA -1.385 56.617 58.000 0.004 0.000 0.945 131 F CB 1.909 40.910 39.000 0.000 0.000 1.310 131 F HN -0.203 nan 8.300 nan 0.000 0.467 132 S N 2.329 118.217 115.700 0.314 0.000 2.668 132 S HA 0.746 5.210 4.470 -0.011 0.000 0.277 132 S C -1.590 173.135 174.600 0.209 0.000 1.170 132 S CA -0.332 58.000 58.200 0.220 0.000 0.994 132 S CB 1.169 64.432 63.200 0.106 0.000 1.051 132 S HN 1.642 nan 8.310 nan 0.000 0.484 133 V N 1.348 121.387 119.914 0.208 0.000 2.851 133 V HA 0.628 4.741 4.120 -0.011 0.000 0.307 133 V C -1.087 175.056 176.094 0.082 0.000 1.129 133 V CA -1.067 61.309 62.300 0.126 0.000 0.932 133 V CB 1.884 33.761 31.823 0.090 0.000 1.024 133 V HN 0.673 nan 8.190 nan 0.000 0.426 134 D N 3.656 124.085 120.400 0.048 0.000 2.363 134 D HA 0.382 5.015 4.640 -0.011 0.000 0.263 134 D C 0.473 176.801 176.300 0.047 0.000 1.258 134 D CA 0.558 54.576 54.000 0.030 0.000 0.907 134 D CB 1.450 42.259 40.800 0.014 0.000 1.107 134 D HN 0.965 nan 8.370 nan 0.000 0.495 135 V N 0.232 120.179 119.914 0.055 0.000 3.093 135 V HA 0.913 5.026 4.120 -0.011 0.000 0.320 135 V C 0.008 176.203 176.094 0.168 0.000 1.093 135 V CA -0.734 61.636 62.300 0.116 0.000 1.016 135 V CB 1.982 33.852 31.823 0.079 0.000 1.096 135 V HN 0.562 nan 8.190 nan 0.000 0.452 136 S N 0.043 115.915 115.700 0.286 0.000 2.578 136 S HA 0.844 5.307 4.470 -0.011 0.000 0.272 136 S C -0.234 174.575 174.600 0.347 0.000 1.145 136 S CA 0.339 58.728 58.200 0.315 0.000 0.835 136 S CB 0.915 64.208 63.200 0.156 0.000 1.104 136 S HN 3.079 nan 8.310 nan 0.000 0.458 137 G N 0.516 109.514 108.800 0.330 0.000 2.663 137 G HA2 0.453 4.407 3.960 -0.011 0.000 0.686 137 G HA3 0.453 4.407 3.960 -0.011 0.000 0.686 137 G C 0.526 175.561 174.900 0.226 0.000 1.288 137 G CA -0.199 45.030 45.100 0.214 0.000 0.836 137 G HN 2.006 nan 8.290 nan 0.000 0.584 138 A N -0.276 122.593 122.820 0.081 0.000 2.235 138 A HA 0.521 4.834 4.320 -0.011 0.000 0.208 138 A C 0.913 178.379 177.584 -0.198 0.000 1.172 138 A CA 2.139 54.173 52.037 -0.005 0.000 0.786 138 A CB -0.068 18.924 19.000 -0.013 0.000 0.804 138 A HN 0.736 nan 8.150 nan 0.000 0.479 139 E N -2.548 117.478 120.200 -0.289 0.000 2.392 139 E HA 0.549 4.892 4.350 -0.011 0.000 0.279 139 E C -0.415 175.812 176.600 -0.621 0.000 0.964 139 E CA -0.171 55.860 56.400 -0.614 0.000 0.777 139 E CB 2.274 31.775 29.700 -0.333 0.000 1.249 139 E HN 0.382 nan 8.360 nan 0.000 0.449 140 G N -0.099 108.206 108.800 -0.825 0.000 2.322 140 G HA2 0.599 4.552 3.960 -0.011 0.000 0.295 140 G HA3 0.599 4.552 3.960 -0.011 0.000 0.295 140 G C -1.237 173.559 174.900 -0.174 0.000 1.369 140 G CA -0.071 44.836 45.100 -0.322 0.000 0.821 140 G HN 0.706 nan 8.290 nan 0.000 0.536 141 G N -1.941 106.866 108.800 0.011 0.000 2.498 141 G HA2 0.711 4.665 3.960 -0.011 0.000 0.301 141 G HA3 0.711 4.665 3.960 -0.011 0.000 0.301 141 G C -1.581 173.311 174.900 -0.013 0.000 1.577 141 G CA 0.487 45.597 45.100 0.017 0.000 0.868 141 G HN 2.029 nan 8.290 nan 0.000 0.599 142 V N 0.251 120.161 119.914 -0.007 0.000 2.888 142 V HA 0.959 5.072 4.120 -0.011 0.000 0.309 142 V C -0.393 175.630 176.094 -0.118 0.000 1.114 142 V CA -0.005 62.190 62.300 -0.175 0.000 0.940 142 V CB 1.603 33.161 31.823 -0.441 0.000 1.021 142 V HN 2.253 nan 8.190 nan 0.000 0.426 143 A N 4.802 127.541 122.820 -0.135 0.000 2.350 143 A HA 0.911 5.225 4.320 -0.011 0.000 0.324 143 A C -0.900 176.669 177.584 -0.024 0.000 1.118 143 A CA -0.535 51.490 52.037 -0.019 0.000 0.783 143 A CB 1.895 20.881 19.000 -0.024 0.000 1.236 143 A HN 1.774 nan 8.150 nan 0.000 0.457 144 V N 1.491 121.438 119.914 0.056 0.000 2.680 144 V HA 0.792 4.906 4.120 -0.011 0.000 0.309 144 V C -0.269 175.823 176.094 -0.004 0.000 1.052 144 V CA -0.130 62.188 62.300 0.030 0.000 0.908 144 V CB 2.171 34.045 31.823 0.084 0.000 1.001 144 V HN 1.089 nan 8.190 nan 0.000 0.431 145 S N 5.145 120.853 115.700 0.012 0.000 2.647 145 S HA 0.526 4.989 4.470 -0.011 0.000 0.300 145 S C -0.183 174.449 174.600 0.053 0.000 1.129 145 S CA -0.414 57.804 58.200 0.030 0.000 1.029 145 S CB 0.393 63.609 63.200 0.026 0.000 1.007 145 S HN 0.990 nan 8.310 nan 0.000 0.484 146 N N 1.542 120.294 118.700 0.088 0.000 2.780 146 N HA -0.136 4.597 4.740 -0.011 0.000 0.247 146 N C -0.352 175.308 175.510 0.249 0.000 1.076 146 N CA 0.931 54.067 53.050 0.143 0.000 0.688 146 N CB -1.323 37.174 38.487 0.017 0.000 0.957 146 N HN 0.850 nan 8.380 nan 0.000 0.551 147 A N 0.315 123.280 122.820 0.242 0.000 2.388 147 A HA 0.424 4.737 4.320 -0.011 0.000 0.257 147 A C 0.274 178.056 177.584 0.330 0.000 1.095 147 A CA -0.201 51.993 52.037 0.262 0.000 0.791 147 A CB 0.328 19.456 19.000 0.212 0.000 1.029 147 A HN 0.483 nan 8.150 nan 0.000 0.489 148 H N 0.611 119.757 119.070 0.127 0.000 2.580 148 H HA 0.536 5.085 4.556 -0.011 0.000 0.322 148 H C 0.406 175.578 175.328 -0.260 0.000 1.082 148 H CA 0.918 56.862 56.048 -0.173 0.000 1.383 148 H CB 0.977 30.663 29.762 -0.127 0.000 1.450 148 H HN 0.772 nan 8.280 nan 0.000 0.505 149 G N 2.564 110.602 108.800 -1.270 0.000 2.519 149 G HA2 0.506 4.459 3.960 -0.011 0.000 0.307 149 G HA3 0.506 4.459 3.960 -0.011 0.000 0.307 149 G C -1.242 172.250 174.900 -2.345 0.000 1.266 149 G CA -0.602 43.632 45.100 -1.444 0.000 0.970 149 G HN 0.709 nan 8.290 nan 0.000 0.481 150 T N -0.857 112.815 114.554 -1.469 0.000 2.932 150 T HA 0.612 4.956 4.350 -0.011 0.000 0.318 150 T C -1.733 172.737 174.700 -0.383 0.000 1.265 150 T CA -0.364 61.100 62.100 -1.060 0.000 1.036 150 T CB 1.945 70.472 68.868 -0.568 0.000 1.209 150 T HN 0.958 nan 8.240 nan 0.000 0.484 151 V N 2.447 122.292 119.914 -0.114 0.000 3.087 151 V HA 0.879 4.992 4.120 -0.011 0.000 0.306 151 V C -0.439 175.684 176.094 0.049 0.000 1.187 151 V CA -0.169 62.170 62.300 0.066 0.000 0.999 151 V CB 2.575 34.531 31.823 0.221 0.000 1.049 151 V HN 1.070 nan 8.190 nan 0.000 0.431 152 T N 2.073 116.652 114.554 0.041 0.000 2.864 152 T HA 0.662 5.005 4.350 -0.011 0.000 0.289 152 T C 0.547 175.269 174.700 0.036 0.000 1.082 152 T CA 0.681 62.800 62.100 0.032 0.000 1.009 152 T CB 1.373 70.251 68.868 0.016 0.000 1.234 152 T HN 2.264 nan 8.240 nan 0.000 0.526 153 G N 0.744 109.562 108.800 0.030 0.000 2.148 153 G HA2 -0.034 3.919 3.960 -0.011 0.000 0.254 153 G HA3 -0.034 3.919 3.960 -0.011 0.000 0.254 153 G C 0.238 175.156 174.900 0.029 0.000 0.981 153 G CA 0.232 45.348 45.100 0.027 0.000 0.670 153 G HN 1.204 nan 8.290 nan 0.000 0.528 154 A N 0.236 123.077 122.820 0.035 0.000 2.343 154 A HA 0.777 5.090 4.320 -0.011 0.000 0.305 154 A C 0.879 178.479 177.584 0.026 0.000 1.308 154 A CA 0.863 52.922 52.037 0.036 0.000 0.949 154 A CB 0.367 19.397 19.000 0.050 0.000 1.148 154 A HN 1.976 nan 8.150 nan 0.000 0.545 155 A N 3.302 126.133 122.820 0.020 0.000 2.915 155 A HA 0.531 4.844 4.320 -0.011 0.000 0.292 155 A C 1.141 178.732 177.584 0.012 0.000 1.632 155 A CA 0.352 52.399 52.037 0.015 0.000 1.337 155 A CB -1.249 17.758 19.000 0.012 0.000 1.111 155 A HN 2.591 nan 8.150 nan 0.000 0.569 156 G N 1.310 110.118 108.800 0.014 0.000 2.686 156 G HA2 0.414 4.367 3.960 -0.011 0.000 0.211 156 G HA3 0.414 4.367 3.960 -0.011 0.000 0.211 156 G C 0.964 175.868 174.900 0.007 0.000 0.829 156 G CA 0.275 45.382 45.100 0.011 0.000 0.993 156 G HN 2.889 nan 8.290 nan 0.000 0.330 157 G N -1.212 107.592 108.800 0.007 0.000 2.731 157 G HA2 0.319 4.272 3.960 -0.011 0.000 0.686 157 G HA3 0.319 4.272 3.960 -0.011 0.000 0.686 157 G C -0.336 174.560 174.900 -0.006 0.000 1.395 157 G CA -0.027 45.072 45.100 -0.002 0.000 0.870 157 G HN 1.938 nan 8.290 nan 0.000 0.591 158 V N 2.388 122.288 119.914 -0.025 0.000 2.760 158 V HA 0.686 4.799 4.120 -0.011 0.000 0.309 158 V C -0.305 175.733 176.094 -0.094 0.000 1.077 158 V CA -0.952 61.320 62.300 -0.047 0.000 0.910 158 V CB 1.789 33.591 31.823 -0.036 0.000 1.008 158 V HN 0.848 nan 8.190 nan 0.000 0.424 159 L N 4.909 126.081 121.223 -0.085 0.000 2.325 159 L HA 0.676 5.009 4.340 -0.011 0.000 0.278 159 L C -0.782 176.016 176.870 -0.119 0.000 1.023 159 L CA -0.378 54.410 54.840 -0.086 0.000 0.811 159 L CB 1.596 43.629 42.059 -0.044 0.000 1.249 159 L HN 0.414 nan 8.230 nan 0.000 0.431 160 L N 3.848 124.989 121.223 -0.136 0.000 2.372 160 L HA 0.484 4.817 4.340 -0.011 0.000 0.274 160 L C -0.188 176.674 176.870 -0.014 0.000 0.988 160 L CA -0.266 54.464 54.840 -0.183 0.000 0.833 160 L CB 1.494 43.218 42.059 -0.559 0.000 1.236 160 L HN 0.478 nan 8.230 nan 0.000 0.410 161 R N 5.901 126.453 120.500 0.086 0.000 2.233 161 R HA 0.455 4.789 4.340 -0.011 0.000 0.334 161 R C -2.460 174.014 176.300 0.290 0.000 1.037 161 R CA -1.524 54.691 56.100 0.192 0.000 0.920 161 R CB 1.088 31.494 30.300 0.178 0.000 1.137 161 R HN 0.289 nan 8.270 nan 0.000 0.492 162 P HA 0.118 nan 4.420 nan 0.000 0.276 162 P C -1.187 176.225 177.300 0.187 0.000 1.230 162 P CA -0.015 63.150 63.100 0.109 0.000 0.776 162 P CB 0.540 32.228 31.700 -0.020 0.000 0.888 163 F N 0.191 120.104 119.950 -0.061 0.000 2.599 163 F HA 0.845 5.365 4.527 -0.012 0.000 0.311 163 F C -1.533 174.143 175.800 -0.208 0.000 1.076 163 F CA -1.657 56.171 58.000 -0.286 0.000 0.937 163 F CB 1.329 39.978 39.000 -0.584 0.000 1.282 163 F HN 0.398 nan 8.300 nan 0.000 0.460 164 A N 3.026 125.808 122.820 -0.063 0.000 2.343 164 A HA 0.825 5.138 4.320 -0.011 0.000 0.316 164 A C -1.021 176.609 177.584 0.077 0.000 1.104 164 A CA -0.880 51.134 52.037 -0.039 0.000 0.768 164 A CB 1.364 20.377 19.000 0.022 0.000 1.213 164 A HN 0.962 nan 8.150 nan 0.000 0.456 165 R N 1.570 122.141 120.500 0.118 0.000 2.670 165 R HA 0.693 5.027 4.340 -0.011 0.000 0.289 165 R C -1.936 174.415 176.300 0.085 0.000 0.965 165 R CA -0.696 55.471 56.100 0.111 0.000 0.899 165 R CB 1.519 31.907 30.300 0.146 0.000 1.173 165 R HN 0.602 nan 8.270 nan 0.000 0.456 166 L N 5.957 127.223 121.223 0.071 0.000 2.377 166 L HA 0.517 4.850 4.340 -0.011 0.000 0.270 166 L C -1.450 175.466 176.870 0.076 0.000 0.991 166 L CA -0.214 54.662 54.840 0.061 0.000 0.851 166 L CB 1.375 43.466 42.059 0.053 0.000 1.218 166 L HN 0.590 nan 8.230 nan 0.000 0.420 167 I N 4.166 124.777 120.570 0.068 0.000 2.392 167 I HA 0.730 4.894 4.170 -0.011 0.000 0.295 167 I C 0.274 176.427 176.117 0.060 0.000 0.985 167 I CA -0.567 60.767 61.300 0.056 0.000 1.221 167 I CB 1.847 39.864 38.000 0.028 0.000 1.366 167 I HN 0.714 nan 8.210 nan 0.000 0.467 168 A N 3.145 125.987 122.820 0.037 0.000 2.325 168 A HA 0.469 4.782 4.320 -0.011 0.000 0.333 168 A C 0.954 178.453 177.584 -0.143 0.000 1.155 168 A CA -0.355 51.621 52.037 -0.101 0.000 0.814 168 A CB 1.010 19.979 19.000 -0.051 0.000 1.206 168 A HN 0.849 nan 8.150 nan 0.000 0.482 169 S N 0.455 116.009 115.700 -0.244 0.000 2.465 169 S HA -0.177 4.287 4.470 -0.011 0.000 0.241 169 S C 1.252 175.782 174.600 -0.116 0.000 1.000 169 S CA 1.907 60.007 58.200 -0.166 0.000 0.964 169 S CB -0.984 62.098 63.200 -0.196 0.000 0.763 169 S HN 1.164 nan 8.310 nan 0.000 0.512 170 T N -2.591 111.892 114.554 -0.117 0.000 3.194 170 T HA 0.529 4.872 4.350 -0.011 0.000 0.251 170 T C 1.604 176.284 174.700 -0.033 0.000 1.132 170 T CA 0.452 62.514 62.100 -0.063 0.000 1.028 170 T CB -0.202 68.636 68.868 -0.049 0.000 0.976 170 T HN 0.995 nan 8.240 nan 0.000 0.535 171 G N 1.351 110.131 108.800 -0.033 0.000 2.268 171 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.240 171 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.240 171 G C -0.283 174.619 174.900 0.003 0.000 1.010 171 G CA -0.147 44.945 45.100 -0.014 0.000 0.618 171 G HN 0.623 nan 8.290 nan 0.000 0.516 172 D N 0.892 121.302 120.400 0.015 0.000 2.399 172 D HA 0.515 5.148 4.640 -0.011 0.000 0.241 172 D C 0.632 176.961 176.300 0.049 0.000 1.133 172 D CA 1.178 55.201 54.000 0.038 0.000 0.890 172 D CB 1.300 42.137 40.800 0.062 0.000 1.201 172 D HN 0.741 nan 8.370 nan 0.000 0.432 173 S N 0.270 116.000 115.700 0.050 0.000 2.541 173 S HA 0.656 5.119 4.470 -0.011 0.000 0.271 173 S C -1.334 173.300 174.600 0.058 0.000 1.133 173 S CA -0.916 57.317 58.200 0.055 0.000 0.876 173 S CB 1.709 64.931 63.200 0.036 0.000 1.105 173 S HN 0.338 nan 8.310 nan 0.000 0.470 174 V N 1.520 121.472 119.914 0.064 0.000 2.962 174 V HA 0.933 5.047 4.120 -0.011 0.000 0.313 174 V C -0.832 175.293 176.094 0.053 0.000 1.099 174 V CA 0.312 62.649 62.300 0.062 0.000 0.971 174 V CB 2.257 34.120 31.823 0.067 0.000 1.028 174 V HN 1.375 nan 8.190 nan 0.000 0.430 175 T N 2.583 117.167 114.554 0.049 0.000 3.032 175 T HA 0.493 4.836 4.350 -0.011 0.000 0.312 175 T C -0.846 173.834 174.700 -0.034 0.000 1.078 175 T CA 0.029 62.120 62.100 -0.014 0.000 1.028 175 T CB 1.499 70.316 68.868 -0.085 0.000 1.091 175 T HN 1.033 nan 8.240 nan 0.000 0.457 176 T N 3.521 118.023 114.554 -0.087 0.000 2.929 176 T HA 0.729 5.072 4.350 -0.011 0.000 0.284 176 T C -1.551 173.034 174.700 -0.192 0.000 1.014 176 T CA -0.307 61.776 62.100 -0.029 0.000 1.051 176 T CB 0.542 69.432 68.868 0.037 0.000 1.028 176 T HN 0.578 nan 8.240 nan 0.000 0.485 177 Y N 0.884 121.249 120.300 0.109 0.000 2.442 177 Y HA 0.592 5.137 4.550 -0.010 0.000 0.344 177 Y C 0.737 176.695 175.900 0.096 0.000 0.976 177 Y CA -0.874 57.300 58.100 0.123 0.000 1.040 177 Y CB 2.333 40.847 38.460 0.091 0.000 1.228 177 Y HN 0.907 nan 8.280 nan 0.000 0.451 178 G N 1.437 110.393 108.800 0.261 0.000 2.491 178 G HA2 0.395 4.348 3.960 -0.011 0.000 0.327 178 G HA3 0.395 4.348 3.960 -0.011 0.000 0.327 178 G C -0.807 174.206 174.900 0.188 0.000 1.189 178 G CA -0.696 44.522 45.100 0.196 0.000 0.956 178 G HN 0.411 nan 8.290 nan 0.000 0.491 179 E N 1.143 121.409 120.200 0.110 0.000 2.414 179 E HA 0.144 4.487 4.350 -0.011 0.000 0.263 179 E C -1.794 174.856 176.600 0.084 0.000 1.000 179 E CA -1.352 55.078 56.400 0.050 0.000 0.914 179 E CB 0.886 30.563 29.700 -0.038 0.000 0.948 179 E HN 0.205 nan 8.360 nan 0.000 0.444 180 P HA 0.011 nan 4.420 nan 0.000 0.269 180 P C -0.671 176.683 177.300 0.089 0.000 1.209 180 P CA -0.045 63.131 63.100 0.126 0.000 0.776 180 P CB 0.324 32.052 31.700 0.047 0.000 0.876 181 W N 1.488 122.711 121.300 -0.128 0.000 2.351 181 W HA 0.301 4.957 4.660 -0.007 0.000 0.311 181 W C 0.743 177.157 176.519 -0.175 0.000 1.168 181 W CA -0.176 57.078 57.345 -0.151 0.000 1.200 181 W CB -0.123 29.212 29.460 -0.207 0.000 1.221 181 W HN 0.287 nan 8.180 nan 0.000 0.519 182 N N 3.074 121.793 118.700 0.032 0.000 2.422 182 N HA 0.135 4.868 4.740 -0.011 0.000 0.264 182 N C 0.213 175.709 175.510 -0.023 0.000 1.063 182 N CA -0.012 53.026 53.050 -0.020 0.000 0.959 182 N CB 0.659 39.126 38.487 -0.035 0.000 1.087 182 N HN 0.268 nan 8.380 nan 0.000 0.483 183 M N 1.788 121.343 119.600 -0.075 0.000 2.631 183 M HA 0.172 4.645 4.480 -0.011 0.000 0.241 183 M C -0.144 176.129 176.300 -0.045 0.000 1.255 183 M CA 0.028 55.276 55.300 -0.087 0.000 0.983 183 M CB -1.945 30.549 32.600 -0.177 0.000 1.580 183 M HN 0.579 nan 8.290 nan 0.000 0.464 184 N N 0.000 118.680 118.700 -0.033 0.000 1.763 184 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 184 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 184 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667