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 2wz8_1_A DATA FIRST_RESID 7 DATA SEQUENCE TINVYEAEDP ANTLGGAAVR QRDNAASGGQ YVGWIGNGSN NYLQFNNVYV DATA SEQUENCE PQAGTYRMVV QFANAEVFXX XXXXXNVVDR YCSISVNGGP EKGHYFFNTR DATA SEQUENCE GWNTYRTDII DVYLNAGNNT IRFYNGTSGS YAPNIDKIAI AA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.726 174.700 0.044 0.000 1.109 7 T CA 0.000 62.126 62.100 0.044 0.000 1.349 7 T CB 0.000 68.881 68.868 0.022 0.000 0.612 8 I N 1.134 121.740 120.570 0.060 0.000 3.790 8 I HA 0.511 4.686 4.170 0.009 0.000 0.305 8 I C -0.184 175.952 176.117 0.033 0.000 1.253 8 I CA 0.355 61.693 61.300 0.063 0.000 1.355 8 I CB 0.348 38.411 38.000 0.104 0.000 1.137 8 I HN 0.325 nan 8.210 nan 0.000 0.435 9 N N 0.383 119.087 118.700 0.006 0.000 2.555 9 N HA 0.354 5.099 4.740 0.009 0.000 0.265 9 N C -1.608 173.756 175.510 -0.244 0.000 1.135 9 N CA -0.278 52.684 53.050 -0.146 0.000 0.925 9 N CB 3.165 41.603 38.487 -0.080 0.000 1.662 9 N HN -0.139 nan 8.380 nan 0.000 0.489 10 V N 2.200 121.861 119.914 -0.422 0.000 2.513 10 V HA 0.558 4.683 4.120 0.009 0.000 0.299 10 V C -1.222 174.532 176.094 -0.567 0.000 1.035 10 V CA -0.477 61.633 62.300 -0.316 0.000 0.889 10 V CB 1.079 32.816 31.823 -0.142 0.000 0.988 10 V HN 0.538 nan 8.190 nan 0.000 0.440 11 Y N 1.729 122.063 120.300 0.056 0.000 2.346 11 Y HA 0.458 5.013 4.550 0.009 0.000 0.332 11 Y C 0.353 176.397 175.900 0.241 0.000 0.985 11 Y CA -0.918 57.275 58.100 0.156 0.000 1.112 11 Y CB 1.404 40.002 38.460 0.230 0.000 1.170 11 Y HN 0.511 nan 8.280 nan 0.000 0.447 12 E N 1.561 121.935 120.200 0.291 0.000 2.373 12 E HA 0.175 4.530 4.350 0.009 0.000 0.267 12 E C 0.710 177.464 176.600 0.257 0.000 1.032 12 E CA 0.188 56.716 56.400 0.213 0.000 0.889 12 E CB 1.617 31.371 29.700 0.090 0.000 0.984 12 E HN 0.899 nan 8.360 nan 0.000 0.425 13 A N 3.837 126.771 122.820 0.189 0.000 1.940 13 A HA -0.207 4.119 4.320 0.009 0.000 0.219 13 A C 1.610 179.087 177.584 -0.178 0.000 1.176 13 A CA 1.642 53.647 52.037 -0.053 0.000 0.631 13 A CB -0.298 18.711 19.000 0.014 0.000 0.814 13 A HN 0.641 nan 8.150 nan 0.000 0.446 14 E N 0.605 120.760 120.200 -0.073 0.000 2.502 14 E HA -0.070 4.286 4.350 0.009 0.000 0.194 14 E C -0.313 176.250 176.600 -0.062 0.000 1.062 14 E CA 0.084 56.433 56.400 -0.086 0.000 0.867 14 E CB -0.641 29.016 29.700 -0.072 0.000 0.888 14 E HN 0.481 nan 8.360 nan 0.000 0.510 15 D N 3.437 123.819 120.400 -0.030 0.000 2.583 15 D HA -0.072 4.573 4.640 0.009 0.000 0.232 15 D C -1.253 175.033 176.300 -0.022 0.000 1.128 15 D CA -1.252 52.752 54.000 0.007 0.000 0.859 15 D CB 1.288 42.138 40.800 0.083 0.000 1.169 15 D HN 0.003 nan 8.370 nan 0.000 0.481 16 P HA -0.026 nan 4.420 nan 0.000 0.237 16 P C 0.712 178.006 177.300 -0.011 0.000 1.178 16 P CA 0.406 63.494 63.100 -0.020 0.000 0.766 16 P CB 0.175 31.866 31.700 -0.014 0.000 0.876 17 A N -0.542 122.283 122.820 0.009 0.000 2.119 17 A HA -0.042 4.283 4.320 0.009 0.000 0.217 17 A C 1.190 178.777 177.584 0.005 0.000 1.153 17 A CA 0.538 52.588 52.037 0.022 0.000 0.692 17 A CB -0.791 18.244 19.000 0.058 0.000 0.799 17 A HN 0.205 nan 8.150 nan 0.000 0.458 18 N N 0.369 119.048 118.700 -0.035 0.000 2.424 18 N HA 0.281 5.026 4.740 0.009 0.000 0.257 18 N C -0.555 174.921 175.510 -0.056 0.000 1.250 18 N CA 0.410 53.410 53.050 -0.083 0.000 0.946 18 N CB 0.479 38.820 38.487 -0.245 0.000 1.175 18 N HN 0.094 nan 8.380 nan 0.000 0.477 19 T N 1.386 115.928 114.554 -0.021 0.000 2.771 19 T HA 0.474 4.830 4.350 0.009 0.000 0.281 19 T C -0.210 174.455 174.700 -0.058 0.000 0.982 19 T CA -0.484 61.620 62.100 0.008 0.000 0.978 19 T CB 0.644 69.591 68.868 0.130 0.000 0.930 19 T HN 0.092 nan 8.240 nan 0.000 0.447 20 L N 3.141 124.267 121.223 -0.162 0.000 2.305 20 L HA 0.643 4.988 4.340 0.009 0.000 0.284 20 L C 0.754 177.359 176.870 -0.443 0.000 1.013 20 L CA -0.175 54.500 54.840 -0.274 0.000 0.819 20 L CB 1.483 43.439 42.059 -0.172 0.000 1.227 20 L HN 0.808 nan 8.230 nan 0.000 0.417 21 G N 1.080 109.348 108.800 -0.886 0.000 2.389 21 G HA2 0.548 4.513 3.960 0.009 0.000 0.317 21 G HA3 0.548 4.513 3.960 0.009 0.000 0.317 21 G C 0.398 175.084 174.900 -0.357 0.000 1.137 21 G CA 0.219 44.830 45.100 -0.816 0.000 0.870 21 G HN 0.960 nan 8.290 nan 0.000 0.496 22 G N 0.918 109.609 108.800 -0.180 0.000 2.583 22 G HA2 0.065 4.030 3.960 0.009 0.000 0.292 22 G HA3 0.065 4.030 3.960 0.009 0.000 0.292 22 G C 1.485 176.350 174.900 -0.058 0.000 1.203 22 G CA 1.164 46.218 45.100 -0.076 0.000 0.987 22 G HN 1.865 nan 8.290 nan 0.000 0.554 23 A N 0.521 123.338 122.820 -0.005 0.000 2.208 23 A HA 0.664 4.989 4.320 0.009 0.000 0.209 23 A C 1.726 179.355 177.584 0.074 0.000 1.161 23 A CA 1.762 53.811 52.037 0.021 0.000 0.782 23 A CB -0.723 18.314 19.000 0.061 0.000 0.816 23 A HN 2.402 nan 8.150 nan 0.000 0.477 24 A N -0.273 122.577 122.820 0.051 0.000 2.498 24 A HA 0.502 4.827 4.320 0.009 0.000 0.239 24 A C -0.196 177.398 177.584 0.016 0.000 1.068 24 A CA 0.248 52.329 52.037 0.073 0.000 0.766 24 A CB 0.227 19.229 19.000 0.003 0.000 1.003 24 A HN 0.570 nan 8.150 nan 0.000 0.497 25 V N 3.477 123.417 119.914 0.043 0.000 2.932 25 V HA 0.325 4.450 4.120 0.009 0.000 0.307 25 V C -0.081 175.960 176.094 -0.088 0.000 1.147 25 V CA -0.783 61.507 62.300 -0.018 0.000 0.951 25 V CB 2.201 34.032 31.823 0.012 0.000 1.031 25 V HN 1.024 nan 8.190 nan 0.000 0.426 26 R N 3.222 123.644 120.500 -0.130 0.000 2.389 26 R HA 0.518 4.863 4.340 0.009 0.000 0.295 26 R C -0.620 175.530 176.300 -0.250 0.000 1.075 26 R CA -0.141 55.837 56.100 -0.202 0.000 1.005 26 R CB 0.580 30.792 30.300 -0.146 0.000 0.987 26 R HN 0.633 nan 8.270 nan 0.000 0.452 27 Q N 0.840 120.363 119.800 -0.462 0.000 2.389 27 Q HA 0.327 4.673 4.340 0.009 0.000 0.277 27 Q C -0.840 174.944 176.000 -0.361 0.000 1.082 27 Q CA -1.017 54.528 55.803 -0.430 0.000 0.810 27 Q CB 2.608 31.039 28.738 -0.511 0.000 1.374 27 Q HN 0.292 nan 8.270 nan 0.000 0.422 28 R N 0.964 121.402 120.500 -0.103 0.000 2.441 28 R HA 0.436 4.781 4.340 0.009 0.000 0.284 28 R C -0.779 175.624 176.300 0.172 0.000 1.070 28 R CA -0.430 55.681 56.100 0.018 0.000 1.047 28 R CB 0.439 30.750 30.300 0.018 0.000 1.016 28 R HN 0.656 nan 8.270 nan 0.000 0.477 29 D N 0.187 120.713 120.400 0.209 0.000 2.613 29 D HA 0.193 4.839 4.640 0.009 0.000 0.230 29 D C -0.040 176.346 176.300 0.142 0.000 1.365 29 D CA -0.553 53.594 54.000 0.245 0.000 0.976 29 D CB 0.939 41.983 40.800 0.407 0.000 1.415 29 D HN 0.488 nan 8.370 nan 0.000 0.589 30 N N 1.598 120.360 118.700 0.104 0.000 2.443 30 N HA -0.090 4.655 4.740 0.009 0.000 0.184 30 N C 1.478 177.024 175.510 0.060 0.000 1.037 30 N CA 0.984 54.072 53.050 0.064 0.000 0.896 30 N CB 0.317 38.835 38.487 0.052 0.000 0.959 30 N HN 0.397 nan 8.380 nan 0.000 0.442 31 A N 0.247 123.130 122.820 0.105 0.000 2.169 31 A HA 0.412 4.738 4.320 0.009 0.000 0.212 31 A C 1.020 178.623 177.584 0.032 0.000 1.153 31 A CA 0.109 52.220 52.037 0.124 0.000 0.756 31 A CB 0.044 19.177 19.000 0.222 0.000 0.813 31 A HN 0.278 nan 8.150 nan 0.000 0.471 32 A N -0.256 122.498 122.820 -0.110 0.000 2.302 32 A HA 0.546 4.872 4.320 0.009 0.000 0.285 32 A C 0.625 178.067 177.584 -0.238 0.000 1.105 32 A CA 0.008 51.757 52.037 -0.480 0.000 0.816 32 A CB 0.176 18.915 19.000 -0.435 0.000 1.067 32 A HN 0.418 nan 8.150 nan 0.000 0.489 33 S N 0.477 116.021 115.700 -0.259 0.000 2.544 33 S HA 0.380 4.855 4.470 0.009 0.000 0.290 33 S C 1.488 176.041 174.600 -0.078 0.000 1.276 33 S CA 1.182 59.308 58.200 -0.123 0.000 1.075 33 S CB -0.417 62.725 63.200 -0.097 0.000 0.849 33 S HN 2.444 nan 8.310 nan 0.000 0.494 34 G N 3.384 112.156 108.800 -0.046 0.000 2.184 34 G HA2 -0.171 3.795 3.960 0.009 0.000 0.264 34 G HA3 -0.171 3.795 3.960 0.009 0.000 0.264 34 G C 1.229 176.116 174.900 -0.022 0.000 0.975 34 G CA 0.594 45.677 45.100 -0.028 0.000 0.642 34 G HN 2.232 nan 8.290 nan 0.000 0.536 35 G N -1.558 107.228 108.800 -0.024 0.000 2.155 35 G HA2 -0.149 3.816 3.960 0.009 0.000 0.257 35 G HA3 -0.149 3.816 3.960 0.009 0.000 0.257 35 G C 0.066 174.978 174.900 0.019 0.000 0.983 35 G CA 1.580 46.681 45.100 0.001 0.000 0.676 35 G HN 1.379 nan 8.290 nan 0.000 0.528 36 Q N -1.691 118.114 119.800 0.008 0.000 2.511 36 Q HA 0.695 5.040 4.340 0.009 0.000 0.289 36 Q C -0.644 175.394 176.000 0.064 0.000 1.021 36 Q CA -1.046 54.760 55.803 0.005 0.000 0.785 36 Q CB 2.183 30.884 28.738 -0.063 0.000 1.472 36 Q HN 0.760 nan 8.270 nan 0.000 0.411 37 Y N -3.200 117.087 120.300 -0.022 0.000 2.689 37 Y HA 0.817 5.372 4.550 0.008 0.000 0.333 37 Y C -1.523 174.377 175.900 0.001 0.000 1.190 37 Y CA -1.216 56.880 58.100 -0.007 0.000 1.063 37 Y CB 0.863 39.364 38.460 0.069 0.000 1.294 37 Y HN 0.307 nan 8.280 nan 0.000 0.466 38 V N 1.892 121.844 119.914 0.062 0.000 2.417 38 V HA 0.809 4.935 4.120 0.009 0.000 0.291 38 V C 0.242 176.429 176.094 0.155 0.000 1.024 38 V CA 0.067 62.347 62.300 -0.033 0.000 0.861 38 V CB 0.892 32.681 31.823 -0.058 0.000 0.985 38 V HN 1.133 nan 8.190 nan 0.000 0.436 39 G N 1.794 110.645 108.800 0.086 0.000 2.735 39 G HA2 0.565 4.530 3.960 0.009 0.000 0.301 39 G HA3 0.565 4.530 3.960 0.009 0.000 0.301 39 G C -0.983 173.974 174.900 0.096 0.000 1.279 39 G CA -0.749 44.402 45.100 0.084 0.000 1.019 39 G HN 0.851 nan 8.290 nan 0.000 0.497 40 W N -1.412 119.907 121.300 0.033 0.000 5.361 40 W HA -0.164 4.500 4.660 0.006 0.000 0.385 40 W C 0.065 176.701 176.519 0.195 0.000 1.458 40 W CA -0.206 57.180 57.345 0.067 0.000 0.922 40 W CB -1.739 27.728 29.460 0.012 0.000 2.606 40 W HN 0.262 nan 8.180 nan 0.000 1.450 41 I N 1.700 122.434 120.570 0.273 0.000 2.322 41 I HA 0.605 4.781 4.170 0.009 0.000 0.292 41 I C 1.233 177.553 176.117 0.338 0.000 1.060 41 I CA 0.946 62.409 61.300 0.272 0.000 1.309 41 I CB -0.035 38.080 38.000 0.191 0.000 1.415 41 I HN 0.183 nan 8.210 nan 0.000 0.492 42 G N 4.657 113.623 108.800 0.276 0.000 2.302 42 G HA2 -0.049 3.917 3.960 0.009 0.000 0.276 42 G HA3 -0.049 3.917 3.960 0.009 0.000 0.276 42 G C -0.142 174.688 174.900 -0.117 0.000 1.316 42 G CA -0.452 44.684 45.100 0.061 0.000 0.988 42 G HN 0.632 nan 8.290 nan 0.000 0.479 43 N N -0.459 117.999 118.700 -0.403 0.000 2.740 43 N HA 0.378 5.123 4.740 0.009 0.000 0.248 43 N C 0.324 175.806 175.510 -0.046 0.000 1.062 43 N CA 2.948 55.828 53.050 -0.282 0.000 0.704 43 N CB -0.943 37.378 38.487 -0.277 0.000 0.968 43 N HN 2.723 nan 8.380 nan 0.000 0.547 44 G N -2.418 106.390 108.800 0.012 0.000 2.764 44 G HA2 0.051 4.017 3.960 0.009 0.000 0.678 44 G HA3 0.051 4.017 3.960 0.009 0.000 0.678 44 G C 0.385 175.362 174.900 0.129 0.000 1.341 44 G CA -0.033 45.108 45.100 0.068 0.000 0.836 44 G HN 0.291 nan 8.290 nan 0.000 0.632 45 S N 0.689 116.465 115.700 0.126 0.000 2.507 45 S HA -0.089 4.387 4.470 0.009 0.000 0.235 45 S C 2.194 176.875 174.600 0.135 0.000 0.988 45 S CA 1.109 59.376 58.200 0.111 0.000 0.944 45 S CB -0.132 63.037 63.200 -0.052 0.000 0.762 45 S HN 0.620 nan 8.310 nan 0.000 0.526 46 N N 2.332 121.117 118.700 0.141 0.000 2.309 46 N HA -0.027 4.719 4.740 0.009 0.000 0.182 46 N C -0.075 175.540 175.510 0.175 0.000 1.018 46 N CA 0.708 53.864 53.050 0.176 0.000 0.876 46 N CB -0.371 38.169 38.487 0.088 0.000 0.972 46 N HN 0.526 nan 8.380 nan 0.000 0.434 47 N N 0.496 119.296 118.700 0.167 0.000 3.234 47 N HA 0.106 4.851 4.740 0.009 0.000 0.272 47 N C -0.933 174.682 175.510 0.176 0.000 1.254 47 N CA -0.465 52.650 53.050 0.108 0.000 1.087 47 N CB 0.097 38.677 38.487 0.155 0.000 1.356 47 N HN 0.280 nan 8.380 nan 0.000 0.511 48 Y N -0.729 119.642 120.300 0.119 0.000 2.587 48 Y HA 0.748 5.304 4.550 0.010 0.000 0.337 48 Y C -1.023 174.947 175.900 0.117 0.000 1.065 48 Y CA -1.890 56.305 58.100 0.157 0.000 1.126 48 Y CB 0.822 39.361 38.460 0.131 0.000 1.279 48 Y HN -0.002 nan 8.280 nan 0.000 0.489 49 L N 2.838 124.290 121.223 0.383 0.000 2.325 49 L HA 0.507 4.852 4.340 0.009 0.000 0.281 49 L C -1.041 176.054 176.870 0.375 0.000 1.004 49 L CA -0.646 54.324 54.840 0.216 0.000 0.823 49 L CB 1.685 43.785 42.059 0.067 0.000 1.236 49 L HN 0.893 nan 8.230 nan 0.000 0.415 50 Q N 4.229 124.197 119.800 0.281 0.000 2.333 50 Q HA 0.448 4.793 4.340 0.009 0.000 0.268 50 Q C -1.613 174.426 176.000 0.064 0.000 1.007 50 Q CA -0.579 55.378 55.803 0.257 0.000 0.810 50 Q CB 1.130 30.027 28.738 0.265 0.000 1.264 50 Q HN 0.639 nan 8.270 nan 0.000 0.452 51 F N 3.104 123.140 119.950 0.143 0.000 2.445 51 F HA 0.294 4.827 4.527 0.009 0.000 0.359 51 F C 0.512 176.306 175.800 -0.010 0.000 1.101 51 F CA -0.326 57.700 58.000 0.043 0.000 1.177 51 F CB 0.665 39.666 39.000 0.002 0.000 1.110 51 F HN 0.436 nan 8.300 nan 0.000 0.522 52 N N 2.827 121.596 118.700 0.114 0.000 2.456 52 N HA 0.212 4.957 4.740 0.009 0.000 0.296 52 N C -0.442 175.084 175.510 0.026 0.000 1.102 52 N CA -0.723 52.365 53.050 0.063 0.000 0.924 52 N CB 1.096 39.614 38.487 0.052 0.000 1.186 52 N HN 0.592 nan 8.380 nan 0.000 0.492 53 N N -1.149 117.559 118.700 0.013 0.000 2.746 53 N HA -0.159 4.587 4.740 0.009 0.000 0.250 53 N C -1.131 174.355 175.510 -0.040 0.000 1.055 53 N CA 0.026 53.095 53.050 0.031 0.000 0.699 53 N CB -0.962 37.575 38.487 0.083 0.000 0.919 53 N HN 0.198 nan 8.380 nan 0.000 0.548 54 V N 1.680 121.481 119.914 -0.188 0.000 2.387 54 V HA 0.076 4.202 4.120 0.009 0.000 0.260 54 V C 0.093 176.134 176.094 -0.089 0.000 1.054 54 V CA -0.071 62.005 62.300 -0.373 0.000 0.967 54 V CB -0.205 31.343 31.823 -0.459 0.000 1.036 54 V HN 0.258 nan 8.190 nan 0.000 0.481 55 Y N 6.232 126.521 120.300 -0.018 0.000 2.328 55 Y HA 0.628 5.184 4.550 0.009 0.000 0.337 55 Y C -0.052 175.814 175.900 -0.057 0.000 1.008 55 Y CA -0.592 57.501 58.100 -0.011 0.000 1.129 55 Y CB 1.604 40.095 38.460 0.052 0.000 1.185 55 Y HN 0.514 nan 8.280 nan 0.000 0.476 56 V N 4.687 124.212 119.914 -0.649 0.000 2.962 56 V HA 0.604 4.730 4.120 0.009 0.000 0.313 56 V C -2.628 173.109 176.094 -0.595 0.000 1.099 56 V CA -2.142 59.862 62.300 -0.494 0.000 0.971 56 V CB 2.114 33.555 31.823 -0.637 0.000 1.028 56 V HN 0.637 nan 8.190 nan 0.000 0.430 57 P HA 0.125 nan 4.420 nan 0.000 0.235 57 P C -0.096 177.174 177.300 -0.049 0.000 1.177 57 P CA 0.791 63.848 63.100 -0.071 0.000 0.785 57 P CB 0.538 32.293 31.700 0.093 0.000 0.885 58 Q N -0.354 119.443 119.800 -0.005 0.000 2.347 58 Q HA 0.558 4.903 4.340 0.009 0.000 0.271 58 Q C -0.626 175.398 176.000 0.039 0.000 1.064 58 Q CA -0.864 54.959 55.803 0.033 0.000 0.800 58 Q CB 3.007 31.784 28.738 0.065 0.000 1.304 58 Q HN -0.046 nan 8.270 nan 0.000 0.438 59 A N 0.904 123.714 122.820 -0.016 0.000 2.477 59 A HA 0.685 5.010 4.320 0.009 0.000 0.246 59 A C 0.505 178.012 177.584 -0.128 0.000 1.078 59 A CA 1.092 53.080 52.037 -0.081 0.000 0.770 59 A CB 0.105 19.107 19.000 0.003 0.000 1.011 59 A HN 0.821 nan 8.150 nan 0.000 0.494 60 G N 0.068 108.617 108.800 -0.418 0.000 2.341 60 G HA2 0.433 4.398 3.960 0.009 0.000 0.293 60 G HA3 0.433 4.398 3.960 0.009 0.000 0.293 60 G C -0.711 173.920 174.900 -0.449 0.000 1.298 60 G CA -0.273 44.594 45.100 -0.388 0.000 0.868 60 G HN 0.864 nan 8.290 nan 0.000 0.540 61 T N 0.963 115.383 114.554 -0.223 0.000 2.817 61 T HA 0.615 4.970 4.350 0.009 0.000 0.293 61 T C -0.897 173.633 174.700 -0.283 0.000 0.964 61 T CA 0.461 62.515 62.100 -0.077 0.000 1.085 61 T CB 0.458 69.355 68.868 0.049 0.000 0.921 61 T HN 0.355 nan 8.240 nan 0.000 0.502 62 Y N 0.930 121.191 120.300 -0.065 0.000 2.598 62 Y HA 0.525 5.081 4.550 0.009 0.000 0.340 62 Y C 0.821 176.705 175.900 -0.027 0.000 1.038 62 Y CA -1.396 56.675 58.100 -0.048 0.000 1.100 62 Y CB 1.565 39.988 38.460 -0.063 0.000 1.281 62 Y HN 0.326 nan 8.280 nan 0.000 0.488 63 R N 2.136 122.722 120.500 0.143 0.000 2.229 63 R HA 0.385 4.731 4.340 0.009 0.000 0.328 63 R C -0.866 175.488 176.300 0.091 0.000 1.009 63 R CA -0.496 55.655 56.100 0.085 0.000 0.864 63 R CB 1.085 31.420 30.300 0.060 0.000 1.085 63 R HN 0.626 nan 8.270 nan 0.000 0.453 64 M N 4.373 124.005 119.600 0.054 0.000 2.061 64 M HA 0.234 4.719 4.480 0.009 0.000 0.346 64 M C -1.186 175.146 176.300 0.053 0.000 1.112 64 M CA -0.690 54.636 55.300 0.042 0.000 1.021 64 M CB 1.121 33.728 32.600 0.012 0.000 1.530 64 M HN 0.252 nan 8.290 nan 0.000 0.437 65 V N 6.403 126.360 119.914 0.073 0.000 2.385 65 V HA 0.289 4.415 4.120 0.009 0.000 0.269 65 V C -0.226 175.944 176.094 0.128 0.000 1.043 65 V CA -0.634 61.727 62.300 0.102 0.000 0.906 65 V CB 0.961 32.841 31.823 0.096 0.000 0.995 65 V HN 0.633 nan 8.190 nan 0.000 0.467 66 V N 5.407 125.439 119.914 0.197 0.000 2.370 66 V HA 0.368 4.493 4.120 0.009 0.000 0.279 66 V C 0.043 176.351 176.094 0.357 0.000 1.029 66 V CA -0.478 61.974 62.300 0.253 0.000 0.870 66 V CB 1.458 33.495 31.823 0.356 0.000 0.984 66 V HN 0.947 nan 8.190 nan 0.000 0.451 67 Q N 4.911 124.859 119.800 0.248 0.000 2.290 67 Q HA 0.686 5.031 4.340 0.009 0.000 0.259 67 Q C -1.189 174.967 176.000 0.260 0.000 0.941 67 Q CA -0.479 55.453 55.803 0.215 0.000 0.912 67 Q CB 1.244 30.043 28.738 0.102 0.000 1.244 67 Q HN 0.745 nan 8.270 nan 0.000 0.441 68 F N 1.154 121.170 119.950 0.110 0.000 2.686 68 F HA 0.906 5.439 4.527 0.010 0.000 0.311 68 F C -1.845 173.947 175.800 -0.013 0.000 1.128 68 F CA -1.159 56.858 58.000 0.029 0.000 0.946 68 F CB 0.923 39.794 39.000 -0.216 0.000 1.336 68 F HN 0.471 nan 8.300 nan 0.000 0.457 69 A N 2.054 124.814 122.820 -0.101 0.000 2.386 69 A HA 0.751 5.076 4.320 0.009 0.000 0.311 69 A C -1.742 175.784 177.584 -0.098 0.000 1.068 69 A CA -0.691 51.117 52.037 -0.382 0.000 0.743 69 A CB 1.449 20.010 19.000 -0.732 0.000 1.258 69 A HN 0.964 nan 8.150 nan 0.000 0.429 70 N N 0.464 118.979 118.700 -0.309 0.000 2.655 70 N HA 0.484 5.229 4.740 0.009 0.000 0.277 70 N C -0.681 174.369 175.510 -0.767 0.000 1.177 70 N CA 0.386 53.207 53.050 -0.382 0.000 0.882 70 N CB 1.671 40.179 38.487 0.035 0.000 1.481 70 N HN 0.789 nan 8.380 nan 0.000 0.547 71 A N 2.771 124.562 122.820 -1.715 0.000 2.637 71 A HA 0.234 4.559 4.320 0.009 0.000 0.293 71 A C 0.385 177.645 177.584 -0.539 0.000 1.216 71 A CA -0.439 50.877 52.037 -1.202 0.000 0.956 71 A CB -0.246 17.800 19.000 -1.590 0.000 1.174 71 A HN 0.647 nan 8.150 nan 0.000 0.525 72 E N 0.815 120.886 120.200 -0.215 0.000 2.414 72 E HA 0.307 4.662 4.350 0.009 0.000 0.263 72 E C -0.171 176.469 176.600 0.066 0.000 1.000 72 E CA 0.124 56.605 56.400 0.135 0.000 0.914 72 E CB 0.738 30.564 29.700 0.209 0.000 0.948 72 E HN 0.465 nan 8.360 nan 0.000 0.444 73 V N 0.037 120.012 119.914 0.103 0.000 3.001 73 V HA 0.867 4.992 4.120 0.009 0.000 0.314 73 V C -0.124 176.022 176.094 0.086 0.000 1.099 73 V CA -0.543 61.800 62.300 0.072 0.000 0.989 73 V CB 1.025 32.881 31.823 0.054 0.000 1.040 73 V HN 0.600 nan 8.190 nan 0.000 0.434 83 V N -0.489 119.434 119.914 0.016 0.000 2.775 83 V HA 0.911 5.036 4.120 0.009 0.000 0.299 83 V C 0.849 176.968 176.094 0.041 0.000 1.062 83 V CA -0.108 62.204 62.300 0.019 0.000 1.063 83 V CB 0.965 32.792 31.823 0.006 0.000 0.994 83 V HN 1.565 nan 8.190 nan 0.000 0.483 84 V N 0.024 119.973 119.914 0.059 0.000 3.040 84 V HA 0.686 4.812 4.120 0.009 0.000 0.312 84 V C -0.606 175.564 176.094 0.125 0.000 1.115 84 V CA -0.801 61.552 62.300 0.088 0.000 0.998 84 V CB 1.795 33.677 31.823 0.099 0.000 1.042 84 V HN 0.861 nan 8.190 nan 0.000 0.433 85 D N 1.405 121.901 120.400 0.161 0.000 2.339 85 D HA 0.458 5.104 4.640 0.009 0.000 0.245 85 D C -0.093 176.363 176.300 0.260 0.000 1.115 85 D CA 0.086 54.223 54.000 0.230 0.000 0.917 85 D CB 0.840 41.808 40.800 0.280 0.000 1.192 85 D HN 0.541 nan 8.370 nan 0.000 0.428 86 R N 1.093 121.747 120.500 0.258 0.000 2.445 86 R HA 0.260 4.606 4.340 0.009 0.000 0.308 86 R C -0.830 175.617 176.300 0.246 0.000 0.961 86 R CA -0.846 55.399 56.100 0.242 0.000 0.862 86 R CB 1.351 31.759 30.300 0.181 0.000 1.144 86 R HN 0.455 nan 8.270 nan 0.000 0.447 87 Y N 2.131 122.448 120.300 0.028 0.000 2.299 87 Y HA 0.295 4.850 4.550 0.009 0.000 0.326 87 Y C -0.512 175.357 175.900 -0.053 0.000 1.164 87 Y CA -0.213 57.764 58.100 -0.205 0.000 1.234 87 Y CB 1.021 39.240 38.460 -0.402 0.000 1.219 87 Y HN 0.563 nan 8.280 nan 0.000 0.497 88 C N 4.604 123.569 119.300 -0.557 0.000 2.698 88 C HA 0.654 5.120 4.460 0.009 0.000 0.309 88 C C -0.830 173.706 174.990 -0.756 0.000 1.186 88 C CA -0.499 58.282 59.018 -0.395 0.000 1.474 88 C CB 0.685 28.441 27.740 0.027 0.000 2.020 88 C HN 0.919 nan 8.230 nan 0.000 0.474 89 S N 4.215 119.539 115.700 -0.626 0.000 2.525 89 S HA 0.663 5.138 4.470 0.009 0.000 0.278 89 S C -0.627 173.619 174.600 -0.589 0.000 1.234 89 S CA -0.253 57.529 58.200 -0.697 0.000 1.058 89 S CB 0.519 63.005 63.200 -1.190 0.000 0.983 89 S HN 0.586 nan 8.310 nan 0.000 0.495 90 I N 2.287 122.601 120.570 -0.427 0.000 2.418 90 I HA 0.355 4.530 4.170 0.009 0.000 0.287 90 I C -0.184 175.813 176.117 -0.200 0.000 1.008 90 I CA -0.335 60.715 61.300 -0.417 0.000 1.104 90 I CB 1.936 39.632 38.000 -0.506 0.000 1.264 90 I HN 0.488 nan 8.210 nan 0.000 0.438 91 S N 6.004 121.653 115.700 -0.086 0.000 2.498 91 S HA 0.610 5.085 4.470 0.009 0.000 0.317 91 S C -0.748 173.833 174.600 -0.033 0.000 1.090 91 S CA -0.500 57.700 58.200 0.001 0.000 1.089 91 S CB 1.173 64.441 63.200 0.114 0.000 0.997 91 S HN 0.310 nan 8.310 nan 0.000 0.470 92 V N 6.083 125.979 119.914 -0.030 0.000 2.370 92 V HA 0.399 4.525 4.120 0.009 0.000 0.279 92 V C 0.422 176.515 176.094 -0.002 0.000 1.029 92 V CA -0.589 61.699 62.300 -0.021 0.000 0.870 92 V CB 0.447 32.263 31.823 -0.011 0.000 0.984 92 V HN 1.139 nan 8.190 nan 0.000 0.451 93 N N 3.866 122.563 118.700 -0.006 0.000 2.721 93 N HA -0.222 4.523 4.740 0.009 0.000 0.249 93 N C 1.071 176.576 175.510 -0.008 0.000 1.072 93 N CA 0.577 53.625 53.050 -0.003 0.000 0.710 93 N CB -0.892 37.600 38.487 0.008 0.000 0.993 93 N HN 1.382 nan 8.380 nan 0.000 0.547 94 G N -2.105 106.683 108.800 -0.019 0.000 2.168 94 G HA2 -0.270 3.695 3.960 0.009 0.000 0.263 94 G HA3 -0.270 3.695 3.960 0.009 0.000 0.263 94 G C 0.609 175.499 174.900 -0.016 0.000 0.977 94 G CA 0.373 45.455 45.100 -0.031 0.000 0.659 94 G HN 0.811 nan 8.290 nan 0.000 0.533 95 G N 0.212 109.011 108.800 -0.002 0.000 2.653 95 G HA2 0.598 4.563 3.960 0.009 0.000 0.265 95 G HA3 0.598 4.563 3.960 0.009 0.000 0.265 95 G C -1.372 173.537 174.900 0.015 0.000 1.237 95 G CA -0.243 44.860 45.100 0.005 0.000 0.946 95 G HN 0.325 nan 8.290 nan 0.000 0.522 96 P HA 0.151 nan 4.420 nan 0.000 0.268 96 P C -0.134 177.185 177.300 0.031 0.000 1.205 96 P CA -0.167 62.949 63.100 0.026 0.000 0.771 96 P CB 0.683 32.391 31.700 0.014 0.000 0.858 97 E N 2.011 122.246 120.200 0.059 0.000 2.384 97 E HA 0.111 4.467 4.350 0.009 0.000 0.266 97 E C -0.217 176.373 176.600 -0.016 0.000 1.012 97 E CA -0.483 55.931 56.400 0.023 0.000 0.901 97 E CB 0.625 30.343 29.700 0.030 0.000 0.967 97 E HN 0.277 nan 8.360 nan 0.000 0.435 98 K N 2.997 123.355 120.400 -0.071 0.000 2.293 98 K HA 0.316 4.641 4.320 0.009 0.000 0.267 98 K C -0.386 176.127 176.600 -0.145 0.000 1.010 98 K CA -0.655 55.589 56.287 -0.072 0.000 0.875 98 K CB 1.211 33.668 32.500 -0.072 0.000 1.106 98 K HN 0.732 nan 8.250 nan 0.000 0.450 99 G N 2.528 111.269 108.800 -0.099 0.000 2.415 99 G HA2 0.160 4.125 3.960 0.009 0.000 0.269 99 G HA3 0.160 4.125 3.960 0.009 0.000 0.269 99 G C -1.238 173.498 174.900 -0.273 0.000 1.209 99 G CA -0.083 44.842 45.100 -0.291 0.000 0.835 99 G HN 0.735 nan 8.290 nan 0.000 0.534 100 H N 0.207 118.869 119.070 -0.680 0.000 2.759 100 H HA 0.458 5.020 4.556 0.009 0.000 0.354 100 H C -1.548 173.435 175.328 -0.575 0.000 1.074 100 H CA -0.721 55.016 56.048 -0.518 0.000 1.226 100 H CB 1.273 30.682 29.762 -0.588 0.000 1.648 100 H HN 0.458 nan 8.280 nan 0.000 0.529 101 Y N 4.551 124.477 120.300 -0.622 0.000 2.367 101 Y HA 0.247 4.802 4.550 0.009 0.000 0.342 101 Y C -0.616 174.995 175.900 -0.482 0.000 0.979 101 Y CA -0.319 57.599 58.100 -0.304 0.000 1.161 101 Y CB 0.370 38.757 38.460 -0.123 0.000 1.155 101 Y HN 0.485 nan 8.280 nan 0.000 0.503 102 F N 5.056 124.932 119.950 -0.122 0.000 2.411 102 F HA 0.275 4.807 4.527 0.009 0.000 0.350 102 F C 0.288 176.032 175.800 -0.093 0.000 1.114 102 F CA -1.251 56.562 58.000 -0.312 0.000 1.135 102 F CB 0.315 38.913 39.000 -0.671 0.000 1.120 102 F HN 0.364 nan 8.300 nan 0.000 0.495 103 F N 1.226 121.333 119.950 0.262 0.000 2.532 103 F HA 0.155 4.687 4.527 0.008 0.000 0.323 103 F C 0.360 176.340 175.800 0.300 0.000 1.234 103 F CA -1.051 57.097 58.000 0.247 0.000 1.323 103 F CB 0.183 39.304 39.000 0.202 0.000 1.183 103 F HN 0.384 nan 8.300 nan 0.000 0.589 104 N N 0.468 119.446 118.700 0.462 0.000 2.444 104 N HA 0.077 4.823 4.740 0.009 0.000 0.271 104 N C 0.625 176.282 175.510 0.245 0.000 1.069 104 N CA 0.473 53.658 53.050 0.226 0.000 0.965 104 N CB 1.481 40.022 38.487 0.091 0.000 1.092 104 N HN 0.899 nan 8.380 nan 0.000 0.476 105 T N 0.589 115.161 114.554 0.030 0.000 3.081 105 T HA 0.157 4.512 4.350 0.009 0.000 0.250 105 T C 0.831 175.427 174.700 -0.173 0.000 1.100 105 T CA 0.102 62.160 62.100 -0.070 0.000 1.038 105 T CB 0.135 68.839 68.868 -0.272 0.000 0.962 105 T HN 0.794 nan 8.240 nan 0.000 0.516 106 R N -0.408 119.958 120.500 -0.222 0.000 3.922 106 R HA -0.117 4.229 4.340 0.009 0.000 0.447 106 R C 0.484 176.609 176.300 -0.292 0.000 1.035 106 R CA 0.854 56.821 56.100 -0.223 0.000 1.289 106 R CB -1.916 28.310 30.300 -0.123 0.000 1.906 106 R HN 0.686 nan 8.270 nan 0.000 0.540 107 G N -1.916 106.640 108.800 -0.406 0.000 2.759 107 G HA2 0.408 4.374 3.960 0.009 0.000 0.297 107 G HA3 0.408 4.374 3.960 0.009 0.000 0.297 107 G C -0.308 174.271 174.900 -0.535 0.000 1.434 107 G CA -0.746 44.114 45.100 -0.401 0.000 0.980 107 G HN 0.177 nan 8.290 nan 0.000 0.531 108 W N 0.545 121.709 121.300 -0.226 0.000 2.699 108 W HA 0.071 4.734 4.660 0.004 0.000 0.249 108 W C 1.463 177.697 176.519 -0.475 0.000 1.280 108 W CA 0.017 57.164 57.345 -0.330 0.000 1.345 108 W CB 0.419 29.735 29.460 -0.239 0.000 1.128 108 W HN 0.388 nan 8.180 nan 0.000 0.642 109 N N -0.493 118.083 118.700 -0.207 0.000 2.238 109 N HA 0.066 4.812 4.740 0.009 0.000 0.222 109 N C -0.487 174.841 175.510 -0.303 0.000 1.133 109 N CA 0.408 53.331 53.050 -0.211 0.000 0.854 109 N CB 0.601 39.093 38.487 0.010 0.000 1.041 109 N HN -0.163 nan 8.380 nan 0.000 0.510 110 T N 1.198 115.460 114.554 -0.487 0.000 2.788 110 T HA 0.345 4.701 4.350 0.009 0.000 0.296 110 T C -0.707 173.669 174.700 -0.540 0.000 1.009 110 T CA -0.272 61.620 62.100 -0.347 0.000 0.949 110 T CB 0.357 69.077 68.868 -0.246 0.000 0.946 110 T HN -0.001 nan 8.240 nan 0.000 0.453 111 Y N 3.203 123.400 120.300 -0.172 0.000 2.331 111 Y HA 0.585 5.140 4.550 0.009 0.000 0.338 111 Y C 0.925 176.686 175.900 -0.231 0.000 0.976 111 Y CA -1.076 56.883 58.100 -0.236 0.000 1.137 111 Y CB 0.997 39.367 38.460 -0.149 0.000 1.172 111 Y HN 0.286 nan 8.280 nan 0.000 0.478 112 R N 0.634 120.954 120.500 -0.300 0.000 2.960 112 R HA 0.669 5.015 4.340 0.009 0.000 0.249 112 R C -0.600 175.597 176.300 -0.171 0.000 1.192 112 R CA -0.902 55.097 56.100 -0.169 0.000 1.035 112 R CB 1.525 31.825 30.300 -0.000 0.000 1.234 112 R HN 0.692 nan 8.270 nan 0.000 0.493 113 T N -2.304 112.349 114.554 0.164 0.000 2.908 113 T HA 0.600 4.955 4.350 0.009 0.000 0.290 113 T C -0.801 174.229 174.700 0.550 0.000 1.034 113 T CA -0.716 61.583 62.100 0.331 0.000 1.010 113 T CB 2.270 71.273 68.868 0.225 0.000 1.068 113 T HN 0.351 nan 8.240 nan 0.000 0.481 114 D N -0.040 120.673 120.400 0.522 0.000 2.602 114 D HA 0.556 5.202 4.640 0.009 0.000 0.236 114 D C -1.161 175.242 176.300 0.172 0.000 1.209 114 D CA -0.707 53.518 54.000 0.375 0.000 0.831 114 D CB 2.056 43.058 40.800 0.337 0.000 1.478 114 D HN 0.696 nan 8.370 nan 0.000 0.438 115 I N 2.038 122.659 120.570 0.085 0.000 2.441 115 I HA 0.480 4.656 4.170 0.009 0.000 0.295 115 I C -0.319 175.729 176.117 -0.114 0.000 0.994 115 I CA -0.714 60.594 61.300 0.014 0.000 1.144 115 I CB 1.696 39.728 38.000 0.053 0.000 1.314 115 I HN 0.214 nan 8.210 nan 0.000 0.445 116 I N 4.467 124.954 120.570 -0.139 0.000 2.499 116 I HA 0.279 4.454 4.170 0.009 0.000 0.288 116 I C -1.033 175.041 176.117 -0.071 0.000 1.048 116 I CA -0.786 60.397 61.300 -0.194 0.000 1.062 116 I CB 1.979 39.782 38.000 -0.328 0.000 1.238 116 I HN 0.410 nan 8.210 nan 0.000 0.426 117 D N 5.582 125.960 120.400 -0.037 0.000 2.350 117 D HA 0.414 5.059 4.640 0.009 0.000 0.249 117 D C -0.413 175.894 176.300 0.012 0.000 1.119 117 D CA 0.170 54.174 54.000 0.007 0.000 0.886 117 D CB 1.831 42.643 40.800 0.020 0.000 1.195 117 D HN 0.285 nan 8.370 nan 0.000 0.437 118 V N 0.220 120.164 119.914 0.049 0.000 2.789 118 V HA 0.452 4.577 4.120 0.009 0.000 0.311 118 V C -1.165 175.005 176.094 0.128 0.000 1.073 118 V CA -1.137 61.198 62.300 0.058 0.000 0.921 118 V CB 1.576 33.401 31.823 0.003 0.000 1.009 118 V HN 0.396 nan 8.190 nan 0.000 0.426 119 Y N 4.615 124.937 120.300 0.036 0.000 2.341 119 Y HA 0.768 5.323 4.550 0.009 0.000 0.340 119 Y C -0.520 175.410 175.900 0.051 0.000 0.997 119 Y CA -0.478 57.657 58.100 0.060 0.000 1.149 119 Y CB 1.114 39.588 38.460 0.023 0.000 1.171 119 Y HN 0.751 nan 8.280 nan 0.000 0.494 120 L N 5.792 126.790 121.223 -0.375 0.000 2.342 120 L HA 0.478 4.824 4.340 0.009 0.000 0.271 120 L C -0.491 176.171 176.870 -0.347 0.000 1.008 120 L CA -1.210 53.471 54.840 -0.265 0.000 0.818 120 L CB 1.609 43.490 42.059 -0.298 0.000 1.296 120 L HN 0.631 nan 8.230 nan 0.000 0.427 121 N N 0.913 119.515 118.700 -0.162 0.000 2.493 121 N HA 0.372 5.117 4.740 0.009 0.000 0.275 121 N C -0.129 175.284 175.510 -0.163 0.000 1.186 121 N CA -0.397 52.592 53.050 -0.102 0.000 0.978 121 N CB 1.481 39.951 38.487 -0.028 0.000 1.184 121 N HN 0.700 nan 8.380 nan 0.000 0.487 122 A N 0.373 123.118 122.820 -0.125 0.000 2.540 122 A HA 0.480 4.805 4.320 0.009 0.000 0.239 122 A C 1.159 178.607 177.584 -0.226 0.000 1.061 122 A CA 0.851 52.781 52.037 -0.179 0.000 0.758 122 A CB -0.854 18.092 19.000 -0.090 0.000 0.991 122 A HN 0.945 nan 8.150 nan 0.000 0.502 123 G N 2.289 110.815 108.800 -0.456 0.000 2.482 123 G HA2 -0.180 3.785 3.960 0.009 0.000 0.214 123 G HA3 -0.180 3.785 3.960 0.009 0.000 0.214 123 G C -0.291 174.394 174.900 -0.358 0.000 1.271 123 G CA -0.092 44.771 45.100 -0.394 0.000 0.944 123 G HN 1.089 nan 8.290 nan 0.000 0.568 124 N N 1.464 120.140 118.700 -0.040 0.000 2.529 124 N HA 0.481 5.226 4.740 0.009 0.000 0.278 124 N C -0.216 175.266 175.510 -0.047 0.000 1.146 124 N CA -0.236 52.827 53.050 0.020 0.000 0.980 124 N CB 0.513 39.058 38.487 0.096 0.000 1.124 124 N HN 0.559 nan 8.380 nan 0.000 0.458 125 N N -0.055 118.605 118.700 -0.067 0.000 2.321 125 N HA 0.371 5.116 4.740 0.009 0.000 0.290 125 N C -0.993 174.489 175.510 -0.046 0.000 1.212 125 N CA -0.531 52.477 53.050 -0.071 0.000 0.767 125 N CB 2.061 40.475 38.487 -0.121 0.000 1.494 125 N HN 0.501 nan 8.380 nan 0.000 0.479 126 T N -1.628 112.914 114.554 -0.021 0.000 2.888 126 T HA 0.746 5.102 4.350 0.009 0.000 0.284 126 T C -0.147 174.567 174.700 0.023 0.000 1.017 126 T CA -0.623 61.488 62.100 0.017 0.000 1.022 126 T CB 0.750 69.633 68.868 0.025 0.000 1.013 126 T HN 0.334 nan 8.240 nan 0.000 0.465 127 I N 1.864 122.494 120.570 0.100 0.000 2.500 127 I HA 0.457 4.633 4.170 0.009 0.000 0.286 127 I C -0.097 176.180 176.117 0.266 0.000 1.063 127 I CA -0.865 60.498 61.300 0.104 0.000 1.062 127 I CB 2.083 40.113 38.000 0.050 0.000 1.223 127 I HN 0.581 nan 8.210 nan 0.000 0.435 128 R N 5.852 126.433 120.500 0.135 0.000 2.460 128 R HA 0.646 4.992 4.340 0.009 0.000 0.303 128 R C -1.758 174.650 176.300 0.181 0.000 0.968 128 R CA -0.454 55.794 56.100 0.247 0.000 0.889 128 R CB 1.312 31.674 30.300 0.103 0.000 1.123 128 R HN 0.398 nan 8.270 nan 0.000 0.455 129 F N 5.453 125.575 119.950 0.287 0.000 2.444 129 F HA 0.421 4.954 4.527 0.010 0.000 0.342 129 F C -0.510 175.480 175.800 0.316 0.000 1.121 129 F CA -0.464 57.664 58.000 0.213 0.000 0.997 129 F CB 1.342 40.453 39.000 0.184 0.000 1.130 129 F HN 0.507 nan 8.300 nan 0.000 0.454 130 Y N 0.957 121.389 120.300 0.219 0.000 2.689 130 Y HA 0.580 5.135 4.550 0.009 0.000 0.333 130 Y C -1.903 174.080 175.900 0.138 0.000 1.208 130 Y CA -1.438 56.777 58.100 0.191 0.000 1.055 130 Y CB 1.559 40.120 38.460 0.168 0.000 1.304 130 Y HN 0.453 nan 8.280 nan 0.000 0.455 131 N N 0.074 118.920 118.700 0.243 0.000 2.533 131 N HA 0.296 5.041 4.740 0.009 0.000 0.289 131 N C -0.065 175.572 175.510 0.213 0.000 1.103 131 N CA 0.072 53.210 53.050 0.147 0.000 0.877 131 N CB 2.084 40.636 38.487 0.109 0.000 1.419 131 N HN 1.135 nan 8.380 nan 0.000 0.517 132 G N 1.306 110.263 108.800 0.262 0.000 2.813 132 G HA2 -0.034 3.932 3.960 0.009 0.000 0.209 132 G HA3 -0.034 3.932 3.960 0.009 0.000 0.209 132 G C 0.209 175.163 174.900 0.091 0.000 1.150 132 G CA 0.447 45.670 45.100 0.206 0.000 0.785 132 G HN 0.498 nan 8.290 nan 0.000 0.535 133 T N 1.717 116.301 114.554 0.050 0.000 2.761 133 T HA 0.377 4.732 4.350 0.009 0.000 0.296 133 T C 0.744 175.426 174.700 -0.030 0.000 0.934 133 T CA -0.200 61.903 62.100 0.005 0.000 1.091 133 T CB 1.221 70.079 68.868 -0.016 0.000 0.896 133 T HN 0.320 nan 8.240 nan 0.000 0.515 134 S N 2.951 118.640 115.700 -0.017 0.000 2.546 134 S HA 0.343 4.818 4.470 0.009 0.000 0.290 134 S C 1.575 176.152 174.600 -0.039 0.000 1.290 134 S CA 0.021 58.205 58.200 -0.027 0.000 1.069 134 S CB -0.101 63.100 63.200 0.002 0.000 0.846 134 S HN 1.400 nan 8.310 nan 0.000 0.495 135 G N 2.547 111.300 108.800 -0.078 0.000 2.179 135 G HA2 -0.235 3.731 3.960 0.009 0.000 0.260 135 G HA3 -0.235 3.731 3.960 0.009 0.000 0.260 135 G C 0.121 174.987 174.900 -0.057 0.000 0.977 135 G CA 0.192 45.280 45.100 -0.020 0.000 0.641 135 G HN 1.136 nan 8.290 nan 0.000 0.533 136 S N -0.190 115.397 115.700 -0.189 0.000 2.454 136 S HA 0.750 5.225 4.470 0.009 0.000 0.306 136 S C -0.875 173.570 174.600 -0.259 0.000 1.100 136 S CA -0.479 57.668 58.200 -0.089 0.000 1.087 136 S CB 1.265 64.466 63.200 0.000 0.000 1.019 136 S HN 0.329 nan 8.310 nan 0.000 0.480 137 Y N 0.992 121.360 120.300 0.113 0.000 2.446 137 Y HA 0.627 5.184 4.550 0.011 0.000 0.345 137 Y C 0.516 176.463 175.900 0.078 0.000 0.984 137 Y CA -0.933 57.219 58.100 0.086 0.000 1.058 137 Y CB 1.205 39.675 38.460 0.017 0.000 1.220 137 Y HN 0.757 nan 8.280 nan 0.000 0.455 138 A N 4.487 127.430 122.820 0.205 0.000 2.406 138 A HA 0.411 4.737 4.320 0.009 0.000 0.243 138 A C -2.310 175.300 177.584 0.044 0.000 1.082 138 A CA -1.308 50.781 52.037 0.087 0.000 0.786 138 A CB -0.507 18.532 19.000 0.065 0.000 1.029 138 A HN 0.488 nan 8.150 nan 0.000 0.495 139 P HA 0.014 nan 4.420 nan 0.000 0.270 139 P C -0.732 176.552 177.300 -0.027 0.000 1.227 139 P CA -0.360 62.702 63.100 -0.063 0.000 0.788 139 P CB 0.269 31.788 31.700 -0.302 0.000 0.926 140 N N 0.906 119.651 118.700 0.074 0.000 2.497 140 N HA 0.147 4.893 4.740 0.009 0.000 0.268 140 N C -0.090 175.494 175.510 0.124 0.000 1.171 140 N CA 0.168 53.276 53.050 0.096 0.000 0.948 140 N CB -0.086 38.426 38.487 0.041 0.000 1.069 140 N HN 0.272 nan 8.380 nan 0.000 0.460 141 I N 1.628 122.269 120.570 0.119 0.000 2.339 141 I HA 0.100 4.276 4.170 0.009 0.000 0.290 141 I C 1.261 177.474 176.117 0.159 0.000 0.994 141 I CA -0.382 60.955 61.300 0.061 0.000 1.191 141 I CB 1.628 39.536 38.000 -0.153 0.000 1.343 141 I HN 0.452 nan 8.210 nan 0.000 0.458 142 D N 5.570 126.060 120.400 0.150 0.000 2.202 142 D HA 0.036 4.682 4.640 0.009 0.000 0.214 142 D C 0.379 176.723 176.300 0.074 0.000 0.967 142 D CA 1.440 55.474 54.000 0.056 0.000 0.871 142 D CB 0.818 41.523 40.800 -0.158 0.000 1.020 142 D HN 0.702 nan 8.370 nan 0.000 0.474 143 K N -0.805 119.657 120.400 0.102 0.000 2.658 143 K HA 0.416 4.741 4.320 0.009 0.000 0.293 143 K C -1.079 175.579 176.600 0.097 0.000 1.026 143 K CA -0.976 55.400 56.287 0.150 0.000 0.871 143 K CB 1.104 33.657 32.500 0.088 0.000 1.524 143 K HN 0.070 nan 8.250 nan 0.000 0.400 144 I N -2.288 118.311 120.570 0.047 0.000 2.892 144 I HA 0.893 5.069 4.170 0.009 0.000 0.306 144 I C -1.244 174.903 176.117 0.049 0.000 1.078 144 I CA -1.074 60.207 61.300 -0.031 0.000 1.032 144 I CB 2.378 40.207 38.000 -0.285 0.000 1.229 144 I HN 0.816 nan 8.210 nan 0.000 0.435 145 A N 5.353 128.206 122.820 0.055 0.000 2.414 145 A HA 0.820 5.146 4.320 0.009 0.000 0.306 145 A C -1.018 176.613 177.584 0.077 0.000 1.054 145 A CA -0.598 51.479 52.037 0.067 0.000 0.724 145 A CB 1.546 20.572 19.000 0.045 0.000 1.267 145 A HN 0.585 nan 8.150 nan 0.000 0.418 146 I N 1.676 122.304 120.570 0.097 0.000 2.362 146 I HA 0.591 4.767 4.170 0.009 0.000 0.289 146 I C 0.370 176.553 176.117 0.111 0.000 0.994 146 I CA -0.240 61.113 61.300 0.088 0.000 1.158 146 I CB 1.018 39.046 38.000 0.047 0.000 1.315 146 I HN 0.763 nan 8.210 nan 0.000 0.451 147 A N 5.082 127.991 122.820 0.149 0.000 2.343 147 A HA 0.867 5.193 4.320 0.009 0.000 0.316 147 A C 0.129 177.849 177.584 0.226 0.000 1.104 147 A CA -0.488 51.641 52.037 0.152 0.000 0.768 147 A CB 1.396 20.452 19.000 0.093 0.000 1.213 147 A HN 0.813 nan 8.150 nan 0.000 0.456 148 A N 0.000 122.942 122.820 0.204 0.000 2.254 148 A HA 0.000 4.325 4.320 0.009 0.000 0.244 148 A CA 0.000 52.073 52.037 0.061 0.000 0.836 148 A CB 0.000 19.045 19.000 0.075 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486