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 1uj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQDIK SFLSWYQQKP EKAPKSLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcLQ HGESPYTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 1.617 122.203 120.570 0.026 0.000 2.378 2 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 2 I C -0.331 175.806 176.117 0.033 0.000 0.992 2 I CA -0.787 60.532 61.300 0.030 0.000 1.154 2 I CB 1.438 39.457 38.000 0.031 0.000 1.315 2 I HN 0.057 nan 8.210 nan 0.000 0.448 3 Q N 6.038 125.861 119.800 0.037 0.000 2.241 3 Q HA 0.571 4.911 4.340 -0.000 0.000 0.254 3 Q C -0.800 175.228 176.000 0.048 0.000 0.917 3 Q CA -0.198 55.631 55.803 0.044 0.000 0.919 3 Q CB 1.632 30.396 28.738 0.045 0.000 1.237 3 Q HN 0.405 nan 8.270 nan 0.000 0.434 4 M N 1.631 121.262 119.600 0.053 0.000 2.243 4 M HA 0.400 4.880 4.480 -0.000 0.000 0.324 4 M C -0.849 175.500 176.300 0.081 0.000 1.031 4 M CA -0.367 54.968 55.300 0.057 0.000 0.949 4 M CB 1.605 34.225 32.600 0.033 0.000 1.615 4 M HN 0.470 nan 8.290 nan 0.000 0.430 5 T N 3.013 117.620 114.554 0.088 0.000 2.788 5 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 5 T C -0.200 174.573 174.700 0.122 0.000 1.009 5 T CA -0.472 61.686 62.100 0.098 0.000 0.949 5 T CB 1.247 70.165 68.868 0.083 0.000 0.946 5 T HN 0.570 nan 8.240 nan 0.000 0.453 6 Q N 2.687 122.571 119.800 0.140 0.000 2.256 6 Q HA 0.641 4.981 4.340 -0.000 0.000 0.257 6 Q C -0.714 175.378 176.000 0.153 0.000 0.936 6 Q CA -0.565 55.346 55.803 0.180 0.000 0.903 6 Q CB 0.857 29.726 28.738 0.219 0.000 1.263 6 Q HN 0.786 nan 8.270 nan 0.000 0.440 7 S N 3.229 119.023 115.700 0.156 0.000 2.550 7 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 7 S C -2.885 171.775 174.600 0.101 0.000 1.145 7 S CA -1.262 57.006 58.200 0.112 0.000 0.852 7 S CB 1.984 65.238 63.200 0.089 0.000 1.119 7 S HN 0.538 nan 8.310 nan 0.000 0.465 8 P HA 0.285 nan 4.420 nan 0.000 0.277 8 P C 0.801 178.146 177.300 0.074 0.000 1.271 8 P CA -0.511 62.629 63.100 0.065 0.000 0.795 8 P CB 0.945 32.675 31.700 0.050 0.000 1.101 9 S N -1.356 114.383 115.700 0.066 0.000 2.461 9 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 9 S C 0.880 175.517 174.600 0.061 0.000 1.005 9 S CA 0.351 58.590 58.200 0.065 0.000 0.942 9 S CB -0.384 62.852 63.200 0.059 0.000 0.776 9 S HN 0.587 nan 8.310 nan 0.000 0.514 10 S N 0.299 116.036 115.700 0.061 0.000 2.536 10 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 10 S C -1.598 173.048 174.600 0.076 0.000 1.134 10 S CA -0.949 57.294 58.200 0.071 0.000 0.897 10 S CB 1.307 64.540 63.200 0.056 0.000 1.094 10 S HN 0.813 nan 8.310 nan 0.000 0.473 11 L N 1.414 122.699 121.223 0.103 0.000 2.445 11 L HA 0.881 5.221 4.340 -0.000 0.000 0.262 11 L C -0.829 176.135 176.870 0.156 0.000 0.974 11 L CA -0.399 54.502 54.840 0.102 0.000 0.822 11 L CB 1.839 43.939 42.059 0.068 0.000 1.339 11 L HN 0.402 nan 8.230 nan 0.000 0.409 12 S N 1.547 117.342 115.700 0.159 0.000 2.462 12 S HA 0.979 5.449 4.470 -0.000 0.000 0.294 12 S C -0.196 174.524 174.600 0.199 0.000 1.144 12 S CA -0.007 58.326 58.200 0.221 0.000 1.088 12 S CB 1.376 64.718 63.200 0.238 0.000 1.009 12 S HN 1.152 nan 8.310 nan 0.000 0.484 13 A N 2.330 125.318 122.820 0.280 0.000 2.593 13 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 13 A C -0.719 177.057 177.584 0.320 0.000 1.126 13 A CA -0.756 51.422 52.037 0.235 0.000 0.695 13 A CB 1.380 20.467 19.000 0.145 0.000 1.290 13 A HN 0.621 nan 8.150 nan 0.000 0.414 14 S N -0.686 115.142 115.700 0.214 0.000 2.607 14 S HA 0.593 5.063 4.470 -0.000 0.000 0.303 14 S C -0.225 174.496 174.600 0.201 0.000 1.086 14 S CA -0.602 57.717 58.200 0.200 0.000 0.995 14 S CB 1.655 64.903 63.200 0.079 0.000 1.084 14 S HN 0.810 nan 8.310 nan 0.000 0.507 15 V N 2.126 122.163 119.914 0.204 0.000 2.617 15 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 15 V C 1.504 177.621 176.094 0.038 0.000 1.040 15 V CA 1.823 64.201 62.300 0.130 0.000 1.149 15 V CB -0.065 31.828 31.823 0.117 0.000 0.914 15 V HN 1.326 nan 8.190 nan 0.000 0.487 16 G N 3.674 112.467 108.800 -0.012 0.000 2.234 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.235 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.235 16 G C 0.022 174.890 174.900 -0.053 0.000 0.997 16 G CA 0.077 45.156 45.100 -0.035 0.000 0.623 16 G HN 0.672 nan 8.290 nan 0.000 0.514 17 D N 0.155 120.528 120.400 -0.046 0.000 2.363 17 D HA 0.474 5.114 4.640 -0.000 0.000 0.240 17 D C 0.855 177.091 176.300 -0.107 0.000 1.236 17 D CA 0.117 54.082 54.000 -0.058 0.000 0.927 17 D CB 0.519 41.300 40.800 -0.032 0.000 1.150 17 D HN 0.556 nan 8.370 nan 0.000 0.458 18 R N 0.349 120.788 120.500 -0.100 0.000 2.437 18 R HA 0.521 4.861 4.340 -0.000 0.000 0.310 18 R C -1.135 175.088 176.300 -0.128 0.000 0.955 18 R CA -0.695 55.326 56.100 -0.132 0.000 0.851 18 R CB 0.876 31.109 30.300 -0.111 0.000 1.161 18 R HN 0.291 nan 8.270 nan 0.000 0.446 19 V N 0.263 120.074 119.914 -0.172 0.000 2.914 19 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 19 V C -0.788 175.195 176.094 -0.186 0.000 1.084 19 V CA -0.577 61.631 62.300 -0.154 0.000 0.963 19 V CB 2.185 33.915 31.823 -0.156 0.000 1.025 19 V HN 0.752 nan 8.190 nan 0.000 0.432 20 T N 4.400 118.866 114.554 -0.147 0.000 2.848 20 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 20 T C -0.578 174.041 174.700 -0.135 0.000 0.995 20 T CA -0.096 61.910 62.100 -0.156 0.000 0.970 20 T CB 1.185 69.992 68.868 -0.103 0.000 0.976 20 T HN 0.687 nan 8.240 nan 0.000 0.441 21 I N 2.332 122.783 120.570 -0.197 0.000 2.474 21 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 21 I C 0.087 176.204 176.117 0.000 0.000 1.005 21 I CA -0.606 60.625 61.300 -0.116 0.000 1.113 21 I CB 2.252 40.126 38.000 -0.210 0.000 1.289 21 I HN 0.503 nan 8.210 nan 0.000 0.436 22 T N 3.860 118.512 114.554 0.163 0.000 2.885 22 T HA 0.486 4.836 4.350 -0.000 0.000 0.285 22 T C -1.039 173.884 174.700 0.372 0.000 1.019 22 T CA -0.403 61.857 62.100 0.268 0.000 1.010 22 T CB 1.436 70.392 68.868 0.147 0.000 1.022 22 T HN 0.506 nan 8.240 nan 0.000 0.466 23 c N 2.770 121.608 118.600 0.397 0.000 2.481 23 c HA 0.578 5.148 4.570 -0.000 0.000 0.324 23 c C -0.393 173.836 174.090 0.231 0.000 1.170 23 c CA -1.027 55.459 56.329 0.262 0.000 1.361 23 c CB 0.916 43.483 42.510 0.096 0.000 1.977 23 c HN 0.833 nan 8.230 nan 0.000 0.459 24 K N 2.299 122.797 120.400 0.163 0.000 2.323 24 K HA 0.734 5.054 4.320 -0.000 0.000 0.259 24 K C -0.432 176.242 176.600 0.123 0.000 0.947 24 K CA -0.094 56.279 56.287 0.142 0.000 0.819 24 K CB 2.052 34.610 32.500 0.096 0.000 1.109 24 K HN 0.756 nan 8.250 nan 0.000 0.429 25 A N 1.084 123.990 122.820 0.143 0.000 2.293 25 A HA 0.248 4.568 4.320 -0.000 0.000 0.302 25 A C 1.051 178.684 177.584 0.082 0.000 1.119 25 A CA -0.479 51.621 52.037 0.105 0.000 0.823 25 A CB 0.665 19.741 19.000 0.126 0.000 1.097 25 A HN 0.818 nan 8.150 nan 0.000 0.491 26 S N 0.212 115.950 115.700 0.062 0.000 2.515 26 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 26 S C 0.559 175.188 174.600 0.048 0.000 0.987 26 S CA 0.940 59.170 58.200 0.050 0.000 0.936 26 S CB -0.492 62.733 63.200 0.042 0.000 0.766 26 S HN 0.898 nan 8.310 nan 0.000 0.528 27 Q N -0.325 119.510 119.800 0.057 0.000 2.590 27 Q HA 0.413 4.753 4.340 -0.000 0.000 0.295 27 Q C -1.971 174.076 176.000 0.078 0.000 0.973 27 Q CA -1.076 54.760 55.803 0.056 0.000 0.768 27 Q CB 0.346 29.110 28.738 0.044 0.000 1.479 27 Q HN 0.012 nan 8.270 nan 0.000 0.419 28 D N 1.529 121.975 120.400 0.075 0.000 2.472 28 D HA 0.038 4.678 4.640 -0.000 0.000 0.248 28 D C 0.566 176.938 176.300 0.120 0.000 1.174 28 D CA 0.076 54.136 54.000 0.101 0.000 0.883 28 D CB 0.497 41.343 40.800 0.077 0.000 1.149 28 D HN 0.602 nan 8.370 nan 0.000 0.488 29 I N -0.376 120.295 120.570 0.169 0.000 3.941 29 I HA 0.181 4.351 4.170 -0.000 0.000 0.335 29 I C 0.273 176.517 176.117 0.211 0.000 1.402 29 I CA -0.698 60.688 61.300 0.144 0.000 1.112 29 I CB -0.326 37.716 38.000 0.070 0.000 1.043 29 I HN 0.257 nan 8.210 nan 0.000 0.395 30 K N 1.626 122.154 120.400 0.213 0.000 3.156 30 K HA -0.218 4.101 4.320 -0.000 0.000 0.266 30 K C 0.573 177.230 176.600 0.096 0.000 0.966 30 K CA 0.629 57.041 56.287 0.208 0.000 0.719 30 K CB -1.785 30.885 32.500 0.282 0.000 1.333 30 K HN 0.611 nan 8.250 nan 0.000 0.468 31 S N -2.329 113.364 115.700 -0.011 0.000 3.127 31 S HA -0.230 4.240 4.470 -0.000 0.000 0.281 31 S C 0.182 174.459 174.600 -0.539 0.000 1.293 31 S CA 1.359 59.319 58.200 -0.399 0.000 1.156 31 S CB -1.136 61.513 63.200 -0.918 0.000 1.389 31 S HN 0.442 nan 8.310 nan 0.000 0.672 32 F N 2.037 121.894 119.950 -0.155 0.000 2.659 32 F HA 0.433 4.960 4.527 -0.000 0.000 0.360 32 F C 0.484 176.166 175.800 -0.197 0.000 1.218 32 F CA 0.102 58.071 58.000 -0.052 0.000 1.317 32 F CB 0.382 39.352 39.000 -0.051 0.000 1.697 32 F HN 0.218 nan 8.300 nan 0.000 0.637 33 L N 2.313 123.381 121.223 -0.258 0.000 2.409 33 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 33 L C -0.615 176.067 176.870 -0.312 0.000 0.980 33 L CA -0.136 54.436 54.840 -0.446 0.000 0.826 33 L CB 1.575 43.031 42.059 -1.004 0.000 1.268 33 L HN 0.319 nan 8.230 nan 0.000 0.407 34 S N 2.845 118.379 115.700 -0.277 0.000 2.634 34 S HA 0.776 5.246 4.470 -0.000 0.000 0.296 34 S C -1.470 172.910 174.600 -0.366 0.000 1.104 34 S CA -0.719 57.370 58.200 -0.185 0.000 0.920 34 S CB 1.861 65.074 63.200 0.022 0.000 1.111 34 S HN 0.575 nan 8.310 nan 0.000 0.493 35 W N -0.021 121.105 121.300 -0.290 0.000 2.819 35 W HA 0.704 5.364 4.660 -0.000 0.000 0.337 35 W C -1.504 174.643 176.519 -0.620 0.000 1.077 35 W CA -0.579 56.646 57.345 -0.200 0.000 1.226 35 W CB 1.367 30.797 29.460 -0.051 0.000 1.419 35 W HN 0.654 nan 8.180 nan 0.000 0.502 36 Y N 0.812 121.386 120.300 0.457 0.000 2.545 36 Y HA 0.398 4.948 4.550 -0.000 0.000 0.348 36 Y C -0.145 175.905 175.900 0.251 0.000 1.002 36 Y CA -1.471 56.804 58.100 0.291 0.000 1.039 36 Y CB 2.124 40.740 38.460 0.261 0.000 1.271 36 Y HN 0.312 nan 8.280 nan 0.000 0.467 37 Q N 2.295 122.190 119.800 0.159 0.000 2.309 37 Q HA 0.500 4.840 4.340 -0.000 0.000 0.264 37 Q C -1.594 174.378 176.000 -0.046 0.000 1.008 37 Q CA -0.857 54.855 55.803 -0.152 0.000 0.853 37 Q CB 2.281 30.882 28.738 -0.229 0.000 1.314 37 Q HN 0.827 nan 8.270 nan 0.000 0.448 38 Q N 2.916 122.644 119.800 -0.120 0.000 2.289 38 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 38 Q C -1.701 174.278 176.000 -0.036 0.000 1.038 38 Q CA -0.534 55.270 55.803 0.001 0.000 0.812 38 Q CB 1.898 30.716 28.738 0.132 0.000 1.300 38 Q HN 0.568 nan 8.270 nan 0.000 0.427 39 K N 3.103 123.497 120.400 -0.009 0.000 2.139 39 K HA 0.533 4.853 4.320 -0.000 0.000 0.243 39 K C -2.540 174.075 176.600 0.024 0.000 0.983 39 K CA -2.089 54.203 56.287 0.007 0.000 0.890 39 K CB 1.194 33.704 32.500 0.018 0.000 1.090 39 K HN 0.418 nan 8.250 nan 0.000 0.445 40 P HA -0.118 nan 4.420 nan 0.000 0.260 40 P C -0.827 176.487 177.300 0.023 0.000 1.172 40 P CA 0.896 64.016 63.100 0.033 0.000 0.760 40 P CB 0.206 31.928 31.700 0.036 0.000 0.773 41 E N -0.848 119.363 120.200 0.018 0.000 3.170 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.284 41 E C 0.031 176.634 176.600 0.006 0.000 0.967 41 E CA 0.920 57.325 56.400 0.010 0.000 0.919 41 E CB -0.663 29.044 29.700 0.010 0.000 1.469 41 E HN 0.445 nan 8.360 nan 0.000 0.444 42 K N -0.273 120.132 120.400 0.008 0.000 2.281 42 K HA 0.720 5.040 4.320 -0.000 0.000 0.242 42 K C -0.025 176.574 176.600 -0.000 0.000 0.971 42 K CA -0.244 56.047 56.287 0.006 0.000 0.834 42 K CB 1.631 34.139 32.500 0.013 0.000 1.181 42 K HN 0.082 nan 8.250 nan 0.000 0.435 43 A N 2.329 125.148 122.820 -0.003 0.000 2.332 43 A HA 0.482 4.802 4.320 -0.000 0.000 0.258 43 A C -2.156 175.431 177.584 0.006 0.000 1.087 43 A CA -0.980 51.049 52.037 -0.013 0.000 0.802 43 A CB -0.487 18.507 19.000 -0.010 0.000 1.042 43 A HN 0.347 nan 8.150 nan 0.000 0.489 44 P HA 0.268 nan 4.420 nan 0.000 0.272 44 P C -0.816 176.555 177.300 0.120 0.000 1.230 44 P CA 0.044 63.184 63.100 0.067 0.000 0.788 44 P CB 0.448 32.158 31.700 0.017 0.000 0.949 45 K N 0.375 120.879 120.400 0.173 0.000 2.427 45 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 45 K C -0.497 176.213 176.600 0.184 0.000 0.931 45 K CA -0.753 55.622 56.287 0.147 0.000 0.793 45 K CB 2.062 34.592 32.500 0.050 0.000 1.211 45 K HN 0.259 nan 8.250 nan 0.000 0.426 46 S N 2.735 118.533 115.700 0.163 0.000 2.516 46 S HA 0.144 4.614 4.470 -0.000 0.000 0.282 46 S C 0.812 175.349 174.600 -0.106 0.000 1.286 46 S CA -0.267 57.914 58.200 -0.032 0.000 1.066 46 S CB 0.124 63.372 63.200 0.080 0.000 0.884 46 S HN 0.577 nan 8.310 nan 0.000 0.491 47 L N 4.828 125.924 121.223 -0.211 0.000 2.435 47 L HA 0.487 4.827 4.340 -0.000 0.000 0.195 47 L C 0.061 176.886 176.870 -0.075 0.000 1.072 47 L CA 0.123 54.853 54.840 -0.184 0.000 0.833 47 L CB 0.112 42.010 42.059 -0.267 0.000 1.081 47 L HN 0.512 nan 8.230 nan 0.000 0.485 48 I N -0.295 120.258 120.570 -0.029 0.000 2.619 48 I HA 0.286 4.455 4.170 -0.000 0.000 0.292 48 I C -1.321 174.835 176.117 0.066 0.000 1.100 48 I CA -0.563 60.748 61.300 0.019 0.000 1.043 48 I CB 2.093 40.186 38.000 0.156 0.000 1.239 48 I HN 0.041 nan 8.210 nan 0.000 0.420 49 Y N 3.440 123.763 120.300 0.038 0.000 2.576 49 Y HA 0.544 5.094 4.550 0.000 0.000 0.346 49 Y C -0.075 175.889 175.900 0.106 0.000 1.018 49 Y CA -1.626 56.502 58.100 0.046 0.000 1.050 49 Y CB 0.651 39.148 38.460 0.061 0.000 1.280 49 Y HN 0.523 nan 8.280 nan 0.000 0.474 50 Y N 2.153 122.493 120.300 0.067 0.000 3.168 50 Y HA -0.244 4.306 4.550 0.000 0.000 0.207 50 Y C 1.153 176.993 175.900 -0.100 0.000 1.280 50 Y CA 1.315 59.348 58.100 -0.112 0.000 1.235 50 Y CB -1.337 37.072 38.460 -0.085 0.000 1.370 50 Y HN 1.653 nan 8.280 nan 0.000 0.537 51 A N -1.300 121.433 122.820 -0.145 0.000 2.617 51 A HA -0.421 3.899 4.320 -0.000 0.000 0.236 51 A C 1.921 179.549 177.584 0.074 0.000 0.514 51 A CA 3.451 55.472 52.037 -0.026 0.000 1.126 51 A CB -2.121 16.875 19.000 -0.007 0.000 1.393 51 A HN 1.891 nan 8.150 nan 0.000 0.693 52 T N -4.110 110.430 114.554 -0.023 0.000 3.087 52 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 52 T C 0.344 174.978 174.700 -0.110 0.000 0.956 52 T CA 1.248 63.332 62.100 -0.027 0.000 0.894 52 T CB 0.155 69.012 68.868 -0.019 0.000 1.160 52 T HN 1.307 nan 8.240 nan 0.000 0.532 53 S N 1.967 117.515 115.700 -0.253 0.000 2.439 53 S HA 0.574 5.044 4.470 -0.000 0.000 0.282 53 S C -0.223 174.052 174.600 -0.542 0.000 1.170 53 S CA -0.743 57.177 58.200 -0.467 0.000 1.054 53 S CB 0.065 62.801 63.200 -0.773 0.000 0.956 53 S HN 0.473 nan 8.310 nan 0.000 0.490 54 L N 5.986 127.054 121.223 -0.258 0.000 2.360 54 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 54 L C 0.539 177.380 176.870 -0.050 0.000 1.121 54 L CA 0.207 54.976 54.840 -0.119 0.000 0.845 54 L CB 0.303 42.344 42.059 -0.030 0.000 1.143 54 L HN 0.750 nan 8.230 nan 0.000 0.452 55 A N 3.657 126.509 122.820 0.053 0.000 2.406 55 A HA 0.128 4.448 4.320 -0.000 0.000 0.243 55 A C -0.026 177.637 177.584 0.131 0.000 1.082 55 A CA -0.342 51.827 52.037 0.219 0.000 0.786 55 A CB -0.137 18.981 19.000 0.198 0.000 1.029 55 A HN 0.817 nan 8.150 nan 0.000 0.495 56 D N 0.354 120.838 120.400 0.140 0.000 2.520 56 D HA 0.320 4.960 4.640 -0.000 0.000 0.243 56 D C 1.415 177.754 176.300 0.065 0.000 1.160 56 D CA 2.110 56.163 54.000 0.088 0.000 0.877 56 D CB -0.052 40.792 40.800 0.075 0.000 1.150 56 D HN 1.283 nan 8.370 nan 0.000 0.494 57 G N 2.354 111.189 108.800 0.057 0.000 2.184 57 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.264 57 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.264 57 G C 0.436 175.371 174.900 0.058 0.000 0.975 57 G CA 0.281 45.412 45.100 0.052 0.000 0.642 57 G HN 0.634 nan 8.290 nan 0.000 0.536 58 V N 2.385 122.335 119.914 0.059 0.000 2.614 58 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 58 V C -1.073 175.102 176.094 0.134 0.000 1.049 58 V CA -1.027 61.314 62.300 0.068 0.000 1.038 58 V CB 1.107 32.937 31.823 0.012 0.000 0.980 58 V HN 0.153 nan 8.190 nan 0.000 0.481 59 P HA 0.013 nan 4.420 nan 0.000 0.266 59 P C 0.822 178.230 177.300 0.180 0.000 1.193 59 P CA 0.194 63.414 63.100 0.200 0.000 0.770 59 P CB 0.456 32.297 31.700 0.233 0.000 0.836 60 S N 2.838 118.577 115.700 0.065 0.000 2.507 60 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 60 S C 1.453 176.024 174.600 -0.049 0.000 0.988 60 S CA 0.520 58.731 58.200 0.018 0.000 0.944 60 S CB -0.541 62.656 63.200 -0.006 0.000 0.762 60 S HN 0.351 nan 8.310 nan 0.000 0.526 61 R N -0.192 120.233 120.500 -0.124 0.000 2.193 61 R HA 0.084 4.424 4.340 -0.000 0.000 0.229 61 R C -0.406 175.615 176.300 -0.466 0.000 1.110 61 R CA 0.662 56.566 56.100 -0.328 0.000 0.988 61 R CB -0.287 29.722 30.300 -0.485 0.000 0.871 61 R HN 0.455 nan 8.270 nan 0.000 0.458 62 F N 0.703 120.590 119.950 -0.106 0.000 2.404 62 F HA 0.195 4.722 4.527 -0.000 0.000 0.345 62 F C 0.580 176.299 175.800 -0.136 0.000 1.110 62 F CA -0.489 57.424 58.000 -0.145 0.000 1.130 62 F CB 1.509 40.441 39.000 -0.113 0.000 1.129 62 F HN -0.132 nan 8.300 nan 0.000 0.500 63 S N 1.125 116.813 115.700 -0.021 0.000 2.556 63 S HA 0.935 5.405 4.470 -0.000 0.000 0.271 63 S C -0.699 173.846 174.600 -0.091 0.000 1.135 63 S CA -0.860 57.311 58.200 -0.048 0.000 0.858 63 S CB 1.762 64.921 63.200 -0.069 0.000 1.114 63 S HN 0.929 nan 8.310 nan 0.000 0.468 64 G N -0.234 108.541 108.800 -0.042 0.000 2.574 64 G HA2 0.748 4.708 3.960 -0.000 0.000 0.299 64 G HA3 0.748 4.708 3.960 -0.000 0.000 0.299 64 G C -1.160 173.767 174.900 0.045 0.000 1.298 64 G CA -0.669 44.435 45.100 0.007 0.000 0.952 64 G HN 1.275 nan 8.290 nan 0.000 0.477 65 S N -0.853 114.908 115.700 0.102 0.000 2.537 65 S HA 0.894 5.364 4.470 -0.000 0.000 0.270 65 S C -0.299 174.353 174.600 0.086 0.000 1.142 65 S CA 0.659 58.896 58.200 0.062 0.000 0.870 65 S CB 1.460 64.661 63.200 0.001 0.000 1.112 65 S HN 2.626 nan 8.310 nan 0.000 0.466 66 G N 1.489 110.284 108.800 -0.009 0.000 2.340 66 G HA2 0.462 4.422 3.960 -0.000 0.000 0.527 66 G HA3 0.462 4.422 3.960 -0.000 0.000 0.527 66 G C -0.732 174.005 174.900 -0.273 0.000 1.381 66 G CA 0.123 45.087 45.100 -0.226 0.000 1.001 66 G HN 2.098 nan 8.290 nan 0.000 0.626 67 S N -1.238 114.136 115.700 -0.543 0.000 2.661 67 S HA 1.002 5.472 4.470 -0.000 0.000 0.268 67 S C 1.000 175.397 174.600 -0.338 0.000 1.162 67 S CA 0.633 58.676 58.200 -0.262 0.000 0.817 67 S CB 1.193 64.334 63.200 -0.099 0.000 1.141 67 S HN 3.032 nan 8.310 nan 0.000 0.477 68 G N 1.278 110.050 108.800 -0.047 0.000 2.565 68 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.295 68 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.295 68 G C 0.899 175.834 174.900 0.057 0.000 1.165 68 G CA 1.658 46.749 45.100 -0.015 0.000 0.977 68 G HN 2.231 nan 8.290 nan 0.000 0.546 69 T N -2.181 112.363 114.554 -0.017 0.000 3.014 69 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 69 T C 0.224 174.940 174.700 0.027 0.000 1.060 69 T CA 1.271 63.422 62.100 0.086 0.000 1.040 69 T CB 0.422 69.323 68.868 0.055 0.000 0.971 69 T HN 0.452 nan 8.240 nan 0.000 0.497 70 D N 1.010 121.250 120.400 -0.266 0.000 2.256 70 D HA 0.571 5.211 4.640 -0.000 0.000 0.240 70 D C -1.289 174.682 176.300 -0.549 0.000 1.062 70 D CA -0.307 53.557 54.000 -0.226 0.000 0.832 70 D CB 1.064 41.786 40.800 -0.130 0.000 1.135 70 D HN 0.335 nan 8.370 nan 0.000 0.484 71 Y N -0.250 120.113 120.300 0.105 0.000 2.553 71 Y HA 0.559 5.108 4.550 -0.000 0.000 0.347 71 Y C 0.465 176.542 175.900 0.295 0.000 1.019 71 Y CA -0.913 57.291 58.100 0.174 0.000 1.032 71 Y CB 2.364 40.923 38.460 0.166 0.000 1.284 71 Y HN 0.222 nan 8.280 nan 0.000 0.466 72 T N -0.008 114.783 114.554 0.394 0.000 2.903 72 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 72 T C -1.825 172.849 174.700 -0.043 0.000 1.093 72 T CA -0.809 61.418 62.100 0.210 0.000 1.002 72 T CB 1.839 70.728 68.868 0.035 0.000 1.127 72 T HN 0.516 nan 8.240 nan 0.000 0.488 73 L N 1.694 122.585 121.223 -0.554 0.000 2.325 73 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 73 L C -0.661 175.893 176.870 -0.527 0.000 1.004 73 L CA 0.047 54.327 54.840 -0.934 0.000 0.823 73 L CB 1.887 42.803 42.059 -1.905 0.000 1.236 73 L HN 0.952 nan 8.230 nan 0.000 0.415 74 T N 6.338 120.676 114.554 -0.359 0.000 2.829 74 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 74 T C -0.329 174.181 174.700 -0.318 0.000 0.999 74 T CA -0.153 61.774 62.100 -0.287 0.000 0.983 74 T CB 1.078 69.828 68.868 -0.196 0.000 0.968 74 T HN 0.446 nan 8.240 nan 0.000 0.446 75 I N 2.472 122.822 120.570 -0.367 0.000 2.389 75 I HA 0.390 4.559 4.170 -0.000 0.000 0.288 75 I C 0.170 176.060 176.117 -0.378 0.000 0.999 75 I CA -0.527 60.477 61.300 -0.493 0.000 1.129 75 I CB 1.683 39.329 38.000 -0.589 0.000 1.288 75 I HN 0.507 nan 8.210 nan 0.000 0.444 76 S N 2.775 118.261 115.700 -0.358 0.000 2.638 76 S HA 0.352 4.822 4.470 -0.000 0.000 0.298 76 S C 0.412 174.864 174.600 -0.246 0.000 1.111 76 S CA -0.593 57.458 58.200 -0.249 0.000 1.027 76 S CB 1.653 64.739 63.200 -0.190 0.000 1.064 76 S HN 0.710 nan 8.310 nan 0.000 0.525 77 S N 1.226 116.822 115.700 -0.173 0.000 3.559 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.369 77 S C 0.077 174.572 174.600 -0.175 0.000 0.987 77 S CA -0.077 58.038 58.200 -0.142 0.000 1.187 77 S CB -1.316 61.810 63.200 -0.122 0.000 0.914 77 S HN 0.641 nan 8.310 nan 0.000 0.480 78 L N 1.759 122.859 121.223 -0.206 0.000 2.667 78 L HA -0.004 4.336 4.340 -0.000 0.000 0.278 78 L C 0.681 177.450 176.870 -0.169 0.000 1.217 78 L CA 1.574 56.256 54.840 -0.264 0.000 0.935 78 L CB 0.137 42.017 42.059 -0.298 0.000 1.193 78 L HN 0.426 nan 8.230 nan 0.000 0.493 79 Q N 6.618 126.318 119.800 -0.166 0.000 2.248 79 Q HA 0.382 4.722 4.340 -0.000 0.000 0.263 79 Q C -1.664 174.368 176.000 0.053 0.000 1.007 79 Q CA -1.920 53.862 55.803 -0.034 0.000 0.877 79 Q CB 0.898 29.622 28.738 -0.024 0.000 1.315 79 Q HN 0.365 nan 8.270 nan 0.000 0.454 80 P HA -0.230 nan 4.420 nan 0.000 0.216 80 P C 0.883 178.366 177.300 0.305 0.000 1.154 80 P CA 1.606 64.908 63.100 0.337 0.000 0.865 80 P CB 0.260 32.065 31.700 0.176 0.000 0.789 81 E N -0.842 119.459 120.200 0.168 0.000 2.516 81 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 81 E C 0.489 177.189 176.600 0.167 0.000 1.069 81 E CA 0.974 57.466 56.400 0.153 0.000 0.876 81 E CB -0.790 28.981 29.700 0.118 0.000 0.843 81 E HN 0.295 nan 8.360 nan 0.000 0.530 82 D N 0.274 120.737 120.400 0.104 0.000 2.354 82 D HA 0.060 4.700 4.640 -0.000 0.000 0.209 82 D C -0.267 176.055 176.300 0.038 0.000 1.015 82 D CA 0.077 54.133 54.000 0.094 0.000 0.867 82 D CB -0.188 40.537 40.800 -0.125 0.000 0.933 82 D HN 0.109 nan 8.370 nan 0.000 0.520 83 F N 1.256 121.304 119.950 0.162 0.000 2.506 83 F HA 0.416 4.943 4.527 -0.000 0.000 0.371 83 F C 0.961 176.832 175.800 0.118 0.000 1.078 83 F CA -0.118 57.971 58.000 0.149 0.000 1.195 83 F CB 0.602 39.656 39.000 0.090 0.000 1.099 83 F HN -0.139 nan 8.300 nan 0.000 0.548 84 A N 1.847 124.804 122.820 0.228 0.000 2.428 84 A HA 0.669 4.989 4.320 -0.000 0.000 0.304 84 A C -1.015 176.515 177.584 -0.090 0.000 1.085 84 A CA -0.904 51.142 52.037 0.015 0.000 0.605 84 A CB 0.450 19.361 19.000 -0.148 0.000 1.393 84 A HN 0.374 nan 8.150 nan 0.000 0.541 85 T N 0.583 114.986 114.554 -0.251 0.000 2.859 85 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 85 T C -1.435 172.925 174.700 -0.567 0.000 1.005 85 T CA 0.226 62.166 62.100 -0.267 0.000 1.025 85 T CB 0.565 69.325 68.868 -0.180 0.000 0.977 85 T HN 0.380 nan 8.240 nan 0.000 0.458 86 Y N 0.904 121.097 120.300 -0.178 0.000 2.485 86 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 86 Y C -0.784 175.038 175.900 -0.130 0.000 0.998 86 Y CA -1.022 57.062 58.100 -0.025 0.000 1.059 86 Y CB 1.559 40.061 38.460 0.070 0.000 1.234 86 Y HN 0.574 nan 8.280 nan 0.000 0.461 87 Y N 0.909 121.524 120.300 0.524 0.000 2.477 87 Y HA 0.550 5.100 4.550 -0.000 0.000 0.347 87 Y C -0.084 176.123 175.900 0.512 0.000 0.981 87 Y CA -1.476 56.909 58.100 0.476 0.000 1.033 87 Y CB 1.481 40.154 38.460 0.356 0.000 1.245 87 Y HN 0.788 nan 8.280 nan 0.000 0.455 88 c N 1.888 120.678 118.600 0.317 0.000 2.335 88 c HA 0.920 5.490 4.570 -0.000 0.000 0.363 88 c C -0.667 173.403 174.090 -0.033 0.000 1.198 88 c CA -1.033 55.093 56.329 -0.337 0.000 2.279 88 c CB 0.939 42.825 42.510 -1.041 0.000 2.334 88 c HN 0.822 nan 8.230 nan 0.000 0.559 89 L N 1.459 122.550 121.223 -0.220 0.000 2.470 89 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 89 L C -0.767 175.907 176.870 -0.328 0.000 0.964 89 L CA -0.080 54.537 54.840 -0.372 0.000 0.839 89 L CB 1.720 43.496 42.059 -0.471 0.000 1.276 89 L HN 0.921 nan 8.230 nan 0.000 0.403 90 Q N 4.562 124.181 119.800 -0.301 0.000 2.331 90 Q HA 0.324 4.664 4.340 -0.000 0.000 0.257 90 Q C -1.055 174.844 176.000 -0.168 0.000 0.957 90 Q CA -0.030 55.668 55.803 -0.176 0.000 0.923 90 Q CB 0.618 29.287 28.738 -0.115 0.000 1.212 90 Q HN 0.887 nan 8.270 nan 0.000 0.443 91 H N 2.840 121.686 119.070 -0.373 0.000 2.885 91 H HA 0.291 4.847 4.556 -0.000 0.000 0.237 91 H C 0.292 175.301 175.328 -0.531 0.000 1.229 91 H CA 0.266 55.812 56.048 -0.837 0.000 0.947 91 H CB -0.235 28.639 29.762 -1.480 0.000 2.223 91 H HN 0.642 nan 8.280 nan 0.000 0.628 92 G N 0.864 109.492 108.800 -0.286 0.000 2.511 92 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 92 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 92 G C 0.237 174.956 174.900 -0.302 0.000 1.133 92 G CA 0.442 45.194 45.100 -0.581 0.000 0.792 92 G HN 0.636 nan 8.290 nan 0.000 0.539 93 E N -0.262 119.933 120.200 -0.009 0.000 2.335 93 E HA 0.465 4.815 4.350 -0.000 0.000 0.280 93 E C -0.857 175.875 176.600 0.220 0.000 0.918 93 E CA -0.886 55.568 56.400 0.090 0.000 0.765 93 E CB 1.198 30.891 29.700 -0.012 0.000 1.218 93 E HN 0.052 nan 8.360 nan 0.000 0.425 94 S N 2.247 117.970 115.700 0.038 0.000 2.601 94 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 94 S C -1.756 172.801 174.600 -0.071 0.000 1.305 94 S CA -1.049 57.045 58.200 -0.176 0.000 1.022 94 S CB 0.200 63.134 63.200 -0.444 0.000 0.940 94 S HN 0.542 nan 8.310 nan 0.000 0.525 95 P HA 0.166 nan 4.420 nan 0.000 0.271 95 P C -0.860 176.472 177.300 0.054 0.000 1.216 95 P CA -0.271 62.780 63.100 -0.083 0.000 0.771 95 P CB 0.131 31.806 31.700 -0.042 0.000 0.864 96 Y N 1.175 121.443 120.300 -0.053 0.000 2.411 96 Y HA 0.251 4.801 4.550 -0.000 0.000 0.333 96 Y C 1.205 177.023 175.900 -0.136 0.000 1.186 96 Y CA -0.328 57.712 58.100 -0.101 0.000 1.381 96 Y CB 0.967 39.356 38.460 -0.119 0.000 1.273 96 Y HN 0.337 nan 8.280 nan 0.000 0.546 97 T N 0.484 115.011 114.554 -0.044 0.000 2.921 97 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 97 T C -0.982 173.589 174.700 -0.215 0.000 1.013 97 T CA -0.899 61.160 62.100 -0.068 0.000 0.990 97 T CB 0.975 69.851 68.868 0.013 0.000 1.023 97 T HN 0.246 nan 8.240 nan 0.000 0.447 98 F N 1.245 121.194 119.950 -0.002 0.000 2.377 98 F HA 0.645 5.172 4.527 -0.000 0.000 0.328 98 F C 1.456 177.292 175.800 0.060 0.000 1.094 98 F CA -0.239 57.761 58.000 0.000 0.000 1.093 98 F CB 1.025 39.994 39.000 -0.051 0.000 1.214 98 F HN 0.933 nan 8.300 nan 0.000 0.518 99 G N 0.308 109.287 108.800 0.297 0.000 2.634 99 G HA2 0.358 4.318 3.960 -0.000 0.000 0.255 99 G HA3 0.358 4.318 3.960 -0.000 0.000 0.255 99 G C 1.005 176.112 174.900 0.345 0.000 1.205 99 G CA -0.279 44.969 45.100 0.248 0.000 0.884 99 G HN 0.924 nan 8.290 nan 0.000 0.549 100 G N -1.265 107.690 108.800 0.258 0.000 2.559 100 G HA2 0.449 4.409 3.960 -0.000 0.000 0.216 100 G HA3 0.449 4.409 3.960 -0.000 0.000 0.216 100 G C 0.992 176.061 174.900 0.283 0.000 1.126 100 G CA 1.005 46.256 45.100 0.251 0.000 0.778 100 G HN 1.997 nan 8.290 nan 0.000 0.543 101 G N -2.205 106.720 108.800 0.209 0.000 2.650 101 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 101 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 101 G C -0.669 174.196 174.900 -0.058 0.000 1.205 101 G CA -0.369 44.622 45.100 -0.181 0.000 0.781 101 G HN 0.633 nan 8.290 nan 0.000 0.648 102 T N 1.620 116.123 114.554 -0.084 0.000 2.937 102 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 102 T C 0.012 174.750 174.700 0.064 0.000 0.991 102 T CA -0.621 61.508 62.100 0.048 0.000 0.990 102 T CB 1.609 70.550 68.868 0.121 0.000 0.991 102 T HN 0.724 nan 8.240 nan 0.000 0.440 103 K N 3.322 123.765 120.400 0.071 0.000 2.248 103 K HA 0.537 4.857 4.320 -0.000 0.000 0.281 103 K C -0.787 175.921 176.600 0.179 0.000 1.054 103 K CA -0.528 55.824 56.287 0.109 0.000 0.903 103 K CB 0.670 33.228 32.500 0.096 0.000 1.077 103 K HN 0.327 nan 8.250 nan 0.000 0.474 104 V N 5.456 125.520 119.914 0.250 0.000 2.348 104 V HA 0.150 4.270 4.120 -0.000 0.000 0.270 104 V C -0.244 176.112 176.094 0.436 0.000 1.037 104 V CA -0.537 61.931 62.300 0.280 0.000 0.872 104 V CB 0.627 32.589 31.823 0.232 0.000 1.002 104 V HN 0.901 nan 8.190 nan 0.000 0.464 105 E N 5.180 125.632 120.200 0.420 0.000 2.264 105 E HA 0.689 5.039 4.350 -0.000 0.000 0.260 105 E C -0.698 176.097 176.600 0.324 0.000 0.961 105 E CA -0.958 55.681 56.400 0.400 0.000 0.834 105 E CB 1.564 31.465 29.700 0.334 0.000 1.230 105 E HN 0.460 nan 8.360 nan 0.000 0.412 106 I N 1.384 121.889 120.570 -0.110 0.000 2.396 106 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 106 I C 0.599 176.650 176.117 -0.110 0.000 1.056 106 I CA -0.512 60.551 61.300 -0.396 0.000 1.365 106 I CB 0.547 38.119 38.000 -0.713 0.000 1.407 106 I HN 0.427 nan 8.210 nan 0.000 0.509 107 K N 7.508 127.886 120.400 -0.036 0.000 2.237 107 K HA 0.489 4.809 4.320 -0.000 0.000 0.270 107 K C -0.314 176.091 176.600 -0.326 0.000 1.015 107 K CA -0.350 55.910 56.287 -0.046 0.000 0.949 107 K CB 0.893 33.441 32.500 0.080 0.000 0.976 107 K HN 0.753 nan 8.250 nan 0.000 0.472 108 R N -0.435 119.715 120.500 -0.584 0.000 2.747 108 R HA 0.238 4.578 4.340 -0.000 0.000 0.272 108 R C -1.024 175.091 176.300 -0.308 0.000 1.032 108 R CA -0.985 54.826 56.100 -0.480 0.000 0.896 108 R CB 0.167 30.103 30.300 -0.606 0.000 1.253 108 R HN 0.597 nan 8.270 nan 0.000 0.461 109 T N -0.760 113.709 114.554 -0.140 0.000 2.855 109 T HA 0.235 4.585 4.350 -0.000 0.000 0.314 109 T C 0.682 175.455 174.700 0.122 0.000 1.077 109 T CA -0.727 61.376 62.100 0.005 0.000 1.095 109 T CB 0.718 69.592 68.868 0.009 0.000 0.987 109 T HN 0.334 nan 8.240 nan 0.000 0.546 110 V N 1.755 121.795 119.914 0.210 0.000 2.673 110 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 110 V C 0.726 176.978 176.094 0.263 0.000 1.046 110 V CA 0.152 62.638 62.300 0.310 0.000 1.126 110 V CB 0.104 32.050 31.823 0.204 0.000 0.934 110 V HN 1.263 nan 8.190 nan 0.000 0.487 111 A N 4.431 127.461 122.820 0.351 0.000 2.375 111 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 111 A C -0.067 177.673 177.584 0.261 0.000 1.066 111 A CA -0.189 51.999 52.037 0.251 0.000 0.722 111 A CB 1.212 20.336 19.000 0.207 0.000 1.206 111 A HN 1.317 nan 8.150 nan 0.000 0.435 112 A N 4.352 127.274 122.820 0.171 0.000 2.407 112 A HA 0.681 5.000 4.320 -0.000 0.000 0.248 112 A C -2.144 175.440 177.584 0.000 0.000 1.082 112 A CA -1.062 51.024 52.037 0.082 0.000 0.785 112 A CB -0.294 18.749 19.000 0.071 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.238 nan 4.420 nan 0.000 0.276 113 P C -0.621 176.646 177.300 -0.054 0.000 1.244 113 P CA -0.284 62.795 63.100 -0.036 0.000 0.801 113 P CB 1.081 32.623 31.700 -0.263 0.000 1.006 114 S N 0.498 116.205 115.700 0.012 0.000 2.457 114 S HA 0.368 4.838 4.470 -0.000 0.000 0.289 114 S C 0.134 174.573 174.600 -0.269 0.000 1.163 114 S CA -0.576 57.547 58.200 -0.128 0.000 1.078 114 S CB 0.611 63.847 63.200 0.061 0.000 0.987 114 S HN 0.195 nan 8.310 nan 0.000 0.482 115 V N 4.191 123.770 119.914 -0.557 0.000 2.547 115 V HA 0.659 4.779 4.120 -0.000 0.000 0.299 115 V C -0.928 174.660 176.094 -0.844 0.000 1.040 115 V CA -0.582 61.434 62.300 -0.473 0.000 0.913 115 V CB 0.907 32.547 31.823 -0.305 0.000 0.992 115 V HN 0.789 nan 8.190 nan 0.000 0.449 116 F N 3.556 123.436 119.950 -0.118 0.000 2.591 116 F HA 0.650 5.177 4.527 -0.000 0.000 0.309 116 F C -0.359 175.224 175.800 -0.362 0.000 1.098 116 F CA -0.556 57.280 58.000 -0.272 0.000 0.937 116 F CB 1.881 40.659 39.000 -0.371 0.000 1.250 116 F HN 0.317 nan 8.300 nan 0.000 0.447 117 I N 2.288 122.721 120.570 -0.228 0.000 2.603 117 I HA 0.633 4.803 4.170 -0.000 0.000 0.300 117 I C -1.720 174.191 176.117 -0.343 0.000 1.017 117 I CA -0.776 60.472 61.300 -0.086 0.000 1.098 117 I CB 1.622 39.745 38.000 0.204 0.000 1.279 117 I HN 0.512 nan 8.210 nan 0.000 0.437 118 F N 7.354 127.448 119.950 0.240 0.000 2.518 118 F HA 0.544 5.070 4.527 -0.000 0.000 0.323 118 F C -2.238 173.525 175.800 -0.062 0.000 1.129 118 F CA -1.886 56.145 58.000 0.052 0.000 0.920 118 F CB 1.744 40.770 39.000 0.042 0.000 1.160 118 F HN 0.255 nan 8.300 nan 0.000 0.440 119 P HA 0.257 nan 4.420 nan 0.000 0.278 119 P C -2.744 174.414 177.300 -0.236 0.000 1.266 119 P CA -1.798 60.949 63.100 -0.590 0.000 0.807 119 P CB 0.561 31.501 31.700 -1.267 0.000 1.094 120 P HA 0.036 nan 4.420 nan 0.000 0.271 120 P C 0.119 177.309 177.300 -0.183 0.000 1.218 120 P CA 0.125 63.076 63.100 -0.247 0.000 0.780 120 P CB 0.349 31.784 31.700 -0.442 0.000 0.901 121 S N 0.926 116.545 115.700 -0.135 0.000 2.603 121 S HA 0.123 4.593 4.470 -0.000 0.000 0.268 121 S C 0.896 175.450 174.600 -0.076 0.000 1.317 121 S CA -0.446 57.697 58.200 -0.094 0.000 1.012 121 S CB 0.422 63.574 63.200 -0.081 0.000 0.926 121 S HN 0.356 nan 8.310 nan 0.000 0.539 122 D N 0.876 121.247 120.400 -0.047 0.000 2.144 122 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 122 D C 1.704 177.986 176.300 -0.031 0.000 0.984 122 D CA 1.544 55.529 54.000 -0.025 0.000 0.834 122 D CB -0.347 40.447 40.800 -0.011 0.000 0.955 122 D HN 0.888 nan 8.370 nan 0.000 0.465 123 E N 0.728 120.906 120.200 -0.037 0.000 2.058 123 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 123 E C 2.065 178.639 176.600 -0.044 0.000 0.997 123 E CA 1.220 57.599 56.400 -0.036 0.000 0.801 123 E CB 0.010 29.687 29.700 -0.039 0.000 0.746 123 E HN 0.254 nan 8.360 nan 0.000 0.450 124 Q N 0.204 119.967 119.800 -0.062 0.000 2.119 124 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 124 Q C 2.413 178.370 176.000 -0.071 0.000 0.972 124 Q CA 1.040 56.800 55.803 -0.072 0.000 0.847 124 Q CB -0.038 28.641 28.738 -0.098 0.000 0.903 124 Q HN 0.385 nan 8.270 nan 0.000 0.433 125 L N 0.604 121.782 121.223 -0.075 0.000 2.042 125 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 125 L C 2.342 179.202 176.870 -0.016 0.000 1.076 125 L CA 1.473 56.282 54.840 -0.052 0.000 0.749 125 L CB -0.293 41.754 42.059 -0.020 0.000 0.893 125 L HN 0.172 nan 8.230 nan 0.000 0.432 126 K N -0.255 120.136 120.400 -0.014 0.000 2.360 126 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 126 K C 1.942 178.537 176.600 -0.009 0.000 1.046 126 K CA 1.502 57.786 56.287 -0.006 0.000 0.940 126 K CB -0.151 32.345 32.500 -0.007 0.000 0.748 126 K HN 0.377 nan 8.250 nan 0.000 0.465 127 S N -1.029 114.660 115.700 -0.018 0.000 2.556 127 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 127 S C 1.206 175.797 174.600 -0.015 0.000 0.970 127 S CA 0.158 58.347 58.200 -0.017 0.000 0.912 127 S CB 0.596 63.781 63.200 -0.025 0.000 0.790 127 S HN 0.386 nan 8.310 nan 0.000 0.504 128 G N -0.115 108.678 108.800 -0.012 0.000 2.141 128 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 128 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 128 G C 0.042 174.934 174.900 -0.013 0.000 0.984 128 G CA 0.036 45.134 45.100 -0.003 0.000 0.660 128 G HN 0.715 nan 8.290 nan 0.000 0.525 129 T N -0.328 114.201 114.554 -0.042 0.000 2.916 129 T HA 0.790 5.140 4.350 -0.000 0.000 0.305 129 T C -0.453 174.162 174.700 -0.141 0.000 1.119 129 T CA 0.302 62.362 62.100 -0.067 0.000 1.008 129 T CB 2.094 70.925 68.868 -0.061 0.000 1.129 129 T HN 1.567 nan 8.240 nan 0.000 0.480 130 A N 1.607 124.302 122.820 -0.209 0.000 2.343 130 A HA 0.772 5.092 4.320 -0.000 0.000 0.308 130 A C -0.403 176.989 177.584 -0.320 0.000 1.092 130 A CA -0.664 51.130 52.037 -0.405 0.000 0.751 130 A CB 1.173 19.653 19.000 -0.868 0.000 1.203 130 A HN 0.628 nan 8.150 nan 0.000 0.452 131 S N 1.023 116.559 115.700 -0.273 0.000 2.449 131 S HA 0.585 5.055 4.470 -0.000 0.000 0.310 131 S C -0.419 174.072 174.600 -0.182 0.000 1.096 131 S CA -0.447 57.636 58.200 -0.195 0.000 1.095 131 S CB 1.324 64.452 63.200 -0.119 0.000 1.007 131 S HN 0.621 nan 8.310 nan 0.000 0.474 132 V N 3.998 123.795 119.914 -0.195 0.000 2.459 132 V HA 0.555 4.674 4.120 -0.000 0.000 0.295 132 V C -0.368 175.779 176.094 0.089 0.000 1.029 132 V CA -0.687 61.576 62.300 -0.062 0.000 0.874 132 V CB 1.671 33.413 31.823 -0.135 0.000 0.985 132 V HN 0.641 nan 8.190 nan 0.000 0.438 133 V N 3.548 123.686 119.914 0.373 0.000 2.495 133 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 133 V C -0.264 176.235 176.094 0.676 0.000 1.031 133 V CA -0.507 62.113 62.300 0.532 0.000 0.871 133 V CB 1.835 33.902 31.823 0.407 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.432 134 c N 6.893 125.863 118.600 0.618 0.000 2.345 134 c HA 0.816 5.386 4.570 -0.000 0.000 0.323 134 c C -0.571 173.680 174.090 0.268 0.000 1.276 134 c CA -0.568 55.933 56.329 0.286 0.000 1.543 134 c CB 0.379 42.807 42.510 -0.135 0.000 2.211 134 c HN 0.856 nan 8.230 nan 0.000 0.493 135 L N 7.114 128.504 121.223 0.279 0.000 2.341 135 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 135 L C -1.155 175.877 176.870 0.270 0.000 1.005 135 L CA -0.198 54.842 54.840 0.333 0.000 0.818 135 L CB 1.329 43.682 42.059 0.490 0.000 1.259 135 L HN 0.652 nan 8.230 nan 0.000 0.418 136 L N 4.963 126.331 121.223 0.241 0.000 2.295 136 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 136 L C -0.565 176.552 176.870 0.411 0.000 1.018 136 L CA -0.469 54.489 54.840 0.196 0.000 0.841 136 L CB 1.192 43.250 42.059 -0.001 0.000 1.218 136 L HN 0.666 nan 8.230 nan 0.000 0.424 137 N N 2.631 121.554 118.700 0.371 0.000 2.438 137 N HA 0.231 4.971 4.740 -0.000 0.000 0.282 137 N C -0.428 175.255 175.510 0.288 0.000 1.037 137 N CA -0.211 53.043 53.050 0.340 0.000 0.942 137 N CB 0.631 39.341 38.487 0.371 0.000 1.136 137 N HN 0.382 nan 8.380 nan 0.000 0.481 138 N N 1.460 120.255 118.700 0.158 0.000 2.642 138 N HA -0.224 4.516 4.740 -0.000 0.000 0.269 138 N C -1.473 174.114 175.510 0.128 0.000 1.073 138 N CA 1.001 54.085 53.050 0.057 0.000 0.748 138 N CB -1.370 37.157 38.487 0.067 0.000 0.894 138 N HN 0.467 nan 8.380 nan 0.000 0.548 139 F N -1.537 118.456 119.950 0.071 0.000 2.639 139 F HA 0.870 5.397 4.527 -0.000 0.000 0.339 139 F C -0.439 175.508 175.800 0.245 0.000 1.071 139 F CA -1.450 56.570 58.000 0.034 0.000 0.994 139 F CB 1.443 40.289 39.000 -0.257 0.000 1.341 139 F HN 0.051 nan 8.300 nan 0.000 0.498 140 Y N 1.527 122.088 120.300 0.436 0.000 2.474 140 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 140 Y C -2.998 173.207 175.900 0.508 0.000 1.160 140 Y CA -2.082 56.276 58.100 0.431 0.000 1.056 140 Y CB 2.313 40.901 38.460 0.213 0.000 1.330 140 Y HN 0.547 nan 8.280 nan 0.000 0.447 141 P HA 0.150 nan 4.420 nan 0.000 0.277 141 P C 0.019 177.300 177.300 -0.030 0.000 1.276 141 P CA -0.030 62.607 63.100 -0.772 0.000 0.788 141 P CB 1.241 32.593 31.700 -0.581 0.000 1.114 142 R N 0.457 120.792 120.500 -0.276 0.000 2.091 142 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 142 R C 0.242 176.576 176.300 0.056 0.000 1.136 142 R CA 1.478 57.385 56.100 -0.321 0.000 0.959 142 R CB -1.425 28.402 30.300 -0.789 0.000 0.856 142 R HN 0.407 nan 8.270 nan 0.000 0.437 143 E N 0.329 120.512 120.200 -0.029 0.000 2.585 143 E HA 0.268 4.618 4.350 -0.000 0.000 0.252 143 E C -0.914 175.711 176.600 0.042 0.000 0.981 143 E CA 1.080 57.468 56.400 -0.019 0.000 0.943 143 E CB 0.813 30.465 29.700 -0.079 0.000 0.923 143 E HN 0.469 nan 8.360 nan 0.000 0.486 144 A N 3.501 126.322 122.820 0.002 0.000 2.589 144 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 144 A C -1.093 176.444 177.584 -0.078 0.000 1.062 144 A CA -0.907 51.096 52.037 -0.057 0.000 0.686 144 A CB 1.489 20.336 19.000 -0.255 0.000 1.282 144 A HN 0.408 nan 8.150 nan 0.000 0.404 145 K N 1.650 121.992 120.400 -0.096 0.000 2.358 145 K HA 0.658 4.978 4.320 -0.000 0.000 0.260 145 K C -1.699 174.826 176.600 -0.125 0.000 0.956 145 K CA -0.399 55.835 56.287 -0.087 0.000 0.834 145 K CB 1.600 34.056 32.500 -0.072 0.000 1.102 145 K HN 0.474 nan 8.250 nan 0.000 0.431 146 V N 5.008 124.847 119.914 -0.126 0.000 2.378 146 V HA 0.300 4.420 4.120 -0.000 0.000 0.288 146 V C -0.649 175.322 176.094 -0.205 0.000 1.016 146 V CA -0.794 61.383 62.300 -0.205 0.000 0.840 146 V CB 1.441 33.133 31.823 -0.218 0.000 0.994 146 V HN 0.776 nan 8.190 nan 0.000 0.431 147 Q N 3.311 122.967 119.800 -0.241 0.000 2.333 147 Q HA 0.426 4.766 4.340 -0.000 0.000 0.267 147 Q C -1.447 174.420 176.000 -0.221 0.000 1.012 147 Q CA -0.480 55.229 55.803 -0.157 0.000 0.824 147 Q CB 2.832 31.520 28.738 -0.082 0.000 1.290 147 Q HN 0.717 nan 8.270 nan 0.000 0.449 148 W N 2.156 123.455 121.300 -0.002 0.000 2.390 148 W HA 0.358 5.018 4.660 -0.000 0.000 0.312 148 W C 0.056 176.554 176.519 -0.035 0.000 1.123 148 W CA -0.413 56.934 57.345 0.003 0.000 1.202 148 W CB 1.180 30.661 29.460 0.034 0.000 1.251 148 W HN 0.223 nan 8.180 nan 0.000 0.511 149 K N 2.673 123.193 120.400 0.200 0.000 2.507 149 K HA 0.496 4.815 4.320 -0.000 0.000 0.252 149 K C -1.341 175.227 176.600 -0.054 0.000 0.943 149 K CA -0.899 55.410 56.287 0.037 0.000 0.808 149 K CB 2.252 34.739 32.500 -0.021 0.000 1.142 149 K HN 0.129 nan 8.250 nan 0.000 0.426 150 V N 3.594 123.400 119.914 -0.181 0.000 2.313 150 V HA 0.113 4.233 4.120 -0.000 0.000 0.278 150 V C -0.255 175.607 176.094 -0.387 0.000 1.017 150 V CA -0.499 61.532 62.300 -0.448 0.000 0.823 150 V CB 0.940 32.431 31.823 -0.554 0.000 1.010 150 V HN 0.869 nan 8.190 nan 0.000 0.443 151 D N 4.079 124.278 120.400 -0.335 0.000 2.716 151 D HA -0.236 4.404 4.640 -0.000 0.000 0.239 151 D C 1.002 177.222 176.300 -0.133 0.000 1.125 151 D CA 1.306 55.192 54.000 -0.190 0.000 0.681 151 D CB -1.178 39.550 40.800 -0.120 0.000 1.070 151 D HN 1.001 nan 8.370 nan 0.000 0.432 152 N N -2.430 116.194 118.700 -0.126 0.000 2.900 152 N HA -0.300 4.440 4.740 -0.000 0.000 0.240 152 N C 0.014 175.479 175.510 -0.075 0.000 0.953 152 N CA 0.919 53.918 53.050 -0.084 0.000 0.950 152 N CB -0.431 38.018 38.487 -0.063 0.000 1.102 152 N HN 0.449 nan 8.380 nan 0.000 0.593 153 A N 1.219 123.978 122.820 -0.101 0.000 2.276 153 A HA 0.445 4.765 4.320 -0.000 0.000 0.300 153 A C 0.396 177.944 177.584 -0.060 0.000 1.235 153 A CA -0.326 51.662 52.037 -0.082 0.000 0.867 153 A CB 0.513 19.449 19.000 -0.108 0.000 1.137 153 A HN 0.223 nan 8.150 nan 0.000 0.527 154 L N 2.871 124.077 121.223 -0.028 0.000 2.540 154 L HA 0.039 4.379 4.340 -0.000 0.000 0.276 154 L C 0.563 177.443 176.870 0.017 0.000 1.212 154 L CA 0.782 55.623 54.840 0.003 0.000 0.893 154 L CB 0.092 42.152 42.059 0.003 0.000 1.138 154 L HN 0.712 nan 8.230 nan 0.000 0.491 155 Q N 2.088 121.928 119.800 0.068 0.000 2.212 155 Q HA 0.542 4.882 4.340 -0.000 0.000 0.238 155 Q C -0.303 175.748 176.000 0.084 0.000 0.955 155 Q CA -0.305 55.542 55.803 0.074 0.000 0.906 155 Q CB 2.133 30.946 28.738 0.125 0.000 1.215 155 Q HN 0.620 nan 8.270 nan 0.000 0.478 156 S N -1.675 114.062 115.700 0.063 0.000 2.560 156 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 156 S C 0.123 174.751 174.600 0.047 0.000 1.141 156 S CA 0.518 58.754 58.200 0.061 0.000 0.902 156 S CB 0.854 64.079 63.200 0.042 0.000 1.104 156 S HN 0.929 nan 8.310 nan 0.000 0.454 157 G N 3.475 112.306 108.800 0.051 0.000 2.184 157 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 157 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 157 G C 0.126 175.045 174.900 0.031 0.000 0.975 157 G CA 0.783 45.906 45.100 0.039 0.000 0.642 157 G HN 1.489 nan 8.290 nan 0.000 0.536 158 N N -0.208 118.509 118.700 0.029 0.000 2.365 158 N HA 0.376 5.116 4.740 -0.000 0.000 0.257 158 N C 0.118 175.615 175.510 -0.023 0.000 1.287 158 N CA 0.593 53.642 53.050 -0.001 0.000 0.882 158 N CB 0.238 38.715 38.487 -0.016 0.000 1.250 158 N HN 0.933 nan 8.380 nan 0.000 0.507 159 S N -1.028 114.692 115.700 0.034 0.000 2.595 159 S HA 0.637 5.107 4.470 -0.000 0.000 0.281 159 S C -1.000 173.664 174.600 0.106 0.000 1.117 159 S CA -0.716 57.523 58.200 0.065 0.000 0.873 159 S CB 2.484 65.809 63.200 0.209 0.000 1.108 159 S HN 0.124 nan 8.310 nan 0.000 0.477 160 Q N 0.333 120.207 119.800 0.123 0.000 2.389 160 Q HA 0.497 4.837 4.340 -0.000 0.000 0.277 160 Q C -1.281 174.807 176.000 0.146 0.000 1.082 160 Q CA -0.695 55.175 55.803 0.112 0.000 0.810 160 Q CB 2.701 31.484 28.738 0.074 0.000 1.374 160 Q HN 0.767 nan 8.270 nan 0.000 0.422 161 E N 0.532 120.807 120.200 0.125 0.000 2.263 161 E HA 0.635 4.985 4.350 -0.000 0.000 0.264 161 E C -1.160 175.504 176.600 0.107 0.000 0.923 161 E CA -0.694 55.784 56.400 0.130 0.000 0.802 161 E CB 2.370 32.141 29.700 0.118 0.000 1.228 161 E HN 0.304 nan 8.360 nan 0.000 0.417 162 S N 1.009 116.777 115.700 0.115 0.000 2.548 162 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 162 S C -1.704 172.966 174.600 0.116 0.000 1.129 162 S CA -0.669 57.591 58.200 0.099 0.000 0.931 162 S CB 1.715 64.968 63.200 0.088 0.000 1.068 162 S HN 0.280 nan 8.310 nan 0.000 0.480 163 V N 4.612 124.589 119.914 0.106 0.000 2.735 163 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 163 V C 0.236 176.399 176.094 0.115 0.000 1.061 163 V CA -0.140 62.234 62.300 0.124 0.000 0.913 163 V CB 2.022 33.910 31.823 0.108 0.000 1.005 163 V HN 1.134 nan 8.190 nan 0.000 0.428 164 T N 3.033 117.658 114.554 0.119 0.000 2.816 164 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 164 T C 0.017 174.803 174.700 0.143 0.000 0.993 164 T CA -0.572 61.584 62.100 0.093 0.000 0.994 164 T CB 0.912 69.806 68.868 0.044 0.000 1.025 164 T HN 0.694 nan 8.240 nan 0.000 0.529 165 E N 0.642 120.892 120.200 0.083 0.000 2.374 165 E HA 0.107 4.457 4.350 -0.000 0.000 0.260 165 E C 0.152 176.708 176.600 -0.073 0.000 1.101 165 E CA -0.345 56.104 56.400 0.081 0.000 0.907 165 E CB 0.621 30.348 29.700 0.044 0.000 1.014 165 E HN 0.726 nan 8.360 nan 0.000 0.427 166 Q N 1.439 121.109 119.800 -0.217 0.000 2.269 166 Q HA -0.116 4.224 4.340 -0.000 0.000 0.300 166 Q C -0.580 175.228 176.000 -0.321 0.000 1.070 166 Q CA 0.313 55.770 55.803 -0.577 0.000 0.957 166 Q CB 0.306 28.728 28.738 -0.527 0.000 1.131 166 Q HN 0.312 nan 8.270 nan 0.000 0.377 167 D N 1.386 121.593 120.400 -0.322 0.000 2.493 167 D HA -0.071 4.569 4.640 -0.000 0.000 0.240 167 D C 0.870 177.066 176.300 -0.173 0.000 1.142 167 D CA 0.765 54.648 54.000 -0.195 0.000 0.872 167 D CB 0.846 41.543 40.800 -0.171 0.000 1.173 167 D HN 0.591 nan 8.370 nan 0.000 0.467 168 S N 2.955 118.583 115.700 -0.120 0.000 2.423 168 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 168 S C 1.704 176.243 174.600 -0.102 0.000 1.014 168 S CA 0.871 59.008 58.200 -0.104 0.000 0.965 168 S CB -0.085 63.076 63.200 -0.066 0.000 0.785 168 S HN 0.514 nan 8.310 nan 0.000 0.495 169 K N 2.551 122.895 120.400 -0.094 0.000 2.078 169 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 169 K C 1.076 177.618 176.600 -0.097 0.000 1.043 169 K CA 1.600 57.839 56.287 -0.081 0.000 0.960 169 K CB -0.142 32.322 32.500 -0.061 0.000 0.761 169 K HN 0.525 nan 8.250 nan 0.000 0.448 170 D N -1.480 118.853 120.400 -0.113 0.000 2.479 170 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 170 D C -0.495 175.699 176.300 -0.177 0.000 1.177 170 D CA 0.037 53.963 54.000 -0.122 0.000 0.830 170 D CB 0.361 41.110 40.800 -0.085 0.000 1.014 170 D HN 0.078 nan 8.370 nan 0.000 0.503 171 S N -0.720 114.846 115.700 -0.222 0.000 3.402 171 S HA -0.205 4.265 4.470 -0.000 0.000 0.329 171 S C 0.663 175.069 174.600 -0.323 0.000 1.194 171 S CA 1.214 59.231 58.200 -0.305 0.000 0.951 171 S CB -2.554 60.441 63.200 -0.343 0.000 0.975 171 S HN 0.851 nan 8.310 nan 0.000 0.574 172 T N -1.506 112.885 114.554 -0.273 0.000 2.897 172 T HA 0.741 5.091 4.350 -0.000 0.000 0.278 172 T C -0.254 174.153 174.700 -0.488 0.000 0.981 172 T CA -0.630 61.332 62.100 -0.229 0.000 0.973 172 T CB 0.981 69.787 68.868 -0.105 0.000 1.092 172 T HN 0.172 nan 8.240 nan 0.000 0.543 173 Y N -0.791 119.263 120.300 -0.409 0.000 2.549 173 Y HA 0.657 5.207 4.550 -0.000 0.000 0.339 173 Y C 0.482 175.910 175.900 -0.786 0.000 1.053 173 Y CA -0.855 56.898 58.100 -0.578 0.000 1.105 173 Y CB 2.595 40.615 38.460 -0.733 0.000 1.258 173 Y HN 0.749 nan 8.280 nan 0.000 0.478 174 S N 1.836 117.401 115.700 -0.225 0.000 2.570 174 S HA 0.746 5.216 4.470 -0.000 0.000 0.286 174 S C -1.728 172.983 174.600 0.185 0.000 1.099 174 S CA -0.772 57.432 58.200 0.007 0.000 0.913 174 S CB 1.888 65.129 63.200 0.068 0.000 1.085 174 S HN 0.577 nan 8.310 nan 0.000 0.480 175 L N 2.056 123.507 121.223 0.380 0.000 2.466 175 L HA 0.804 5.144 4.340 -0.000 0.000 0.258 175 L C -1.002 176.017 176.870 0.249 0.000 0.973 175 L CA -0.285 54.743 54.840 0.313 0.000 0.826 175 L CB 2.061 44.365 42.059 0.408 0.000 1.372 175 L HN 0.816 nan 8.230 nan 0.000 0.409 176 S N 1.593 117.414 115.700 0.201 0.000 2.566 176 S HA 0.775 5.245 4.470 -0.000 0.000 0.298 176 S C -0.866 173.860 174.600 0.210 0.000 1.083 176 S CA -0.623 57.702 58.200 0.209 0.000 0.978 176 S CB 1.878 65.192 63.200 0.191 0.000 1.073 176 S HN 0.659 nan 8.310 nan 0.000 0.491 177 S N 1.018 116.883 115.700 0.274 0.000 2.594 177 S HA 0.668 5.138 4.470 -0.000 0.000 0.296 177 S C -1.130 173.785 174.600 0.526 0.000 1.124 177 S CA -0.430 57.988 58.200 0.363 0.000 1.011 177 S CB 1.222 64.614 63.200 0.319 0.000 1.016 177 S HN 0.810 nan 8.310 nan 0.000 0.485 178 T N 5.068 119.836 114.554 0.356 0.000 2.786 178 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 178 T C -0.871 173.808 174.700 -0.036 0.000 0.992 178 T CA -0.389 61.823 62.100 0.186 0.000 0.954 178 T CB 1.000 69.926 68.868 0.096 0.000 0.934 178 T HN 0.539 nan 8.240 nan 0.000 0.440 179 L N 4.302 125.273 121.223 -0.420 0.000 2.264 179 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 179 L C -0.266 176.398 176.870 -0.344 0.000 1.044 179 L CA 0.227 54.672 54.840 -0.658 0.000 0.807 179 L CB 0.890 42.096 42.059 -1.423 0.000 1.192 179 L HN 0.576 nan 8.230 nan 0.000 0.425 180 T N 6.784 121.217 114.554 -0.202 0.000 2.786 180 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 180 T C -0.425 174.226 174.700 -0.082 0.000 0.992 180 T CA -0.315 61.706 62.100 -0.131 0.000 0.954 180 T CB 0.685 69.504 68.868 -0.081 0.000 0.934 180 T HN 0.440 nan 8.240 nan 0.000 0.440 181 L N 2.290 123.471 121.223 -0.069 0.000 2.388 181 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 181 L C 0.751 177.629 176.870 0.013 0.000 0.998 181 L CA -1.199 53.648 54.840 0.011 0.000 0.817 181 L CB 2.214 44.339 42.059 0.109 0.000 1.338 181 L HN 0.699 nan 8.230 nan 0.000 0.414 182 S N 0.310 116.038 115.700 0.046 0.000 2.580 182 S HA 0.052 4.522 4.470 -0.000 0.000 0.266 182 S C 0.903 175.553 174.600 0.084 0.000 1.354 182 S CA -0.270 57.955 58.200 0.043 0.000 1.008 182 S CB 1.088 64.317 63.200 0.047 0.000 0.898 182 S HN 0.795 nan 8.310 nan 0.000 0.555 183 K N 1.131 121.572 120.400 0.069 0.000 2.057 183 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 183 K C 2.237 178.931 176.600 0.157 0.000 1.049 183 K CA 1.311 57.671 56.287 0.121 0.000 0.931 183 K CB -0.913 31.633 32.500 0.075 0.000 0.714 183 K HN 0.760 nan 8.250 nan 0.000 0.440 184 A N 1.852 124.731 122.820 0.099 0.000 1.859 184 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 184 A C 1.752 179.394 177.584 0.097 0.000 1.198 184 A CA 2.236 54.320 52.037 0.077 0.000 0.629 184 A CB -0.924 18.106 19.000 0.051 0.000 0.830 184 A HN 0.437 nan 8.150 nan 0.000 0.446 185 D N -1.916 118.559 120.400 0.126 0.000 2.182 185 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 185 D C 1.649 178.117 176.300 0.280 0.000 0.986 185 D CA 1.541 55.645 54.000 0.173 0.000 0.847 185 D CB -0.456 40.449 40.800 0.175 0.000 0.942 185 D HN 0.614 nan 8.370 nan 0.000 0.467 186 Y N 1.746 122.137 120.300 0.152 0.000 2.224 186 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 186 Y C 1.684 177.712 175.900 0.214 0.000 1.146 186 Y CA 1.449 59.670 58.100 0.201 0.000 1.182 186 Y CB -0.064 38.425 38.460 0.048 0.000 0.983 186 Y HN -0.009 nan 8.280 nan 0.000 0.524 187 E N 0.309 120.526 120.200 0.029 0.000 2.482 187 E HA -0.106 4.243 4.350 -0.000 0.000 0.196 187 E C 1.215 177.745 176.600 -0.116 0.000 1.047 187 E CA 0.732 57.077 56.400 -0.091 0.000 0.869 187 E CB -0.089 29.614 29.700 0.004 0.000 0.836 187 E HN 0.614 nan 8.360 nan 0.000 0.520 188 K N 0.123 120.431 120.400 -0.153 0.000 2.446 188 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 188 K C -0.298 175.887 176.600 -0.693 0.000 1.027 188 K CA 0.097 56.167 56.287 -0.361 0.000 1.166 188 K CB 0.178 32.451 32.500 -0.379 0.000 0.869 188 K HN 0.080 nan 8.250 nan 0.000 0.504 189 H N -0.910 118.123 119.070 -0.061 0.000 2.985 189 H HA 0.262 4.818 4.556 -0.000 0.000 0.360 189 H C -0.098 175.166 175.328 -0.107 0.000 1.221 189 H CA -1.068 54.911 56.048 -0.116 0.000 1.121 189 H CB 2.333 31.974 29.762 -0.200 0.000 1.854 189 H HN -0.061 nan 8.280 nan 0.000 0.551 190 K N 0.360 120.747 120.400 -0.020 0.000 2.354 190 K HA 0.281 4.601 4.320 -0.000 0.000 0.210 190 K C -0.479 176.091 176.600 -0.050 0.000 1.184 190 K CA 0.304 56.586 56.287 -0.007 0.000 0.880 190 K CB 0.802 33.294 32.500 -0.012 0.000 1.328 190 K HN 0.257 nan 8.250 nan 0.000 0.466 191 V N 2.945 122.741 119.914 -0.197 0.000 2.432 191 V HA 0.197 4.317 4.120 -0.000 0.000 0.271 191 V C -1.079 174.712 176.094 -0.505 0.000 1.046 191 V CA -0.311 61.847 62.300 -0.238 0.000 0.945 191 V CB 0.425 32.154 31.823 -0.157 0.000 0.992 191 V HN 0.163 nan 8.190 nan 0.000 0.471 192 Y N 3.363 123.421 120.300 -0.403 0.000 2.345 192 Y HA 0.701 5.251 4.550 -0.000 0.000 0.331 192 Y C 0.372 176.135 175.900 -0.228 0.000 0.959 192 Y CA -0.328 57.549 58.100 -0.371 0.000 1.204 192 Y CB 1.776 39.800 38.460 -0.726 0.000 1.135 192 Y HN 0.724 nan 8.280 nan 0.000 0.477 193 A N 2.036 124.900 122.820 0.072 0.000 2.401 193 A HA 0.704 5.024 4.320 -0.000 0.000 0.310 193 A C -1.416 176.196 177.584 0.047 0.000 1.075 193 A CA -0.715 51.355 52.037 0.055 0.000 0.746 193 A CB 1.187 20.169 19.000 -0.031 0.000 1.277 193 A HN 0.798 nan 8.150 nan 0.000 0.425 194 c N 1.611 120.130 118.600 -0.136 0.000 2.301 194 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 194 c C -0.237 173.671 174.090 -0.304 0.000 1.265 194 c CA -0.357 55.697 56.329 -0.459 0.000 1.503 194 c CB -0.187 41.971 42.510 -0.588 0.000 2.195 194 c HN 0.888 nan 8.230 nan 0.000 0.477 195 E N 4.522 124.544 120.200 -0.297 0.000 2.133 195 E HA 0.572 4.922 4.350 -0.000 0.000 0.274 195 E C -1.287 175.184 176.600 -0.215 0.000 0.930 195 E CA -0.297 55.981 56.400 -0.203 0.000 0.770 195 E CB 1.447 31.061 29.700 -0.144 0.000 1.104 195 E HN 0.635 nan 8.360 nan 0.000 0.403 196 V N 3.988 123.789 119.914 -0.189 0.000 2.417 196 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 196 V C -0.128 175.887 176.094 -0.133 0.000 1.024 196 V CA -0.619 61.570 62.300 -0.185 0.000 0.861 196 V CB 1.836 33.530 31.823 -0.215 0.000 0.985 196 V HN 0.692 nan 8.190 nan 0.000 0.436 197 T N 4.948 119.433 114.554 -0.116 0.000 2.779 197 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 197 T C -0.785 173.894 174.700 -0.035 0.000 0.987 197 T CA -0.288 61.766 62.100 -0.076 0.000 0.966 197 T CB 0.383 69.204 68.868 -0.078 0.000 0.933 197 T HN 0.791 nan 8.240 nan 0.000 0.442 198 H N 1.896 120.880 119.070 -0.142 0.000 3.085 198 H HA 0.178 4.733 4.556 -0.000 0.000 0.356 198 H C 0.556 175.834 175.328 -0.084 0.000 1.178 198 H CA -0.439 55.523 56.048 -0.144 0.000 1.214 198 H CB 1.896 31.526 29.762 -0.220 0.000 1.881 198 H HN 0.668 nan 8.280 nan 0.000 0.538 199 Q N 2.494 121.888 119.800 -0.677 0.000 2.217 199 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 199 Q C 1.340 177.265 176.000 -0.125 0.000 0.988 199 Q CA 2.149 57.733 55.803 -0.365 0.000 0.878 199 Q CB -0.218 28.287 28.738 -0.388 0.000 0.909 199 Q HN 0.808 nan 8.270 nan 0.000 0.424 200 G N -0.193 108.652 108.800 0.075 0.000 2.920 200 G HA2 0.125 4.085 3.960 -0.000 0.000 0.208 200 G HA3 0.125 4.085 3.960 -0.000 0.000 0.208 200 G C 0.174 175.147 174.900 0.123 0.000 1.159 200 G CA -0.183 45.034 45.100 0.196 0.000 0.784 200 G HN 0.167 nan 8.290 nan 0.000 0.535 201 L N 1.342 122.618 121.223 0.088 0.000 2.305 201 L HA 0.222 4.562 4.340 -0.000 0.000 0.284 201 L C 1.688 178.557 176.870 -0.002 0.000 1.013 201 L CA -0.594 54.263 54.840 0.029 0.000 0.819 201 L CB 1.995 44.060 42.059 0.011 0.000 1.227 201 L HN 0.172 nan 8.230 nan 0.000 0.417 202 S N 0.954 116.650 115.700 -0.006 0.000 2.383 202 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 202 S C 0.716 175.303 174.600 -0.023 0.000 1.030 202 S CA 0.767 58.958 58.200 -0.014 0.000 1.002 202 S CB -0.229 62.964 63.200 -0.011 0.000 0.829 202 S HN 0.692 nan 8.310 nan 0.000 0.467 203 S N 0.562 116.246 115.700 -0.027 0.000 2.546 203 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 203 S C -3.417 171.157 174.600 -0.044 0.000 1.121 203 S CA -1.801 56.379 58.200 -0.035 0.000 0.887 203 S CB 1.110 64.290 63.200 -0.032 0.000 1.094 203 S HN 0.000 nan 8.310 nan 0.000 0.474 204 P HA 0.115 nan 4.420 nan 0.000 0.263 204 P C -0.900 176.356 177.300 -0.074 0.000 1.168 204 P CA -0.048 63.013 63.100 -0.066 0.000 0.759 204 P CB 0.256 31.916 31.700 -0.067 0.000 0.782 205 V N 3.935 123.793 119.914 -0.092 0.000 2.532 205 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 205 V C 0.420 176.443 176.094 -0.119 0.000 1.041 205 V CA -0.056 62.182 62.300 -0.102 0.000 0.926 205 V CB 1.966 33.717 31.823 -0.119 0.000 0.992 205 V HN 0.513 nan 8.190 nan 0.000 0.457 206 T N 4.444 118.934 114.554 -0.106 0.000 2.876 206 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 206 T C -0.801 173.843 174.700 -0.094 0.000 1.014 206 T CA -0.847 61.189 62.100 -0.106 0.000 0.986 206 T CB 1.551 70.369 68.868 -0.083 0.000 1.021 206 T HN 0.453 nan 8.240 nan 0.000 0.458 207 K N 2.036 122.382 120.400 -0.091 0.000 2.427 207 K HA 0.816 5.135 4.320 -0.000 0.000 0.252 207 K C -0.687 175.922 176.600 0.015 0.000 0.931 207 K CA -0.747 55.512 56.287 -0.047 0.000 0.793 207 K CB 2.215 34.669 32.500 -0.077 0.000 1.211 207 K HN 0.874 nan 8.250 nan 0.000 0.426 208 S N 0.760 116.503 115.700 0.071 0.000 2.643 208 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 208 S C -1.014 173.715 174.600 0.215 0.000 1.166 208 S CA -0.969 57.288 58.200 0.095 0.000 0.815 208 S CB 1.262 64.460 63.200 -0.002 0.000 1.139 208 S HN 0.516 nan 8.310 nan 0.000 0.472 209 F N -1.110 118.936 119.950 0.159 0.000 2.685 209 F HA 0.754 5.281 4.527 -0.000 0.000 0.315 209 F C -1.452 174.460 175.800 0.186 0.000 1.126 209 F CA -1.090 56.999 58.000 0.147 0.000 0.950 209 F CB 0.993 40.083 39.000 0.149 0.000 1.360 209 F HN 0.520 nan 8.300 nan 0.000 0.469 210 N N 1.495 120.418 118.700 0.370 0.000 2.392 210 N HA 0.277 5.017 4.740 -0.000 0.000 0.283 210 N C -1.022 174.730 175.510 0.403 0.000 1.003 210 N CA -0.730 52.467 53.050 0.244 0.000 0.892 210 N CB 2.292 40.870 38.487 0.150 0.000 1.193 210 N HN 0.737 nan 8.380 nan 0.000 0.487 211 R N 0.782 121.489 120.500 0.346 0.000 2.523 211 R HA 0.043 4.383 4.340 -0.000 0.000 0.281 211 R C 1.101 177.520 176.300 0.199 0.000 0.969 211 R CA 1.626 57.907 56.100 0.303 0.000 1.093 211 R CB -0.202 30.104 30.300 0.010 0.000 0.917 211 R HN 0.863 nan 8.270 nan 0.000 0.408 212 G N 3.366 112.292 108.800 0.209 0.000 2.304 212 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 212 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 212 G C 0.389 175.357 174.900 0.113 0.000 1.014 212 G CA 0.462 45.642 45.100 0.132 0.000 0.619 212 G HN 0.737 nan 8.290 nan 0.000 0.525 213 E N 0.485 120.770 120.200 0.143 0.000 2.321 213 E HA 0.316 4.666 4.350 -0.000 0.000 0.189 213 E C 0.666 177.324 176.600 0.096 0.000 1.125 213 E CA 0.089 56.558 56.400 0.114 0.000 1.005 213 E CB -0.108 29.668 29.700 0.125 0.000 1.140 213 E HN 0.594 nan 8.360 nan 0.000 0.457 214 C N 0.000 119.343 119.300 0.072 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.037 59.018 0.031 0.000 1.963 214 C CB 0.000 27.723 27.740 -0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568