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 1gy6_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKPIWEQIGS SFIQHYYQLF DNDRTQLGAI YIDASCLTWE GQQFQGKAAI DATA SEQUENCE VEKLSSLPFQ KIQHSITAQD HQPTPDSCII SMVVGQLKAD EDPIMGFHQM DATA SEQUENCE FLLKNINDAW VCTNDMFRLA LHN 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.232 176.300 -0.114 0.000 2.045 3 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 3 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 4 K N 0.459 120.776 120.400 -0.138 0.000 2.258 4 K HA 0.511 4.829 4.320 -0.003 0.000 0.264 4 K C -2.342 174.064 176.600 -0.323 0.000 1.007 4 K CA -1.074 55.092 56.287 -0.202 0.000 0.941 4 K CB -0.025 32.365 32.500 -0.185 0.000 0.966 4 K HN 0.113 nan 8.250 nan 0.000 0.480 5 P HA -0.021 nan 4.420 nan 0.000 0.269 5 P C 0.638 177.458 177.300 -0.800 0.000 1.215 5 P CA -0.053 62.517 63.100 -0.882 0.000 0.780 5 P CB 0.465 31.096 31.700 -1.782 0.000 0.898 6 I N 1.550 121.780 120.570 -0.567 0.000 2.194 6 I HA -0.253 3.915 4.170 -0.003 0.000 0.246 6 I C 1.545 177.514 176.117 -0.247 0.000 1.093 6 I CA 1.552 62.684 61.300 -0.279 0.000 1.355 6 I CB -0.206 37.753 38.000 -0.070 0.000 1.046 6 I HN 0.505 nan 8.210 nan 0.000 0.413 7 W N 0.982 122.210 121.300 -0.120 0.000 2.425 7 W HA -0.113 4.546 4.660 -0.002 0.000 0.277 7 W C 2.043 178.430 176.519 -0.221 0.000 1.231 7 W CA 1.088 58.322 57.345 -0.184 0.000 1.248 7 W CB -0.952 28.453 29.460 -0.093 0.000 1.117 7 W HN 0.165 nan 8.180 nan 0.000 0.568 8 E N 0.609 120.543 120.200 -0.443 0.000 2.158 8 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 8 E C 2.183 178.555 176.600 -0.380 0.000 0.982 8 E CA 1.186 57.380 56.400 -0.344 0.000 0.823 8 E CB -0.226 29.307 29.700 -0.279 0.000 0.766 8 E HN 0.481 nan 8.360 nan 0.000 0.468 9 Q N 0.240 119.847 119.800 -0.322 0.000 2.050 9 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 9 Q C 2.317 178.174 176.000 -0.239 0.000 0.980 9 Q CA 1.540 57.201 55.803 -0.237 0.000 0.840 9 Q CB -0.044 28.578 28.738 -0.193 0.000 0.898 9 Q HN 0.397 nan 8.270 nan 0.000 0.424 10 I N 0.198 120.590 120.570 -0.298 0.000 2.202 10 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 10 I C 2.370 178.309 176.117 -0.297 0.000 1.091 10 I CA 1.194 62.276 61.300 -0.365 0.000 1.368 10 I CB -0.593 36.980 38.000 -0.712 0.000 1.058 10 I HN 0.264 nan 8.210 nan 0.000 0.410 11 G N 0.491 109.064 108.800 -0.378 0.000 2.421 11 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.216 11 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.216 11 G C 1.815 176.547 174.900 -0.280 0.000 1.171 11 G CA 1.110 46.003 45.100 -0.345 0.000 0.775 11 G HN 0.501 nan 8.290 nan 0.000 0.543 12 S N 0.360 115.768 115.700 -0.488 0.000 2.402 12 S HA -0.050 4.418 4.470 -0.003 0.000 0.229 12 S C 2.408 177.005 174.600 -0.004 0.000 1.021 12 S CA 1.709 59.840 58.200 -0.114 0.000 0.974 12 S CB -0.343 62.799 63.200 -0.097 0.000 0.800 12 S HN 0.202 nan 8.310 nan 0.000 0.484 13 S N 1.199 116.873 115.700 -0.044 0.000 2.383 13 S HA 0.080 4.548 4.470 -0.003 0.000 0.227 13 S C 1.326 175.950 174.600 0.039 0.000 1.026 13 S CA 1.098 59.296 58.200 -0.004 0.000 0.981 13 S CB -0.590 62.597 63.200 -0.022 0.000 0.818 13 S HN 0.633 nan 8.310 nan 0.000 0.472 14 F N 2.607 122.531 119.950 -0.045 0.000 2.102 14 F HA -0.118 4.407 4.527 -0.003 0.000 0.298 14 F C 1.781 177.546 175.800 -0.059 0.000 1.105 14 F CA 1.139 59.115 58.000 -0.040 0.000 1.239 14 F CB -0.310 38.623 39.000 -0.112 0.000 0.991 14 F HN 0.068 nan 8.300 nan 0.000 0.474 15 I N 0.964 121.500 120.570 -0.056 0.000 2.208 15 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 15 I C 2.506 178.657 176.117 0.056 0.000 1.097 15 I CA 1.660 62.953 61.300 -0.011 0.000 1.363 15 I CB -1.707 36.512 38.000 0.365 0.000 1.051 15 I HN 0.410 nan 8.210 nan 0.000 0.413 16 Q N -0.038 119.805 119.800 0.072 0.000 2.084 16 Q HA -0.261 4.077 4.340 -0.003 0.000 0.202 16 Q C 2.435 178.463 176.000 0.047 0.000 0.978 16 Q CA 1.849 57.710 55.803 0.096 0.000 0.844 16 Q CB -0.271 28.502 28.738 0.057 0.000 0.898 16 Q HN 0.635 nan 8.270 nan 0.000 0.426 17 H N -1.296 117.660 119.070 -0.191 0.000 2.321 17 H HA -0.214 4.340 4.556 -0.002 0.000 0.300 17 H C 2.011 177.141 175.328 -0.329 0.000 1.087 17 H CA 1.447 57.351 56.048 -0.240 0.000 1.319 17 H CB -0.132 29.467 29.762 -0.273 0.000 1.379 17 H HN 0.428 nan 8.280 nan 0.000 0.501 18 Y N 0.460 120.362 120.300 -0.663 0.000 2.097 18 Y HA -0.345 4.203 4.550 -0.003 0.000 0.282 18 Y C 1.833 177.464 175.900 -0.448 0.000 1.152 18 Y CA 2.106 59.735 58.100 -0.785 0.000 1.136 18 Y CB -0.658 37.046 38.460 -1.261 0.000 0.975 18 Y HN 0.271 nan 8.280 nan 0.000 0.498 19 Y N -0.077 120.208 120.300 -0.025 0.000 2.373 19 Y HA -0.194 4.354 4.550 -0.004 0.000 0.293 19 Y C 2.785 178.673 175.900 -0.020 0.000 1.129 19 Y CA 1.346 59.418 58.100 -0.046 0.000 1.226 19 Y CB -0.389 38.093 38.460 0.036 0.000 1.000 19 Y HN 0.240 nan 8.280 nan 0.000 0.549 20 Q N 0.505 120.364 119.800 0.098 0.000 2.079 20 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 20 Q C 2.000 178.022 176.000 0.038 0.000 0.974 20 Q CA 1.378 57.230 55.803 0.082 0.000 0.840 20 Q CB -0.151 28.627 28.738 0.068 0.000 0.898 20 Q HN 0.530 nan 8.270 nan 0.000 0.430 21 L N -0.520 120.677 121.223 -0.043 0.000 2.056 21 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 21 L C 2.233 179.035 176.870 -0.112 0.000 1.078 21 L CA 0.947 55.723 54.840 -0.107 0.000 0.749 21 L CB -0.376 41.543 42.059 -0.234 0.000 0.901 21 L HN 0.287 nan 8.230 nan 0.000 0.433 22 F N 0.944 120.709 119.950 -0.309 0.000 2.134 22 F HA -0.269 4.255 4.527 -0.005 0.000 0.299 22 F C 2.041 177.840 175.800 -0.001 0.000 1.097 22 F CA 1.505 59.373 58.000 -0.220 0.000 1.264 22 F CB 0.108 38.892 39.000 -0.361 0.000 1.001 22 F HN 0.150 nan 8.300 nan 0.000 0.479 23 D N -0.761 119.834 120.400 0.324 0.000 2.323 23 D HA -0.059 4.579 4.640 -0.003 0.000 0.209 23 D C 1.289 177.675 176.300 0.144 0.000 0.973 23 D CA 0.717 54.873 54.000 0.260 0.000 0.874 23 D CB -0.174 40.761 40.800 0.225 0.000 0.930 23 D HN 0.381 nan 8.370 nan 0.000 0.521 24 N N 0.367 119.122 118.700 0.090 0.000 2.297 24 N HA -0.001 4.737 4.740 -0.003 0.000 0.208 24 N C -0.540 174.980 175.510 0.017 0.000 1.176 24 N CA 0.343 53.423 53.050 0.049 0.000 0.882 24 N CB 1.514 40.024 38.487 0.038 0.000 1.134 24 N HN 0.197 nan 8.380 nan 0.000 0.489 25 D N 0.145 120.537 120.400 -0.013 0.000 3.171 25 D HA -0.010 4.628 4.640 -0.003 0.000 0.240 25 D C 0.543 176.773 176.300 -0.115 0.000 1.432 25 D CA -0.267 53.703 54.000 -0.050 0.000 0.892 25 D CB -0.421 40.355 40.800 -0.040 0.000 1.499 25 D HN 0.158 nan 8.370 nan 0.000 0.597 26 R N -0.072 120.329 120.500 -0.165 0.000 2.241 26 R HA -0.104 4.234 4.340 -0.003 0.000 0.224 26 R C 1.340 177.467 176.300 -0.288 0.000 1.101 26 R CA 1.702 57.606 56.100 -0.327 0.000 0.995 26 R CB -0.925 29.054 30.300 -0.535 0.000 0.870 26 R HN 0.223 nan 8.270 nan 0.000 0.463 27 T N -2.132 112.305 114.554 -0.195 0.000 3.113 27 T HA 0.015 4.363 4.350 -0.003 0.000 0.263 27 T C 1.325 175.950 174.700 -0.126 0.000 1.143 27 T CA 0.370 62.373 62.100 -0.161 0.000 1.090 27 T CB 0.158 68.953 68.868 -0.122 0.000 0.922 27 T HN 0.172 nan 8.240 nan 0.000 0.521 28 Q N 0.108 119.832 119.800 -0.127 0.000 2.246 28 Q HA 0.402 4.740 4.340 -0.003 0.000 0.202 28 Q C 1.796 177.723 176.000 -0.122 0.000 0.883 28 Q CA -0.041 55.704 55.803 -0.096 0.000 0.952 28 Q CB -0.064 28.633 28.738 -0.070 0.000 1.078 28 Q HN 0.518 nan 8.270 nan 0.000 0.493 29 L N -0.171 120.953 121.223 -0.165 0.000 2.353 29 L HA -0.088 4.250 4.340 -0.003 0.000 0.220 29 L C 1.966 178.804 176.870 -0.054 0.000 1.133 29 L CA 0.898 55.624 54.840 -0.191 0.000 0.798 29 L CB -0.360 41.568 42.059 -0.217 0.000 0.922 29 L HN 0.282 nan 8.230 nan 0.000 0.445 30 G N -0.466 108.352 108.800 0.030 0.000 2.462 30 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.220 30 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.220 30 G C 1.740 176.676 174.900 0.060 0.000 1.121 30 G CA 0.702 45.878 45.100 0.127 0.000 0.758 30 G HN 0.487 nan 8.290 nan 0.000 0.559 31 A N 0.979 123.780 122.820 -0.033 0.000 2.024 31 A HA -0.009 4.309 4.320 -0.003 0.000 0.220 31 A C 2.052 179.586 177.584 -0.084 0.000 1.164 31 A CA 1.649 53.659 52.037 -0.045 0.000 0.643 31 A CB -0.283 18.683 19.000 -0.056 0.000 0.806 31 A HN 0.844 nan 8.150 nan 0.000 0.451 32 I N -5.291 115.158 120.570 -0.203 0.000 3.941 32 I HA 0.411 4.579 4.170 -0.003 0.000 0.335 32 I C -0.079 175.953 176.117 -0.142 0.000 1.402 32 I CA -0.961 60.226 61.300 -0.188 0.000 1.112 32 I CB -0.764 37.041 38.000 -0.326 0.000 1.043 32 I HN 0.176 nan 8.210 nan 0.000 0.395 33 Y N 1.107 121.472 120.300 0.108 0.000 2.659 33 Y HA 0.754 5.303 4.550 -0.001 0.000 0.333 33 Y C 0.325 176.267 175.900 0.071 0.000 1.064 33 Y CA -1.425 56.740 58.100 0.110 0.000 1.141 33 Y CB 1.733 40.253 38.460 0.100 0.000 1.316 33 Y HN 0.012 nan 8.280 nan 0.000 0.509 34 I N -2.602 118.127 120.570 0.264 0.000 3.023 34 I HA 0.516 4.684 4.170 -0.003 0.000 0.312 34 I C -0.138 176.043 176.117 0.107 0.000 1.056 34 I CA -0.866 60.519 61.300 0.141 0.000 1.033 34 I CB 1.516 39.574 38.000 0.096 0.000 1.233 34 I HN 0.431 nan 8.210 nan 0.000 0.462 35 D N 2.174 122.613 120.400 0.065 0.000 2.182 35 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 35 D C 1.671 177.989 176.300 0.030 0.000 0.986 35 D CA 1.931 55.956 54.000 0.040 0.000 0.847 35 D CB 0.018 40.835 40.800 0.028 0.000 0.942 35 D HN 0.688 nan 8.370 nan 0.000 0.467 36 A N -0.095 122.748 122.820 0.038 0.000 2.370 36 A HA 0.235 4.553 4.320 -0.003 0.000 0.238 36 A C 0.868 178.476 177.584 0.039 0.000 1.289 36 A CA -0.192 51.864 52.037 0.031 0.000 0.885 36 A CB 0.070 19.087 19.000 0.029 0.000 0.961 36 A HN -0.022 nan 8.150 nan 0.000 0.499 37 S N -0.672 115.056 115.700 0.046 0.000 2.579 37 S HA 0.288 4.757 4.470 -0.003 0.000 0.275 37 S C -0.057 174.547 174.600 0.006 0.000 1.345 37 S CA -0.064 58.168 58.200 0.054 0.000 1.031 37 S CB 0.841 64.087 63.200 0.075 0.000 0.892 37 S HN 0.567 nan 8.310 nan 0.000 0.529 38 C N 3.714 123.039 119.300 0.042 0.000 2.498 38 C HA 0.796 5.254 4.460 -0.003 0.000 0.316 38 C C -0.944 174.101 174.990 0.092 0.000 1.209 38 C CA -0.728 58.320 59.018 0.051 0.000 1.518 38 C CB 0.291 28.067 27.740 0.060 0.000 2.147 38 C HN 0.811 nan 8.230 nan 0.000 0.483 39 L N 5.267 126.566 121.223 0.126 0.000 2.365 39 L HA 0.751 5.089 4.340 -0.003 0.000 0.273 39 L C -0.219 176.829 176.870 0.296 0.000 1.000 39 L CA 0.371 55.349 54.840 0.229 0.000 0.819 39 L CB 2.278 44.480 42.059 0.238 0.000 1.284 39 L HN 0.753 nan 8.230 nan 0.000 0.418 40 T N 4.869 119.604 114.554 0.303 0.000 2.791 40 T HA 0.322 4.670 4.350 -0.003 0.000 0.288 40 T C -1.461 173.508 174.700 0.447 0.000 0.999 40 T CA -0.061 62.219 62.100 0.301 0.000 0.952 40 T CB 0.642 69.612 68.868 0.169 0.000 0.938 40 T HN 0.581 nan 8.240 nan 0.000 0.444 41 W N 3.947 125.454 121.300 0.346 0.000 2.424 41 W HA 0.239 4.895 4.660 -0.007 0.000 0.318 41 W C -0.380 176.359 176.519 0.367 0.000 1.016 41 W CA -0.673 56.918 57.345 0.410 0.000 1.268 41 W CB 0.555 30.242 29.460 0.378 0.000 1.297 41 W HN 0.741 nan 8.180 nan 0.000 0.428 42 E N 3.334 123.589 120.200 0.092 0.000 2.360 42 E HA -0.228 4.120 4.350 -0.003 0.000 0.238 42 E C 1.045 177.734 176.600 0.148 0.000 1.186 42 E CA 1.610 58.055 56.400 0.075 0.000 0.719 42 E CB -1.428 28.352 29.700 0.133 0.000 1.236 42 E HN 1.050 nan 8.360 nan 0.000 0.386 43 G N -0.257 108.623 108.800 0.132 0.000 2.184 43 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.264 43 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.264 43 G C 0.194 175.160 174.900 0.110 0.000 0.975 43 G CA 0.822 45.983 45.100 0.102 0.000 0.642 43 G HN 0.365 nan 8.290 nan 0.000 0.536 44 Q N -0.055 119.858 119.800 0.187 0.000 2.256 44 Q HA 0.544 4.882 4.340 -0.003 0.000 0.257 44 Q C -0.145 175.853 176.000 -0.004 0.000 0.936 44 Q CA -0.419 55.425 55.803 0.068 0.000 0.903 44 Q CB 1.635 30.462 28.738 0.148 0.000 1.263 44 Q HN 0.438 nan 8.270 nan 0.000 0.440 45 Q N 2.226 121.882 119.800 -0.239 0.000 2.271 45 Q HA 0.419 4.757 4.340 -0.003 0.000 0.258 45 Q C -1.590 174.090 176.000 -0.534 0.000 0.936 45 Q CA -0.362 55.323 55.803 -0.196 0.000 0.909 45 Q CB 0.748 29.428 28.738 -0.097 0.000 1.253 45 Q HN 0.456 nan 8.270 nan 0.000 0.440 46 F N 2.426 122.405 119.950 0.048 0.000 2.460 46 F HA 0.340 4.870 4.527 0.006 0.000 0.341 46 F C -0.302 175.485 175.800 -0.022 0.000 1.130 46 F CA -0.676 57.324 58.000 -0.000 0.000 0.962 46 F CB 1.817 40.801 39.000 -0.026 0.000 1.171 46 F HN 0.394 nan 8.300 nan 0.000 0.436 47 Q N 2.236 122.078 119.800 0.072 0.000 2.307 47 Q HA 0.677 5.015 4.340 -0.003 0.000 0.262 47 Q C 0.055 176.067 176.000 0.020 0.000 0.961 47 Q CA -0.876 54.946 55.803 0.031 0.000 0.882 47 Q CB 2.193 30.934 28.738 0.005 0.000 1.264 47 Q HN 0.969 nan 8.270 nan 0.000 0.446 48 G N 1.624 110.423 108.800 -0.002 0.000 2.719 48 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.686 48 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.686 48 G C 0.058 174.929 174.900 -0.049 0.000 1.201 48 G CA -0.225 44.867 45.100 -0.014 0.000 0.768 48 G HN 0.680 nan 8.290 nan 0.000 0.629 49 K N 0.825 121.198 120.400 -0.044 0.000 2.063 49 K HA -0.032 4.286 4.320 -0.003 0.000 0.208 49 K C 2.905 179.471 176.600 -0.056 0.000 1.048 49 K CA 2.431 58.682 56.287 -0.060 0.000 0.928 49 K CB -0.324 32.188 32.500 0.020 0.000 0.713 49 K HN 1.103 nan 8.250 nan 0.000 0.442 50 A N 1.091 123.892 122.820 -0.031 0.000 1.865 50 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 50 A C 2.356 179.912 177.584 -0.045 0.000 1.191 50 A CA 2.160 54.178 52.037 -0.033 0.000 0.623 50 A CB -0.952 18.037 19.000 -0.017 0.000 0.826 50 A HN 0.506 nan 8.150 nan 0.000 0.444 51 A N -0.479 122.331 122.820 -0.017 0.000 1.930 51 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 51 A C 2.140 179.692 177.584 -0.053 0.000 1.175 51 A CA 1.477 53.529 52.037 0.025 0.000 0.627 51 A CB -0.568 18.505 19.000 0.120 0.000 0.815 51 A HN 0.506 nan 8.150 nan 0.000 0.443 52 I N -0.637 119.872 120.570 -0.101 0.000 2.202 52 I HA -0.194 3.974 4.170 -0.003 0.000 0.242 52 I C 2.320 178.275 176.117 -0.270 0.000 1.091 52 I CA 1.101 62.267 61.300 -0.223 0.000 1.368 52 I CB -0.251 37.528 38.000 -0.368 0.000 1.058 52 I HN 0.143 nan 8.210 nan 0.000 0.410 53 V N 0.648 120.450 119.914 -0.186 0.000 2.427 53 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 53 V C 2.479 178.438 176.094 -0.225 0.000 1.051 53 V CA 1.950 64.150 62.300 -0.167 0.000 1.048 53 V CB -0.593 31.178 31.823 -0.087 0.000 0.666 53 V HN 0.427 nan 8.190 nan 0.000 0.456 54 E N 1.088 121.167 120.200 -0.202 0.000 2.077 54 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 54 E C 2.058 178.468 176.600 -0.317 0.000 0.989 54 E CA 1.677 57.952 56.400 -0.209 0.000 0.800 54 E CB -0.303 29.315 29.700 -0.138 0.000 0.746 54 E HN 0.462 nan 8.360 nan 0.000 0.452 55 K N 0.406 120.534 120.400 -0.453 0.000 2.002 55 K HA -0.070 4.248 4.320 -0.003 0.000 0.209 55 K C 2.135 178.328 176.600 -0.679 0.000 1.048 55 K CA 1.791 57.655 56.287 -0.705 0.000 0.930 55 K CB -0.685 31.019 32.500 -1.327 0.000 0.714 55 K HN 0.284 nan 8.250 nan 0.000 0.438 56 L N 0.299 121.132 121.223 -0.650 0.000 2.083 56 L HA -0.138 4.201 4.340 -0.003 0.000 0.209 56 L C 2.351 178.886 176.870 -0.558 0.000 1.083 56 L CA 1.397 55.834 54.840 -0.672 0.000 0.752 56 L CB -0.498 41.191 42.059 -0.616 0.000 0.899 56 L HN 0.160 nan 8.230 nan 0.000 0.433 57 S N -0.212 115.229 115.700 -0.432 0.000 2.382 57 S HA -0.162 4.306 4.470 -0.003 0.000 0.228 57 S C 2.134 176.524 174.600 -0.350 0.000 1.027 57 S CA 1.528 59.519 58.200 -0.349 0.000 0.991 57 S CB -0.238 62.810 63.200 -0.254 0.000 0.823 57 S HN 0.614 nan 8.310 nan 0.000 0.469 58 S N 1.228 116.718 115.700 -0.350 0.000 2.515 58 S HA 0.089 4.557 4.470 -0.003 0.000 0.231 58 S C 0.581 174.964 174.600 -0.362 0.000 0.987 58 S CA -0.027 57.989 58.200 -0.306 0.000 0.936 58 S CB -0.781 62.266 63.200 -0.254 0.000 0.766 58 S HN 0.363 nan 8.310 nan 0.000 0.528 59 L N 3.035 123.954 121.223 -0.506 0.000 2.578 59 L HA 0.138 4.476 4.340 -0.003 0.000 0.279 59 L C -1.571 174.877 176.870 -0.703 0.000 1.227 59 L CA -1.129 53.345 54.840 -0.611 0.000 0.900 59 L CB -0.087 41.475 42.059 -0.828 0.000 1.144 59 L HN 0.172 nan 8.230 nan 0.000 0.496 60 P HA 0.024 nan 4.420 nan 0.000 0.238 60 P C -1.052 176.216 177.300 -0.053 0.000 1.714 60 P CA 0.199 63.189 63.100 -0.185 0.000 0.908 60 P CB -0.712 30.969 31.700 -0.033 0.000 1.893 61 F N -2.514 117.448 119.950 0.020 0.000 2.645 61 F HA 0.514 5.038 4.527 -0.004 0.000 0.310 61 F C 0.784 176.592 175.800 0.015 0.000 1.102 61 F CA -1.201 56.814 58.000 0.026 0.000 0.952 61 F CB 0.478 39.506 39.000 0.046 0.000 1.326 61 F HN -0.376 nan 8.300 nan 0.000 0.456 62 Q N 0.874 120.859 119.800 0.308 0.000 2.200 62 Q HA 0.261 4.599 4.340 -0.003 0.000 0.197 62 Q C -0.366 175.779 176.000 0.242 0.000 0.953 62 Q CA 1.144 57.062 55.803 0.192 0.000 0.851 62 Q CB 0.225 29.026 28.738 0.104 0.000 0.938 62 Q HN 0.744 nan 8.270 nan 0.000 0.488 63 K N -0.034 120.493 120.400 0.210 0.000 2.375 63 K HA 0.642 4.960 4.320 -0.003 0.000 0.249 63 K C -0.999 175.584 176.600 -0.027 0.000 0.942 63 K CA -0.433 55.924 56.287 0.117 0.000 0.806 63 K CB 2.798 35.331 32.500 0.055 0.000 1.227 63 K HN -0.039 nan 8.250 nan 0.000 0.430 64 I N 1.166 121.695 120.570 -0.067 0.000 2.827 64 I HA 0.238 4.406 4.170 -0.003 0.000 0.298 64 I C -1.941 174.103 176.117 -0.122 0.000 1.235 64 I CA -0.446 60.692 61.300 -0.271 0.000 1.021 64 I CB 2.379 40.031 38.000 -0.580 0.000 1.259 64 I HN 0.685 nan 8.210 nan 0.000 0.427 65 Q N 4.619 124.293 119.800 -0.210 0.000 2.305 65 Q HA 0.487 4.825 4.340 -0.003 0.000 0.271 65 Q C -1.943 173.927 176.000 -0.216 0.000 1.046 65 Q CA -0.651 55.096 55.803 -0.093 0.000 0.798 65 Q CB 1.768 30.474 28.738 -0.053 0.000 1.286 65 Q HN 0.730 nan 8.270 nan 0.000 0.435 66 H N 0.521 119.541 119.070 -0.083 0.000 2.529 66 H HA 0.604 5.158 4.556 -0.004 0.000 0.348 66 H C -1.117 174.174 175.328 -0.062 0.000 1.152 66 H CA -0.458 55.520 56.048 -0.116 0.000 1.202 66 H CB 2.316 31.907 29.762 -0.284 0.000 1.562 66 H HN 0.450 nan 8.280 nan 0.000 0.515 67 S N 2.286 118.054 115.700 0.113 0.000 2.557 67 S HA 0.423 4.891 4.470 -0.003 0.000 0.291 67 S C -0.990 173.630 174.600 0.035 0.000 1.116 67 S CA -0.809 57.420 58.200 0.049 0.000 0.992 67 S CB 0.361 63.575 63.200 0.023 0.000 1.028 67 S HN 0.421 nan 8.310 nan 0.000 0.484 68 I N 5.110 125.670 120.570 -0.017 0.000 2.312 68 I HA 0.209 4.377 4.170 -0.003 0.000 0.291 68 I C 1.783 177.867 176.117 -0.054 0.000 1.031 68 I CA -0.025 61.245 61.300 -0.051 0.000 1.293 68 I CB 0.626 38.626 38.000 0.001 0.000 1.403 68 I HN 0.900 nan 8.210 nan 0.000 0.484 69 T N 2.239 116.727 114.554 -0.109 0.000 3.051 69 T HA 0.437 4.785 4.350 -0.003 0.000 0.255 69 T C 0.610 175.275 174.700 -0.059 0.000 1.085 69 T CA 0.133 62.184 62.100 -0.080 0.000 1.109 69 T CB 0.457 69.263 68.868 -0.102 0.000 0.921 69 T HN 0.645 nan 8.240 nan 0.000 0.488 70 A N 1.416 124.195 122.820 -0.069 0.000 2.566 70 A HA 0.660 4.978 4.320 -0.003 0.000 0.297 70 A C -1.597 175.972 177.584 -0.024 0.000 1.059 70 A CA -1.222 50.794 52.037 -0.035 0.000 0.691 70 A CB 1.405 20.383 19.000 -0.038 0.000 1.282 70 A HN 0.477 nan 8.150 nan 0.000 0.401 71 Q N 1.600 121.399 119.800 -0.001 0.000 2.285 71 Q HA 0.680 5.018 4.340 -0.003 0.000 0.269 71 Q C -1.813 174.110 176.000 -0.128 0.000 1.030 71 Q CA -0.849 54.931 55.803 -0.038 0.000 0.788 71 Q CB 2.595 31.387 28.738 0.089 0.000 1.266 71 Q HN 0.504 nan 8.270 nan 0.000 0.438 72 D N 1.817 122.059 120.400 -0.262 0.000 2.350 72 D HA 0.463 5.101 4.640 -0.003 0.000 0.245 72 D C -1.004 175.043 176.300 -0.421 0.000 1.036 72 D CA -0.382 53.498 54.000 -0.201 0.000 0.848 72 D CB 1.619 42.378 40.800 -0.068 0.000 1.307 72 D HN 0.572 nan 8.370 nan 0.000 0.469 73 H N 0.054 119.228 119.070 0.174 0.000 2.806 73 H HA 0.446 5.000 4.556 -0.003 0.000 0.367 73 H C -0.565 174.881 175.328 0.196 0.000 1.136 73 H CA -0.590 55.584 56.048 0.210 0.000 1.178 73 H CB 2.143 32.075 29.762 0.284 0.000 1.718 73 H HN 0.035 nan 8.280 nan 0.000 0.540 74 Q N 2.235 122.099 119.800 0.106 0.000 2.379 74 Q HA 0.358 4.696 4.340 -0.003 0.000 0.278 74 Q C -2.887 172.906 176.000 -0.345 0.000 1.068 74 Q CA -2.207 53.430 55.803 -0.277 0.000 0.816 74 Q CB 3.530 32.151 28.738 -0.196 0.000 1.387 74 Q HN 0.400 nan 8.270 nan 0.000 0.413 75 P HA 0.164 nan 4.420 nan 0.000 0.287 75 P C -0.879 176.285 177.300 -0.227 0.000 1.270 75 P CA -0.269 62.620 63.100 -0.351 0.000 0.844 75 P CB 1.468 32.875 31.700 -0.487 0.000 1.068 76 T N -2.006 112.498 114.554 -0.083 0.000 2.950 76 T HA 0.493 4.841 4.350 -0.003 0.000 0.288 76 T C -1.919 172.764 174.700 -0.028 0.000 1.035 76 T CA -2.058 60.010 62.100 -0.054 0.000 1.028 76 T CB 0.621 69.484 68.868 -0.008 0.000 1.109 76 T HN 0.079 nan 8.240 nan 0.000 0.514 77 P HA 0.049 nan 4.420 nan 0.000 0.220 77 P C 0.432 177.739 177.300 0.011 0.000 1.148 77 P CA 0.781 63.875 63.100 -0.011 0.000 0.803 77 P CB 0.065 31.757 31.700 -0.013 0.000 0.782 78 D N -0.975 119.436 120.400 0.018 0.000 2.538 78 D HA 0.107 4.745 4.640 -0.003 0.000 0.234 78 D C 0.024 176.353 176.300 0.048 0.000 1.191 78 D CA 0.144 54.160 54.000 0.027 0.000 0.828 78 D CB -0.286 40.527 40.800 0.021 0.000 0.981 78 D HN -0.077 nan 8.370 nan 0.000 0.490 79 S N -0.865 114.879 115.700 0.074 0.000 3.586 79 S HA -0.177 4.291 4.470 -0.003 0.000 0.309 79 S C 0.506 175.245 174.600 0.232 0.000 1.195 79 S CA 0.278 58.560 58.200 0.137 0.000 0.895 79 S CB -2.053 61.198 63.200 0.084 0.000 0.983 79 S HN 0.453 nan 8.310 nan 0.000 0.563 80 C N 0.573 119.992 119.300 0.199 0.000 2.531 80 C HA 0.863 5.321 4.460 -0.003 0.000 0.369 80 C C 0.613 175.731 174.990 0.214 0.000 1.258 80 C CA -0.804 58.378 59.018 0.274 0.000 1.876 80 C CB 0.846 28.679 27.740 0.154 0.000 2.256 80 C HN 0.615 nan 8.230 nan 0.000 0.510 81 I N 1.157 121.838 120.570 0.185 0.000 2.582 81 I HA 0.487 4.655 4.170 -0.003 0.000 0.292 81 I C -0.920 175.238 176.117 0.068 0.000 1.066 81 I CA -0.235 61.098 61.300 0.054 0.000 1.053 81 I CB 1.392 39.333 38.000 -0.099 0.000 1.241 81 I HN 0.428 nan 8.210 nan 0.000 0.421 82 I N 4.188 124.797 120.570 0.065 0.000 2.404 82 I HA 0.386 4.554 4.170 -0.003 0.000 0.293 82 I C -0.333 175.868 176.117 0.140 0.000 0.992 82 I CA -0.196 61.154 61.300 0.084 0.000 1.149 82 I CB 1.855 39.877 38.000 0.038 0.000 1.315 82 I HN 0.445 nan 8.210 nan 0.000 0.446 83 S N 7.086 122.903 115.700 0.195 0.000 2.519 83 S HA 0.593 5.061 4.470 -0.003 0.000 0.309 83 S C -0.628 174.064 174.600 0.153 0.000 1.100 83 S CA -0.625 57.702 58.200 0.212 0.000 1.059 83 S CB 1.647 65.129 63.200 0.471 0.000 1.008 83 S HN 0.579 nan 8.310 nan 0.000 0.478 84 M N 4.397 123.997 119.600 -0.000 0.000 2.190 84 M HA 0.609 5.087 4.480 -0.003 0.000 0.312 84 M C -1.870 174.439 176.300 0.015 0.000 0.990 84 M CA -0.491 54.815 55.300 0.011 0.000 0.927 84 M CB 0.910 33.494 32.600 -0.026 0.000 1.571 84 M HN 0.419 nan 8.290 nan 0.000 0.427 85 V N 4.962 124.920 119.914 0.073 0.000 2.680 85 V HA 0.701 4.819 4.120 -0.003 0.000 0.309 85 V C -1.029 175.007 176.094 -0.097 0.000 1.052 85 V CA -0.810 61.529 62.300 0.065 0.000 0.908 85 V CB 1.946 33.953 31.823 0.307 0.000 1.001 85 V HN 0.676 nan 8.190 nan 0.000 0.431 86 V N 3.349 123.125 119.914 -0.229 0.000 2.735 86 V HA 1.067 5.185 4.120 -0.003 0.000 0.310 86 V C 0.115 175.801 176.094 -0.679 0.000 1.061 86 V CA 0.684 62.692 62.300 -0.488 0.000 0.913 86 V CB 1.662 33.336 31.823 -0.248 0.000 1.005 86 V HN 1.184 nan 8.190 nan 0.000 0.428 87 G N 4.565 112.680 108.800 -1.142 0.000 2.561 87 G HA2 0.510 4.468 3.960 -0.003 0.000 0.310 87 G HA3 0.510 4.468 3.960 -0.003 0.000 0.310 87 G C -1.855 172.766 174.900 -0.466 0.000 1.292 87 G CA -0.602 44.043 45.100 -0.759 0.000 0.811 87 G HN 0.721 nan 8.290 nan 0.000 0.482 88 Q N -0.951 118.875 119.800 0.043 0.000 2.451 88 Q HA 0.697 5.035 4.340 -0.003 0.000 0.281 88 Q C -1.275 174.854 176.000 0.215 0.000 1.099 88 Q CA -0.880 55.008 55.803 0.142 0.000 0.806 88 Q CB 2.936 31.684 28.738 0.018 0.000 1.419 88 Q HN 0.684 nan 8.270 nan 0.000 0.427 89 L N -1.903 119.345 121.223 0.042 0.000 2.415 89 L HA 0.739 5.077 4.340 -0.003 0.000 0.256 89 L C -1.263 175.484 176.870 -0.206 0.000 1.010 89 L CA -0.784 53.921 54.840 -0.226 0.000 0.826 89 L CB 1.972 43.692 42.059 -0.564 0.000 1.405 89 L HN 0.477 nan 8.230 nan 0.000 0.410 90 K N 1.322 121.563 120.400 -0.265 0.000 2.541 90 K HA 0.872 5.190 4.320 -0.003 0.000 0.250 90 K C -1.579 174.862 176.600 -0.264 0.000 0.950 90 K CA -0.537 55.633 56.287 -0.196 0.000 0.805 90 K CB 1.958 34.386 32.500 -0.121 0.000 1.166 90 K HN 1.065 nan 8.250 nan 0.000 0.430 91 A N 4.479 127.145 122.820 -0.257 0.000 2.271 91 A HA 0.441 4.759 4.320 -0.003 0.000 0.317 91 A C -0.110 177.403 177.584 -0.117 0.000 1.245 91 A CA -0.277 51.570 52.037 -0.316 0.000 0.857 91 A CB 0.399 19.145 19.000 -0.422 0.000 1.175 91 A HN 1.033 nan 8.150 nan 0.000 0.512 92 D N 0.969 121.327 120.400 -0.070 0.000 3.740 92 D HA -0.185 4.453 4.640 -0.003 0.000 0.147 92 D C 0.304 176.596 176.300 -0.013 0.000 0.885 92 D CA 1.889 55.887 54.000 -0.003 0.000 1.051 92 D CB -0.303 40.526 40.800 0.050 0.000 0.480 92 D HN 0.663 nan 8.370 nan 0.000 0.469 93 E N 1.659 121.861 120.200 0.004 0.000 2.451 93 E HA 0.154 4.502 4.350 -0.003 0.000 0.194 93 E C -0.382 176.218 176.600 -0.001 0.000 1.027 93 E CA 0.063 56.463 56.400 0.000 0.000 0.914 93 E CB -0.057 29.648 29.700 0.009 0.000 1.054 93 E HN 0.304 nan 8.360 nan 0.000 0.461 94 D N 1.684 122.080 120.400 -0.007 0.000 2.358 94 D HA 0.209 4.847 4.640 -0.003 0.000 0.244 94 D C -2.181 174.108 176.300 -0.017 0.000 1.163 94 D CA -1.775 52.223 54.000 -0.004 0.000 0.945 94 D CB 0.185 40.987 40.800 0.003 0.000 1.152 94 D HN -0.119 nan 8.370 nan 0.000 0.451 95 P HA 0.094 nan 4.420 nan 0.000 0.269 95 P C 0.016 177.298 177.300 -0.031 0.000 1.215 95 P CA -0.075 63.017 63.100 -0.014 0.000 0.780 95 P CB 0.528 32.226 31.700 -0.004 0.000 0.898 96 I N 2.750 123.302 120.570 -0.030 0.000 2.692 96 I HA 0.047 4.215 4.170 -0.003 0.000 0.284 96 I C 0.627 176.714 176.117 -0.049 0.000 1.159 96 I CA 0.783 62.058 61.300 -0.042 0.000 1.423 96 I CB 0.102 38.086 38.000 -0.027 0.000 1.380 96 I HN 0.140 nan 8.210 nan 0.000 0.580 97 M N 4.352 123.916 119.600 -0.061 0.000 2.457 97 M HA 0.391 4.870 4.480 -0.003 0.000 0.300 97 M C 0.061 176.326 176.300 -0.059 0.000 1.141 97 M CA -0.511 54.730 55.300 -0.097 0.000 0.901 97 M CB 1.667 34.219 32.600 -0.080 0.000 1.687 97 M HN 0.607 nan 8.290 nan 0.000 0.449 98 G N 1.775 110.485 108.800 -0.151 0.000 2.562 98 G HA2 0.696 4.654 3.960 -0.003 0.000 0.275 98 G HA3 0.696 4.654 3.960 -0.003 0.000 0.275 98 G C -1.154 173.698 174.900 -0.079 0.000 1.196 98 G CA -0.249 44.779 45.100 -0.121 0.000 0.908 98 G HN 0.702 nan 8.290 nan 0.000 0.524 99 F N -1.323 118.410 119.950 -0.361 0.000 2.693 99 F HA 0.607 5.131 4.527 -0.005 0.000 0.309 99 F C -1.230 174.193 175.800 -0.628 0.000 1.129 99 F CA -1.394 56.331 58.000 -0.459 0.000 0.948 99 F CB 1.525 40.389 39.000 -0.227 0.000 1.315 99 F HN 0.472 nan 8.300 nan 0.000 0.447 100 H N 1.756 120.676 119.070 -0.250 0.000 2.600 100 H HA 0.534 5.089 4.556 -0.003 0.000 0.357 100 H C -1.524 173.754 175.328 -0.083 0.000 1.106 100 H CA -0.588 55.318 56.048 -0.236 0.000 1.193 100 H CB 2.364 31.995 29.762 -0.219 0.000 1.594 100 H HN 0.863 nan 8.280 nan 0.000 0.526 101 Q N 2.318 122.187 119.800 0.114 0.000 2.377 101 Q HA 0.496 4.834 4.340 -0.003 0.000 0.279 101 Q C -1.578 174.327 176.000 -0.157 0.000 1.049 101 Q CA -0.725 55.100 55.803 0.037 0.000 0.825 101 Q CB 3.160 32.061 28.738 0.272 0.000 1.401 101 Q HN 0.565 nan 8.270 nan 0.000 0.404 102 M N 3.506 122.897 119.600 -0.350 0.000 2.457 102 M HA 0.563 5.041 4.480 -0.003 0.000 0.300 102 M C -2.007 174.043 176.300 -0.418 0.000 1.141 102 M CA -0.482 54.666 55.300 -0.254 0.000 0.901 102 M CB 1.449 33.994 32.600 -0.091 0.000 1.687 102 M HN 0.731 nan 8.290 nan 0.000 0.449 103 F N 3.815 123.806 119.950 0.068 0.000 2.565 103 F HA 0.601 5.128 4.527 -0.001 0.000 0.313 103 F C -0.862 174.924 175.800 -0.023 0.000 1.091 103 F CA -0.905 57.105 58.000 0.018 0.000 0.915 103 F CB 1.812 40.783 39.000 -0.050 0.000 1.208 103 F HN 0.429 nan 8.300 nan 0.000 0.453 104 L N 4.429 125.752 121.223 0.168 0.000 2.313 104 L HA 0.697 5.035 4.340 -0.003 0.000 0.283 104 L C -1.387 175.511 176.870 0.048 0.000 1.013 104 L CA -0.408 54.489 54.840 0.096 0.000 0.816 104 L CB 1.091 43.203 42.059 0.089 0.000 1.236 104 L HN 0.524 nan 8.230 nan 0.000 0.419 105 L N 4.737 125.985 121.223 0.043 0.000 2.342 105 L HA 0.675 5.013 4.340 -0.003 0.000 0.271 105 L C -0.494 176.564 176.870 0.314 0.000 1.008 105 L CA -0.811 54.079 54.840 0.083 0.000 0.818 105 L CB 1.873 43.932 42.059 -0.001 0.000 1.296 105 L HN 0.590 nan 8.230 nan 0.000 0.427 106 K N 1.433 121.986 120.400 0.256 0.000 2.502 106 K HA 0.305 4.623 4.320 -0.003 0.000 0.257 106 K C -1.306 175.095 176.600 -0.331 0.000 0.938 106 K CA -0.756 55.554 56.287 0.038 0.000 0.819 106 K CB 2.132 34.630 32.500 -0.003 0.000 1.333 106 K HN 0.545 nan 8.250 nan 0.000 0.434 107 N N 4.339 122.516 118.700 -0.872 0.000 2.420 107 N HA 0.289 5.027 4.740 -0.003 0.000 0.249 107 N C -1.221 174.025 175.510 -0.439 0.000 1.033 107 N CA -0.096 52.364 53.050 -0.983 0.000 0.944 107 N CB 0.360 38.005 38.487 -1.405 0.000 1.113 107 N HN 0.498 nan 8.380 nan 0.000 0.502 108 I N 2.847 123.254 120.570 -0.271 0.000 2.466 108 I HA 0.213 4.381 4.170 -0.003 0.000 0.289 108 I C 0.009 176.061 176.117 -0.108 0.000 1.026 108 I CA -0.758 60.454 61.300 -0.145 0.000 1.078 108 I CB 1.349 39.303 38.000 -0.077 0.000 1.249 108 I HN 0.452 nan 8.210 nan 0.000 0.429 109 N N 4.176 122.823 118.700 -0.087 0.000 2.758 109 N HA -0.212 4.526 4.740 -0.003 0.000 0.248 109 N C -0.065 175.406 175.510 -0.065 0.000 1.076 109 N CA 1.217 54.232 53.050 -0.058 0.000 0.696 109 N CB -0.980 37.489 38.487 -0.031 0.000 0.979 109 N HN 0.903 nan 8.380 nan 0.000 0.550 110 D N -1.889 118.450 120.400 -0.102 0.000 2.723 110 D HA -0.189 4.449 4.640 -0.003 0.000 0.236 110 D C -0.500 175.747 176.300 -0.088 0.000 1.138 110 D CA 1.518 55.459 54.000 -0.098 0.000 0.676 110 D CB -1.110 39.663 40.800 -0.045 0.000 1.069 110 D HN 0.824 nan 8.370 nan 0.000 0.430 111 A N -0.095 122.638 122.820 -0.144 0.000 2.540 111 A HA 0.530 4.848 4.320 -0.003 0.000 0.297 111 A C -1.017 176.496 177.584 -0.118 0.000 1.056 111 A CA -0.745 51.259 52.037 -0.055 0.000 0.700 111 A CB 0.751 19.765 19.000 0.024 0.000 1.280 111 A HN 0.126 nan 8.150 nan 0.000 0.398 112 W N 1.920 123.256 121.300 0.060 0.000 2.311 112 W HA 0.477 5.135 4.660 -0.005 0.000 0.310 112 W C 0.375 176.931 176.519 0.062 0.000 1.274 112 W CA 0.383 57.757 57.345 0.048 0.000 1.215 112 W CB 1.600 31.095 29.460 0.057 0.000 1.227 112 W HN 0.794 nan 8.180 nan 0.000 0.523 113 V N 1.199 121.236 119.914 0.206 0.000 3.078 113 V HA 0.554 4.672 4.120 -0.003 0.000 0.311 113 V C -0.827 175.291 176.094 0.039 0.000 1.138 113 V CA -1.741 60.641 62.300 0.136 0.000 1.007 113 V CB 1.299 33.185 31.823 0.104 0.000 1.045 113 V HN 0.578 nan 8.190 nan 0.000 0.432 114 C N 3.130 122.447 119.300 0.027 0.000 2.325 114 C HA 0.642 5.100 4.460 -0.003 0.000 0.347 114 C C 1.854 176.983 174.990 0.231 0.000 1.263 114 C CA 0.692 59.726 59.018 0.028 0.000 1.806 114 C CB 0.107 27.890 27.740 0.072 0.000 2.405 114 C HN 1.247 nan 8.230 nan 0.000 0.537 115 T N 1.960 116.613 114.554 0.165 0.000 3.040 115 T HA 0.204 4.552 4.350 -0.003 0.000 0.252 115 T C 0.437 175.241 174.700 0.173 0.000 1.064 115 T CA 0.384 62.581 62.100 0.161 0.000 1.110 115 T CB -0.101 68.827 68.868 0.101 0.000 0.921 115 T HN 0.755 nan 8.240 nan 0.000 0.480 116 N N 1.437 120.251 118.700 0.190 0.000 2.287 116 N HA 0.425 5.163 4.740 -0.003 0.000 0.289 116 N C -2.316 173.332 175.510 0.230 0.000 1.066 116 N CA -0.381 52.774 53.050 0.174 0.000 0.841 116 N CB 2.586 41.142 38.487 0.114 0.000 1.599 116 N HN 0.217 nan 8.380 nan 0.000 0.476 117 D N 2.275 122.813 120.400 0.230 0.000 2.964 117 D HA 0.463 5.101 4.640 -0.003 0.000 0.234 117 D C -1.261 175.131 176.300 0.153 0.000 1.223 117 D CA -0.171 53.955 54.000 0.212 0.000 0.889 117 D CB 1.574 42.652 40.800 0.463 0.000 1.609 117 D HN 0.362 nan 8.370 nan 0.000 0.523 118 M N 3.342 122.965 119.600 0.038 0.000 2.327 118 M HA 0.441 4.919 4.480 -0.003 0.000 0.298 118 M C -1.362 174.995 176.300 0.095 0.000 1.065 118 M CA -0.997 54.358 55.300 0.093 0.000 0.916 118 M CB 2.602 35.221 32.600 0.033 0.000 1.630 118 M HN 0.374 nan 8.290 nan 0.000 0.442 119 F N 3.270 123.207 119.950 -0.021 0.000 2.556 119 F HA 0.721 5.245 4.527 -0.005 0.000 0.314 119 F C -1.256 174.412 175.800 -0.220 0.000 1.106 119 F CA -0.481 57.435 58.000 -0.140 0.000 0.911 119 F CB 1.394 40.221 39.000 -0.288 0.000 1.190 119 F HN 0.442 nan 8.300 nan 0.000 0.448 120 R N 6.554 126.431 120.500 -1.038 0.000 2.564 120 R HA 0.426 4.764 4.340 -0.003 0.000 0.284 120 R C -1.451 174.323 176.300 -0.878 0.000 1.031 120 R CA -0.876 54.786 56.100 -0.729 0.000 0.904 120 R CB 2.383 32.515 30.300 -0.279 0.000 1.199 120 R HN 0.750 nan 8.270 nan 0.000 0.443 121 L N 1.737 122.600 121.223 -0.600 0.000 2.436 121 L HA 0.333 4.671 4.340 -0.003 0.000 0.265 121 L C 0.751 177.513 176.870 -0.180 0.000 1.168 121 L CA -0.364 54.282 54.840 -0.323 0.000 0.815 121 L CB 1.013 43.006 42.059 -0.110 0.000 1.109 121 L HN 0.662 nan 8.230 nan 0.000 0.462 122 A N 2.628 125.349 122.820 -0.165 0.000 2.450 122 A HA 0.311 4.629 4.320 -0.003 0.000 0.255 122 A C 0.635 178.151 177.584 -0.114 0.000 1.096 122 A CA -0.620 51.355 52.037 -0.103 0.000 0.778 122 A CB 0.357 19.253 19.000 -0.173 0.000 1.031 122 A HN 0.630 nan 8.150 nan 0.000 0.494 123 L N 2.085 123.348 121.223 0.066 0.000 1.886 123 L HA -0.022 4.316 4.340 -0.003 0.000 0.226 123 L C 1.062 178.043 176.870 0.185 0.000 1.091 123 L CA 1.530 56.425 54.840 0.093 0.000 0.799 123 L CB -1.735 40.384 42.059 0.100 0.000 0.889 123 L HN 0.846 nan 8.230 nan 0.000 0.429 124 H N 0.094 119.163 119.070 -0.001 0.000 3.113 124 H HA -0.111 4.443 4.556 -0.004 0.000 0.358 124 H C -0.056 175.273 175.328 0.001 0.000 1.239 124 H CA 0.124 56.171 56.048 -0.001 0.000 1.199 124 H CB -1.929 27.831 29.762 -0.002 0.000 1.577 124 H HN 0.676 nan 8.280 nan 0.000 0.430 125 N N 0.000 118.754 118.700 0.090 0.000 1.763 125 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 125 N CA 0.000 53.082 53.050 0.053 0.000 0.885 125 N CB 0.000 38.504 38.487 0.028 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667