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 1is5_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMYLTVGG VVNSNATRFS INVGESTDSI AMHMDHRFSY DATA SEQUENCE GADQNVLVLN SLVHNVGWQQ EERSKKFPFT KGDHFQTTIT FDTHTFYIQL DATA SEQUENCE SNGETVEFPN RNKDAAFNLI YLAGDARLTF VRLE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.310 176.300 0.017 0.000 2.045 2 D CA 0.000 54.002 54.000 0.004 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 R N 0.671 121.183 120.500 0.021 0.000 2.707 3 R HA 0.703 5.046 4.340 0.005 0.000 0.270 3 R C -0.521 175.817 176.300 0.063 0.000 1.083 3 R CA -0.674 55.466 56.100 0.066 0.000 1.182 3 R CB 0.424 30.782 30.300 0.095 0.000 1.084 3 R HN 0.480 nan 8.270 nan 0.000 0.528 4 A N 1.753 124.630 122.820 0.095 0.000 2.320 4 A HA 0.282 4.605 4.320 0.005 0.000 0.287 4 A C -0.596 177.056 177.584 0.113 0.000 1.181 4 A CA -0.574 51.507 52.037 0.074 0.000 0.831 4 A CB 0.370 19.402 19.000 0.054 0.000 1.102 4 A HN 0.808 nan 8.150 nan 0.000 0.513 5 E N 1.148 121.399 120.200 0.086 0.000 2.293 5 E HA 0.544 4.897 4.350 0.005 0.000 0.270 5 E C -1.582 175.067 176.600 0.081 0.000 0.879 5 E CA -0.827 55.634 56.400 0.103 0.000 0.756 5 E CB 2.543 32.279 29.700 0.060 0.000 1.208 5 E HN 0.335 nan 8.360 nan 0.000 0.428 6 V N 2.665 122.638 119.914 0.098 0.000 2.443 6 V HA 0.438 4.561 4.120 0.005 0.000 0.293 6 V C -0.420 175.735 176.094 0.102 0.000 1.021 6 V CA -0.661 61.688 62.300 0.082 0.000 0.848 6 V CB 1.500 33.365 31.823 0.070 0.000 0.998 6 V HN 0.545 nan 8.190 nan 0.000 0.424 7 R N 3.843 124.395 120.500 0.086 0.000 2.561 7 R HA 0.477 4.820 4.340 0.005 0.000 0.297 7 R C 0.232 176.581 176.300 0.082 0.000 0.969 7 R CA -0.296 55.857 56.100 0.088 0.000 0.879 7 R CB 0.925 31.262 30.300 0.062 0.000 1.178 7 R HN 0.862 nan 8.270 nan 0.000 0.445 8 N N 2.458 121.215 118.700 0.096 0.000 2.776 8 N HA -0.189 4.554 4.740 0.005 0.000 0.250 8 N C -1.079 174.484 175.510 0.088 0.000 1.112 8 N CA 0.679 53.780 53.050 0.085 0.000 0.733 8 N CB -0.825 37.698 38.487 0.060 0.000 1.097 8 N HN 0.500 nan 8.380 nan 0.000 0.558 9 I N 0.861 121.496 120.570 0.108 0.000 2.371 9 I HA 0.294 4.466 4.170 0.005 0.000 0.282 9 I C -2.231 173.981 176.117 0.158 0.000 1.031 9 I CA -1.853 59.514 61.300 0.111 0.000 1.180 9 I CB 1.053 39.112 38.000 0.098 0.000 1.336 9 I HN -0.241 nan 8.210 nan 0.000 0.467 10 P HA -0.073 nan 4.420 nan 0.000 0.263 10 P C -0.594 176.897 177.300 0.319 0.000 1.195 10 P CA -0.004 63.215 63.100 0.198 0.000 0.762 10 P CB 0.161 31.938 31.700 0.127 0.000 0.799 11 F N 5.270 125.357 119.950 0.228 0.000 2.368 11 F HA 0.339 4.868 4.527 0.004 0.000 0.362 11 F C 0.228 176.267 175.800 0.398 0.000 1.137 11 F CA -1.217 56.980 58.000 0.328 0.000 1.161 11 F CB -0.142 39.120 39.000 0.437 0.000 1.265 11 F HN 0.139 nan 8.300 nan 0.000 0.530 12 K N 4.193 124.802 120.400 0.350 0.000 2.185 12 K HA 0.458 4.781 4.320 0.005 0.000 0.240 12 K C -0.979 175.454 176.600 -0.278 0.000 0.983 12 K CA -1.325 55.014 56.287 0.088 0.000 0.873 12 K CB 1.504 34.031 32.500 0.045 0.000 1.118 12 K HN 0.418 nan 8.250 nan 0.000 0.441 13 L N 1.800 122.750 121.223 -0.456 0.000 2.628 13 L HA -0.022 4.321 4.340 0.005 0.000 0.274 13 L C 1.200 177.783 176.870 -0.479 0.000 1.209 13 L CA 1.993 56.379 54.840 -0.758 0.000 0.930 13 L CB -0.330 41.497 42.059 -0.387 0.000 1.183 13 L HN 0.966 nan 8.230 nan 0.000 0.492 14 G N 2.786 111.262 108.800 -0.540 0.000 2.176 14 G HA2 -0.281 3.682 3.960 0.005 0.000 0.253 14 G HA3 -0.281 3.682 3.960 0.005 0.000 0.253 14 G C 0.401 175.214 174.900 -0.145 0.000 0.979 14 G CA 0.217 45.149 45.100 -0.281 0.000 0.641 14 G HN 0.471 nan 8.290 nan 0.000 0.530 15 M N -0.462 119.075 119.600 -0.105 0.000 2.368 15 M HA 0.676 5.159 4.480 0.005 0.000 0.311 15 M C -0.246 176.162 176.300 0.178 0.000 1.168 15 M CA -0.594 54.815 55.300 0.181 0.000 1.044 15 M CB 1.045 33.851 32.600 0.345 0.000 1.506 15 M HN 0.089 nan 8.290 nan 0.000 0.475 16 Y N 0.995 121.459 120.300 0.272 0.000 2.446 16 Y HA 0.587 5.140 4.550 0.004 0.000 0.345 16 Y C -0.872 175.070 175.900 0.070 0.000 0.984 16 Y CA -0.971 57.273 58.100 0.239 0.000 1.058 16 Y CB 1.629 40.179 38.460 0.151 0.000 1.220 16 Y HN 0.441 nan 8.280 nan 0.000 0.455 17 L N 2.775 124.054 121.223 0.093 0.000 2.325 17 L HA 0.727 5.070 4.340 0.005 0.000 0.281 17 L C -0.786 176.116 176.870 0.054 0.000 1.004 17 L CA 0.025 54.783 54.840 -0.137 0.000 0.823 17 L CB 1.516 43.245 42.059 -0.550 0.000 1.236 17 L HN 0.620 nan 8.230 nan 0.000 0.415 18 T N 5.147 119.741 114.554 0.067 0.000 2.812 18 T HA 0.661 5.014 4.350 0.005 0.000 0.282 18 T C -0.734 173.926 174.700 -0.067 0.000 0.990 18 T CA -0.428 61.725 62.100 0.089 0.000 0.960 18 T CB 1.386 70.376 68.868 0.203 0.000 0.948 18 T HN 0.554 nan 8.240 nan 0.000 0.438 19 V N 0.769 120.584 119.914 -0.164 0.000 2.769 19 V HA 1.069 5.192 4.120 0.005 0.000 0.312 19 V C 0.110 175.788 176.094 -0.694 0.000 1.061 19 V CA -0.812 61.247 62.300 -0.401 0.000 0.931 19 V CB 1.701 33.438 31.823 -0.142 0.000 1.010 19 V HN 0.957 nan 8.190 nan 0.000 0.433 20 G N 0.599 108.624 108.800 -1.292 0.000 2.519 20 G HA2 0.918 4.881 3.960 0.005 0.000 0.307 20 G HA3 0.918 4.881 3.960 0.005 0.000 0.307 20 G C -0.388 173.932 174.900 -0.966 0.000 1.266 20 G CA -0.290 44.110 45.100 -1.167 0.000 0.970 20 G HN 1.529 nan 8.290 nan 0.000 0.481 21 G N -1.640 106.403 108.800 -1.262 0.000 2.490 21 G HA2 0.616 4.579 3.960 0.005 0.000 0.308 21 G HA3 0.616 4.579 3.960 0.005 0.000 0.308 21 G C -1.941 172.420 174.900 -0.900 0.000 1.286 21 G CA -0.241 44.270 45.100 -0.982 0.000 0.825 21 G HN 1.219 nan 8.290 nan 0.000 0.479 22 V N 0.117 119.714 119.914 -0.528 0.000 2.638 22 V HA 0.552 4.675 4.120 0.005 0.000 0.306 22 V C 0.056 176.031 176.094 -0.198 0.000 1.052 22 V CA -0.766 61.282 62.300 -0.420 0.000 0.885 22 V CB 1.575 33.114 31.823 -0.473 0.000 0.999 22 V HN 0.682 nan 8.190 nan 0.000 0.424 23 V N 3.783 123.627 119.914 -0.116 0.000 2.614 23 V HA 0.181 4.304 4.120 0.005 0.000 0.291 23 V C 0.663 176.627 176.094 -0.216 0.000 1.049 23 V CA -0.381 61.781 62.300 -0.231 0.000 1.038 23 V CB 0.614 32.359 31.823 -0.130 0.000 0.980 23 V HN 0.945 nan 8.190 nan 0.000 0.481 24 N N 2.161 120.730 118.700 -0.217 0.000 2.453 24 N HA 0.121 4.864 4.740 0.005 0.000 0.253 24 N C 0.040 175.446 175.510 -0.175 0.000 1.252 24 N CA -0.348 52.605 53.050 -0.161 0.000 0.917 24 N CB 0.372 38.788 38.487 -0.119 0.000 1.117 24 N HN 0.712 nan 8.380 nan 0.000 0.442 25 S N 1.761 117.390 115.700 -0.120 0.000 2.579 25 S HA 0.041 4.513 4.470 0.005 0.000 0.275 25 S C 0.636 175.175 174.600 -0.102 0.000 1.345 25 S CA -0.501 57.637 58.200 -0.104 0.000 1.031 25 S CB 0.328 63.493 63.200 -0.059 0.000 0.892 25 S HN 0.720 nan 8.310 nan 0.000 0.529 26 N N -0.979 117.664 118.700 -0.096 0.000 2.753 26 N HA -0.180 4.563 4.740 0.005 0.000 0.251 26 N C -0.009 175.460 175.510 -0.068 0.000 1.097 26 N CA 0.940 53.953 53.050 -0.061 0.000 0.786 26 N CB -1.847 36.622 38.487 -0.030 0.000 1.137 26 N HN 0.817 nan 8.380 nan 0.000 0.566 27 A N -0.121 122.606 122.820 -0.156 0.000 2.498 27 A HA 0.315 4.638 4.320 0.005 0.000 0.239 27 A C 1.492 179.087 177.584 0.020 0.000 1.068 27 A CA 1.012 52.977 52.037 -0.120 0.000 0.766 27 A CB 0.372 19.193 19.000 -0.299 0.000 1.003 27 A HN 0.230 nan 8.150 nan 0.000 0.497 28 T N 1.234 115.861 114.554 0.122 0.000 2.904 28 T HA 0.172 4.525 4.350 0.005 0.000 0.243 28 T C 0.747 175.630 174.700 0.304 0.000 1.024 28 T CA 1.330 63.549 62.100 0.199 0.000 1.158 28 T CB -0.116 68.835 68.868 0.138 0.000 0.867 28 T HN 0.907 nan 8.240 nan 0.000 0.429 29 R N -0.191 120.460 120.500 0.251 0.000 2.728 29 R HA 0.508 4.851 4.340 0.005 0.000 0.274 29 R C -1.875 174.542 176.300 0.195 0.000 1.032 29 R CA -0.945 55.263 56.100 0.180 0.000 0.866 29 R CB 0.786 31.016 30.300 -0.117 0.000 1.263 29 R HN 0.303 nan 8.270 nan 0.000 0.475 30 F N -0.798 119.139 119.950 -0.021 0.000 2.645 30 F HA 0.799 5.329 4.527 0.005 0.000 0.310 30 F C -1.434 174.281 175.800 -0.141 0.000 1.102 30 F CA -0.694 57.247 58.000 -0.098 0.000 0.952 30 F CB 2.059 40.970 39.000 -0.149 0.000 1.326 30 F HN 0.857 nan 8.300 nan 0.000 0.456 31 S N 1.308 116.941 115.700 -0.111 0.000 2.595 31 S HA 0.841 5.314 4.470 0.005 0.000 0.281 31 S C -1.310 173.209 174.600 -0.134 0.000 1.117 31 S CA -0.825 57.201 58.200 -0.290 0.000 0.873 31 S CB 1.959 64.929 63.200 -0.383 0.000 1.108 31 S HN 0.777 nan 8.310 nan 0.000 0.477 32 I N 1.900 122.350 120.570 -0.200 0.000 2.441 32 I HA 0.456 4.629 4.170 0.005 0.000 0.295 32 I C -0.638 175.306 176.117 -0.288 0.000 0.994 32 I CA -0.679 60.533 61.300 -0.147 0.000 1.144 32 I CB 1.584 39.559 38.000 -0.042 0.000 1.314 32 I HN 0.600 nan 8.210 nan 0.000 0.445 33 N N 5.357 123.834 118.700 -0.371 0.000 2.352 33 N HA 0.484 5.227 4.740 0.005 0.000 0.291 33 N C -1.384 173.943 175.510 -0.305 0.000 1.040 33 N CA -0.398 52.394 53.050 -0.432 0.000 0.864 33 N CB 3.061 41.020 38.487 -0.879 0.000 1.440 33 N HN 0.139 nan 8.380 nan 0.000 0.483 34 V N 0.993 120.737 119.914 -0.284 0.000 2.487 34 V HA 0.870 4.993 4.120 0.005 0.000 0.298 34 V C 0.505 176.386 176.094 -0.355 0.000 1.028 34 V CA -0.259 61.889 62.300 -0.252 0.000 0.860 34 V CB 1.318 32.950 31.823 -0.319 0.000 0.991 34 V HN 0.938 nan 8.190 nan 0.000 0.427 35 G N 4.023 112.758 108.800 -0.109 0.000 2.619 35 G HA2 0.416 4.379 3.960 0.005 0.000 0.146 35 G HA3 0.416 4.379 3.960 0.005 0.000 0.146 35 G C -0.336 174.723 174.900 0.264 0.000 1.192 35 G CA 0.055 45.172 45.100 0.027 0.000 1.063 35 G HN 0.504 nan 8.290 nan 0.000 0.538 36 E N -0.667 119.653 120.200 0.200 0.000 2.421 36 E HA 0.364 4.717 4.350 0.005 0.000 0.209 36 E C 0.701 177.369 176.600 0.114 0.000 0.871 36 E CA 0.702 57.201 56.400 0.166 0.000 1.064 36 E CB 1.250 31.022 29.700 0.120 0.000 1.075 36 E HN 0.714 nan 8.360 nan 0.000 0.513 37 S N -1.656 114.115 115.700 0.118 0.000 2.655 37 S HA 0.186 4.659 4.470 0.005 0.000 0.266 37 S C 0.775 175.443 174.600 0.113 0.000 1.149 37 S CA -0.182 58.069 58.200 0.086 0.000 0.818 37 S CB 0.615 63.845 63.200 0.050 0.000 1.130 37 S HN 0.032 nan 8.310 nan 0.000 0.476 38 T N -2.384 112.183 114.554 0.023 0.000 3.072 38 T HA 0.054 4.407 4.350 0.005 0.000 0.266 38 T C 0.708 175.452 174.700 0.072 0.000 1.127 38 T CA 1.731 63.848 62.100 0.028 0.000 1.107 38 T CB -0.570 68.189 68.868 -0.182 0.000 0.910 38 T HN 0.601 nan 8.240 nan 0.000 0.513 39 D N 0.728 121.161 120.400 0.055 0.000 2.363 39 D HA 0.198 4.841 4.640 0.005 0.000 0.214 39 D C -0.233 176.087 176.300 0.034 0.000 1.093 39 D CA -0.225 53.775 54.000 -0.001 0.000 0.837 39 D CB 0.141 40.936 40.800 -0.008 0.000 0.948 39 D HN 0.349 nan 8.370 nan 0.000 0.507 40 S N 0.293 116.033 115.700 0.066 0.000 2.571 40 S HA 0.463 4.936 4.470 0.005 0.000 0.238 40 S C -1.176 173.446 174.600 0.036 0.000 1.153 40 S CA -0.666 57.569 58.200 0.059 0.000 1.141 40 S CB -0.280 62.979 63.200 0.099 0.000 1.133 40 S HN 0.117 nan 8.310 nan 0.000 0.464 41 I N 4.049 124.598 120.570 -0.035 0.000 2.410 41 I HA 0.450 4.623 4.170 0.005 0.000 0.286 41 I C 0.989 177.071 176.117 -0.058 0.000 1.009 41 I CA -0.730 60.542 61.300 -0.047 0.000 1.111 41 I CB 1.861 39.829 38.000 -0.054 0.000 1.262 41 I HN 0.660 nan 8.210 nan 0.000 0.443 42 A N 6.887 129.635 122.820 -0.120 0.000 1.970 42 A HA 0.201 4.524 4.320 0.005 0.000 0.216 42 A C 0.936 178.404 177.584 -0.193 0.000 1.170 42 A CA 1.008 53.001 52.037 -0.075 0.000 0.645 42 A CB 0.291 19.257 19.000 -0.057 0.000 0.816 42 A HN 0.608 nan 8.150 nan 0.000 0.447 43 M N 0.578 119.894 119.600 -0.473 0.000 2.124 43 M HA 0.286 4.769 4.480 0.005 0.000 0.280 43 M C -1.783 174.276 176.300 -0.403 0.000 0.954 43 M CA -0.447 54.485 55.300 -0.614 0.000 0.958 43 M CB 1.420 33.223 32.600 -1.328 0.000 1.611 43 M HN 0.471 nan 8.290 nan 0.000 0.449 44 H N 5.224 124.056 119.070 -0.398 0.000 2.504 44 H HA 0.587 5.146 4.556 0.005 0.000 0.322 44 H C -1.467 173.583 175.328 -0.463 0.000 1.055 44 H CA -0.251 55.612 56.048 -0.309 0.000 1.231 44 H CB 1.226 30.970 29.762 -0.030 0.000 1.417 44 H HN 0.762 nan 8.280 nan 0.000 0.472 45 M N 5.401 124.552 119.600 -0.748 0.000 2.043 45 M HA 0.252 4.735 4.480 0.005 0.000 0.322 45 M C -1.590 174.152 176.300 -0.930 0.000 0.962 45 M CA -0.769 54.076 55.300 -0.758 0.000 0.927 45 M CB 0.591 32.868 32.600 -0.539 0.000 1.466 45 M HN 0.683 nan 8.290 nan 0.000 0.412 46 D N 2.826 122.634 120.400 -0.987 0.000 2.168 46 D HA 0.333 4.976 4.640 0.005 0.000 0.246 46 D C -1.391 174.430 176.300 -0.798 0.000 1.050 46 D CA 0.083 53.578 54.000 -0.841 0.000 0.857 46 D CB 0.863 41.237 40.800 -0.708 0.000 1.169 46 D HN 0.588 nan 8.370 nan 0.000 0.453 47 H N 2.198 120.752 119.070 -0.860 0.000 2.685 47 H HA 0.436 4.995 4.556 0.005 0.000 0.307 47 H C -0.319 174.685 175.328 -0.540 0.000 1.017 47 H CA -0.510 55.058 56.048 -0.801 0.000 1.237 47 H CB 0.714 29.554 29.762 -1.536 0.000 1.409 47 H HN 0.033 nan 8.280 nan 0.000 0.488 48 R N 3.193 123.469 120.500 -0.374 0.000 2.215 48 R HA 0.212 4.554 4.340 0.005 0.000 0.337 48 R C -0.120 175.910 176.300 -0.450 0.000 1.010 48 R CA -0.268 55.650 56.100 -0.304 0.000 0.871 48 R CB 0.473 30.632 30.300 -0.235 0.000 1.134 48 R HN 0.531 nan 8.270 nan 0.000 0.477 49 F N -0.073 119.875 119.950 -0.003 0.000 2.219 49 F HA 0.072 4.602 4.527 0.005 0.000 0.294 49 F C 1.175 176.959 175.800 -0.027 0.000 1.086 49 F CA 0.533 58.542 58.000 0.015 0.000 1.330 49 F CB 0.469 39.555 39.000 0.143 0.000 1.047 49 F HN 0.272 nan 8.300 nan 0.000 0.495 50 S N -1.111 114.708 115.700 0.199 0.000 2.614 50 S HA 0.358 4.831 4.470 0.005 0.000 0.259 50 S C -2.086 172.617 174.600 0.172 0.000 1.118 50 S CA -0.336 57.934 58.200 0.118 0.000 1.065 50 S CB 0.177 63.442 63.200 0.108 0.000 1.121 50 S HN 0.142 nan 8.310 nan 0.000 0.458 51 Y N 4.507 124.784 120.300 -0.038 0.000 2.301 51 Y HA 0.525 5.078 4.550 0.004 0.000 0.325 51 Y C 0.419 176.285 175.900 -0.058 0.000 1.103 51 Y CA 0.457 58.532 58.100 -0.042 0.000 1.182 51 Y CB 0.684 39.106 38.460 -0.064 0.000 1.139 51 Y HN 1.054 nan 8.280 nan 0.000 0.443 52 G N 3.546 112.112 108.800 -0.390 0.000 2.591 52 G HA2 -0.308 3.655 3.960 0.005 0.000 0.298 52 G HA3 -0.308 3.655 3.960 0.005 0.000 0.298 52 G C 0.901 175.693 174.900 -0.180 0.000 1.195 52 G CA 0.541 45.428 45.100 -0.354 0.000 0.989 52 G HN 1.594 nan 8.290 nan 0.000 0.551 53 A N -0.131 122.590 122.820 -0.165 0.000 2.251 53 A HA 0.429 4.751 4.320 0.005 0.000 0.209 53 A C 0.635 178.165 177.584 -0.091 0.000 1.187 53 A CA 1.319 53.292 52.037 -0.106 0.000 0.823 53 A CB 0.013 18.956 19.000 -0.095 0.000 0.846 53 A HN 0.514 nan 8.150 nan 0.000 0.486 54 D N 1.061 121.409 120.400 -0.087 0.000 2.249 54 D HA 0.464 5.107 4.640 0.005 0.000 0.246 54 D C -0.380 175.859 176.300 -0.101 0.000 1.114 54 D CA 0.430 54.378 54.000 -0.087 0.000 0.854 54 D CB 0.967 41.737 40.800 -0.051 0.000 1.132 54 D HN 0.353 nan 8.370 nan 0.000 0.461 55 Q N 1.738 121.442 119.800 -0.159 0.000 2.274 55 Q HA 0.291 4.634 4.340 0.005 0.000 0.268 55 Q C -0.751 175.041 176.000 -0.347 0.000 1.015 55 Q CA -0.826 54.868 55.803 -0.182 0.000 0.775 55 Q CB 1.666 30.347 28.738 -0.095 0.000 1.256 55 Q HN 0.248 nan 8.270 nan 0.000 0.442 56 N N 0.407 118.726 118.700 -0.634 0.000 2.696 56 N HA -0.153 4.590 4.740 0.005 0.000 0.256 56 N C -1.451 173.311 175.510 -1.246 0.000 1.031 56 N CA 0.552 52.814 53.050 -1.314 0.000 0.730 56 N CB -0.757 37.394 38.487 -0.560 0.000 0.894 56 N HN 0.373 nan 8.380 nan 0.000 0.544 57 V N 0.504 119.734 119.914 -1.140 0.000 2.925 57 V HA 0.556 4.679 4.120 0.005 0.000 0.311 57 V C -0.383 175.486 176.094 -0.375 0.000 1.104 57 V CA -0.889 61.076 62.300 -0.559 0.000 0.954 57 V CB 2.509 34.136 31.823 -0.326 0.000 1.022 57 V HN 0.228 nan 8.190 nan 0.000 0.427 58 L N 5.747 126.885 121.223 -0.141 0.000 2.289 58 L HA 0.640 4.983 4.340 0.005 0.000 0.285 58 L C -0.800 175.906 176.870 -0.274 0.000 1.049 58 L CA -0.567 54.135 54.840 -0.231 0.000 0.804 58 L CB 1.794 43.743 42.059 -0.184 0.000 1.195 58 L HN 0.407 nan 8.230 nan 0.000 0.428 59 V N 5.105 124.798 119.914 -0.368 0.000 2.531 59 V HA 0.435 4.558 4.120 0.005 0.000 0.301 59 V C -0.311 175.539 176.094 -0.408 0.000 1.034 59 V CA -0.497 61.616 62.300 -0.311 0.000 0.865 59 V CB 2.130 33.789 31.823 -0.273 0.000 0.995 59 V HN 0.462 nan 8.190 nan 0.000 0.424 60 L N 5.066 126.062 121.223 -0.379 0.000 2.334 60 L HA 0.734 5.077 4.340 0.005 0.000 0.276 60 L C 0.004 176.587 176.870 -0.478 0.000 1.014 60 L CA 0.167 54.637 54.840 -0.616 0.000 0.815 60 L CB 1.739 43.290 42.059 -0.846 0.000 1.268 60 L HN 0.659 nan 8.230 nan 0.000 0.428 61 N N -0.524 117.922 118.700 -0.425 0.000 3.179 61 N HA 0.573 5.316 4.740 0.005 0.000 0.250 61 N C -1.734 173.922 175.510 0.243 0.000 1.507 61 N CA -0.393 52.706 53.050 0.081 0.000 0.883 61 N CB 1.989 40.551 38.487 0.125 0.000 1.435 61 N HN 0.574 nan 8.380 nan 0.000 0.532 62 S N -0.106 115.841 115.700 0.412 0.000 2.568 62 S HA 0.782 5.255 4.470 0.005 0.000 0.293 62 S C -1.403 173.292 174.600 0.157 0.000 1.089 62 S CA -0.732 57.632 58.200 0.274 0.000 0.945 62 S CB 2.024 65.375 63.200 0.252 0.000 1.077 62 S HN 0.508 nan 8.310 nan 0.000 0.485 63 L N 2.061 123.176 121.223 -0.181 0.000 2.376 63 L HA 0.718 5.060 4.340 0.005 0.000 0.275 63 L C -1.405 175.294 176.870 -0.286 0.000 0.987 63 L CA -0.547 53.937 54.840 -0.594 0.000 0.828 63 L CB 1.687 42.985 42.059 -1.268 0.000 1.249 63 L HN 0.658 nan 8.230 nan 0.000 0.409 64 V N 4.893 124.680 119.914 -0.211 0.000 2.407 64 V HA 0.245 4.368 4.120 0.005 0.000 0.278 64 V C 0.372 176.407 176.094 -0.099 0.000 1.037 64 V CA -0.646 61.603 62.300 -0.085 0.000 0.900 64 V CB 0.956 32.756 31.823 -0.038 0.000 0.983 64 V HN 0.764 nan 8.190 nan 0.000 0.459 65 H N 6.612 125.617 119.070 -0.108 0.000 3.192 65 H HA -0.106 4.453 4.556 0.005 0.000 0.295 65 H C 1.337 176.618 175.328 -0.078 0.000 0.943 65 H CA 1.726 57.720 56.048 -0.091 0.000 1.416 65 H CB -0.036 29.695 29.762 -0.052 0.000 1.434 65 H HN 0.959 nan 8.280 nan 0.000 0.565 66 N N 3.017 121.401 118.700 -0.527 0.000 2.713 66 N HA -0.242 4.501 4.740 0.005 0.000 0.251 66 N C -0.090 175.321 175.510 -0.164 0.000 1.117 66 N CA 0.557 53.415 53.050 -0.319 0.000 0.770 66 N CB -0.273 38.065 38.487 -0.248 0.000 1.137 66 N HN 0.338 nan 8.380 nan 0.000 0.566 67 V N -1.526 118.297 119.914 -0.151 0.000 3.161 67 V HA 0.505 4.628 4.120 0.005 0.000 0.221 67 V C 1.018 177.041 176.094 -0.118 0.000 1.296 67 V CA 1.030 63.271 62.300 -0.098 0.000 1.306 67 V CB 0.908 32.696 31.823 -0.059 0.000 1.171 67 V HN 0.620 nan 8.190 nan 0.000 0.513 68 G N -1.196 107.489 108.800 -0.192 0.000 2.343 68 G HA2 -0.042 3.921 3.960 0.005 0.000 0.465 68 G HA3 -0.042 3.921 3.960 0.005 0.000 0.465 68 G C -1.532 173.214 174.900 -0.257 0.000 1.282 68 G CA -0.634 44.316 45.100 -0.249 0.000 0.996 68 G HN 0.181 nan 8.290 nan 0.000 0.521 69 W N 1.022 122.299 121.300 -0.039 0.000 2.170 69 W HA 0.548 5.211 4.660 0.005 0.000 0.336 69 W C 1.087 177.600 176.519 -0.010 0.000 1.283 69 W CA -0.232 57.090 57.345 -0.039 0.000 1.224 69 W CB 0.619 30.045 29.460 -0.058 0.000 1.132 69 W HN 0.601 nan 8.180 nan 0.000 0.571 70 Q N 0.599 120.578 119.800 0.298 0.000 2.915 70 Q HA 0.144 4.487 4.340 0.005 0.000 0.186 70 Q C -0.522 175.582 176.000 0.172 0.000 1.106 70 Q CA -0.884 55.028 55.803 0.182 0.000 0.700 70 Q CB -0.621 28.207 28.738 0.151 0.000 4.029 70 Q HN 0.366 nan 8.270 nan 0.000 0.362 71 Q N 1.767 121.647 119.800 0.134 0.000 2.296 71 Q HA 0.062 4.405 4.340 0.005 0.000 0.263 71 Q C -0.987 175.090 176.000 0.129 0.000 1.026 71 Q CA 0.499 56.365 55.803 0.106 0.000 0.912 71 Q CB 0.294 29.079 28.738 0.077 0.000 1.198 71 Q HN 0.183 nan 8.270 nan 0.000 0.407 72 E N 3.190 123.436 120.200 0.077 0.000 2.392 72 E HA 0.054 4.407 4.350 0.005 0.000 0.264 72 E C -0.574 176.068 176.600 0.070 0.000 1.024 72 E CA 0.242 56.669 56.400 0.045 0.000 0.903 72 E CB 0.693 30.374 29.700 -0.031 0.000 0.963 72 E HN 0.575 nan 8.360 nan 0.000 0.432 73 E N 2.094 122.347 120.200 0.088 0.000 2.212 73 E HA 0.376 4.729 4.350 0.005 0.000 0.268 73 E C -0.616 175.979 176.600 -0.007 0.000 0.902 73 E CA -0.637 55.816 56.400 0.088 0.000 0.779 73 E CB 1.704 31.540 29.700 0.228 0.000 1.172 73 E HN 0.261 nan 8.360 nan 0.000 0.409 74 R N 0.849 121.338 120.500 -0.019 0.000 2.803 74 R HA 0.559 4.902 4.340 0.005 0.000 0.276 74 R C -0.867 175.407 176.300 -0.043 0.000 0.978 74 R CA -0.712 55.351 56.100 -0.062 0.000 0.939 74 R CB 2.241 32.502 30.300 -0.065 0.000 1.179 74 R HN 0.327 nan 8.270 nan 0.000 0.472 75 S N 0.293 115.958 115.700 -0.058 0.000 2.547 75 S HA 0.239 4.712 4.470 0.005 0.000 0.281 75 S C -0.088 174.503 174.600 -0.015 0.000 1.118 75 S CA -0.839 57.349 58.200 -0.021 0.000 0.947 75 S CB 1.129 64.324 63.200 -0.009 0.000 1.053 75 S HN 0.603 nan 8.310 nan 0.000 0.482 76 K N 3.013 123.415 120.400 0.004 0.000 2.296 76 K HA 0.154 4.477 4.320 0.005 0.000 0.200 76 K C 0.084 176.729 176.600 0.074 0.000 1.048 76 K CA 0.829 57.124 56.287 0.014 0.000 0.966 76 K CB -0.477 32.029 32.500 0.009 0.000 0.754 76 K HN 0.415 nan 8.250 nan 0.000 0.466 77 K N 0.890 121.344 120.400 0.090 0.000 2.402 77 K HA 0.079 4.401 4.320 0.005 0.000 0.285 77 K C -1.014 175.723 176.600 0.229 0.000 1.054 77 K CA 0.166 56.520 56.287 0.111 0.000 1.001 77 K CB -0.051 32.491 32.500 0.070 0.000 0.946 77 K HN 0.099 nan 8.250 nan 0.000 0.473 78 F N 5.793 125.756 119.950 0.023 0.000 2.872 78 F HA 0.197 4.726 4.527 0.004 0.000 0.363 78 F C -2.064 173.747 175.800 0.018 0.000 1.357 78 F CA -1.670 56.400 58.000 0.117 0.000 1.174 78 F CB 1.397 40.435 39.000 0.063 0.000 1.860 78 F HN 0.385 nan 8.300 nan 0.000 0.615 79 P HA 0.199 nan 4.420 nan 0.000 0.214 79 P C -1.097 175.817 177.300 -0.643 0.000 1.807 79 P CA 0.276 63.130 63.100 -0.410 0.000 0.921 79 P CB -0.478 30.996 31.700 -0.377 0.000 1.835 80 F N -0.515 119.302 119.950 -0.222 0.000 2.551 80 F HA 0.488 5.018 4.527 0.006 0.000 0.316 80 F C 0.677 176.605 175.800 0.213 0.000 1.089 80 F CA -0.469 57.467 58.000 -0.107 0.000 0.915 80 F CB 2.221 40.938 39.000 -0.473 0.000 1.186 80 F HN -0.265 nan 8.300 nan 0.000 0.456 81 T N 2.111 116.919 114.554 0.424 0.000 2.886 81 T HA 0.308 4.661 4.350 0.005 0.000 0.292 81 T C -0.605 174.213 174.700 0.196 0.000 1.012 81 T CA -1.089 61.215 62.100 0.340 0.000 0.982 81 T CB 1.467 70.455 68.868 0.200 0.000 1.018 81 T HN 0.357 nan 8.240 nan 0.000 0.451 82 K N 1.207 121.614 120.400 0.013 0.000 2.485 82 K HA 0.334 4.657 4.320 0.005 0.000 0.277 82 K C 1.381 177.933 176.600 -0.079 0.000 0.990 82 K CA 1.048 57.200 56.287 -0.224 0.000 0.994 82 K CB 0.199 32.526 32.500 -0.290 0.000 0.906 82 K HN 0.955 nan 8.250 nan 0.000 0.488 83 G N 2.111 110.851 108.800 -0.100 0.000 2.225 83 G HA2 -0.223 3.740 3.960 0.005 0.000 0.254 83 G HA3 -0.223 3.740 3.960 0.005 0.000 0.254 83 G C -0.224 174.666 174.900 -0.017 0.000 0.988 83 G CA 0.281 45.349 45.100 -0.054 0.000 0.625 83 G HN 0.633 nan 8.290 nan 0.000 0.527 84 D N -0.096 120.321 120.400 0.028 0.000 2.326 84 D HA 0.535 5.178 4.640 0.005 0.000 0.248 84 D C 0.474 176.818 176.300 0.073 0.000 1.001 84 D CA -0.611 53.447 54.000 0.097 0.000 0.961 84 D CB 0.413 41.302 40.800 0.149 0.000 1.183 84 D HN 0.289 nan 8.370 nan 0.000 0.502 85 H N 0.060 119.173 119.070 0.071 0.000 2.771 85 H HA 0.287 4.846 4.556 0.005 0.000 0.364 85 H C -0.267 175.164 175.328 0.172 0.000 1.133 85 H CA 0.370 56.444 56.048 0.042 0.000 1.423 85 H CB 0.546 30.310 29.762 0.003 0.000 1.425 85 H HN 0.327 nan 8.280 nan 0.000 0.606 86 F N -0.597 119.446 119.950 0.155 0.000 2.643 86 F HA 0.469 4.999 4.527 0.005 0.000 0.314 86 F C -1.119 174.769 175.800 0.146 0.000 1.096 86 F CA -1.092 57.012 58.000 0.173 0.000 0.953 86 F CB 1.885 41.069 39.000 0.307 0.000 1.345 86 F HN 0.387 nan 8.300 nan 0.000 0.468 87 Q N 1.194 121.193 119.800 0.331 0.000 2.268 87 Q HA 0.624 4.967 4.340 0.005 0.000 0.266 87 Q C -1.991 174.190 176.000 0.302 0.000 1.006 87 Q CA -0.474 55.450 55.803 0.202 0.000 0.824 87 Q CB 2.614 31.481 28.738 0.215 0.000 1.306 87 Q HN 0.928 nan 8.270 nan 0.000 0.424 88 T N 2.357 117.074 114.554 0.273 0.000 2.916 88 T HA 0.552 4.905 4.350 0.005 0.000 0.298 88 T C -1.066 173.757 174.700 0.205 0.000 1.031 88 T CA -0.461 61.802 62.100 0.272 0.000 0.993 88 T CB 1.884 70.946 68.868 0.324 0.000 1.045 88 T HN 0.494 nan 8.240 nan 0.000 0.454 89 T N 3.084 117.771 114.554 0.220 0.000 2.829 89 T HA 0.712 5.065 4.350 0.005 0.000 0.280 89 T C -0.499 174.376 174.700 0.292 0.000 0.999 89 T CA -0.502 61.746 62.100 0.247 0.000 0.983 89 T CB 0.679 69.708 68.868 0.267 0.000 0.968 89 T HN 0.417 nan 8.240 nan 0.000 0.446 90 I N 1.787 122.555 120.570 0.331 0.000 2.545 90 I HA 0.618 4.791 4.170 0.005 0.000 0.292 90 I C 0.016 176.458 176.117 0.542 0.000 1.040 90 I CA -0.603 60.960 61.300 0.439 0.000 1.068 90 I CB 2.484 40.756 38.000 0.453 0.000 1.251 90 I HN 0.515 nan 8.210 nan 0.000 0.424 91 T N 5.189 120.028 114.554 0.476 0.000 2.816 91 T HA 0.812 5.165 4.350 0.005 0.000 0.299 91 T C -1.659 173.241 174.700 0.335 0.000 1.230 91 T CA -0.416 61.824 62.100 0.233 0.000 1.007 91 T CB 1.503 70.100 68.868 -0.452 0.000 1.289 91 T HN 0.427 nan 8.240 nan 0.000 0.508 92 F N 0.695 120.609 119.950 -0.060 0.000 2.668 92 F HA 0.808 5.338 4.527 0.004 0.000 0.309 92 F C -1.004 174.706 175.800 -0.149 0.000 1.117 92 F CA -1.164 56.737 58.000 -0.164 0.000 0.951 92 F CB 0.685 39.295 39.000 -0.650 0.000 1.323 92 F HN 0.600 nan 8.300 nan 0.000 0.451 93 D N -1.400 118.992 120.400 -0.013 0.000 2.712 93 D HA 0.328 4.971 4.640 0.005 0.000 0.252 93 D C 0.790 177.077 176.300 -0.022 0.000 1.123 93 D CA 0.075 54.029 54.000 -0.077 0.000 1.109 93 D CB 0.240 41.060 40.800 0.034 0.000 1.313 93 D HN 0.666 nan 8.370 nan 0.000 0.629 94 T N -3.949 110.550 114.554 -0.091 0.000 3.113 94 T HA -0.013 4.340 4.350 0.005 0.000 0.263 94 T C 0.889 175.327 174.700 -0.436 0.000 1.143 94 T CA 1.124 63.084 62.100 -0.234 0.000 1.090 94 T CB -0.587 68.096 68.868 -0.308 0.000 0.922 94 T HN 0.463 nan 8.240 nan 0.000 0.521 95 H N 0.031 119.074 119.070 -0.045 0.000 2.681 95 H HA 0.325 4.885 4.556 0.005 0.000 0.268 95 H C 0.061 175.318 175.328 -0.119 0.000 0.967 95 H CA 0.392 56.401 56.048 -0.064 0.000 1.233 95 H CB 1.004 30.745 29.762 -0.035 0.000 1.445 95 H HN 0.272 nan 8.280 nan 0.000 0.494 96 T N 0.115 114.622 114.554 -0.079 0.000 2.933 96 T HA 0.300 4.653 4.350 0.005 0.000 0.305 96 T C -1.121 173.390 174.700 -0.316 0.000 1.092 96 T CA -0.708 61.245 62.100 -0.245 0.000 1.008 96 T CB 1.623 70.182 68.868 -0.515 0.000 1.102 96 T HN -0.086 nan 8.240 nan 0.000 0.469 97 F N 2.086 121.971 119.950 -0.109 0.000 2.410 97 F HA 0.488 5.017 4.527 0.004 0.000 0.349 97 F C -0.246 175.506 175.800 -0.081 0.000 1.117 97 F CA -0.636 57.396 58.000 0.054 0.000 1.104 97 F CB 0.759 39.849 39.000 0.149 0.000 1.122 97 F HN 0.512 nan 8.300 nan 0.000 0.483 98 Y N 4.400 124.905 120.300 0.342 0.000 2.342 98 Y HA 0.568 5.120 4.550 0.004 0.000 0.338 98 Y C -0.210 175.848 175.900 0.264 0.000 0.965 98 Y CA -0.680 57.571 58.100 0.252 0.000 1.159 98 Y CB 0.951 39.519 38.460 0.179 0.000 1.157 98 Y HN 0.342 nan 8.280 nan 0.000 0.486 99 I N 3.097 123.876 120.570 0.348 0.000 2.474 99 I HA 0.359 4.532 4.170 0.005 0.000 0.294 99 I C -0.661 175.597 176.117 0.234 0.000 1.005 99 I CA -0.766 60.696 61.300 0.269 0.000 1.113 99 I CB 2.065 40.170 38.000 0.176 0.000 1.289 99 I HN 0.501 nan 8.210 nan 0.000 0.436 100 Q N 5.898 125.830 119.800 0.221 0.000 2.330 100 Q HA 0.650 4.993 4.340 0.005 0.000 0.269 100 Q C -1.603 174.494 176.000 0.163 0.000 1.022 100 Q CA -0.592 55.319 55.803 0.179 0.000 0.796 100 Q CB 1.656 30.502 28.738 0.180 0.000 1.271 100 Q HN 0.587 nan 8.270 nan 0.000 0.450 101 L N 1.506 122.799 121.223 0.117 0.000 2.448 101 L HA 0.397 4.740 4.340 0.005 0.000 0.258 101 L C 1.395 178.297 176.870 0.053 0.000 1.104 101 L CA -0.592 54.302 54.840 0.090 0.000 0.800 101 L CB 1.011 43.069 42.059 -0.002 0.000 1.241 101 L HN 0.804 nan 8.230 nan 0.000 0.472 102 S N 0.701 116.407 115.700 0.011 0.000 2.380 102 S HA -0.200 4.273 4.470 0.005 0.000 0.229 102 S C 1.279 175.878 174.600 -0.002 0.000 1.043 102 S CA 1.848 60.062 58.200 0.023 0.000 1.038 102 S CB -0.608 62.586 63.200 -0.009 0.000 0.872 102 S HN 0.858 nan 8.310 nan 0.000 0.456 103 N N 1.056 119.726 118.700 -0.049 0.000 2.383 103 N HA 0.188 4.931 4.740 0.005 0.000 0.192 103 N C 1.049 176.557 175.510 -0.004 0.000 1.141 103 N CA 0.820 53.851 53.050 -0.032 0.000 0.851 103 N CB -0.208 38.242 38.487 -0.063 0.000 0.976 103 N HN 0.520 nan 8.380 nan 0.000 0.465 104 G N -0.358 108.452 108.800 0.016 0.000 2.195 104 G HA2 -0.280 3.683 3.960 0.005 0.000 0.246 104 G HA3 -0.280 3.683 3.960 0.005 0.000 0.246 104 G C -0.244 174.680 174.900 0.041 0.000 0.984 104 G CA 0.096 45.217 45.100 0.034 0.000 0.633 104 G HN 0.492 nan 8.290 nan 0.000 0.525 105 E N 1.108 121.325 120.200 0.028 0.000 2.392 105 E HA 0.493 4.846 4.350 0.005 0.000 0.259 105 E C 0.723 177.364 176.600 0.069 0.000 1.108 105 E CA 0.619 57.043 56.400 0.040 0.000 0.916 105 E CB 0.726 30.439 29.700 0.022 0.000 0.989 105 E HN 0.459 nan 8.360 nan 0.000 0.432 106 T N -2.025 112.582 114.554 0.088 0.000 2.924 106 T HA 0.641 4.994 4.350 0.005 0.000 0.291 106 T C -0.575 174.198 174.700 0.122 0.000 1.045 106 T CA -0.833 61.343 62.100 0.126 0.000 1.015 106 T CB 1.397 70.359 68.868 0.158 0.000 1.103 106 T HN 0.150 nan 8.240 nan 0.000 0.496 107 V N 1.284 121.280 119.914 0.138 0.000 2.789 107 V HA 0.659 4.782 4.120 0.005 0.000 0.311 107 V C -0.975 175.209 176.094 0.149 0.000 1.073 107 V CA -0.873 61.495 62.300 0.113 0.000 0.921 107 V CB 2.067 33.929 31.823 0.066 0.000 1.009 107 V HN 1.018 nan 8.190 nan 0.000 0.426 108 E N 2.684 122.963 120.200 0.132 0.000 2.227 108 E HA 0.729 5.082 4.350 0.005 0.000 0.268 108 E C -1.463 175.245 176.600 0.179 0.000 0.907 108 E CA -0.386 56.071 56.400 0.095 0.000 0.786 108 E CB 2.552 32.258 29.700 0.011 0.000 1.191 108 E HN 0.482 nan 8.360 nan 0.000 0.411 109 F N 3.319 123.274 119.950 0.009 0.000 2.581 109 F HA 0.509 5.039 4.527 0.004 0.000 0.311 109 F C -2.606 173.258 175.800 0.106 0.000 1.113 109 F CA -2.574 55.450 58.000 0.041 0.000 0.935 109 F CB 1.808 40.815 39.000 0.013 0.000 1.232 109 F HN 0.254 nan 8.300 nan 0.000 0.445 110 P HA -0.005 nan 4.420 nan 0.000 0.266 110 P C -1.114 176.080 177.300 -0.177 0.000 1.195 110 P CA 0.104 63.006 63.100 -0.330 0.000 0.768 110 P CB 0.569 32.056 31.700 -0.354 0.000 0.838 111 N N 2.502 121.197 118.700 -0.007 0.000 2.663 111 N HA 0.049 4.792 4.740 0.005 0.000 0.250 111 N C 1.300 176.824 175.510 0.023 0.000 1.129 111 N CA -0.459 52.638 53.050 0.078 0.000 0.995 111 N CB 0.013 38.398 38.487 -0.170 0.000 1.324 111 N HN 0.211 nan 8.380 nan 0.000 0.512 112 R N 1.602 122.117 120.500 0.025 0.000 2.127 112 R HA -0.130 4.213 4.340 0.005 0.000 0.238 112 R C 0.657 176.972 176.300 0.025 0.000 1.134 112 R CA 1.533 57.630 56.100 -0.005 0.000 0.975 112 R CB -0.111 30.185 30.300 -0.008 0.000 0.865 112 R HN 0.665 nan 8.270 nan 0.000 0.447 113 N N 0.237 118.973 118.700 0.060 0.000 2.280 113 N HA 0.070 4.813 4.740 0.005 0.000 0.192 113 N C -0.555 174.953 175.510 -0.003 0.000 1.109 113 N CA -0.166 52.908 53.050 0.040 0.000 0.855 113 N CB 0.484 39.015 38.487 0.073 0.000 0.974 113 N HN -0.052 nan 8.380 nan 0.000 0.482 114 K N 1.174 121.552 120.400 -0.037 0.000 3.077 114 K HA -0.151 4.172 4.320 0.005 0.000 0.264 114 K C -1.193 175.343 176.600 -0.106 0.000 1.008 114 K CA 0.554 56.770 56.287 -0.120 0.000 0.740 114 K CB -1.244 31.166 32.500 -0.150 0.000 1.273 114 K HN 0.373 nan 8.250 nan 0.000 0.477 115 D N -0.303 120.050 120.400 -0.079 0.000 2.339 115 D HA 0.235 4.878 4.640 0.005 0.000 0.245 115 D C 1.030 177.166 176.300 -0.273 0.000 1.115 115 D CA 0.411 54.296 54.000 -0.191 0.000 0.917 115 D CB 1.301 41.957 40.800 -0.240 0.000 1.192 115 D HN 0.331 nan 8.370 nan 0.000 0.428 116 A N 0.288 122.933 122.820 -0.292 0.000 2.382 116 A HA 0.542 4.865 4.320 0.005 0.000 0.228 116 A C 0.385 177.850 177.584 -0.198 0.000 1.217 116 A CA 0.381 52.329 52.037 -0.149 0.000 0.923 116 A CB 0.487 19.419 19.000 -0.114 0.000 0.979 116 A HN 0.538 nan 8.150 nan 0.000 0.515 117 A N -0.859 121.635 122.820 -0.543 0.000 2.604 117 A HA 0.733 5.056 4.320 0.005 0.000 0.295 117 A C -1.708 175.385 177.584 -0.818 0.000 1.067 117 A CA -0.420 51.360 52.037 -0.428 0.000 0.683 117 A CB 0.786 19.697 19.000 -0.148 0.000 1.281 117 A HN 0.279 nan 8.150 nan 0.000 0.407 118 F N 0.951 120.954 119.950 0.088 0.000 2.556 118 F HA 0.487 5.016 4.527 0.005 0.000 0.314 118 F C 0.834 176.734 175.800 0.167 0.000 1.106 118 F CA -0.858 57.201 58.000 0.099 0.000 0.911 118 F CB 2.496 41.559 39.000 0.105 0.000 1.190 118 F HN 0.578 nan 8.300 nan 0.000 0.448 119 N N 1.753 120.635 118.700 0.303 0.000 2.205 119 N HA 0.169 4.912 4.740 0.005 0.000 0.201 119 N C -1.044 174.592 175.510 0.210 0.000 1.128 119 N CA 0.270 53.450 53.050 0.217 0.000 0.867 119 N CB 1.249 39.816 38.487 0.134 0.000 0.996 119 N HN 0.380 nan 8.380 nan 0.000 0.503 120 L N 0.972 122.346 121.223 0.252 0.000 2.438 120 L HA 0.563 4.906 4.340 0.005 0.000 0.270 120 L C -1.582 175.434 176.870 0.244 0.000 0.972 120 L CA -0.558 54.416 54.840 0.224 0.000 0.831 120 L CB 1.855 44.042 42.059 0.213 0.000 1.273 120 L HN -0.159 nan 8.230 nan 0.000 0.405 121 I N 6.051 126.752 120.570 0.217 0.000 2.436 121 I HA 0.560 4.733 4.170 0.005 0.000 0.289 121 I C -1.184 175.069 176.117 0.226 0.000 1.010 121 I CA -0.412 60.983 61.300 0.160 0.000 1.098 121 I CB 1.659 39.715 38.000 0.092 0.000 1.266 121 I HN 0.648 nan 8.210 nan 0.000 0.434 122 Y N 4.925 125.251 120.300 0.044 0.000 2.597 122 Y HA 0.804 5.357 4.550 0.006 0.000 0.340 122 Y C -1.920 174.014 175.900 0.056 0.000 1.097 122 Y CA -1.477 56.650 58.100 0.045 0.000 1.037 122 Y CB 1.285 39.773 38.460 0.047 0.000 1.305 122 Y HN 0.448 nan 8.280 nan 0.000 0.463 123 L N 2.916 124.270 121.223 0.219 0.000 2.329 123 L HA 1.000 5.343 4.340 0.005 0.000 0.279 123 L C -0.815 176.209 176.870 0.256 0.000 1.014 123 L CA -0.557 54.372 54.840 0.148 0.000 0.814 123 L CB 1.470 43.606 42.059 0.129 0.000 1.257 123 L HN 1.040 nan 8.230 nan 0.000 0.424 124 A N 3.022 125.968 122.820 0.210 0.000 2.515 124 A HA 0.945 5.268 4.320 0.005 0.000 0.296 124 A C 0.019 177.707 177.584 0.173 0.000 1.094 124 A CA 0.019 52.192 52.037 0.227 0.000 0.718 124 A CB 1.219 20.409 19.000 0.317 0.000 1.307 124 A HN 1.516 nan 8.150 nan 0.000 0.408 125 G N 0.287 109.169 108.800 0.137 0.000 2.545 125 G HA2 -0.056 3.907 3.960 0.005 0.000 0.216 125 G HA3 -0.056 3.907 3.960 0.005 0.000 0.216 125 G C -0.852 174.112 174.900 0.106 0.000 1.314 125 G CA 0.045 45.220 45.100 0.125 0.000 0.906 125 G HN 0.857 nan 8.290 nan 0.000 0.563 126 D N 2.392 122.867 120.400 0.126 0.000 2.896 126 D HA 0.589 5.232 4.640 0.005 0.000 0.240 126 D C 0.681 176.932 176.300 -0.081 0.000 1.193 126 D CA 1.177 55.196 54.000 0.033 0.000 0.983 126 D CB 0.216 41.037 40.800 0.035 0.000 1.074 126 D HN 1.074 nan 8.370 nan 0.000 0.496 127 A N 1.135 123.862 122.820 -0.155 0.000 2.557 127 A HA 0.828 5.151 4.320 0.005 0.000 0.292 127 A C -0.954 176.517 177.584 -0.188 0.000 1.139 127 A CA -1.040 50.797 52.037 -0.333 0.000 0.665 127 A CB 1.876 20.309 19.000 -0.945 0.000 1.285 127 A HN 0.261 nan 8.150 nan 0.000 0.433 128 R N -0.022 120.368 120.500 -0.185 0.000 2.740 128 R HA 0.781 5.124 4.340 0.005 0.000 0.273 128 R C -1.802 174.407 176.300 -0.151 0.000 0.998 128 R CA -0.780 55.246 56.100 -0.124 0.000 0.900 128 R CB 1.181 31.416 30.300 -0.109 0.000 1.223 128 R HN 0.518 nan 8.270 nan 0.000 0.466 129 L N 1.493 122.649 121.223 -0.113 0.000 2.325 129 L HA 0.403 4.746 4.340 0.005 0.000 0.279 129 L C 1.026 177.817 176.870 -0.133 0.000 1.054 129 L CA -0.484 54.260 54.840 -0.160 0.000 0.804 129 L CB 2.099 44.096 42.059 -0.103 0.000 1.200 129 L HN 1.057 nan 8.230 nan 0.000 0.436 130 T N -1.549 112.913 114.554 -0.155 0.000 2.955 130 T HA 0.235 4.588 4.350 0.005 0.000 0.251 130 T C -0.057 174.712 174.700 0.116 0.000 1.002 130 T CA -0.130 61.965 62.100 -0.010 0.000 0.970 130 T CB 0.223 69.115 68.868 0.040 0.000 1.091 130 T HN 0.396 nan 8.240 nan 0.000 0.495 131 F N -0.365 119.544 119.950 -0.068 0.000 2.686 131 F HA 0.855 5.384 4.527 0.004 0.000 0.311 131 F C -1.903 173.879 175.800 -0.030 0.000 1.128 131 F CA -1.674 56.303 58.000 -0.040 0.000 0.946 131 F CB 1.820 40.798 39.000 -0.036 0.000 1.336 131 F HN -0.013 nan 8.300 nan 0.000 0.457 132 V N 1.709 121.720 119.914 0.162 0.000 2.969 132 V HA 0.687 4.810 4.120 0.005 0.000 0.304 132 V C -1.659 174.534 176.094 0.165 0.000 1.192 132 V CA -0.682 61.641 62.300 0.039 0.000 0.962 132 V CB 2.528 34.343 31.823 -0.013 0.000 1.045 132 V HN 0.971 nan 8.190 nan 0.000 0.428 133 R N 4.873 125.456 120.500 0.138 0.000 2.502 133 R HA 0.697 5.040 4.340 0.005 0.000 0.300 133 R C -1.816 174.525 176.300 0.068 0.000 0.984 133 R CA -0.740 55.435 56.100 0.125 0.000 0.882 133 R CB 2.118 32.513 30.300 0.157 0.000 1.180 133 R HN 0.546 nan 8.270 nan 0.000 0.444 134 L N 3.324 124.579 121.223 0.053 0.000 2.406 134 L HA 0.442 4.785 4.340 0.005 0.000 0.270 134 L C -0.857 176.066 176.870 0.087 0.000 0.982 134 L CA 0.100 54.955 54.840 0.024 0.000 0.843 134 L CB 1.122 43.170 42.059 -0.017 0.000 1.225 134 L HN 0.836 nan 8.230 nan 0.000 0.412 135 E N 0.000 120.281 120.200 0.135 0.000 2.725 135 E HA 0.000 4.353 4.350 0.005 0.000 0.291 135 E CA 0.000 56.486 56.400 0.143 0.000 0.976 135 E CB 0.000 29.764 29.700 0.107 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440