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 2dfy_1_C DATA FIRST_RESID 19 DATA SEQUENCE SWKRCAGCGG KIADRFLLYA MDSYWHSRCL KCSSCQAQLG DIGTSSYTKS DATA SEQUENCE GMILCRNDYI RLFGNSGACS ACGQSIPASE LVMRAQGNVY HLKCFTCSTC DATA SEQUENCE RNRLVPGDRF HYINGSLFCE HDRPTALIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG GDVMVVGEPT LMGGEFGDED DATA SEQUENCE ERLITRLEN 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.499 174.600 -0.168 0.000 1.055 19 S CA 0.000 58.054 58.200 -0.243 0.000 1.107 19 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 20 W N 2.312 123.554 121.300 -0.098 0.000 2.112 20 W HA 0.425 5.084 4.660 -0.001 0.000 0.349 20 W C 0.853 177.265 176.519 -0.178 0.000 1.289 20 W CA -0.657 56.609 57.345 -0.132 0.000 1.256 20 W CB 0.583 29.983 29.460 -0.100 0.000 1.148 20 W HN 0.409 nan 8.180 nan 0.000 0.590 21 K N 2.047 122.449 120.400 0.004 0.000 2.154 21 K HA 0.317 4.636 4.320 -0.002 0.000 0.264 21 K C -0.041 176.499 176.600 -0.100 0.000 1.008 21 K CA -0.585 55.588 56.287 -0.190 0.000 0.937 21 K CB 0.718 32.836 32.500 -0.636 0.000 1.002 21 K HN 0.399 nan 8.250 nan 0.000 0.469 22 R N 0.174 120.628 120.500 -0.076 0.000 2.457 22 R HA 0.216 4.555 4.340 -0.002 0.000 0.284 22 R C -0.211 176.013 176.300 -0.127 0.000 1.024 22 R CA -0.511 55.544 56.100 -0.075 0.000 1.025 22 R CB 1.203 31.478 30.300 -0.042 0.000 1.063 22 R HN 0.594 nan 8.270 nan 0.000 0.493 23 C N 2.407 121.609 119.300 -0.163 0.000 2.499 23 C HA 0.305 4.763 4.460 -0.002 0.000 0.386 23 C C 1.779 176.594 174.990 -0.292 0.000 1.293 23 C CA -0.256 58.629 59.018 -0.221 0.000 1.884 23 C CB -0.244 27.441 27.740 -0.090 0.000 2.509 23 C HN 0.931 nan 8.230 nan 0.000 0.566 24 A N 4.432 126.851 122.820 -0.669 0.000 2.121 24 A HA 0.135 4.454 4.320 -0.002 0.000 0.218 24 A C 2.037 179.357 177.584 -0.439 0.000 1.154 24 A CA 1.734 53.330 52.037 -0.735 0.000 0.679 24 A CB -0.623 17.630 19.000 -1.246 0.000 0.795 24 A HN 1.232 nan 8.150 nan 0.000 0.458 25 G N -0.998 107.682 108.800 -0.201 0.000 2.426 25 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.214 25 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.214 25 G C 1.393 176.372 174.900 0.131 0.000 1.156 25 G CA 1.427 46.660 45.100 0.223 0.000 0.802 25 G HN 1.005 nan 8.290 nan 0.000 0.534 26 C N -2.357 117.005 119.300 0.104 0.000 3.559 26 C HA 0.626 5.084 4.460 -0.002 0.000 0.314 26 C C 2.063 177.085 174.990 0.055 0.000 1.419 26 C CA 0.245 59.317 59.018 0.090 0.000 1.775 26 C CB 0.119 27.928 27.740 0.116 0.000 2.430 26 C HN 1.189 nan 8.230 nan 0.000 0.686 27 G N 0.961 109.773 108.800 0.020 0.000 2.189 27 G HA2 0.025 3.984 3.960 -0.002 0.000 0.267 27 G HA3 0.025 3.984 3.960 -0.002 0.000 0.267 27 G C 0.495 175.410 174.900 0.025 0.000 0.975 27 G CA 0.454 45.555 45.100 0.001 0.000 0.644 27 G HN 1.322 nan 8.290 nan 0.000 0.537 28 G N -0.323 108.522 108.800 0.075 0.000 2.476 28 G HA2 0.541 4.500 3.960 -0.002 0.000 0.286 28 G HA3 0.541 4.500 3.960 -0.002 0.000 0.286 28 G C 0.159 175.096 174.900 0.062 0.000 1.177 28 G CA -0.457 44.703 45.100 0.100 0.000 0.870 28 G HN 0.423 nan 8.290 nan 0.000 0.528 29 K N 0.032 120.460 120.400 0.046 0.000 2.382 29 K HA 0.140 4.459 4.320 -0.002 0.000 0.275 29 K C -0.236 176.268 176.600 -0.161 0.000 1.009 29 K CA 0.284 56.568 56.287 -0.005 0.000 0.970 29 K CB 1.163 33.733 32.500 0.117 0.000 0.934 29 K HN 0.278 nan 8.250 nan 0.000 0.479 30 I N 2.669 123.048 120.570 -0.318 0.000 2.306 30 I HA 0.087 4.255 4.170 -0.002 0.000 0.288 30 I C 0.755 176.414 176.117 -0.765 0.000 1.036 30 I CA 0.022 61.027 61.300 -0.492 0.000 1.221 30 I CB 1.378 39.081 38.000 -0.494 0.000 1.385 30 I HN 0.727 nan 8.210 nan 0.000 0.472 31 A N 3.819 126.142 122.820 -0.828 0.000 2.267 31 A HA 0.128 4.447 4.320 -0.002 0.000 0.213 31 A C 0.528 177.733 177.584 -0.631 0.000 1.192 31 A CA -0.097 51.184 52.037 -1.260 0.000 0.851 31 A CB -0.248 18.208 19.000 -0.906 0.000 0.881 31 A HN 0.573 nan 8.150 nan 0.000 0.494 32 D N -0.130 120.079 120.400 -0.317 0.000 2.423 32 D HA 0.097 4.736 4.640 -0.002 0.000 0.238 32 D C 1.187 177.382 176.300 -0.175 0.000 1.142 32 D CA 0.014 53.934 54.000 -0.135 0.000 0.884 32 D CB 0.538 41.356 40.800 0.030 0.000 1.199 32 D HN 0.291 nan 8.370 nan 0.000 0.438 33 R N 0.982 121.373 120.500 -0.182 0.000 2.096 33 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 33 R C -0.025 175.912 176.300 -0.606 0.000 1.127 33 R CA 1.089 56.942 56.100 -0.411 0.000 0.968 33 R CB 0.104 30.078 30.300 -0.543 0.000 0.861 33 R HN 0.316 nan 8.270 nan 0.000 0.440 34 F N 0.844 120.809 119.950 0.025 0.000 2.495 34 F HA 0.428 4.954 4.527 -0.002 0.000 0.327 34 F C -0.043 175.795 175.800 0.062 0.000 1.103 34 F CA -1.074 56.954 58.000 0.046 0.000 0.949 34 F CB 1.834 40.860 39.000 0.043 0.000 1.142 34 F HN -0.086 nan 8.300 nan 0.000 0.457 35 L N 0.489 121.866 121.223 0.257 0.000 2.503 35 L HA 0.832 5.171 4.340 -0.002 0.000 0.248 35 L C -1.927 175.092 176.870 0.248 0.000 1.126 35 L CA -1.247 53.724 54.840 0.220 0.000 0.929 35 L CB 2.323 44.477 42.059 0.160 0.000 1.544 35 L HN 0.462 nan 8.230 nan 0.000 0.404 36 L N 0.364 121.759 121.223 0.286 0.000 2.354 36 L HA 0.567 4.906 4.340 -0.002 0.000 0.264 36 L C -1.617 175.495 176.870 0.404 0.000 1.008 36 L CA -0.661 54.347 54.840 0.280 0.000 0.819 36 L CB 2.259 44.426 42.059 0.181 0.000 1.339 36 L HN 0.571 nan 8.230 nan 0.000 0.420 37 Y N 1.626 122.011 120.300 0.141 0.000 2.350 37 Y HA 0.778 5.327 4.550 -0.002 0.000 0.338 37 Y C -0.614 175.322 175.900 0.061 0.000 0.961 37 Y CA -0.560 57.562 58.100 0.037 0.000 1.100 37 Y CB 1.794 40.176 38.460 -0.130 0.000 1.179 37 Y HN 0.673 nan 8.280 nan 0.000 0.454 38 A N 5.265 127.976 122.820 -0.182 0.000 2.594 38 A HA 0.566 4.885 4.320 -0.002 0.000 0.296 38 A C -0.398 177.122 177.584 -0.106 0.000 1.061 38 A CA -0.581 51.360 52.037 -0.160 0.000 0.689 38 A CB 0.878 19.771 19.000 -0.178 0.000 1.280 38 A HN 0.914 nan 8.150 nan 0.000 0.406 39 M N 1.593 121.105 119.600 -0.146 0.000 2.461 39 M HA -0.216 4.263 4.480 -0.002 0.000 0.203 39 M C 0.002 176.202 176.300 -0.168 0.000 0.428 39 M CA 1.388 56.639 55.300 -0.082 0.000 0.509 39 M CB -1.404 31.228 32.600 0.055 0.000 1.851 39 M HN 0.892 nan 8.290 nan 0.000 0.834 40 D N -2.075 118.088 120.400 -0.396 0.000 3.077 40 D HA -0.121 4.518 4.640 -0.002 0.000 0.212 40 D C -0.164 175.845 176.300 -0.485 0.000 1.125 40 D CA 1.400 55.165 54.000 -0.392 0.000 0.970 40 D CB -0.933 39.791 40.800 -0.126 0.000 1.110 40 D HN 0.610 nan 8.370 nan 0.000 0.419 41 S N -1.265 114.065 115.700 -0.617 0.000 2.632 41 S HA 0.664 5.133 4.470 -0.002 0.000 0.289 41 S C -0.582 173.653 174.600 -0.609 0.000 1.115 41 S CA -0.688 57.205 58.200 -0.511 0.000 0.889 41 S CB 1.790 64.667 63.200 -0.539 0.000 1.116 41 S HN 0.088 nan 8.310 nan 0.000 0.486 42 Y N 0.002 120.118 120.300 -0.306 0.000 2.376 42 Y HA 0.598 5.147 4.550 -0.002 0.000 0.325 42 Y C -0.632 175.023 175.900 -0.408 0.000 1.199 42 Y CA -0.330 57.713 58.100 -0.095 0.000 1.206 42 Y CB 1.055 39.512 38.460 -0.006 0.000 1.229 42 Y HN 0.608 nan 8.280 nan 0.000 0.480 43 W N -0.112 121.258 121.300 0.117 0.000 3.138 43 W HA 0.418 5.077 4.660 -0.002 0.000 0.331 43 W C -1.102 175.427 176.519 0.017 0.000 1.166 43 W CA -1.065 56.307 57.345 0.043 0.000 1.212 43 W CB 0.502 29.989 29.460 0.045 0.000 1.399 43 W HN 0.466 nan 8.180 nan 0.000 0.514 44 H N 0.518 119.747 119.070 0.266 0.000 2.928 44 H HA 0.034 4.589 4.556 -0.002 0.000 0.338 44 H C 1.533 176.982 175.328 0.202 0.000 1.047 44 H CA 1.223 57.376 56.048 0.175 0.000 1.435 44 H CB 1.316 31.142 29.762 0.107 0.000 1.428 44 H HN 0.506 nan 8.280 nan 0.000 0.590 45 S N 2.590 118.448 115.700 0.263 0.000 2.370 45 S HA -0.220 4.249 4.470 -0.002 0.000 0.226 45 S C 2.088 176.762 174.600 0.124 0.000 1.033 45 S CA 1.667 59.962 58.200 0.159 0.000 1.011 45 S CB -0.054 63.211 63.200 0.109 0.000 0.852 45 S HN 0.765 nan 8.310 nan 0.000 0.457 46 R N -0.280 120.299 120.500 0.131 0.000 2.241 46 R HA 0.026 4.365 4.340 -0.002 0.000 0.224 46 R C 1.898 178.257 176.300 0.099 0.000 1.101 46 R CA 1.469 57.616 56.100 0.079 0.000 0.995 46 R CB -1.058 29.266 30.300 0.040 0.000 0.870 46 R HN 0.435 nan 8.270 nan 0.000 0.463 47 C N 0.511 119.924 119.300 0.188 0.000 2.673 47 C HA 0.278 4.737 4.460 -0.002 0.000 0.264 47 C C 0.589 175.721 174.990 0.237 0.000 1.304 47 C CA -0.674 58.495 59.018 0.253 0.000 1.727 47 C CB -0.676 27.298 27.740 0.390 0.000 1.932 47 C HN 0.396 nan 8.230 nan 0.000 0.563 48 L N 2.579 123.838 121.223 0.059 0.000 2.287 48 L HA 0.434 4.773 4.340 -0.002 0.000 0.280 48 L C -0.402 176.349 176.870 -0.198 0.000 1.055 48 L CA 0.375 55.029 54.840 -0.311 0.000 0.863 48 L CB -0.652 40.989 42.059 -0.697 0.000 1.245 48 L HN 0.093 nan 8.230 nan 0.000 0.432 49 K N 3.523 123.843 120.400 -0.134 0.000 2.375 49 K HA 0.414 4.733 4.320 -0.002 0.000 0.249 49 K C -1.115 175.453 176.600 -0.054 0.000 0.942 49 K CA -0.791 55.458 56.287 -0.063 0.000 0.806 49 K CB 2.095 34.590 32.500 -0.008 0.000 1.227 49 K HN 0.536 nan 8.250 nan 0.000 0.430 50 C N 2.058 121.341 119.300 -0.029 0.000 2.648 50 C HA 0.024 4.483 4.460 -0.002 0.000 0.419 50 C C 1.724 176.723 174.990 0.015 0.000 1.352 50 C CA 0.064 59.082 59.018 -0.001 0.000 1.816 50 C CB -0.673 27.075 27.740 0.014 0.000 2.598 50 C HN 0.925 nan 8.230 nan 0.000 0.598 51 S N 3.104 118.823 115.700 0.031 0.000 2.400 51 S HA -0.153 4.315 4.470 -0.002 0.000 0.232 51 S C 2.111 176.730 174.600 0.032 0.000 1.025 51 S CA 1.778 60.002 58.200 0.039 0.000 0.993 51 S CB -0.180 63.056 63.200 0.059 0.000 0.808 51 S HN 0.948 nan 8.310 nan 0.000 0.478 52 S N 0.355 116.073 115.700 0.030 0.000 2.356 52 S HA -0.067 4.402 4.470 -0.002 0.000 0.219 52 S C 2.039 176.643 174.600 0.006 0.000 1.036 52 S CA 1.114 59.322 58.200 0.014 0.000 0.965 52 S CB -0.347 62.858 63.200 0.008 0.000 0.864 52 S HN 0.790 nan 8.310 nan 0.000 0.471 53 C N 0.198 119.503 119.300 0.008 0.000 3.228 53 C HA 0.530 4.989 4.460 -0.002 0.000 0.290 53 C C 0.849 175.841 174.990 0.004 0.000 1.301 53 C CA 0.009 59.029 59.018 0.003 0.000 1.703 53 C CB -0.162 27.579 27.740 0.001 0.000 2.141 53 C HN 0.528 nan 8.230 nan 0.000 0.656 54 Q N -0.082 119.722 119.800 0.006 0.000 2.416 54 Q HA -0.185 4.154 4.340 -0.002 0.000 0.235 54 Q C 0.545 176.545 176.000 -0.000 0.000 0.773 54 Q CA 1.271 57.077 55.803 0.005 0.000 1.286 54 Q CB -2.226 26.516 28.738 0.007 0.000 1.556 54 Q HN 1.102 nan 8.270 nan 0.000 0.650 55 A N 0.886 123.705 122.820 -0.002 0.000 2.483 55 A HA 0.194 4.513 4.320 -0.002 0.000 0.238 55 A C 0.586 178.161 177.584 -0.016 0.000 1.070 55 A CA 0.169 52.203 52.037 -0.005 0.000 0.770 55 A CB 0.258 19.258 19.000 -0.002 0.000 1.008 55 A HN 0.252 nan 8.150 nan 0.000 0.497 56 Q N 2.014 121.804 119.800 -0.015 0.000 2.402 56 Q HA 0.205 4.544 4.340 -0.002 0.000 0.238 56 Q C 0.643 176.620 176.000 -0.038 0.000 1.126 56 Q CA -0.205 55.584 55.803 -0.024 0.000 0.904 56 Q CB 0.455 29.187 28.738 -0.009 0.000 1.357 56 Q HN 0.760 nan 8.270 nan 0.000 0.491 57 L N 1.279 122.460 121.223 -0.070 0.000 2.079 57 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 57 L C 2.075 178.904 176.870 -0.069 0.000 1.081 57 L CA 1.400 56.194 54.840 -0.076 0.000 0.752 57 L CB -0.433 41.547 42.059 -0.133 0.000 0.896 57 L HN 0.762 nan 8.230 nan 0.000 0.433 58 G N -0.988 107.766 108.800 -0.075 0.000 2.509 58 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 58 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 58 G C 1.101 175.984 174.900 -0.027 0.000 1.124 58 G CA 0.613 45.683 45.100 -0.050 0.000 0.776 58 G HN 0.328 nan 8.290 nan 0.000 0.547 59 D N 0.301 120.686 120.400 -0.024 0.000 2.323 59 D HA 0.005 4.644 4.640 -0.002 0.000 0.218 59 D C 2.638 178.928 176.300 -0.016 0.000 0.973 59 D CA 0.424 54.412 54.000 -0.020 0.000 0.890 59 D CB 0.008 40.798 40.800 -0.017 0.000 1.011 59 D HN 0.540 nan 8.370 nan 0.000 0.499 60 I N -1.646 118.916 120.570 -0.013 0.000 2.546 60 I HA 0.233 4.402 4.170 -0.002 0.000 0.255 60 I C 1.110 177.229 176.117 0.003 0.000 1.163 60 I CA 0.730 62.028 61.300 -0.004 0.000 1.457 60 I CB 0.101 38.102 38.000 0.001 0.000 1.092 60 I HN -0.089 nan 8.210 nan 0.000 0.434 61 G N 0.193 108.993 108.800 -0.001 0.000 2.634 61 G HA2 0.393 4.352 3.960 -0.002 0.000 0.309 61 G HA3 0.393 4.352 3.960 -0.002 0.000 0.309 61 G C 0.061 174.956 174.900 -0.009 0.000 1.299 61 G CA 0.261 45.365 45.100 0.007 0.000 0.798 61 G HN 0.107 nan 8.290 nan 0.000 0.490 62 T N -2.462 112.087 114.554 -0.009 0.000 3.044 62 T HA 0.496 4.845 4.350 -0.002 0.000 0.260 62 T C 0.710 175.376 174.700 -0.057 0.000 1.019 62 T CA 0.897 62.981 62.100 -0.027 0.000 0.921 62 T CB -0.253 68.603 68.868 -0.021 0.000 1.053 62 T HN 1.567 nan 8.240 nan 0.000 0.533 63 S N 0.588 116.248 115.700 -0.067 0.000 2.596 63 S HA 0.748 5.216 4.470 -0.002 0.000 0.270 63 S C -0.756 173.754 174.600 -0.151 0.000 1.155 63 S CA -0.550 57.560 58.200 -0.150 0.000 0.827 63 S CB 1.732 64.797 63.200 -0.225 0.000 1.130 63 S HN 0.609 nan 8.310 nan 0.000 0.467 64 S N 0.042 115.590 115.700 -0.252 0.000 2.689 64 S HA 0.839 5.308 4.470 -0.002 0.000 0.306 64 S C -1.744 172.605 174.600 -0.418 0.000 1.104 64 S CA -0.721 57.364 58.200 -0.191 0.000 0.973 64 S CB 0.661 63.743 63.200 -0.197 0.000 1.121 64 S HN 0.739 nan 8.310 nan 0.000 0.523 65 Y N 0.378 120.576 120.300 -0.170 0.000 2.391 65 Y HA 0.551 5.100 4.550 -0.002 0.000 0.341 65 Y C 0.316 176.122 175.900 -0.157 0.000 0.965 65 Y CA -0.601 57.329 58.100 -0.283 0.000 1.067 65 Y CB 2.366 40.479 38.460 -0.578 0.000 1.199 65 Y HN 0.889 nan 8.280 nan 0.000 0.450 66 T N 0.573 115.104 114.554 -0.039 0.000 2.779 66 T HA 0.764 5.113 4.350 -0.002 0.000 0.280 66 T C -0.840 173.858 174.700 -0.004 0.000 0.987 66 T CA -0.918 61.179 62.100 -0.004 0.000 0.966 66 T CB 1.692 70.544 68.868 -0.028 0.000 0.933 66 T HN 0.649 nan 8.240 nan 0.000 0.442 67 K N 1.911 122.313 120.400 0.002 0.000 2.583 67 K HA 0.446 4.765 4.320 -0.002 0.000 0.260 67 K C -0.178 176.391 176.600 -0.053 0.000 0.931 67 K CA -0.437 55.782 56.287 -0.113 0.000 0.849 67 K CB 1.082 33.362 32.500 -0.367 0.000 1.347 67 K HN 0.597 nan 8.250 nan 0.000 0.425 68 S N 2.073 117.751 115.700 -0.037 0.000 3.641 68 S HA -0.173 4.296 4.470 -0.002 0.000 0.346 68 S C 0.864 175.513 174.600 0.082 0.000 1.074 68 S CA 1.612 59.845 58.200 0.055 0.000 1.026 68 S CB -1.681 61.624 63.200 0.174 0.000 0.908 68 S HN 1.481 nan 8.310 nan 0.000 0.479 69 G N -0.750 108.084 108.800 0.058 0.000 2.179 69 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 69 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 69 G C -0.046 174.900 174.900 0.077 0.000 0.977 69 G CA 0.585 45.722 45.100 0.062 0.000 0.641 69 G HN 0.602 nan 8.290 nan 0.000 0.533 70 M N 0.045 119.702 119.600 0.095 0.000 2.598 70 M HA 0.689 5.168 4.480 -0.002 0.000 0.317 70 M C 0.045 176.401 176.300 0.093 0.000 1.201 70 M CA -0.657 54.708 55.300 0.109 0.000 0.971 70 M CB 1.963 34.661 32.600 0.162 0.000 1.657 70 M HN 0.024 nan 8.290 nan 0.000 0.470 71 I N 3.014 123.628 120.570 0.074 0.000 2.410 71 I HA 0.450 4.619 4.170 -0.002 0.000 0.286 71 I C -1.142 175.009 176.117 0.057 0.000 1.009 71 I CA -0.411 60.912 61.300 0.038 0.000 1.111 71 I CB 1.204 39.185 38.000 -0.030 0.000 1.262 71 I HN 0.501 nan 8.210 nan 0.000 0.443 72 L N 5.711 127.000 121.223 0.111 0.000 2.354 72 L HA 0.561 4.900 4.340 -0.002 0.000 0.269 72 L C 0.160 177.129 176.870 0.164 0.000 1.005 72 L CA -0.907 54.023 54.840 0.150 0.000 0.819 72 L CB 2.072 44.279 42.059 0.248 0.000 1.311 72 L HN 0.706 nan 8.230 nan 0.000 0.423 73 C N 0.305 119.675 119.300 0.117 0.000 2.705 73 C HA 0.220 4.678 4.460 -0.002 0.000 0.382 73 C C 1.955 177.037 174.990 0.153 0.000 1.322 73 C CA -0.484 58.611 59.018 0.128 0.000 2.290 73 C CB 0.473 28.253 27.740 0.066 0.000 2.650 73 C HN 1.026 nan 8.230 nan 0.000 0.695 74 R N 1.097 121.701 120.500 0.172 0.000 2.081 74 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 74 R C 1.989 178.277 176.300 -0.021 0.000 1.131 74 R CA 2.143 58.270 56.100 0.046 0.000 0.960 74 R CB -0.293 30.139 30.300 0.220 0.000 0.856 74 R HN 0.842 nan 8.270 nan 0.000 0.436 75 N N 0.785 119.497 118.700 0.019 0.000 2.120 75 N HA -0.150 4.589 4.740 -0.002 0.000 0.188 75 N C 1.067 176.553 175.510 -0.041 0.000 1.024 75 N CA 1.405 54.447 53.050 -0.013 0.000 0.852 75 N CB -0.308 38.180 38.487 0.001 0.000 1.003 75 N HN 0.282 nan 8.380 nan 0.000 0.424 76 D N -0.594 119.801 120.400 -0.008 0.000 2.234 76 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 76 D C 1.725 178.020 176.300 -0.009 0.000 0.962 76 D CA 0.331 54.321 54.000 -0.017 0.000 0.855 76 D CB -0.097 40.711 40.800 0.013 0.000 0.951 76 D HN 0.291 nan 8.370 nan 0.000 0.500 77 Y N 1.748 121.971 120.300 -0.127 0.000 2.145 77 Y HA -0.168 4.381 4.550 -0.002 0.000 0.286 77 Y C 2.207 177.970 175.900 -0.229 0.000 1.145 77 Y CA 1.291 59.303 58.100 -0.146 0.000 1.148 77 Y CB -0.380 37.784 38.460 -0.494 0.000 0.981 77 Y HN -0.140 nan 8.280 nan 0.000 0.507 78 I N 0.039 120.405 120.570 -0.339 0.000 2.163 78 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 78 I C 2.745 178.661 176.117 -0.335 0.000 1.085 78 I CA 1.853 62.886 61.300 -0.446 0.000 1.347 78 I CB -0.472 37.336 38.000 -0.319 0.000 1.044 78 I HN 0.169 nan 8.210 nan 0.000 0.408 79 R N 1.145 121.502 120.500 -0.239 0.000 2.081 79 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 79 R C 2.255 178.380 176.300 -0.291 0.000 1.131 79 R CA 1.487 57.461 56.100 -0.210 0.000 0.960 79 R CB -0.099 30.110 30.300 -0.151 0.000 0.856 79 R HN 0.329 nan 8.270 nan 0.000 0.436 80 L N -1.025 119.965 121.223 -0.387 0.000 2.270 80 L HA 0.039 4.377 4.340 -0.002 0.000 0.210 80 L C 1.027 177.317 176.870 -0.967 0.000 1.104 80 L CA 0.692 55.125 54.840 -0.677 0.000 0.804 80 L CB 0.146 41.723 42.059 -0.803 0.000 0.937 80 L HN 0.182 nan 8.230 nan 0.000 0.450 81 F N -1.113 118.583 119.950 -0.423 0.000 2.817 81 F HA 0.323 4.849 4.527 -0.002 0.000 0.333 81 F C 1.479 176.987 175.800 -0.486 0.000 1.085 81 F CA -0.667 57.047 58.000 -0.477 0.000 1.170 81 F CB -0.242 38.347 39.000 -0.684 0.000 1.066 81 F HN -0.158 nan 8.300 nan 0.000 0.564 82 G N 0.399 108.975 108.800 -0.373 0.000 2.606 82 G HA2 0.080 4.039 3.960 -0.002 0.000 0.252 82 G HA3 0.080 4.039 3.960 -0.002 0.000 0.252 82 G C -0.095 174.693 174.900 -0.187 0.000 1.206 82 G CA -0.447 44.458 45.100 -0.325 0.000 0.861 82 G HN -0.009 nan 8.290 nan 0.000 0.561 83 N N 0.692 119.316 118.700 -0.126 0.000 2.402 83 N HA 0.159 4.898 4.740 -0.002 0.000 0.259 83 N C 0.771 176.230 175.510 -0.085 0.000 1.167 83 N CA -0.025 52.976 53.050 -0.081 0.000 0.949 83 N CB 1.106 39.568 38.487 -0.043 0.000 1.212 83 N HN 0.576 nan 8.380 nan 0.000 0.493 84 S N 0.589 116.234 115.700 -0.092 0.000 2.624 84 S HA 0.734 5.203 4.470 -0.002 0.000 0.263 84 S C 0.717 175.271 174.600 -0.077 0.000 1.287 84 S CA -0.520 57.629 58.200 -0.086 0.000 0.990 84 S CB 1.692 64.839 63.200 -0.088 0.000 0.950 84 S HN 0.444 nan 8.310 nan 0.000 0.561 85 G N -0.546 108.204 108.800 -0.084 0.000 3.222 85 G HA2 0.797 4.756 3.960 -0.002 0.000 0.263 85 G HA3 0.797 4.756 3.960 -0.002 0.000 0.263 85 G C -1.274 173.563 174.900 -0.105 0.000 1.312 85 G CA -0.648 44.395 45.100 -0.095 0.000 0.934 85 G HN 1.380 nan 8.290 nan 0.000 0.577 86 A N -1.634 121.107 122.820 -0.132 0.000 2.520 86 A HA 0.541 4.860 4.320 -0.002 0.000 0.298 86 A C -0.737 176.724 177.584 -0.205 0.000 1.051 86 A CA -0.405 51.551 52.037 -0.135 0.000 0.690 86 A CB 1.152 20.100 19.000 -0.087 0.000 1.281 86 A HN 1.503 nan 8.150 nan 0.000 0.402 87 C N 1.767 120.929 119.300 -0.231 0.000 2.566 87 C HA 0.433 4.892 4.460 -0.002 0.000 0.393 87 C C 1.803 176.687 174.990 -0.177 0.000 1.309 87 C CA 0.308 59.161 59.018 -0.276 0.000 1.801 87 C CB -0.538 27.057 27.740 -0.242 0.000 2.493 87 C HN 0.868 nan 8.230 nan 0.000 0.575 88 S N 3.552 119.058 115.700 -0.324 0.000 2.423 88 S HA -0.087 4.381 4.470 -0.002 0.000 0.231 88 S C 1.911 176.532 174.600 0.035 0.000 1.014 88 S CA 1.402 59.485 58.200 -0.195 0.000 0.965 88 S CB -0.028 62.961 63.200 -0.352 0.000 0.785 88 S HN 0.967 nan 8.310 nan 0.000 0.495 89 A N 0.661 123.581 122.820 0.168 0.000 1.843 89 A HA -0.086 4.233 4.320 -0.002 0.000 0.213 89 A C 2.380 180.043 177.584 0.133 0.000 1.202 89 A CA 1.382 53.558 52.037 0.232 0.000 0.607 89 A CB -0.937 18.264 19.000 0.335 0.000 0.847 89 A HN 0.757 nan 8.150 nan 0.000 0.445 90 C N -3.143 116.240 119.300 0.138 0.000 2.926 90 C HA 0.577 5.036 4.460 -0.002 0.000 0.272 90 C C 1.925 176.962 174.990 0.078 0.000 1.249 90 C CA 0.285 59.369 59.018 0.110 0.000 1.691 90 C CB -0.274 27.553 27.740 0.146 0.000 1.983 90 C HN 1.676 nan 8.230 nan 0.000 0.615 91 G N 0.354 109.187 108.800 0.054 0.000 2.205 91 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.261 91 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.261 91 G C -0.109 174.807 174.900 0.027 0.000 0.980 91 G CA 0.490 45.604 45.100 0.023 0.000 0.632 91 G HN 0.639 nan 8.290 nan 0.000 0.533 92 Q N 1.174 121.020 119.800 0.076 0.000 2.259 92 Q HA 0.540 4.879 4.340 -0.002 0.000 0.246 92 Q C 0.921 176.964 176.000 0.072 0.000 0.920 92 Q CA 0.352 56.210 55.803 0.093 0.000 0.895 92 Q CB 1.458 30.284 28.738 0.148 0.000 1.220 92 Q HN 0.827 nan 8.270 nan 0.000 0.439 93 S N 1.396 117.118 115.700 0.037 0.000 2.566 93 S HA 0.332 4.801 4.470 -0.002 0.000 0.280 93 S C 0.215 174.833 174.600 0.030 0.000 1.343 93 S CA -0.341 57.859 58.200 -0.000 0.000 1.036 93 S CB 0.257 63.449 63.200 -0.013 0.000 0.866 93 S HN 0.466 nan 8.310 nan 0.000 0.526 94 I N 2.715 123.263 120.570 -0.037 0.000 2.465 94 I HA 0.403 4.572 4.170 -0.002 0.000 0.291 94 I C -2.442 173.654 176.117 -0.036 0.000 1.014 94 I CA -2.792 58.491 61.300 -0.028 0.000 1.093 94 I CB 2.210 40.118 38.000 -0.152 0.000 1.267 94 I HN 0.475 nan 8.210 nan 0.000 0.431 95 P HA 0.129 nan 4.420 nan 0.000 0.274 95 P C 0.438 177.703 177.300 -0.059 0.000 1.231 95 P CA -0.338 62.733 63.100 -0.048 0.000 0.790 95 P CB 0.957 32.633 31.700 -0.040 0.000 0.951 96 A N 2.132 124.901 122.820 -0.084 0.000 2.084 96 A HA -0.195 4.124 4.320 -0.002 0.000 0.221 96 A C 1.930 179.477 177.584 -0.062 0.000 1.161 96 A CA 2.278 54.264 52.037 -0.086 0.000 0.653 96 A CB -1.583 17.337 19.000 -0.133 0.000 0.802 96 A HN 0.628 nan 8.150 nan 0.000 0.457 97 S N -1.045 114.620 115.700 -0.057 0.000 2.527 97 S HA 0.076 4.544 4.470 -0.002 0.000 0.222 97 S C 0.609 175.200 174.600 -0.016 0.000 0.985 97 S CA 0.257 58.436 58.200 -0.034 0.000 0.921 97 S CB -0.139 63.038 63.200 -0.037 0.000 0.772 97 S HN 0.660 nan 8.310 nan 0.000 0.529 98 E N 0.960 121.151 120.200 -0.014 0.000 2.301 98 E HA 0.394 4.743 4.350 -0.002 0.000 0.275 98 E C -0.769 175.829 176.600 -0.005 0.000 1.030 98 E CA -0.609 55.793 56.400 0.002 0.000 0.852 98 E CB 0.690 30.407 29.700 0.028 0.000 1.060 98 E HN 0.355 nan 8.360 nan 0.000 0.401 99 L N 4.049 125.272 121.223 -0.001 0.000 2.397 99 L HA 0.252 4.591 4.340 -0.002 0.000 0.271 99 L C -0.144 176.712 176.870 -0.024 0.000 1.148 99 L CA -0.404 54.427 54.840 -0.015 0.000 0.825 99 L CB 0.958 43.008 42.059 -0.014 0.000 1.117 99 L HN 0.418 nan 8.230 nan 0.000 0.456 100 V N 0.663 120.544 119.914 -0.055 0.000 3.007 100 V HA 0.577 4.695 4.120 -0.002 0.000 0.311 100 V C -0.307 175.701 176.094 -0.145 0.000 1.120 100 V CA -1.098 61.153 62.300 -0.082 0.000 0.980 100 V CB 2.217 33.982 31.823 -0.097 0.000 1.033 100 V HN 0.563 nan 8.190 nan 0.000 0.429 101 M N 2.713 122.179 119.600 -0.224 0.000 2.342 101 M HA 0.623 5.102 4.480 -0.002 0.000 0.332 101 M C -0.152 175.981 176.300 -0.277 0.000 1.166 101 M CA -0.151 54.856 55.300 -0.489 0.000 1.086 101 M CB 1.254 33.106 32.600 -1.246 0.000 1.541 101 M HN 0.765 nan 8.290 nan 0.000 0.462 102 R N 0.869 121.210 120.500 -0.265 0.000 2.599 102 R HA 0.877 5.216 4.340 -0.002 0.000 0.295 102 R C -1.186 175.171 176.300 0.095 0.000 0.963 102 R CA -0.743 55.340 56.100 -0.028 0.000 0.883 102 R CB 2.208 32.483 30.300 -0.042 0.000 1.171 102 R HN 0.840 nan 8.270 nan 0.000 0.450 103 A N 1.936 124.924 122.820 0.280 0.000 2.513 103 A HA 0.255 4.574 4.320 -0.002 0.000 0.296 103 A C -0.682 176.928 177.584 0.044 0.000 1.052 103 A CA -0.629 51.579 52.037 0.286 0.000 0.714 103 A CB 1.512 20.832 19.000 0.533 0.000 1.279 103 A HN 0.675 nan 8.150 nan 0.000 0.397 104 Q N 0.647 120.375 119.800 -0.121 0.000 2.435 104 Q HA -0.258 4.081 4.340 -0.002 0.000 0.286 104 Q C 1.099 177.038 176.000 -0.101 0.000 1.229 104 Q CA 2.214 57.874 55.803 -0.240 0.000 0.884 104 Q CB -1.978 26.317 28.738 -0.740 0.000 1.245 104 Q HN 2.619 nan 8.270 nan 0.000 0.488 105 G N -0.777 107.999 108.800 -0.039 0.000 2.148 105 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.254 105 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.254 105 G C 0.085 174.961 174.900 -0.039 0.000 0.981 105 G CA 0.497 45.580 45.100 -0.028 0.000 0.670 105 G HN 0.551 nan 8.290 nan 0.000 0.528 106 N N -1.052 117.626 118.700 -0.036 0.000 2.459 106 N HA 0.709 5.448 4.740 -0.002 0.000 0.288 106 N C -0.149 175.228 175.510 -0.222 0.000 1.186 106 N CA -0.339 52.621 53.050 -0.149 0.000 0.917 106 N CB 2.407 40.785 38.487 -0.181 0.000 1.219 106 N HN 0.634 nan 8.380 nan 0.000 0.525 107 V N -1.529 118.140 119.914 -0.408 0.000 2.769 107 V HA 0.665 4.784 4.120 -0.002 0.000 0.312 107 V C -1.547 174.189 176.094 -0.596 0.000 1.061 107 V CA -0.667 61.426 62.300 -0.345 0.000 0.931 107 V CB 0.912 32.608 31.823 -0.212 0.000 1.010 107 V HN 0.603 nan 8.190 nan 0.000 0.433 108 Y N 0.649 120.886 120.300 -0.105 0.000 2.524 108 Y HA 0.595 5.144 4.550 -0.002 0.000 0.347 108 Y C 0.270 176.101 175.900 -0.115 0.000 1.005 108 Y CA -0.751 57.312 58.100 -0.062 0.000 1.025 108 Y CB 1.571 40.116 38.460 0.141 0.000 1.275 108 Y HN 0.819 nan 8.280 nan 0.000 0.460 109 H N 1.763 120.927 119.070 0.158 0.000 2.948 109 H HA -0.018 4.537 4.556 -0.002 0.000 0.351 109 H C 0.602 175.991 175.328 0.102 0.000 1.079 109 H CA -0.037 56.064 56.048 0.088 0.000 1.407 109 H CB 0.764 30.568 29.762 0.070 0.000 1.373 109 H HN 0.614 nan 8.280 nan 0.000 0.605 110 L N 2.283 123.610 121.223 0.173 0.000 2.043 110 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 110 L C 1.902 178.853 176.870 0.135 0.000 1.075 110 L CA 1.848 56.749 54.840 0.103 0.000 0.752 110 L CB -0.334 41.755 42.059 0.049 0.000 0.891 110 L HN 0.617 nan 8.230 nan 0.000 0.432 111 K N -1.989 118.484 120.400 0.122 0.000 2.487 111 K HA 0.017 4.336 4.320 -0.002 0.000 0.192 111 K C 1.713 178.372 176.600 0.099 0.000 1.027 111 K CA 0.385 56.720 56.287 0.081 0.000 1.054 111 K CB -0.147 32.373 32.500 0.032 0.000 0.824 111 K HN 0.339 nan 8.250 nan 0.000 0.510 112 C N 0.171 119.579 119.300 0.181 0.000 2.799 112 C HA 0.154 4.613 4.460 -0.002 0.000 0.267 112 C C 0.711 175.782 174.990 0.135 0.000 1.257 112 C CA -0.597 58.534 59.018 0.187 0.000 1.702 112 C CB -0.857 27.071 27.740 0.315 0.000 1.934 112 C HN 0.288 nan 8.230 nan 0.000 0.594 113 F N 3.582 123.488 119.950 -0.074 0.000 2.605 113 F HA 0.304 4.830 4.527 -0.002 0.000 0.352 113 F C 0.934 176.597 175.800 -0.228 0.000 1.236 113 F CA -0.230 57.616 58.000 -0.258 0.000 1.267 113 F CB -0.328 38.534 39.000 -0.230 0.000 1.632 113 F HN 0.190 nan 8.300 nan 0.000 0.639 114 T N 0.016 114.347 114.554 -0.372 0.000 2.930 114 T HA 0.314 4.663 4.350 -0.002 0.000 0.290 114 T C -0.434 174.058 174.700 -0.346 0.000 1.052 114 T CA -0.993 60.938 62.100 -0.283 0.000 1.017 114 T CB 1.081 69.864 68.868 -0.143 0.000 1.137 114 T HN 0.340 nan 8.240 nan 0.000 0.511 115 C N 2.096 121.254 119.300 -0.236 0.000 2.629 115 C HA 0.357 4.816 4.460 -0.002 0.000 0.410 115 C C 2.065 176.919 174.990 -0.227 0.000 1.339 115 C CA -0.007 58.887 59.018 -0.206 0.000 1.810 115 C CB -1.079 26.626 27.740 -0.057 0.000 2.549 115 C HN 0.999 nan 8.230 nan 0.000 0.589 116 S N 3.404 118.855 115.700 -0.415 0.000 2.442 116 S HA -0.114 4.355 4.470 -0.002 0.000 0.236 116 S C 1.758 176.287 174.600 -0.118 0.000 1.007 116 S CA 1.991 59.970 58.200 -0.368 0.000 0.965 116 S CB -0.056 62.713 63.200 -0.718 0.000 0.773 116 S HN 0.959 nan 8.310 nan 0.000 0.504 117 T N 1.012 115.571 114.554 0.008 0.000 2.818 117 T HA -0.038 4.310 4.350 -0.002 0.000 0.246 117 T C 2.256 176.986 174.700 0.049 0.000 1.036 117 T CA 1.273 63.436 62.100 0.106 0.000 1.160 117 T CB -0.457 68.541 68.868 0.218 0.000 0.869 117 T HN 0.724 nan 8.240 nan 0.000 0.419 118 C N 1.080 120.407 119.300 0.045 0.000 2.634 118 C HA 0.476 4.935 4.460 -0.002 0.000 0.268 118 C C 1.444 176.435 174.990 0.002 0.000 1.322 118 C CA -0.519 58.517 59.018 0.029 0.000 1.737 118 C CB -0.760 27.008 27.740 0.047 0.000 1.976 118 C HN 0.619 nan 8.230 nan 0.000 0.547 119 R N -0.600 119.887 120.500 -0.023 0.000 3.728 119 R HA -0.133 4.206 4.340 -0.002 0.000 0.478 119 R C -0.823 175.454 176.300 -0.037 0.000 0.932 119 R CA 0.907 56.983 56.100 -0.040 0.000 1.317 119 R CB -2.537 27.748 30.300 -0.025 0.000 1.987 119 R HN 0.574 nan 8.270 nan 0.000 0.509 120 N N 1.947 120.633 118.700 -0.025 0.000 2.407 120 N HA -0.011 4.728 4.740 -0.002 0.000 0.250 120 N C 0.274 175.756 175.510 -0.046 0.000 1.236 120 N CA 0.299 53.338 53.050 -0.019 0.000 0.879 120 N CB 0.393 38.884 38.487 0.006 0.000 1.088 120 N HN 0.154 nan 8.380 nan 0.000 0.450 121 R N 2.613 123.097 120.500 -0.027 0.000 2.347 121 R HA 0.183 4.522 4.340 -0.002 0.000 0.304 121 R C -0.450 175.840 176.300 -0.017 0.000 1.072 121 R CA -0.356 55.731 56.100 -0.022 0.000 0.980 121 R CB 0.191 30.498 30.300 0.011 0.000 0.986 121 R HN 0.483 nan 8.270 nan 0.000 0.448 122 L N 5.508 126.702 121.223 -0.047 0.000 2.350 122 L HA 0.408 4.747 4.340 -0.002 0.000 0.275 122 L C 0.057 176.989 176.870 0.104 0.000 1.099 122 L CA -0.697 54.123 54.840 -0.032 0.000 0.808 122 L CB 1.307 43.197 42.059 -0.282 0.000 1.149 122 L HN 0.462 nan 8.230 nan 0.000 0.442 123 V N 0.593 120.547 119.914 0.068 0.000 3.130 123 V HA 0.638 4.756 4.120 -0.002 0.000 0.310 123 V C -2.713 173.409 176.094 0.047 0.000 1.158 123 V CA -2.829 59.505 62.300 0.056 0.000 1.029 123 V CB 1.772 33.617 31.823 0.037 0.000 1.057 123 V HN 0.466 nan 8.190 nan 0.000 0.436 124 P HA 0.278 nan 4.420 nan 0.000 0.263 124 P C 1.034 178.361 177.300 0.044 0.000 1.175 124 P CA 2.247 65.363 63.100 0.027 0.000 0.761 124 P CB 0.586 32.291 31.700 0.008 0.000 0.794 125 G N 2.037 110.873 108.800 0.060 0.000 2.268 125 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.240 125 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.240 125 G C 0.029 174.976 174.900 0.077 0.000 1.010 125 G CA -0.161 44.976 45.100 0.061 0.000 0.618 125 G HN 0.515 nan 8.290 nan 0.000 0.516 126 D N 1.230 121.683 120.400 0.088 0.000 2.472 126 D HA 0.389 5.028 4.640 -0.002 0.000 0.237 126 D C 1.125 177.517 176.300 0.154 0.000 1.141 126 D CA 0.261 54.321 54.000 0.100 0.000 0.875 126 D CB 0.409 41.259 40.800 0.084 0.000 1.192 126 D HN 0.447 nan 8.370 nan 0.000 0.450 127 R N 1.246 121.805 120.500 0.099 0.000 2.357 127 R HA 0.497 4.836 4.340 -0.002 0.000 0.296 127 R C -0.204 176.170 176.300 0.124 0.000 1.052 127 R CA -0.455 55.682 56.100 0.061 0.000 0.988 127 R CB 0.597 30.860 30.300 -0.062 0.000 1.025 127 R HN 0.415 nan 8.270 nan 0.000 0.469 128 F N -1.219 118.618 119.950 -0.189 0.000 2.711 128 F HA 0.509 5.035 4.527 -0.002 0.000 0.313 128 F C -1.173 174.445 175.800 -0.302 0.000 1.141 128 F CA -1.180 56.714 58.000 -0.177 0.000 0.941 128 F CB 1.375 40.326 39.000 -0.082 0.000 1.349 128 F HN 0.284 nan 8.300 nan 0.000 0.464 129 H N 0.220 119.343 119.070 0.088 0.000 2.622 129 H HA 0.392 4.947 4.556 -0.002 0.000 0.363 129 H C -2.013 173.478 175.328 0.272 0.000 1.151 129 H CA -0.625 55.449 56.048 0.044 0.000 1.184 129 H CB 2.551 32.382 29.762 0.115 0.000 1.643 129 H HN 0.852 nan 8.280 nan 0.000 0.531 130 Y N 2.447 122.856 120.300 0.182 0.000 2.346 130 Y HA 0.434 4.983 4.550 -0.002 0.000 0.332 130 Y C -1.316 174.712 175.900 0.214 0.000 0.985 130 Y CA -0.631 57.606 58.100 0.228 0.000 1.112 130 Y CB 0.814 39.381 38.460 0.177 0.000 1.170 130 Y HN 0.459 nan 8.280 nan 0.000 0.447 131 I N 6.597 127.132 120.570 -0.057 0.000 2.476 131 I HA 0.198 4.367 4.170 -0.002 0.000 0.281 131 I C -0.491 175.512 176.117 -0.190 0.000 1.040 131 I CA -0.849 60.438 61.300 -0.021 0.000 1.094 131 I CB 1.395 39.447 38.000 0.086 0.000 1.219 131 I HN 0.755 nan 8.210 nan 0.000 0.450 132 N N 4.931 123.516 118.700 -0.193 0.000 2.738 132 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 132 N C 1.000 176.374 175.510 -0.227 0.000 1.047 132 N CA 1.350 54.331 53.050 -0.115 0.000 0.707 132 N CB -0.590 37.882 38.487 -0.027 0.000 0.937 132 N HN 1.196 nan 8.380 nan 0.000 0.545 133 G N -2.144 106.286 108.800 -0.617 0.000 2.205 133 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.261 133 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.261 133 G C 0.058 174.757 174.900 -0.334 0.000 0.980 133 G CA 0.541 45.449 45.100 -0.321 0.000 0.632 133 G HN 0.533 nan 8.290 nan 0.000 0.533 134 S N 0.375 115.818 115.700 -0.428 0.000 2.480 134 S HA 0.713 5.182 4.470 -0.002 0.000 0.286 134 S C 0.205 174.493 174.600 -0.519 0.000 1.180 134 S CA -0.483 57.471 58.200 -0.410 0.000 1.075 134 S CB 1.447 64.478 63.200 -0.282 0.000 0.996 134 S HN 0.425 nan 8.310 nan 0.000 0.487 135 L N 3.658 124.514 121.223 -0.611 0.000 2.309 135 L HA 0.633 4.972 4.340 -0.002 0.000 0.282 135 L C -1.154 175.302 176.870 -0.689 0.000 1.036 135 L CA -0.429 54.174 54.840 -0.395 0.000 0.806 135 L CB 0.733 42.531 42.059 -0.436 0.000 1.220 135 L HN 0.566 nan 8.230 nan 0.000 0.429 136 F N 0.833 120.838 119.950 0.092 0.000 2.569 136 F HA 0.430 4.956 4.527 -0.002 0.000 0.312 136 F C 0.459 176.348 175.800 0.149 0.000 1.109 136 F CA -0.975 57.078 58.000 0.087 0.000 0.919 136 F CB 1.286 40.337 39.000 0.085 0.000 1.211 136 F HN 0.508 nan 8.300 nan 0.000 0.446 137 C N 0.586 120.036 119.300 0.250 0.000 2.563 137 C HA 0.264 4.723 4.460 -0.002 0.000 0.358 137 C C 1.901 177.000 174.990 0.182 0.000 1.336 137 C CA -0.390 58.738 59.018 0.182 0.000 2.454 137 C CB 0.901 28.724 27.740 0.139 0.000 2.448 137 C HN 1.089 nan 8.230 nan 0.000 0.670 138 E N -0.094 120.112 120.200 0.011 0.000 2.171 138 E HA -0.237 4.112 4.350 -0.002 0.000 0.197 138 E C 1.500 177.963 176.600 -0.229 0.000 0.997 138 E CA 1.659 57.959 56.400 -0.167 0.000 0.810 138 E CB -0.183 29.270 29.700 -0.412 0.000 0.738 138 E HN 0.850 nan 8.360 nan 0.000 0.467 139 H N -1.051 118.089 119.070 0.117 0.000 2.551 139 H HA 0.109 4.664 4.556 -0.002 0.000 0.271 139 H C 0.104 175.477 175.328 0.075 0.000 0.984 139 H CA 0.305 56.401 56.048 0.080 0.000 1.164 139 H CB 0.565 30.361 29.762 0.057 0.000 1.437 139 H HN 0.100 nan 8.280 nan 0.000 0.550 140 D N 0.985 121.488 120.400 0.171 0.000 2.788 140 D HA 0.043 4.682 4.640 -0.002 0.000 0.289 140 D C 0.612 176.937 176.300 0.041 0.000 1.340 140 D CA -0.272 53.808 54.000 0.134 0.000 0.831 140 D CB 0.553 41.478 40.800 0.209 0.000 1.103 140 D HN 0.181 nan 8.370 nan 0.000 0.476 141 R N 2.536 123.017 120.500 -0.031 0.000 2.486 141 R HA 0.008 4.347 4.340 -0.002 0.000 0.303 141 R C -2.024 174.047 176.300 -0.382 0.000 0.958 141 R CA -0.458 55.451 56.100 -0.318 0.000 1.077 141 R CB 0.426 30.530 30.300 -0.326 0.000 0.921 141 R HN -0.112 nan 8.270 nan 0.000 0.406 142 P HA 0.025 nan 4.420 nan 0.000 0.231 142 P C 0.350 177.416 177.300 -0.389 0.000 1.811 142 P CA -0.156 62.587 63.100 -0.596 0.000 1.051 142 P CB 1.034 32.065 31.700 -1.115 0.000 1.951 143 T N 1.396 115.788 114.554 -0.271 0.000 2.759 143 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 143 T C 1.764 176.370 174.700 -0.156 0.000 1.042 143 T CA 1.831 63.815 62.100 -0.194 0.000 1.140 143 T CB -0.270 68.516 68.868 -0.137 0.000 0.864 143 T HN 0.222 nan 8.240 nan 0.000 0.455 144 A N 0.901 123.634 122.820 -0.146 0.000 1.902 144 A HA 0.104 4.423 4.320 -0.002 0.000 0.217 144 A C 2.426 179.942 177.584 -0.114 0.000 1.181 144 A CA 1.395 53.367 52.037 -0.109 0.000 0.623 144 A CB -0.845 18.101 19.000 -0.089 0.000 0.818 144 A HN 0.583 nan 8.150 nan 0.000 0.443 145 L N -0.495 120.633 121.223 -0.159 0.000 2.056 145 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 145 L C 1.200 177.995 176.870 -0.124 0.000 1.078 145 L CA 0.467 55.222 54.840 -0.142 0.000 0.749 145 L CB -0.426 41.514 42.059 -0.200 0.000 0.901 145 L HN 0.347 nan 8.230 nan 0.000 0.433 299 G N 0.511 109.314 108.800 0.005 0.000 2.598 299 G HA2 0.117 4.076 3.960 -0.002 0.000 0.215 299 G HA3 0.117 4.076 3.960 -0.002 0.000 0.215 299 G C 0.121 175.098 174.900 0.128 0.000 1.131 299 G CA 0.555 45.663 45.100 0.013 0.000 0.785 299 G HN 0.318 nan 8.290 nan 0.000 0.539 300 D N 0.865 121.323 120.400 0.096 0.000 2.434 300 D HA 0.177 4.815 4.640 -0.002 0.000 0.252 300 D C 0.320 176.602 176.300 -0.029 0.000 1.185 300 D CA 0.152 54.172 54.000 0.034 0.000 0.886 300 D CB 1.859 42.657 40.800 -0.005 0.000 1.148 300 D HN -0.114 nan 8.370 nan 0.000 0.483 301 V N 4.443 124.290 119.914 -0.112 0.000 2.508 301 V HA 0.169 4.287 4.120 -0.002 0.000 0.281 301 V C 0.716 176.621 176.094 -0.315 0.000 1.041 301 V CA -0.038 62.065 62.300 -0.329 0.000 1.016 301 V CB 0.584 32.284 31.823 -0.205 0.000 0.984 301 V HN 0.402 nan 8.190 nan 0.000 0.478 302 M N 4.375 123.668 119.600 -0.512 0.000 2.664 302 M HA 0.602 5.081 4.480 -0.002 0.000 0.314 302 M C -0.957 175.228 176.300 -0.191 0.000 1.200 302 M CA -0.762 54.263 55.300 -0.458 0.000 0.916 302 M CB 2.453 34.542 32.600 -0.851 0.000 1.717 302 M HN 0.336 nan 8.290 nan 0.000 0.470 303 V N 2.248 122.200 119.914 0.063 0.000 2.459 303 V HA 0.328 4.447 4.120 -0.002 0.000 0.295 303 V C -0.267 176.050 176.094 0.373 0.000 1.029 303 V CA -0.955 61.471 62.300 0.210 0.000 0.874 303 V CB 1.650 33.532 31.823 0.098 0.000 0.985 303 V HN 0.592 nan 8.190 nan 0.000 0.438 304 V N 4.545 124.675 119.914 0.360 0.000 2.585 304 V HA 0.363 4.482 4.120 -0.002 0.000 0.296 304 V C 1.127 177.286 176.094 0.109 0.000 1.035 304 V CA 0.417 62.845 62.300 0.214 0.000 1.084 304 V CB 0.850 32.731 31.823 0.097 0.000 0.953 304 V HN 1.003 nan 8.190 nan 0.000 0.483 305 G N 3.494 112.328 108.800 0.056 0.000 2.528 305 G HA2 0.389 4.348 3.960 -0.002 0.000 0.289 305 G HA3 0.389 4.348 3.960 -0.002 0.000 0.289 305 G C -0.199 174.679 174.900 -0.036 0.000 1.192 305 G CA -0.550 44.558 45.100 0.013 0.000 0.921 305 G HN 0.618 nan 8.290 nan 0.000 0.512 306 E N 0.553 120.737 120.200 -0.027 0.000 2.398 306 E HA 0.141 4.490 4.350 -0.002 0.000 0.263 306 E C -1.772 174.789 176.600 -0.066 0.000 1.046 306 E CA -1.024 55.353 56.400 -0.038 0.000 0.908 306 E CB 0.677 30.365 29.700 -0.020 0.000 0.963 306 E HN 0.153 nan 8.360 nan 0.000 0.431 307 P HA 0.052 nan 4.420 nan 0.000 0.271 307 P C -0.485 176.781 177.300 -0.056 0.000 1.233 307 P CA 0.028 63.076 63.100 -0.086 0.000 0.789 307 P CB 0.477 32.135 31.700 -0.070 0.000 0.951 308 T N -2.105 112.415 114.554 -0.055 0.000 2.864 308 T HA 0.583 4.932 4.350 -0.002 0.000 0.299 308 T C -0.269 174.414 174.700 -0.027 0.000 1.166 308 T CA -1.009 61.072 62.100 -0.033 0.000 1.007 308 T CB 0.507 69.356 68.868 -0.031 0.000 1.219 308 T HN 0.104 nan 8.240 nan 0.000 0.506 309 L N 2.174 123.392 121.223 -0.008 0.000 2.426 309 L HA 0.274 4.613 4.340 -0.002 0.000 0.271 309 L C 1.997 178.859 176.870 -0.012 0.000 1.169 309 L CA -0.821 54.018 54.840 -0.002 0.000 0.836 309 L CB 0.555 42.629 42.059 0.024 0.000 1.112 309 L HN 0.817 nan 8.230 nan 0.000 0.465 310 M N 2.706 122.290 119.600 -0.027 0.000 2.086 310 M HA -0.074 4.404 4.480 -0.002 0.000 0.261 310 M C 1.804 178.085 176.300 -0.031 0.000 1.067 310 M CA 2.312 57.585 55.300 -0.044 0.000 1.116 310 M CB -0.634 31.930 32.600 -0.059 0.000 1.348 310 M HN 0.691 nan 8.290 nan 0.000 0.407 311 G N -0.777 108.009 108.800 -0.023 0.000 2.471 311 G HA2 0.293 4.252 3.960 -0.002 0.000 0.219 311 G HA3 0.293 4.252 3.960 -0.002 0.000 0.219 311 G C 1.028 175.959 174.900 0.051 0.000 1.125 311 G CA 0.672 45.765 45.100 -0.013 0.000 0.775 311 G HN 1.004 nan 8.290 nan 0.000 0.548 312 G N -0.051 108.785 108.800 0.061 0.000 2.569 312 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.259 312 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.259 312 G C -0.173 174.818 174.900 0.150 0.000 1.263 312 G CA 0.013 45.159 45.100 0.077 0.000 0.928 312 G HN 0.550 nan 8.290 nan 0.000 0.572 313 E N 0.090 120.354 120.200 0.108 0.000 2.366 313 E HA 0.535 4.884 4.350 -0.002 0.000 0.266 313 E C -0.087 176.629 176.600 0.193 0.000 1.051 313 E CA 0.344 56.794 56.400 0.083 0.000 0.884 313 E CB 0.690 30.394 29.700 0.006 0.000 1.006 313 E HN 0.637 nan 8.360 nan 0.000 0.417 314 F N -1.358 118.623 119.950 0.051 0.000 2.613 314 F HA 0.673 5.199 4.527 -0.002 0.000 0.314 314 F C 0.212 176.067 175.800 0.091 0.000 1.075 314 F CA -1.277 56.766 58.000 0.072 0.000 0.945 314 F CB 0.481 39.539 39.000 0.095 0.000 1.310 314 F HN 0.414 nan 8.300 nan 0.000 0.467 315 G N 0.086 109.009 108.800 0.205 0.000 2.634 315 G HA2 0.347 4.306 3.960 -0.002 0.000 0.255 315 G HA3 0.347 4.306 3.960 -0.002 0.000 0.255 315 G C -0.505 174.493 174.900 0.163 0.000 1.205 315 G CA -0.144 45.019 45.100 0.105 0.000 0.884 315 G HN 0.937 nan 8.290 nan 0.000 0.549 316 D N -1.338 119.106 120.400 0.074 0.000 2.463 316 D HA -0.018 4.621 4.640 -0.002 0.000 0.224 316 D C 1.525 177.852 176.300 0.046 0.000 1.174 316 D CA 0.015 54.057 54.000 0.070 0.000 0.829 316 D CB 0.159 40.940 40.800 -0.032 0.000 0.993 316 D HN 0.506 nan 8.370 nan 0.000 0.497 317 E N 0.789 121.041 120.200 0.086 0.000 2.204 317 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 317 E C 0.201 176.806 176.600 0.009 0.000 0.990 317 E CA 0.966 57.391 56.400 0.042 0.000 0.821 317 E CB -0.238 29.497 29.700 0.059 0.000 0.750 317 E HN 0.227 nan 8.360 nan 0.000 0.477 318 D N 0.921 121.336 120.400 0.024 0.000 2.369 318 D HA 0.043 4.681 4.640 -0.002 0.000 0.211 318 D C 0.003 176.160 176.300 -0.237 0.000 1.077 318 D CA 0.009 53.976 54.000 -0.056 0.000 0.842 318 D CB 0.280 41.075 40.800 -0.008 0.000 0.947 318 D HN 0.358 nan 8.370 nan 0.000 0.509 319 E N 1.409 121.411 120.200 -0.331 0.000 2.338 319 E HA 0.138 4.487 4.350 -0.002 0.000 0.272 319 E C -0.317 176.028 176.600 -0.424 0.000 1.029 319 E CA -0.335 55.630 56.400 -0.725 0.000 0.872 319 E CB 0.604 29.941 29.700 -0.606 0.000 1.015 319 E HN -0.244 nan 8.360 nan 0.000 0.417 320 R N 4.762 124.995 120.500 -0.445 0.000 2.473 320 R HA 0.316 4.655 4.340 -0.002 0.000 0.303 320 R C -0.557 175.601 176.300 -0.238 0.000 1.002 320 R CA -0.659 55.284 56.100 -0.261 0.000 0.884 320 R CB 0.698 30.872 30.300 -0.209 0.000 1.173 320 R HN 0.621 nan 8.270 nan 0.000 0.464 321 L N 3.600 124.723 121.223 -0.167 0.000 2.467 321 L HA 0.322 4.661 4.340 -0.002 0.000 0.270 321 L C 0.635 177.450 176.870 -0.091 0.000 1.205 321 L CA -0.005 54.761 54.840 -0.124 0.000 0.828 321 L CB 0.384 42.398 42.059 -0.074 0.000 1.101 321 L HN 0.389 nan 8.230 nan 0.000 0.479 322 I N 1.110 121.634 120.570 -0.077 0.000 2.359 322 I HA 0.222 4.391 4.170 -0.002 0.000 0.294 322 I C -0.090 176.033 176.117 0.011 0.000 0.987 322 I CA -0.173 61.098 61.300 -0.049 0.000 1.225 322 I CB 1.747 39.697 38.000 -0.084 0.000 1.366 322 I HN 0.524 nan 8.210 nan 0.000 0.466 323 T N 6.043 120.642 114.554 0.075 0.000 2.758 323 T HA 0.415 4.764 4.350 -0.002 0.000 0.285 323 T C -0.067 174.702 174.700 0.115 0.000 0.981 323 T CA -0.683 61.475 62.100 0.096 0.000 0.965 323 T CB 0.704 69.647 68.868 0.125 0.000 0.927 323 T HN 0.418 nan 8.240 nan 0.000 0.448 324 R N 2.795 123.348 120.500 0.089 0.000 2.234 324 R HA 0.546 4.884 4.340 -0.002 0.000 0.324 324 R C -0.544 175.841 176.300 0.142 0.000 1.054 324 R CA -0.345 55.822 56.100 0.112 0.000 0.912 324 R CB 0.504 30.846 30.300 0.069 0.000 1.030 324 R HN 0.489 nan 8.270 nan 0.000 0.455 325 L N 1.686 123.024 121.223 0.191 0.000 2.342 325 L HA 0.444 4.783 4.340 -0.002 0.000 0.271 325 L C -0.052 176.958 176.870 0.233 0.000 1.008 325 L CA -0.785 54.168 54.840 0.187 0.000 0.818 325 L CB 2.077 44.246 42.059 0.184 0.000 1.296 325 L HN 0.557 nan 8.230 nan 0.000 0.427 326 E N 1.980 122.281 120.200 0.168 0.000 2.216 326 E HA 0.172 4.521 4.350 -0.002 0.000 0.279 326 E C -0.701 175.881 176.600 -0.031 0.000 0.997 326 E CA -0.630 55.779 56.400 0.014 0.000 0.817 326 E CB 1.290 30.997 29.700 0.013 0.000 1.096 326 E HN 0.484 nan 8.360 nan 0.000 0.393 327 N N 0.000 118.636 118.700 -0.106 0.000 1.763 327 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 327 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 327 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667