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 2ji1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.344 177.300 0.073 0.000 1.155 2 P CA 0.000 63.145 63.100 0.074 0.000 0.800 2 P CB 0.000 31.657 31.700 -0.072 0.000 0.726 3 E N 0.248 120.517 120.200 0.115 0.000 2.343 3 E HA 0.454 4.803 4.350 -0.001 0.000 0.270 3 E C -0.674 175.971 176.600 0.076 0.000 0.895 3 E CA -1.180 55.263 56.400 0.071 0.000 0.767 3 E CB 2.557 32.291 29.700 0.057 0.000 1.248 3 E HN 0.342 nan 8.360 nan 0.000 0.440 4 R N 2.018 122.546 120.500 0.045 0.000 2.619 4 R HA -0.062 4.277 4.340 -0.001 0.000 0.268 4 R C 0.364 176.691 176.300 0.046 0.000 0.990 4 R CA 0.926 57.049 56.100 0.039 0.000 1.092 4 R CB -0.015 30.297 30.300 0.020 0.000 0.935 4 R HN 0.773 nan 8.270 nan 0.000 0.415 5 L N -0.125 121.128 121.223 0.050 0.000 4.110 5 L HA -0.302 4.037 4.340 -0.001 0.000 0.404 5 L C 0.003 176.926 176.870 0.089 0.000 0.763 5 L CA 0.867 55.741 54.840 0.056 0.000 2.413 5 L CB -1.265 40.816 42.059 0.036 0.000 1.244 5 L HN 0.762 nan 8.230 nan 0.000 0.614 6 Q N 0.882 120.746 119.800 0.106 0.000 2.392 6 Q HA 0.422 4.762 4.340 -0.001 0.000 0.262 6 Q C -0.175 175.891 176.000 0.110 0.000 1.003 6 Q CA -0.013 55.847 55.803 0.095 0.000 0.888 6 Q CB 2.021 30.847 28.738 0.147 0.000 1.260 6 Q HN 0.074 nan 8.270 nan 0.000 0.435 7 V N 3.373 123.283 119.914 -0.007 0.000 2.417 7 V HA 0.346 4.465 4.120 -0.001 0.000 0.291 7 V C -1.141 174.867 176.094 -0.144 0.000 1.024 7 V CA -0.612 61.673 62.300 -0.024 0.000 0.861 7 V CB 0.632 32.370 31.823 -0.142 0.000 0.985 7 V HN 0.594 nan 8.190 nan 0.000 0.436 8 Y N 3.184 123.471 120.300 -0.021 0.000 2.485 8 Y HA 0.645 5.195 4.550 -0.001 0.000 0.345 8 Y C 0.099 175.990 175.900 -0.016 0.000 0.998 8 Y CA -0.817 57.279 58.100 -0.006 0.000 1.059 8 Y CB 2.049 40.507 38.460 -0.004 0.000 1.234 8 Y HN 0.490 nan 8.280 nan 0.000 0.461 9 K N 1.766 122.256 120.400 0.150 0.000 2.371 9 K HA 0.587 4.906 4.320 -0.001 0.000 0.251 9 K C -1.569 175.090 176.600 0.098 0.000 0.934 9 K CA -0.684 55.661 56.287 0.097 0.000 0.798 9 K CB 1.713 34.264 32.500 0.086 0.000 1.204 9 K HN 0.833 nan 8.250 nan 0.000 0.427 10 C N 4.639 123.983 119.300 0.073 0.000 2.281 10 C HA 0.267 4.726 4.460 -0.001 0.000 0.336 10 C C 1.031 176.055 174.990 0.056 0.000 1.217 10 C CA -0.230 58.823 59.018 0.059 0.000 1.730 10 C CB -0.655 27.110 27.740 0.041 0.000 2.338 10 C HN 1.009 nan 8.230 nan 0.000 0.521 11 E N 2.800 123.033 120.200 0.054 0.000 2.478 11 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 11 E C 1.558 178.181 176.600 0.039 0.000 1.046 11 E CA 0.715 57.144 56.400 0.049 0.000 0.870 11 E CB 0.326 30.052 29.700 0.043 0.000 0.818 11 E HN 0.796 nan 8.360 nan 0.000 0.527 12 V N 0.514 120.449 119.914 0.035 0.000 2.326 12 V HA -0.172 3.948 4.120 -0.001 0.000 0.238 12 V C 2.424 178.536 176.094 0.029 0.000 1.038 12 V CA 1.592 63.909 62.300 0.028 0.000 1.032 12 V CB -0.120 31.716 31.823 0.023 0.000 0.675 12 V HN 0.572 nan 8.190 nan 0.000 0.467 13 C N -0.019 119.299 119.300 0.029 0.000 2.673 13 C HA 0.611 5.070 4.460 -0.001 0.000 0.264 13 C C 1.957 176.969 174.990 0.037 0.000 1.304 13 C CA 0.004 59.039 59.018 0.029 0.000 1.727 13 C CB -0.305 27.448 27.740 0.022 0.000 1.932 13 C HN 0.986 nan 8.230 nan 0.000 0.563 14 G N 1.240 110.067 108.800 0.045 0.000 2.175 14 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 14 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 14 G C -0.310 174.621 174.900 0.051 0.000 0.982 14 G CA 0.132 45.266 45.100 0.056 0.000 0.641 14 G HN 0.560 nan 8.290 nan 0.000 0.527 15 N N 0.464 119.186 118.700 0.037 0.000 2.412 15 N HA 0.421 5.161 4.740 -0.001 0.000 0.254 15 N C 0.246 175.773 175.510 0.028 0.000 1.232 15 N CA 0.675 53.739 53.050 0.024 0.000 0.880 15 N CB 0.452 38.947 38.487 0.014 0.000 1.076 15 N HN 0.465 nan 8.380 nan 0.000 0.458 16 I N 1.506 122.082 120.570 0.009 0.000 2.534 16 I HA 0.336 4.505 4.170 -0.001 0.000 0.288 16 I C -0.271 175.822 176.117 -0.039 0.000 1.077 16 I CA -1.006 60.289 61.300 -0.009 0.000 1.051 16 I CB 1.852 39.832 38.000 -0.034 0.000 1.234 16 I HN 0.159 nan 8.210 nan 0.000 0.425 17 V N 2.492 122.398 119.914 -0.012 0.000 3.130 17 V HA 0.730 4.850 4.120 -0.001 0.000 0.310 17 V C -0.927 175.167 176.094 0.001 0.000 1.158 17 V CA -0.675 61.609 62.300 -0.027 0.000 1.029 17 V CB 2.070 33.888 31.823 -0.008 0.000 1.057 17 V HN 0.866 nan 8.190 nan 0.000 0.436 18 E N 1.418 121.602 120.200 -0.027 0.000 2.199 18 E HA 0.698 5.048 4.350 -0.001 0.000 0.269 18 E C -1.255 175.363 176.600 0.030 0.000 0.899 18 E CA -0.999 55.403 56.400 0.002 0.000 0.772 18 E CB 2.223 31.884 29.700 -0.066 0.000 1.155 18 E HN 0.560 nan 8.360 nan 0.000 0.408 19 V N 5.010 124.971 119.914 0.078 0.000 2.470 19 V HA 0.008 4.127 4.120 -0.001 0.000 0.276 19 V C 0.964 177.075 176.094 0.029 0.000 1.040 19 V CA 0.042 62.375 62.300 0.055 0.000 1.008 19 V CB 0.435 32.316 31.823 0.097 0.000 0.990 19 V HN 0.803 nan 8.190 nan 0.000 0.477 20 L N 3.265 124.493 121.223 0.009 0.000 2.316 20 L HA 0.292 4.632 4.340 -0.001 0.000 0.207 20 L C 0.790 177.663 176.870 0.005 0.000 1.070 20 L CA 0.546 55.389 54.840 0.005 0.000 0.820 20 L CB 0.131 42.189 42.059 -0.001 0.000 0.992 20 L HN 0.698 nan 8.230 nan 0.000 0.466 21 N N -0.545 118.155 118.700 0.001 0.000 2.371 21 N HA 0.426 5.165 4.740 -0.001 0.000 0.291 21 N C -0.170 175.338 175.510 -0.003 0.000 1.053 21 N CA -0.255 52.795 53.050 -0.001 0.000 0.870 21 N CB 1.792 40.276 38.487 -0.006 0.000 1.503 21 N HN 0.048 nan 8.380 nan 0.000 0.485 22 G N 0.615 109.417 108.800 0.002 0.000 2.588 22 G HA2 0.622 4.582 3.960 -0.001 0.000 0.278 22 G HA3 0.622 4.582 3.960 -0.001 0.000 0.278 22 G C -0.094 174.800 174.900 -0.010 0.000 1.307 22 G CA 0.089 45.190 45.100 0.001 0.000 1.016 22 G HN 0.760 nan 8.290 nan 0.000 0.503 23 G N -2.077 106.715 108.800 -0.013 0.000 2.356 23 G HA2 0.401 4.360 3.960 -0.001 0.000 0.294 23 G HA3 0.401 4.360 3.960 -0.001 0.000 0.294 23 G C 0.499 175.389 174.900 -0.017 0.000 1.423 23 G CA -0.082 45.007 45.100 -0.017 0.000 0.806 23 G HN 1.144 nan 8.290 nan 0.000 0.527 24 I N -1.303 119.257 120.570 -0.017 0.000 3.226 24 I HA 0.372 4.542 4.170 -0.001 0.000 0.277 24 I C 1.053 177.157 176.117 -0.021 0.000 1.243 24 I CA 0.484 61.776 61.300 -0.014 0.000 1.459 24 I CB -0.072 37.922 38.000 -0.009 0.000 1.093 24 I HN 0.506 nan 8.210 nan 0.000 0.453 25 G N 1.929 110.710 108.800 -0.032 0.000 2.476 25 G HA2 0.291 4.250 3.960 -0.001 0.000 0.269 25 G HA3 0.291 4.250 3.960 -0.001 0.000 0.269 25 G C -0.520 174.341 174.900 -0.063 0.000 1.195 25 G CA -0.341 44.734 45.100 -0.041 0.000 0.843 25 G HN 0.166 nan 8.290 nan 0.000 0.545 26 E N 0.520 120.683 120.200 -0.061 0.000 2.266 26 E HA 0.222 4.572 4.350 -0.001 0.000 0.277 26 E C 0.143 176.668 176.600 -0.126 0.000 1.018 26 E CA -0.397 55.950 56.400 -0.088 0.000 0.840 26 E CB 1.979 31.654 29.700 -0.041 0.000 1.082 26 E HN 0.282 nan 8.360 nan 0.000 0.395 27 L N 2.123 123.210 121.223 -0.225 0.000 2.360 27 L HA 0.222 4.561 4.340 -0.001 0.000 0.276 27 L C -0.070 176.728 176.870 -0.120 0.000 1.121 27 L CA -0.431 54.275 54.840 -0.223 0.000 0.845 27 L CB 0.463 42.273 42.059 -0.415 0.000 1.143 27 L HN 0.081 nan 8.230 nan 0.000 0.452 28 V N 2.527 122.397 119.914 -0.075 0.000 2.823 28 V HA 0.534 4.654 4.120 -0.001 0.000 0.312 28 V C -0.583 175.497 176.094 -0.024 0.000 1.072 28 V CA -0.593 61.686 62.300 -0.035 0.000 0.937 28 V CB 2.259 34.066 31.823 -0.027 0.000 1.013 28 V HN 0.914 nan 8.190 nan 0.000 0.430 29 C N 3.180 122.476 119.300 -0.006 0.000 2.985 29 C HA 0.535 4.995 4.460 -0.001 0.000 0.332 29 C C 0.581 175.576 174.990 0.007 0.000 1.164 29 C CA -0.445 58.573 59.018 -0.000 0.000 1.347 29 C CB 0.314 28.057 27.740 0.006 0.000 1.764 29 C HN 1.201 nan 8.230 nan 0.000 0.489 30 C N 4.794 124.098 119.300 0.005 0.000 4.167 30 C HA -0.174 4.286 4.460 -0.001 0.000 0.302 30 C C 0.788 175.783 174.990 0.008 0.000 1.384 30 C CA 1.641 60.664 59.018 0.008 0.000 2.041 30 C CB -3.015 24.732 27.740 0.013 0.000 1.303 30 C HN 1.232 nan 8.230 nan 0.000 0.718 31 N N -1.530 117.172 118.700 0.004 0.000 2.753 31 N HA -0.254 4.485 4.740 -0.001 0.000 0.251 31 N C -0.178 175.336 175.510 0.007 0.000 1.097 31 N CA 1.588 54.640 53.050 0.004 0.000 0.786 31 N CB -0.586 37.904 38.487 0.005 0.000 1.137 31 N HN 1.037 nan 8.380 nan 0.000 0.566 32 Q N -1.320 118.485 119.800 0.010 0.000 2.462 32 Q HA 0.534 4.874 4.340 -0.001 0.000 0.285 32 Q C -1.918 174.093 176.000 0.018 0.000 1.035 32 Q CA -1.059 54.753 55.803 0.015 0.000 0.799 32 Q CB 1.370 30.119 28.738 0.019 0.000 1.452 32 Q HN -0.101 nan 8.270 nan 0.000 0.404 33 D N 1.911 122.325 120.400 0.024 0.000 2.488 33 D HA 0.109 4.748 4.640 -0.001 0.000 0.238 33 D C -0.160 176.177 176.300 0.062 0.000 1.138 33 D CA 0.723 54.743 54.000 0.034 0.000 0.873 33 D CB 0.501 41.328 40.800 0.045 0.000 1.183 33 D HN 0.407 nan 8.370 nan 0.000 0.458 34 M N 1.611 121.256 119.600 0.076 0.000 2.238 34 M HA 0.043 4.522 4.480 -0.001 0.000 0.347 34 M C 0.735 177.180 176.300 0.242 0.000 1.173 34 M CA 0.039 55.423 55.300 0.140 0.000 1.147 34 M CB 0.673 33.353 32.600 0.134 0.000 1.547 34 M HN 0.129 nan 8.290 nan 0.000 0.455 35 K N 2.871 123.377 120.400 0.177 0.000 2.276 35 K HA 0.231 4.550 4.320 -0.001 0.000 0.283 35 K C -1.018 175.601 176.600 0.031 0.000 1.044 35 K CA -0.639 55.716 56.287 0.114 0.000 0.944 35 K CB 0.689 33.227 32.500 0.063 0.000 1.012 35 K HN 0.505 nan 8.250 nan 0.000 0.472 36 L N 5.724 126.879 121.223 -0.112 0.000 2.361 36 L HA 0.163 4.503 4.340 -0.001 0.000 0.278 36 L C -0.472 176.259 176.870 -0.231 0.000 1.113 36 L CA 0.299 54.851 54.840 -0.479 0.000 0.849 36 L CB 0.649 42.473 42.059 -0.392 0.000 1.155 36 L HN 0.675 nan 8.230 nan 0.000 0.452 37 M N 4.412 123.893 119.600 -0.200 0.000 3.213 37 M HA 0.215 4.694 4.480 -0.001 0.000 0.275 37 M C 0.250 176.578 176.300 0.048 0.000 1.424 37 M CA 0.169 55.462 55.300 -0.012 0.000 1.561 37 M CB -0.993 31.655 32.600 0.081 0.000 1.109 37 M HN 0.559 nan 8.290 nan 0.000 0.552 38 S N 1.813 117.480 115.700 -0.055 0.000 2.533 38 S HA 0.137 4.607 4.470 -0.001 0.000 0.282 38 S C 0.391 174.890 174.600 -0.168 0.000 1.304 38 S CA -0.367 57.777 58.200 -0.093 0.000 1.063 38 S CB 0.389 63.519 63.200 -0.117 0.000 0.881 38 S HN 0.470 nan 8.310 nan 0.000 0.493 39 E N 2.700 122.756 120.200 -0.240 0.000 2.392 39 E HA 0.139 4.489 4.350 -0.001 0.000 0.264 39 E C 0.305 176.606 176.600 -0.498 0.000 1.024 39 E CA -0.191 55.959 56.400 -0.418 0.000 0.903 39 E CB 0.107 29.549 29.700 -0.430 0.000 0.963 39 E HN 0.484 nan 8.360 nan 0.000 0.432 40 N N 0.952 119.119 118.700 -0.889 0.000 2.735 40 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 40 N C 0.221 175.296 175.510 -0.725 0.000 1.083 40 N CA 1.460 53.865 53.050 -1.075 0.000 0.703 40 N CB -1.937 36.316 38.487 -0.390 0.000 1.005 40 N HN 0.703 nan 8.380 nan 0.000 0.550 41 T N -5.402 108.751 114.554 -0.667 0.000 2.971 41 T HA 0.254 4.603 4.350 -0.001 0.000 0.252 41 T C 0.764 175.318 174.700 -0.244 0.000 1.022 41 T CA 0.022 61.918 62.100 -0.340 0.000 0.980 41 T CB 0.520 69.249 68.868 -0.232 0.000 1.044 41 T HN -0.004 nan 8.240 nan 0.000 0.501 42 V N 3.080 122.812 119.914 -0.304 0.000 2.775 42 V HA 0.273 4.393 4.120 -0.001 0.000 0.299 42 V C 0.304 176.480 176.094 0.136 0.000 1.062 42 V CA -0.551 61.731 62.300 -0.031 0.000 1.063 42 V CB 1.062 32.929 31.823 0.075 0.000 0.994 42 V HN 0.448 nan 8.190 nan 0.000 0.483 43 D N 3.463 123.927 120.400 0.107 0.000 2.470 43 D HA 0.495 5.134 4.640 -0.001 0.000 0.226 43 D C -0.032 176.320 176.300 0.087 0.000 1.196 43 D CA 0.315 54.377 54.000 0.103 0.000 0.979 43 D CB 0.087 40.920 40.800 0.056 0.000 1.059 43 D HN 0.787 nan 8.370 nan 0.000 0.515 44 A N 2.108 124.978 122.820 0.084 0.000 2.564 44 A HA 0.795 5.115 4.320 -0.001 0.000 0.288 44 A C -0.623 176.859 177.584 -0.171 0.000 1.164 44 A CA -0.552 51.378 52.037 -0.178 0.000 0.712 44 A CB 1.069 19.720 19.000 -0.582 0.000 1.303 44 A HN 0.528 nan 8.150 nan 0.000 0.418 45 A N 0.577 123.294 122.820 -0.171 0.000 2.505 45 A HA 0.419 4.738 4.320 -0.001 0.000 0.271 45 A C 1.171 178.671 177.584 -0.140 0.000 1.112 45 A CA 0.341 52.320 52.037 -0.097 0.000 0.781 45 A CB -0.350 18.601 19.000 -0.081 0.000 1.059 45 A HN 0.869 nan 8.150 nan 0.000 0.508 46 K N 1.490 121.802 120.400 -0.148 0.000 2.103 46 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 46 K C 2.025 178.528 176.600 -0.161 0.000 1.048 46 K CA 1.692 57.869 56.287 -0.183 0.000 0.930 46 K CB -0.375 32.112 32.500 -0.021 0.000 0.716 46 K HN 1.002 nan 8.250 nan 0.000 0.444 47 E N 0.867 121.000 120.200 -0.111 0.000 2.338 47 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 47 E C 1.229 177.743 176.600 -0.143 0.000 1.007 47 E CA 1.336 57.676 56.400 -0.100 0.000 0.849 47 E CB -0.107 29.550 29.700 -0.073 0.000 0.774 47 E HN 0.411 nan 8.360 nan 0.000 0.506 48 K N -0.835 119.440 120.400 -0.208 0.000 2.360 48 K HA 0.138 4.458 4.320 -0.001 0.000 0.196 48 K C 0.951 177.245 176.600 -0.510 0.000 1.049 48 K CA 0.278 56.380 56.287 -0.309 0.000 1.049 48 K CB 0.334 32.611 32.500 -0.371 0.000 0.881 48 K HN 0.196 nan 8.250 nan 0.000 0.542 49 H N -0.954 117.855 119.070 -0.435 0.000 2.800 49 H HA 0.149 4.704 4.556 -0.001 0.000 0.257 49 H C -0.019 175.025 175.328 -0.473 0.000 0.967 49 H CA -0.216 55.411 56.048 -0.701 0.000 1.192 49 H CB 0.810 29.583 29.762 -1.649 0.000 1.441 49 H HN -0.211 nan 8.280 nan 0.000 0.461 50 V N 4.335 124.126 119.914 -0.205 0.000 2.521 50 V HA 0.099 4.219 4.120 -0.001 0.000 0.286 50 V C -2.070 174.032 176.094 0.012 0.000 1.034 50 V CA -1.512 60.810 62.300 0.037 0.000 1.045 50 V CB 0.852 32.721 31.823 0.076 0.000 0.974 50 V HN 0.108 nan 8.190 nan 0.000 0.480 51 P HA 0.167 nan 4.420 nan 0.000 0.271 51 P C -0.765 176.554 177.300 0.032 0.000 1.218 51 P CA -0.048 63.075 63.100 0.038 0.000 0.780 51 P CB 0.608 32.345 31.700 0.061 0.000 0.901 52 V N 5.078 125.010 119.914 0.031 0.000 2.357 52 V HA 0.314 4.434 4.120 -0.001 0.000 0.284 52 V C 0.291 176.419 176.094 0.056 0.000 1.018 52 V CA -0.433 61.887 62.300 0.033 0.000 0.841 52 V CB 0.983 32.820 31.823 0.023 0.000 0.991 52 V HN 0.394 nan 8.190 nan 0.000 0.437 53 I N 4.716 125.320 120.570 0.056 0.000 2.342 53 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 53 I C 0.280 176.476 176.117 0.131 0.000 1.010 53 I CA -0.013 61.340 61.300 0.088 0.000 1.308 53 I CB 1.128 39.141 38.000 0.022 0.000 1.400 53 I HN 0.710 nan 8.210 nan 0.000 0.488 54 E N 7.192 127.501 120.200 0.181 0.000 2.191 54 E HA 0.250 4.599 4.350 -0.001 0.000 0.263 54 E C -0.859 175.863 176.600 0.203 0.000 0.881 54 E CA -0.980 55.514 56.400 0.157 0.000 0.757 54 E CB 1.276 31.034 29.700 0.096 0.000 1.147 54 E HN 0.233 nan 8.360 nan 0.000 0.414 55 K N 5.268 125.762 120.400 0.156 0.000 2.379 55 K HA 0.234 4.553 4.320 -0.001 0.000 0.284 55 K C -0.131 176.427 176.600 -0.069 0.000 1.044 55 K CA -0.084 56.196 56.287 -0.011 0.000 0.974 55 K CB 0.026 32.520 32.500 -0.009 0.000 0.962 55 K HN 0.654 nan 8.250 nan 0.000 0.474 56 I N -1.148 119.330 120.570 -0.153 0.000 3.108 56 I HA 0.380 4.549 4.170 -0.001 0.000 0.312 56 I C -0.256 175.789 176.117 -0.120 0.000 1.095 56 I CA -1.252 59.995 61.300 -0.088 0.000 1.000 56 I CB 1.673 39.650 38.000 -0.038 0.000 1.229 56 I HN 0.287 nan 8.210 nan 0.000 0.454 57 D N 2.201 122.559 120.400 -0.070 0.000 2.389 57 D HA 0.392 5.032 4.640 -0.001 0.000 0.263 57 D C 1.024 177.290 176.300 -0.057 0.000 1.255 57 D CA 1.797 55.761 54.000 -0.061 0.000 0.914 57 D CB 0.254 41.033 40.800 -0.034 0.000 1.116 57 D HN 1.002 nan 8.370 nan 0.000 0.502 58 G N 1.983 110.740 108.800 -0.071 0.000 2.194 58 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.236 58 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.236 58 G C 0.680 175.554 174.900 -0.044 0.000 0.987 58 G CA -0.064 45.012 45.100 -0.040 0.000 0.635 58 G HN 1.235 nan 8.290 nan 0.000 0.520 59 G N -1.414 107.304 108.800 -0.138 0.000 2.552 59 G HA2 0.586 4.545 3.960 -0.001 0.000 0.137 59 G HA3 0.586 4.545 3.960 -0.001 0.000 0.137 59 G C -1.532 173.122 174.900 -0.410 0.000 1.135 59 G CA 0.041 45.053 45.100 -0.145 0.000 1.047 59 G HN 0.816 nan 8.290 nan 0.000 0.501 60 Y N 0.131 120.519 120.300 0.147 0.000 2.534 60 Y HA 0.702 5.251 4.550 -0.001 0.000 0.345 60 Y C 0.008 176.010 175.900 0.170 0.000 1.031 60 Y CA -0.799 57.387 58.100 0.144 0.000 1.022 60 Y CB 2.675 41.224 38.460 0.149 0.000 1.292 60 Y HN 0.527 nan 8.280 nan 0.000 0.459 61 K N 2.047 122.613 120.400 0.275 0.000 2.244 61 K HA 0.792 5.112 4.320 -0.001 0.000 0.260 61 K C -1.914 174.807 176.600 0.201 0.000 0.951 61 K CA -0.577 55.815 56.287 0.175 0.000 0.826 61 K CB 1.327 33.881 32.500 0.090 0.000 1.108 61 K HN 0.538 nan 8.250 nan 0.000 0.433 62 V N 4.886 124.916 119.914 0.195 0.000 2.495 62 V HA 0.402 4.521 4.120 -0.001 0.000 0.298 62 V C -0.806 175.353 176.094 0.108 0.000 1.031 62 V CA -0.790 61.617 62.300 0.180 0.000 0.871 62 V CB 1.556 33.545 31.823 0.276 0.000 0.988 62 V HN 0.865 nan 8.190 nan 0.000 0.432 63 K N 3.068 123.511 120.400 0.072 0.000 2.375 63 K HA 0.872 5.191 4.320 -0.001 0.000 0.249 63 K C -1.754 174.853 176.600 0.012 0.000 0.942 63 K CA -0.862 55.446 56.287 0.035 0.000 0.806 63 K CB 2.565 35.078 32.500 0.022 0.000 1.227 63 K HN 0.279 nan 8.250 nan 0.000 0.430 64 V N 2.392 122.297 119.914 -0.015 0.000 2.325 64 V HA 0.469 4.589 4.120 -0.001 0.000 0.280 64 V C 0.107 176.154 176.094 -0.077 0.000 1.016 64 V CA -0.216 62.045 62.300 -0.064 0.000 0.818 64 V CB 0.679 32.437 31.823 -0.109 0.000 1.019 64 V HN 1.066 nan 8.190 nan 0.000 0.434 65 G N 2.749 111.495 108.800 -0.091 0.000 3.356 65 G HA2 0.570 4.530 3.960 -0.001 0.000 0.178 65 G HA3 0.570 4.530 3.960 -0.001 0.000 0.178 65 G C 1.095 175.963 174.900 -0.054 0.000 1.130 65 G CA 0.351 45.401 45.100 -0.082 0.000 0.800 65 G HN 0.655 nan 8.290 nan 0.000 0.669 66 A N -1.207 121.581 122.820 -0.052 0.000 1.972 66 A HA 0.322 4.642 4.320 -0.001 0.000 0.219 66 A C 0.798 178.356 177.584 -0.042 0.000 1.169 66 A CA 1.296 53.312 52.037 -0.035 0.000 0.635 66 A CB -0.448 18.533 19.000 -0.032 0.000 0.810 66 A HN 0.551 nan 8.150 nan 0.000 0.446 67 V N -0.086 119.790 119.914 -0.063 0.000 2.448 67 V HA 0.569 4.689 4.120 -0.001 0.000 0.295 67 V C 0.493 176.539 176.094 -0.080 0.000 1.025 67 V CA -0.846 61.413 62.300 -0.068 0.000 0.859 67 V CB 1.065 32.840 31.823 -0.080 0.000 0.988 67 V HN 0.504 nan 8.190 nan 0.000 0.431 68 A N 4.151 126.933 122.820 -0.063 0.000 2.561 68 A HA 0.093 4.412 4.320 -0.001 0.000 0.251 68 A C 0.338 177.872 177.584 -0.085 0.000 1.062 68 A CA 0.313 52.316 52.037 -0.056 0.000 0.761 68 A CB -0.402 18.573 19.000 -0.042 0.000 0.986 68 A HN 0.941 nan 8.150 nan 0.000 0.510 69 H N 3.330 122.284 119.070 -0.193 0.000 2.629 69 H HA 0.298 4.853 4.556 -0.001 0.000 0.357 69 H C -2.376 172.821 175.328 -0.218 0.000 1.121 69 H CA -1.526 54.355 56.048 -0.277 0.000 1.406 69 H CB 0.767 30.297 29.762 -0.387 0.000 1.456 69 H HN 0.364 nan 8.280 nan 0.000 0.579 70 P HA 0.016 nan 4.420 nan 0.000 0.268 70 P C -0.120 177.175 177.300 -0.008 0.000 1.208 70 P CA 0.122 63.059 63.100 -0.272 0.000 0.777 70 P CB 0.509 31.970 31.700 -0.398 0.000 0.875 71 M N 1.116 120.733 119.600 0.029 0.000 3.287 71 M HA 0.227 4.707 4.480 -0.001 0.000 0.336 71 M C -0.403 175.932 176.300 0.058 0.000 1.573 71 M CA -0.201 55.162 55.300 0.105 0.000 0.609 71 M CB 0.349 32.993 32.600 0.073 0.000 1.421 71 M HN 0.262 nan 8.290 nan 0.000 0.476 72 E N 0.634 120.889 120.200 0.093 0.000 2.250 72 E HA 0.283 4.632 4.350 -0.001 0.000 0.265 72 E C 0.811 177.458 176.600 0.078 0.000 1.033 72 E CA -0.412 56.029 56.400 0.069 0.000 0.888 72 E CB 1.399 31.158 29.700 0.098 0.000 1.151 72 E HN 0.206 nan 8.360 nan 0.000 0.412 73 E N 1.093 121.306 120.200 0.022 0.000 2.097 73 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 73 E C 1.202 177.894 176.600 0.154 0.000 1.000 73 E CA 1.416 57.819 56.400 0.005 0.000 0.804 73 E CB 0.075 29.779 29.700 0.006 0.000 0.740 73 E HN 0.343 nan 8.360 nan 0.000 0.454 74 K N -0.562 119.949 120.400 0.184 0.000 2.393 74 K HA 0.033 4.353 4.320 -0.001 0.000 0.193 74 K C 0.478 177.265 176.600 0.313 0.000 1.026 74 K CA 0.139 56.553 56.287 0.212 0.000 1.064 74 K CB 0.367 32.943 32.500 0.127 0.000 0.833 74 K HN 0.181 nan 8.250 nan 0.000 0.521 75 H N -0.195 119.029 119.070 0.257 0.000 3.277 75 H HA 0.125 4.681 4.556 -0.001 0.000 0.329 75 H C -1.888 173.679 175.328 0.398 0.000 1.034 75 H CA -0.888 55.309 56.048 0.248 0.000 1.530 75 H CB 0.804 30.662 29.762 0.159 0.000 1.837 75 H HN -0.024 nan 8.280 nan 0.000 0.493 76 Y N 2.848 123.237 120.300 0.147 0.000 2.656 76 Y HA 0.415 4.964 4.550 -0.001 0.000 0.334 76 Y C -1.903 173.969 175.900 -0.048 0.000 1.179 76 Y CA -1.655 56.466 58.100 0.036 0.000 1.050 76 Y CB 0.640 39.133 38.460 0.055 0.000 1.308 76 Y HN 0.209 nan 8.280 nan 0.000 0.456 77 I N 3.416 123.917 120.570 -0.116 0.000 2.379 77 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 77 I C 0.908 176.961 176.117 -0.108 0.000 1.063 77 I CA 0.182 61.322 61.300 -0.267 0.000 1.351 77 I CB 0.950 38.816 38.000 -0.223 0.000 1.410 77 I HN 0.888 nan 8.210 nan 0.000 0.505 78 Q N 5.105 124.738 119.800 -0.277 0.000 2.172 78 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 78 Q C -0.483 175.770 176.000 0.421 0.000 0.964 78 Q CA 1.340 57.175 55.803 0.054 0.000 0.855 78 Q CB 0.240 29.000 28.738 0.035 0.000 0.918 78 Q HN 0.796 nan 8.270 nan 0.000 0.444 79 W N -1.553 119.852 121.300 0.176 0.000 3.057 79 W HA 0.614 5.274 4.660 -0.000 0.000 0.328 79 W C -2.040 174.524 176.519 0.075 0.000 1.232 79 W CA -0.959 56.428 57.345 0.070 0.000 1.187 79 W CB 0.423 29.785 29.460 -0.163 0.000 1.417 79 W HN -0.303 nan 8.180 nan 0.000 0.569 80 I N 2.073 122.857 120.570 0.358 0.000 2.498 80 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 80 I C -0.602 175.763 176.117 0.413 0.000 1.032 80 I CA -0.936 60.565 61.300 0.335 0.000 1.073 80 I CB 2.094 40.279 38.000 0.307 0.000 1.251 80 I HN 0.624 nan 8.210 nan 0.000 0.426 81 E N 6.077 126.459 120.200 0.305 0.000 2.238 81 E HA 0.575 4.925 4.350 -0.001 0.000 0.267 81 E C -1.922 174.592 176.600 -0.143 0.000 0.887 81 E CA -0.835 55.625 56.400 0.101 0.000 0.769 81 E CB 2.603 32.404 29.700 0.169 0.000 1.187 81 E HN 0.407 nan 8.360 nan 0.000 0.416 82 L N 5.283 126.228 121.223 -0.463 0.000 2.356 82 L HA 0.466 4.805 4.340 -0.001 0.000 0.277 82 L C -1.693 174.949 176.870 -0.381 0.000 0.996 82 L CA -0.454 54.057 54.840 -0.547 0.000 0.822 82 L CB 1.345 42.776 42.059 -1.046 0.000 1.256 82 L HN 0.567 nan 8.230 nan 0.000 0.413 83 L N 5.337 126.396 121.223 -0.275 0.000 2.313 83 L HA 0.931 5.271 4.340 -0.001 0.000 0.283 83 L C -0.393 176.337 176.870 -0.234 0.000 1.013 83 L CA -0.646 54.063 54.840 -0.220 0.000 0.816 83 L CB 1.704 43.683 42.059 -0.133 0.000 1.236 83 L HN 0.775 nan 8.230 nan 0.000 0.419 84 A N 2.477 125.155 122.820 -0.237 0.000 2.480 84 A HA 0.585 4.905 4.320 -0.001 0.000 0.289 84 A C -0.499 176.994 177.584 -0.153 0.000 1.044 84 A CA -0.546 51.374 52.037 -0.195 0.000 0.761 84 A CB 0.914 19.783 19.000 -0.219 0.000 1.289 84 A HN 0.858 nan 8.150 nan 0.000 0.401 85 D N 1.334 121.673 120.400 -0.101 0.000 3.955 85 D HA -0.188 4.451 4.640 -0.001 0.000 0.142 85 D C -0.299 175.959 176.300 -0.069 0.000 0.877 85 D CA 1.567 55.524 54.000 -0.071 0.000 1.100 85 D CB -0.492 40.272 40.800 -0.062 0.000 0.533 85 D HN 0.603 nan 8.370 nan 0.000 0.546 86 D N 1.810 122.175 120.400 -0.059 0.000 2.525 86 D HA 0.197 4.837 4.640 -0.001 0.000 0.229 86 D C -0.210 176.060 176.300 -0.050 0.000 1.202 86 D CA 0.207 54.182 54.000 -0.042 0.000 0.828 86 D CB 0.175 40.964 40.800 -0.018 0.000 1.008 86 D HN 0.135 nan 8.370 nan 0.000 0.493 87 K N -0.177 120.154 120.400 -0.114 0.000 2.182 87 K HA 0.526 4.845 4.320 -0.001 0.000 0.262 87 K C -0.714 175.774 176.600 -0.187 0.000 0.957 87 K CA -0.490 55.692 56.287 -0.174 0.000 0.842 87 K CB 2.257 34.496 32.500 -0.434 0.000 1.099 87 K HN -0.105 nan 8.250 nan 0.000 0.438 88 C N 3.745 123.021 119.300 -0.040 0.000 2.801 88 C HA 0.325 4.785 4.460 -0.001 0.000 0.296 88 C C -1.185 173.925 174.990 0.201 0.000 1.054 88 C CA -1.097 57.919 59.018 -0.004 0.000 1.442 88 C CB -0.731 27.013 27.740 0.006 0.000 1.860 88 C HN 0.630 nan 8.230 nan 0.000 0.459 89 Y N 1.659 121.874 120.300 -0.143 0.000 2.341 89 Y HA 0.530 5.080 4.550 -0.001 0.000 0.340 89 Y C 0.878 176.722 175.900 -0.093 0.000 0.997 89 Y CA -0.535 57.508 58.100 -0.095 0.000 1.149 89 Y CB 1.197 39.593 38.460 -0.106 0.000 1.171 89 Y HN 0.446 nan 8.280 nan 0.000 0.494 90 T N 3.740 118.374 114.554 0.133 0.000 2.829 90 T HA 0.376 4.726 4.350 -0.001 0.000 0.280 90 T C -0.729 174.000 174.700 0.048 0.000 0.999 90 T CA -0.825 61.280 62.100 0.008 0.000 0.983 90 T CB 1.662 70.321 68.868 -0.348 0.000 0.968 90 T HN 0.402 nan 8.240 nan 0.000 0.446 91 Q N 2.597 122.463 119.800 0.109 0.000 2.363 91 Q HA 0.510 4.850 4.340 -0.001 0.000 0.265 91 Q C -1.680 174.352 176.000 0.053 0.000 1.032 91 Q CA -0.492 55.366 55.803 0.092 0.000 0.746 91 Q CB 0.196 28.994 28.738 0.099 0.000 1.237 91 Q HN 0.502 nan 8.270 nan 0.000 0.475 92 F N 3.496 123.580 119.950 0.223 0.000 2.399 92 F HA 0.398 4.924 4.527 -0.001 0.000 0.342 92 F C 0.156 176.089 175.800 0.221 0.000 1.106 92 F CA -0.134 58.028 58.000 0.270 0.000 1.196 92 F CB 0.572 39.691 39.000 0.199 0.000 1.163 92 F HN 0.437 nan 8.300 nan 0.000 0.547 93 L N 2.300 123.791 121.223 0.447 0.000 2.260 93 L HA 0.665 5.004 4.340 -0.001 0.000 0.265 93 L C -0.654 176.405 176.870 0.315 0.000 1.015 93 L CA -1.188 53.837 54.840 0.309 0.000 0.826 93 L CB 1.962 44.175 42.059 0.256 0.000 1.373 93 L HN 0.490 nan 8.230 nan 0.000 0.450 94 K N -0.117 120.388 120.400 0.175 0.000 2.508 94 K HA 0.458 4.778 4.320 -0.001 0.000 0.260 94 K C -2.718 173.807 176.600 -0.125 0.000 0.949 94 K CA -1.833 54.458 56.287 0.006 0.000 0.834 94 K CB 2.049 34.547 32.500 -0.004 0.000 1.365 94 K HN 0.154 nan 8.250 nan 0.000 0.437 95 P HA -0.044 nan 4.420 nan 0.000 0.266 95 P C 0.565 177.796 177.300 -0.114 0.000 1.195 95 P CA 1.128 64.053 63.100 -0.292 0.000 0.768 95 P CB 0.482 31.953 31.700 -0.382 0.000 0.838 96 G N 0.944 109.712 108.800 -0.053 0.000 2.241 96 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 96 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 96 G C 0.160 175.055 174.900 -0.009 0.000 0.998 96 G CA -0.264 44.820 45.100 -0.028 0.000 0.621 96 G HN 0.571 nan 8.290 nan 0.000 0.519 97 Q N 0.426 120.229 119.800 0.004 0.000 2.249 97 Q HA 0.687 5.027 4.340 -0.001 0.000 0.226 97 Q C 0.514 176.528 176.000 0.025 0.000 0.983 97 Q CA -0.139 55.675 55.803 0.019 0.000 0.930 97 Q CB 1.248 30.008 28.738 0.038 0.000 1.193 97 Q HN 0.734 nan 8.270 nan 0.000 0.508 98 A N 2.199 125.031 122.820 0.020 0.000 2.388 98 A HA 0.294 4.614 4.320 -0.001 0.000 0.257 98 A C -2.032 175.568 177.584 0.027 0.000 1.095 98 A CA -1.294 50.753 52.037 0.016 0.000 0.791 98 A CB -0.143 18.860 19.000 0.006 0.000 1.029 98 A HN 0.465 nan 8.150 nan 0.000 0.489 99 P HA 0.151 nan 4.420 nan 0.000 0.230 99 P C -0.824 176.486 177.300 0.016 0.000 1.791 99 P CA 0.328 63.441 63.100 0.021 0.000 1.020 99 P CB -0.592 31.114 31.700 0.011 0.000 1.977 100 E N 0.759 120.973 120.200 0.023 0.000 2.437 100 E HA 0.817 5.166 4.350 -0.001 0.000 0.280 100 E C -1.874 174.723 176.600 -0.005 0.000 1.044 100 E CA -1.407 55.004 56.400 0.019 0.000 0.826 100 E CB 1.644 31.349 29.700 0.008 0.000 1.358 100 E HN 0.059 nan 8.360 nan 0.000 0.459 101 A N 0.681 123.478 122.820 -0.038 0.000 2.589 101 A HA 0.600 4.920 4.320 -0.001 0.000 0.296 101 A C -1.542 175.841 177.584 -0.334 0.000 1.062 101 A CA -0.696 51.207 52.037 -0.223 0.000 0.686 101 A CB 1.960 20.801 19.000 -0.265 0.000 1.282 101 A HN 0.340 nan 8.150 nan 0.000 0.404 102 V N 1.375 120.995 119.914 -0.488 0.000 2.495 102 V HA 0.685 4.804 4.120 -0.001 0.000 0.298 102 V C -1.324 174.461 176.094 -0.516 0.000 1.031 102 V CA -0.267 61.842 62.300 -0.318 0.000 0.871 102 V CB 1.171 32.912 31.823 -0.136 0.000 0.988 102 V HN 0.678 nan 8.190 nan 0.000 0.432 103 F N 4.326 124.364 119.950 0.147 0.000 2.507 103 F HA 0.578 5.104 4.527 -0.001 0.000 0.328 103 F C -0.135 175.778 175.800 0.188 0.000 1.136 103 F CA -0.651 57.470 58.000 0.200 0.000 0.930 103 F CB 1.641 40.804 39.000 0.271 0.000 1.166 103 F HN 0.167 nan 8.300 nan 0.000 0.436 104 L N 5.601 127.019 121.223 0.326 0.000 2.260 104 L HA 0.649 4.988 4.340 -0.001 0.000 0.289 104 L C -0.418 176.625 176.870 0.288 0.000 1.057 104 L CA -0.318 54.654 54.840 0.220 0.000 0.811 104 L CB 1.186 43.324 42.059 0.131 0.000 1.184 104 L HN 0.667 nan 8.230 nan 0.000 0.429 105 I N 1.131 121.834 120.570 0.222 0.000 2.882 105 I HA 0.149 4.318 4.170 -0.001 0.000 0.298 105 I C -1.198 174.993 176.117 0.123 0.000 1.462 105 I CA -0.301 61.116 61.300 0.194 0.000 1.000 105 I CB 2.686 40.791 38.000 0.174 0.000 1.340 105 I HN 0.300 nan 8.210 nan 0.000 0.462 106 E N 4.403 124.656 120.200 0.089 0.000 2.073 106 E HA 0.800 5.149 4.350 -0.001 0.000 0.269 106 E C -0.714 175.929 176.600 0.072 0.000 0.917 106 E CA -0.367 56.073 56.400 0.066 0.000 0.757 106 E CB 1.614 31.341 29.700 0.044 0.000 1.111 106 E HN 0.805 nan 8.360 nan 0.000 0.410 107 A N 1.127 124.021 122.820 0.123 0.000 2.518 107 A HA 0.691 5.011 4.320 -0.001 0.000 0.295 107 A C 0.649 178.336 177.584 0.171 0.000 1.052 107 A CA -0.109 51.989 52.037 0.102 0.000 0.824 107 A CB 0.831 19.857 19.000 0.043 0.000 1.325 107 A HN 0.705 nan 8.150 nan 0.000 0.394 108 A N 1.464 124.344 122.820 0.100 0.000 1.968 108 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 108 A C 1.009 178.638 177.584 0.076 0.000 1.169 108 A CA 1.473 53.576 52.037 0.110 0.000 0.638 108 A CB -0.103 18.931 19.000 0.058 0.000 0.812 108 A HN 0.525 nan 8.150 nan 0.000 0.446 109 K N -0.216 120.188 120.400 0.006 0.000 2.307 109 K HA 0.524 4.844 4.320 -0.001 0.000 0.263 109 K C -0.860 175.662 176.600 -0.129 0.000 0.973 109 K CA -0.213 56.042 56.287 -0.054 0.000 0.846 109 K CB 1.732 34.206 32.500 -0.043 0.000 1.100 109 K HN 0.301 nan 8.250 nan 0.000 0.438 110 V N -0.021 119.759 119.914 -0.224 0.000 3.078 110 V HA 0.757 4.876 4.120 -0.001 0.000 0.311 110 V C -0.995 174.955 176.094 -0.241 0.000 1.138 110 V CA -0.930 61.191 62.300 -0.299 0.000 1.007 110 V CB 2.235 33.721 31.823 -0.561 0.000 1.045 110 V HN 0.243 nan 8.190 nan 0.000 0.432 111 V N 2.196 121.984 119.914 -0.209 0.000 2.487 111 V HA 0.877 4.996 4.120 -0.001 0.000 0.298 111 V C 0.403 176.407 176.094 -0.150 0.000 1.028 111 V CA 0.082 62.292 62.300 -0.150 0.000 0.860 111 V CB 1.543 33.299 31.823 -0.112 0.000 0.991 111 V HN 1.451 nan 8.190 nan 0.000 0.427 112 A N 6.163 128.920 122.820 -0.104 0.000 2.304 112 A HA 0.897 5.217 4.320 -0.001 0.000 0.323 112 A C -0.206 177.379 177.584 0.002 0.000 1.195 112 A CA -0.681 51.321 52.037 -0.058 0.000 0.826 112 A CB 0.929 19.918 19.000 -0.019 0.000 1.184 112 A HN 0.820 nan 8.150 nan 0.000 0.496 113 R N 0.937 121.469 120.500 0.053 0.000 2.807 113 R HA 0.639 4.979 4.340 -0.001 0.000 0.276 113 R C -1.231 175.190 176.300 0.202 0.000 0.979 113 R CA -0.694 55.477 56.100 0.118 0.000 0.928 113 R CB 2.257 32.655 30.300 0.163 0.000 1.191 113 R HN 0.924 nan 8.270 nan 0.000 0.471 114 E N 0.571 120.902 120.200 0.219 0.000 2.390 114 E HA 0.305 4.654 4.350 -0.001 0.000 0.277 114 E C -1.855 174.796 176.600 0.085 0.000 0.939 114 E CA -0.891 55.569 56.400 0.098 0.000 0.769 114 E CB 1.475 31.194 29.700 0.033 0.000 1.251 114 E HN 0.539 nan 8.360 nan 0.000 0.450 115 Y N 1.264 121.255 120.300 -0.515 0.000 2.338 115 Y HA 0.506 5.055 4.550 -0.001 0.000 0.333 115 Y C -1.294 174.282 175.900 -0.541 0.000 0.968 115 Y CA -1.309 56.425 58.100 -0.610 0.000 1.123 115 Y CB 1.525 39.122 38.460 -1.439 0.000 1.165 115 Y HN 1.022 nan 8.280 nan 0.000 0.452 116 C N 7.886 126.760 119.300 -0.709 0.000 2.319 116 C HA 0.259 4.718 4.460 -0.001 0.000 0.335 116 C C 1.427 176.079 174.990 -0.563 0.000 1.274 116 C CA -0.335 58.403 59.018 -0.467 0.000 1.806 116 C CB -0.240 27.453 27.740 -0.079 0.000 2.329 116 C HN 1.055 nan 8.230 nan 0.000 0.524 117 N N 4.719 123.224 118.700 -0.326 0.000 2.272 117 N HA -0.172 4.568 4.740 -0.001 0.000 0.185 117 N C 1.065 176.500 175.510 -0.126 0.000 1.014 117 N CA 1.781 54.744 53.050 -0.145 0.000 0.870 117 N CB -0.060 38.327 38.487 -0.167 0.000 0.975 117 N HN 0.712 nan 8.380 nan 0.000 0.433 118 I N 0.391 120.860 120.570 -0.169 0.000 2.947 118 I HA -0.004 4.165 4.170 -0.001 0.000 0.263 118 I C 0.942 176.798 176.117 -0.436 0.000 1.130 118 I CA 0.673 61.764 61.300 -0.348 0.000 1.448 118 I CB -1.187 36.423 38.000 -0.649 0.000 1.222 118 I HN 0.112 nan 8.210 nan 0.000 0.453 119 H N 0.908 119.960 119.070 -0.030 0.000 2.517 119 H HA 0.453 5.008 4.556 -0.001 0.000 0.282 119 H C 1.218 176.537 175.328 -0.016 0.000 1.023 119 H CA 0.481 56.500 56.048 -0.049 0.000 1.169 119 H CB -0.070 29.568 29.762 -0.207 0.000 1.454 119 H HN 0.410 nan 8.280 nan 0.000 0.556 120 G N 0.364 109.017 108.800 -0.246 0.000 2.593 120 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.237 120 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.237 120 G C -0.674 174.041 174.900 -0.308 0.000 1.312 120 G CA -0.463 44.398 45.100 -0.398 0.000 0.896 120 G HN 0.590 nan 8.290 nan 0.000 0.574 121 H N -0.540 118.407 119.070 -0.206 0.000 2.580 121 H HA 0.501 5.057 4.556 -0.001 0.000 0.322 121 H C -0.609 174.509 175.328 -0.350 0.000 1.082 121 H CA -0.521 55.497 56.048 -0.049 0.000 1.383 121 H CB 0.518 30.320 29.762 0.067 0.000 1.450 121 H HN 0.460 nan 8.280 nan 0.000 0.505 122 W N 4.035 125.331 121.300 -0.006 0.000 3.033 122 W HA 0.343 5.002 4.660 -0.001 0.000 0.336 122 W C -0.994 175.443 176.519 -0.137 0.000 1.173 122 W CA -0.750 56.543 57.345 -0.086 0.000 1.185 122 W CB 1.519 30.969 29.460 -0.017 0.000 1.425 122 W HN 0.544 nan 8.180 nan 0.000 0.536 123 K N 0.788 121.235 120.400 0.078 0.000 2.555 123 K HA 0.996 5.316 4.320 -0.001 0.000 0.279 123 K C -1.399 175.225 176.600 0.040 0.000 0.986 123 K CA -1.114 55.178 56.287 0.008 0.000 0.880 123 K CB 2.212 34.644 32.500 -0.113 0.000 1.474 123 K HN 0.574 nan 8.250 nan 0.000 0.433 124 A N 0.735 123.561 122.820 0.010 0.000 2.609 124 A HA 0.652 4.971 4.320 -0.001 0.000 0.291 124 A C -1.831 175.733 177.584 -0.033 0.000 1.096 124 A CA -0.749 51.291 52.037 0.005 0.000 0.684 124 A CB 1.648 20.663 19.000 0.025 0.000 1.282 124 A HN 0.926 nan 8.150 nan 0.000 0.412 125 E N 0.527 120.705 120.200 -0.037 0.000 2.408 125 E HA 0.579 4.929 4.350 -0.001 0.000 0.275 125 E C -1.035 175.532 176.600 -0.055 0.000 0.935 125 E CA -1.018 55.343 56.400 -0.066 0.000 0.775 125 E CB 1.529 31.190 29.700 -0.065 0.000 1.277 125 E HN 0.685 nan 8.360 nan 0.000 0.455 126 N N 0.000 118.653 118.700 -0.079 0.000 1.763 126 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 126 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 126 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667