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 2eho_1_B DATA FIRST_RESID 2 DATA SEQUENCE FCEKAXELIR ELHRAPEGQL PAFNEDGLRQ VLEEXKALYE QNQSDVNEAK DATA SEQUENCE SGGRSDLIPT IKFRHCSLLR NRRCTVAYLY DRLLRIRALR WEYGSILPNA DATA SEQUENCE LRFHXAAEEX EWFNNYKRSL ATYXRSLGGD EGLDITQDXK PPKS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.790 175.800 -0.016 0.000 0.967 2 F CA 0.000 58.014 58.000 0.024 0.000 1.383 2 F CB 0.000 39.023 39.000 0.039 0.000 1.145 3 C N 0.888 120.245 119.300 0.095 0.000 4.259 3 C HA -0.240 4.220 4.460 0.000 0.000 0.294 3 C C 2.239 177.237 174.990 0.012 0.000 1.459 3 C CA 1.178 60.200 59.018 0.006 0.000 2.016 3 C CB -2.512 25.186 27.740 -0.069 0.000 1.274 3 C HN 0.644 nan 8.230 nan 0.000 0.792 4 E N 1.378 121.623 120.200 0.074 0.000 2.106 4 E HA -0.111 4.239 4.350 0.000 0.000 0.192 4 E C 2.130 178.738 176.600 0.012 0.000 0.984 4 E CA 1.222 57.659 56.400 0.062 0.000 0.806 4 E CB -0.015 29.749 29.700 0.106 0.000 0.750 4 E HN 0.511 nan 8.360 nan 0.000 0.458 5 K N 0.587 120.987 120.400 0.001 0.000 2.057 5 K HA 0.023 4.343 4.320 0.000 0.000 0.207 5 K C 0.822 177.382 176.600 -0.068 0.000 1.049 5 K CA 0.855 57.122 56.287 -0.034 0.000 0.931 5 K CB -0.698 31.780 32.500 -0.037 0.000 0.714 5 K HN 0.195 nan 8.250 nan 0.000 0.440 9 L N 1.329 122.512 121.223 -0.066 0.000 2.221 9 L HA 0.217 4.557 4.340 0.000 0.000 0.202 9 L C 1.919 178.870 176.870 0.136 0.000 1.074 9 L CA 1.156 55.934 54.840 -0.104 0.000 0.795 9 L CB -0.147 41.673 42.059 -0.398 0.000 0.960 9 L HN 0.456 nan 8.230 nan 0.000 0.458 10 I N -2.199 118.438 120.570 0.112 0.000 2.928 10 I HA -0.119 4.051 4.170 0.000 0.000 0.266 10 I C 2.121 178.318 176.117 0.134 0.000 1.234 10 I CA 1.148 62.548 61.300 0.167 0.000 1.483 10 I CB -0.862 37.194 38.000 0.094 0.000 1.097 10 I HN 0.278 nan 8.210 nan 0.000 0.455 11 R N 1.135 121.696 120.500 0.101 0.000 2.093 11 R HA -0.049 4.291 4.340 0.000 0.000 0.224 11 R C 2.159 178.529 176.300 0.116 0.000 1.101 11 R CA 1.110 57.281 56.100 0.118 0.000 0.979 11 R CB -0.300 30.045 30.300 0.076 0.000 0.877 11 R HN 0.478 nan 8.270 nan 0.000 0.441 12 E N 0.560 120.817 120.200 0.095 0.000 2.331 12 E HA -0.206 4.144 4.350 0.000 0.000 0.199 12 E C 1.019 177.664 176.600 0.075 0.000 1.008 12 E CA 0.893 57.339 56.400 0.076 0.000 0.843 12 E CB 0.236 29.987 29.700 0.084 0.000 0.761 12 E HN 0.122 nan 8.360 nan 0.000 0.507 13 L N -0.927 120.356 121.223 0.101 0.000 2.470 13 L HA 0.043 4.383 4.340 0.000 0.000 0.219 13 L C 2.019 178.934 176.870 0.075 0.000 1.071 13 L CA 1.037 55.912 54.840 0.059 0.000 0.850 13 L CB -0.275 41.806 42.059 0.035 0.000 1.040 13 L HN 0.200 nan 8.230 nan 0.000 0.475 14 H N -0.077 119.004 119.070 0.018 0.000 2.502 14 H HA 0.072 4.628 4.556 0.000 0.000 0.283 14 H C 1.515 176.849 175.328 0.011 0.000 1.015 14 H CA 1.193 57.249 56.048 0.012 0.000 1.298 14 H CB 0.257 30.028 29.762 0.014 0.000 1.411 14 H HN 0.114 nan 8.280 nan 0.000 0.556 15 R N 0.202 120.660 120.500 -0.070 0.000 2.391 15 R HA 0.342 4.682 4.340 0.000 0.000 0.249 15 R C -0.206 176.045 176.300 -0.081 0.000 0.957 15 R CA 0.365 56.392 56.100 -0.122 0.000 1.093 15 R CB 0.605 30.891 30.300 -0.023 0.000 1.156 15 R HN 0.173 nan 8.270 nan 0.000 0.526 16 A N 1.962 124.741 122.820 -0.068 0.000 2.412 16 A HA 0.370 4.690 4.320 0.000 0.000 0.334 16 A C -1.873 175.682 177.584 -0.048 0.000 1.419 16 A CA -1.624 50.391 52.037 -0.036 0.000 0.930 16 A CB 0.568 19.560 19.000 -0.013 0.000 1.149 16 A HN -0.002 nan 8.150 nan 0.000 0.515 17 P HA -0.358 nan 4.420 nan 0.000 0.235 17 P C 1.398 178.681 177.300 -0.028 0.000 0.775 17 P CA 2.475 65.550 63.100 -0.041 0.000 1.099 17 P CB 0.198 31.886 31.700 -0.020 0.000 0.733 18 E N -1.455 118.740 120.200 -0.008 0.000 2.008 18 E HA 0.058 4.408 4.350 0.000 0.000 0.191 18 E C 1.394 177.994 176.600 0.001 0.000 0.986 18 E CA 1.585 57.985 56.400 -0.000 0.000 0.807 18 E CB -1.053 28.655 29.700 0.013 0.000 0.766 18 E HN 0.369 nan 8.360 nan 0.000 0.450 19 G N 0.108 108.913 108.800 0.008 0.000 5.413 19 G HA2 0.006 3.966 3.960 0.000 0.000 0.206 19 G HA3 0.006 3.966 3.960 0.000 0.000 0.206 19 G C -0.763 174.145 174.900 0.014 0.000 0.794 19 G CA -0.603 44.499 45.100 0.004 0.000 0.751 19 G HN 0.096 nan 8.290 nan 0.000 0.334 20 Q N -0.215 119.597 119.800 0.020 0.000 2.479 20 Q HA 0.341 4.681 4.340 0.000 0.000 0.267 20 Q C -0.591 175.426 176.000 0.028 0.000 1.071 20 Q CA 0.080 55.904 55.803 0.036 0.000 0.935 20 Q CB 1.603 30.365 28.738 0.041 0.000 1.295 20 Q HN 0.251 nan 8.270 nan 0.000 0.476 21 L N 3.547 124.800 121.223 0.050 0.000 2.295 21 L HA 0.388 4.728 4.340 0.000 0.000 0.281 21 L C -2.330 174.626 176.870 0.144 0.000 1.018 21 L CA -1.823 53.050 54.840 0.054 0.000 0.841 21 L CB 1.140 43.216 42.059 0.028 0.000 1.218 21 L HN 0.452 nan 8.230 nan 0.000 0.424 22 P HA 0.263 nan 4.420 nan 0.000 0.276 22 P C -0.795 176.451 177.300 -0.091 0.000 1.252 22 P CA -0.603 62.495 63.100 -0.003 0.000 0.802 22 P CB 0.839 32.526 31.700 -0.021 0.000 1.035 23 A N 1.597 124.162 122.820 -0.425 0.000 2.531 23 A HA 0.097 4.417 4.320 0.000 0.000 0.236 23 A C 0.117 177.698 177.584 -0.005 0.000 1.062 23 A CA -0.208 51.657 52.037 -0.287 0.000 0.760 23 A CB -0.768 17.994 19.000 -0.397 0.000 0.995 23 A HN 0.515 nan 8.150 nan 0.000 0.501 24 F N 1.927 121.852 119.950 -0.042 0.000 2.607 24 F HA 0.020 4.547 4.527 0.000 0.000 0.374 24 F C 0.988 176.813 175.800 0.041 0.000 1.104 24 F CA 0.345 58.365 58.000 0.034 0.000 1.296 24 F CB 0.271 39.283 39.000 0.021 0.000 1.085 24 F HN 0.682 nan 8.300 nan 0.000 0.584 25 N N 5.211 123.537 118.700 -0.622 0.000 3.188 25 N HA 0.013 4.753 4.740 0.000 0.000 0.279 25 N C 0.968 176.059 175.510 -0.698 0.000 1.213 25 N CA -0.158 52.586 53.050 -0.510 0.000 1.138 25 N CB 0.111 38.385 38.487 -0.355 0.000 1.417 25 N HN 0.764 nan 8.380 nan 0.000 0.526 26 E N 0.736 120.651 120.200 -0.476 0.000 2.065 26 E HA -0.281 4.069 4.350 0.000 0.000 0.201 26 E C 0.689 177.193 176.600 -0.159 0.000 1.016 26 E CA 1.678 57.970 56.400 -0.179 0.000 0.818 26 E CB 0.088 29.824 29.700 0.061 0.000 0.749 26 E HN 0.615 nan 8.360 nan 0.000 0.453 27 D N -0.761 119.557 120.400 -0.137 0.000 2.092 27 D HA -0.125 4.515 4.640 0.000 0.000 0.193 27 D C 1.924 178.141 176.300 -0.139 0.000 0.994 27 D CA 1.635 55.572 54.000 -0.106 0.000 0.828 27 D CB -0.462 40.287 40.800 -0.085 0.000 0.963 27 D HN 0.247 nan 8.370 nan 0.000 0.450 28 G N 0.200 108.880 108.800 -0.200 0.000 2.440 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 28 G C 1.533 176.290 174.900 -0.239 0.000 1.154 28 G CA 0.909 45.878 45.100 -0.218 0.000 0.767 28 G HN 0.320 nan 8.290 nan 0.000 0.552 29 L N 0.593 121.634 121.223 -0.302 0.000 2.046 29 L HA 0.071 4.411 4.340 0.000 0.000 0.208 29 L C 2.726 179.524 176.870 -0.119 0.000 1.077 29 L CA 2.246 56.942 54.840 -0.239 0.000 0.747 29 L CB -0.606 41.326 42.059 -0.212 0.000 0.896 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 R N -0.854 119.593 120.500 -0.089 0.000 2.073 30 R HA -0.181 4.159 4.340 0.000 0.000 0.234 30 R C 2.264 178.536 176.300 -0.047 0.000 1.134 30 R CA 1.911 57.984 56.100 -0.045 0.000 0.952 30 R CB -0.241 30.041 30.300 -0.030 0.000 0.850 30 R HN 0.564 nan 8.270 nan 0.000 0.433 31 Q N -0.485 119.277 119.800 -0.063 0.000 2.291 31 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 31 Q C 1.973 177.944 176.000 -0.049 0.000 0.970 31 Q CA 1.307 57.080 55.803 -0.050 0.000 0.876 31 Q CB 0.263 28.967 28.738 -0.057 0.000 0.935 31 Q HN 0.246 nan 8.270 nan 0.000 0.455 32 V N 0.506 120.377 119.914 -0.072 0.000 2.488 32 V HA -0.176 3.944 4.120 0.000 0.000 0.246 32 V C 2.024 178.091 176.094 -0.044 0.000 1.046 32 V CA 1.168 63.427 62.300 -0.069 0.000 1.053 32 V CB -0.321 31.435 31.823 -0.111 0.000 0.679 32 V HN 0.302 nan 8.190 nan 0.000 0.458 33 L N -0.316 120.883 121.223 -0.039 0.000 2.007 33 L HA -0.112 4.228 4.340 0.000 0.000 0.205 33 L C 2.558 179.423 176.870 -0.007 0.000 1.073 33 L CA 1.585 56.411 54.840 -0.023 0.000 0.744 33 L CB -0.676 41.373 42.059 -0.016 0.000 0.898 33 L HN 0.273 nan 8.230 nan 0.000 0.435 34 E N -0.107 120.090 120.200 -0.004 0.000 2.233 34 E HA -0.197 4.153 4.350 0.000 0.000 0.199 34 E C 0.791 177.402 176.600 0.018 0.000 1.004 34 E CA 0.798 57.203 56.400 0.008 0.000 0.819 34 E CB 0.032 29.734 29.700 0.003 0.000 0.738 34 E HN 0.452 nan 8.360 nan 0.000 0.478 38 A N 2.218 125.097 122.820 0.097 0.000 1.865 38 A HA -0.067 4.253 4.320 0.000 0.000 0.217 38 A C 1.968 179.614 177.584 0.105 0.000 1.191 38 A CA 1.695 53.782 52.037 0.083 0.000 0.623 38 A CB -0.835 18.200 19.000 0.058 0.000 0.826 38 A HN 0.320 nan 8.150 nan 0.000 0.444 39 L N -1.909 119.385 121.223 0.117 0.000 2.261 39 L HA -0.215 4.125 4.340 0.000 0.000 0.216 39 L C 2.519 179.503 176.870 0.190 0.000 1.114 39 L CA 1.469 56.392 54.840 0.138 0.000 0.777 39 L CB -0.460 41.675 42.059 0.127 0.000 0.910 39 L HN 0.636 nan 8.230 nan 0.000 0.440 40 Y N 1.007 121.336 120.300 0.047 0.000 2.134 40 Y HA -0.198 4.352 4.550 0.000 0.000 0.283 40 Y C 2.425 178.348 175.900 0.039 0.000 1.108 40 Y CA 1.460 59.588 58.100 0.047 0.000 1.096 40 Y CB -0.464 38.019 38.460 0.038 0.000 1.005 40 Y HN 0.140 nan 8.280 nan 0.000 0.487 41 E N 0.195 120.376 120.200 -0.032 0.000 2.035 41 E HA -0.342 4.008 4.350 0.000 0.000 0.204 41 E C 1.904 178.442 176.600 -0.104 0.000 1.025 41 E CA 1.984 58.298 56.400 -0.143 0.000 0.835 41 E CB -0.512 29.174 29.700 -0.023 0.000 0.764 41 E HN 0.616 nan 8.360 nan 0.000 0.457 42 Q N 0.076 119.862 119.800 -0.023 0.000 2.561 42 Q HA -0.116 4.224 4.340 0.000 0.000 0.217 42 Q C 1.176 177.172 176.000 -0.007 0.000 0.980 42 Q CA 0.640 56.438 55.803 -0.009 0.000 0.927 42 Q CB -0.081 28.669 28.738 0.020 0.000 0.980 42 Q HN 0.170 nan 8.270 nan 0.000 0.525 43 N N -0.318 118.366 118.700 -0.026 0.000 2.445 43 N HA -0.054 4.686 4.740 0.000 0.000 0.204 43 N C 1.406 176.874 175.510 -0.071 0.000 1.098 43 N CA 0.167 53.214 53.050 -0.004 0.000 0.859 43 N CB 0.311 38.840 38.487 0.070 0.000 1.249 43 N HN 0.084 nan 8.380 nan 0.000 0.462 44 Q N -0.028 119.661 119.800 -0.184 0.000 2.079 44 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 44 Q C 1.746 177.662 176.000 -0.140 0.000 0.974 44 Q CA 1.538 57.199 55.803 -0.236 0.000 0.840 44 Q CB -0.201 28.250 28.738 -0.478 0.000 0.898 44 Q HN 0.336 nan 8.270 nan 0.000 0.430 45 S N 0.811 116.439 115.700 -0.120 0.000 2.365 45 S HA -0.228 4.242 4.470 0.000 0.000 0.221 45 S C 1.275 175.843 174.600 -0.053 0.000 1.037 45 S CA 2.064 60.219 58.200 -0.075 0.000 1.060 45 S CB -0.561 62.605 63.200 -0.058 0.000 0.974 45 S HN 0.489 nan 8.310 nan 0.000 0.427 46 D N 0.227 120.603 120.400 -0.041 0.000 2.239 46 D HA -0.089 4.551 4.640 0.000 0.000 0.202 46 D C 1.866 178.149 176.300 -0.029 0.000 0.993 46 D CA 1.094 55.078 54.000 -0.027 0.000 0.874 46 D CB -0.301 40.491 40.800 -0.014 0.000 0.922 46 D HN 0.289 nan 8.370 nan 0.000 0.464 47 V N 0.760 120.650 119.914 -0.041 0.000 2.323 47 V HA -0.184 3.936 4.120 0.000 0.000 0.244 47 V C 2.045 178.117 176.094 -0.037 0.000 1.041 47 V CA 1.378 63.654 62.300 -0.040 0.000 1.025 47 V CB -0.325 31.466 31.823 -0.053 0.000 0.656 47 V HN 0.251 nan 8.190 nan 0.000 0.451 48 N N 0.049 118.722 118.700 -0.044 0.000 2.080 48 N HA -0.172 4.568 4.740 0.000 0.000 0.189 48 N C 1.874 177.368 175.510 -0.028 0.000 1.036 48 N CA 1.144 54.173 53.050 -0.036 0.000 0.846 48 N CB -0.411 38.051 38.487 -0.041 0.000 1.015 48 N HN 0.452 nan 8.380 nan 0.000 0.423 49 E N 0.750 120.933 120.200 -0.028 0.000 2.396 49 E HA -0.106 4.244 4.350 0.000 0.000 0.200 49 E C 1.123 177.712 176.600 -0.018 0.000 1.023 49 E CA 0.456 56.843 56.400 -0.022 0.000 0.857 49 E CB 0.148 29.835 29.700 -0.022 0.000 0.775 49 E HN 0.329 nan 8.360 nan 0.000 0.525 50 A N 0.213 123.022 122.820 -0.019 0.000 1.993 50 A HA 0.051 4.371 4.320 0.000 0.000 0.207 50 A C 1.941 179.516 177.584 -0.014 0.000 1.224 50 A CA 0.224 52.252 52.037 -0.015 0.000 0.749 50 A CB 0.130 19.122 19.000 -0.015 0.000 0.884 50 A HN 0.032 nan 8.150 nan 0.000 0.467 51 K N 0.629 121.020 120.400 -0.016 0.000 2.148 51 K HA -0.095 4.225 4.320 0.000 0.000 0.204 51 K C 2.149 178.742 176.600 -0.012 0.000 1.050 51 K CA 1.734 58.013 56.287 -0.014 0.000 0.942 51 K CB -0.030 32.461 32.500 -0.016 0.000 0.724 51 K HN 0.643 nan 8.250 nan 0.000 0.446 52 S N -1.043 114.649 115.700 -0.013 0.000 2.811 52 S HA 0.045 4.515 4.470 0.000 0.000 0.237 52 S C 2.199 176.793 174.600 -0.011 0.000 1.038 52 S CA 0.215 58.408 58.200 -0.011 0.000 0.881 52 S CB -0.477 62.716 63.200 -0.012 0.000 0.815 52 S HN 0.218 nan 8.310 nan 0.000 0.582 53 G N 1.152 109.945 108.800 -0.012 0.000 2.601 53 G HA2 0.281 4.241 3.960 0.000 0.000 0.214 53 G HA3 0.281 4.241 3.960 0.000 0.000 0.214 53 G C 1.316 176.210 174.900 -0.010 0.000 1.132 53 G CA 0.574 45.667 45.100 -0.012 0.000 0.761 53 G HN 1.366 nan 8.290 nan 0.000 0.550 54 G N 0.274 109.068 108.800 -0.010 0.000 3.639 54 G HA2 -0.433 3.527 3.960 0.000 0.000 0.224 54 G HA3 -0.433 3.527 3.960 0.000 0.000 0.224 54 G C 0.829 175.724 174.900 -0.008 0.000 1.339 54 G CA 0.636 45.731 45.100 -0.008 0.000 0.933 54 G HN 0.821 nan 8.290 nan 0.000 0.568 55 R N 1.651 122.146 120.500 -0.009 0.000 3.252 55 R HA 0.179 4.519 4.340 0.000 0.000 0.333 55 R C 1.549 177.844 176.300 -0.008 0.000 0.722 55 R CA 1.010 57.105 56.100 -0.009 0.000 1.078 55 R CB -0.206 30.087 30.300 -0.011 0.000 0.898 55 R HN 0.407 nan 8.270 nan 0.000 0.379 56 S N 2.383 118.079 115.700 -0.007 0.000 2.503 56 S HA -0.058 4.413 4.470 0.000 0.000 0.217 56 S C 0.959 175.557 174.600 -0.003 0.000 0.999 56 S CA 0.461 58.658 58.200 -0.005 0.000 0.914 56 S CB 0.146 63.343 63.200 -0.004 0.000 0.782 56 S HN 0.823 nan 8.310 nan 0.000 0.520 57 D N 1.646 122.043 120.400 -0.004 0.000 2.411 57 D HA -0.109 4.531 4.640 0.000 0.000 0.226 57 D C 1.376 177.674 176.300 -0.003 0.000 0.988 57 D CA 0.443 54.441 54.000 -0.004 0.000 0.938 57 D CB -0.530 40.266 40.800 -0.007 0.000 0.883 57 D HN 0.457 nan 8.370 nan 0.000 0.525 58 L N -0.724 120.498 121.223 -0.003 0.000 2.307 58 L HA 0.023 4.363 4.340 0.000 0.000 0.211 58 L C 2.036 178.913 176.870 0.011 0.000 1.099 58 L CA -0.156 54.684 54.840 -0.000 0.000 0.816 58 L CB -0.240 41.816 42.059 -0.004 0.000 0.952 58 L HN -0.081 nan 8.230 nan 0.000 0.455 59 I N 0.693 121.270 120.570 0.011 0.000 2.130 59 I HA -0.302 3.868 4.170 0.000 0.000 0.241 59 I C -0.353 175.789 176.117 0.042 0.000 1.023 59 I CA 2.410 63.722 61.300 0.020 0.000 1.293 59 I CB -1.613 36.396 38.000 0.016 0.000 1.001 59 I HN 0.149 nan 8.210 nan 0.000 0.407 60 P HA -0.172 nan 4.420 nan 0.000 0.214 60 P C 1.771 179.132 177.300 0.101 0.000 1.169 60 P CA 2.276 65.418 63.100 0.070 0.000 0.908 60 P CB -0.249 31.477 31.700 0.044 0.000 0.791 61 T N -0.441 114.144 114.554 0.052 0.000 2.778 61 T HA -0.143 4.207 4.350 0.000 0.000 0.269 61 T C 1.618 176.389 174.700 0.119 0.000 1.050 61 T CA 1.109 63.236 62.100 0.044 0.000 1.137 61 T CB -0.702 68.161 68.868 -0.008 0.000 0.860 61 T HN -0.010 nan 8.240 nan 0.000 0.468 62 I N 1.075 121.702 120.570 0.096 0.000 2.235 62 I HA -0.019 4.151 4.170 0.000 0.000 0.241 62 I C 2.286 178.492 176.117 0.147 0.000 1.085 62 I CA 1.213 62.571 61.300 0.097 0.000 1.378 62 I CB -1.149 36.874 38.000 0.038 0.000 1.076 62 I HN 0.242 nan 8.210 nan 0.000 0.415 63 K N 0.653 121.135 120.400 0.136 0.000 2.044 63 K HA -0.233 4.087 4.320 0.000 0.000 0.210 63 K C 2.199 178.925 176.600 0.210 0.000 1.049 63 K CA 1.785 58.166 56.287 0.157 0.000 0.927 63 K CB -0.555 32.016 32.500 0.119 0.000 0.713 63 K HN 0.129 nan 8.250 nan 0.000 0.443 64 F N 2.184 122.180 119.950 0.077 0.000 2.027 64 F HA -0.318 4.209 4.527 0.000 0.000 0.297 64 F C 2.352 178.204 175.800 0.087 0.000 1.129 64 F CA 1.692 59.736 58.000 0.073 0.000 1.195 64 F CB -0.105 38.937 39.000 0.069 0.000 0.960 64 F HN -0.078 nan 8.300 nan 0.000 0.485 65 R N -1.198 119.563 120.500 0.436 0.000 2.170 65 R HA -0.250 4.090 4.340 0.000 0.000 0.242 65 R C 2.119 178.527 176.300 0.180 0.000 1.145 65 R CA 1.530 57.807 56.100 0.296 0.000 0.984 65 R CB -0.876 29.578 30.300 0.257 0.000 0.869 65 R HN 0.462 nan 8.270 nan 0.000 0.455 66 H N 0.192 119.300 119.070 0.063 0.000 2.353 66 H HA -0.087 4.469 4.556 0.000 0.000 0.300 66 H C 2.040 177.350 175.328 -0.031 0.000 1.090 66 H CA 1.498 57.564 56.048 0.029 0.000 1.327 66 H CB -0.353 29.428 29.762 0.031 0.000 1.383 66 H HN 0.133 nan 8.280 nan 0.000 0.508 67 C N -0.453 118.786 119.300 -0.101 0.000 2.398 67 C HA -0.170 4.290 4.460 0.000 0.000 0.276 67 C C 3.093 177.946 174.990 -0.228 0.000 1.222 67 C CA 1.445 60.329 59.018 -0.223 0.000 1.746 67 C CB -1.068 26.502 27.740 -0.285 0.000 2.039 67 C HN 0.611 nan 8.230 nan 0.000 0.470 68 S N 0.709 116.292 115.700 -0.195 0.000 2.353 68 S HA -0.140 4.330 4.470 0.000 0.000 0.222 68 S C 1.805 176.350 174.600 -0.090 0.000 1.035 68 S CA 1.220 59.345 58.200 -0.126 0.000 1.025 68 S CB -0.368 62.819 63.200 -0.021 0.000 0.902 68 S HN 0.397 nan 8.310 nan 0.000 0.440 69 L N 1.411 122.597 121.223 -0.063 0.000 1.990 69 L HA -0.125 4.215 4.340 0.000 0.000 0.213 69 L C 2.286 179.080 176.870 -0.126 0.000 1.072 69 L CA 1.689 56.492 54.840 -0.062 0.000 0.755 69 L CB -1.758 40.293 42.059 -0.012 0.000 0.889 69 L HN 0.351 nan 8.230 nan 0.000 0.432 70 L N -1.348 119.747 121.223 -0.213 0.000 1.970 70 L HA -0.231 4.109 4.340 0.000 0.000 0.212 70 L C 2.876 179.658 176.870 -0.147 0.000 1.071 70 L CA 1.076 55.793 54.840 -0.205 0.000 0.751 70 L CB -0.646 41.250 42.059 -0.272 0.000 0.889 70 L HN 0.269 nan 8.230 nan 0.000 0.432 71 R N 0.814 121.222 120.500 -0.154 0.000 2.113 71 R HA -0.200 4.140 4.340 0.000 0.000 0.231 71 R C 1.987 178.227 176.300 -0.101 0.000 1.129 71 R CA 1.871 57.892 56.100 -0.133 0.000 0.915 71 R CB -1.174 29.029 30.300 -0.161 0.000 0.837 71 R HN 0.411 nan 8.270 nan 0.000 0.430 72 N N 0.750 119.395 118.700 -0.091 0.000 2.182 72 N HA -0.245 4.495 4.740 0.000 0.000 0.192 72 N C 1.879 177.350 175.510 -0.065 0.000 1.007 72 N CA 1.256 54.265 53.050 -0.069 0.000 0.873 72 N CB -0.228 38.228 38.487 -0.052 0.000 0.998 72 N HN 0.322 nan 8.380 nan 0.000 0.436 73 R N 1.009 121.467 120.500 -0.071 0.000 2.057 73 R HA 0.052 4.392 4.340 0.000 0.000 0.224 73 R C 2.297 178.568 176.300 -0.048 0.000 1.136 73 R CA 0.434 56.498 56.100 -0.059 0.000 0.968 73 R CB -0.075 30.183 30.300 -0.071 0.000 0.863 73 R HN 0.092 nan 8.270 nan 0.000 0.433 74 R N 0.240 120.704 120.500 -0.061 0.000 2.113 74 R HA -0.215 4.125 4.340 0.000 0.000 0.244 74 R C 2.126 178.411 176.300 -0.025 0.000 1.142 74 R CA 2.294 58.364 56.100 -0.051 0.000 0.953 74 R CB -0.555 29.706 30.300 -0.066 0.000 0.860 74 R HN 0.371 nan 8.270 nan 0.000 0.438 75 C N -0.928 118.355 119.300 -0.029 0.000 2.453 75 C HA -0.059 4.401 4.460 0.000 0.000 0.277 75 C C 2.840 177.847 174.990 0.028 0.000 1.262 75 C CA 1.337 60.352 59.018 -0.005 0.000 1.718 75 C CB -0.944 26.775 27.740 -0.035 0.000 2.031 75 C HN 0.631 nan 8.230 nan 0.000 0.480 76 T N -0.011 114.540 114.554 -0.006 0.000 3.007 76 T HA -0.070 4.280 4.350 0.000 0.000 0.270 76 T C 1.517 176.274 174.700 0.095 0.000 1.107 76 T CA 1.275 63.380 62.100 0.008 0.000 1.118 76 T CB -0.080 68.767 68.868 -0.035 0.000 0.889 76 T HN 0.334 nan 8.240 nan 0.000 0.506 77 V N 0.914 120.868 119.914 0.066 0.000 2.426 77 V HA 0.180 4.300 4.120 0.000 0.000 0.242 77 V C 2.945 179.104 176.094 0.108 0.000 1.036 77 V CA 1.234 63.574 62.300 0.068 0.000 1.044 77 V CB -1.057 30.766 31.823 -0.001 0.000 0.688 77 V HN 0.506 nan 8.190 nan 0.000 0.462 78 A N -0.420 122.454 122.820 0.090 0.000 1.908 78 A HA -0.309 4.011 4.320 0.000 0.000 0.218 78 A C 2.150 179.833 177.584 0.165 0.000 1.181 78 A CA 2.411 54.517 52.037 0.115 0.000 0.627 78 A CB -0.844 18.201 19.000 0.074 0.000 0.818 78 A HN 0.689 nan 8.150 nan 0.000 0.445 79 Y N 0.430 120.756 120.300 0.043 0.000 2.089 79 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 79 Y C 1.960 177.895 175.900 0.059 0.000 1.139 79 Y CA 2.053 60.176 58.100 0.038 0.000 1.123 79 Y CB -0.370 38.098 38.460 0.013 0.000 0.980 79 Y HN 0.189 nan 8.280 nan 0.000 0.493 80 L N -0.737 120.647 121.223 0.267 0.000 2.265 80 L HA -0.234 4.106 4.340 0.000 0.000 0.215 80 L C 2.098 178.966 176.870 -0.005 0.000 1.117 80 L CA 1.387 56.307 54.840 0.134 0.000 0.782 80 L CB -0.620 41.575 42.059 0.226 0.000 0.914 80 L HN 0.385 nan 8.230 nan 0.000 0.441 81 Y N 0.474 120.712 120.300 -0.102 0.000 2.269 81 Y HA -0.184 4.366 4.550 0.000 0.000 0.294 81 Y C 2.192 177.988 175.900 -0.173 0.000 1.120 81 Y CA 1.415 59.429 58.100 -0.143 0.000 1.159 81 Y CB -0.072 38.340 38.460 -0.079 0.000 1.024 81 Y HN 0.140 nan 8.280 nan 0.000 0.532 82 D N -0.597 119.728 120.400 -0.126 0.000 2.178 82 D HA -0.136 4.504 4.640 0.000 0.000 0.201 82 D C 2.064 178.197 176.300 -0.278 0.000 0.980 82 D CA 1.146 55.024 54.000 -0.203 0.000 0.842 82 D CB 0.088 40.826 40.800 -0.104 0.000 0.948 82 D HN 0.268 nan 8.370 nan 0.000 0.472 83 R N -0.421 119.887 120.500 -0.319 0.000 2.090 83 R HA 0.014 4.354 4.340 0.000 0.000 0.228 83 R C 2.316 178.408 176.300 -0.346 0.000 1.110 83 R CA 0.540 56.458 56.100 -0.304 0.000 0.973 83 R CB -0.172 29.942 30.300 -0.310 0.000 0.869 83 R HN 0.283 nan 8.270 nan 0.000 0.440 84 L N 0.654 121.585 121.223 -0.487 0.000 2.093 84 L HA -0.148 4.192 4.340 0.000 0.000 0.208 84 L C 2.319 178.835 176.870 -0.590 0.000 1.085 84 L CA 1.095 55.489 54.840 -0.743 0.000 0.755 84 L CB -0.366 41.096 42.059 -0.996 0.000 0.904 84 L HN 0.233 nan 8.230 nan 0.000 0.435 85 L N -0.638 120.268 121.223 -0.528 0.000 2.083 85 L HA -0.198 4.143 4.340 0.000 0.000 0.209 85 L C 2.825 179.587 176.870 -0.180 0.000 1.083 85 L CA 1.258 55.882 54.840 -0.360 0.000 0.752 85 L CB -0.420 41.423 42.059 -0.360 0.000 0.899 85 L HN 0.267 nan 8.230 nan 0.000 0.433 86 R N 0.025 120.422 120.500 -0.171 0.000 2.062 86 R HA -0.040 4.300 4.340 0.000 0.000 0.226 86 R C 2.286 178.570 176.300 -0.026 0.000 1.125 86 R CA 1.071 57.126 56.100 -0.076 0.000 0.966 86 R CB -0.313 29.937 30.300 -0.083 0.000 0.861 86 R HN 0.269 nan 8.270 nan 0.000 0.433 87 I N 1.017 121.542 120.570 -0.075 0.000 2.208 87 I HA -0.316 3.854 4.170 0.000 0.000 0.245 87 I C 2.864 179.117 176.117 0.226 0.000 1.097 87 I CA 1.109 62.415 61.300 0.010 0.000 1.363 87 I CB -0.414 37.570 38.000 -0.026 0.000 1.051 87 I HN 0.175 nan 8.210 nan 0.000 0.413 88 R N 1.906 122.504 120.500 0.164 0.000 2.096 88 R HA -0.231 4.109 4.340 0.000 0.000 0.240 88 R C 2.272 178.789 176.300 0.361 0.000 1.139 88 R CA 2.191 58.411 56.100 0.199 0.000 0.952 88 R CB -0.601 29.726 30.300 0.044 0.000 0.854 88 R HN 0.371 nan 8.270 nan 0.000 0.436 89 A N 1.338 124.329 122.820 0.285 0.000 1.917 89 A HA -0.177 4.143 4.320 0.000 0.000 0.219 89 A C 2.203 180.029 177.584 0.402 0.000 1.182 89 A CA 1.449 53.696 52.037 0.350 0.000 0.633 89 A CB -0.613 18.500 19.000 0.189 0.000 0.819 89 A HN 0.324 nan 8.150 nan 0.000 0.448 90 L N -0.538 120.882 121.223 0.328 0.000 2.270 90 L HA -0.199 4.141 4.340 0.000 0.000 0.217 90 L C 2.438 179.564 176.870 0.427 0.000 1.107 90 L CA 2.147 57.184 54.840 0.329 0.000 0.772 90 L CB -0.907 41.190 42.059 0.064 0.000 0.902 90 L HN 0.527 nan 8.230 nan 0.000 0.439 91 R N -1.041 119.758 120.500 0.498 0.000 2.062 91 R HA -0.154 4.186 4.340 0.000 0.000 0.229 91 R C 1.723 178.062 176.300 0.065 0.000 1.128 91 R CA 1.330 57.615 56.100 0.310 0.000 0.960 91 R CB -0.743 29.609 30.300 0.086 0.000 0.855 91 R HN 0.360 nan 8.270 nan 0.000 0.432 92 W N 0.463 121.904 121.300 0.235 0.000 3.204 92 W HA 0.177 4.837 4.660 0.000 0.000 0.249 92 W C 1.283 177.860 176.519 0.098 0.000 1.322 92 W CA -0.123 57.310 57.345 0.147 0.000 1.593 92 W CB 0.191 29.726 29.460 0.125 0.000 1.122 92 W HN 0.219 nan 8.180 nan 0.000 0.710 93 E N -1.683 118.679 120.200 0.270 0.000 2.538 93 E HA 0.048 4.398 4.350 0.000 0.000 0.188 93 E C 1.187 177.750 176.600 -0.061 0.000 1.014 93 E CA 0.780 57.225 56.400 0.076 0.000 1.140 93 E CB -0.598 29.139 29.700 0.063 0.000 1.262 93 E HN 0.183 nan 8.360 nan 0.000 0.488 94 Y N 0.146 120.498 120.300 0.085 0.000 2.490 94 Y HA 0.410 4.960 4.550 0.000 0.000 0.281 94 Y C 1.208 177.139 175.900 0.051 0.000 1.174 94 Y CA 0.539 58.671 58.100 0.054 0.000 1.295 94 Y CB 0.511 38.989 38.460 0.030 0.000 1.062 94 Y HN 0.217 nan 8.280 nan 0.000 0.522 95 G N -0.288 108.622 108.800 0.182 0.000 2.445 95 G HA2 -0.296 3.664 3.960 0.000 0.000 0.212 95 G HA3 -0.296 3.664 3.960 0.000 0.000 0.212 95 G C 0.890 175.855 174.900 0.108 0.000 1.217 95 G CA 0.026 45.185 45.100 0.100 0.000 1.002 95 G HN 0.140 nan 8.290 nan 0.000 0.574 96 S N -0.493 115.248 115.700 0.068 0.000 2.388 96 S HA 0.185 4.655 4.470 0.000 0.000 0.223 96 S C 1.475 176.157 174.600 0.137 0.000 1.034 96 S CA 1.377 59.618 58.200 0.070 0.000 0.963 96 S CB -0.382 62.822 63.200 0.007 0.000 0.827 96 S HN 1.391 nan 8.310 nan 0.000 0.481 97 I N 2.031 122.662 120.570 0.101 0.000 2.428 97 I HA 0.404 4.574 4.170 0.000 0.000 0.289 97 I C -0.661 175.500 176.117 0.073 0.000 1.019 97 I CA -0.630 60.721 61.300 0.086 0.000 1.351 97 I CB 0.208 38.237 38.000 0.050 0.000 1.412 97 I HN 0.036 nan 8.210 nan 0.000 0.513 98 L N 6.908 128.142 121.223 0.018 0.000 2.326 98 L HA 0.444 4.784 4.340 0.000 0.000 0.278 98 L C -2.051 174.745 176.870 -0.123 0.000 1.092 98 L CA -1.496 53.284 54.840 -0.099 0.000 0.810 98 L CB 0.334 42.258 42.059 -0.225 0.000 1.153 98 L HN 0.430 nan 8.230 nan 0.000 0.439 99 P HA 0.031 nan 4.420 nan 0.000 0.261 99 P C 0.674 177.872 177.300 -0.169 0.000 1.203 99 P CA 0.185 63.168 63.100 -0.195 0.000 0.767 99 P CB 0.319 31.796 31.700 -0.373 0.000 0.785 100 N N 3.467 122.108 118.700 -0.099 0.000 2.580 100 N HA -0.213 4.527 4.740 0.000 0.000 0.193 100 N C 1.462 176.925 175.510 -0.078 0.000 1.075 100 N CA 1.307 54.319 53.050 -0.064 0.000 0.921 100 N CB -0.157 38.307 38.487 -0.037 0.000 0.950 100 N HN 0.425 nan 8.380 nan 0.000 0.449 101 A N -0.521 122.207 122.820 -0.153 0.000 1.930 101 A HA 0.009 4.329 4.320 0.000 0.000 0.215 101 A C 1.860 179.296 177.584 -0.248 0.000 1.176 101 A CA 0.611 52.521 52.037 -0.212 0.000 0.632 101 A CB -0.181 18.676 19.000 -0.238 0.000 0.819 101 A HN 0.250 nan 8.150 nan 0.000 0.445 102 L N -0.519 120.557 121.223 -0.246 0.000 2.095 102 L HA 0.004 4.344 4.340 0.000 0.000 0.204 102 L C 2.499 179.305 176.870 -0.107 0.000 1.080 102 L CA 1.320 56.024 54.840 -0.227 0.000 0.759 102 L CB -1.470 40.408 42.059 -0.302 0.000 0.914 102 L HN 0.413 nan 8.230 nan 0.000 0.439 103 R N -0.713 119.732 120.500 -0.091 0.000 2.117 103 R HA -0.236 4.104 4.340 0.000 0.000 0.243 103 R C 2.133 178.460 176.300 0.044 0.000 1.143 103 R CA 1.471 57.549 56.100 -0.037 0.000 0.968 103 R CB -0.511 29.781 30.300 -0.013 0.000 0.863 103 R HN 0.160 nan 8.270 nan 0.000 0.444 104 F N 0.676 120.590 119.950 -0.060 0.000 2.546 104 F HA -0.065 4.462 4.527 0.000 0.000 0.298 104 F C 0.968 176.886 175.800 0.198 0.000 1.120 104 F CA 0.984 58.999 58.000 0.025 0.000 1.456 104 F CB 0.106 39.094 39.000 -0.021 0.000 1.088 104 F HN 0.067 nan 8.300 nan 0.000 0.572 108 A N 0.263 123.007 122.820 -0.127 0.000 2.032 108 A HA -0.080 4.240 4.320 0.000 0.000 0.221 108 A C 1.441 178.995 177.584 -0.049 0.000 1.165 108 A CA 2.662 54.661 52.037 -0.063 0.000 0.645 108 A CB -0.393 18.584 19.000 -0.038 0.000 0.807 108 A HN 0.840 nan 8.150 nan 0.000 0.453 109 E N 0.371 120.511 120.200 -0.100 0.000 2.158 109 E HA 0.016 4.366 4.350 0.000 0.000 0.191 109 E C 0.953 177.551 176.600 -0.003 0.000 0.982 109 E CA 0.570 56.937 56.400 -0.055 0.000 0.823 109 E CB -0.032 29.606 29.700 -0.104 0.000 0.766 109 E HN 0.777 nan 8.360 nan 0.000 0.468 113 W N 1.173 122.513 121.300 0.068 0.000 2.342 113 W HA -0.147 4.513 4.660 0.000 0.000 0.297 113 W C 1.705 178.306 176.519 0.136 0.000 1.213 113 W CA 2.206 59.599 57.345 0.081 0.000 1.251 113 W CB -0.216 29.277 29.460 0.054 0.000 1.136 113 W HN 0.259 nan 8.180 nan 0.000 0.526 114 F N 1.917 122.060 119.950 0.323 0.000 2.084 114 F HA -0.236 4.291 4.527 0.000 0.000 0.296 114 F C 2.215 178.028 175.800 0.022 0.000 1.111 114 F CA 2.325 60.440 58.000 0.191 0.000 1.224 114 F CB -0.902 38.241 39.000 0.239 0.000 0.991 114 F HN -0.206 nan 8.300 nan 0.000 0.471 115 N N 0.686 119.465 118.700 0.132 0.000 2.289 115 N HA -0.173 4.567 4.740 0.000 0.000 0.184 115 N C 1.343 176.767 175.510 -0.143 0.000 1.016 115 N CA 1.087 54.131 53.050 -0.010 0.000 0.872 115 N CB -0.586 37.944 38.487 0.072 0.000 0.973 115 N HN 0.395 nan 8.380 nan 0.000 0.433 116 N N 0.177 118.778 118.700 -0.164 0.000 2.300 116 N HA -0.113 4.627 4.740 0.000 0.000 0.179 116 N C 1.636 176.945 175.510 -0.334 0.000 1.016 116 N CA 0.361 53.282 53.050 -0.216 0.000 0.876 116 N CB -0.353 38.017 38.487 -0.194 0.000 0.979 116 N HN 0.404 nan 8.380 nan 0.000 0.432 117 Y N 2.853 122.762 120.300 -0.651 0.000 2.133 117 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 117 Y C 2.431 178.006 175.900 -0.541 0.000 1.134 117 Y CA 2.006 59.665 58.100 -0.736 0.000 1.133 117 Y CB -0.063 37.722 38.460 -1.126 0.000 0.987 117 Y HN 0.032 nan 8.280 nan 0.000 0.502 118 K N 0.405 120.439 120.400 -0.610 0.000 2.009 118 K HA -0.265 4.055 4.320 0.000 0.000 0.210 118 K C 2.289 178.631 176.600 -0.430 0.000 1.049 118 K CA 1.852 57.784 56.287 -0.591 0.000 0.929 118 K CB -0.654 31.554 32.500 -0.487 0.000 0.714 118 K HN 0.217 nan 8.250 nan 0.000 0.440 119 R N 1.126 121.437 120.500 -0.316 0.000 2.185 119 R HA -0.185 4.155 4.340 0.000 0.000 0.247 119 R C 2.279 178.448 176.300 -0.218 0.000 1.159 119 R CA 2.138 58.106 56.100 -0.219 0.000 0.988 119 R CB -0.199 30.003 30.300 -0.164 0.000 0.871 119 R HN 0.621 nan 8.270 nan 0.000 0.458 120 S N -0.532 114.995 115.700 -0.288 0.000 2.412 120 S HA -0.069 4.401 4.470 0.000 0.000 0.223 120 S C 1.886 176.352 174.600 -0.223 0.000 1.048 120 S CA 0.408 58.470 58.200 -0.231 0.000 0.954 120 S CB -0.391 62.666 63.200 -0.238 0.000 0.840 120 S HN 0.293 nan 8.310 nan 0.000 0.503 121 L N 2.647 123.637 121.223 -0.388 0.000 2.081 121 L HA 0.024 4.364 4.340 0.000 0.000 0.212 121 L C 2.631 179.404 176.870 -0.160 0.000 1.080 121 L CA 1.847 56.508 54.840 -0.298 0.000 0.754 121 L CB -1.312 40.400 42.059 -0.577 0.000 0.893 121 L HN 0.419 nan 8.230 nan 0.000 0.433 122 A N -1.533 121.157 122.820 -0.216 0.000 1.865 122 A HA -0.253 4.067 4.320 0.000 0.000 0.217 122 A C 2.293 179.818 177.584 -0.099 0.000 1.191 122 A CA 2.597 54.541 52.037 -0.155 0.000 0.623 122 A CB -1.371 17.535 19.000 -0.156 0.000 0.826 122 A HN 0.518 nan 8.150 nan 0.000 0.444 123 T N -1.287 113.218 114.554 -0.082 0.000 2.622 123 T HA -0.108 4.242 4.350 0.000 0.000 0.266 123 T C 1.135 175.835 174.700 0.001 0.000 1.047 123 T CA 1.428 63.502 62.100 -0.043 0.000 1.159 123 T CB -0.550 68.297 68.868 -0.035 0.000 0.863 123 T HN 0.468 nan 8.240 nan 0.000 0.422 127 S N -0.506 115.108 115.700 -0.143 0.000 2.629 127 S HA 0.146 4.616 4.470 0.000 0.000 0.236 127 S C 1.109 175.631 174.600 -0.128 0.000 1.010 127 S CA -0.237 57.901 58.200 -0.104 0.000 0.981 127 S CB 0.309 63.474 63.200 -0.057 0.000 0.919 127 S HN 0.005 nan 8.310 nan 0.000 0.514 128 L N 2.050 123.161 121.223 -0.188 0.000 2.554 128 L HA 0.497 4.837 4.340 0.000 0.000 0.226 128 L C 1.252 178.064 176.870 -0.096 0.000 1.137 128 L CA 0.835 55.574 54.840 -0.169 0.000 0.863 128 L CB -0.562 41.359 42.059 -0.230 0.000 0.985 128 L HN 0.655 nan 8.230 nan 0.000 0.451 129 G N -2.721 106.031 108.800 -0.080 0.000 2.451 129 G HA2 0.455 4.415 3.960 0.000 0.000 0.292 129 G HA3 0.455 4.415 3.960 0.000 0.000 0.292 129 G C -0.380 174.492 174.900 -0.047 0.000 1.427 129 G CA -0.310 44.758 45.100 -0.054 0.000 0.792 129 G HN 0.086 nan 8.290 nan 0.000 0.498 130 G N -0.757 108.022 108.800 -0.035 0.000 2.750 130 G HA2 0.447 4.407 3.960 0.000 0.000 0.250 130 G HA3 0.447 4.407 3.960 0.000 0.000 0.250 130 G C 0.467 175.347 174.900 -0.033 0.000 1.230 130 G CA 0.859 45.941 45.100 -0.030 0.000 0.883 130 G HN 1.988 nan 8.290 nan 0.000 0.573 131 D N -1.676 118.707 120.400 -0.029 0.000 2.916 131 D HA -0.190 4.450 4.640 0.000 0.000 0.211 131 D C 0.112 176.391 176.300 -0.036 0.000 1.260 131 D CA 1.161 55.144 54.000 -0.029 0.000 0.711 131 D CB -1.549 39.236 40.800 -0.024 0.000 0.915 131 D HN 0.862 nan 8.370 nan 0.000 0.391 132 E N -1.335 118.840 120.200 -0.042 0.000 2.346 132 E HA -0.099 4.251 4.350 0.000 0.000 0.200 132 E C 1.507 178.070 176.600 -0.063 0.000 1.331 132 E CA 0.016 56.385 56.400 -0.052 0.000 0.668 132 E CB -1.330 28.342 29.700 -0.047 0.000 1.157 132 E HN 0.860 nan 8.360 nan 0.000 0.393 133 G N 1.501 110.257 108.800 -0.074 0.000 3.475 133 G HA2 -0.282 3.678 3.960 0.000 0.000 0.670 133 G HA3 -0.282 3.678 3.960 0.000 0.000 0.670 133 G C 0.201 175.051 174.900 -0.082 0.000 0.911 133 G CA 0.775 45.821 45.100 -0.091 0.000 0.746 133 G HN 0.539 nan 8.290 nan 0.000 1.236 134 L N 0.628 121.790 121.223 -0.103 0.000 2.482 134 L HA 0.358 4.698 4.340 0.000 0.000 0.269 134 L C -1.107 175.721 176.870 -0.070 0.000 0.967 134 L CA -0.564 54.232 54.840 -0.074 0.000 0.851 134 L CB 1.488 43.509 42.059 -0.062 0.000 1.242 134 L HN 0.653 nan 8.230 nan 0.000 0.404 135 D N 5.734 126.107 120.400 -0.046 0.000 2.363 135 D HA 0.068 4.708 4.640 0.000 0.000 0.263 135 D C 1.210 177.520 176.300 0.016 0.000 1.258 135 D CA -0.133 53.850 54.000 -0.029 0.000 0.907 135 D CB 0.756 41.539 40.800 -0.028 0.000 1.107 135 D HN 0.679 nan 8.370 nan 0.000 0.495 136 I N 1.359 121.966 120.570 0.061 0.000 3.861 136 I HA 0.062 4.232 4.170 0.000 0.000 0.329 136 I C 1.351 177.623 176.117 0.257 0.000 1.321 136 I CA -0.204 61.181 61.300 0.142 0.000 1.126 136 I CB -0.013 38.096 38.000 0.181 0.000 1.018 136 I HN 0.184 nan 8.210 nan 0.000 0.407 137 T N -2.556 112.106 114.554 0.179 0.000 3.044 137 T HA 0.162 4.512 4.350 0.000 0.000 0.255 137 T C 0.991 175.784 174.700 0.156 0.000 1.073 137 T CA 0.236 62.461 62.100 0.209 0.000 1.125 137 T CB -0.043 68.805 68.868 -0.033 0.000 0.908 137 T HN 0.497 nan 8.240 nan 0.000 0.480 138 Q N 1.086 120.940 119.800 0.091 0.000 2.222 138 Q HA 0.389 4.729 4.340 0.000 0.000 0.211 138 Q C -0.457 175.584 176.000 0.069 0.000 1.013 138 Q CA -0.757 55.084 55.803 0.063 0.000 0.993 138 Q CB 0.426 29.184 28.738 0.033 0.000 1.151 138 Q HN 0.354 nan 8.270 nan 0.000 0.544 142 P HA 0.101 nan 4.420 nan 0.000 0.265 142 P C -2.476 174.828 177.300 0.006 0.000 1.193 142 P CA -0.703 62.402 63.100 0.007 0.000 0.765 142 P CB -0.559 31.143 31.700 0.004 0.000 0.823 143 P HA 0.063 nan 4.420 nan 0.000 0.265 143 P C 0.558 177.860 177.300 0.004 0.000 1.187 143 P CA 0.245 63.348 63.100 0.005 0.000 0.766 143 P CB 0.468 32.171 31.700 0.005 0.000 0.820 144 K N 0.310 120.711 120.400 0.003 0.000 2.374 144 K HA 0.273 4.593 4.320 0.000 0.000 0.202 144 K C 0.202 176.803 176.600 0.001 0.000 1.040 144 K CA -0.012 56.276 56.287 0.002 0.000 1.085 144 K CB 0.454 32.955 32.500 0.001 0.000 0.873 144 K HN 0.417 nan 8.250 nan 0.000 0.539 145 S N 0.000 115.701 115.700 0.002 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.201 58.200 0.001 0.000 1.107 145 S CB 0.000 63.201 63.200 0.001 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517