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 2d7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAHD ASKVRASGPG LNASGIPASL PVEFTIDARD AGEGLLTVQI DATA SEQUENCE LDPEGKPKKA NIRDNGDGTY TVSYLPDMSG RYTITIKYGG DEIPYSPFRI DATA SEQUENCE HALPTGDASS GPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.271 115.431 115.700 0.004 0.000 2.356 2 S HA -0.129 4.343 4.470 0.004 0.000 0.223 2 S C 0.542 175.145 174.600 0.006 0.000 1.032 2 S CA 1.027 59.230 58.200 0.004 0.000 1.005 2 S CB 0.355 63.557 63.200 0.003 0.000 0.867 2 S HN 0.050 8.362 8.310 0.003 0.000 0.449 3 S N 4.009 119.713 115.700 0.007 0.000 2.549 3 S HA -0.021 4.454 4.470 0.009 0.000 0.283 3 S C -0.872 173.736 174.600 0.013 0.000 1.320 3 S CA -0.047 58.158 58.200 0.009 0.000 1.058 3 S CB 0.643 63.847 63.200 0.008 0.000 0.882 3 S HN -0.338 7.976 8.310 0.006 0.000 0.498 4 G N 0.959 109.770 108.800 0.017 0.000 2.696 4 G HA2 0.281 4.256 3.960 0.025 0.000 0.295 4 G HA3 0.281 4.259 3.960 0.029 0.000 0.295 4 G C -1.006 173.914 174.900 0.034 0.000 1.398 4 G CA -0.487 44.629 45.100 0.026 0.000 0.920 4 G HN -0.150 8.149 8.290 0.015 0.000 0.492 5 S N 0.543 116.272 115.700 0.048 0.000 2.359 5 S HA -0.172 4.324 4.470 0.043 0.000 0.223 5 S C 0.999 175.640 174.600 0.068 0.000 1.039 5 S CA 1.344 59.581 58.200 0.061 0.000 1.042 5 S CB 0.286 63.535 63.200 0.080 0.000 0.915 5 S HN -0.036 8.303 8.310 0.049 0.000 0.439 6 S N -1.981 113.769 115.700 0.083 0.000 3.682 6 S HA -0.219 4.254 4.470 0.006 0.000 0.354 6 S C -0.373 174.246 174.600 0.031 0.000 1.034 6 S CA -0.042 58.178 58.200 0.034 0.000 1.084 6 S CB -0.327 62.880 63.200 0.012 0.000 0.903 6 S HN 0.120 8.494 8.310 0.107 0.000 0.470 7 G N -0.929 107.949 108.800 0.129 0.000 2.583 7 G HA2 0.010 4.030 3.960 0.100 0.000 0.275 7 G HA3 0.010 4.146 3.960 0.293 0.000 0.275 7 G C -1.020 173.906 174.900 0.044 0.000 1.342 7 G CA -0.563 44.631 45.100 0.156 0.000 1.030 7 G HN -0.129 8.310 8.290 0.261 0.008 0.520 8 A N 2.745 125.637 122.820 0.120 0.000 3.016 8 A HA 0.226 4.526 4.320 -0.034 0.000 0.303 8 A C -1.619 176.049 177.584 0.140 0.000 1.507 8 A CA -0.304 51.766 52.037 0.055 0.000 1.196 8 A CB -0.999 18.038 19.000 0.062 0.000 1.169 8 A HN 0.234 8.485 8.150 0.169 0.000 0.544 9 H N 0.484 119.606 119.070 0.088 0.000 3.012 9 H HA 0.379 5.005 4.556 0.116 0.000 0.367 9 H C -2.700 172.675 175.328 0.078 0.000 1.211 9 H CA -1.096 55.029 56.048 0.127 0.000 1.139 9 H CB 2.598 32.514 29.762 0.256 0.000 1.838 9 H HN -0.553 7.479 8.280 -0.414 0.000 0.550 10 D N 1.436 121.905 120.400 0.113 0.000 2.476 10 D HA 0.263 4.919 4.640 0.026 0.000 0.251 10 D C -0.115 176.183 176.300 -0.003 0.000 1.291 10 D CA 0.073 54.092 54.000 0.032 0.000 0.939 10 D CB 2.222 43.020 40.800 -0.005 0.000 1.221 10 D HN -0.336 7.990 8.370 0.114 0.112 0.567 11 A N 4.366 127.223 122.820 0.061 0.000 2.019 11 A HA -0.289 3.959 4.320 -0.119 0.000 0.219 11 A C 0.692 178.289 177.584 0.021 0.000 1.164 11 A CA 2.952 54.999 52.037 0.016 0.000 0.644 11 A CB 0.006 19.074 19.000 0.114 0.000 0.805 11 A HN 0.447 8.677 8.150 0.133 0.000 0.449 12 S N -4.996 110.733 115.700 0.047 0.000 2.465 12 S HA -0.335 4.229 4.470 0.157 0.000 0.241 12 S C 0.738 175.383 174.600 0.075 0.000 1.000 12 S CA 1.950 60.203 58.200 0.088 0.000 0.964 12 S CB -1.123 62.110 63.200 0.055 0.000 0.763 12 S HN 0.112 8.415 8.310 0.040 0.031 0.512 13 K N -1.038 119.364 120.400 0.003 0.000 2.476 13 K HA 0.104 4.433 4.320 0.015 0.000 0.196 13 K C -0.849 175.719 176.600 -0.054 0.000 1.025 13 K CA -1.314 54.962 56.287 -0.018 0.000 1.138 13 K CB -0.338 32.138 32.500 -0.039 0.000 0.860 13 K HN -0.529 7.533 8.250 -0.024 0.174 0.515 14 V N 0.523 120.399 119.914 -0.063 0.000 2.383 14 V HA -0.050 4.017 4.120 -0.088 0.000 0.275 14 V C -0.900 175.123 176.094 -0.118 0.000 1.036 14 V CA -0.568 61.679 62.300 -0.089 0.000 0.889 14 V CB 0.210 31.973 31.823 -0.099 0.000 0.985 14 V HN -0.136 7.841 8.190 -0.022 0.200 0.459 15 R N 7.490 127.934 120.500 -0.093 0.000 2.346 15 R HA 0.167 4.335 4.340 -0.287 0.000 0.311 15 R C -1.721 174.509 176.300 -0.116 0.000 0.983 15 R CA -2.127 53.885 56.100 -0.146 0.000 0.880 15 R CB 2.031 32.295 30.300 -0.061 0.000 1.100 15 R HN -0.159 8.087 8.270 -0.041 0.000 0.453 16 A N 4.556 127.254 122.820 -0.202 0.000 2.291 16 A HA 0.436 4.723 4.320 -0.055 0.000 0.311 16 A C -1.160 176.336 177.584 -0.146 0.000 1.224 16 A CA -1.138 50.801 52.037 -0.162 0.000 0.821 16 A CB 1.108 19.927 19.000 -0.301 0.000 1.172 16 A HN 0.413 8.358 8.150 -0.341 0.000 0.494 17 S N 3.709 119.376 115.700 -0.055 0.000 2.541 17 S HA 0.375 4.807 4.470 -0.063 0.000 0.271 17 S C -1.425 173.191 174.600 0.027 0.000 1.133 17 S CA -1.258 56.924 58.200 -0.029 0.000 0.876 17 S CB 2.208 65.403 63.200 -0.008 0.000 1.105 17 S HN 0.006 8.322 8.310 0.010 0.000 0.470 18 G N -0.419 108.391 108.800 0.017 0.000 2.369 18 G HA2 -0.070 3.912 3.960 0.037 0.000 0.307 18 G HA3 -0.070 3.958 3.960 0.113 0.000 0.307 18 G C -2.901 172.022 174.900 0.038 0.000 1.327 18 G CA -0.203 44.929 45.100 0.054 0.000 0.963 18 G HN -0.114 8.169 8.290 -0.011 0.000 0.590 19 P HA 0.012 4.438 4.420 0.010 0.000 0.216 19 P C 1.190 178.517 177.300 0.046 0.000 1.153 19 P CA 1.384 64.499 63.100 0.026 0.000 0.844 19 P CB 0.509 32.212 31.700 0.005 0.000 0.787 20 G N -1.524 107.359 108.800 0.138 0.000 2.462 20 G HA2 -0.231 3.842 3.960 0.189 0.000 0.220 20 G HA3 -0.231 4.095 3.960 0.609 0.000 0.220 20 G C 0.142 175.064 174.900 0.037 0.000 1.121 20 G CA 1.904 47.161 45.100 0.262 0.000 0.758 20 G HN -0.122 8.276 8.290 0.179 0.000 0.559 21 L N -2.383 118.760 121.223 -0.133 0.000 2.912 21 L HA 0.025 4.116 4.340 -0.414 0.000 0.240 21 L C -1.321 175.447 176.870 -0.170 0.000 1.262 21 L CA -1.560 53.072 54.840 -0.346 0.000 1.058 21 L CB -1.337 40.357 42.059 -0.609 0.000 1.383 21 L HN -0.573 7.613 8.230 -0.026 0.028 0.512 22 N N 0.682 119.346 118.700 -0.060 0.000 2.431 22 N HA -0.129 4.599 4.740 -0.020 0.000 0.265 22 N C -0.058 175.459 175.510 0.012 0.000 1.184 22 N CA 0.041 53.082 53.050 -0.015 0.000 0.943 22 N CB 1.460 39.951 38.487 0.007 0.000 1.080 22 N HN -0.635 7.566 8.380 -0.031 0.161 0.477 23 A N 6.256 129.090 122.820 0.024 0.000 2.067 23 A HA 0.134 4.499 4.320 0.075 0.000 0.217 23 A C 0.428 178.046 177.584 0.057 0.000 1.156 23 A CA 1.581 53.653 52.037 0.058 0.000 0.683 23 A CB -0.106 18.936 19.000 0.070 0.000 0.808 23 A HN 0.441 8.599 8.150 0.014 0.000 0.455 24 S N -2.710 113.013 115.700 0.037 0.000 2.489 24 S HA -0.078 4.404 4.470 0.020 0.000 0.228 24 S C 0.025 174.637 174.600 0.020 0.000 0.995 24 S CA 1.055 59.269 58.200 0.023 0.000 0.934 24 S CB 0.368 63.576 63.200 0.013 0.000 0.771 24 S HN -0.196 8.236 8.310 0.029 -0.105 0.522 25 G N 0.509 109.338 108.800 0.048 0.000 3.014 25 G HA2 -0.255 3.984 3.960 0.133 0.000 0.683 25 G HA3 -0.255 3.726 3.960 0.035 0.000 0.683 25 G C -2.161 172.771 174.900 0.054 0.000 1.271 25 G CA -0.529 44.612 45.100 0.069 0.000 0.843 25 G HN -0.947 7.219 8.290 0.051 0.155 0.612 26 I N -2.133 118.481 120.570 0.073 0.000 2.525 26 I HA 0.554 4.735 4.170 0.020 0.000 0.301 26 I C -2.147 173.992 176.117 0.036 0.000 0.992 26 I CA -3.639 57.684 61.300 0.037 0.000 1.162 26 I CB 2.051 40.065 38.000 0.025 0.000 1.332 26 I HN 0.668 8.945 8.210 0.113 0.000 0.458 27 P HA 0.146 4.747 4.420 0.025 -0.165 0.269 27 P C -0.759 176.540 177.300 -0.001 0.000 1.252 27 P CA -0.852 62.253 63.100 0.008 0.000 0.780 27 P CB -0.954 30.742 31.700 -0.008 0.000 0.829 28 A N 4.463 127.303 122.820 0.032 0.000 2.409 28 A HA -0.193 4.131 4.320 0.007 0.000 0.246 28 A C 0.336 177.929 177.584 0.015 0.000 1.099 28 A CA 0.018 52.076 52.037 0.035 0.000 0.789 28 A CB 0.875 19.932 19.000 0.096 0.000 1.053 28 A HN 0.508 8.574 8.150 0.056 0.117 0.503 29 S N -4.247 111.463 115.700 0.016 0.000 3.698 29 S HA -0.482 3.998 4.470 0.016 0.000 0.338 29 S C -1.675 172.913 174.600 -0.020 0.000 1.089 29 S CA 0.998 59.203 58.200 0.008 0.000 0.991 29 S CB -1.069 62.143 63.200 0.020 0.000 0.909 29 S HN 0.137 8.464 8.310 0.028 0.000 0.485 30 L N -2.683 118.508 121.223 -0.053 0.000 2.513 30 L HA 0.424 4.729 4.340 -0.059 0.000 0.261 30 L C -2.646 174.139 176.870 -0.141 0.000 0.945 30 L CA -2.502 52.291 54.840 -0.078 0.000 0.848 30 L CB 4.188 46.206 42.059 -0.068 0.000 1.334 30 L HN -0.719 7.457 8.230 -0.065 0.015 0.407 31 P HA 0.124 4.559 4.420 -0.214 -0.142 0.269 31 P C -1.681 175.480 177.300 -0.233 0.000 1.263 31 P CA -0.343 62.650 63.100 -0.178 0.000 0.813 31 P CB -0.672 30.963 31.700 -0.108 0.000 0.868 32 V N 5.351 125.014 119.914 -0.418 0.000 2.581 32 V HA 0.320 4.306 4.120 -0.223 0.000 0.303 32 V C -2.615 173.265 176.094 -0.356 0.000 1.041 32 V CA -2.762 59.305 62.300 -0.388 0.000 0.907 32 V CB 4.056 35.615 31.823 -0.440 0.000 0.994 32 V HN 0.652 8.480 8.190 -0.603 0.000 0.442 33 E N 5.217 125.343 120.200 -0.124 0.000 2.290 33 E HA 0.694 5.132 4.350 -0.014 -0.097 0.274 33 E C -1.235 175.389 176.600 0.039 0.000 0.889 33 E CA -1.609 54.754 56.400 -0.062 0.000 0.760 33 E CB 3.149 32.770 29.700 -0.131 0.000 1.206 33 E HN -0.246 8.058 8.360 -0.094 0.000 0.419 34 F N 0.358 120.324 119.950 0.027 0.000 2.452 34 F HA 0.864 5.379 4.527 -0.020 0.000 0.353 34 F C -0.832 174.972 175.800 0.006 0.000 1.089 34 F CA -3.207 54.792 58.000 -0.001 0.000 1.080 34 F CB 1.396 40.383 39.000 -0.021 0.000 1.399 34 F HN 0.546 8.548 8.300 -0.497 0.000 0.492 35 T N 1.123 115.782 114.554 0.176 0.000 2.937 35 T HA 0.410 4.901 4.350 -0.007 -0.144 0.297 35 T C -1.270 173.527 174.700 0.161 0.000 0.991 35 T CA 0.121 62.270 62.100 0.081 0.000 0.990 35 T CB 2.487 71.379 68.868 0.041 0.000 0.991 35 T HN 0.310 8.724 8.240 0.289 0.000 0.440 36 I N 7.643 128.322 120.570 0.181 0.000 2.313 36 I HA 0.459 4.911 4.170 0.151 -0.192 0.286 36 I C -0.817 175.422 176.117 0.203 0.000 1.091 36 I CA -2.475 58.943 61.300 0.197 0.000 1.216 36 I CB -0.900 37.232 38.000 0.220 0.000 1.434 36 I HN 0.740 8.928 8.210 0.156 0.115 0.487 37 D N 8.886 129.353 120.400 0.112 0.000 2.402 37 D HA 0.019 4.722 4.640 0.105 0.000 0.235 37 D C -1.578 174.772 176.300 0.083 0.000 1.226 37 D CA 0.226 54.279 54.000 0.089 0.000 0.918 37 D CB -0.602 40.222 40.800 0.040 0.000 1.043 37 D HN -0.110 8.305 8.370 0.076 0.000 0.506 38 A N 3.692 126.601 122.820 0.147 0.000 2.332 38 A HA 0.598 5.055 4.320 0.022 -0.124 0.300 38 A C -1.618 176.028 177.584 0.104 0.000 1.153 38 A CA -1.342 50.747 52.037 0.087 0.000 0.764 38 A CB 2.747 21.763 19.000 0.027 0.000 1.174 38 A HN -0.596 7.698 8.150 0.240 0.000 0.467 39 R N 3.535 124.060 120.500 0.043 0.000 2.062 39 R HA -0.070 4.305 4.340 0.057 0.000 0.218 39 R C 1.071 177.396 176.300 0.041 0.000 1.161 39 R CA 2.073 58.199 56.100 0.043 0.000 0.994 39 R CB 0.586 30.901 30.300 0.025 0.000 0.888 39 R HN 0.459 8.741 8.270 0.019 0.000 0.442 40 D N -1.027 119.380 120.400 0.012 0.000 2.587 40 D HA 0.120 4.784 4.640 0.039 0.000 0.233 40 D C 0.058 176.336 176.300 -0.037 0.000 1.213 40 D CA -0.437 53.570 54.000 0.012 0.000 0.827 40 D CB -0.118 40.689 40.800 0.013 0.000 1.006 40 D HN 0.392 8.762 8.370 0.001 0.000 0.490 41 A N -1.708 121.033 122.820 -0.131 0.000 2.172 41 A HA -0.064 4.216 4.320 -0.379 -0.187 0.216 41 A C 0.006 177.394 177.584 -0.326 0.000 1.154 41 A CA 0.955 52.706 52.037 -0.476 0.000 0.701 41 A CB 0.272 18.689 19.000 -0.973 0.000 0.789 41 A HN -0.015 8.001 8.150 -0.070 0.092 0.465 42 G N -3.598 105.269 108.800 0.112 0.000 2.497 42 G HA2 -0.255 3.949 3.960 0.248 0.000 0.686 42 G HA3 -0.255 4.041 3.960 0.560 0.000 0.686 42 G C -0.976 174.176 174.900 0.421 0.000 1.288 42 G CA -0.732 44.591 45.100 0.370 0.000 0.899 42 G HN -0.894 7.374 8.290 0.080 0.070 0.608 43 E N 1.562 121.926 120.200 0.273 0.000 2.368 43 E HA 0.075 4.532 4.350 0.180 0.000 0.283 43 E C -0.566 176.074 176.600 0.066 0.000 1.476 43 E CA -0.727 55.772 56.400 0.165 0.000 1.786 43 E CB -0.776 28.993 29.700 0.115 0.000 1.518 43 E HN 0.111 8.627 8.360 0.261 0.000 0.456 44 G N -0.166 108.613 108.800 -0.036 0.000 3.211 44 G HA2 0.244 4.094 3.960 -0.183 0.000 0.167 44 G HA3 0.244 3.919 3.960 -0.474 0.000 0.167 44 G C -2.170 172.468 174.900 -0.436 0.000 1.212 44 G CA -0.402 44.517 45.100 -0.302 0.000 0.928 44 G HN -0.573 7.700 8.290 0.103 0.078 0.607 45 L N -2.628 118.249 121.223 -0.577 0.000 2.381 45 L HA 0.518 4.643 4.340 -0.358 0.000 0.274 45 L C -1.330 175.181 176.870 -0.598 0.000 0.988 45 L CA -0.478 54.089 54.840 -0.454 0.000 0.824 45 L CB 2.228 44.143 42.059 -0.240 0.000 1.263 45 L HN -0.152 7.722 8.230 -0.592 0.000 0.410 46 L N 5.644 126.560 121.223 -0.511 0.000 2.417 46 L HA 0.375 4.628 4.340 -0.332 -0.113 0.268 46 L C -0.131 176.636 176.870 -0.171 0.000 1.158 46 L CA 0.249 54.886 54.840 -0.339 0.000 0.819 46 L CB 1.399 43.239 42.059 -0.364 0.000 1.112 46 L HN 0.395 8.372 8.230 -0.423 0.000 0.458 47 T N 3.307 117.813 114.554 -0.081 0.000 2.916 47 T HA 0.298 4.628 4.350 -0.034 0.000 0.298 47 T C -1.762 172.958 174.700 0.033 0.000 1.031 47 T CA -1.221 60.861 62.100 -0.030 0.000 0.993 47 T CB 2.492 71.337 68.868 -0.040 0.000 1.045 47 T HN 0.550 8.763 8.240 -0.046 0.000 0.454 48 V N 3.573 123.518 119.914 0.053 0.000 2.709 48 V HA 0.419 4.743 4.120 0.110 -0.138 0.308 48 V C -1.312 174.823 176.094 0.069 0.000 1.062 48 V CA -0.970 61.389 62.300 0.100 0.000 0.901 48 V CB 3.410 35.342 31.823 0.182 0.000 1.003 48 V HN 0.263 8.473 8.190 0.034 0.000 0.425 49 Q N 6.331 126.166 119.800 0.057 0.000 2.289 49 Q HA 0.386 4.747 4.340 0.035 0.000 0.270 49 Q C -1.945 174.063 176.000 0.015 0.000 1.038 49 Q CA -1.127 54.697 55.803 0.033 0.000 0.812 49 Q CB 4.157 32.910 28.738 0.025 0.000 1.300 49 Q HN 0.201 8.511 8.270 0.067 0.000 0.427 50 I N 4.918 125.492 120.570 0.007 0.000 2.465 50 I HA 0.410 4.755 4.170 -0.006 -0.178 0.291 50 I C -1.626 174.525 176.117 0.056 0.000 1.014 50 I CA -1.637 59.664 61.300 0.001 0.000 1.093 50 I CB 2.832 40.775 38.000 -0.095 0.000 1.267 50 I HN 0.438 8.660 8.210 0.020 0.000 0.431 51 L N 6.061 127.320 121.223 0.060 0.000 2.316 51 L HA 0.756 5.293 4.340 0.025 -0.182 0.280 51 L C 0.037 176.868 176.870 -0.065 0.000 1.006 51 L CA -1.829 53.019 54.840 0.014 0.000 0.836 51 L CB 1.062 43.109 42.059 -0.019 0.000 1.221 51 L HN 0.276 8.542 8.230 0.059 0.000 0.418 52 D N 4.463 124.808 120.400 -0.091 0.000 2.405 52 D HA -0.120 4.006 4.640 -0.857 0.000 0.232 52 D C -0.464 175.515 176.300 -0.535 0.000 1.240 52 D CA 0.002 53.755 54.000 -0.413 0.000 0.881 52 D CB -0.395 40.310 40.800 -0.158 0.000 1.222 52 D HN -0.061 8.314 8.370 0.008 0.000 0.482 53 P HA -0.014 4.324 4.420 -0.405 -0.162 0.244 53 P C -1.000 176.154 177.300 -0.242 0.000 1.211 53 P CA 1.069 63.895 63.100 -0.456 0.000 0.760 53 P CB 0.103 31.538 31.700 -0.442 0.000 0.961 54 E N -2.922 117.158 120.200 -0.199 0.000 2.330 54 E HA 0.085 4.375 4.350 -0.101 0.000 0.200 54 E C 0.458 177.005 176.600 -0.089 0.000 0.922 54 E CA 0.229 56.561 56.400 -0.114 0.000 0.935 54 E CB 1.257 30.908 29.700 -0.082 0.000 0.917 54 E HN -0.465 7.627 8.360 -0.237 0.126 0.491 55 G N -1.408 107.334 108.800 -0.096 0.000 2.247 55 G HA2 -0.201 3.717 3.960 -0.069 0.000 0.111 55 G HA3 -0.201 3.726 3.960 -0.054 0.000 0.111 55 G C -1.043 173.830 174.900 -0.044 0.000 1.045 55 G CA -0.105 44.956 45.100 -0.065 0.000 0.715 55 G HN -0.631 7.707 8.290 -0.127 -0.124 0.485 56 K N -1.102 119.272 120.400 -0.043 0.000 2.435 56 K HA 0.577 4.888 4.320 -0.014 0.000 0.251 56 K C -2.878 173.720 176.600 -0.002 0.000 0.954 56 K CA -3.582 52.694 56.287 -0.018 0.000 0.820 56 K CB 2.078 34.572 32.500 -0.011 0.000 1.292 56 K HN 0.107 8.557 8.250 -0.065 -0.239 0.436 57 P HA 0.062 4.495 4.420 0.022 0.000 0.271 57 P C -0.947 176.378 177.300 0.042 0.000 1.216 57 P CA -0.402 62.712 63.100 0.022 0.000 0.771 57 P CB 0.580 32.290 31.700 0.017 0.000 0.864 58 K N 2.720 123.156 120.400 0.060 0.000 2.393 58 K HA 0.302 4.674 4.320 0.087 0.000 0.241 58 K C -0.184 176.459 176.600 0.073 0.000 1.055 58 K CA -2.652 53.687 56.287 0.087 0.000 0.951 58 K CB 2.133 34.715 32.500 0.137 0.000 1.285 58 K HN 0.251 8.533 8.250 0.053 0.000 0.500 59 K N 1.014 121.467 120.400 0.088 0.000 2.339 59 K HA 0.190 4.546 4.320 0.061 0.000 0.264 59 K C -1.515 175.146 176.600 0.101 0.000 0.986 59 K CA -0.908 55.425 56.287 0.077 0.000 0.866 59 K CB 0.783 33.324 32.500 0.067 0.000 1.103 59 K HN 0.334 8.649 8.250 0.108 0.000 0.441 60 A N 4.591 127.462 122.820 0.086 0.000 2.380 60 A HA 0.523 4.940 4.320 0.162 0.000 0.315 60 A C -1.351 176.276 177.584 0.071 0.000 1.101 60 A CA -1.379 50.723 52.037 0.108 0.000 0.771 60 A CB 2.635 21.696 19.000 0.102 0.000 1.287 60 A HN 0.279 8.468 8.150 0.065 0.000 0.436 61 N N 0.282 119.018 118.700 0.060 0.000 2.314 61 N HA 0.389 5.142 4.740 0.021 0.000 0.304 61 N C -1.741 173.761 175.510 -0.013 0.000 1.073 61 N CA -0.316 52.746 53.050 0.019 0.000 0.822 61 N CB 3.284 41.776 38.487 0.008 0.000 1.280 61 N HN 0.241 8.673 8.380 0.087 0.000 0.489 62 I N 0.331 120.897 120.570 -0.007 0.000 2.569 62 I HA 0.477 4.766 4.170 -0.048 -0.148 0.296 62 I C -1.009 175.115 176.117 0.012 0.000 1.028 62 I CA -1.172 60.124 61.300 -0.008 0.000 1.082 62 I CB 3.342 41.351 38.000 0.016 0.000 1.264 62 I HN 0.336 8.549 8.210 0.004 0.000 0.429 63 R N 5.800 126.313 120.500 0.023 0.000 2.807 63 R HA 0.487 4.841 4.340 0.023 0.000 0.276 63 R C -2.019 174.326 176.300 0.074 0.000 0.979 63 R CA -1.825 54.291 56.100 0.026 0.000 0.928 63 R CB 4.160 34.450 30.300 -0.016 0.000 1.191 63 R HN 0.854 9.133 8.270 0.014 0.000 0.471 64 D N 2.086 122.506 120.400 0.032 0.000 2.280 64 D HA 0.178 4.800 4.640 -0.030 0.000 0.236 64 D C -0.627 175.599 176.300 -0.123 0.000 1.082 64 D CA -0.775 53.207 54.000 -0.029 0.000 0.834 64 D CB 0.749 41.555 40.800 0.011 0.000 1.100 64 D HN 0.217 8.596 8.370 0.015 0.000 0.486 65 N N 3.271 121.823 118.700 -0.247 0.000 2.305 65 N HA -0.044 4.622 4.740 -0.123 0.000 0.179 65 N C 1.269 176.671 175.510 -0.181 0.000 1.019 65 N CA 0.857 53.792 53.050 -0.191 0.000 0.869 65 N CB 0.922 39.290 38.487 -0.198 0.000 1.000 65 N HN 0.162 8.285 8.380 -0.428 0.000 0.431 66 G N -0.897 107.748 108.800 -0.258 0.000 2.253 66 G HA2 -0.406 3.455 3.960 -0.165 0.000 0.251 66 G HA3 -0.406 3.487 3.960 -0.111 0.000 0.251 66 G C -0.346 174.475 174.900 -0.132 0.000 0.998 66 G CA 0.470 45.470 45.100 -0.165 0.000 0.621 66 G HN -0.004 8.032 8.290 -0.425 0.000 0.524 67 D N 1.882 122.199 120.400 -0.138 0.000 2.413 67 D HA -0.003 4.598 4.640 -0.065 0.000 0.237 67 D C 0.312 176.560 176.300 -0.086 0.000 1.171 67 D CA -1.218 52.728 54.000 -0.090 0.000 0.839 67 D CB -0.722 40.035 40.800 -0.072 0.000 0.950 67 D HN 0.071 8.231 8.370 -0.165 0.111 0.499 68 G N -3.127 105.602 108.800 -0.118 0.000 2.137 68 G HA2 -0.288 3.655 3.960 -0.028 0.000 0.237 68 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.237 68 G C -1.879 172.987 174.900 -0.056 0.000 1.002 68 G CA 0.229 45.293 45.100 -0.060 0.000 0.702 68 G HN -0.030 8.038 8.290 -0.163 0.125 0.515 69 T N -6.951 107.469 114.554 -0.222 0.000 2.754 69 T HA 0.444 5.078 4.350 0.144 -0.198 0.296 69 T C -2.205 172.232 174.700 -0.438 0.000 1.205 69 T CA -2.124 59.911 62.100 -0.108 0.000 1.009 69 T CB 2.696 71.544 68.868 -0.034 0.000 1.368 69 T HN -0.798 7.203 8.240 -0.349 0.029 0.509 70 Y N -4.757 115.551 120.300 0.012 0.000 2.625 70 Y HA 0.303 4.847 4.550 -0.010 0.000 0.338 70 Y C -1.005 174.863 175.900 -0.054 0.000 1.123 70 Y CA -0.914 57.183 58.100 -0.005 0.000 1.046 70 Y CB 4.596 43.073 38.460 0.028 0.000 1.299 70 Y HN 0.032 8.352 8.280 0.233 0.100 0.464 71 T N 2.892 117.479 114.554 0.054 0.000 2.886 71 T HA 0.418 4.819 4.350 -0.149 -0.141 0.292 71 T C -1.927 172.637 174.700 -0.227 0.000 1.012 71 T CA -0.389 61.645 62.100 -0.109 0.000 0.982 71 T CB 2.434 71.247 68.868 -0.093 0.000 1.018 71 T HN 0.211 8.509 8.240 0.096 0.000 0.451 72 V N 6.359 125.945 119.914 -0.547 0.000 2.709 72 V HA 0.806 4.936 4.120 -0.300 -0.190 0.308 72 V C -1.903 173.887 176.094 -0.507 0.000 1.062 72 V CA -1.620 60.310 62.300 -0.617 0.000 0.901 72 V CB 3.989 35.223 31.823 -0.981 0.000 1.003 72 V HN 0.309 8.080 8.190 -0.698 0.000 0.425 73 S N 3.789 119.389 115.700 -0.167 0.000 2.542 73 S HA 0.768 5.338 4.470 -0.071 -0.142 0.293 73 S C -1.622 173.058 174.600 0.134 0.000 1.089 73 S CA -2.127 56.045 58.200 -0.046 0.000 0.961 73 S CB 3.068 66.222 63.200 -0.076 0.000 1.062 73 S HN 0.301 8.543 8.310 -0.114 0.000 0.483 74 Y N -2.451 117.849 120.300 -0.001 0.000 2.624 74 Y HA 0.421 4.975 4.550 0.007 0.000 0.334 74 Y C -3.379 172.512 175.900 -0.015 0.000 1.155 74 Y CA -1.300 56.806 58.100 0.011 0.000 1.046 74 Y CB 2.718 41.209 38.460 0.051 0.000 1.316 74 Y HN 1.024 9.064 8.280 -0.220 0.108 0.457 75 L N 1.530 122.791 121.223 0.063 0.000 2.366 75 L HA 0.711 4.931 4.340 -0.200 0.000 0.266 75 L C -1.894 175.019 176.870 0.070 0.000 1.010 75 L CA -3.333 51.484 54.840 -0.038 0.000 0.879 75 L CB 3.439 45.488 42.059 -0.015 0.000 1.228 75 L HN 0.696 9.045 8.230 0.198 0.000 0.439 76 P HA 0.072 4.504 4.420 0.020 0.000 0.259 76 P C -0.063 177.291 177.300 0.091 0.000 1.635 76 P CA -0.222 62.854 63.100 -0.041 0.000 1.199 76 P CB -0.737 30.729 31.700 -0.390 0.000 1.850 77 D N 4.498 124.985 120.400 0.146 0.000 2.127 77 D HA -0.372 4.316 4.640 0.081 0.000 0.190 77 D C 0.277 176.673 176.300 0.160 0.000 1.000 77 D CA 2.973 57.047 54.000 0.125 0.000 0.839 77 D CB 0.105 40.971 40.800 0.110 0.000 0.955 77 D HN 0.138 8.577 8.370 0.158 0.025 0.446 78 M N -3.209 116.539 119.600 0.248 0.000 2.114 78 M HA 0.045 4.608 4.480 0.138 0.000 0.293 78 M C -1.376 175.116 176.300 0.319 0.000 1.201 78 M CA -0.893 54.536 55.300 0.214 0.000 1.107 78 M CB 1.342 34.015 32.600 0.121 0.000 1.405 78 M HN -0.517 7.957 8.290 0.307 0.000 0.486 79 S N -2.146 113.677 115.700 0.205 0.000 2.566 79 S HA 0.156 4.846 4.470 0.367 0.000 0.298 79 S C -0.749 173.928 174.600 0.128 0.000 1.083 79 S CA -1.189 57.151 58.200 0.234 0.000 0.978 79 S CB 2.140 65.434 63.200 0.158 0.000 1.073 79 S HN 0.068 8.450 8.310 0.119 0.000 0.491 80 G N 1.339 110.219 108.800 0.135 0.000 2.270 80 G HA2 -0.183 3.686 3.960 -0.151 0.000 0.268 80 G HA3 -0.183 3.687 3.960 -0.149 0.000 0.268 80 G C -2.326 172.416 174.900 -0.264 0.000 1.312 80 G CA -0.081 44.946 45.100 -0.121 0.000 1.050 80 G HN -0.300 8.144 8.290 0.256 0.000 0.474 81 R N 2.616 122.880 120.500 -0.392 0.000 2.248 81 R HA 0.419 4.821 4.340 -0.257 -0.216 0.337 81 R C -0.576 175.631 176.300 -0.154 0.000 1.085 81 R CA -0.239 55.698 56.100 -0.273 0.000 0.934 81 R CB 0.179 30.337 30.300 -0.238 0.000 1.034 81 R HN 0.215 8.272 8.270 -0.356 0.000 0.465 82 Y N 7.103 127.350 120.300 -0.088 0.000 2.310 82 Y HA 0.189 4.821 4.550 -0.057 -0.117 0.326 82 Y C 0.050 175.918 175.900 -0.053 0.000 1.151 82 Y CA -0.113 57.952 58.100 -0.060 0.000 1.195 82 Y CB 2.257 40.687 38.460 -0.051 0.000 1.210 82 Y HN 0.788 9.123 8.280 0.254 0.098 0.483 83 T N 6.054 120.644 114.554 0.061 0.000 2.832 83 T HA 0.223 4.599 4.350 0.044 0.000 0.313 83 T C -0.996 173.728 174.700 0.039 0.000 1.035 83 T CA 0.312 62.432 62.100 0.034 0.000 0.950 83 T CB -0.032 68.832 68.868 -0.007 0.000 0.984 83 T HN 0.128 8.378 8.240 0.017 0.000 0.486 84 I N 9.570 130.168 120.570 0.048 0.000 2.297 84 I HA 0.446 4.836 4.170 -0.008 -0.224 0.291 84 I C -0.661 175.501 176.117 0.075 0.000 1.033 84 I CA -0.919 60.395 61.300 0.024 0.000 1.253 84 I CB 0.401 38.368 38.000 -0.055 0.000 1.396 84 I HN -0.090 8.167 8.210 0.078 0.000 0.476 85 T N 10.888 125.471 114.554 0.048 0.000 2.743 85 T HA 0.334 4.703 4.350 0.031 0.000 0.292 85 T C -1.182 173.559 174.700 0.070 0.000 0.972 85 T CA -0.244 61.882 62.100 0.043 0.000 0.967 85 T CB 0.563 69.443 68.868 0.019 0.000 0.926 85 T HN 0.822 8.979 8.240 0.032 0.102 0.459 86 I N 8.289 128.914 120.570 0.092 0.000 2.355 86 I HA 0.497 4.931 4.170 0.110 -0.198 0.288 86 I C -1.525 174.646 176.117 0.090 0.000 0.999 86 I CA -1.074 60.298 61.300 0.119 0.000 1.163 86 I CB 1.608 39.731 38.000 0.205 0.000 1.316 86 I HN 0.573 8.826 8.210 0.071 0.000 0.454 87 K N 5.308 125.753 120.400 0.075 0.000 2.318 87 K HA 0.462 4.970 4.320 0.093 -0.132 0.249 87 K C -1.500 175.151 176.600 0.084 0.000 0.942 87 K CA -1.806 54.524 56.287 0.072 0.000 0.808 87 K CB 4.262 36.780 32.500 0.031 0.000 1.189 87 K HN 0.157 8.444 8.250 0.062 0.000 0.428 88 Y N 3.999 124.276 120.300 -0.039 0.000 2.328 88 Y HA -0.014 4.463 4.550 -0.121 0.000 0.336 88 Y C 0.770 176.544 175.900 -0.209 0.000 0.960 88 Y CA -0.428 57.614 58.100 -0.096 0.000 1.134 88 Y CB 2.167 40.600 38.460 -0.045 0.000 1.166 88 Y HN 0.490 8.750 8.280 0.193 0.136 0.464 89 G N 8.149 116.606 108.800 -0.571 0.000 2.380 89 G HA2 -0.410 3.280 3.960 -0.450 0.000 0.298 89 G HA3 -0.410 3.062 3.960 -0.814 0.000 0.298 89 G C -0.598 174.076 174.900 -0.376 0.000 0.989 89 G CA 1.118 45.876 45.100 -0.571 0.000 0.836 89 G HN 0.655 8.410 8.290 -0.716 0.106 0.511 90 G N -3.388 105.315 108.800 -0.160 0.000 2.215 90 G HA2 -0.329 3.619 3.960 -0.019 0.000 0.198 90 G HA3 -0.329 3.622 3.960 -0.014 0.000 0.198 90 G C -1.780 173.176 174.900 0.094 0.000 1.047 90 G CA -0.398 44.689 45.100 -0.023 0.000 0.747 90 G HN 0.267 8.417 8.290 -0.148 0.051 0.495 91 D N -0.889 119.583 120.400 0.119 0.000 2.478 91 D HA 0.136 4.862 4.640 0.143 0.000 0.240 91 D C -1.395 174.985 176.300 0.134 0.000 1.364 91 D CA -0.390 53.718 54.000 0.180 0.000 0.987 91 D CB 2.437 43.440 40.800 0.338 0.000 1.328 91 D HN -0.828 7.575 8.370 0.073 0.010 0.584 92 E N 6.168 126.416 120.200 0.079 0.000 2.351 92 E HA -0.087 4.469 4.350 0.060 -0.170 0.266 92 E C 0.407 177.037 176.600 0.051 0.000 1.031 92 E CA 0.256 56.687 56.400 0.052 0.000 0.911 92 E CB 0.379 30.088 29.700 0.015 0.000 0.986 92 E HN 0.253 8.653 8.360 0.066 0.000 0.446 93 I N 2.602 123.209 120.570 0.062 0.000 2.948 93 I HA 0.095 4.325 4.170 0.101 0.000 0.290 93 I C -0.159 175.983 176.117 0.041 0.000 1.226 93 I CA -0.977 60.375 61.300 0.086 0.000 1.413 93 I CB -0.686 37.390 38.000 0.127 0.000 1.352 93 I HN -0.255 7.997 8.210 0.070 0.000 0.597 94 P HA -0.064 4.297 4.420 -0.097 0.000 0.239 94 P C -1.137 176.008 177.300 -0.258 0.000 1.184 94 P CA 1.568 64.616 63.100 -0.087 0.000 0.760 94 P CB -0.130 31.502 31.700 -0.113 0.000 0.884 95 Y N -4.159 115.973 120.300 -0.281 0.000 2.507 95 Y HA 0.099 4.448 4.550 -0.334 0.000 0.263 95 Y C -0.374 174.961 175.900 -0.942 0.000 1.093 95 Y CA 0.262 58.038 58.100 -0.540 0.000 1.285 95 Y CB 0.378 38.530 38.460 -0.513 0.000 1.115 95 Y HN -0.440 7.819 8.280 0.154 0.114 0.533 96 S N 0.656 116.015 115.700 -0.569 0.000 2.610 96 S HA 0.151 4.318 4.470 -0.675 -0.102 0.273 96 S C -1.921 172.536 174.600 -0.238 0.000 1.274 96 S CA -2.500 55.421 58.200 -0.465 0.000 1.023 96 S CB 0.918 63.980 63.200 -0.230 0.000 0.962 96 S HN -0.837 7.173 8.310 -0.320 0.108 0.523 97 P HA 0.035 4.498 4.420 -0.105 -0.106 0.271 97 P C -1.187 176.025 177.300 -0.147 0.000 1.216 97 P CA -0.392 62.634 63.100 -0.123 0.000 0.776 97 P CB 0.557 32.228 31.700 -0.049 0.000 0.881 98 F N 3.251 123.193 119.950 -0.014 0.000 2.404 98 F HA 0.082 4.615 4.527 0.009 0.000 0.359 98 F C 0.156 175.945 175.800 -0.020 0.000 1.134 98 F CA -0.679 57.308 58.000 -0.022 0.000 1.160 98 F CB 0.243 39.193 39.000 -0.082 0.000 1.186 98 F HN 0.257 8.613 8.300 0.093 0.000 0.526 99 R N 6.166 126.781 120.500 0.192 0.000 2.351 99 R HA 0.086 4.482 4.340 0.093 0.000 0.321 99 R C -1.023 175.360 176.300 0.138 0.000 1.182 99 R CA 0.207 56.381 56.100 0.123 0.000 1.011 99 R CB -0.792 29.559 30.300 0.086 0.000 1.048 99 R HN 0.168 8.548 8.270 0.183 0.000 0.490 100 I N 3.221 123.866 120.570 0.124 0.000 2.493 100 I HA 0.232 4.479 4.170 0.128 0.000 0.298 100 I C -1.396 174.821 176.117 0.167 0.000 0.998 100 I CA -2.686 58.690 61.300 0.128 0.000 1.137 100 I CB 1.962 40.008 38.000 0.076 0.000 1.310 100 I HN -0.426 7.854 8.210 0.118 0.000 0.445 101 H N 5.882 125.018 119.070 0.111 0.000 2.469 101 H HA 0.385 5.197 4.556 0.157 -0.162 0.342 101 H C -1.879 173.525 175.328 0.127 0.000 1.115 101 H CA -1.988 54.135 56.048 0.124 0.000 1.204 101 H CB 3.437 33.247 29.762 0.081 0.000 1.492 101 H HN 0.620 9.042 8.280 0.238 0.000 0.499 102 A N 6.311 129.360 122.820 0.382 0.000 2.273 102 A HA 0.957 5.624 4.320 0.199 -0.228 0.315 102 A C -1.444 176.317 177.584 0.294 0.000 1.256 102 A CA -1.996 50.212 52.037 0.285 0.000 0.851 102 A CB 1.901 21.065 19.000 0.273 0.000 1.172 102 A HN 0.746 8.950 8.150 0.288 0.119 0.508 103 L N 4.015 125.347 121.223 0.181 0.000 2.307 103 L HA 0.485 4.915 4.340 0.150 0.000 0.282 103 L C -1.352 175.570 176.870 0.086 0.000 1.051 103 L CA -2.993 51.919 54.840 0.119 0.000 0.804 103 L CB 0.910 42.999 42.059 0.050 0.000 1.197 103 L HN 0.630 8.840 8.230 0.138 0.103 0.431 104 P HA 0.147 4.605 4.420 0.063 0.000 0.270 104 P C -0.665 176.657 177.300 0.037 0.000 1.242 104 P CA -0.179 62.956 63.100 0.058 0.000 0.768 104 P CB 0.150 31.884 31.700 0.056 0.000 0.820 105 T N 2.488 117.059 114.554 0.029 0.000 3.287 105 T HA 0.030 4.390 4.350 0.016 0.000 0.253 105 T C 0.633 175.342 174.700 0.015 0.000 0.975 105 T CA -2.083 60.028 62.100 0.017 0.000 0.912 105 T CB 0.106 68.980 68.868 0.010 0.000 1.071 105 T HN -0.127 8.132 8.240 0.033 0.000 0.578 106 G N 1.290 110.101 108.800 0.019 0.000 2.699 106 G HA2 -0.403 3.568 3.960 0.018 0.000 0.351 106 G HA3 -0.403 3.565 3.960 0.013 0.000 0.351 106 G C -0.909 173.999 174.900 0.013 0.000 1.191 106 G CA 0.475 45.584 45.100 0.016 0.000 0.953 106 G HN -0.292 7.912 8.290 0.024 0.100 0.557 107 D N 4.104 124.510 120.400 0.009 0.000 2.308 107 D HA 0.008 4.652 4.640 0.008 0.000 0.251 107 D C -1.238 175.064 176.300 0.004 0.000 1.127 107 D CA 0.532 54.536 54.000 0.007 0.000 0.876 107 D CB 0.268 41.071 40.800 0.005 0.000 1.176 107 D HN 0.011 8.385 8.370 0.008 0.000 0.446 108 A N 3.201 126.023 122.820 0.003 0.000 2.385 108 A HA 0.281 4.599 4.320 -0.003 0.000 0.290 108 A C -1.093 176.490 177.584 -0.003 0.000 1.094 108 A CA -0.561 51.475 52.037 -0.001 0.000 0.729 108 A CB 1.852 20.852 19.000 -0.001 0.000 1.194 108 A HN 0.185 8.338 8.150 0.005 0.000 0.442 109 S N 2.312 118.008 115.700 -0.006 0.000 2.652 109 S HA 0.116 4.583 4.470 -0.004 0.000 0.270 109 S C -0.028 174.566 174.600 -0.010 0.000 1.243 109 S CA -0.371 57.825 58.200 -0.006 0.000 0.999 109 S CB 0.838 64.034 63.200 -0.007 0.000 0.973 109 S HN 0.065 8.371 8.310 -0.007 0.000 0.544 110 S N 0.115 115.810 115.700 -0.009 0.000 3.559 110 S HA -0.240 4.225 4.470 -0.009 0.000 0.369 110 S C -1.124 173.468 174.600 -0.014 0.000 0.987 110 S CA 0.851 59.044 58.200 -0.012 0.000 1.187 110 S CB -0.905 62.286 63.200 -0.015 0.000 0.914 110 S HN 0.430 8.736 8.310 -0.007 0.000 0.480 111 G N -2.052 106.742 108.800 -0.010 0.000 2.947 111 G HA2 0.313 4.264 3.960 -0.015 0.000 0.293 111 G HA3 0.313 4.266 3.960 -0.011 0.000 0.293 111 G C -3.340 171.559 174.900 -0.002 0.000 1.243 111 G CA -0.814 44.280 45.100 -0.010 0.000 0.802 111 G HN -0.253 8.032 8.290 -0.006 0.001 0.560 112 P HA 0.093 4.520 4.420 0.012 0.000 0.270 112 P C -1.419 175.888 177.300 0.013 0.000 1.242 112 P CA 0.098 63.205 63.100 0.012 0.000 0.768 112 P CB 0.138 31.851 31.700 0.021 0.000 0.820 113 S N 4.658 120.364 115.700 0.011 0.000 2.659 113 S HA 0.130 4.607 4.470 0.012 0.000 0.312 113 S C -0.381 174.226 174.600 0.012 0.000 1.114 113 S CA -0.627 57.579 58.200 0.011 0.000 1.063 113 S CB 1.298 64.502 63.200 0.007 0.000 0.996 113 S HN 0.128 8.445 8.310 0.011 0.000 0.478 114 S N 4.467 120.175 115.700 0.014 0.000 2.454 114 S HA 0.322 4.800 4.470 0.013 0.000 0.306 114 S C -0.213 174.394 174.600 0.011 0.000 1.100 114 S CA 0.104 58.312 58.200 0.014 0.000 1.087 114 S CB 0.577 63.787 63.200 0.016 0.000 1.019 114 S HN 0.395 8.714 8.310 0.015 0.000 0.480 115 G N 0.000 108.806 108.800 0.010 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 115 G CA 0.000 45.105 45.100 0.008 0.000 0.502 115 G HN 0.000 8.296 8.290 0.010 0.000 0.925