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 2kwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSTFKSEYP FEKRKAESER IADRFPNRIP VICEKAEKSD IPEIDKRKYL DATA SEQUENCE VPADLTVGQF VYVIRKRIML PPEKAIFIFV NDTLPPTAAL MSAIYQEHKD DATA SEQUENCE KDGFLYVTYS GENTFG 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 K N -0.210 120.178 120.400 -0.021 0.000 2.412 2 K HA 0.230 4.524 4.320 -0.043 0.000 0.201 2 K C -0.883 175.687 176.600 -0.049 0.000 1.275 2 K CA -0.173 56.093 56.287 -0.035 0.000 0.910 2 K CB 1.104 33.587 32.500 -0.028 0.000 1.346 2 K HN 0.125 8.368 8.250 -0.012 0.000 0.490 3 S N -2.039 113.642 115.700 -0.031 0.000 2.548 3 S HA 0.285 4.692 4.470 -0.105 0.000 0.276 3 S C -0.663 173.953 174.600 0.027 0.000 1.129 3 S CA -0.729 57.446 58.200 -0.041 0.000 0.931 3 S CB 2.120 65.302 63.200 -0.030 0.000 1.068 3 S HN -0.660 7.643 8.310 -0.011 0.000 0.480 4 T N -1.992 112.605 114.554 0.071 0.000 3.040 4 T HA 0.176 4.589 4.350 0.105 0.000 0.266 4 T C 0.555 175.454 174.700 0.332 0.000 1.005 4 T CA 0.201 62.394 62.100 0.156 0.000 0.906 4 T CB 0.395 69.339 68.868 0.127 0.000 1.082 4 T HN 0.341 8.589 8.240 0.013 0.000 0.531 5 F N 2.602 122.595 119.950 0.072 0.000 2.186 5 F HA -0.196 4.468 4.527 0.228 0.000 0.299 5 F C 0.342 176.219 175.800 0.128 0.000 1.090 5 F CA 1.113 59.181 58.000 0.115 0.000 1.307 5 F CB -0.178 38.827 39.000 0.008 0.000 1.019 5 F HN -0.305 8.197 8.300 0.338 0.000 0.489 6 K N -4.422 116.149 120.400 0.284 0.000 2.166 6 K HA -0.117 4.396 4.320 0.223 -0.059 0.201 6 K C 1.258 177.952 176.600 0.156 0.000 1.052 6 K CA 1.474 57.885 56.287 0.207 0.000 0.969 6 K CB 0.125 32.732 32.500 0.179 0.000 0.761 6 K HN -0.159 8.244 8.250 0.255 0.000 0.459 7 S N -0.837 114.940 115.700 0.129 0.000 2.325 7 S HA -0.205 4.306 4.470 0.068 0.000 0.214 7 S C 1.282 175.913 174.600 0.051 0.000 1.031 7 S CA 2.287 60.533 58.200 0.077 0.000 0.972 7 S CB -0.270 62.963 63.200 0.055 0.000 0.908 7 S HN -0.266 8.129 8.310 0.142 0.000 0.453 8 E N 0.488 120.713 120.200 0.042 0.000 2.031 8 E HA -0.213 4.082 4.350 -0.091 0.000 0.193 8 E C 0.478 176.985 176.600 -0.156 0.000 0.994 8 E CA 2.298 58.650 56.400 -0.080 0.000 0.800 8 E CB 0.640 30.277 29.700 -0.105 0.000 0.752 8 E HN -0.175 8.114 8.360 0.087 0.124 0.447 9 Y N -2.803 117.519 120.300 0.036 0.000 2.534 9 Y HA 0.311 4.859 4.550 -0.004 0.000 0.329 9 Y C -2.291 173.628 175.900 0.033 0.000 1.154 9 Y CA -2.846 55.252 58.100 -0.003 0.000 1.192 9 Y CB 0.602 39.006 38.460 -0.095 0.000 1.275 9 Y HN -0.636 7.678 8.280 0.216 0.096 0.491 10 P HA 0.125 4.658 4.420 0.189 0.000 0.274 10 P C 0.301 177.720 177.300 0.199 0.000 1.256 10 P CA -0.879 62.339 63.100 0.196 0.000 0.795 10 P CB 1.246 33.046 31.700 0.166 0.000 1.038 11 F N 1.326 121.320 119.950 0.073 0.000 2.259 11 F HA -0.317 4.263 4.527 0.088 0.000 0.298 11 F C 1.276 177.114 175.800 0.064 0.000 1.088 11 F CA 2.964 61.007 58.000 0.072 0.000 1.358 11 F CB 0.038 39.074 39.000 0.060 0.000 1.040 11 F HN 0.357 8.879 8.300 0.371 0.000 0.505 12 E N 0.063 120.400 120.200 0.227 0.000 2.028 12 E HA -0.271 4.110 4.350 0.051 0.000 0.191 12 E C 2.071 178.638 176.600 -0.054 0.000 0.988 12 E CA 3.655 60.111 56.400 0.093 0.000 0.799 12 E CB -0.746 29.053 29.700 0.165 0.000 0.755 12 E HN 0.300 8.846 8.360 0.332 0.013 0.447 13 K N -1.217 119.158 120.400 -0.041 0.000 2.052 13 K HA -0.374 3.879 4.320 -0.112 0.000 0.215 13 K C 2.156 178.645 176.600 -0.185 0.000 1.053 13 K CA 3.075 59.281 56.287 -0.135 0.000 0.934 13 K CB -0.752 31.629 32.500 -0.199 0.000 0.717 13 K HN -0.065 8.199 8.250 0.023 0.000 0.450 14 R N -1.502 118.879 120.500 -0.199 0.000 2.097 14 R HA -0.394 3.811 4.340 -0.225 0.000 0.236 14 R C 2.216 178.511 176.300 -0.008 0.000 1.135 14 R CA 3.502 59.511 56.100 -0.151 0.000 0.934 14 R CB -0.206 30.019 30.300 -0.124 0.000 0.846 14 R HN -0.722 7.447 8.270 -0.169 0.000 0.431 15 K N -1.188 119.121 120.400 -0.151 0.000 2.281 15 K HA -0.256 4.072 4.320 0.014 0.000 0.203 15 K C 2.098 178.683 176.600 -0.026 0.000 1.046 15 K CA 2.846 59.074 56.287 -0.099 0.000 0.938 15 K CB -0.280 32.060 32.500 -0.266 0.000 0.737 15 K HN -0.558 7.485 8.250 -0.345 0.000 0.458 16 A N -0.068 122.728 122.820 -0.041 0.000 1.832 16 A HA -0.225 4.085 4.320 -0.018 0.000 0.214 16 A C 1.643 179.222 177.584 -0.008 0.000 1.204 16 A CA 3.040 55.060 52.037 -0.029 0.000 0.606 16 A CB -1.026 17.943 19.000 -0.052 0.000 0.849 16 A HN 0.389 8.294 8.150 -0.078 0.198 0.445 17 E N -1.621 118.576 120.200 -0.005 0.000 2.233 17 E HA -0.423 3.928 4.350 0.001 0.000 0.199 17 E C 2.556 179.211 176.600 0.091 0.000 1.004 17 E CA 2.983 59.407 56.400 0.039 0.000 0.819 17 E CB -0.230 29.495 29.700 0.042 0.000 0.738 17 E HN 0.036 8.367 8.360 -0.048 0.000 0.478 18 S N -1.764 113.990 115.700 0.090 0.000 2.388 18 S HA -0.187 4.244 4.470 -0.064 0.000 0.223 18 S C 1.782 176.361 174.600 -0.035 0.000 1.034 18 S CA 3.164 61.344 58.200 -0.033 0.000 0.963 18 S CB -0.197 62.916 63.200 -0.144 0.000 0.827 18 S HN -0.549 7.682 8.310 0.108 0.144 0.481 19 E N 1.775 121.966 120.200 -0.016 0.000 2.187 19 E HA -0.370 3.968 4.350 -0.021 0.000 0.199 19 E C 2.790 179.372 176.600 -0.031 0.000 1.004 19 E CA 3.270 59.658 56.400 -0.020 0.000 0.813 19 E CB -0.423 29.270 29.700 -0.012 0.000 0.736 19 E HN -0.205 8.054 8.360 -0.004 0.098 0.468 20 R N -1.644 118.841 120.500 -0.024 0.000 2.075 20 R HA -0.102 4.203 4.340 -0.058 0.000 0.226 20 R C 2.474 178.742 176.300 -0.052 0.000 1.114 20 R CA 2.154 58.229 56.100 -0.040 0.000 0.972 20 R CB -0.272 30.015 30.300 -0.021 0.000 0.869 20 R HN -0.498 7.754 8.270 -0.010 0.012 0.437 21 I N -0.111 120.465 120.570 0.009 0.000 2.567 21 I HA -0.399 3.872 4.170 0.168 0.000 0.257 21 I C 1.666 177.803 176.117 0.034 0.000 1.184 21 I CA 3.289 64.643 61.300 0.091 0.000 1.451 21 I CB -0.350 37.719 38.000 0.115 0.000 1.089 21 I HN -0.608 7.537 8.210 0.019 0.076 0.441 22 A N -0.602 122.198 122.820 -0.033 0.000 1.903 22 A HA -0.190 4.115 4.320 -0.025 0.000 0.213 22 A C 0.490 178.027 177.584 -0.078 0.000 1.185 22 A CA 2.097 54.108 52.037 -0.043 0.000 0.628 22 A CB -0.229 18.747 19.000 -0.040 0.000 0.830 22 A HN 0.134 8.114 8.150 -0.039 0.147 0.446 23 D N -3.049 117.290 120.400 -0.103 0.000 2.224 23 D HA -0.163 4.420 4.640 -0.095 0.000 0.205 23 D C 1.923 178.085 176.300 -0.230 0.000 0.965 23 D CA 2.102 56.026 54.000 -0.127 0.000 0.852 23 D CB 0.500 41.237 40.800 -0.106 0.000 0.947 23 D HN -0.651 7.582 8.370 -0.088 0.084 0.494 24 R N -2.576 117.697 120.500 -0.377 0.000 2.064 24 R HA 0.024 3.989 4.340 -0.625 0.000 0.221 24 R C 0.161 175.862 176.300 -0.999 0.000 1.136 24 R CA 0.901 56.490 56.100 -0.850 0.000 0.980 24 R CB 1.478 31.008 30.300 -1.284 0.000 0.876 24 R HN -0.056 7.830 8.270 -0.297 0.206 0.437 25 F N -3.653 116.280 119.950 -0.029 0.000 2.769 25 F HA 0.468 4.976 4.527 -0.030 0.000 0.358 25 F C -1.792 173.975 175.800 -0.054 0.000 1.285 25 F CA -3.329 54.650 58.000 -0.035 0.000 1.199 25 F CB 0.427 39.408 39.000 -0.030 0.000 1.558 25 F HN -0.212 7.807 8.300 -0.243 0.135 0.583 26 P HA -0.014 4.399 4.420 -0.013 0.000 0.242 26 P C -0.715 176.581 177.300 -0.008 0.000 1.197 26 P CA 1.027 64.125 63.100 -0.002 0.000 0.765 26 P CB 0.002 31.689 31.700 -0.022 0.000 0.936 27 N N -3.134 115.581 118.700 0.025 0.000 2.235 27 N HA 0.067 4.791 4.740 -0.026 0.000 0.209 27 N C -1.503 173.996 175.510 -0.019 0.000 1.122 27 N CA -0.004 53.046 53.050 -0.001 0.000 0.845 27 N CB 0.795 39.294 38.487 0.020 0.000 1.004 27 N HN 0.079 8.424 8.380 0.080 0.083 0.499 28 R N -0.612 119.877 120.500 -0.019 0.000 2.843 28 R HA 0.175 4.532 4.340 -0.054 -0.049 0.232 28 R C -0.881 175.325 176.300 -0.157 0.000 1.305 28 R CA -1.656 54.411 56.100 -0.054 0.000 1.096 28 R CB 2.416 32.711 30.300 -0.008 0.000 1.455 28 R HN -0.609 7.591 8.270 0.006 0.074 0.520 29 I N -1.916 118.564 120.570 -0.150 0.000 2.603 29 I HA 0.385 4.284 4.170 -0.452 0.000 0.276 29 I C -2.863 173.216 176.117 -0.063 0.000 1.133 29 I CA -2.321 58.824 61.300 -0.258 0.000 1.070 29 I CB 2.119 39.938 38.000 -0.301 0.000 1.215 29 I HN 0.508 8.601 8.210 -0.077 0.071 0.487 30 P HA 0.280 5.032 4.420 0.216 -0.203 0.268 30 P C -1.054 176.459 177.300 0.356 0.000 1.541 30 P CA -1.016 62.157 63.100 0.121 0.000 1.093 30 P CB -1.269 30.366 31.700 -0.108 0.000 1.551 31 V N 5.804 125.969 119.914 0.419 0.000 2.498 31 V HA -0.016 4.356 4.120 0.420 0.000 0.279 31 V C -1.131 175.322 176.094 0.598 0.000 1.048 31 V CA 0.320 62.879 62.300 0.431 0.000 0.967 31 V CB 1.163 33.082 31.823 0.159 0.000 0.988 31 V HN 0.747 9.175 8.190 0.396 0.000 0.473 32 I N 6.470 127.340 120.570 0.499 0.000 2.361 32 I HA 0.136 4.557 4.170 0.418 0.000 0.282 32 I C -0.840 175.437 176.117 0.266 0.000 1.075 32 I CA -2.004 59.504 61.300 0.347 0.000 1.205 32 I CB -0.554 37.502 38.000 0.093 0.000 1.406 32 I HN -0.235 8.144 8.210 0.457 0.105 0.481 33 C N 8.100 127.614 119.300 0.358 0.000 2.520 33 C HA 0.059 4.713 4.460 0.162 -0.096 0.376 33 C C -0.800 174.272 174.990 0.137 0.000 1.268 33 C CA -0.453 58.702 59.018 0.228 0.000 2.414 33 C CB 1.481 29.323 27.740 0.170 0.000 2.521 33 C HN 0.454 9.055 8.230 0.619 0.000 0.618 34 E N 4.044 124.235 120.200 -0.015 0.000 2.260 34 E HA 0.208 4.520 4.350 -0.062 0.000 0.266 34 E C -1.066 175.346 176.600 -0.313 0.000 0.887 34 E CA -1.576 54.761 56.400 -0.105 0.000 0.777 34 E CB 2.742 32.402 29.700 -0.066 0.000 1.205 34 E HN 0.759 8.991 8.360 -0.049 0.098 0.414 35 K N 5.282 125.485 120.400 -0.328 0.000 2.586 35 K HA -0.305 3.354 4.320 -1.102 0.000 0.280 35 K C -0.772 175.618 176.600 -0.350 0.000 0.972 35 K CA 1.117 57.124 56.287 -0.467 0.000 1.040 35 K CB 0.412 32.844 32.500 -0.114 0.000 0.870 35 K HN 0.568 8.726 8.250 -0.154 0.000 0.497 36 A N 5.527 128.126 122.820 -0.369 0.000 2.260 36 A HA 0.279 4.485 4.320 -0.191 0.000 0.312 36 A C -0.121 177.395 177.584 -0.112 0.000 1.321 36 A CA -1.221 50.688 52.037 -0.212 0.000 0.928 36 A CB 0.799 19.668 19.000 -0.218 0.000 1.158 36 A HN 0.086 7.955 8.150 -0.470 0.000 0.542 37 E N 5.718 125.864 120.200 -0.089 0.000 2.058 37 E HA -0.450 3.876 4.350 -0.039 0.000 0.194 37 E C 0.800 177.372 176.600 -0.047 0.000 0.997 37 E CA 2.842 59.210 56.400 -0.053 0.000 0.801 37 E CB -0.543 29.131 29.700 -0.045 0.000 0.746 37 E HN 0.502 8.805 8.360 -0.095 0.000 0.450 38 K N -1.356 119.004 120.400 -0.067 0.000 2.032 38 K HA -0.261 4.030 4.320 -0.048 0.000 0.218 38 K C 0.782 177.355 176.600 -0.045 0.000 1.054 38 K CA 1.913 58.161 56.287 -0.065 0.000 0.941 38 K CB -0.660 31.779 32.500 -0.102 0.000 0.720 38 K HN 0.057 8.256 8.250 -0.084 0.000 0.449 39 S N -1.528 114.144 115.700 -0.046 0.000 2.614 39 S HA -0.236 4.235 4.470 0.002 0.000 0.251 39 S C -0.490 174.119 174.600 0.016 0.000 1.388 39 S CA 0.480 58.681 58.200 0.002 0.000 0.973 39 S CB 0.798 64.028 63.200 0.049 0.000 0.926 39 S HN -0.079 8.186 8.310 -0.076 0.000 0.580 40 D N -1.834 118.587 120.400 0.035 0.000 2.563 40 D HA 0.131 4.783 4.640 0.021 0.000 0.237 40 D C -0.088 176.235 176.300 0.038 0.000 1.282 40 D CA -0.927 53.090 54.000 0.028 0.000 0.816 40 D CB 0.574 41.386 40.800 0.021 0.000 1.066 40 D HN 0.090 8.489 8.370 0.049 0.000 0.501 41 I N -1.509 119.098 120.570 0.062 0.000 3.004 41 I HA 0.364 4.556 4.170 0.037 0.000 0.287 41 I C -1.846 174.309 176.117 0.063 0.000 1.144 41 I CA -2.311 59.027 61.300 0.063 0.000 1.353 41 I CB 0.011 38.065 38.000 0.090 0.000 1.417 41 I HN -0.703 7.503 8.210 0.079 0.052 0.602 42 P HA 0.161 4.601 4.420 0.034 0.000 0.281 42 P C -0.548 176.790 177.300 0.064 0.000 1.252 42 P CA -0.589 62.532 63.100 0.035 0.000 0.778 42 P CB 0.454 32.159 31.700 0.008 0.000 0.895 43 E N 2.994 123.234 120.200 0.067 0.000 2.478 43 E HA -0.221 4.218 4.350 0.148 0.000 0.262 43 E C 0.127 176.776 176.600 0.080 0.000 1.243 43 E CA 0.728 57.183 56.400 0.092 0.000 1.039 43 E CB 0.809 30.543 29.700 0.057 0.000 0.983 43 E HN 0.105 8.494 8.360 0.049 0.000 0.479 44 I N -4.592 116.040 120.570 0.104 0.000 3.573 44 I HA 0.298 4.487 4.170 0.032 0.000 0.285 44 I C -0.234 175.906 176.117 0.038 0.000 1.203 44 I CA -1.623 59.717 61.300 0.066 0.000 1.033 44 I CB 1.695 39.759 38.000 0.106 0.000 1.348 44 I HN 0.163 8.451 8.210 0.130 0.000 0.525 45 D N -0.745 119.665 120.400 0.016 0.000 2.197 45 D HA 0.061 4.709 4.640 0.014 0.000 0.212 45 D C -0.250 176.058 176.300 0.012 0.000 0.963 45 D CA 1.873 55.878 54.000 0.009 0.000 0.864 45 D CB 0.477 41.274 40.800 -0.006 0.000 1.009 45 D HN 0.093 8.464 8.370 0.002 0.000 0.479 46 K N -2.432 117.967 120.400 -0.002 0.000 2.533 46 K HA 0.127 4.449 4.320 0.003 0.000 0.272 46 K C -2.056 174.527 176.600 -0.029 0.000 0.985 46 K CA -0.940 55.343 56.287 -0.007 0.000 0.876 46 K CB 1.902 34.407 32.500 0.008 0.000 1.452 46 K HN -0.590 7.650 8.250 -0.018 0.000 0.439 47 R N -0.010 120.468 120.500 -0.036 0.000 2.272 47 R HA 0.228 4.615 4.340 0.079 0.000 0.323 47 R C -0.903 175.392 176.300 -0.009 0.000 1.002 47 R CA -0.775 55.343 56.100 0.029 0.000 0.900 47 R CB 0.196 30.526 30.300 0.050 0.000 1.151 47 R HN 0.318 8.549 8.270 -0.066 0.000 0.507 48 K N 3.994 124.245 120.400 -0.249 0.000 2.561 48 K HA 0.227 4.666 4.320 0.198 0.000 0.254 48 K C -2.588 173.734 176.600 -0.464 0.000 0.942 48 K CA 0.341 56.566 56.287 -0.104 0.000 0.818 48 K CB 3.590 36.084 32.500 -0.010 0.000 1.306 48 K HN 0.208 8.022 8.250 -0.727 0.000 0.435 49 Y N 2.108 122.548 120.300 0.235 0.000 2.301 49 Y HA 0.178 4.813 4.550 0.143 0.000 0.325 49 Y C -1.608 174.422 175.900 0.217 0.000 1.103 49 Y CA -1.131 57.108 58.100 0.232 0.000 1.182 49 Y CB 2.536 41.245 38.460 0.415 0.000 1.139 49 Y HN 0.033 8.611 8.280 0.495 0.000 0.443 50 L N 4.437 125.789 121.223 0.215 0.000 2.314 50 L HA 0.148 4.570 4.340 0.137 0.000 0.275 50 L C -0.708 176.210 176.870 0.080 0.000 1.068 50 L CA -0.460 54.449 54.840 0.115 0.000 0.894 50 L CB -0.069 42.001 42.059 0.017 0.000 1.275 50 L HN 0.394 8.705 8.230 0.135 0.000 0.432 51 V N 1.374 121.351 119.914 0.105 0.000 2.881 51 V HA 0.675 4.829 4.120 0.056 0.000 0.316 51 V C -2.158 173.937 176.094 0.001 0.000 1.070 51 V CA -4.040 58.304 62.300 0.074 0.000 0.976 51 V CB 1.453 33.366 31.823 0.151 0.000 1.038 51 V HN -0.091 8.176 8.190 0.127 0.000 0.446 52 P HA 0.125 4.520 4.420 -0.041 0.000 0.277 52 P C -0.367 176.907 177.300 -0.043 0.000 1.271 52 P CA -0.945 62.137 63.100 -0.031 0.000 0.795 52 P CB 0.705 32.392 31.700 -0.022 0.000 1.101 53 A N -1.779 121.010 122.820 -0.052 0.000 2.370 53 A HA -0.025 4.250 4.320 -0.075 0.000 0.238 53 A C -0.839 176.725 177.584 -0.033 0.000 1.289 53 A CA 0.840 52.842 52.037 -0.059 0.000 0.885 53 A CB -0.181 18.777 19.000 -0.070 0.000 0.961 53 A HN -0.125 7.998 8.150 -0.045 0.000 0.499 54 D N -6.573 113.813 120.400 -0.023 0.000 2.500 54 D HA -0.031 4.600 4.640 -0.015 0.000 0.217 54 D C -0.092 176.202 176.300 -0.011 0.000 1.159 54 D CA -0.563 53.428 54.000 -0.015 0.000 0.828 54 D CB 0.439 41.231 40.800 -0.013 0.000 1.039 54 D HN -0.419 7.834 8.370 -0.023 0.103 0.512 55 L N 0.332 121.550 121.223 -0.007 0.000 2.399 55 L HA 0.319 4.660 4.340 0.002 0.000 0.265 55 L C -1.629 175.243 176.870 0.003 0.000 1.089 55 L CA -0.807 54.036 54.840 0.005 0.000 0.802 55 L CB 2.100 44.175 42.059 0.027 0.000 1.180 55 L HN -0.855 7.368 8.230 -0.012 0.000 0.454 56 T N -2.649 111.912 114.554 0.012 0.000 2.950 56 T HA 0.386 4.812 4.350 -0.008 -0.080 0.288 56 T C 0.941 175.659 174.700 0.029 0.000 1.035 56 T CA -2.226 59.877 62.100 0.007 0.000 1.028 56 T CB 3.147 72.017 68.868 0.003 0.000 1.109 56 T HN -0.439 7.811 8.240 0.017 0.000 0.514 57 V N 1.701 121.618 119.914 0.005 0.000 2.324 57 V HA -0.511 3.615 4.120 0.010 0.000 0.250 57 V C 1.979 178.137 176.094 0.106 0.000 1.060 57 V CA 4.542 66.859 62.300 0.028 0.000 1.042 57 V CB -0.478 31.329 31.823 -0.026 0.000 0.650 57 V HN 0.590 8.771 8.190 -0.016 0.000 0.450 58 G N -2.135 106.701 108.800 0.059 0.000 2.681 58 G HA2 -0.496 3.496 3.960 0.054 0.000 0.220 58 G HA3 -0.496 3.481 3.960 0.029 0.000 0.220 58 G C 1.007 175.962 174.900 0.091 0.000 1.210 58 G CA 2.202 47.336 45.100 0.057 0.000 0.783 58 G HN 0.128 8.336 8.290 0.032 0.101 0.609 59 Q N 1.283 121.128 119.800 0.076 0.000 2.045 59 Q HA -0.441 3.910 4.340 0.018 0.000 0.206 59 Q C 2.340 178.446 176.000 0.177 0.000 0.991 59 Q CA 2.694 58.547 55.803 0.084 0.000 0.851 59 Q CB -0.290 28.482 28.738 0.057 0.000 0.911 59 Q HN -0.698 7.604 8.270 0.053 0.000 0.418 60 F N 1.166 121.134 119.950 0.030 0.000 2.043 60 F HA -0.476 4.080 4.527 0.049 0.000 0.297 60 F C 1.502 177.309 175.800 0.012 0.000 1.118 60 F CA 3.555 61.565 58.000 0.015 0.000 1.202 60 F CB -0.051 38.925 39.000 -0.040 0.000 0.965 60 F HN -0.732 7.751 8.300 0.306 0.000 0.482 61 V N -3.286 116.721 119.914 0.154 0.000 2.439 61 V HA -0.588 3.522 4.120 -0.017 0.000 0.253 61 V C 1.831 177.892 176.094 -0.056 0.000 1.074 61 V CA 4.372 66.685 62.300 0.020 0.000 1.076 61 V CB -0.959 30.889 31.823 0.042 0.000 0.664 61 V HN 0.424 8.768 8.190 0.257 0.000 0.461 62 Y N -0.348 119.885 120.300 -0.111 0.000 2.231 62 Y HA -0.364 4.109 4.550 -0.127 0.000 0.294 62 Y C 1.690 177.507 175.900 -0.140 0.000 1.120 62 Y CA 3.984 62.015 58.100 -0.115 0.000 1.141 62 Y CB 0.350 38.770 38.460 -0.067 0.000 1.022 62 Y HN -0.333 7.909 8.280 0.200 0.159 0.523 63 V N -0.136 119.808 119.914 0.051 0.000 2.250 63 V HA -0.571 3.583 4.120 0.057 0.000 0.250 63 V C 2.437 178.459 176.094 -0.119 0.000 1.060 63 V CA 4.827 67.118 62.300 -0.015 0.000 1.030 63 V CB -0.378 31.447 31.823 0.003 0.000 0.643 63 V HN 0.098 8.174 8.190 0.096 0.171 0.445 64 I N -0.775 119.632 120.570 -0.271 0.000 2.163 64 I HA -0.490 3.652 4.170 -0.046 0.000 0.243 64 I C 1.242 177.153 176.117 -0.344 0.000 1.085 64 I CA 3.615 64.735 61.300 -0.300 0.000 1.347 64 I CB -0.487 37.194 38.000 -0.530 0.000 1.044 64 I HN 0.169 8.112 8.210 -0.445 0.000 0.408 65 R N -1.627 118.661 120.500 -0.353 0.000 2.211 65 R HA -0.442 3.678 4.340 -0.367 0.000 0.240 65 R C 1.779 177.893 176.300 -0.310 0.000 1.144 65 R CA 3.269 59.148 56.100 -0.368 0.000 0.992 65 R CB -0.295 29.728 30.300 -0.462 0.000 0.869 65 R HN -0.604 7.389 8.270 -0.332 0.078 0.462 66 K N -2.279 117.971 120.400 -0.251 0.000 2.067 66 K HA -0.148 4.060 4.320 -0.187 0.000 0.203 66 K C 2.004 178.517 176.600 -0.145 0.000 1.048 66 K CA 1.643 57.825 56.287 -0.174 0.000 0.954 66 K CB -0.830 31.606 32.500 -0.106 0.000 0.737 66 K HN -0.019 7.893 8.250 -0.228 0.201 0.444 67 R N -3.119 117.295 120.500 -0.144 0.000 2.159 67 R HA -0.232 4.047 4.340 -0.102 0.000 0.237 67 R C 1.697 177.921 176.300 -0.126 0.000 1.131 67 R CA 2.314 58.341 56.100 -0.121 0.000 0.982 67 R CB -0.106 30.134 30.300 -0.099 0.000 0.868 67 R HN -0.525 7.582 8.270 -0.144 0.077 0.453 68 I N -9.639 110.821 120.570 -0.182 0.000 4.070 68 I HA 0.167 4.273 4.170 -0.107 0.000 0.328 68 I C -0.997 175.036 176.117 -0.140 0.000 1.298 68 I CA -0.447 60.757 61.300 -0.160 0.000 1.173 68 I CB 1.018 38.882 38.000 -0.227 0.000 1.051 68 I HN -0.640 7.309 8.210 -0.231 0.121 0.409 69 M N -3.817 115.688 119.600 -0.159 0.000 2.175 69 M HA -0.492 3.983 4.480 -0.174 -0.100 0.192 69 M C -1.218 175.000 176.300 -0.136 0.000 0.473 69 M CA 0.866 56.080 55.300 -0.144 0.000 0.414 69 M CB -3.065 29.474 32.600 -0.101 0.000 1.069 69 M HN -0.733 7.215 8.290 -0.178 0.235 0.933 70 L N -0.535 120.589 121.223 -0.165 0.000 2.479 70 L HA 0.035 4.311 4.340 -0.106 0.000 0.270 70 L C -1.146 175.647 176.870 -0.128 0.000 1.236 70 L CA -0.769 53.988 54.840 -0.138 0.000 0.823 70 L CB -0.178 41.788 42.059 -0.155 0.000 1.098 70 L HN -0.640 7.475 8.230 -0.206 -0.009 0.500 71 P HA 0.347 4.720 4.420 -0.078 0.000 0.276 71 P C -1.448 175.799 177.300 -0.090 0.000 1.252 71 P CA -1.946 61.107 63.100 -0.079 0.000 0.802 71 P CB -0.683 30.985 31.700 -0.054 0.000 1.035 72 P HA 0.059 4.428 4.420 -0.085 0.000 0.237 72 P C -0.664 176.606 177.300 -0.051 0.000 1.178 72 P CA 1.217 64.278 63.100 -0.065 0.000 0.766 72 P CB 0.098 31.771 31.700 -0.044 0.000 0.876 73 E N -3.360 116.813 120.200 -0.044 0.000 2.400 73 E HA 0.020 4.356 4.350 -0.024 0.000 0.195 73 E C -0.078 176.503 176.600 -0.032 0.000 1.012 73 E CA -0.240 56.142 56.400 -0.030 0.000 0.875 73 E CB -0.275 29.413 29.700 -0.020 0.000 0.859 73 E HN 0.550 8.823 8.360 -0.047 0.059 0.498 74 K N -0.297 120.072 120.400 -0.052 0.000 2.209 74 K HA 0.092 4.397 4.320 -0.025 0.000 0.238 74 K C -1.503 175.037 176.600 -0.100 0.000 1.028 74 K CA -0.439 55.815 56.287 -0.055 0.000 0.935 74 K CB 1.295 33.760 32.500 -0.057 0.000 1.162 74 K HN -0.628 7.431 8.250 -0.064 0.153 0.485 75 A N -0.591 122.153 122.820 -0.127 0.000 2.497 75 A HA 0.322 4.450 4.320 -0.320 0.000 0.280 75 A C -2.685 174.594 177.584 -0.508 0.000 1.065 75 A CA -0.228 51.623 52.037 -0.311 0.000 0.781 75 A CB 1.984 20.839 19.000 -0.242 0.000 1.289 75 A HN 0.364 8.473 8.150 -0.069 0.000 0.415 76 I N 0.982 121.228 120.570 -0.540 0.000 2.664 76 I HA 0.377 4.588 4.170 -0.141 -0.125 0.308 76 I C -1.629 174.073 176.117 -0.693 0.000 0.984 76 I CA -1.912 59.156 61.300 -0.387 0.000 1.213 76 I CB 2.475 40.368 38.000 -0.178 0.000 1.379 76 I HN -0.045 7.896 8.210 -0.449 0.000 0.501 77 F N 3.434 123.455 119.950 0.118 0.000 2.588 77 F HA 0.248 4.726 4.527 -0.082 0.000 0.310 77 F C -1.501 174.309 175.800 0.016 0.000 1.082 77 F CA -1.585 56.401 58.000 -0.024 0.000 0.929 77 F CB 3.497 42.413 39.000 -0.140 0.000 1.254 77 F HN 0.657 9.107 8.300 0.434 0.111 0.455 78 I N -0.717 119.828 120.570 -0.043 0.000 2.488 78 I HA 0.215 4.710 4.170 0.363 -0.108 0.299 78 I C -1.014 174.898 176.117 -0.343 0.000 0.984 78 I CA -1.846 59.489 61.300 0.059 0.000 1.250 78 I CB 0.569 38.664 38.000 0.159 0.000 1.389 78 I HN 0.524 8.683 8.210 -0.085 0.000 0.488 79 F N 3.007 123.009 119.950 0.088 0.000 2.578 79 F HA 0.341 5.021 4.527 0.075 -0.108 0.311 79 F C -1.702 174.102 175.800 0.006 0.000 1.094 79 F CA -1.397 56.641 58.000 0.064 0.000 0.923 79 F CB 4.237 43.285 39.000 0.080 0.000 1.230 79 F HN 0.669 9.131 8.300 0.424 0.092 0.450 80 V N -2.845 117.144 119.914 0.125 0.000 2.638 80 V HA 0.447 4.556 4.120 -0.018 0.000 0.306 80 V C -0.256 175.906 176.094 0.114 0.000 1.052 80 V CA -2.481 59.795 62.300 -0.041 0.000 0.885 80 V CB 3.210 34.763 31.823 -0.450 0.000 0.999 80 V HN -0.508 7.672 8.190 0.159 0.106 0.424 81 N N 8.525 127.338 118.700 0.189 0.000 2.727 81 N HA -0.417 4.522 4.740 0.333 0.000 0.249 81 N C -1.222 174.412 175.510 0.206 0.000 1.048 81 N CA 1.416 54.628 53.050 0.270 0.000 0.714 81 N CB -1.140 37.535 38.487 0.313 0.000 0.959 81 N HN 0.875 9.367 8.380 0.187 0.000 0.544 82 D N -7.164 113.365 120.400 0.215 0.000 2.723 82 D HA -0.250 4.530 4.640 0.232 0.000 0.236 82 D C -1.593 174.888 176.300 0.301 0.000 1.138 82 D CA 1.486 55.619 54.000 0.222 0.000 0.676 82 D CB -1.722 39.152 40.800 0.124 0.000 1.069 82 D HN 0.157 8.661 8.370 0.218 -0.003 0.430 83 T N -3.371 111.433 114.554 0.417 0.000 2.669 83 T HA 0.206 4.810 4.350 0.424 0.000 0.283 83 T C -2.387 172.689 174.700 0.627 0.000 1.019 83 T CA -2.041 60.341 62.100 0.470 0.000 1.039 83 T CB 2.194 71.189 68.868 0.211 0.000 1.374 83 T HN -0.812 7.629 8.240 0.378 0.026 0.523 84 L N 1.490 123.007 121.223 0.491 0.000 2.529 84 L HA 0.500 4.867 4.340 -0.203 -0.149 0.258 84 L C -2.223 174.666 176.870 0.032 0.000 1.032 84 L CA -3.131 51.747 54.840 0.064 0.000 0.899 84 L CB 1.895 43.853 42.059 -0.167 0.000 1.174 84 L HN 0.120 8.636 8.230 0.476 0.000 0.458 85 P HA 0.364 4.795 4.420 0.018 0.000 0.274 85 P C -2.295 174.985 177.300 -0.033 0.000 1.237 85 P CA -1.935 61.149 63.100 -0.025 0.000 0.793 85 P CB -0.511 31.143 31.700 -0.076 0.000 0.977 86 P HA 0.102 4.522 4.420 0.001 0.000 0.276 86 P C -0.739 176.559 177.300 -0.004 0.000 1.261 86 P CA -1.040 62.060 63.100 0.000 0.000 0.800 86 P CB 0.693 32.400 31.700 0.012 0.000 1.066 87 T N -2.656 111.902 114.554 0.007 0.000 3.023 87 T HA -0.197 4.208 4.350 0.014 -0.047 0.266 87 T C 1.896 176.600 174.700 0.007 0.000 1.093 87 T CA 2.117 64.224 62.100 0.011 0.000 1.129 87 T CB -0.132 68.747 68.868 0.018 0.000 0.899 87 T HN 0.035 8.282 8.240 0.012 0.000 0.491 88 A N 0.715 123.538 122.820 0.005 0.000 1.930 88 A HA -0.112 4.209 4.320 0.002 0.000 0.215 88 A C -0.311 177.274 177.584 0.002 0.000 1.176 88 A CA 1.089 53.128 52.037 0.004 0.000 0.632 88 A CB -1.121 17.883 19.000 0.006 0.000 0.819 88 A HN -0.211 7.917 8.150 0.007 0.027 0.445 89 A N -1.387 121.433 122.820 0.001 0.000 2.603 89 A HA -0.148 4.177 4.320 0.008 0.000 0.235 89 A C -0.910 176.669 177.584 -0.009 0.000 1.035 89 A CA 0.557 52.594 52.037 -0.001 0.000 0.755 89 A CB 0.158 19.155 19.000 -0.005 0.000 0.954 89 A HN -0.375 7.776 8.150 0.002 0.000 0.511 90 L N 3.233 124.455 121.223 -0.002 0.000 2.312 90 L HA 0.099 4.432 4.340 -0.012 0.000 0.281 90 L C 0.976 177.836 176.870 -0.016 0.000 1.070 90 L CA -0.174 54.661 54.840 -0.007 0.000 0.805 90 L CB 1.758 43.817 42.059 -0.000 0.000 1.174 90 L HN 0.239 8.473 8.230 0.008 0.000 0.434 91 M N 4.833 124.410 119.600 -0.038 0.000 2.539 91 M HA -0.275 4.148 4.480 -0.095 0.000 0.261 91 M C 2.347 178.637 176.300 -0.016 0.000 1.069 91 M CA 1.795 57.056 55.300 -0.064 0.000 1.081 91 M CB -1.738 30.807 32.600 -0.093 0.000 1.412 91 M HN 0.345 8.614 8.290 -0.034 0.000 0.482 92 S N -0.669 115.025 115.700 -0.010 0.000 2.404 92 S HA -0.213 4.232 4.470 -0.042 0.000 0.223 92 S C 1.400 176.044 174.600 0.073 0.000 1.040 92 S CA 2.463 60.663 58.200 0.001 0.000 0.957 92 S CB -0.497 62.690 63.200 -0.022 0.000 0.826 92 S HN 0.273 8.518 8.310 -0.013 0.058 0.491 93 A N 1.930 124.784 122.820 0.056 0.000 1.929 93 A HA -0.133 4.226 4.320 0.066 0.000 0.216 93 A C 2.145 179.793 177.584 0.107 0.000 1.176 93 A CA 2.792 54.869 52.037 0.067 0.000 0.628 93 A CB -0.645 18.381 19.000 0.042 0.000 0.816 93 A HN -0.718 7.368 8.150 0.032 0.084 0.444 94 I N -1.943 118.699 120.570 0.120 0.000 2.090 94 I HA -0.421 3.951 4.170 0.337 0.000 0.236 94 I C 1.771 178.050 176.117 0.270 0.000 1.064 94 I CA 3.165 64.599 61.300 0.223 0.000 1.324 94 I CB -0.960 37.064 38.000 0.040 0.000 1.044 94 I HN 0.528 8.675 8.210 0.073 0.107 0.399 95 Y N -0.515 119.798 120.300 0.022 0.000 2.384 95 Y HA -0.484 4.075 4.550 0.015 0.000 0.289 95 Y C 2.054 177.976 175.900 0.038 0.000 1.152 95 Y CA 3.162 61.269 58.100 0.012 0.000 1.258 95 Y CB -0.538 37.902 38.460 -0.034 0.000 0.979 95 Y HN -0.619 7.793 8.280 0.220 0.000 0.549 96 Q N -2.087 117.885 119.800 0.285 0.000 2.084 96 Q HA -0.283 4.223 4.340 0.277 0.000 0.202 96 Q C 1.259 177.279 176.000 0.033 0.000 0.978 96 Q CA 2.936 58.847 55.803 0.181 0.000 0.844 96 Q CB 0.140 28.956 28.738 0.131 0.000 0.898 96 Q HN -0.288 7.996 8.270 0.259 0.141 0.426 97 E N -5.462 114.727 120.200 -0.017 0.000 2.498 97 E HA 0.031 4.328 4.350 -0.089 0.000 0.203 97 E C 0.026 176.457 176.600 -0.283 0.000 1.013 97 E CA 0.106 56.423 56.400 -0.139 0.000 0.927 97 E CB 1.184 30.779 29.700 -0.174 0.000 1.012 97 E HN -0.452 7.826 8.360 0.034 0.102 0.482 98 H N -3.123 115.878 119.070 -0.115 0.000 2.827 98 H HA 0.210 4.705 4.556 -0.102 0.000 0.269 98 H C -0.059 175.114 175.328 -0.259 0.000 1.031 98 H CA 0.358 56.280 56.048 -0.211 0.000 1.202 98 H CB 1.615 31.184 29.762 -0.321 0.000 1.511 98 H HN -0.085 8.004 8.280 -0.013 0.184 0.517 99 K N 1.680 121.923 120.400 -0.261 0.000 2.518 99 K HA -0.344 3.538 4.320 -0.729 0.000 0.276 99 K C -0.638 175.986 176.600 0.040 0.000 0.974 99 K CA 0.815 56.844 56.287 -0.431 0.000 0.986 99 K CB 0.080 32.221 32.500 -0.597 0.000 0.901 99 K HN -0.367 7.663 8.250 -0.244 0.074 0.497 100 D N 4.477 124.963 120.400 0.143 0.000 0.000 100 D HA 0.110 4.862 4.640 0.187 0.000 0.000 100 D C 0.606 176.976 176.300 0.117 0.000 0.000 100 D CA -0.682 53.430 54.000 0.187 0.000 0.000 100 D CB 2.915 43.822 40.800 0.178 0.000 0.000 100 D HN -0.245 8.154 8.370 0.048 0.000 0.000 101 K N -2.966 117.515 120.400 0.134 0.000 2.365 101 K HA -0.186 4.216 4.320 0.137 0.000 0.199 101 K C -0.076 176.697 176.600 0.288 0.000 1.045 101 K CA 1.781 58.179 56.287 0.185 0.000 0.962 101 K CB 0.186 32.784 32.500 0.163 0.000 0.759 101 K HN 0.274 8.587 8.250 0.106 0.000 0.469 102 D N -6.122 114.427 120.400 0.248 0.000 2.333 102 D HA -0.025 4.598 4.640 -0.028 0.000 0.208 102 D C 0.974 177.332 176.300 0.096 0.000 0.984 102 D CA -0.175 53.863 54.000 0.062 0.000 0.873 102 D CB 0.428 41.200 40.800 -0.048 0.000 0.935 102 D HN -0.729 7.901 8.370 0.221 -0.127 0.521 103 G N -0.461 108.422 108.800 0.138 0.000 2.850 103 G HA2 -0.360 3.659 3.960 0.099 0.000 0.207 103 G HA3 -0.360 3.658 3.960 0.097 0.000 0.207 103 G C -0.046 174.949 174.900 0.159 0.000 1.302 103 G CA 0.226 45.398 45.100 0.120 0.000 0.832 103 G HN -0.698 7.501 8.290 0.142 0.177 0.543 104 F N 3.094 123.145 119.950 0.168 0.000 2.646 104 F HA -0.152 4.582 4.527 0.345 0.000 0.313 104 F C -0.649 175.266 175.800 0.192 0.000 1.256 104 F CA 2.514 60.657 58.000 0.238 0.000 1.354 104 F CB 0.830 39.952 39.000 0.203 0.000 1.159 104 F HN -0.704 7.837 8.300 0.419 0.010 0.589 105 L N -4.429 117.097 121.223 0.505 0.000 2.319 105 L HA 0.309 4.736 4.340 0.145 0.000 0.267 105 L C -1.569 175.489 176.870 0.314 0.000 1.011 105 L CA -1.805 53.176 54.840 0.235 0.000 0.818 105 L CB 3.782 45.901 42.059 0.101 0.000 1.316 105 L HN -0.069 8.579 8.230 0.697 0.000 0.432 106 Y N 1.200 121.552 120.300 0.087 0.000 2.426 106 Y HA 0.586 5.380 4.550 0.076 -0.199 0.325 106 Y C -2.179 173.745 175.900 0.041 0.000 0.989 106 Y CA -2.821 55.319 58.100 0.067 0.000 1.284 106 Y CB 0.145 38.641 38.460 0.061 0.000 1.104 106 Y HN 0.406 8.180 8.280 -0.843 0.000 0.481 107 V N 3.504 123.453 119.914 0.058 0.000 3.074 107 V HA 0.866 5.091 4.120 0.008 -0.100 0.314 107 V C -1.986 174.157 176.094 0.083 0.000 1.117 107 V CA -3.187 59.131 62.300 0.030 0.000 1.014 107 V CB 3.964 35.761 31.823 -0.042 0.000 1.057 107 V HN -0.373 7.883 8.190 0.110 0.000 0.438 108 T N 5.494 120.116 114.554 0.114 0.000 2.993 108 T HA 0.545 4.903 4.350 -0.153 -0.100 0.312 108 T C -1.574 173.241 174.700 0.191 0.000 1.115 108 T CA -0.867 61.236 62.100 0.005 0.000 1.027 108 T CB 2.966 71.805 68.868 -0.048 0.000 1.116 108 T HN 0.735 8.979 8.240 0.179 0.103 0.464 109 Y N 3.097 123.520 120.300 0.204 0.000 2.420 109 Y HA 0.935 5.964 4.550 0.475 -0.193 0.334 109 Y C -2.280 173.735 175.900 0.192 0.000 1.094 109 Y CA -3.789 54.470 58.100 0.264 0.000 1.126 109 Y CB 2.256 40.784 38.460 0.113 0.000 1.217 109 Y HN 0.086 7.880 8.280 -0.809 0.000 0.462 110 S N 0.594 116.624 115.700 0.550 0.000 2.536 110 S HA 0.292 4.941 4.470 0.299 0.000 0.271 110 S C 0.147 174.985 174.600 0.397 0.000 1.134 110 S CA -1.397 57.004 58.200 0.334 0.000 0.897 110 S CB 3.759 66.968 63.200 0.014 0.000 1.094 110 S HN 0.384 9.138 8.310 0.739 0.000 0.473 111 G N 2.303 111.254 108.800 0.252 0.000 2.501 111 G HA2 -0.375 3.661 3.960 0.127 0.000 0.220 111 G HA3 -0.375 3.664 3.960 0.131 0.000 0.220 111 G C -1.213 173.895 174.900 0.348 0.000 1.114 111 G CA 1.475 46.696 45.100 0.201 0.000 0.757 111 G HN 0.656 9.065 8.290 0.197 0.000 0.559 112 E N -2.103 118.309 120.200 0.353 0.000 2.222 112 E HA 0.023 4.578 4.350 0.342 0.000 0.267 112 E C -0.682 176.038 176.600 0.200 0.000 0.963 112 E CA -2.568 53.996 56.400 0.273 0.000 0.837 112 E CB 2.279 32.020 29.700 0.068 0.000 1.183 112 E HN -0.829 7.635 8.360 0.261 0.052 0.403 113 N N 3.701 122.120 118.700 -0.469 0.000 3.324 113 N HA 0.024 4.110 4.740 -1.090 0.000 0.302 113 N C -1.596 173.657 175.510 -0.428 0.000 1.360 113 N CA -0.889 51.528 53.050 -1.056 0.000 1.190 113 N CB -1.446 36.041 38.487 -1.666 0.000 1.462 113 N HN 0.338 8.509 8.380 -0.348 0.000 0.532 114 T N -2.126 112.324 114.554 -0.173 0.000 2.903 114 T HA 0.181 4.268 4.350 -0.439 0.000 0.299 114 T C -1.241 173.177 174.700 -0.471 0.000 1.093 114 T CA -1.693 60.225 62.100 -0.303 0.000 1.002 114 T CB 2.910 71.680 68.868 -0.163 0.000 1.127 114 T HN -0.756 7.419 8.240 -0.012 0.058 0.488 115 F N -0.923 119.025 119.950 -0.002 0.000 2.797 115 F HA 0.016 4.397 4.527 -0.243 0.000 0.302 115 F C -0.012 175.675 175.800 -0.188 0.000 1.130 115 F CA 0.549 58.499 58.000 -0.085 0.000 1.387 115 F CB 0.131 39.185 39.000 0.090 0.000 1.107 115 F HN 0.191 8.516 8.300 0.041 0.000 0.577 116 G N 0.000 108.780 108.800 -0.034 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 116 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 116 G HN 0.000 8.201 8.290 -0.048 0.060 0.925