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 1wfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPQL VRTHEDVPGP VGHLSFSEIL DTSLKVSWQE PGEKNGILTG DATA SEQUENCE YRISWEEYNR TNTRVTHYLP NVTLEYRVTG LTALTTYTIE VAAMTSKGQG DATA SEQUENCE QVSASTISSG VPPSGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 1.106 116.817 115.700 0.020 0.000 2.381 2 S HA 0.336 4.824 4.470 0.030 0.000 0.193 2 S C -1.003 173.612 174.600 0.024 0.000 1.287 2 S CA 0.355 58.571 58.200 0.026 0.000 1.199 2 S CB 0.280 63.498 63.200 0.031 0.000 1.214 2 S HN 0.043 8.363 8.310 0.017 0.000 0.444 3 S N 3.321 119.034 115.700 0.022 0.000 2.689 3 S HA 0.401 4.881 4.470 0.017 0.000 0.306 3 S C 0.391 175.003 174.600 0.019 0.000 1.104 3 S CA -0.895 57.315 58.200 0.017 0.000 0.973 3 S CB 1.064 64.270 63.200 0.009 0.000 1.121 3 S HN 0.032 8.355 8.310 0.022 0.000 0.523 4 G N 0.288 109.097 108.800 0.014 0.000 2.940 4 G HA2 0.311 4.285 3.960 0.023 0.000 0.164 4 G HA3 0.311 4.280 3.960 0.015 0.000 0.164 4 G C -1.567 173.333 174.900 -0.001 0.000 1.326 4 G CA -0.445 44.663 45.100 0.014 0.000 1.020 4 G HN -0.177 8.119 8.290 0.010 0.000 0.586 5 S N -0.499 115.198 115.700 -0.005 0.000 2.388 5 S HA -0.061 4.397 4.470 -0.020 0.000 0.279 5 S C -0.837 173.753 174.600 -0.015 0.000 0.987 5 S CA -0.030 58.157 58.200 -0.021 0.000 0.993 5 S CB 1.209 64.381 63.200 -0.047 0.000 1.207 5 S HN 0.029 8.341 8.310 0.002 0.000 0.425 6 S N 3.297 118.990 115.700 -0.012 0.000 3.657 6 S HA -0.155 4.311 4.470 -0.006 0.000 0.793 6 S C -0.086 174.514 174.600 -0.000 0.000 1.375 6 S CA 0.622 58.818 58.200 -0.008 0.000 1.212 6 S CB 0.316 63.509 63.200 -0.012 0.000 0.468 6 S HN 0.248 8.550 8.310 -0.012 0.000 0.550 7 G N -1.018 107.783 108.800 0.002 0.000 2.507 7 G HA2 0.169 4.134 3.960 0.008 0.000 0.271 7 G HA3 0.169 4.133 3.960 0.006 0.000 0.271 7 G C -1.935 172.970 174.900 0.008 0.000 1.189 7 G CA -1.059 44.045 45.100 0.006 0.000 0.859 7 G HN -0.105 8.185 8.290 0.001 0.000 0.542 8 P HA 0.017 4.445 4.420 0.013 0.000 0.276 8 P C -1.101 176.205 177.300 0.010 0.000 1.264 8 P CA -0.160 62.948 63.100 0.013 0.000 0.769 8 P CB 0.445 32.154 31.700 0.015 0.000 0.840 9 Q N 4.142 123.948 119.800 0.010 0.000 2.788 9 Q HA 0.221 4.566 4.340 0.008 0.000 0.285 9 Q C -1.454 174.551 176.000 0.009 0.000 1.063 9 Q CA -0.318 55.490 55.803 0.009 0.000 0.958 9 Q CB -0.281 28.462 28.738 0.007 0.000 1.211 9 Q HN 0.396 8.672 8.270 0.010 0.000 0.478 10 L N 0.203 121.431 121.223 0.008 0.000 2.612 10 L HA 0.239 4.583 4.340 0.006 0.000 0.256 10 L C -1.063 175.809 176.870 0.004 0.000 0.949 10 L CA -0.371 54.473 54.840 0.006 0.000 0.867 10 L CB 2.466 44.529 42.059 0.007 0.000 1.417 10 L HN -0.143 8.092 8.230 0.008 0.000 0.414 11 V N 4.756 124.670 119.914 0.001 0.000 2.678 11 V HA -0.212 3.909 4.120 0.002 0.000 0.304 11 V C -0.927 175.163 176.094 -0.007 0.000 1.086 11 V CA 1.296 63.594 62.300 -0.003 0.000 1.246 11 V CB 0.865 32.684 31.823 -0.007 0.000 0.861 11 V HN 0.461 8.651 8.190 0.000 0.000 0.491 12 R N 6.576 127.073 120.500 -0.004 0.000 2.107 12 R HA 0.040 4.373 4.340 -0.011 0.000 0.195 12 R C 0.026 176.317 176.300 -0.016 0.000 1.214 12 R CA 0.188 56.285 56.100 -0.006 0.000 1.129 12 R CB 0.163 30.467 30.300 0.007 0.000 1.045 12 R HN 0.448 8.720 8.270 0.003 0.000 0.489 13 T N -1.376 113.183 114.554 0.009 0.000 0.541 13 T HA -0.330 4.066 4.350 0.077 0.000 0.774 13 T C -1.641 173.080 174.700 0.036 0.000 0.992 13 T CA 1.014 63.135 62.100 0.036 0.000 4.077 13 T CB -0.785 68.086 68.868 0.005 0.000 2.303 13 T HN -0.034 8.217 8.240 0.018 0.000 0.398 14 H N -0.269 118.802 119.070 0.002 0.000 2.878 14 H HA 0.218 4.775 4.556 0.002 0.000 0.290 14 H C -0.745 174.583 175.328 0.001 0.000 1.065 14 H CA 0.021 56.070 56.048 0.002 0.000 1.477 14 H CB -0.259 29.503 29.762 0.001 0.000 1.484 14 H HN 0.082 8.545 8.280 0.305 0.000 0.504 15 E N 4.125 124.303 120.200 -0.037 0.000 2.335 15 E HA 0.012 4.294 4.350 -0.112 0.000 0.280 15 E C -1.441 175.153 176.600 -0.011 0.000 0.918 15 E CA -0.680 55.677 56.400 -0.071 0.000 0.765 15 E CB 2.163 31.810 29.700 -0.089 0.000 1.218 15 E HN 0.177 8.555 8.360 0.030 0.000 0.425 16 D N 2.084 122.479 120.400 -0.009 0.000 2.232 16 D HA -0.012 4.635 4.640 0.011 0.000 0.220 16 D C 0.414 176.710 176.300 -0.007 0.000 0.982 16 D CA 0.987 54.988 54.000 0.002 0.000 0.892 16 D CB 0.927 41.730 40.800 0.005 0.000 1.040 16 D HN 0.325 8.683 8.370 -0.020 0.000 0.463 17 V N -2.794 117.111 119.914 -0.014 0.000 3.393 17 V HA -0.177 3.933 4.120 -0.017 0.000 0.296 17 V C -1.116 174.972 176.094 -0.011 0.000 1.204 17 V CA -1.026 61.264 62.300 -0.016 0.000 1.323 17 V CB -1.516 30.294 31.823 -0.021 0.000 1.017 17 V HN -0.034 8.145 8.190 -0.017 0.000 0.511 18 P HA 0.370 5.009 4.420 0.011 -0.212 0.289 18 P C -0.239 177.068 177.300 0.011 0.000 1.299 18 P CA -1.187 61.918 63.100 0.008 0.000 0.766 18 P CB 1.771 33.480 31.700 0.015 0.000 1.226 19 G N -3.717 105.099 108.800 0.027 0.000 2.890 19 G HA2 0.334 4.299 3.960 0.009 0.000 0.189 19 G HA3 0.334 4.309 3.960 0.025 0.000 0.189 19 G C -2.450 172.471 174.900 0.034 0.000 1.342 19 G CA -1.775 43.338 45.100 0.023 0.000 1.026 19 G HN 0.088 8.402 8.290 0.041 0.000 0.579 20 P HA 0.071 4.499 4.420 0.014 0.000 0.276 20 P C -0.334 177.000 177.300 0.058 0.000 1.235 20 P CA -0.601 62.516 63.100 0.028 0.000 0.772 20 P CB 0.522 32.235 31.700 0.021 0.000 0.871 21 V N -2.185 117.758 119.914 0.049 0.000 3.625 21 V HA -0.317 3.899 4.120 0.160 0.000 0.302 21 V C 0.743 176.909 176.094 0.121 0.000 1.112 21 V CA 0.441 62.798 62.300 0.096 0.000 1.173 21 V CB -0.138 31.678 31.823 -0.011 0.000 1.096 21 V HN -0.108 8.082 8.190 -0.001 0.000 0.486 22 G N 0.636 109.539 108.800 0.173 0.000 2.863 22 G HA2 -0.328 3.727 3.960 0.158 0.000 0.217 22 G HA3 -0.328 3.779 3.960 0.246 0.000 0.217 22 G C -1.383 173.668 174.900 0.253 0.000 1.315 22 G CA 1.754 46.976 45.100 0.204 0.000 0.796 22 G HN 0.195 8.466 8.290 0.199 0.138 0.669 23 H N -4.667 114.440 119.070 0.061 0.000 3.123 23 H HA 0.066 4.626 4.556 0.007 0.000 0.346 23 H C -1.394 173.943 175.328 0.014 0.000 1.138 23 H CA -2.374 53.685 56.048 0.017 0.000 1.273 23 H CB 1.176 30.933 29.762 -0.009 0.000 1.926 23 H HN -0.542 7.859 8.280 0.202 0.000 0.524 24 L N 4.535 125.675 121.223 -0.137 0.000 2.485 24 L HA -0.017 4.377 4.340 -0.105 -0.117 0.275 24 L C 0.011 176.550 176.870 -0.552 0.000 1.207 24 L CA 1.350 56.022 54.840 -0.280 0.000 0.855 24 L CB 0.032 41.926 42.059 -0.274 0.000 1.114 24 L HN 0.534 8.739 8.230 -0.042 0.000 0.485 25 S N 2.755 118.128 115.700 -0.546 0.000 2.575 25 S HA 0.169 4.325 4.470 -0.523 0.000 0.278 25 S C -2.091 172.372 174.600 -0.229 0.000 1.139 25 S CA -0.710 57.211 58.200 -0.466 0.000 0.954 25 S CB 2.665 65.666 63.200 -0.331 0.000 1.054 25 S HN 0.653 8.787 8.310 -0.292 0.000 0.483 26 F N 2.307 122.263 119.950 0.011 0.000 2.507 26 F HA 1.038 5.825 4.527 0.018 -0.249 0.325 26 F C 0.607 176.404 175.800 -0.005 0.000 1.116 26 F CA -2.650 55.358 58.000 0.014 0.000 0.930 26 F CB 2.700 41.717 39.000 0.027 0.000 1.146 26 F HN 0.193 8.396 8.300 -0.161 0.000 0.447 27 S N 1.876 117.679 115.700 0.170 0.000 2.720 27 S HA 0.173 4.689 4.470 0.078 0.000 0.287 27 S C -0.831 173.786 174.600 0.028 0.000 1.168 27 S CA -0.887 57.356 58.200 0.072 0.000 0.832 27 S CB 2.925 66.145 63.200 0.032 0.000 1.166 27 S HN 0.374 8.788 8.310 0.173 0.000 0.493 28 E N -1.201 119.001 120.200 0.003 0.000 2.294 28 E HA -0.364 3.974 4.350 -0.020 0.000 0.228 28 E C -1.281 175.295 176.600 -0.039 0.000 1.253 28 E CA 1.319 57.706 56.400 -0.023 0.000 0.716 28 E CB -2.031 27.647 29.700 -0.037 0.000 1.184 28 E HN 0.396 8.760 8.360 0.006 0.000 0.374 29 I N -3.271 117.283 120.570 -0.027 0.000 2.779 29 I HA -0.143 4.083 4.170 -0.090 -0.109 0.285 29 I C 0.060 176.140 176.117 -0.061 0.000 1.134 29 I CA 0.614 61.880 61.300 -0.056 0.000 1.398 29 I CB 0.418 38.397 38.000 -0.034 0.000 1.404 29 I HN -0.250 7.957 8.210 -0.003 0.001 0.587 30 L N 2.432 123.602 121.223 -0.088 0.000 3.055 30 L HA 0.382 4.689 4.340 -0.054 0.000 0.230 30 L C -0.311 176.514 176.870 -0.075 0.000 2.033 30 L CA -1.051 53.743 54.840 -0.075 0.000 2.253 30 L CB 1.977 43.986 42.059 -0.083 0.000 2.286 30 L HN 0.201 8.358 8.230 -0.123 0.000 0.575 31 D N -3.449 116.907 120.400 -0.073 0.000 2.380 31 D HA -0.119 4.496 4.640 -0.042 0.000 0.212 31 D C -0.377 175.871 176.300 -0.086 0.000 1.021 31 D CA 2.155 56.121 54.000 -0.057 0.000 0.884 31 D CB 0.883 41.663 40.800 -0.034 0.000 1.001 31 D HN 0.285 8.611 8.370 -0.073 0.000 0.506 32 T N -7.822 106.657 114.554 -0.125 0.000 3.769 32 T HA 0.042 4.254 4.350 -0.230 0.000 0.317 32 T C -2.050 172.511 174.700 -0.231 0.000 0.931 32 T CA -0.825 61.170 62.100 -0.174 0.000 1.005 32 T CB 0.240 69.048 68.868 -0.100 0.000 1.202 32 T HN -0.392 7.777 8.240 -0.118 0.000 0.501 33 S N -0.068 115.490 115.700 -0.237 0.000 2.584 33 S HA 0.561 4.990 4.470 -0.331 -0.158 0.280 33 S C -2.316 172.147 174.600 -0.228 0.000 1.162 33 S CA -0.852 57.198 58.200 -0.251 0.000 0.951 33 S CB 2.781 65.872 63.200 -0.182 0.000 1.108 33 S HN -0.603 7.582 8.310 -0.208 0.000 0.464 34 L N -3.103 117.961 121.223 -0.265 0.000 2.465 34 L HA 0.716 5.160 4.340 -0.141 -0.189 0.257 34 L C -2.379 174.402 176.870 -0.150 0.000 0.988 34 L CA -0.922 53.800 54.840 -0.197 0.000 0.827 34 L CB 4.079 45.995 42.059 -0.239 0.000 1.397 34 L HN 0.394 8.425 8.230 -0.333 0.000 0.410 35 K N 1.094 121.460 120.400 -0.056 0.000 2.130 35 K HA 0.370 4.791 4.320 -0.018 -0.112 0.268 35 K C -1.492 175.201 176.600 0.155 0.000 0.983 35 K CA -0.952 55.339 56.287 0.008 0.000 0.893 35 K CB 2.082 34.569 32.500 -0.020 0.000 1.066 35 K HN 0.501 8.730 8.250 -0.036 0.000 0.450 36 V N 6.007 126.067 119.914 0.242 0.000 2.495 36 V HA 0.877 5.559 4.120 0.627 -0.186 0.298 36 V C -1.534 174.723 176.094 0.272 0.000 1.031 36 V CA -1.931 60.644 62.300 0.458 0.000 0.871 36 V CB 2.424 34.612 31.823 0.607 0.000 0.988 36 V HN 1.068 9.256 8.190 0.216 0.131 0.432 37 S N 6.107 121.919 115.700 0.186 0.000 2.599 37 S HA 0.867 5.188 4.470 -0.499 -0.149 0.287 37 S C -2.128 172.478 174.600 0.010 0.000 1.105 37 S CA -1.756 56.355 58.200 -0.148 0.000 0.899 37 S CB 2.814 65.895 63.200 -0.197 0.000 1.100 37 S HN 1.095 9.415 8.310 0.226 0.125 0.482 38 W N -0.825 120.361 121.300 -0.190 0.000 2.894 38 W HA 0.614 5.328 4.660 -0.358 -0.268 0.424 38 W C -2.728 173.678 176.519 -0.188 0.000 1.072 38 W CA -0.515 56.684 57.345 -0.243 0.000 1.194 38 W CB 1.631 30.969 29.460 -0.204 0.000 1.471 38 W HN 0.304 7.998 8.180 -0.810 0.000 0.608 39 Q N -0.703 119.204 119.800 0.177 0.000 2.683 39 Q HA 0.125 4.447 4.340 -0.029 0.000 0.302 39 Q C -1.455 174.656 176.000 0.185 0.000 1.042 39 Q CA -1.720 54.145 55.803 0.105 0.000 0.773 39 Q CB 2.824 31.650 28.738 0.148 0.000 1.508 39 Q HN -0.308 8.150 8.270 0.313 0.000 0.459 40 E N 0.871 121.168 120.200 0.161 0.000 2.313 40 E HA 0.199 4.755 4.350 0.344 0.000 0.276 40 E C -1.572 175.145 176.600 0.195 0.000 1.031 40 E CA -2.124 54.416 56.400 0.234 0.000 0.857 40 E CB 0.465 30.290 29.700 0.208 0.000 1.040 40 E HN 0.139 8.571 8.360 0.119 0.000 0.408 41 P HA 0.111 4.609 4.420 0.130 0.000 0.274 41 P C 0.145 177.511 177.300 0.110 0.000 1.231 41 P CA -0.590 62.599 63.100 0.149 0.000 0.790 41 P CB 1.138 32.927 31.700 0.149 0.000 0.951 42 G N 0.079 108.927 108.800 0.080 0.000 2.744 42 G HA2 -0.125 3.872 3.960 0.062 0.000 0.211 42 G HA3 -0.125 3.865 3.960 0.050 0.000 0.211 42 G C 0.004 174.934 174.900 0.050 0.000 1.143 42 G CA 0.579 45.715 45.100 0.060 0.000 0.788 42 G HN 0.299 8.634 8.290 0.075 0.000 0.534 43 E N -0.491 119.741 120.200 0.053 0.000 2.511 43 E HA 0.238 4.608 4.350 0.034 0.000 0.214 43 E C 0.126 176.750 176.600 0.040 0.000 1.062 43 E CA -1.276 55.148 56.400 0.039 0.000 1.213 43 E CB -1.159 28.560 29.700 0.031 0.000 1.214 43 E HN 0.042 8.386 8.360 0.063 0.054 0.441 44 K N -1.003 119.427 120.400 0.049 0.000 2.163 44 K HA -0.415 3.935 4.320 0.050 0.000 0.210 44 K C -0.518 176.094 176.600 0.019 0.000 1.048 44 K CA 2.556 58.868 56.287 0.042 0.000 0.928 44 K CB -0.224 32.304 32.500 0.047 0.000 0.716 44 K HN -0.374 7.836 8.250 0.056 0.074 0.459 45 N N -3.097 115.615 118.700 0.019 0.000 2.698 45 N HA -0.279 4.469 4.740 0.014 0.000 0.258 45 N C -1.006 174.506 175.510 0.005 0.000 0.978 45 N CA 0.700 53.757 53.050 0.012 0.000 0.777 45 N CB -0.966 37.526 38.487 0.009 0.000 0.907 45 N HN 0.109 8.490 8.380 0.025 0.013 0.543 46 G N -3.758 105.046 108.800 0.006 0.000 2.280 46 G HA2 -0.228 3.733 3.960 0.002 0.000 0.277 46 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.277 46 G C -2.324 172.575 174.900 -0.001 0.000 1.288 46 G CA -0.558 44.542 45.100 -0.000 0.000 1.075 46 G HN -0.632 7.665 8.290 0.012 0.000 0.480 47 I N 3.035 123.600 120.570 -0.009 0.000 2.347 47 I HA 0.145 4.315 4.170 -0.001 0.000 0.283 47 I C -0.374 175.723 176.117 -0.035 0.000 1.058 47 I CA -1.772 59.522 61.300 -0.011 0.000 1.202 47 I CB -0.626 37.370 38.000 -0.006 0.000 1.386 47 I HN 0.046 8.249 8.210 -0.013 0.000 0.475 48 L N 7.043 128.236 121.223 -0.049 0.000 2.628 48 L HA -0.306 4.045 4.340 -0.139 -0.094 0.292 48 L C 0.432 177.230 176.870 -0.119 0.000 1.250 48 L CA 1.394 56.158 54.840 -0.126 0.000 0.892 48 L CB -0.573 41.372 42.059 -0.190 0.000 1.138 48 L HN 0.459 8.674 8.230 -0.024 0.000 0.502 49 T N -3.190 111.278 114.554 -0.143 0.000 3.001 49 T HA 0.180 4.491 4.350 -0.065 0.000 0.251 49 T C -0.188 174.450 174.700 -0.103 0.000 1.040 49 T CA 0.086 62.128 62.100 -0.097 0.000 0.985 49 T CB 1.773 70.593 68.868 -0.079 0.000 1.011 49 T HN 1.112 9.106 8.240 -0.171 0.144 0.509 50 G N 0.491 109.165 108.800 -0.209 0.000 2.327 50 G HA2 0.115 4.157 3.960 -0.046 0.000 0.291 50 G HA3 0.115 4.144 3.960 -0.006 -0.073 0.291 50 G C -3.444 171.250 174.900 -0.343 0.000 1.290 50 G CA 0.659 45.674 45.100 -0.142 0.000 0.857 50 G HN -0.537 7.552 8.290 -0.335 0.000 0.520 51 Y N -2.291 118.118 120.300 0.182 0.000 2.421 51 Y HA 0.304 4.963 4.550 0.063 -0.071 0.339 51 Y C -1.968 173.984 175.900 0.085 0.000 0.996 51 Y CA -0.758 57.417 58.100 0.124 0.000 1.046 51 Y CB 5.083 43.686 38.460 0.239 0.000 1.226 51 Y HN 0.598 8.959 8.280 0.337 0.121 0.445 52 R N 4.782 125.354 120.500 0.121 0.000 2.229 52 R HA 0.406 4.856 4.340 -0.038 -0.132 0.332 52 R C -1.744 174.442 176.300 -0.189 0.000 0.989 52 R CA -1.181 54.892 56.100 -0.045 0.000 0.842 52 R CB 1.591 31.860 30.300 -0.052 0.000 1.119 52 R HN 0.381 8.592 8.270 0.091 0.114 0.456 53 I N 7.090 127.521 120.570 -0.232 0.000 2.525 53 I HA 0.998 5.191 4.170 -0.287 -0.195 0.301 53 I C -2.198 173.748 176.117 -0.286 0.000 0.992 53 I CA -2.153 58.997 61.300 -0.250 0.000 1.162 53 I CB 3.767 41.669 38.000 -0.163 0.000 1.332 53 I HN -0.142 7.938 8.210 -0.216 0.000 0.458 54 S N 6.402 121.974 115.700 -0.214 0.000 2.689 54 S HA 0.496 4.762 4.470 -0.531 -0.114 0.274 54 S C -1.775 172.765 174.600 -0.099 0.000 1.176 54 S CA -0.724 57.296 58.200 -0.300 0.000 1.014 54 S CB 2.063 65.096 63.200 -0.279 0.000 1.071 54 S HN 0.704 8.839 8.310 -0.127 0.099 0.478 55 W N 2.386 123.655 121.300 -0.052 0.000 2.512 55 W HA 0.806 5.623 4.660 0.018 -0.147 0.335 55 W C -1.510 175.035 176.519 0.043 0.000 1.088 55 W CA -1.675 55.673 57.345 0.005 0.000 1.236 55 W CB 2.569 32.028 29.460 -0.003 0.000 1.307 55 W HN 0.364 8.096 8.180 -0.747 0.000 0.567 56 E N -2.180 118.257 120.200 0.395 0.000 2.388 56 E HA 0.475 5.269 4.350 0.402 -0.203 0.281 56 E C -0.991 175.782 176.600 0.288 0.000 1.046 56 E CA -1.126 55.457 56.400 0.304 0.000 0.825 56 E CB 3.124 32.870 29.700 0.076 0.000 1.243 56 E HN 0.279 8.886 8.360 0.412 0.000 0.438 57 E N 1.969 122.200 120.200 0.051 0.000 2.570 57 E HA -0.302 3.392 4.350 -1.217 -0.075 0.263 57 E C 0.843 177.363 176.600 -0.135 0.000 1.390 57 E CA 2.096 58.230 56.400 -0.442 0.000 1.115 57 E CB 0.359 29.790 29.700 -0.450 0.000 0.970 57 E HN -0.156 8.259 8.360 0.091 0.000 0.545 58 Y N 1.852 121.995 120.300 -0.261 0.000 2.049 58 Y HA -0.272 4.243 4.550 -0.059 0.000 0.277 58 Y C -0.488 175.370 175.900 -0.071 0.000 1.143 58 Y CA 3.278 61.311 58.100 -0.113 0.000 1.115 58 Y CB 0.493 38.887 38.460 -0.111 0.000 0.975 58 Y HN 0.017 8.212 8.280 -0.142 0.000 0.487 59 N N -4.343 114.120 118.700 -0.396 0.000 2.642 59 N HA 0.007 4.470 4.740 -0.461 0.000 0.308 59 N C -1.454 173.943 175.510 -0.189 0.000 1.914 59 N CA -0.512 52.267 53.050 -0.451 0.000 0.893 59 N CB -0.680 37.453 38.487 -0.589 0.000 1.322 59 N HN -0.008 8.325 8.380 -0.078 0.000 0.490 60 R N 0.634 121.053 120.500 -0.136 0.000 2.734 60 R HA 0.252 4.545 4.340 -0.078 0.000 0.268 60 R C -0.004 176.260 176.300 -0.060 0.000 1.785 60 R CA 0.034 56.085 56.100 -0.083 0.000 1.461 60 R CB 1.114 31.373 30.300 -0.067 0.000 1.308 60 R HN -0.532 7.655 8.270 -0.138 0.000 0.586 61 T N 4.123 118.636 114.554 -0.067 0.000 2.833 61 T HA -0.302 4.149 4.350 -0.058 -0.136 0.269 61 T C 1.179 175.850 174.700 -0.048 0.000 1.054 61 T CA 3.725 65.788 62.100 -0.061 0.000 1.135 61 T CB -0.121 68.705 68.868 -0.071 0.000 0.869 61 T HN 0.175 8.368 8.240 -0.078 0.000 0.466 62 N N -1.478 117.199 118.700 -0.038 0.000 2.322 62 N HA -0.168 4.551 4.740 -0.035 0.000 0.189 62 N C 0.486 175.990 175.510 -0.010 0.000 1.012 62 N CA 2.213 55.247 53.050 -0.026 0.000 0.880 62 N CB -0.644 37.833 38.487 -0.017 0.000 0.967 62 N HN 0.197 8.539 8.380 -0.041 0.014 0.439 63 T N -5.733 108.827 114.554 0.010 0.000 3.258 63 T HA 0.063 4.452 4.350 0.065 0.000 0.259 63 T C -0.875 173.863 174.700 0.063 0.000 0.963 63 T CA -0.642 61.499 62.100 0.068 0.000 0.919 63 T CB 0.635 69.575 68.868 0.120 0.000 1.110 63 T HN -0.355 7.720 8.240 -0.001 0.164 0.550 64 R N 1.862 122.334 120.500 -0.046 0.000 2.540 64 R HA 0.786 5.295 4.340 -0.124 -0.244 0.287 64 R C -1.209 174.904 176.300 -0.312 0.000 0.980 64 R CA -0.555 55.451 56.100 -0.156 0.000 0.966 64 R CB 2.022 32.235 30.300 -0.145 0.000 1.106 64 R HN 0.079 8.179 8.270 -0.057 0.135 0.480 65 V N 2.960 122.511 119.914 -0.605 0.000 3.074 65 V HA 0.292 4.091 4.120 -0.535 0.000 0.314 65 V C -1.708 173.923 176.094 -0.772 0.000 1.117 65 V CA -2.753 59.072 62.300 -0.791 0.000 1.014 65 V CB 4.530 35.585 31.823 -1.280 0.000 1.057 65 V HN 0.062 7.827 8.190 -0.707 0.000 0.438 66 T N 6.627 120.753 114.554 -0.713 0.000 2.892 66 T HA 0.299 4.283 4.350 -0.610 0.000 0.311 66 T C -1.529 172.766 174.700 -0.675 0.000 1.033 66 T CA -0.736 60.990 62.100 -0.624 0.000 0.991 66 T CB 0.347 68.951 68.868 -0.440 0.000 0.981 66 T HN 0.045 7.877 8.240 -0.681 0.000 0.457 67 H N 7.301 125.995 119.070 -0.628 0.000 2.651 67 H HA 0.331 4.684 4.556 -0.337 0.000 0.353 67 H C -1.912 173.096 175.328 -0.533 0.000 1.178 67 H CA -1.192 54.564 56.048 -0.485 0.000 1.224 67 H CB 3.667 33.133 29.762 -0.493 0.000 1.702 67 H HN 0.534 8.473 8.280 -0.568 0.000 0.550 68 Y N -0.832 119.525 120.300 0.095 0.000 2.442 68 Y HA 0.278 4.989 4.550 0.059 -0.125 0.344 68 Y C -0.588 175.376 175.900 0.108 0.000 0.976 68 Y CA -1.027 57.117 58.100 0.073 0.000 1.040 68 Y CB 3.144 41.639 38.460 0.058 0.000 1.228 68 Y HN 0.283 8.699 8.280 0.226 0.000 0.451 69 L N 0.992 122.425 121.223 0.349 0.000 2.350 69 L HA 0.704 5.206 4.340 0.271 0.000 0.260 69 L C -2.203 174.845 176.870 0.297 0.000 1.015 69 L CA -3.477 51.560 54.840 0.328 0.000 0.821 69 L CB 2.678 44.989 42.059 0.420 0.000 1.370 69 L HN 0.458 8.919 8.230 0.384 0.000 0.416 70 P HA 0.221 4.715 4.420 0.125 0.000 0.279 70 P C -0.246 177.203 177.300 0.249 0.000 1.282 70 P CA -1.175 62.032 63.100 0.179 0.000 0.788 70 P CB 0.802 32.581 31.700 0.131 0.000 1.139 71 N N -1.063 117.721 118.700 0.141 0.000 2.362 71 N HA -0.210 4.627 4.740 0.161 0.000 0.204 71 N C -0.025 175.635 175.510 0.251 0.000 1.166 71 N CA 0.586 53.730 53.050 0.157 0.000 0.831 71 N CB -0.841 37.654 38.487 0.014 0.000 1.008 71 N HN 0.520 8.950 8.380 0.083 0.000 0.472 72 V N -7.971 112.074 119.914 0.219 0.000 3.455 72 V HA 0.245 4.446 4.120 0.135 0.000 0.250 72 V C -0.939 175.224 176.094 0.116 0.000 1.230 72 V CA -0.496 61.891 62.300 0.144 0.000 1.105 72 V CB 0.335 32.212 31.823 0.090 0.000 0.850 72 V HN -0.447 7.763 8.190 0.217 0.111 0.461 73 T N 3.334 117.985 114.554 0.162 0.000 2.875 73 T HA 0.186 4.509 4.350 -0.046 0.000 0.284 73 T C -0.728 173.935 174.700 -0.062 0.000 0.995 73 T CA 0.815 62.944 62.100 0.049 0.000 1.060 73 T CB 1.641 70.575 68.868 0.111 0.000 0.967 73 T HN -0.861 7.527 8.240 0.246 0.000 0.476 74 L N -0.402 120.506 121.223 -0.525 0.000 3.386 74 L HA 0.248 3.772 4.340 -1.360 0.000 0.307 74 L C -1.882 173.518 176.870 -2.450 0.000 1.235 74 L CA -0.228 53.710 54.840 -1.504 0.000 1.056 74 L CB 0.795 42.228 42.059 -1.043 0.000 1.453 74 L HN 0.209 8.159 8.230 -0.467 0.000 0.615 75 E N -1.435 118.013 120.200 -1.253 0.000 2.383 75 E HA 0.652 4.483 4.350 -1.124 -0.156 0.275 75 E C -1.734 174.760 176.600 -0.175 0.000 0.918 75 E CA -1.792 54.134 56.400 -0.790 0.000 0.764 75 E CB 3.855 33.297 29.700 -0.430 0.000 1.252 75 E HN -0.643 7.309 8.360 -0.681 0.000 0.449 76 Y N 0.540 120.804 120.300 -0.059 0.000 2.521 76 Y HA 0.092 4.655 4.550 0.022 0.000 0.332 76 Y C -2.787 173.158 175.900 0.075 0.000 1.121 76 Y CA -0.363 57.791 58.100 0.090 0.000 1.037 76 Y CB 4.385 43.027 38.460 0.304 0.000 1.330 76 Y HN 1.008 9.273 8.280 0.175 0.120 0.452 77 R N 6.167 126.422 120.500 -0.407 0.000 2.265 77 R HA 0.148 4.515 4.340 -0.115 -0.095 0.314 77 R C -1.185 174.971 176.300 -0.240 0.000 1.053 77 R CA -0.295 55.639 56.100 -0.277 0.000 0.931 77 R CB 0.689 30.796 30.300 -0.321 0.000 1.024 77 R HN 0.305 8.063 8.270 -0.854 0.000 0.457 78 V N 6.712 126.484 119.914 -0.236 0.000 2.617 78 V HA 0.183 3.818 4.120 -0.808 0.000 0.298 78 V C -1.140 174.584 176.094 -0.617 0.000 1.048 78 V CA -0.358 61.544 62.300 -0.663 0.000 0.964 78 V CB 2.446 33.770 31.823 -0.832 0.000 1.004 78 V HN 1.041 8.984 8.190 -0.202 0.125 0.466 79 T N -1.114 112.997 114.554 -0.738 0.000 2.932 79 T HA 0.422 4.724 4.350 -0.377 -0.178 0.318 79 T C -0.383 174.143 174.700 -0.290 0.000 1.265 79 T CA -1.664 60.200 62.100 -0.392 0.000 1.036 79 T CB 3.265 72.015 68.868 -0.197 0.000 1.209 79 T HN -0.066 7.490 8.240 -1.140 0.000 0.484 80 G N 3.614 112.305 108.800 -0.182 0.000 2.141 80 G HA2 -0.285 3.664 3.960 -0.019 0.000 0.195 80 G HA3 -0.285 3.703 3.960 0.047 0.000 0.195 80 G C -0.624 174.237 174.900 -0.065 0.000 1.012 80 G CA 0.070 45.140 45.100 -0.049 0.000 0.696 80 G HN 0.028 8.206 8.290 -0.188 0.000 0.508 81 L N -3.879 117.203 121.223 -0.236 0.000 2.985 81 L HA 0.238 4.461 4.340 -0.195 0.000 0.201 81 L C -0.245 176.604 176.870 -0.035 0.000 1.291 81 L CA -1.124 53.500 54.840 -0.361 0.000 1.141 81 L CB 1.229 42.686 42.059 -1.003 0.000 2.131 81 L HN -0.771 7.184 8.230 -0.289 0.102 0.538 82 T N -0.471 114.147 114.554 0.107 0.000 2.893 82 T HA 0.169 4.576 4.350 0.094 0.000 0.293 82 T C -0.842 173.937 174.700 0.133 0.000 1.027 82 T CA -0.685 61.530 62.100 0.192 0.000 0.988 82 T CB 2.611 71.653 68.868 0.292 0.000 1.043 82 T HN -0.133 8.122 8.240 0.025 0.000 0.461 83 A N 4.568 127.426 122.820 0.064 0.000 2.462 83 A HA -0.007 4.368 4.320 0.015 -0.046 0.243 83 A C -0.037 177.581 177.584 0.056 0.000 1.076 83 A CA 0.058 52.117 52.037 0.036 0.000 0.773 83 A CB 0.554 19.562 19.000 0.014 0.000 1.010 83 A HN 0.272 8.452 8.150 0.051 0.000 0.493 84 L N -2.044 119.205 121.223 0.043 0.000 3.879 84 L HA -0.415 3.946 4.340 0.035 0.000 0.481 84 L C -0.732 176.172 176.870 0.056 0.000 1.232 84 L CA 0.962 55.825 54.840 0.039 0.000 0.736 84 L CB -3.062 39.009 42.059 0.020 0.000 1.511 84 L HN 0.413 8.660 8.230 0.028 0.000 0.830 85 T N -0.646 113.975 114.554 0.111 0.000 2.933 85 T HA 0.257 4.623 4.350 0.027 0.000 0.305 85 T C -1.371 173.416 174.700 0.145 0.000 1.092 85 T CA -1.146 61.018 62.100 0.107 0.000 1.008 85 T CB 3.555 72.526 68.868 0.173 0.000 1.102 85 T HN 0.298 8.622 8.240 0.141 0.000 0.469 86 T N 7.812 122.361 114.554 -0.009 0.000 2.851 86 T HA -0.037 4.370 4.350 0.095 0.000 0.298 86 T C -1.418 173.247 174.700 -0.059 0.000 0.977 86 T CA 1.600 63.708 62.100 0.013 0.000 1.126 86 T CB 0.366 69.179 68.868 -0.092 0.000 0.916 86 T HN 0.411 8.608 8.240 -0.072 0.000 0.529 87 Y N 5.736 126.074 120.300 0.064 0.000 2.609 87 Y HA 0.067 4.698 4.550 0.107 -0.017 0.342 87 Y C -1.742 174.204 175.900 0.077 0.000 1.058 87 Y CA -0.463 57.676 58.100 0.065 0.000 1.055 87 Y CB 4.998 43.450 38.460 -0.014 0.000 1.292 87 Y HN 1.088 9.384 8.280 0.253 0.136 0.476 88 T N 3.922 118.633 114.554 0.262 0.000 2.881 88 T HA 0.564 5.253 4.350 0.223 -0.205 0.291 88 T C -1.464 173.361 174.700 0.208 0.000 0.990 88 T CA -0.672 61.552 62.100 0.207 0.000 0.976 88 T CB 1.486 70.444 68.868 0.149 0.000 0.970 88 T HN 1.277 9.561 8.240 0.295 0.133 0.438 89 I N 7.632 128.340 120.570 0.230 0.000 2.339 89 I HA 0.316 4.764 4.170 0.235 -0.137 0.290 89 I C -1.238 175.002 176.117 0.204 0.000 0.994 89 I CA -3.150 58.299 61.300 0.248 0.000 1.191 89 I CB -0.539 37.616 38.000 0.259 0.000 1.343 89 I HN 0.436 8.826 8.210 0.299 0.000 0.458 90 E N 7.963 128.215 120.200 0.087 0.000 2.133 90 E HA 0.411 4.908 4.350 0.018 -0.137 0.274 90 E C -1.096 175.432 176.600 -0.121 0.000 0.930 90 E CA -1.165 55.230 56.400 -0.009 0.000 0.770 90 E CB 1.678 31.356 29.700 -0.037 0.000 1.104 90 E HN 1.168 9.448 8.360 0.071 0.123 0.403 91 V N 5.397 125.185 119.914 -0.210 0.000 2.357 91 V HA 0.248 4.182 4.120 -0.505 -0.117 0.284 91 V C -1.459 174.419 176.094 -0.361 0.000 1.018 91 V CA -1.485 60.519 62.300 -0.492 0.000 0.841 91 V CB 0.730 31.998 31.823 -0.926 0.000 0.991 91 V HN 0.865 8.846 8.190 -0.148 0.119 0.437 92 A N 7.726 130.389 122.820 -0.261 0.000 2.313 92 A HA 0.789 5.159 4.320 -0.088 -0.102 0.323 92 A C -2.109 175.502 177.584 0.045 0.000 1.133 92 A CA -2.812 49.165 52.037 -0.099 0.000 0.847 92 A CB 3.811 22.768 19.000 -0.072 0.000 1.308 92 A HN 1.253 9.107 8.150 -0.270 0.134 0.475 93 A N -1.181 121.686 122.820 0.079 0.000 2.350 93 A HA 0.467 4.931 4.320 0.093 -0.088 0.324 93 A C -2.121 175.418 177.584 -0.075 0.000 1.118 93 A CA -1.527 50.536 52.037 0.043 0.000 0.783 93 A CB 2.910 21.971 19.000 0.102 0.000 1.236 93 A HN 0.150 8.319 8.150 0.031 0.000 0.457 94 M N 2.207 121.699 119.600 -0.180 0.000 2.383 94 M HA 0.722 5.330 4.480 -0.058 -0.163 0.325 94 M C -0.026 176.189 176.300 -0.142 0.000 1.092 94 M CA -0.903 54.333 55.300 -0.106 0.000 0.961 94 M CB 3.326 35.898 32.600 -0.047 0.000 1.672 94 M HN 1.256 9.199 8.290 -0.366 0.128 0.438 95 T N 1.214 115.715 114.554 -0.087 0.000 2.768 95 T HA 0.501 4.885 4.350 -0.093 -0.089 0.268 95 T C 0.429 175.095 174.700 -0.057 0.000 0.969 95 T CA -2.312 59.743 62.100 -0.075 0.000 1.008 95 T CB 2.094 70.930 68.868 -0.053 0.000 1.371 95 T HN 0.994 9.068 8.240 -0.062 0.128 0.587 96 S N -0.785 114.889 115.700 -0.044 0.000 2.607 96 S HA -0.121 4.323 4.470 -0.042 0.000 0.224 96 S C 0.320 174.902 174.600 -0.030 0.000 0.969 96 S CA 1.949 60.127 58.200 -0.036 0.000 0.927 96 S CB -0.634 62.549 63.200 -0.027 0.000 0.772 96 S HN 0.201 8.487 8.310 -0.039 0.000 0.533 97 K N -0.151 120.232 120.400 -0.029 0.000 2.344 97 K HA 0.062 4.370 4.320 -0.020 0.000 0.200 97 K C -0.152 176.434 176.600 -0.024 0.000 1.132 97 K CA -0.109 56.165 56.287 -0.022 0.000 0.935 97 K CB 1.157 33.648 32.500 -0.015 0.000 1.089 97 K HN -0.712 7.436 8.250 -0.033 0.082 0.496 98 G N -1.283 107.500 108.800 -0.028 0.000 2.367 98 G HA2 -0.159 3.785 3.960 -0.027 0.000 0.272 98 G HA3 -0.159 3.790 3.960 -0.018 0.000 0.272 98 G C -2.994 171.892 174.900 -0.022 0.000 1.271 98 G CA 0.008 45.093 45.100 -0.024 0.000 0.893 98 G HN -0.928 7.342 8.290 -0.033 0.000 0.485 99 Q N 1.705 121.500 119.800 -0.008 0.000 2.230 99 Q HA 0.785 5.314 4.340 -0.014 -0.198 0.253 99 Q C -0.440 175.551 176.000 -0.014 0.000 0.919 99 Q CA -0.603 55.197 55.803 -0.006 0.000 0.908 99 Q CB 2.609 31.357 28.738 0.016 0.000 1.245 99 Q HN 0.217 8.485 8.270 -0.003 0.000 0.437 100 G N 3.269 112.060 108.800 -0.015 0.000 2.890 100 G HA2 0.357 4.304 3.960 -0.021 0.000 0.189 100 G HA3 0.357 4.557 3.960 -0.012 -0.247 0.189 100 G C -1.420 173.469 174.900 -0.017 0.000 1.342 100 G CA -1.019 44.071 45.100 -0.016 0.000 1.026 100 G HN 0.334 8.616 8.290 -0.014 0.000 0.579 101 Q N -0.974 118.817 119.800 -0.015 0.000 2.616 101 Q HA -0.269 4.057 4.340 -0.023 0.000 0.269 101 Q C -1.571 174.415 176.000 -0.024 0.000 1.148 101 Q CA 1.382 57.175 55.803 -0.017 0.000 1.003 101 Q CB 0.671 29.404 28.738 -0.009 0.000 1.322 101 Q HN -0.172 8.091 8.270 -0.011 0.000 0.518 102 V N -1.020 118.875 119.914 -0.032 0.000 2.808 102 V HA 0.219 4.433 4.120 -0.069 -0.135 0.308 102 V C -1.278 174.790 176.094 -0.042 0.000 1.099 102 V CA -1.431 60.837 62.300 -0.053 0.000 0.920 102 V CB 3.682 35.468 31.823 -0.062 0.000 1.014 102 V HN -0.046 8.128 8.190 -0.026 0.000 0.425 103 S N 9.142 124.804 115.700 -0.063 0.000 2.404 103 S HA 0.202 4.666 4.470 -0.010 0.000 0.309 103 S C -1.972 172.625 174.600 -0.006 0.000 1.076 103 S CA -0.482 57.699 58.200 -0.032 0.000 1.095 103 S CB 0.737 63.914 63.200 -0.039 0.000 0.972 103 S HN 0.838 8.963 8.310 -0.110 0.119 0.484 104 A N 7.826 130.662 122.820 0.027 0.000 2.258 104 A HA 0.642 5.194 4.320 0.096 -0.174 0.316 104 A C -1.006 176.648 177.584 0.116 0.000 1.279 104 A CA -1.457 50.624 52.037 0.073 0.000 0.876 104 A CB 1.359 20.388 19.000 0.047 0.000 1.170 104 A HN 0.424 8.586 8.150 0.021 0.000 0.520 105 S N 4.080 119.905 115.700 0.209 0.000 2.502 105 S HA 0.255 4.823 4.470 0.163 0.000 0.304 105 S C -0.665 174.156 174.600 0.369 0.000 1.097 105 S CA -1.091 57.256 58.200 0.245 0.000 1.045 105 S CB 2.705 65.993 63.200 0.148 0.000 1.019 105 S HN 0.327 8.811 8.310 0.290 0.000 0.481 106 T N 7.023 121.743 114.554 0.278 0.000 2.851 106 T HA 0.275 4.955 4.350 0.254 -0.178 0.298 106 T C -0.818 174.064 174.700 0.304 0.000 0.977 106 T CA 1.076 63.333 62.100 0.261 0.000 1.126 106 T CB 0.526 69.516 68.868 0.204 0.000 0.916 106 T HN 0.313 8.680 8.240 0.212 0.000 0.529 107 I N 7.152 127.859 120.570 0.228 0.000 2.644 107 I HA 0.258 4.556 4.170 0.213 0.000 0.291 107 I C -2.140 174.043 176.117 0.111 0.000 1.180 107 I CA -1.428 59.968 61.300 0.160 0.000 1.040 107 I CB 3.890 41.875 38.000 -0.025 0.000 1.255 107 I HN 1.123 9.320 8.210 0.197 0.131 0.422 108 S N 8.944 124.703 115.700 0.099 0.000 2.429 108 S HA 0.571 5.332 4.470 0.162 -0.194 0.302 108 S C 0.401 175.040 174.600 0.064 0.000 1.115 108 S CA -1.279 56.981 58.200 0.099 0.000 1.095 108 S CB 0.543 63.778 63.200 0.058 0.000 0.987 108 S HN 0.053 8.422 8.310 0.099 0.000 0.474 109 S N 6.313 122.062 115.700 0.082 0.000 2.558 109 S HA -0.293 4.129 4.470 -0.079 0.000 0.297 109 S C 1.299 175.899 174.600 -0.000 0.000 1.283 109 S CA 0.734 58.931 58.200 -0.006 0.000 1.044 109 S CB 0.336 63.537 63.200 0.002 0.000 0.789 109 S HN 0.532 8.965 8.310 0.206 0.000 0.500 110 G N 2.250 111.035 108.800 -0.025 0.000 2.798 110 G HA2 -0.183 3.778 3.960 0.002 0.000 0.202 110 G HA3 -0.183 3.765 3.960 -0.019 0.001 0.202 110 G C -1.902 172.995 174.900 -0.006 0.000 1.432 110 G CA 1.216 46.310 45.100 -0.011 0.000 0.861 110 G HN 0.512 8.770 8.290 -0.053 0.000 0.598 111 V N -2.873 117.033 119.914 -0.014 0.000 3.036 111 V HA 0.235 4.352 4.120 -0.004 0.000 0.288 111 V C -3.036 173.048 176.094 -0.015 0.000 1.407 111 V CA -3.047 59.248 62.300 -0.009 0.000 0.983 111 V CB 3.796 35.616 31.823 -0.005 0.000 1.128 111 V HN -0.306 7.801 8.190 -0.023 0.069 0.439 112 P HA 0.510 5.147 4.420 -0.021 -0.230 0.276 112 P C -2.002 175.290 177.300 -0.013 0.000 1.243 112 P CA -1.558 61.533 63.100 -0.015 0.000 0.768 112 P CB -0.832 30.862 31.700 -0.010 0.000 0.856 113 P HA -0.035 4.377 4.420 -0.012 0.000 0.225 113 P C -0.653 176.640 177.300 -0.011 0.000 1.156 113 P CA 0.139 63.230 63.100 -0.014 0.000 0.787 113 P CB 0.394 32.083 31.700 -0.017 0.000 0.802 114 S N -0.920 114.773 115.700 -0.012 0.000 3.242 114 S HA -0.413 4.051 4.470 -0.010 0.000 0.357 114 S C -0.484 174.110 174.600 -0.009 0.000 0.897 114 S CA 0.265 58.459 58.200 -0.009 0.000 1.349 114 S CB -0.253 62.943 63.200 -0.006 0.000 0.981 114 S HN -0.082 8.197 8.310 -0.014 0.023 0.558 115 G N -0.363 108.431 108.800 -0.010 0.000 2.758 115 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.686 115 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.686 115 G C -3.140 171.754 174.900 -0.010 0.000 1.389 115 G CA -0.839 44.256 45.100 -0.009 0.000 0.845 115 G HN -0.436 7.847 8.290 -0.012 0.000 0.572 116 P HA 0.121 4.534 4.420 -0.011 0.000 0.282 116 P C -0.106 177.189 177.300 -0.008 0.000 1.262 116 P CA -0.108 62.986 63.100 -0.010 0.000 0.773 116 P CB 0.492 32.186 31.700 -0.010 0.000 0.879 117 S N 3.644 119.339 115.700 -0.008 0.000 1.577 117 S HA -0.419 4.047 4.470 -0.007 0.000 0.240 117 S C 0.144 174.740 174.600 -0.006 0.000 0.755 117 S CA 2.268 60.464 58.200 -0.007 0.000 1.398 117 S CB -0.712 62.484 63.200 -0.006 0.000 1.552 117 S HN 0.662 8.967 8.310 -0.009 0.000 0.510 118 S N -1.277 114.419 115.700 -0.006 0.000 5.037 118 S HA 0.049 4.516 4.470 -0.006 0.000 0.158 118 S C -0.178 174.419 174.600 -0.005 0.000 1.095 118 S CA 0.100 58.297 58.200 -0.005 0.000 1.338 118 S CB 1.130 64.327 63.200 -0.004 0.000 1.762 118 S HN 0.221 8.468 8.310 -0.006 0.059 0.498 119 G N 0.000 108.797 108.800 -0.005 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 119 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 119 G HN 0.000 8.287 8.290 -0.005 0.000 0.925