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 1wgh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSS HVPADMINLR LILVSGKTKE FLFSPNDSAS DIAKHVYDNW DATA SEQUENCE PMDWEEEQVS SPNILRLIYQ GRFLHGNVTL GALKLPFGKT TVMHLVARET DATA SEQUENCE LPEPNSQGQR SGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -1.388 114.312 115.700 -0.000 0.000 2.567 2 S HA 0.700 5.170 4.470 -0.000 0.000 0.270 2 S C -1.996 172.604 174.600 -0.000 0.000 1.152 2 S CA -0.610 57.590 58.200 -0.000 0.000 0.835 2 S CB 1.026 64.226 63.200 -0.000 0.000 1.115 2 S HN 0.482 8.792 8.310 0.000 0.000 0.459 3 S N 0.515 116.215 115.700 -0.000 0.000 2.537 3 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 3 S C -1.807 172.793 174.600 -0.001 0.000 1.148 3 S CA -0.466 57.734 58.200 -0.000 0.000 0.868 3 S CB 2.124 65.324 63.200 -0.000 0.000 1.115 3 S HN 0.420 8.730 8.310 -0.001 0.000 0.461 4 G N 1.023 109.822 108.800 -0.001 0.000 2.690 4 G HA2 0.705 4.665 3.960 -0.001 0.000 0.293 4 G HA3 0.705 4.665 3.960 -0.001 0.000 0.293 4 G C -2.029 172.871 174.900 -0.001 0.000 1.399 4 G CA -0.799 44.300 45.100 -0.001 0.000 0.890 4 G HN 0.364 8.653 8.290 -0.000 0.000 0.485 5 S N -0.235 115.464 115.700 -0.001 0.000 2.382 5 S HA 0.046 4.516 4.470 -0.001 0.000 0.228 5 S C -1.337 173.262 174.600 -0.002 0.000 0.996 5 S CA 0.584 58.783 58.200 -0.001 0.000 1.094 5 S CB 0.755 63.954 63.200 -0.001 0.000 1.209 5 S HN -0.057 8.252 8.310 -0.002 0.000 0.420 6 S N 3.188 118.887 115.700 -0.002 0.000 2.672 6 S HA 0.393 4.862 4.470 -0.003 0.000 0.291 6 S C -0.893 173.705 174.600 -0.003 0.000 1.145 6 S CA -0.017 58.182 58.200 -0.003 0.000 1.013 6 S CB 1.149 64.347 63.200 -0.003 0.000 1.017 6 S HN 0.085 8.393 8.310 -0.002 0.000 0.487 7 G N 3.150 111.948 108.800 -0.003 0.000 2.088 7 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.222 7 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.222 7 G C -1.903 172.995 174.900 -0.002 0.000 1.690 7 G CA -0.143 44.956 45.100 -0.003 0.000 0.923 7 G HN 0.017 8.306 8.290 -0.003 0.000 0.730 8 M N 2.068 121.667 119.600 -0.002 0.000 2.307 8 M HA 0.284 4.764 4.480 -0.000 0.000 0.279 8 M C -2.647 173.655 176.300 0.003 0.000 1.080 8 M CA 0.616 55.916 55.300 -0.000 0.000 0.964 8 M CB 1.035 33.635 32.600 -0.001 0.000 1.825 8 M HN 0.051 8.340 8.290 -0.002 0.000 0.489 9 S N 2.687 118.392 115.700 0.008 0.000 2.590 9 S HA 0.240 4.723 4.470 0.021 0.000 0.286 9 S C -1.416 173.202 174.600 0.030 0.000 1.147 9 S CA 0.515 58.727 58.200 0.020 0.000 0.963 9 S CB 0.994 64.204 63.200 0.017 0.000 1.124 9 S HN 0.065 8.379 8.310 0.006 0.000 0.458 10 S N 4.659 120.390 115.700 0.052 0.000 2.150 10 S HA 0.351 4.833 4.470 0.020 0.000 0.171 10 S C -1.657 173.005 174.600 0.104 0.000 1.620 10 S CA 0.390 58.617 58.200 0.045 0.000 1.190 10 S CB -0.116 63.095 63.200 0.019 0.000 1.102 10 S HN 0.221 8.570 8.310 0.064 0.000 0.464 11 H N 1.396 120.454 119.070 -0.019 0.000 3.029 11 H HA 0.171 4.720 4.556 -0.012 0.000 0.358 11 H C -1.837 173.481 175.328 -0.016 0.000 1.129 11 H CA 0.264 56.304 56.048 -0.014 0.000 1.230 11 H CB 1.834 31.591 29.762 -0.009 0.000 1.827 11 H HN -0.119 8.220 8.280 0.099 0.000 0.530 12 V N 7.417 127.273 119.914 -0.097 0.000 2.614 12 V HA 0.089 4.196 4.120 -0.022 0.000 0.291 12 V C -1.857 174.278 176.094 0.068 0.000 1.049 12 V CA -1.119 61.164 62.300 -0.028 0.000 1.038 12 V CB 0.382 32.163 31.823 -0.069 0.000 0.980 12 V HN 0.175 8.147 8.190 -0.364 0.000 0.481 13 P HA 0.126 4.580 4.420 0.056 0.000 0.286 13 P C -1.250 176.064 177.300 0.024 0.000 1.293 13 P CA -0.878 62.237 63.100 0.025 0.000 0.770 13 P CB 1.054 32.738 31.700 -0.027 0.000 1.206 14 A N -4.840 117.970 122.820 -0.017 0.000 2.387 14 A HA 0.030 4.516 4.320 0.131 -0.087 0.234 14 A C -0.338 177.034 177.584 -0.354 0.000 1.253 14 A CA 0.853 52.890 52.037 0.000 0.000 0.894 14 A CB 0.428 19.462 19.000 0.057 0.000 0.963 14 A HN 0.125 8.252 8.150 -0.038 0.000 0.508 15 D N -3.308 116.847 120.400 -0.408 0.000 2.423 15 D HA 0.055 4.007 4.640 -1.148 0.000 0.212 15 D C -0.334 175.630 176.300 -0.560 0.000 1.060 15 D CA 0.600 54.195 54.000 -0.674 0.000 0.872 15 D CB 1.000 41.599 40.800 -0.335 0.000 1.012 15 D HN -0.121 8.055 8.370 -0.219 0.063 0.503 16 M N -2.494 116.964 119.600 -0.237 0.000 2.654 16 M HA 0.215 4.668 4.480 -0.046 0.000 0.310 16 M C -1.330 175.040 176.300 0.115 0.000 1.211 16 M CA -0.594 54.675 55.300 -0.052 0.000 0.947 16 M CB 3.391 35.960 32.600 -0.051 0.000 1.647 16 M HN -0.706 7.482 8.290 -0.170 0.000 0.481 17 I N -1.225 119.441 120.570 0.160 0.000 2.382 17 I HA 0.182 4.478 4.170 0.210 0.000 0.286 17 I C -1.769 174.418 176.117 0.116 0.000 1.002 17 I CA -0.891 60.525 61.300 0.194 0.000 1.135 17 I CB 1.524 39.666 38.000 0.237 0.000 1.288 17 I HN 0.429 8.718 8.210 0.132 0.000 0.448 18 N N 7.579 126.324 118.700 0.074 0.000 2.470 18 N HA 0.238 5.199 4.740 -0.013 -0.229 0.268 18 N C -1.228 174.339 175.510 0.095 0.000 1.136 18 N CA -0.036 53.036 53.050 0.036 0.000 0.961 18 N CB 1.035 39.522 38.487 0.001 0.000 1.067 18 N HN -0.154 8.273 8.380 0.078 0.000 0.468 19 L N 3.096 124.414 121.223 0.158 0.000 2.346 19 L HA 0.267 4.696 4.340 0.147 0.000 0.274 19 L C -1.610 175.420 176.870 0.267 0.000 1.007 19 L CA -1.109 53.879 54.840 0.246 0.000 0.818 19 L CB 3.621 45.963 42.059 0.472 0.000 1.284 19 L HN -0.003 8.178 8.230 0.109 0.114 0.424 20 R N 3.605 124.226 120.500 0.202 0.000 2.239 20 R HA 0.294 4.915 4.340 0.227 -0.145 0.332 20 R C -1.677 174.762 176.300 0.231 0.000 0.988 20 R CA -1.373 54.847 56.100 0.200 0.000 0.859 20 R CB 1.346 31.715 30.300 0.115 0.000 1.148 20 R HN 0.612 8.968 8.270 0.144 0.000 0.482 21 L N 6.919 128.361 121.223 0.365 0.000 2.278 21 L HA 0.199 4.677 4.340 0.231 0.000 0.287 21 L C -1.430 175.563 176.870 0.204 0.000 1.072 21 L CA -0.140 54.900 54.840 0.333 0.000 0.819 21 L CB -0.394 41.964 42.059 0.497 0.000 1.176 21 L HN -0.168 8.377 8.230 0.526 0.000 0.435 22 I N 1.524 122.113 120.570 0.030 0.000 2.648 22 I HA 0.482 4.771 4.170 -0.072 -0.162 0.304 22 I C -1.292 174.751 176.117 -0.124 0.000 1.009 22 I CA -1.178 60.036 61.300 -0.143 0.000 1.114 22 I CB 2.877 40.615 38.000 -0.436 0.000 1.293 22 I HN -0.290 7.926 8.210 0.010 0.000 0.449 23 L N 1.148 122.290 121.223 -0.135 0.000 2.305 23 L HA 0.451 4.782 4.340 -0.015 0.000 0.261 23 L C -1.237 175.591 176.870 -0.070 0.000 1.100 23 L CA -2.172 52.617 54.840 -0.085 0.000 1.073 23 L CB 3.464 45.434 42.059 -0.149 0.000 1.656 23 L HN -0.166 7.972 8.230 -0.153 0.000 0.536 24 V N -4.657 115.235 119.914 -0.036 0.000 2.655 24 V HA 0.011 4.151 4.120 0.032 0.000 0.300 24 V C 0.954 177.030 176.094 -0.029 0.000 1.044 24 V CA 0.879 63.176 62.300 -0.004 0.000 1.095 24 V CB 0.622 32.450 31.823 0.009 0.000 0.952 24 V HN 0.010 8.173 8.190 -0.046 0.000 0.485 25 S N 3.581 119.280 115.700 -0.001 0.000 1.577 25 S HA -0.377 4.099 4.470 0.010 0.000 0.240 25 S C 0.022 174.610 174.600 -0.020 0.000 0.755 25 S CA 1.061 59.256 58.200 -0.008 0.000 1.398 25 S CB -0.486 62.698 63.200 -0.027 0.000 1.552 25 S HN 0.623 8.950 8.310 0.028 0.000 0.510 26 G N -0.917 107.850 108.800 -0.055 0.000 2.818 26 G HA2 -0.011 3.909 3.960 -0.065 0.000 0.109 26 G HA3 -0.011 3.915 3.960 -0.056 0.000 0.109 26 G C -2.274 172.562 174.900 -0.107 0.000 1.206 26 G CA 0.146 45.205 45.100 -0.070 0.000 1.243 26 G HN -0.204 7.982 8.290 -0.072 0.060 0.609 27 K N -1.293 119.043 120.400 -0.106 0.000 6.527 27 K HA -0.318 3.928 4.320 -0.124 0.000 0.707 27 K C -2.382 174.142 176.600 -0.125 0.000 2.023 27 K CA 0.434 56.637 56.287 -0.140 0.000 1.629 27 K CB -0.072 32.307 32.500 -0.200 0.000 1.835 27 K HN 0.025 8.223 8.250 -0.086 0.000 0.314 28 T N 1.152 115.656 114.554 -0.083 0.000 2.864 28 T HA 0.959 5.506 4.350 0.022 -0.183 0.299 28 T C -1.606 173.095 174.700 0.001 0.000 1.166 28 T CA -2.034 60.058 62.100 -0.014 0.000 1.007 28 T CB 2.617 71.480 68.868 -0.009 0.000 1.219 28 T HN -0.244 7.946 8.240 -0.083 0.000 0.506 29 K N 1.747 122.194 120.400 0.079 0.000 2.542 29 K HA 0.307 4.573 4.320 -0.090 0.000 0.259 29 K C -2.173 174.355 176.600 -0.121 0.000 0.932 29 K CA -0.610 55.642 56.287 -0.059 0.000 0.820 29 K CB 3.263 35.703 32.500 -0.100 0.000 1.345 29 K HN 0.034 8.403 8.250 0.198 0.000 0.432 30 E N 3.606 123.669 120.200 -0.228 0.000 2.313 30 E HA 0.227 4.704 4.350 -0.013 -0.135 0.276 30 E C -0.578 175.776 176.600 -0.411 0.000 1.031 30 E CA 0.684 56.978 56.400 -0.177 0.000 0.857 30 E CB 0.808 30.431 29.700 -0.128 0.000 1.040 30 E HN 0.180 8.408 8.360 -0.219 0.000 0.408 31 F N 2.802 122.699 119.950 -0.089 0.000 2.740 31 F HA 0.301 4.695 4.527 -0.221 0.000 0.357 31 F C -1.256 174.248 175.800 -0.493 0.000 1.141 31 F CA -1.043 56.777 58.000 -0.300 0.000 1.044 31 F CB 4.268 43.048 39.000 -0.366 0.000 1.430 31 F HN 0.524 8.902 8.300 0.130 0.000 0.518 32 L N -2.633 118.213 121.223 -0.628 0.000 2.422 32 L HA 0.359 4.657 4.340 -0.339 -0.162 0.264 32 L C -1.743 174.545 176.870 -0.970 0.000 0.984 32 L CA -0.414 54.089 54.840 -0.563 0.000 0.819 32 L CB 3.458 45.355 42.059 -0.270 0.000 1.330 32 L HN 0.042 7.813 8.230 -0.765 0.000 0.410 33 F N -1.065 118.861 119.950 -0.039 0.000 2.686 33 F HA 0.361 4.831 4.527 -0.094 0.000 0.311 33 F C -1.631 174.164 175.800 -0.009 0.000 1.128 33 F CA -1.400 56.565 58.000 -0.057 0.000 0.946 33 F CB 4.429 43.391 39.000 -0.064 0.000 1.336 33 F HN -0.166 8.112 8.300 -0.037 0.000 0.457 34 S N 0.210 116.031 115.700 0.202 0.000 2.690 34 S HA 0.620 5.158 4.470 0.115 0.000 0.291 34 S C -0.231 174.455 174.600 0.143 0.000 1.138 34 S CA -3.486 54.791 58.200 0.129 0.000 1.013 34 S CB 1.314 64.558 63.200 0.074 0.000 1.053 34 S HN 0.157 8.917 8.310 0.219 -0.319 0.539 35 P HA 0.102 4.648 4.420 0.140 -0.042 0.237 35 P C -0.456 176.900 177.300 0.092 0.000 1.178 35 P CA 1.050 64.246 63.100 0.159 0.000 0.766 35 P CB 0.159 32.012 31.700 0.255 0.000 0.876 36 N N -2.563 116.182 118.700 0.075 0.000 2.299 36 N HA -0.008 4.759 4.740 0.045 0.000 0.187 36 N C -1.372 174.157 175.510 0.031 0.000 1.099 36 N CA 0.449 53.528 53.050 0.048 0.000 0.867 36 N CB 1.491 40.002 38.487 0.041 0.000 0.974 36 N HN 0.177 8.543 8.380 0.080 0.063 0.477 37 D N 0.613 121.034 120.400 0.034 0.000 2.264 37 D HA 0.098 4.742 4.640 0.006 0.000 0.249 37 D C -1.135 175.144 176.300 -0.034 0.000 1.070 37 D CA 0.167 54.169 54.000 0.005 0.000 0.912 37 D CB 1.358 42.170 40.800 0.020 0.000 1.193 37 D HN -0.455 7.770 8.370 0.055 0.178 0.427 38 S N 0.886 116.555 115.700 -0.052 0.000 2.681 38 S HA 0.509 5.071 4.470 -0.049 -0.120 0.299 38 S C 0.750 175.278 174.600 -0.119 0.000 1.113 38 S CA -1.089 57.074 58.200 -0.061 0.000 1.013 38 S CB 3.203 66.386 63.200 -0.028 0.000 1.076 38 S HN 0.029 8.312 8.310 -0.045 0.000 0.534 39 A N 2.590 125.348 122.820 -0.105 0.000 2.009 39 A HA -0.462 3.732 4.320 -0.210 0.000 0.222 39 A C 1.173 178.673 177.584 -0.140 0.000 1.175 39 A CA 3.579 55.535 52.037 -0.136 0.000 0.651 39 A CB -0.799 18.162 19.000 -0.065 0.000 0.815 39 A HN 0.395 8.509 8.150 -0.059 0.000 0.459 40 S N -1.928 113.713 115.700 -0.098 0.000 2.354 40 S HA -0.476 3.941 4.470 -0.088 0.000 0.219 40 S C 1.721 176.263 174.600 -0.097 0.000 1.035 40 S CA 3.927 62.074 58.200 -0.088 0.000 1.037 40 S CB -0.392 62.769 63.200 -0.065 0.000 0.956 40 S HN -0.332 7.919 8.310 -0.074 0.015 0.428 41 D N 2.321 122.666 120.400 -0.092 0.000 2.133 41 D HA -0.297 4.328 4.640 -0.025 0.000 0.192 41 D C 2.395 178.638 176.300 -0.095 0.000 1.001 41 D CA 3.490 57.453 54.000 -0.062 0.000 0.844 41 D CB -0.382 40.393 40.800 -0.042 0.000 0.944 41 D HN -0.469 7.851 8.370 -0.084 0.000 0.447 42 I N 0.177 120.562 120.570 -0.308 0.000 2.060 42 I HA -0.628 3.147 4.170 -0.659 0.000 0.233 42 I C 1.756 177.745 176.117 -0.214 0.000 1.054 42 I CA 4.674 65.632 61.300 -0.571 0.000 1.318 42 I CB -0.154 37.250 38.000 -0.994 0.000 1.054 42 I HN -0.395 7.556 8.210 -0.326 0.064 0.395 43 A N -0.684 122.033 122.820 -0.172 0.000 1.940 43 A HA -0.484 3.816 4.320 -0.033 0.000 0.221 43 A C 2.221 179.795 177.584 -0.017 0.000 1.190 43 A CA 3.525 55.525 52.037 -0.061 0.000 0.647 43 A CB -1.049 17.923 19.000 -0.047 0.000 0.821 43 A HN 0.676 8.600 8.150 -0.202 0.105 0.457 44 K N -2.360 118.014 120.400 -0.043 0.000 1.985 44 K HA -0.354 3.930 4.320 -0.061 0.000 0.210 44 K C 2.012 178.621 176.600 0.015 0.000 1.047 44 K CA 3.156 59.425 56.287 -0.031 0.000 0.932 44 K CB -0.484 31.983 32.500 -0.055 0.000 0.716 44 K HN 0.526 8.608 8.250 -0.071 0.125 0.439 45 H N 1.009 120.039 119.070 -0.066 0.000 2.292 45 H HA -0.356 4.176 4.556 -0.040 0.000 0.292 45 H C 2.266 177.461 175.328 -0.222 0.000 1.100 45 H CA 3.717 59.722 56.048 -0.071 0.000 1.238 45 H CB -0.022 29.776 29.762 0.060 0.000 1.355 45 H HN 0.251 8.425 8.280 0.123 0.180 0.484 46 V N -1.371 118.392 119.914 -0.251 0.000 2.252 46 V HA -0.426 3.248 4.120 -1.011 -0.160 0.249 46 V C 1.414 177.200 176.094 -0.514 0.000 1.056 46 V CA 4.038 65.982 62.300 -0.594 0.000 1.022 46 V CB -0.079 31.557 31.823 -0.312 0.000 0.641 46 V HN 0.002 8.156 8.190 -0.059 0.000 0.445 47 Y N -2.252 117.912 120.300 -0.227 0.000 2.081 47 Y HA -0.398 4.266 4.550 0.189 0.000 0.280 47 Y C 1.376 177.212 175.900 -0.106 0.000 1.163 47 Y CA 3.042 61.101 58.100 -0.068 0.000 1.135 47 Y CB 0.395 38.776 38.460 -0.131 0.000 0.970 47 Y HN -0.404 7.869 8.280 0.089 0.060 0.498 48 D N -2.489 117.935 120.400 0.041 0.000 2.133 48 D HA -0.279 4.413 4.640 0.087 0.000 0.195 48 D C 0.309 176.521 176.300 -0.147 0.000 0.997 48 D CA 2.836 56.817 54.000 -0.031 0.000 0.840 48 D CB 0.232 40.973 40.800 -0.098 0.000 0.947 48 D HN 0.214 8.481 8.370 0.015 0.112 0.452 49 N N -2.619 115.836 118.700 -0.409 0.000 2.326 49 N HA -0.141 4.437 4.740 -0.270 0.000 0.239 49 N C -0.898 174.437 175.510 -0.293 0.000 1.301 49 N CA 0.801 53.554 53.050 -0.494 0.000 0.909 49 N CB 0.653 38.588 38.487 -0.919 0.000 1.156 49 N HN -0.085 7.767 8.380 -0.567 0.188 0.462 50 W N -4.107 117.214 121.300 0.035 0.000 3.078 50 W HA -0.164 4.494 4.660 -0.004 0.000 0.402 50 W C -1.595 174.939 176.519 0.025 0.000 0.990 50 W CA -0.904 56.445 57.345 0.008 0.000 0.459 50 W CB -1.616 27.818 29.460 -0.043 0.000 2.859 50 W HN 0.155 8.420 8.180 0.140 0.000 0.416 51 P HA -0.084 4.418 4.420 0.136 0.000 0.214 51 P C -0.499 176.905 177.300 0.174 0.000 1.167 51 P CA 1.202 64.392 63.100 0.150 0.000 0.882 51 P CB 1.017 32.774 31.700 0.094 0.000 0.777 52 M N -1.712 117.978 119.600 0.150 0.000 2.431 52 M HA 0.024 4.730 4.480 0.378 0.000 0.213 52 M C -2.328 173.971 176.300 -0.000 0.000 0.955 52 M CA 0.786 56.200 55.300 0.191 0.000 0.844 52 M CB 1.994 34.703 32.600 0.181 0.000 2.440 52 M HN -0.639 7.704 8.290 0.090 0.000 0.434 53 D N 8.080 128.281 120.400 -0.332 0.000 2.945 53 D HA 0.121 4.608 4.640 -0.254 0.000 0.366 53 D C -1.290 174.673 176.300 -0.563 0.000 1.352 53 D CA -0.637 53.039 54.000 -0.539 0.000 0.810 53 D CB 0.671 41.018 40.800 -0.756 0.000 1.170 53 D HN 0.116 8.082 8.370 -0.673 0.000 0.461 54 W N -3.349 117.936 121.300 -0.026 0.000 4.117 54 W HA 0.184 4.838 4.660 -0.010 0.000 0.297 54 W C -0.747 175.769 176.519 -0.005 0.000 1.208 54 W CA -2.247 55.088 57.345 -0.016 0.000 1.327 54 W CB -0.531 28.918 29.460 -0.020 0.000 1.178 54 W HN -0.432 7.935 8.180 0.312 0.000 0.457 55 E N 2.142 122.474 120.200 0.219 0.000 2.068 55 E HA -0.428 3.994 4.350 0.120 0.000 0.207 55 E C 0.486 177.156 176.600 0.117 0.000 1.032 55 E CA 1.982 58.464 56.400 0.136 0.000 0.839 55 E CB -0.098 29.657 29.700 0.093 0.000 0.758 55 E HN 0.184 8.654 8.360 0.183 0.000 0.457 56 E N -0.235 120.027 120.200 0.103 0.000 2.442 56 E HA -0.210 4.167 4.350 0.045 0.000 0.262 56 E C -1.247 175.357 176.600 0.007 0.000 1.004 56 E CA 0.745 57.173 56.400 0.048 0.000 0.928 56 E CB 0.413 30.132 29.700 0.032 0.000 0.937 56 E HN -0.352 8.083 8.360 0.124 0.000 0.446 57 E N 2.447 122.657 120.200 0.016 0.000 2.675 57 E HA 0.087 4.458 4.350 0.034 0.000 0.388 57 E C -1.515 175.112 176.600 0.045 0.000 1.064 57 E CA 0.015 56.436 56.400 0.035 0.000 0.749 57 E CB 0.473 30.205 29.700 0.053 0.000 1.534 57 E HN 0.167 8.541 8.360 0.023 0.000 0.388 58 Q N 2.070 121.884 119.800 0.022 0.000 3.196 58 Q HA 0.117 4.455 4.340 -0.004 0.000 0.175 58 Q C -1.829 174.151 176.000 -0.034 0.000 0.594 58 Q CA 0.521 56.322 55.803 -0.004 0.000 1.017 58 Q CB -0.086 28.653 28.738 0.003 0.000 1.505 58 Q HN 0.381 8.659 8.270 0.014 0.000 0.351 59 V N -3.799 116.075 119.914 -0.068 0.000 3.105 59 V HA 0.460 4.536 4.120 -0.073 0.000 0.311 59 V C -1.752 174.242 176.094 -0.166 0.000 1.287 59 V CA -0.961 61.282 62.300 -0.095 0.000 1.066 59 V CB 2.357 34.134 31.823 -0.077 0.000 1.105 59 V HN -0.327 7.816 8.190 -0.078 0.000 0.462 60 S N 0.219 115.828 115.700 -0.153 0.000 2.666 60 S HA 0.184 4.498 4.470 -0.260 0.000 0.165 60 S C -1.575 172.945 174.600 -0.133 0.000 0.865 60 S CA 0.904 58.996 58.200 -0.181 0.000 1.038 60 S CB 0.195 63.301 63.200 -0.156 0.000 1.507 60 S HN -0.031 8.209 8.310 -0.115 0.000 0.422 61 S N 2.499 118.118 115.700 -0.134 0.000 2.542 61 S HA 0.326 4.740 4.470 -0.094 0.000 0.276 61 S C -1.737 172.805 174.600 -0.096 0.000 1.148 61 S CA -1.230 56.910 58.200 -0.099 0.000 0.886 61 S CB 1.730 64.884 63.200 -0.077 0.000 1.109 61 S HN -0.347 7.867 8.310 -0.161 0.000 0.458 62 P HA 0.066 4.439 4.420 -0.079 0.000 0.229 62 P C -0.137 177.117 177.300 -0.076 0.000 1.160 62 P CA 0.882 63.933 63.100 -0.082 0.000 0.777 62 P CB 0.702 32.350 31.700 -0.086 0.000 0.814 63 N N -2.652 116.000 118.700 -0.079 0.000 2.051 63 N HA -0.273 4.410 4.740 -0.096 0.000 0.192 63 N C 1.788 177.273 175.510 -0.042 0.000 1.049 63 N CA 3.150 56.156 53.050 -0.074 0.000 0.845 63 N CB -0.635 37.809 38.487 -0.071 0.000 1.031 63 N HN 0.054 8.354 8.380 -0.078 0.033 0.425 64 I N -6.347 114.200 120.570 -0.038 0.000 2.151 64 I HA -0.329 3.953 4.170 -0.009 -0.118 0.243 64 I C -0.088 176.035 176.117 0.009 0.000 1.080 64 I CA 2.336 63.626 61.300 -0.017 0.000 1.339 64 I CB -0.091 37.892 38.000 -0.029 0.000 1.039 64 I HN -0.061 8.119 8.210 -0.049 0.000 0.409 65 L N 1.169 122.389 121.223 -0.006 0.000 2.352 65 L HA 0.490 5.039 4.340 0.059 -0.173 0.272 65 L C -1.803 175.089 176.870 0.038 0.000 1.109 65 L CA -1.622 53.232 54.840 0.024 0.000 0.952 65 L CB -0.635 41.423 42.059 -0.002 0.000 1.314 65 L HN -0.753 7.461 8.230 -0.035 -0.005 0.427 66 R N 5.245 125.799 120.500 0.091 0.000 2.474 66 R HA 0.263 4.645 4.340 0.070 0.000 0.295 66 R C -1.559 174.836 176.300 0.159 0.000 0.980 66 R CA -1.602 54.577 56.100 0.131 0.000 0.934 66 R CB 2.444 32.874 30.300 0.217 0.000 1.101 66 R HN -0.535 7.805 8.270 0.117 0.000 0.469 67 L N 4.186 125.483 121.223 0.123 0.000 2.295 67 L HA 0.589 5.086 4.340 0.091 -0.103 0.285 67 L C -1.971 174.933 176.870 0.057 0.000 1.035 67 L CA -0.595 54.294 54.840 0.082 0.000 0.806 67 L CB 1.950 44.023 42.059 0.025 0.000 1.214 67 L HN 0.304 8.597 8.230 0.106 0.000 0.426 68 I N 5.915 126.472 120.570 -0.022 0.000 2.392 68 I HA 0.648 4.775 4.170 -0.327 -0.153 0.295 68 I C -1.577 174.559 176.117 0.032 0.000 0.985 68 I CA -1.084 60.091 61.300 -0.208 0.000 1.221 68 I CB 2.076 39.795 38.000 -0.469 0.000 1.366 68 I HN 1.086 9.207 8.210 0.036 0.109 0.467 69 Y N 6.764 126.974 120.300 -0.150 0.000 2.354 69 Y HA 0.420 4.956 4.550 -0.023 0.000 0.330 69 Y C -1.097 174.753 175.900 -0.082 0.000 1.011 69 Y CA -2.412 55.650 58.100 -0.064 0.000 1.099 69 Y CB 2.823 41.270 38.460 -0.021 0.000 1.179 69 Y HN 0.987 9.117 8.280 -0.026 0.134 0.442 70 Q N 7.565 127.400 119.800 0.059 0.000 2.452 70 Q HA -0.469 3.833 4.340 -0.064 0.000 0.248 70 Q C -0.862 175.031 176.000 -0.179 0.000 0.874 70 Q CA 1.537 57.237 55.803 -0.171 0.000 1.208 70 Q CB -0.683 27.778 28.738 -0.462 0.000 1.569 70 Q HN 0.684 9.147 8.270 0.322 0.000 0.579 71 G N -6.585 102.098 108.800 -0.195 0.000 2.313 71 G HA2 -0.353 3.438 3.960 -0.282 0.000 0.215 71 G HA3 -0.353 3.509 3.960 -0.164 0.000 0.215 71 G C -0.373 174.366 174.900 -0.268 0.000 1.023 71 G CA -0.359 44.605 45.100 -0.227 0.000 0.626 71 G HN 0.312 8.446 8.290 -0.174 0.051 0.503 72 R N 0.692 121.080 120.500 -0.186 0.000 2.652 72 R HA 0.216 4.605 4.340 0.082 0.000 0.272 72 R C -1.282 174.902 176.300 -0.193 0.000 1.162 72 R CA -0.398 55.666 56.100 -0.060 0.000 1.199 72 R CB 1.197 31.502 30.300 0.007 0.000 1.166 72 R HN -0.453 7.638 8.270 -0.178 0.071 0.597 73 F N -2.984 116.997 119.950 0.050 0.000 2.495 73 F HA 0.581 5.317 4.527 0.087 -0.156 0.327 73 F C 0.025 175.878 175.800 0.088 0.000 1.103 73 F CA -0.706 57.335 58.000 0.069 0.000 0.949 73 F CB 2.068 41.093 39.000 0.043 0.000 1.142 73 F HN -0.036 8.565 8.300 0.502 0.000 0.457 74 L N 2.549 123.914 121.223 0.235 0.000 2.357 74 L HA 0.231 4.696 4.340 0.210 0.000 0.273 74 L C -0.368 176.605 176.870 0.173 0.000 1.080 74 L CA -1.391 53.566 54.840 0.195 0.000 0.803 74 L CB 1.404 43.555 42.059 0.153 0.000 1.174 74 L HN 0.605 8.951 8.230 0.194 0.000 0.443 75 H N 2.640 121.756 119.070 0.077 0.000 2.671 75 H HA -0.109 4.480 4.556 0.054 0.000 0.372 75 H C 0.788 176.130 175.328 0.025 0.000 1.227 75 H CA 1.247 57.323 56.048 0.047 0.000 1.426 75 H CB 3.044 32.825 29.762 0.032 0.000 1.480 75 H HN 0.188 8.636 8.280 0.279 0.000 0.611 76 G N 0.917 109.677 108.800 -0.067 0.000 2.511 76 G HA2 -0.212 3.728 3.960 -0.035 0.000 0.217 76 G HA3 -0.212 3.702 3.960 -0.077 0.000 0.217 76 G C 0.418 175.348 174.900 0.049 0.000 1.133 76 G CA 1.143 46.226 45.100 -0.028 0.000 0.792 76 G HN 0.420 8.476 8.290 -0.390 0.000 0.539 77 N N 0.072 118.872 118.700 0.166 0.000 2.424 77 N HA -0.008 4.771 4.740 0.065 0.000 0.178 77 N C 0.323 175.879 175.510 0.077 0.000 1.060 77 N CA 0.652 53.771 53.050 0.115 0.000 0.901 77 N CB 0.674 39.243 38.487 0.136 0.000 0.979 77 N HN -0.911 7.661 8.380 0.358 0.023 0.451 78 V N 0.064 120.041 119.914 0.105 0.000 2.901 78 V HA -0.164 3.987 4.120 0.051 0.000 0.307 78 V C -1.331 174.779 176.094 0.027 0.000 1.084 78 V CA 1.792 64.133 62.300 0.068 0.000 1.184 78 V CB 0.797 32.680 31.823 0.100 0.000 0.941 78 V HN -0.084 8.056 8.190 0.174 0.155 0.493 79 T N -0.217 114.348 114.554 0.019 0.000 2.916 79 T HA 0.446 4.893 4.350 -0.018 -0.107 0.298 79 T C 0.855 175.561 174.700 0.011 0.000 1.031 79 T CA -2.168 59.935 62.100 0.004 0.000 0.993 79 T CB 2.949 71.824 68.868 0.012 0.000 1.045 79 T HN -0.268 7.987 8.240 0.026 0.000 0.454 80 L N 3.031 124.255 121.223 0.002 0.000 2.103 80 L HA -0.496 3.843 4.340 -0.002 0.000 0.215 80 L C 1.655 178.544 176.870 0.032 0.000 1.080 80 L CA 3.580 58.430 54.840 0.018 0.000 0.764 80 L CB -0.657 41.432 42.059 0.050 0.000 0.890 80 L HN 0.196 8.415 8.230 -0.018 0.000 0.435 81 G N -3.051 105.777 108.800 0.048 0.000 2.446 81 G HA2 -0.351 3.648 3.960 0.064 0.000 0.217 81 G HA3 -0.351 3.751 3.960 0.058 -0.107 0.217 81 G C 1.075 175.988 174.900 0.022 0.000 1.168 81 G CA 1.795 46.924 45.100 0.049 0.000 0.771 81 G HN 0.045 8.284 8.290 0.049 0.080 0.551 82 A N 1.723 124.556 122.820 0.022 0.000 2.067 82 A HA -0.100 4.227 4.320 0.013 0.000 0.219 82 A C 1.068 178.662 177.584 0.018 0.000 1.158 82 A CA 2.274 54.322 52.037 0.017 0.000 0.661 82 A CB -0.455 18.556 19.000 0.018 0.000 0.801 82 A HN -0.561 7.511 8.150 0.024 0.093 0.452 83 L N -4.565 116.671 121.223 0.022 0.000 2.599 83 L HA -0.009 4.362 4.340 0.052 0.000 0.230 83 L C -0.814 176.059 176.870 0.006 0.000 1.141 83 L CA -0.466 54.396 54.840 0.036 0.000 0.877 83 L CB -0.049 42.042 42.059 0.053 0.000 1.009 83 L HN -0.460 7.616 8.230 0.020 0.166 0.447 84 K N -5.436 114.948 120.400 -0.026 0.000 3.264 84 K HA -0.463 3.834 4.320 -0.109 -0.043 0.267 84 K C -0.370 176.158 176.600 -0.120 0.000 0.886 84 K CA 0.566 56.805 56.287 -0.080 0.000 0.665 84 K CB -2.981 29.487 32.500 -0.054 0.000 1.447 84 K HN -0.364 7.666 8.250 -0.014 0.211 0.464 85 L N -0.365 120.786 121.223 -0.119 0.000 2.439 85 L HA 0.085 4.392 4.340 -0.055 0.000 0.269 85 L C -1.531 175.176 176.870 -0.271 0.000 1.179 85 L CA -2.132 52.640 54.840 -0.113 0.000 0.828 85 L CB 0.050 42.079 42.059 -0.049 0.000 1.106 85 L HN -0.626 7.552 8.230 -0.087 -0.001 0.467 86 P HA 0.111 4.330 4.420 -0.334 0.000 0.276 86 P C -1.621 175.617 177.300 -0.102 0.000 1.235 86 P CA -0.593 62.390 63.100 -0.196 0.000 0.772 86 P CB 0.563 32.226 31.700 -0.063 0.000 0.871 87 F N 1.755 121.723 119.950 0.030 0.000 2.435 87 F HA -0.212 4.330 4.527 0.026 0.000 0.316 87 F C 1.562 177.378 175.800 0.027 0.000 1.220 87 F CA -0.541 57.476 58.000 0.027 0.000 1.241 87 F CB 0.530 39.546 39.000 0.027 0.000 1.234 87 F HN -0.154 7.985 8.300 -0.269 0.000 0.569 88 G N -0.206 108.741 108.800 0.245 0.000 2.395 88 G HA2 -0.382 3.715 3.960 0.091 0.000 0.300 88 G HA3 -0.382 3.625 3.960 0.141 0.039 0.300 88 G C -0.911 174.042 174.900 0.087 0.000 0.998 88 G CA 0.957 46.136 45.100 0.132 0.000 1.046 88 G HN 0.091 8.533 8.290 0.253 0.000 0.513 89 K N -2.395 118.052 120.400 0.077 0.000 2.399 89 K HA 0.348 4.685 4.320 0.029 0.000 0.260 89 K C -1.897 174.722 176.600 0.032 0.000 1.049 89 K CA -2.011 54.304 56.287 0.046 0.000 0.890 89 K CB 4.068 36.599 32.500 0.052 0.000 1.430 89 K HN -0.415 7.899 8.250 0.101 -0.004 0.459 90 T N 1.279 115.849 114.554 0.028 0.000 2.840 90 T HA 0.514 5.077 4.350 0.033 -0.193 0.287 90 T C -0.435 174.291 174.700 0.044 0.000 0.991 90 T CA -0.780 61.338 62.100 0.030 0.000 0.964 90 T CB 1.704 70.579 68.868 0.012 0.000 0.954 90 T HN 0.066 8.324 8.240 0.030 0.000 0.438 91 T N 8.339 122.917 114.554 0.040 0.000 2.895 91 T HA 0.214 4.601 4.350 0.063 0.000 0.283 91 T C -1.800 172.930 174.700 0.050 0.000 1.014 91 T CA -0.197 61.915 62.100 0.020 0.000 1.037 91 T CB 2.286 71.091 68.868 -0.105 0.000 1.006 91 T HN 0.545 8.813 8.240 0.046 0.000 0.468 92 V N 4.621 124.597 119.914 0.103 0.000 2.398 92 V HA 0.027 4.226 4.120 0.132 0.000 0.286 92 V C -1.714 174.502 176.094 0.205 0.000 1.026 92 V CA 0.159 62.553 62.300 0.157 0.000 0.868 92 V CB 0.944 32.874 31.823 0.180 0.000 0.982 92 V HN 0.394 8.680 8.190 0.159 0.000 0.443 93 M N 5.353 125.076 119.600 0.204 0.000 2.531 93 M HA 0.389 5.101 4.480 0.299 -0.053 0.286 93 M C -2.264 174.215 176.300 0.298 0.000 1.232 93 M CA -0.631 54.809 55.300 0.233 0.000 0.877 93 M CB 5.300 37.941 32.600 0.069 0.000 1.726 93 M HN 0.070 8.463 8.290 0.172 0.000 0.463 94 H N -0.638 118.458 119.070 0.044 0.000 2.573 94 H HA 0.429 5.030 4.556 0.075 0.000 0.351 94 H C -1.669 173.692 175.328 0.056 0.000 1.163 94 H CA -1.004 55.071 56.048 0.044 0.000 1.205 94 H CB 3.039 32.804 29.762 0.005 0.000 1.605 94 H HN 0.534 8.867 8.280 0.285 0.118 0.525 95 L N 0.412 121.743 121.223 0.180 0.000 2.370 95 L HA 0.666 5.108 4.340 0.169 0.000 0.266 95 L C -1.921 175.075 176.870 0.211 0.000 1.002 95 L CA -1.239 53.717 54.840 0.192 0.000 0.818 95 L CB 3.537 45.735 42.059 0.231 0.000 1.325 95 L HN -0.307 8.003 8.230 0.134 0.000 0.418 96 V N -2.165 117.880 119.914 0.218 0.000 3.232 96 V HA 0.414 4.672 4.120 0.231 0.000 0.303 96 V C -2.472 173.739 176.094 0.194 0.000 1.311 96 V CA -1.759 60.670 62.300 0.216 0.000 1.061 96 V CB 3.793 35.739 31.823 0.205 0.000 1.085 96 V HN -0.222 8.090 8.190 0.204 0.000 0.447 97 A N 1.385 124.308 122.820 0.172 0.000 2.410 97 A HA 0.756 5.326 4.320 0.094 -0.194 0.289 97 A C -1.267 176.372 177.584 0.091 0.000 1.200 97 A CA -0.990 51.116 52.037 0.115 0.000 0.751 97 A CB 1.017 20.078 19.000 0.102 0.000 1.161 97 A HN 0.338 8.595 8.150 0.178 0.000 0.459 98 R N 3.456 123.997 120.500 0.067 0.000 3.170 98 R HA 0.063 4.426 4.340 0.038 0.000 0.257 98 R C -1.329 174.983 176.300 0.020 0.000 1.139 98 R CA 0.307 56.434 56.100 0.046 0.000 1.158 98 R CB 2.281 32.618 30.300 0.061 0.000 1.269 98 R HN 0.209 8.413 8.270 0.062 0.103 0.459 99 E N 3.393 123.594 120.200 0.002 0.000 2.401 99 E HA -0.204 4.132 4.350 -0.023 0.000 0.199 99 E C -0.501 176.082 176.600 -0.029 0.000 1.023 99 E CA 1.904 58.294 56.400 -0.018 0.000 0.859 99 E CB 0.052 29.740 29.700 -0.020 0.000 0.780 99 E HN 0.343 8.706 8.360 0.005 0.000 0.523 100 T N -5.589 108.953 114.554 -0.019 0.000 2.718 100 T HA 0.054 4.372 4.350 -0.053 0.000 0.267 100 T C -0.783 173.896 174.700 -0.034 0.000 0.957 100 T CA -1.635 60.445 62.100 -0.033 0.000 1.025 100 T CB 2.074 70.930 68.868 -0.019 0.000 1.355 100 T HN -0.557 7.623 8.240 -0.002 0.059 0.572 101 L N -0.597 120.601 121.223 -0.042 0.000 2.473 101 L HA 0.125 4.424 4.340 -0.069 0.000 0.268 101 L C -0.161 176.725 176.870 0.027 0.000 1.215 101 L CA -0.679 54.142 54.840 -0.032 0.000 0.823 101 L CB -1.230 40.804 42.059 -0.041 0.000 1.099 101 L HN 0.183 8.388 8.230 -0.041 0.000 0.483 102 P HA 0.013 4.485 4.420 0.087 0.000 0.214 102 P C -0.249 177.091 177.300 0.067 0.000 1.167 102 P CA 1.046 64.202 63.100 0.093 0.000 0.882 102 P CB 0.389 32.176 31.700 0.144 0.000 0.777 103 E N -2.470 117.769 120.200 0.065 0.000 2.299 103 E HA 0.439 4.814 4.350 0.042 0.000 0.265 103 E C -2.269 174.352 176.600 0.035 0.000 0.911 103 E CA -2.972 53.456 56.400 0.047 0.000 0.789 103 E CB 1.274 31.004 29.700 0.049 0.000 1.246 103 E HN -0.108 8.299 8.360 0.079 0.000 0.427 104 P HA 0.082 4.510 4.420 0.013 0.000 0.237 104 P C -1.505 175.806 177.300 0.018 0.000 1.788 104 P CA -0.071 63.039 63.100 0.017 0.000 1.061 104 P CB -0.951 30.757 31.700 0.014 0.000 1.967 105 N N 0.947 119.660 118.700 0.022 0.000 2.777 105 N HA 0.075 4.825 4.740 0.016 0.000 0.260 105 N C -2.067 173.459 175.510 0.027 0.000 1.113 105 N CA 0.332 53.395 53.050 0.023 0.000 0.996 105 N CB 2.128 40.631 38.487 0.027 0.000 1.584 105 N HN -0.214 8.145 8.380 0.023 0.035 0.573 106 S N 1.342 117.054 115.700 0.019 0.000 2.537 106 S HA 0.180 4.669 4.470 0.031 0.000 0.301 106 S C -0.552 174.061 174.600 0.022 0.000 1.092 106 S CA -0.805 57.407 58.200 0.020 0.000 1.048 106 S CB 1.326 64.529 63.200 0.004 0.000 1.053 106 S HN 0.011 8.329 8.310 0.013 0.000 0.501 107 Q N 3.424 123.242 119.800 0.031 0.000 2.454 107 Q HA -0.064 4.289 4.340 0.022 0.000 0.247 107 Q C 0.344 176.354 176.000 0.016 0.000 1.028 107 Q CA 0.777 56.595 55.803 0.025 0.000 0.910 107 Q CB 0.439 29.198 28.738 0.034 0.000 1.276 107 Q HN 0.100 8.395 8.270 0.042 0.000 0.489 108 G N 2.442 111.248 108.800 0.011 0.000 2.381 108 G HA2 -0.312 3.651 3.960 0.005 0.000 0.281 108 G HA3 -0.312 3.652 3.960 0.007 0.000 0.281 108 G C -1.467 173.436 174.900 0.005 0.000 0.984 108 G CA 0.163 45.267 45.100 0.007 0.000 1.339 108 G HN 0.243 8.540 8.290 0.011 0.000 0.485 109 Q N 1.151 120.954 119.800 0.005 0.000 2.334 109 Q HA 0.078 4.420 4.340 0.003 0.000 0.249 109 Q C -1.281 174.721 176.000 0.004 0.000 0.909 109 Q CA -0.639 55.166 55.803 0.004 0.000 0.823 109 Q CB 1.729 30.470 28.738 0.005 0.000 1.353 109 Q HN -0.112 8.161 8.270 0.006 0.000 0.433 110 R N 3.041 123.542 120.500 0.003 0.000 2.474 110 R HA 0.481 4.822 4.340 0.003 0.000 0.295 110 R C -0.953 175.348 176.300 0.002 0.000 0.980 110 R CA -0.281 55.821 56.100 0.002 0.000 0.934 110 R CB 0.984 31.285 30.300 0.002 0.000 1.101 110 R HN 0.215 8.486 8.270 0.002 0.000 0.469 111 S N 0.922 116.623 115.700 0.002 0.000 2.621 111 S HA 0.213 4.684 4.470 0.002 0.000 0.302 111 S C 0.012 174.613 174.600 0.002 0.000 1.093 111 S CA -1.109 57.093 58.200 0.002 0.000 1.017 111 S CB 0.979 64.181 63.200 0.003 0.000 1.077 111 S HN 0.209 8.520 8.310 0.002 0.000 0.517 112 G N 0.869 109.670 108.800 0.001 0.000 2.866 112 G HA2 0.170 4.130 3.960 0.001 0.000 0.318 112 G HA3 0.170 4.130 3.960 0.001 0.000 0.318 112 G C -2.224 172.677 174.900 0.001 0.000 1.336 112 G CA -0.957 44.144 45.100 0.001 0.000 1.067 112 G HN 0.078 8.369 8.290 0.001 0.000 0.515 113 P HA 0.075 4.496 4.420 0.002 0.000 0.275 113 P C -0.278 177.023 177.300 0.001 0.000 1.227 113 P CA -0.785 62.316 63.100 0.002 0.000 0.781 113 P CB 1.389 33.090 31.700 0.002 0.000 0.906 114 S N 2.591 118.291 115.700 0.001 0.000 3.355 114 S HA -0.014 4.457 4.470 0.001 0.000 0.293 114 S C -0.865 173.735 174.600 0.001 0.000 1.197 114 S CA 0.590 58.791 58.200 0.001 0.000 1.117 114 S CB -0.730 62.470 63.200 0.001 0.000 1.587 114 S HN 0.155 8.465 8.310 0.001 0.000 0.536 115 S N 2.501 118.202 115.700 0.001 0.000 2.633 115 S HA 0.299 4.770 4.470 0.001 0.000 0.271 115 S C -1.247 173.354 174.600 0.001 0.000 1.112 115 S CA -0.604 57.597 58.200 0.001 0.000 0.828 115 S CB 1.289 64.490 63.200 0.001 0.000 1.086 115 S HN -0.119 8.181 8.310 0.001 0.011 0.461 116 G N 0.000 108.800 108.800 0.001 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 45.100 45.100 0.001 0.000 0.502 116 G HN 0.000 8.290 8.290 0.001 0.000 0.925