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 2alb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVLELTDDN FESRISDTGS AGLMLVEFFA PWCGHCKRLA PEYEAAATRL DATA SEQUENCE KGIVPLAKVD CTANTNTCNK YGVSGYPTLK IFRDGEEAGA YDGPRTADGI DATA SEQUENCE VSHLKKQAGP ASV 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 S HA 0.000 4.445 4.470 -0.041 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 D N 1.426 121.790 120.400 -0.060 0.000 2.514 2 D HA 0.091 4.697 4.640 -0.056 0.000 0.225 2 D C -1.598 174.652 176.300 -0.083 0.000 1.159 2 D CA 0.197 54.155 54.000 -0.070 0.000 0.823 2 D CB 1.308 42.058 40.800 -0.082 0.000 1.097 2 D HN 0.296 8.625 8.370 -0.068 0.000 0.519 3 V N 0.852 120.718 119.914 -0.081 0.000 2.530 3 V HA -0.121 4.081 4.120 -0.095 -0.139 0.282 3 V C 0.184 176.264 176.094 -0.024 0.000 1.048 3 V CA -0.035 62.226 62.300 -0.064 0.000 0.997 3 V CB 0.616 32.425 31.823 -0.023 0.000 0.987 3 V HN -0.590 7.556 8.190 -0.072 0.000 0.477 4 L N 7.876 129.090 121.223 -0.015 0.000 2.455 4 L HA -0.011 4.323 4.340 -0.010 0.000 0.272 4 L C 0.129 177.014 176.870 0.024 0.000 1.174 4 L CA 0.394 55.231 54.840 -0.004 0.000 0.869 4 L CB 0.260 42.308 42.059 -0.018 0.000 1.130 4 L HN 0.376 8.591 8.230 -0.025 0.000 0.474 5 E N 2.639 122.856 120.200 0.027 0.000 2.674 5 E HA 0.147 4.538 4.350 0.067 0.000 0.240 5 E C -1.114 175.522 176.600 0.060 0.000 1.213 5 E CA -1.383 55.047 56.400 0.050 0.000 1.357 5 E CB -1.214 28.510 29.700 0.041 0.000 1.467 5 E HN 0.187 8.556 8.360 0.015 0.000 0.448 6 L N 0.706 121.980 121.223 0.085 0.000 2.473 6 L HA -0.017 4.381 4.340 0.096 0.000 0.268 6 L C -0.487 176.453 176.870 0.116 0.000 1.215 6 L CA 0.346 55.263 54.840 0.128 0.000 0.823 6 L CB 0.468 42.673 42.059 0.244 0.000 1.099 6 L HN -0.650 7.586 8.230 0.087 0.046 0.483 7 T N -7.262 107.362 114.554 0.117 0.000 2.843 7 T HA 0.237 4.708 4.350 0.008 -0.116 0.302 7 T C -0.301 174.429 174.700 0.050 0.000 1.232 7 T CA -1.919 60.208 62.100 0.044 0.000 1.009 7 T CB 3.215 72.091 68.868 0.014 0.000 1.254 7 T HN -0.301 8.030 8.240 0.153 0.000 0.504 8 D N 1.644 122.027 120.400 -0.028 0.000 2.271 8 D HA -0.315 4.296 4.640 -0.048 0.000 0.207 8 D C 0.809 177.116 176.300 0.012 0.000 0.983 8 D CA 3.143 57.120 54.000 -0.037 0.000 0.878 8 D CB 0.200 40.952 40.800 -0.081 0.000 0.920 8 D HN 0.434 9.110 8.370 -0.061 -0.343 0.479 9 D N -2.520 117.890 120.400 0.016 0.000 2.219 9 D HA -0.124 4.525 4.640 0.014 0.000 0.205 9 D C 0.286 176.610 176.300 0.039 0.000 0.970 9 D CA 1.797 55.809 54.000 0.020 0.000 0.851 9 D CB 0.594 41.400 40.800 0.009 0.000 0.943 9 D HN 0.301 8.637 8.370 0.007 0.038 0.488 10 N N -4.593 114.147 118.700 0.066 0.000 2.008 10 N HA -0.003 4.767 4.740 0.049 0.000 0.228 10 N C 1.048 176.615 175.510 0.095 0.000 1.375 10 N CA 0.013 53.101 53.050 0.063 0.000 0.856 10 N CB 0.860 39.367 38.487 0.034 0.000 1.096 10 N HN -0.391 7.893 8.380 0.084 0.146 0.489 11 F N 3.993 123.928 119.950 -0.026 0.000 2.115 11 F HA -0.530 3.977 4.527 -0.034 0.000 0.300 11 F C 1.303 177.087 175.800 -0.026 0.000 1.092 11 F CA 4.953 62.933 58.000 -0.032 0.000 1.245 11 F CB 0.376 39.352 39.000 -0.040 0.000 0.995 11 F HN 0.448 8.901 8.300 0.255 0.000 0.481 12 E N -4.681 115.652 120.200 0.221 0.000 2.463 12 E HA -0.335 4.110 4.350 0.159 0.000 0.201 12 E C 0.191 176.794 176.600 0.006 0.000 1.045 12 E CA 2.185 58.661 56.400 0.126 0.000 0.872 12 E CB -0.968 28.817 29.700 0.143 0.000 0.797 12 E HN 0.453 8.967 8.360 0.280 0.014 0.538 13 S N -4.789 110.893 115.700 -0.030 0.000 2.506 13 S HA 0.094 4.546 4.470 -0.031 0.000 0.219 13 S C 1.172 175.720 174.600 -0.087 0.000 1.031 13 S CA 1.551 59.725 58.200 -0.043 0.000 0.911 13 S CB 1.063 64.251 63.200 -0.019 0.000 0.812 13 S HN -0.226 7.889 8.310 -0.018 0.184 0.497 14 R N 1.037 121.445 120.500 -0.154 0.000 2.189 14 R HA 0.144 4.415 4.340 -0.115 0.000 0.203 14 R C 2.286 178.455 176.300 -0.218 0.000 1.012 14 R CA 0.303 56.301 56.100 -0.171 0.000 1.015 14 R CB 0.282 30.474 30.300 -0.180 0.000 0.938 14 R HN -0.338 7.705 8.270 -0.189 0.113 0.472 15 I N -1.068 119.302 120.570 -0.333 0.000 2.567 15 I HA -0.186 3.821 4.170 -0.271 0.000 0.257 15 I C 0.545 176.586 176.117 -0.127 0.000 1.184 15 I CA 2.182 63.308 61.300 -0.289 0.000 1.451 15 I CB -1.665 36.080 38.000 -0.424 0.000 1.089 15 I HN -0.816 7.139 8.210 -0.426 0.000 0.441 16 S N -2.091 113.550 115.700 -0.098 0.000 2.561 16 S HA -0.249 4.203 4.470 -0.030 0.000 0.225 16 S C -0.114 174.463 174.600 -0.039 0.000 0.977 16 S CA 1.506 59.678 58.200 -0.047 0.000 0.926 16 S CB -0.206 62.974 63.200 -0.034 0.000 0.769 16 S HN 0.025 8.222 8.310 -0.123 0.039 0.533 17 D N -0.227 120.141 120.400 -0.054 0.000 2.363 17 D HA 0.073 4.694 4.640 -0.032 0.000 0.220 17 D C 0.195 176.478 176.300 -0.029 0.000 0.994 17 D CA 0.853 54.829 54.000 -0.041 0.000 0.890 17 D CB 0.576 41.346 40.800 -0.050 0.000 0.906 17 D HN -0.453 7.696 8.370 -0.079 0.174 0.530 18 T N -3.428 111.111 114.554 -0.025 0.000 2.903 18 T HA -0.156 4.190 4.350 -0.007 0.000 0.314 18 T C 0.187 174.887 174.700 -0.000 0.000 1.078 18 T CA 1.352 63.448 62.100 -0.006 0.000 1.114 18 T CB 0.394 69.267 68.868 0.010 0.000 0.987 18 T HN -0.862 7.302 8.240 -0.035 0.056 0.548 19 G N 4.568 113.370 108.800 0.004 0.000 4.399 19 G HA2 -0.097 3.868 3.960 0.009 0.000 0.159 19 G HA3 -0.097 3.864 3.960 0.002 0.000 0.159 19 G C 0.695 175.598 174.900 0.006 0.000 1.458 19 G CA 0.833 45.936 45.100 0.005 0.000 0.942 19 G HN 0.275 8.569 8.290 0.006 0.000 0.306 20 S N 2.281 117.982 115.700 0.002 0.000 2.383 20 S HA -0.216 4.255 4.470 0.002 0.000 0.227 20 S C 1.351 175.953 174.600 0.004 0.000 1.026 20 S CA 2.881 61.081 58.200 0.001 0.000 0.981 20 S CB -0.043 63.155 63.200 -0.003 0.000 0.818 20 S HN 0.398 8.708 8.310 -0.001 0.000 0.472 21 A N -1.109 121.715 122.820 0.006 0.000 2.119 21 A HA -0.031 4.294 4.320 0.009 0.000 0.216 21 A C 0.570 178.167 177.584 0.021 0.000 1.152 21 A CA 0.487 52.531 52.037 0.011 0.000 0.708 21 A CB 0.219 19.225 19.000 0.010 0.000 0.805 21 A HN -0.243 7.909 8.150 0.004 0.000 0.460 22 G N -2.895 105.918 108.800 0.022 0.000 2.328 22 G HA2 -0.387 3.588 3.960 0.024 0.000 0.256 22 G HA3 -0.387 3.589 3.960 0.027 0.000 0.256 22 G C -1.559 173.368 174.900 0.044 0.000 1.014 22 G CA 0.894 46.011 45.100 0.029 0.000 0.620 22 G HN -0.222 7.908 8.290 0.016 0.170 0.530 23 L N -7.725 113.531 121.223 0.055 0.000 2.765 23 L HA 0.744 5.252 4.340 0.093 -0.112 0.263 23 L C -2.836 174.086 176.870 0.086 0.000 1.068 23 L CA -1.251 53.641 54.840 0.085 0.000 0.903 23 L CB 3.437 45.556 42.059 0.100 0.000 1.512 23 L HN -0.803 7.346 8.230 0.045 0.108 0.404 24 M N -0.957 118.722 119.600 0.132 0.000 2.464 24 M HA 0.410 5.052 4.480 0.077 -0.115 0.308 24 M C -2.275 174.152 176.300 0.211 0.000 1.127 24 M CA -1.107 54.266 55.300 0.122 0.000 0.913 24 M CB 4.164 36.800 32.600 0.061 0.000 1.689 24 M HN 0.024 8.316 8.290 0.187 0.111 0.445 25 L N 4.187 125.506 121.223 0.161 0.000 2.331 25 L HA 0.895 5.547 4.340 0.252 -0.161 0.275 25 L C -2.040 174.955 176.870 0.209 0.000 1.022 25 L CA -1.587 53.370 54.840 0.195 0.000 0.812 25 L CB 3.588 45.714 42.059 0.112 0.000 1.257 25 L HN 0.653 8.940 8.230 0.096 0.000 0.435 26 V N 2.257 122.304 119.914 0.223 0.000 2.971 26 V HA 0.465 4.821 4.120 0.093 -0.180 0.309 26 V C -2.959 173.059 176.094 -0.126 0.000 1.130 26 V CA -2.186 60.147 62.300 0.054 0.000 0.964 26 V CB 4.715 36.520 31.823 -0.030 0.000 1.029 26 V HN 0.673 9.020 8.190 0.261 0.000 0.427 27 E N 7.336 127.322 120.200 -0.357 0.000 2.129 27 E HA 0.477 4.801 4.350 -0.281 -0.142 0.268 27 E C -1.627 174.770 176.600 -0.338 0.000 0.900 27 E CA -2.274 53.860 56.400 -0.443 0.000 0.755 27 E CB 2.538 31.677 29.700 -0.935 0.000 1.117 27 E HN 0.612 8.697 8.360 -0.280 0.107 0.410 28 F N 5.485 125.515 119.950 0.134 0.000 2.410 28 F HA 0.654 5.489 4.527 0.192 -0.194 0.348 28 F C -0.383 175.569 175.800 0.253 0.000 1.106 28 F CA -0.145 57.965 58.000 0.183 0.000 1.163 28 F CB 0.774 39.868 39.000 0.157 0.000 1.129 28 F HN 0.639 9.035 8.300 0.160 0.000 0.516 29 F N -0.086 119.876 119.950 0.020 0.000 2.869 29 F HA 0.604 5.103 4.527 -0.047 0.000 0.325 29 F C -3.112 172.362 175.800 -0.543 0.000 1.184 29 F CA -2.343 55.556 58.000 -0.168 0.000 0.951 29 F CB 2.827 41.743 39.000 -0.140 0.000 1.421 29 F HN 0.575 8.980 8.300 0.175 0.000 0.501 30 A N -2.712 119.567 122.820 -0.902 0.000 2.556 30 A HA 0.437 4.034 4.320 -1.205 0.000 0.294 30 A C -2.490 174.665 177.584 -0.714 0.000 1.091 30 A CA -2.855 48.520 52.037 -1.104 0.000 0.704 30 A CB 2.061 20.250 19.000 -1.351 0.000 1.300 30 A HN 0.157 8.113 8.150 -0.324 0.000 0.406 31 P HA 0.042 4.302 4.420 -0.267 0.000 0.233 31 P C -0.938 176.205 177.300 -0.262 0.000 1.167 31 P CA 0.322 63.102 63.100 -0.533 0.000 0.770 31 P CB 0.596 31.896 31.700 -0.666 0.000 0.837 32 W N -1.978 119.296 121.300 -0.044 0.000 2.137 32 W HA -0.134 4.528 4.660 0.003 0.000 0.344 32 W C -0.696 175.845 176.519 0.037 0.000 1.286 32 W CA -1.496 55.853 57.345 0.007 0.000 1.240 32 W CB 0.057 29.535 29.460 0.031 0.000 1.141 32 W HN -0.650 6.984 8.180 -0.827 0.050 0.579 33 C N 2.006 121.476 119.300 0.284 0.000 2.642 33 C HA -0.214 4.325 4.460 0.130 0.000 0.420 33 C C 0.683 175.751 174.990 0.131 0.000 1.349 33 C CA 0.556 59.666 59.018 0.154 0.000 1.821 33 C CB -0.849 26.951 27.740 0.100 0.000 2.637 33 C HN 0.073 8.487 8.230 0.307 0.000 0.605 34 G N 4.840 113.679 108.800 0.066 0.000 2.317 34 G HA2 -0.044 3.836 3.960 -0.134 0.000 0.293 34 G HA3 -0.044 3.964 3.960 0.079 0.000 0.293 34 G C -0.847 174.033 174.900 -0.033 0.000 1.287 34 G CA 0.098 45.190 45.100 -0.014 0.000 0.850 34 G HN -0.079 8.246 8.290 0.058 0.000 0.515 35 H N 0.664 119.805 119.070 0.118 0.000 2.489 35 H HA -0.220 4.381 4.556 0.074 0.000 0.295 35 H C 1.468 176.847 175.328 0.085 0.000 1.082 35 H CA 3.337 59.439 56.048 0.091 0.000 1.295 35 H CB -0.141 29.672 29.762 0.085 0.000 1.380 35 H HN 0.514 8.695 8.280 -0.165 0.000 0.548 36 C N -2.294 117.134 119.300 0.212 0.000 2.413 36 C HA -0.331 4.188 4.460 0.097 0.000 0.277 36 C C 1.499 176.523 174.990 0.058 0.000 1.265 36 C CA 1.930 61.031 59.018 0.138 0.000 1.752 36 C CB -0.688 27.191 27.740 0.232 0.000 1.998 36 C HN 0.118 8.470 8.230 0.249 0.027 0.489 37 K N 0.740 121.185 120.400 0.075 0.000 2.148 37 K HA -0.215 4.119 4.320 0.023 0.000 0.204 37 K C 1.931 178.551 176.600 0.035 0.000 1.050 37 K CA 2.469 58.782 56.287 0.043 0.000 0.942 37 K CB -0.571 31.960 32.500 0.052 0.000 0.724 37 K HN -0.506 7.804 8.250 0.100 0.000 0.446 38 R N -2.477 118.059 120.500 0.060 0.000 2.119 38 R HA -0.131 4.241 4.340 0.052 0.000 0.222 38 R C 1.991 178.325 176.300 0.058 0.000 1.088 38 R CA 1.940 58.081 56.100 0.068 0.000 0.984 38 R CB 0.049 30.417 30.300 0.112 0.000 0.884 38 R HN -0.583 7.647 8.270 0.081 0.088 0.447 39 L N -1.453 119.803 121.223 0.054 0.000 2.270 39 L HA 0.037 4.405 4.340 0.047 0.000 0.210 39 L C 0.621 177.493 176.870 0.003 0.000 1.104 39 L CA 0.909 55.769 54.840 0.032 0.000 0.804 39 L CB 0.038 42.112 42.059 0.025 0.000 0.937 39 L HN -0.096 8.176 8.230 0.069 0.000 0.450 40 A N 0.561 123.354 122.820 -0.044 0.000 1.873 40 A HA -0.193 4.058 4.320 -0.114 0.000 0.218 40 A C -1.277 176.301 177.584 -0.011 0.000 1.193 40 A CA 4.858 56.848 52.037 -0.077 0.000 0.629 40 A CB -2.834 16.084 19.000 -0.137 0.000 0.826 40 A HN 0.171 8.296 8.150 -0.040 0.000 0.447 41 P HA -0.097 4.318 4.420 -0.009 0.000 0.223 41 P C 1.663 178.968 177.300 0.008 0.000 1.151 41 P CA 2.321 65.420 63.100 -0.001 0.000 0.787 41 P CB -0.601 31.100 31.700 0.001 0.000 0.788 42 E N -0.442 119.774 120.200 0.027 0.000 2.076 42 E HA -0.193 4.165 4.350 0.014 0.000 0.190 42 E C 1.991 178.615 176.600 0.039 0.000 0.979 42 E CA 2.594 59.013 56.400 0.031 0.000 0.807 42 E CB -0.460 29.268 29.700 0.046 0.000 0.761 42 E HN -0.517 7.749 8.360 0.031 0.113 0.454 43 Y N 1.297 121.544 120.300 -0.089 0.000 2.293 43 Y HA -0.403 4.076 4.550 -0.118 0.000 0.291 43 Y C 1.965 177.801 175.900 -0.107 0.000 1.137 43 Y CA 3.376 61.406 58.100 -0.117 0.000 1.202 43 Y CB 0.217 38.585 38.460 -0.153 0.000 0.990 43 Y HN 0.223 8.594 8.280 0.153 0.000 0.537 44 E N -1.727 118.449 120.200 -0.039 0.000 2.058 44 E HA -0.501 3.777 4.350 -0.119 0.000 0.194 44 E C 2.181 178.710 176.600 -0.118 0.000 0.997 44 E CA 3.531 59.875 56.400 -0.092 0.000 0.801 44 E CB -0.545 29.129 29.700 -0.044 0.000 0.746 44 E HN 0.048 8.435 8.360 0.043 0.000 0.450 45 A N -1.122 121.648 122.820 -0.083 0.000 1.933 45 A HA -0.242 4.039 4.320 -0.065 0.000 0.218 45 A C 1.865 179.388 177.584 -0.103 0.000 1.175 45 A CA 2.835 54.828 52.037 -0.073 0.000 0.628 45 A CB -0.793 18.183 19.000 -0.040 0.000 0.814 45 A HN -0.665 7.453 8.150 -0.054 0.000 0.444 46 A N -1.865 120.867 122.820 -0.147 0.000 1.908 46 A HA -0.390 3.857 4.320 -0.121 0.000 0.218 46 A C 1.524 178.975 177.584 -0.223 0.000 1.181 46 A CA 2.927 54.853 52.037 -0.184 0.000 0.627 46 A CB -0.512 18.339 19.000 -0.248 0.000 0.818 46 A HN -0.023 8.041 8.150 -0.142 0.000 0.445 47 A N -2.965 119.676 122.820 -0.299 0.000 1.969 47 A HA -0.304 3.864 4.320 -0.254 0.000 0.218 47 A C 1.307 178.803 177.584 -0.146 0.000 1.169 47 A CA 2.612 54.498 52.037 -0.251 0.000 0.635 47 A CB -0.473 18.353 19.000 -0.290 0.000 0.810 47 A HN -0.284 7.653 8.150 -0.355 0.000 0.445 48 T N -0.129 114.354 114.554 -0.118 0.000 2.737 48 T HA -0.352 4.042 4.350 -0.071 -0.086 0.265 48 T C 2.684 177.345 174.700 -0.066 0.000 1.038 48 T CA 4.639 66.693 62.100 -0.078 0.000 1.144 48 T CB -0.254 68.576 68.868 -0.063 0.000 0.866 48 T HN -0.495 7.667 8.240 -0.130 0.000 0.434 49 R N 0.025 120.484 120.500 -0.069 0.000 2.189 49 R HA -0.185 4.131 4.340 -0.040 0.000 0.223 49 R C 1.092 177.363 176.300 -0.048 0.000 1.092 49 R CA 2.615 58.685 56.100 -0.051 0.000 0.989 49 R CB 0.027 30.300 30.300 -0.045 0.000 0.876 49 R HN -0.200 8.020 8.270 -0.084 0.000 0.457 50 L N -3.553 117.631 121.223 -0.065 0.000 3.122 50 L HA 0.378 4.696 4.340 -0.038 0.000 0.274 50 L C -0.453 176.384 176.870 -0.056 0.000 1.222 50 L CA -1.167 53.640 54.840 -0.055 0.000 1.028 50 L CB -0.325 41.696 42.059 -0.064 0.000 1.386 50 L HN -0.367 7.762 8.230 -0.086 0.049 0.578 51 K N 2.311 122.677 120.400 -0.057 0.000 2.152 51 K HA -0.222 4.103 4.320 -0.064 -0.044 0.206 51 K C 1.064 177.640 176.600 -0.039 0.000 1.048 51 K CA 2.005 58.259 56.287 -0.054 0.000 0.933 51 K CB -0.221 32.249 32.500 -0.050 0.000 0.721 51 K HN -0.914 7.303 8.250 -0.055 0.000 0.447 52 G N -4.794 103.987 108.800 -0.031 0.000 3.690 52 G HA2 0.241 4.188 3.960 -0.022 0.000 0.283 52 G HA3 0.241 4.189 3.960 -0.020 0.000 0.283 52 G C -0.254 174.636 174.900 -0.017 0.000 1.057 52 G CA -0.579 44.508 45.100 -0.022 0.000 0.821 52 G HN -0.038 8.209 8.290 -0.031 0.024 0.526 53 I N -1.963 118.596 120.570 -0.018 0.000 4.193 53 I HA 0.223 4.389 4.170 -0.006 0.000 0.287 53 I C -1.622 174.494 176.117 -0.003 0.000 1.175 53 I CA 0.493 61.788 61.300 -0.009 0.000 1.320 53 I CB 3.329 41.324 38.000 -0.009 0.000 1.523 53 I HN -0.282 7.752 8.210 -0.026 0.161 0.450 54 V N -1.032 118.874 119.914 -0.012 0.000 2.559 54 V HA 0.313 4.439 4.120 0.010 0.000 0.289 54 V C -2.793 173.281 176.094 -0.032 0.000 1.036 54 V CA -2.696 59.602 62.300 -0.004 0.000 0.887 54 V CB 1.960 33.791 31.823 0.013 0.000 1.022 54 V HN -0.172 7.893 8.190 -0.027 0.109 0.442 55 P HA -0.070 4.317 4.420 -0.055 0.000 0.264 55 P C -1.794 175.481 177.300 -0.042 0.000 1.193 55 P CA -0.018 63.059 63.100 -0.039 0.000 0.763 55 P CB 0.678 32.362 31.700 -0.027 0.000 0.810 56 L N 3.333 124.505 121.223 -0.086 0.000 2.354 56 L HA 0.567 5.073 4.340 -0.018 -0.177 0.269 56 L C -1.091 175.772 176.870 -0.012 0.000 1.005 56 L CA -0.895 53.884 54.840 -0.101 0.000 0.819 56 L CB 4.359 46.170 42.059 -0.415 0.000 1.311 56 L HN 0.070 8.240 8.230 -0.100 0.000 0.423 57 A N 0.506 123.404 122.820 0.130 0.000 2.594 57 A HA 0.878 5.469 4.320 0.075 -0.226 0.291 57 A C -2.551 175.108 177.584 0.125 0.000 1.105 57 A CA -1.249 50.852 52.037 0.106 0.000 0.694 57 A CB 3.975 22.999 19.000 0.040 0.000 1.291 57 A HN 0.219 8.520 8.150 0.252 0.000 0.410 58 K N -1.020 119.413 120.400 0.054 0.000 2.422 58 K HA 1.036 5.492 4.320 -0.100 -0.196 0.251 58 K C -1.927 174.746 176.600 0.122 0.000 0.933 58 K CA -1.950 54.342 56.287 0.009 0.000 0.798 58 K CB 3.784 36.224 32.500 -0.100 0.000 1.238 58 K HN 0.767 9.056 8.250 0.066 0.000 0.428 59 V N 1.714 121.727 119.914 0.164 0.000 2.612 59 V HA 0.226 4.394 4.120 0.080 0.000 0.301 59 V C -1.634 174.434 176.094 -0.044 0.000 1.059 59 V CA -0.895 61.450 62.300 0.075 0.000 0.886 59 V CB 3.937 35.748 31.823 -0.020 0.000 1.007 59 V HN 0.399 8.714 8.190 0.209 0.000 0.426 60 D N 7.631 127.826 120.400 -0.343 0.000 2.342 60 D HA 0.036 4.148 4.640 -1.169 -0.174 0.260 60 D C 0.533 176.603 176.300 -0.384 0.000 1.278 60 D CA 1.614 55.192 54.000 -0.704 0.000 0.910 60 D CB 0.058 40.466 40.800 -0.654 0.000 1.079 60 D HN 0.582 8.829 8.370 -0.205 0.000 0.496 61 C N 5.339 124.434 119.300 -0.342 0.000 2.410 61 C HA -0.259 4.134 4.460 -0.112 0.000 0.281 61 C C 1.237 176.107 174.990 -0.200 0.000 1.318 61 C CA 2.147 61.056 59.018 -0.182 0.000 1.776 61 C CB -0.491 27.217 27.740 -0.053 0.000 1.942 61 C HN 0.877 8.838 8.230 -0.447 0.000 0.508 62 T N -1.615 112.744 114.554 -0.325 0.000 2.995 62 T HA -0.154 4.129 4.350 -0.113 0.000 0.269 62 T C 0.616 175.200 174.700 -0.194 0.000 1.091 62 T CA 2.609 64.569 62.100 -0.234 0.000 1.128 62 T CB -0.546 68.096 68.868 -0.376 0.000 0.891 62 T HN -0.185 7.728 8.240 -0.514 0.018 0.492 63 A N -0.649 122.030 122.820 -0.235 0.000 2.288 63 A HA 0.239 4.474 4.320 -0.142 0.000 0.216 63 A C 0.052 177.550 177.584 -0.144 0.000 1.199 63 A CA 0.469 52.401 52.037 -0.176 0.000 0.891 63 A CB 1.301 20.181 19.000 -0.198 0.000 0.923 63 A HN -0.590 7.228 8.150 -0.303 0.150 0.500 64 N N -2.198 116.408 118.700 -0.156 0.000 2.588 64 N HA 0.276 4.929 4.740 -0.146 0.000 0.298 64 N C -0.294 175.111 175.510 -0.175 0.000 1.718 64 N CA -0.441 52.514 53.050 -0.159 0.000 0.888 64 N CB 1.631 40.018 38.487 -0.167 0.000 1.389 64 N HN -0.393 7.882 8.380 -0.175 0.000 0.491 65 T N 2.579 117.051 114.554 -0.135 0.000 2.759 65 T HA -0.321 4.050 4.350 -0.108 -0.086 0.269 65 T C 1.259 175.881 174.700 -0.129 0.000 1.042 65 T CA 5.456 67.490 62.100 -0.110 0.000 1.140 65 T CB -0.051 68.780 68.868 -0.063 0.000 0.864 65 T HN 0.360 8.530 8.240 -0.118 0.000 0.455 66 N N -0.512 118.108 118.700 -0.132 0.000 2.166 66 N HA -0.225 4.455 4.740 -0.099 0.000 0.186 66 N C 2.157 177.547 175.510 -0.200 0.000 1.019 66 N CA 3.136 56.108 53.050 -0.130 0.000 0.856 66 N CB -1.361 37.063 38.487 -0.104 0.000 0.993 66 N HN 0.321 8.609 8.380 -0.122 0.019 0.426 67 T N 3.131 117.492 114.554 -0.322 0.000 2.770 67 T HA -0.186 3.822 4.350 -0.570 0.000 0.263 67 T C 1.640 175.937 174.700 -0.671 0.000 1.039 67 T CA 3.938 65.677 62.100 -0.602 0.000 1.142 67 T CB -0.174 68.232 68.868 -0.769 0.000 0.868 67 T HN -0.606 7.461 8.240 -0.289 0.000 0.435 68 C N 0.429 119.439 119.300 -0.484 0.000 2.446 68 C HA -0.214 3.833 4.460 -0.688 0.000 0.279 68 C C 1.277 176.138 174.990 -0.214 0.000 1.366 68 C CA 3.529 62.279 59.018 -0.446 0.000 1.763 68 C CB -1.210 26.346 27.740 -0.307 0.000 1.929 68 C HN -0.210 7.722 8.230 -0.368 0.077 0.509 69 N N -0.476 118.142 118.700 -0.136 0.000 2.300 69 N HA -0.160 4.553 4.740 -0.044 0.000 0.179 69 N C 1.609 177.110 175.510 -0.015 0.000 1.016 69 N CA 3.262 56.278 53.050 -0.057 0.000 0.876 69 N CB 0.071 38.532 38.487 -0.043 0.000 0.979 69 N HN 0.150 8.436 8.380 -0.157 0.000 0.432 70 K N 0.392 120.788 120.400 -0.008 0.000 2.147 70 K HA -0.264 4.099 4.320 0.071 0.000 0.205 70 K C 1.576 178.319 176.600 0.238 0.000 1.049 70 K CA 2.364 58.708 56.287 0.095 0.000 0.936 70 K CB -0.016 32.542 32.500 0.095 0.000 0.722 70 K HN -0.855 7.351 8.250 -0.073 0.000 0.446 71 Y N -4.110 116.124 120.300 -0.111 0.000 2.482 71 Y HA 0.025 4.560 4.550 -0.024 0.000 0.270 71 Y C 0.336 176.174 175.900 -0.104 0.000 1.152 71 Y CA -1.264 56.771 58.100 -0.107 0.000 1.292 71 Y CB 0.710 39.021 38.460 -0.250 0.000 1.070 71 Y HN -0.526 7.685 8.280 0.109 0.134 0.528 72 G N -1.275 107.553 108.800 0.046 0.000 2.221 72 G HA2 -0.421 3.541 3.960 0.004 0.000 0.265 72 G HA3 -0.421 3.547 3.960 0.014 0.000 0.265 72 G C 0.360 175.258 174.900 -0.005 0.000 1.041 72 G CA 1.085 46.191 45.100 0.010 0.000 0.807 72 G HN -0.710 7.430 8.290 0.044 0.177 0.502 73 V N -0.600 119.288 119.914 -0.043 0.000 2.255 73 V HA -0.391 3.739 4.120 0.017 0.000 0.247 73 V C 1.297 177.399 176.094 0.014 0.000 1.051 73 V CA 2.905 65.193 62.300 -0.019 0.000 1.018 73 V CB 0.359 32.124 31.823 -0.096 0.000 0.641 73 V HN -0.088 8.052 8.190 -0.082 0.000 0.445 74 S N -4.244 111.453 115.700 -0.004 0.000 3.225 74 S HA -0.376 4.081 4.470 -0.021 0.000 0.308 74 S C -0.685 173.846 174.600 -0.115 0.000 1.270 74 S CA 0.819 58.999 58.200 -0.033 0.000 1.011 74 S CB -0.367 62.818 63.200 -0.026 0.000 1.138 74 S HN 0.373 8.681 8.310 -0.004 0.000 0.661 75 G N -3.631 105.050 108.800 -0.197 0.000 2.328 75 G HA2 0.021 3.416 3.960 -0.941 0.000 0.299 75 G HA3 0.021 3.790 3.960 -0.318 0.000 0.299 75 G C -2.908 171.799 174.900 -0.321 0.000 1.435 75 G CA -0.142 44.659 45.100 -0.498 0.000 0.865 75 G HN -0.748 7.436 8.290 -0.055 0.072 0.601 76 Y N -4.748 115.625 120.300 0.122 0.000 2.609 76 Y HA 0.475 5.190 4.550 0.152 -0.074 0.336 76 Y C -1.976 174.017 175.900 0.156 0.000 1.129 76 Y CA -2.984 55.204 58.100 0.147 0.000 1.040 76 Y CB 0.162 38.719 38.460 0.162 0.000 1.310 76 Y HN -0.036 7.903 8.280 -0.569 0.000 0.460 77 P HA 0.177 4.972 4.420 0.360 -0.159 0.275 77 P C -1.313 176.112 177.300 0.209 0.000 1.227 77 P CA -0.314 62.947 63.100 0.268 0.000 0.781 77 P CB 1.053 32.832 31.700 0.131 0.000 0.906 78 T N 5.166 119.868 114.554 0.246 0.000 2.930 78 T HA 0.334 4.806 4.350 0.205 0.000 0.313 78 T C -1.799 173.068 174.700 0.278 0.000 1.019 78 T CA -0.068 62.188 62.100 0.260 0.000 1.004 78 T CB 1.892 70.941 68.868 0.302 0.000 0.987 78 T HN 0.361 8.770 8.240 0.281 0.000 0.456 79 L N 7.411 128.757 121.223 0.204 0.000 2.289 79 L HA 0.706 5.297 4.340 0.096 -0.193 0.285 79 L C -0.512 176.516 176.870 0.263 0.000 1.049 79 L CA -0.388 54.548 54.840 0.159 0.000 0.804 79 L CB 1.372 43.449 42.059 0.030 0.000 1.195 79 L HN 0.629 8.982 8.230 0.205 0.000 0.428 80 K N 2.447 123.027 120.400 0.299 0.000 2.480 80 K HA 0.546 4.980 4.320 0.190 0.000 0.258 80 K C -1.951 174.800 176.600 0.251 0.000 0.990 80 K CA -1.430 55.031 56.287 0.290 0.000 0.857 80 K CB 4.733 37.516 32.500 0.472 0.000 1.384 80 K HN 0.825 9.235 8.250 0.267 0.000 0.446 81 I N -1.161 119.406 120.570 -0.006 0.000 2.545 81 I HA 0.491 4.931 4.170 0.202 -0.149 0.292 81 I C -1.422 174.486 176.117 -0.349 0.000 1.040 81 I CA -0.972 60.331 61.300 0.005 0.000 1.068 81 I CB 3.825 41.851 38.000 0.044 0.000 1.251 81 I HN 0.153 8.246 8.210 -0.195 0.000 0.424 82 F N 5.787 125.797 119.950 0.101 0.000 2.676 82 F HA 0.465 5.176 4.527 0.067 -0.143 0.371 82 F C -1.113 174.720 175.800 0.054 0.000 1.141 82 F CA -1.537 56.510 58.000 0.078 0.000 1.133 82 F CB 1.835 40.896 39.000 0.102 0.000 1.376 82 F HN 0.865 9.354 8.300 0.316 0.000 0.491 83 R N 4.891 125.462 120.500 0.118 0.000 2.484 83 R HA -0.248 4.266 4.340 0.089 -0.120 0.293 83 R C 0.538 176.895 176.300 0.095 0.000 1.023 83 R CA 1.446 57.599 56.100 0.088 0.000 1.037 83 R CB 0.335 30.663 30.300 0.046 0.000 0.951 83 R HN 0.163 8.456 8.270 0.039 0.000 0.418 84 D N 5.977 126.423 120.400 0.077 0.000 2.860 84 D HA -0.379 4.289 4.640 0.048 0.000 0.229 84 D C -0.325 176.019 176.300 0.074 0.000 1.169 84 D CA 1.435 55.472 54.000 0.061 0.000 0.737 84 D CB -0.623 40.204 40.800 0.045 0.000 1.080 84 D HN 0.642 8.941 8.370 0.069 0.112 0.424 85 G N -4.476 104.390 108.800 0.111 0.000 2.137 85 G HA2 -0.386 3.633 3.960 0.099 0.000 0.237 85 G HA3 -0.386 3.674 3.960 0.047 -0.072 0.237 85 G C -1.170 173.855 174.900 0.207 0.000 1.002 85 G CA 0.282 45.448 45.100 0.110 0.000 0.702 85 G HN -0.431 7.903 8.290 0.138 0.039 0.515 86 E N -1.269 119.098 120.200 0.277 0.000 2.314 86 E HA 0.252 4.821 4.350 0.365 0.000 0.272 86 E C -1.592 175.141 176.600 0.222 0.000 0.884 86 E CA -2.366 54.206 56.400 0.288 0.000 0.753 86 E CB 3.228 33.014 29.700 0.143 0.000 1.213 86 E HN -0.492 7.891 8.360 0.232 0.116 0.432 87 E N 3.533 123.801 120.200 0.114 0.000 2.585 87 E HA -0.415 3.483 4.350 -0.960 -0.124 0.252 87 E C -0.402 176.056 176.600 -0.237 0.000 0.981 87 E CA 1.438 57.620 56.400 -0.363 0.000 0.943 87 E CB -0.033 29.474 29.700 -0.322 0.000 0.923 87 E HN 0.526 9.012 8.360 0.210 0.000 0.486 88 A N 7.377 130.021 122.820 -0.292 0.000 1.973 88 A HA 0.169 4.431 4.320 -0.097 0.000 0.210 88 A C -0.335 177.163 177.584 -0.143 0.000 1.200 88 A CA 0.482 52.431 52.037 -0.146 0.000 0.707 88 A CB 1.266 20.218 19.000 -0.080 0.000 0.862 88 A HN 0.721 8.481 8.150 -0.474 0.105 0.461 89 G N -1.912 106.761 108.800 -0.211 0.000 2.123 89 G HA2 -0.054 3.810 3.960 -0.160 0.000 0.100 89 G HA3 -0.054 3.851 3.960 -0.092 0.000 0.100 89 G C -2.414 172.408 174.900 -0.131 0.000 1.023 89 G CA 0.470 45.480 45.100 -0.150 0.000 1.101 89 G HN -0.453 7.644 8.290 -0.322 0.000 0.331 90 A N -0.597 122.196 122.820 -0.046 0.000 2.612 90 A HA 0.138 4.485 4.320 0.045 0.000 0.293 90 A C -2.084 175.539 177.584 0.065 0.000 1.075 90 A CA -0.708 51.344 52.037 0.025 0.000 0.680 90 A CB 2.075 21.091 19.000 0.026 0.000 1.279 90 A HN -0.676 7.455 8.150 -0.031 0.000 0.411 91 Y N 1.729 122.005 120.300 -0.040 0.000 2.457 91 Y HA -0.186 4.225 4.550 -0.231 0.000 0.341 91 Y C -0.711 175.137 175.900 -0.085 0.000 1.240 91 Y CA 1.317 59.339 58.100 -0.129 0.000 1.437 91 Y CB 0.625 39.020 38.460 -0.108 0.000 1.328 91 Y HN -0.054 8.368 8.280 0.236 0.000 0.588 92 D N 7.040 126.895 120.400 -0.909 0.000 2.714 92 D HA 0.141 4.479 4.640 -0.503 0.000 0.264 92 D C -1.318 174.570 176.300 -0.687 0.000 1.231 92 D CA -0.175 53.471 54.000 -0.589 0.000 0.802 92 D CB 0.602 41.292 40.800 -0.183 0.000 1.319 92 D HN 0.114 7.739 8.370 -1.242 0.000 0.528 93 G N 0.098 108.298 108.800 -1.001 0.000 2.488 93 G HA2 0.132 3.954 3.960 -0.230 0.000 0.301 93 G HA3 0.132 3.884 3.960 -0.347 0.000 0.301 93 G C -2.578 172.239 174.900 -0.139 0.000 1.339 93 G CA -0.281 44.554 45.100 -0.442 0.000 0.803 93 G HN -0.582 6.944 8.290 -1.273 0.000 0.482 94 P HA 0.086 4.549 4.420 0.072 0.000 0.267 94 P C -0.732 176.712 177.300 0.240 0.000 1.200 94 P CA -0.405 62.767 63.100 0.121 0.000 0.772 94 P CB 0.707 32.466 31.700 0.098 0.000 0.855 95 R N 2.198 122.796 120.500 0.163 0.000 4.154 95 R HA -0.055 4.395 4.340 0.184 0.000 0.186 95 R C -0.806 175.553 176.300 0.097 0.000 1.750 95 R CA 0.168 56.352 56.100 0.140 0.000 1.431 95 R CB -1.176 29.174 30.300 0.083 0.000 1.383 95 R HN 0.368 8.700 8.270 0.102 0.000 0.788 96 T N -4.319 110.300 114.554 0.108 0.000 2.853 96 T HA 0.304 4.694 4.350 0.066 0.000 0.311 96 T C -0.644 174.097 174.700 0.068 0.000 1.307 96 T CA -1.587 60.559 62.100 0.078 0.000 1.019 96 T CB 3.418 72.328 68.868 0.069 0.000 1.264 96 T HN -0.486 7.785 8.240 0.150 0.060 0.497 97 A N 1.261 124.105 122.820 0.041 0.000 1.917 97 A HA -0.339 3.977 4.320 -0.008 0.000 0.219 97 A C 0.994 178.593 177.584 0.025 0.000 1.182 97 A CA 3.465 55.509 52.037 0.012 0.000 0.633 97 A CB -0.213 18.785 19.000 -0.004 0.000 0.819 97 A HN 0.475 8.983 8.150 0.039 -0.334 0.448 98 D N -2.378 118.047 120.400 0.042 0.000 2.144 98 D HA -0.274 4.391 4.640 0.041 0.000 0.199 98 D C 2.433 178.786 176.300 0.089 0.000 0.984 98 D CA 3.019 57.050 54.000 0.053 0.000 0.834 98 D CB -0.199 40.630 40.800 0.047 0.000 0.955 98 D HN 0.068 8.462 8.370 0.041 0.000 0.465 99 G N -0.471 108.403 108.800 0.124 0.000 2.421 99 G HA2 -0.291 3.783 3.960 0.190 0.000 0.216 99 G HA3 -0.291 3.990 3.960 0.268 -0.159 0.216 99 G C 1.472 176.542 174.900 0.284 0.000 1.171 99 G CA 2.124 47.354 45.100 0.217 0.000 0.775 99 G HN -0.403 7.850 8.290 0.108 0.101 0.543 100 I N 1.916 122.581 120.570 0.158 0.000 2.179 100 I HA -0.413 3.840 4.170 0.138 0.000 0.242 100 I C 2.073 178.272 176.117 0.138 0.000 1.088 100 I CA 1.701 63.049 61.300 0.079 0.000 1.357 100 I CB -1.385 36.557 38.000 -0.096 0.000 1.051 100 I HN -0.707 7.559 8.210 0.093 0.000 0.409 101 V N 0.537 120.500 119.914 0.081 0.000 2.343 101 V HA -0.531 3.622 4.120 0.054 0.000 0.247 101 V C 2.088 178.238 176.094 0.093 0.000 1.051 101 V CA 4.838 67.177 62.300 0.065 0.000 1.036 101 V CB -0.606 31.235 31.823 0.030 0.000 0.654 101 V HN -0.105 8.118 8.190 0.056 0.000 0.451 102 S N 0.441 116.208 115.700 0.112 0.000 2.368 102 S HA -0.373 4.138 4.470 0.068 0.000 0.225 102 S C 1.901 176.579 174.600 0.129 0.000 1.030 102 S CA 4.322 62.583 58.200 0.103 0.000 0.999 102 S CB -0.290 62.969 63.200 0.099 0.000 0.844 102 S HN 0.289 8.559 8.310 0.114 0.109 0.459 103 H N 2.677 121.809 119.070 0.104 0.000 2.421 103 H HA -0.257 4.344 4.556 0.074 0.000 0.298 103 H C 1.403 176.779 175.328 0.081 0.000 1.087 103 H CA 3.009 59.124 56.048 0.111 0.000 1.330 103 H CB 0.134 30.040 29.762 0.239 0.000 1.388 103 H HN -0.274 8.209 8.280 0.339 0.000 0.526 104 L N -1.880 119.412 121.223 0.114 0.000 2.023 104 L HA -0.187 4.147 4.340 -0.008 0.000 0.205 104 L C 1.236 178.099 176.870 -0.011 0.000 1.073 104 L CA 2.453 57.313 54.840 0.032 0.000 0.745 104 L CB -0.062 42.040 42.059 0.072 0.000 0.900 104 L HN -0.530 7.729 8.230 0.206 0.095 0.435 105 K N -0.940 119.466 120.400 0.010 0.000 2.103 105 K HA -0.453 3.865 4.320 -0.002 0.000 0.207 105 K C 2.511 179.100 176.600 -0.017 0.000 1.048 105 K CA 3.971 60.258 56.287 -0.000 0.000 0.930 105 K CB -0.354 32.153 32.500 0.011 0.000 0.716 105 K HN 0.132 8.404 8.250 0.037 0.000 0.444 106 K N -2.234 118.149 120.400 -0.029 0.000 2.360 106 K HA -0.282 4.021 4.320 -0.028 0.000 0.201 106 K C 1.788 178.352 176.600 -0.061 0.000 1.046 106 K CA 2.522 58.783 56.287 -0.044 0.000 0.940 106 K CB -0.155 32.313 32.500 -0.054 0.000 0.748 106 K HN -0.301 7.921 8.250 -0.020 0.016 0.465 107 Q N -4.096 115.660 119.800 -0.073 0.000 2.404 107 Q HA 0.101 4.406 4.340 -0.057 0.000 0.262 107 Q C 1.468 177.443 176.000 -0.041 0.000 0.846 107 Q CA 0.350 56.113 55.803 -0.067 0.000 0.978 107 Q CB 0.917 29.594 28.738 -0.102 0.000 1.156 107 Q HN -0.435 7.624 8.270 -0.074 0.166 0.548 108 A N 0.664 123.464 122.820 -0.033 0.000 1.930 108 A HA -0.058 4.252 4.320 -0.017 0.000 0.217 108 A C 0.362 177.937 177.584 -0.015 0.000 1.175 108 A CA 1.382 53.408 52.037 -0.019 0.000 0.627 108 A CB 0.895 19.888 19.000 -0.012 0.000 0.815 108 A HN 0.204 8.331 8.150 -0.039 0.000 0.443 109 G N -2.855 105.936 108.800 -0.015 0.000 3.559 109 G HA2 -0.036 3.917 3.960 -0.012 0.000 0.239 109 G HA3 -0.036 3.918 3.960 -0.009 0.000 0.239 109 G C -2.582 172.312 174.900 -0.009 0.000 3.928 109 G CA -0.116 44.977 45.100 -0.011 0.000 0.458 109 G HN -0.393 7.887 8.290 -0.018 0.000 0.270 110 P HA -0.098 4.318 4.420 -0.006 0.000 0.229 110 P C 0.177 177.474 177.300 -0.006 0.000 1.160 110 P CA 0.545 63.641 63.100 -0.008 0.000 0.777 110 P CB 0.815 32.508 31.700 -0.011 0.000 0.814 111 A N -0.164 122.652 122.820 -0.006 0.000 2.445 111 A HA -0.141 4.176 4.320 -0.005 0.000 0.242 111 A C -0.390 177.192 177.584 -0.004 0.000 1.075 111 A CA 0.491 52.525 52.037 -0.005 0.000 0.777 111 A CB 0.179 19.175 19.000 -0.006 0.000 1.013 111 A HN -0.458 7.643 8.150 -0.008 0.044 0.493 112 S N -0.936 114.763 115.700 -0.003 0.000 3.143 112 S HA -0.302 4.167 4.470 -0.002 0.000 0.291 112 S C 0.013 174.612 174.600 -0.001 0.000 1.294 112 S CA 0.426 58.624 58.200 -0.002 0.000 1.115 112 S CB -0.867 62.332 63.200 -0.002 0.000 1.318 112 S HN 0.206 8.515 8.310 -0.003 0.000 0.685 113 V N 0.000 119.913 119.914 -0.001 0.000 2.409 113 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 113 V CA 0.000 62.300 62.300 0.000 0.000 1.235 113 V CB 0.000 31.824 31.823 0.001 0.000 1.184 113 V HN 0.000 8.097 8.190 -0.002 0.092 0.556