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 1v5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGQ VVHTETTEVV LTADPVTGFG IQLQGSVFAT ETLSSPPLIS DATA SEQUENCE YIEADSPAER CGVLQIGDRV MAINGIPTED STFEEANQLL RDSSITSKVT DATA SEQUENCE LEIEFDVAES VIPSSGSGPS SG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 2.291 117.992 115.700 0.002 0.000 2.525 2 S HA 0.205 4.676 4.470 0.002 0.000 0.278 2 S C -0.618 173.983 174.600 0.002 0.000 1.234 2 S CA -0.155 58.046 58.200 0.002 0.000 1.058 2 S CB 1.000 64.201 63.200 0.002 0.000 0.983 2 S HN -0.057 8.254 8.310 0.002 0.000 0.495 3 S N 3.962 119.663 115.700 0.002 0.000 2.406 3 S HA 0.124 4.595 4.470 0.002 0.000 0.224 3 S C -1.024 173.577 174.600 0.002 0.000 1.426 3 S CA -0.037 58.164 58.200 0.002 0.000 1.179 3 S CB -0.136 63.065 63.200 0.002 0.000 1.042 3 S HN 0.420 8.731 8.310 0.002 0.000 0.479 4 G N 3.068 111.869 108.800 0.002 0.000 2.375 4 G HA2 -0.209 3.751 3.960 0.002 0.000 0.663 4 G HA3 -0.209 3.752 3.960 0.002 0.000 0.663 4 G C -2.020 172.881 174.900 0.002 0.000 1.391 4 G CA -0.880 44.221 45.100 0.002 0.000 0.949 4 G HN -0.288 8.003 8.290 0.002 0.000 0.646 5 S N 0.696 116.397 115.700 0.002 0.000 3.106 5 S HA -0.053 4.418 4.470 0.001 0.000 0.363 5 S C -0.208 174.393 174.600 0.002 0.000 1.191 5 S CA 0.939 59.140 58.200 0.001 0.000 1.191 5 S CB 0.439 63.640 63.200 0.001 0.000 0.884 5 S HN -0.076 8.235 8.310 0.002 0.000 0.526 6 S N 3.550 119.251 115.700 0.001 0.000 2.645 6 S HA 0.234 4.705 4.470 0.002 0.000 0.266 6 S C 0.180 174.781 174.600 0.001 0.000 1.258 6 S CA -0.603 57.598 58.200 0.001 0.000 0.990 6 S CB 0.728 63.928 63.200 0.001 0.000 0.967 6 S HN 0.055 8.366 8.310 0.001 0.000 0.556 7 G N 1.467 110.267 108.800 0.001 0.000 2.152 7 G HA2 -0.134 3.827 3.960 0.001 0.000 0.058 7 G HA3 -0.134 3.827 3.960 0.001 0.000 0.058 7 G C -1.157 173.744 174.900 0.002 0.000 0.966 7 G CA -0.168 44.933 45.100 0.001 0.000 1.149 7 G HN 0.151 8.442 8.290 0.002 0.000 0.402 8 A N 4.105 126.926 122.820 0.002 0.000 2.785 8 A HA 0.169 4.490 4.320 0.002 0.000 0.294 8 A C -0.021 177.565 177.584 0.003 0.000 1.597 8 A CA 0.070 52.108 52.037 0.002 0.000 1.283 8 A CB -1.013 17.988 19.000 0.002 0.000 1.088 8 A HN 0.278 8.429 8.150 0.002 0.000 0.568 9 G N 2.307 111.109 108.800 0.003 0.000 3.405 9 G HA2 0.224 4.186 3.960 0.004 0.000 0.318 9 G HA3 0.224 4.186 3.960 0.003 0.000 0.318 9 G C -1.035 173.868 174.900 0.005 0.000 1.597 9 G CA 0.126 45.228 45.100 0.004 0.000 1.022 9 G HN -0.215 8.065 8.290 0.003 0.012 0.506 10 Q N 2.148 121.952 119.800 0.007 0.000 2.354 10 Q HA 0.065 4.410 4.340 0.008 0.000 0.244 10 Q C -0.578 175.428 176.000 0.010 0.000 0.969 10 Q CA -0.151 55.657 55.803 0.009 0.000 0.885 10 Q CB 0.694 29.439 28.738 0.012 0.000 1.241 10 Q HN -0.003 8.271 8.270 0.007 0.000 0.461 11 V N 1.306 121.228 119.914 0.014 0.000 3.046 11 V HA 0.213 4.337 4.120 0.006 0.000 0.316 11 V C -0.285 175.823 176.094 0.022 0.000 1.104 11 V CA -0.848 61.459 62.300 0.011 0.000 1.006 11 V CB 1.758 33.585 31.823 0.006 0.000 1.058 11 V HN 0.044 8.244 8.190 0.016 0.000 0.440 12 V N 1.776 121.693 119.914 0.005 0.000 3.083 12 V HA 0.168 4.317 4.120 0.049 0.000 0.306 12 V C -0.582 175.512 176.094 -0.001 0.000 1.077 12 V CA -0.738 61.559 62.300 -0.006 0.000 1.073 12 V CB 0.886 32.666 31.823 -0.072 0.000 1.081 12 V HN 0.005 8.190 8.190 -0.009 0.000 0.474 13 H N 3.805 122.849 119.070 -0.042 0.000 2.517 13 H HA 0.331 4.852 4.556 -0.059 0.000 0.346 13 H C -1.383 173.883 175.328 -0.103 0.000 1.222 13 H CA -1.265 54.744 56.048 -0.065 0.000 1.314 13 H CB 2.114 31.839 29.762 -0.063 0.000 1.609 13 H HN 0.349 8.559 8.280 -0.116 0.000 0.571 14 T N -3.321 111.181 114.554 -0.086 0.000 2.876 14 T HA 0.524 4.771 4.350 -0.373 -0.121 0.289 14 T C -1.439 173.092 174.700 -0.281 0.000 1.014 14 T CA -1.769 60.183 62.100 -0.246 0.000 0.986 14 T CB 2.863 71.627 68.868 -0.174 0.000 1.021 14 T HN -0.141 8.116 8.240 0.029 0.000 0.458 15 E N 1.552 121.353 120.200 -0.664 0.000 2.334 15 E HA 0.436 4.604 4.350 -0.304 0.000 0.256 15 E C -1.465 174.693 176.600 -0.736 0.000 0.958 15 E CA -1.987 54.006 56.400 -0.677 0.000 0.821 15 E CB 4.213 33.503 29.700 -0.684 0.000 1.269 15 E HN 0.368 8.106 8.360 -1.036 0.000 0.413 16 T N -1.765 112.649 114.554 -0.235 0.000 2.893 16 T HA 0.841 5.505 4.350 0.161 -0.217 0.293 16 T C -0.887 174.028 174.700 0.358 0.000 1.027 16 T CA -1.640 60.520 62.100 0.100 0.000 0.988 16 T CB 2.311 71.195 68.868 0.028 0.000 1.043 16 T HN 0.086 8.256 8.240 -0.116 0.000 0.461 17 T N 2.824 117.623 114.554 0.410 0.000 2.876 17 T HA 0.266 4.729 4.350 0.189 0.000 0.289 17 T C -1.468 173.284 174.700 0.087 0.000 1.014 17 T CA -1.467 60.761 62.100 0.214 0.000 0.986 17 T CB 2.179 71.085 68.868 0.063 0.000 1.021 17 T HN -0.081 8.388 8.240 0.381 0.000 0.458 18 E N 8.897 129.124 120.200 0.044 0.000 2.146 18 E HA 0.252 4.758 4.350 0.011 -0.150 0.282 18 E C -1.133 175.460 176.600 -0.012 0.000 0.989 18 E CA -1.750 54.657 56.400 0.011 0.000 0.799 18 E CB 0.999 30.704 29.700 0.008 0.000 1.088 18 E HN 0.284 8.671 8.360 0.045 0.000 0.397 19 V N 7.489 127.387 119.914 -0.026 0.000 2.383 19 V HA 0.123 4.222 4.120 -0.034 0.000 0.275 19 V C -1.647 174.422 176.094 -0.042 0.000 1.036 19 V CA -0.260 62.018 62.300 -0.038 0.000 0.889 19 V CB 0.863 32.658 31.823 -0.046 0.000 0.985 19 V HN 0.042 8.215 8.190 -0.028 0.000 0.459 20 V N 8.564 128.463 119.914 -0.024 0.000 2.294 20 V HA 0.348 4.619 4.120 -0.028 -0.168 0.272 20 V C -1.155 174.948 176.094 0.015 0.000 1.027 20 V CA -1.748 60.545 62.300 -0.012 0.000 0.823 20 V CB 0.483 32.305 31.823 -0.002 0.000 1.030 20 V HN 0.347 8.526 8.190 -0.019 0.000 0.457 21 L N 8.841 130.082 121.223 0.030 0.000 2.307 21 L HA 0.402 4.802 4.340 0.100 0.000 0.284 21 L C -0.973 176.051 176.870 0.256 0.000 1.023 21 L CA -1.229 53.690 54.840 0.132 0.000 0.810 21 L CB 2.233 44.391 42.059 0.165 0.000 1.231 21 L HN -0.336 7.880 8.230 -0.023 0.000 0.423 22 T N 5.436 120.105 114.554 0.191 0.000 2.738 22 T HA 0.176 4.887 4.350 0.203 -0.239 0.298 22 T C -0.444 174.291 174.700 0.059 0.000 0.962 22 T CA -1.009 61.181 62.100 0.150 0.000 0.972 22 T CB 0.131 69.039 68.868 0.066 0.000 0.928 22 T HN 0.241 8.558 8.240 0.129 0.000 0.474 23 A N 8.158 130.954 122.820 -0.040 0.000 2.509 23 A HA -0.332 3.510 4.320 -0.900 -0.062 0.282 23 A C -0.888 176.550 177.584 -0.244 0.000 1.159 23 A CA 0.807 52.540 52.037 -0.507 0.000 0.863 23 A CB -0.624 18.001 19.000 -0.624 0.000 1.029 23 A HN 0.071 8.226 8.150 0.179 0.103 0.542 24 D N 5.185 125.466 120.400 -0.199 0.000 2.364 24 D HA -0.098 4.497 4.640 -0.075 0.000 0.236 24 D C 0.490 176.721 176.300 -0.115 0.000 1.221 24 D CA -0.468 53.465 54.000 -0.111 0.000 0.891 24 D CB 0.771 41.523 40.800 -0.079 0.000 1.190 24 D HN -0.442 7.694 8.370 -0.218 0.103 0.449 25 P HA -0.002 4.377 4.420 -0.068 0.000 0.245 25 P C -1.491 175.774 177.300 -0.057 0.000 1.212 25 P CA 1.445 64.508 63.100 -0.061 0.000 0.774 25 P CB -0.084 31.593 31.700 -0.040 0.000 0.999 26 V N -6.146 113.730 119.914 -0.063 0.000 3.837 26 V HA 0.269 4.361 4.120 -0.046 0.000 0.182 26 V C -0.288 175.770 176.094 -0.060 0.000 1.356 26 V CA -0.042 62.228 62.300 -0.049 0.000 1.260 26 V CB 1.016 32.821 31.823 -0.030 0.000 1.287 26 V HN -0.351 7.704 8.190 -0.074 0.091 0.572 27 T N 0.704 115.221 114.554 -0.061 0.000 3.465 27 T HA 0.166 4.487 4.350 -0.048 0.000 0.323 27 T C 1.000 175.627 174.700 -0.122 0.000 1.774 27 T CA -1.387 60.679 62.100 -0.058 0.000 1.348 27 T CB -0.321 68.537 68.868 -0.017 0.000 1.147 27 T HN -0.317 7.890 8.240 -0.054 0.000 0.778 28 G N 3.009 111.671 108.800 -0.229 0.000 2.907 28 G HA2 -0.395 3.342 3.960 -0.516 0.000 0.235 28 G HA3 -0.395 3.142 3.960 -0.706 0.000 0.235 28 G C 0.156 174.754 174.900 -0.503 0.000 1.198 28 G CA 2.271 47.052 45.100 -0.532 0.000 0.766 28 G HN -0.329 7.806 8.290 -0.194 0.039 0.763 29 F N 0.358 120.308 119.950 -0.000 0.000 2.680 29 F HA 0.107 4.628 4.527 -0.011 0.000 0.290 29 F C 0.371 176.169 175.800 -0.004 0.000 1.114 29 F CA -0.411 57.585 58.000 -0.007 0.000 1.333 29 F CB 0.843 39.838 39.000 -0.010 0.000 1.091 29 F HN -0.185 7.954 8.300 -0.269 0.000 0.606 30 G N 0.992 109.883 108.800 0.152 0.000 2.334 30 G HA2 -0.444 3.589 3.960 0.122 0.000 0.279 30 G HA3 -0.444 3.567 3.960 0.085 0.000 0.279 30 G C -1.256 173.713 174.900 0.115 0.000 0.918 30 G CA 0.463 45.634 45.100 0.117 0.000 1.314 30 G HN -0.042 8.312 8.290 0.108 0.000 0.463 31 I N -0.670 119.984 120.570 0.139 0.000 2.608 31 I HA 0.318 4.630 4.170 0.060 -0.105 0.295 31 I C -1.205 174.986 176.117 0.124 0.000 1.049 31 I CA -1.374 59.984 61.300 0.096 0.000 1.063 31 I CB 3.353 41.389 38.000 0.059 0.000 1.248 31 I HN -0.474 7.836 8.210 0.167 0.000 0.424 32 Q N 4.022 123.906 119.800 0.141 0.000 2.365 32 Q HA 0.384 4.831 4.340 0.177 0.000 0.269 32 Q C -1.860 174.234 176.000 0.156 0.000 1.061 32 Q CA -2.097 53.818 55.803 0.187 0.000 0.816 32 Q CB 3.828 32.731 28.738 0.275 0.000 1.325 32 Q HN 0.487 8.824 8.270 0.113 0.000 0.446 33 L N 0.514 121.856 121.223 0.199 0.000 2.319 33 L HA 0.723 5.405 4.340 0.135 -0.261 0.267 33 L C -0.424 176.662 176.870 0.361 0.000 1.011 33 L CA -1.761 53.199 54.840 0.200 0.000 0.818 33 L CB 3.056 45.140 42.059 0.042 0.000 1.316 33 L HN 0.234 8.622 8.230 0.264 0.000 0.432 34 Q N -0.811 119.142 119.800 0.255 0.000 2.316 34 Q HA 0.356 4.808 4.340 0.187 0.000 0.264 34 Q C -1.069 175.059 176.000 0.214 0.000 0.987 34 Q CA -1.049 54.874 55.803 0.199 0.000 0.852 34 Q CB 2.445 31.250 28.738 0.113 0.000 1.287 34 Q HN 0.051 8.431 8.270 0.183 0.000 0.448 35 G N 2.116 110.996 108.800 0.133 0.000 2.725 35 G HA2 0.079 4.102 3.960 0.104 0.000 0.098 35 G HA3 0.079 4.195 3.960 0.260 0.000 0.098 35 G C -1.920 172.963 174.900 -0.029 0.000 1.188 35 G CA 0.336 45.507 45.100 0.118 0.000 1.237 35 G HN -0.100 8.198 8.290 0.013 0.000 0.596 36 S N -2.147 113.526 115.700 -0.046 0.000 2.752 36 S HA 0.263 4.644 4.470 -0.148 0.000 0.284 36 S C -0.788 173.756 174.600 -0.094 0.000 1.189 36 S CA -0.821 57.329 58.200 -0.083 0.000 0.835 36 S CB 2.271 65.479 63.200 0.014 0.000 1.192 36 S HN -0.290 8.056 8.310 0.060 0.000 0.506 37 V N 0.390 120.288 119.914 -0.027 0.000 2.788 37 V HA 0.048 4.146 4.120 -0.038 0.000 0.241 37 V C -0.644 175.450 176.094 -0.000 0.000 1.083 37 V CA 0.715 63.010 62.300 -0.008 0.000 1.103 37 V CB 0.820 32.655 31.823 0.020 0.000 0.800 37 V HN 0.141 8.343 8.190 0.021 0.000 0.476 38 F N -0.018 119.928 119.950 -0.007 0.000 2.432 38 F HA 0.138 4.673 4.527 0.014 0.000 0.329 38 F C -0.823 174.983 175.800 0.012 0.000 1.076 38 F CA -0.268 57.735 58.000 0.006 0.000 1.018 38 F CB 1.216 40.214 39.000 -0.002 0.000 1.201 38 F HN -0.525 7.941 8.300 0.276 0.000 0.489 39 A N 4.419 127.364 122.820 0.207 0.000 2.573 39 A HA 0.247 4.652 4.320 0.142 0.000 0.310 39 A C -1.332 176.325 177.584 0.122 0.000 1.142 39 A CA 0.143 52.261 52.037 0.135 0.000 0.620 39 A CB 1.311 20.357 19.000 0.078 0.000 1.382 39 A HN 0.121 8.380 8.150 0.181 0.000 0.545 40 T N 0.888 115.489 114.554 0.079 0.000 3.056 40 T HA -0.067 4.329 4.350 0.078 0.000 0.241 40 T C 0.346 175.071 174.700 0.041 0.000 1.006 40 T CA 1.829 63.967 62.100 0.063 0.000 1.115 40 T CB 0.479 69.379 68.868 0.052 0.000 0.939 40 T HN 0.277 8.556 8.240 0.066 0.000 0.462 41 E N -2.315 117.905 120.200 0.034 0.000 3.151 41 E HA 0.061 4.421 4.350 0.017 0.000 0.246 41 E C -0.688 175.925 176.600 0.021 0.000 1.150 41 E CA 0.169 56.582 56.400 0.022 0.000 1.806 41 E CB 0.755 30.467 29.700 0.019 0.000 2.295 41 E HN -0.133 8.250 8.360 0.039 0.000 1.000 42 T N -2.519 112.051 114.554 0.027 0.000 2.847 42 T HA 0.198 4.563 4.350 0.024 0.000 0.237 42 T C -0.180 174.546 174.700 0.043 0.000 1.049 42 T CA -0.671 61.447 62.100 0.029 0.000 1.107 42 T CB 1.708 70.591 68.868 0.025 0.000 2.638 42 T HN -0.482 7.776 8.240 0.030 0.000 0.487 43 L N -0.594 120.658 121.223 0.047 0.000 3.259 43 L HA 0.442 4.823 4.340 0.068 0.000 0.292 43 L C -0.774 176.127 176.870 0.052 0.000 1.219 43 L CA -0.886 53.991 54.840 0.062 0.000 1.035 43 L CB 0.676 42.785 42.059 0.083 0.000 1.424 43 L HN 0.022 8.276 8.230 0.040 0.000 0.603 44 S N -1.695 114.030 115.700 0.041 0.000 3.402 44 S HA -0.281 4.206 4.470 0.029 0.000 0.329 44 S C -1.192 173.428 174.600 0.033 0.000 1.194 44 S CA 1.655 59.876 58.200 0.034 0.000 0.951 44 S CB -1.406 61.814 63.200 0.034 0.000 0.975 44 S HN -0.428 7.904 8.310 0.038 0.000 0.574 45 S N -2.429 113.293 115.700 0.037 0.000 2.680 45 S HA 0.122 4.610 4.470 0.030 0.000 0.284 45 S C -2.892 171.732 174.600 0.041 0.000 1.055 45 S CA -1.591 56.631 58.200 0.037 0.000 0.849 45 S CB 0.900 64.124 63.200 0.040 0.000 1.068 45 S HN -0.714 7.583 8.310 0.039 0.037 0.453 46 P HA 0.295 4.732 4.420 0.029 0.000 0.275 46 P C -2.223 175.103 177.300 0.043 0.000 1.228 46 P CA -1.590 61.529 63.100 0.032 0.000 0.786 46 P CB -0.336 31.378 31.700 0.024 0.000 0.927 47 P HA 0.087 4.555 4.420 0.079 0.000 0.279 47 P C -1.277 176.047 177.300 0.040 0.000 1.318 47 P CA -0.500 62.628 63.100 0.048 0.000 0.819 47 P CB 0.317 32.025 31.700 0.012 0.000 0.927 48 L N 3.247 124.505 121.223 0.058 0.000 2.343 48 L HA 0.334 4.818 4.340 0.036 -0.123 0.275 48 L C 0.394 177.300 176.870 0.060 0.000 1.056 48 L CA -1.808 53.062 54.840 0.050 0.000 0.804 48 L CB 2.104 44.193 42.059 0.049 0.000 1.203 48 L HN -0.569 7.707 8.230 0.076 0.000 0.440 49 I N 1.647 122.243 120.570 0.043 0.000 2.705 49 I HA -0.192 4.179 4.170 0.052 -0.170 0.291 49 I C 1.059 177.221 176.117 0.075 0.000 1.146 49 I CA 0.788 62.116 61.300 0.046 0.000 1.383 49 I CB -1.134 36.875 38.000 0.014 0.000 1.454 49 I HN 0.310 8.616 8.210 0.031 -0.078 0.581 50 S N 10.022 125.792 115.700 0.117 0.000 2.343 50 S HA -0.230 4.311 4.470 0.118 0.000 0.219 50 S C -0.946 173.775 174.600 0.202 0.000 1.033 50 S CA 2.790 61.078 58.200 0.148 0.000 1.014 50 S CB 0.529 63.832 63.200 0.172 0.000 0.915 50 S HN 0.429 8.783 8.310 0.129 0.033 0.435 51 Y N -3.573 116.757 120.300 0.050 0.000 2.571 51 Y HA 0.123 4.692 4.550 0.033 0.000 0.341 51 Y C -2.645 173.279 175.900 0.040 0.000 1.076 51 Y CA -0.394 57.730 58.100 0.040 0.000 1.029 51 Y CB 3.040 41.525 38.460 0.041 0.000 1.308 51 Y HN -0.918 7.404 8.280 0.241 0.102 0.461 52 I N 3.517 123.568 120.570 -0.865 0.000 2.439 52 I HA 0.303 4.426 4.170 -0.288 -0.126 0.283 52 I C -1.092 174.509 176.117 -0.860 0.000 1.023 52 I CA -1.490 59.457 61.300 -0.587 0.000 1.100 52 I CB 1.944 39.763 38.000 -0.301 0.000 1.238 52 I HN 0.184 7.631 8.210 -1.272 0.000 0.445 53 E N 7.387 127.357 120.200 -0.383 0.000 2.492 53 E HA -0.252 4.175 4.350 0.129 0.000 0.266 53 E C -0.274 176.265 176.600 -0.101 0.000 1.047 53 E CA 1.281 57.641 56.400 -0.066 0.000 0.968 53 E CB 0.790 30.556 29.700 0.110 0.000 0.960 53 E HN -0.068 8.210 8.360 -0.136 0.000 0.452 54 A N 1.663 124.484 122.820 0.001 0.000 2.279 54 A HA -0.039 4.252 4.320 -0.047 0.000 0.303 54 A C -0.516 177.071 177.584 0.006 0.000 1.108 54 A CA -0.111 51.922 52.037 -0.007 0.000 0.830 54 A CB 0.329 19.346 19.000 0.029 0.000 1.106 54 A HN 0.155 8.363 8.150 0.097 0.000 0.493 55 D N -1.973 118.425 120.400 -0.003 0.000 3.059 55 D HA -0.221 4.416 4.640 -0.004 0.000 0.220 55 D C -1.038 175.261 176.300 -0.003 0.000 1.169 55 D CA 1.737 55.737 54.000 -0.001 0.000 0.902 55 D CB -0.367 40.437 40.800 0.006 0.000 1.116 55 D HN 0.304 8.667 8.370 -0.010 0.000 0.417 56 S N -4.477 111.219 115.700 -0.006 0.000 2.745 56 S HA 0.504 4.972 4.470 -0.003 0.000 0.292 56 S C -1.064 173.538 174.600 0.003 0.000 1.133 56 S CA -1.764 56.436 58.200 -0.001 0.000 0.998 56 S CB 1.879 65.083 63.200 0.006 0.000 1.087 56 S HN -0.730 7.516 8.310 -0.015 0.055 0.551 57 P HA 0.069 4.501 4.420 0.019 0.000 0.224 57 P C 0.246 177.567 177.300 0.035 0.000 1.157 57 P CA 1.912 65.033 63.100 0.035 0.000 0.799 57 P CB -0.052 31.687 31.700 0.066 0.000 0.809 58 A N -2.254 120.592 122.820 0.044 0.000 2.015 58 A HA -0.254 4.079 4.320 0.022 0.000 0.219 58 A C 1.045 178.614 177.584 -0.024 0.000 1.163 58 A CA 2.835 54.883 52.037 0.018 0.000 0.646 58 A CB -0.553 18.464 19.000 0.029 0.000 0.806 58 A HN -0.378 7.789 8.150 0.057 0.018 0.448 59 E N -2.991 117.189 120.200 -0.033 0.000 2.162 59 E HA -0.088 4.224 4.350 -0.064 0.000 0.193 59 E C 1.837 178.416 176.600 -0.035 0.000 0.953 59 E CA 0.896 57.264 56.400 -0.052 0.000 0.849 59 E CB 0.264 29.921 29.700 -0.071 0.000 0.810 59 E HN -0.767 7.444 8.360 -0.021 0.136 0.470 60 R N -1.326 119.161 120.500 -0.022 0.000 2.134 60 R HA -0.328 4.002 4.340 -0.018 0.000 0.248 60 R C 2.617 178.905 176.300 -0.020 0.000 1.143 60 R CA 2.962 59.052 56.100 -0.016 0.000 0.957 60 R CB -0.048 30.248 30.300 -0.007 0.000 0.867 60 R HN 0.221 8.363 8.270 -0.015 0.118 0.441 61 C N -3.627 115.661 119.300 -0.020 0.000 2.429 61 C HA -0.220 4.225 4.460 -0.024 0.000 0.277 61 C C 0.930 175.897 174.990 -0.038 0.000 1.262 61 C CA 2.730 61.732 59.018 -0.027 0.000 1.733 61 C CB 0.375 28.098 27.740 -0.027 0.000 2.010 61 C HN -0.517 7.709 8.230 -0.015 -0.005 0.483 62 G N -1.033 107.743 108.800 -0.041 0.000 2.189 62 G HA2 -0.306 3.643 3.960 -0.050 0.000 0.267 62 G HA3 -0.306 3.629 3.960 -0.043 0.000 0.267 62 G C 0.327 175.193 174.900 -0.056 0.000 0.975 62 G CA 1.256 46.328 45.100 -0.047 0.000 0.644 62 G HN -0.448 7.716 8.290 -0.039 0.102 0.537 63 V N -5.018 114.859 119.914 -0.062 0.000 3.406 63 V HA -0.012 4.053 4.120 -0.092 0.000 0.263 63 V C -0.523 175.526 176.094 -0.076 0.000 1.172 63 V CA 0.626 62.877 62.300 -0.083 0.000 1.140 63 V CB -0.071 31.695 31.823 -0.094 0.000 0.784 63 V HN -0.394 7.689 8.190 -0.055 0.074 0.467 64 L N 1.368 122.555 121.223 -0.060 0.000 2.270 64 L HA 0.126 4.532 4.340 -0.049 -0.096 0.286 64 L C -1.195 175.644 176.870 -0.051 0.000 1.059 64 L CA -1.024 53.784 54.840 -0.052 0.000 0.839 64 L CB -1.232 40.798 42.059 -0.048 0.000 1.221 64 L HN -0.542 7.611 8.230 -0.057 0.042 0.431 65 Q N 2.724 122.500 119.800 -0.041 0.000 2.260 65 Q HA 0.025 4.341 4.340 -0.041 0.000 0.238 65 Q C -0.635 175.351 176.000 -0.023 0.000 0.948 65 Q CA -0.930 54.853 55.803 -0.032 0.000 0.895 65 Q CB 2.619 31.343 28.738 -0.022 0.000 1.218 65 Q HN -0.133 8.297 8.270 -0.037 -0.182 0.470 66 I N 1.238 121.797 120.570 -0.017 0.000 2.494 66 I HA -0.413 3.844 4.170 -0.004 -0.089 0.289 66 I C 0.860 176.988 176.117 0.019 0.000 1.106 66 I CA 0.918 62.218 61.300 0.001 0.000 1.369 66 I CB -1.811 36.195 38.000 0.011 0.000 1.410 66 I HN 0.125 8.323 8.210 -0.019 0.000 0.523 67 G N 7.948 116.765 108.800 0.028 0.000 2.207 67 G HA2 -0.366 3.646 3.960 0.043 0.000 0.216 67 G HA3 -0.366 3.614 3.960 0.033 0.000 0.216 67 G C -0.584 174.332 174.900 0.027 0.000 1.053 67 G CA -0.375 44.745 45.100 0.033 0.000 0.764 67 G HN 0.583 8.785 8.290 0.029 0.105 0.495 68 D N 0.007 120.419 120.400 0.021 0.000 2.312 68 D HA -0.065 4.589 4.640 0.022 0.000 0.244 68 D C -0.556 175.760 176.300 0.028 0.000 1.328 68 D CA 0.309 54.321 54.000 0.021 0.000 0.965 68 D CB 0.801 41.608 40.800 0.011 0.000 1.140 68 D HN -0.706 7.674 8.370 0.017 0.000 0.523 69 R N -2.754 117.766 120.500 0.033 0.000 2.494 69 R HA 0.245 4.601 4.340 0.028 0.000 0.284 69 R C -0.868 175.450 176.300 0.030 0.000 1.525 69 R CA -2.013 54.107 56.100 0.032 0.000 1.460 69 R CB -0.759 29.562 30.300 0.036 0.000 1.134 69 R HN 0.276 8.571 8.270 0.041 0.000 0.592 70 V N 5.565 125.489 119.914 0.017 0.000 2.446 70 V HA -0.041 4.293 4.120 0.013 -0.207 0.276 70 V C -0.165 175.932 176.094 0.005 0.000 1.030 70 V CA 0.473 62.777 62.300 0.007 0.000 1.033 70 V CB 1.169 32.985 31.823 -0.011 0.000 0.993 70 V HN -0.338 7.862 8.190 0.015 0.000 0.477 71 M N 8.092 127.696 119.600 0.007 0.000 2.541 71 M HA 0.102 4.583 4.480 0.003 0.000 0.252 71 M C -0.653 175.643 176.300 -0.006 0.000 1.125 71 M CA -0.942 54.359 55.300 0.002 0.000 1.091 71 M CB -0.791 31.811 32.600 0.004 0.000 1.420 71 M HN 1.065 9.245 8.290 0.014 0.119 0.486 72 A N -3.187 119.626 122.820 -0.012 0.000 2.549 72 A HA 0.445 4.941 4.320 -0.024 -0.191 0.291 72 A C -2.681 174.882 177.584 -0.036 0.000 1.034 72 A CA 0.002 52.025 52.037 -0.022 0.000 0.655 72 A CB 2.911 21.900 19.000 -0.017 0.000 1.299 72 A HN -0.702 7.401 8.150 -0.011 0.040 0.427 73 I N -0.281 120.261 120.570 -0.047 0.000 2.495 73 I HA 0.437 4.691 4.170 -0.073 -0.128 0.277 73 I C 0.130 176.207 176.117 -0.067 0.000 1.045 73 I CA -0.822 60.437 61.300 -0.069 0.000 1.135 73 I CB 1.817 39.765 38.000 -0.087 0.000 1.241 73 I HN 0.250 8.326 8.210 -0.043 0.108 0.469 74 N N 8.105 126.766 118.700 -0.064 0.000 2.776 74 N HA -0.330 4.378 4.740 -0.054 0.000 0.250 74 N C -0.379 175.108 175.510 -0.038 0.000 1.112 74 N CA 1.556 54.573 53.050 -0.055 0.000 0.733 74 N CB -0.936 37.512 38.487 -0.064 0.000 1.097 74 N HN 1.127 9.388 8.380 -0.064 0.081 0.558 75 G N -5.282 103.499 108.800 -0.032 0.000 2.254 75 G HA2 -0.414 3.535 3.960 -0.018 0.000 0.225 75 G HA3 -0.414 3.534 3.960 -0.021 0.000 0.225 75 G C -0.014 174.872 174.900 -0.023 0.000 1.003 75 G CA -0.204 44.883 45.100 -0.023 0.000 0.622 75 G HN 0.122 8.370 8.290 -0.033 0.022 0.507 76 I N 4.079 124.631 120.570 -0.030 0.000 2.668 76 I HA 0.045 4.201 4.170 -0.024 0.000 0.285 76 I C -1.401 174.701 176.117 -0.025 0.000 1.168 76 I CA -3.012 58.271 61.300 -0.029 0.000 1.424 76 I CB -0.350 37.627 38.000 -0.038 0.000 1.377 76 I HN -0.488 7.520 8.210 -0.037 0.180 0.560 77 P HA 0.194 4.606 4.420 -0.014 0.000 0.273 77 P C -0.471 176.821 177.300 -0.015 0.000 1.428 77 P CA -1.099 61.992 63.100 -0.015 0.000 0.995 77 P CB -0.702 30.992 31.700 -0.011 0.000 1.286 78 T N 2.488 117.032 114.554 -0.017 0.000 3.333 78 T HA -0.243 4.094 4.350 -0.020 0.000 0.240 78 T C -0.291 174.406 174.700 -0.004 0.000 0.961 78 T CA 1.256 63.347 62.100 -0.015 0.000 1.215 78 T CB -0.959 67.898 68.868 -0.018 0.000 1.031 78 T HN 0.016 8.245 8.240 -0.018 0.000 0.709 79 E N 2.860 123.058 120.200 -0.003 0.000 3.686 79 E HA 0.114 4.470 4.350 0.009 0.000 0.219 79 E C -2.410 174.193 176.600 0.005 0.000 1.076 79 E CA 0.477 56.880 56.400 0.004 0.000 1.439 79 E CB 1.388 31.090 29.700 0.003 0.000 1.193 79 E HN 0.070 8.419 8.360 -0.007 0.007 0.382 80 D N -2.265 118.138 120.400 0.005 0.000 2.940 80 D HA 0.064 4.711 4.640 0.010 0.000 0.304 80 D C -1.188 175.114 176.300 0.003 0.000 1.255 80 D CA -0.008 53.995 54.000 0.005 0.000 0.734 80 D CB 1.805 42.605 40.800 0.000 0.000 1.261 80 D HN -0.643 7.730 8.370 0.004 0.000 0.436 81 S N -2.858 112.843 115.700 0.002 0.000 3.683 81 S HA -0.273 4.193 4.470 -0.006 0.000 0.636 81 S C -1.680 172.925 174.600 0.010 0.000 2.235 81 S CA 1.116 59.315 58.200 -0.002 0.000 2.445 81 S CB -0.156 63.037 63.200 -0.012 0.000 0.330 81 S HN 0.007 8.318 8.310 0.002 0.000 1.763 82 T N -2.735 111.826 114.554 0.011 0.000 2.918 82 T HA 0.323 4.709 4.350 0.059 0.000 0.286 82 T C 0.743 175.497 174.700 0.090 0.000 1.026 82 T CA -1.656 60.473 62.100 0.048 0.000 1.031 82 T CB 1.969 70.848 68.868 0.019 0.000 1.046 82 T HN -0.320 7.919 8.240 -0.001 0.000 0.479 83 F N 3.297 123.238 119.950 -0.015 0.000 2.176 83 F HA -0.485 4.041 4.527 -0.000 0.000 0.301 83 F C 0.574 176.371 175.800 -0.004 0.000 1.071 83 F CA 3.654 61.652 58.000 -0.004 0.000 1.289 83 F CB 0.056 39.059 39.000 0.004 0.000 1.028 83 F HN 0.891 9.357 8.300 0.278 0.000 0.494 84 E N -1.282 119.013 120.200 0.159 0.000 2.077 84 E HA -0.455 3.901 4.350 0.010 0.000 0.193 84 E C 1.985 178.526 176.600 -0.098 0.000 0.989 84 E CA 2.985 59.407 56.400 0.036 0.000 0.800 84 E CB -0.561 29.203 29.700 0.106 0.000 0.746 84 E HN -0.408 8.082 8.360 0.260 0.026 0.452 85 E N -0.287 119.874 120.200 -0.065 0.000 2.035 85 E HA -0.431 3.889 4.350 -0.050 0.000 0.204 85 E C 2.061 178.592 176.600 -0.116 0.000 1.025 85 E CA 3.148 59.506 56.400 -0.070 0.000 0.835 85 E CB -0.259 29.413 29.700 -0.047 0.000 0.764 85 E HN 0.050 8.296 8.360 -0.023 0.100 0.457 86 A N -2.289 120.431 122.820 -0.166 0.000 1.892 86 A HA -0.429 3.809 4.320 -0.136 0.000 0.218 86 A C 1.575 179.020 177.584 -0.232 0.000 1.188 86 A CA 3.542 55.463 52.037 -0.193 0.000 0.631 86 A CB -1.003 17.867 19.000 -0.216 0.000 0.822 86 A HN -0.437 7.616 8.150 -0.162 0.000 0.447 87 N N -2.114 116.370 118.700 -0.361 0.000 2.104 87 N HA -0.420 4.148 4.740 -0.288 0.000 0.190 87 N C 2.118 177.553 175.510 -0.125 0.000 1.024 87 N CA 3.435 56.305 53.050 -0.300 0.000 0.853 87 N CB -0.035 38.228 38.487 -0.373 0.000 1.008 87 N HN -0.390 7.627 8.380 -0.504 0.061 0.424 88 Q N -0.033 119.707 119.800 -0.100 0.000 2.084 88 Q HA -0.237 4.093 4.340 -0.018 0.000 0.202 88 Q C 2.387 178.366 176.000 -0.035 0.000 0.978 88 Q CA 2.592 58.369 55.803 -0.042 0.000 0.844 88 Q CB -0.364 28.354 28.738 -0.033 0.000 0.898 88 Q HN 0.479 8.462 8.270 -0.124 0.212 0.426 89 L N -0.811 120.373 121.223 -0.065 0.000 1.978 89 L HA -0.499 3.812 4.340 -0.049 0.000 0.218 89 L C 2.220 179.051 176.870 -0.065 0.000 1.075 89 L CA 3.407 58.207 54.840 -0.068 0.000 0.767 89 L CB -0.797 41.206 42.059 -0.093 0.000 0.890 89 L HN 0.115 8.205 8.230 -0.088 0.086 0.434 90 L N -2.443 118.729 121.223 -0.085 0.000 1.951 90 L HA -0.475 3.691 4.340 -0.290 0.000 0.222 90 L C 2.656 179.620 176.870 0.156 0.000 1.078 90 L CA 2.945 57.738 54.840 -0.078 0.000 0.778 90 L CB -0.762 41.281 42.059 -0.028 0.000 0.893 90 L HN -0.630 7.540 8.230 -0.100 0.000 0.436 91 R N -2.307 118.283 120.500 0.151 0.000 2.162 91 R HA -0.459 4.004 4.340 0.204 0.000 0.245 91 R C 3.143 179.535 176.300 0.152 0.000 1.129 91 R CA 3.007 59.201 56.100 0.157 0.000 0.940 91 R CB -0.697 29.648 30.300 0.074 0.000 0.875 91 R HN -0.703 7.618 8.270 0.085 0.000 0.437 92 D N -0.938 119.512 120.400 0.084 0.000 2.106 92 D HA -0.233 4.441 4.640 0.056 0.000 0.191 92 D C 2.424 178.784 176.300 0.100 0.000 0.997 92 D CA 2.941 56.980 54.000 0.064 0.000 0.834 92 D CB -0.496 40.319 40.800 0.024 0.000 0.956 92 D HN 0.199 8.599 8.370 0.051 0.000 0.448 93 S N -0.094 115.665 115.700 0.099 0.000 2.413 93 S HA -0.408 4.091 4.470 0.048 0.000 0.237 93 S C 2.180 176.976 174.600 0.327 0.000 1.044 93 S CA 3.927 62.191 58.200 0.107 0.000 1.024 93 S CB -0.737 62.373 63.200 -0.150 0.000 0.829 93 S HN 0.431 8.586 8.310 0.049 0.185 0.475 94 S N 2.294 118.256 115.700 0.437 0.000 2.402 94 S HA -0.391 4.233 4.470 0.257 0.000 0.233 94 S C 2.011 176.680 174.600 0.114 0.000 1.030 94 S CA 3.296 61.636 58.200 0.233 0.000 1.003 94 S CB -0.196 63.034 63.200 0.049 0.000 0.813 94 S HN -0.215 8.198 8.310 0.433 0.157 0.477 95 I N 0.837 121.467 120.570 0.100 0.000 2.052 95 I HA -0.459 3.733 4.170 0.037 0.000 0.235 95 I C 1.664 177.815 176.117 0.057 0.000 1.046 95 I CA 4.081 65.415 61.300 0.057 0.000 1.308 95 I CB -0.123 37.904 38.000 0.044 0.000 1.031 95 I HN 0.658 8.784 8.210 0.113 0.152 0.395 96 T N -2.017 112.579 114.554 0.070 0.000 3.098 96 T HA -0.229 4.146 4.350 0.041 0.000 0.266 96 T C 0.115 174.864 174.700 0.081 0.000 1.145 96 T CA 1.092 63.228 62.100 0.059 0.000 1.092 96 T CB -0.119 68.777 68.868 0.047 0.000 0.908 96 T HN -0.330 7.955 8.240 0.076 0.000 0.526 97 S N -2.318 113.456 115.700 0.122 0.000 3.561 97 S HA -0.517 4.108 4.470 0.128 -0.078 0.318 97 S C -2.299 172.428 174.600 0.210 0.000 1.181 97 S CA 1.470 59.749 58.200 0.133 0.000 0.916 97 S CB -0.676 62.554 63.200 0.050 0.000 0.966 97 S HN -0.203 8.047 8.310 0.140 0.143 0.550 98 K N -1.623 118.918 120.400 0.235 0.000 2.561 98 K HA 0.736 5.460 4.320 0.219 -0.272 0.254 98 K C -2.807 173.796 176.600 0.005 0.000 0.942 98 K CA -0.424 55.952 56.287 0.149 0.000 0.818 98 K CB 4.195 36.737 32.500 0.071 0.000 1.306 98 K HN -0.817 7.544 8.250 0.220 0.021 0.435 99 V N 2.936 122.748 119.914 -0.170 0.000 2.735 99 V HA 0.342 4.310 4.120 -0.253 0.000 0.310 99 V C -2.225 173.739 176.094 -0.217 0.000 1.061 99 V CA -2.992 59.094 62.300 -0.357 0.000 0.913 99 V CB 4.236 35.505 31.823 -0.923 0.000 1.005 99 V HN -0.053 8.072 8.190 -0.110 0.000 0.428 100 T N 9.866 124.322 114.554 -0.163 0.000 2.770 100 T HA 0.481 5.008 4.350 -0.091 -0.232 0.283 100 T C -1.290 173.347 174.700 -0.104 0.000 0.988 100 T CA -1.015 61.023 62.100 -0.104 0.000 0.957 100 T CB 1.232 70.061 68.868 -0.065 0.000 0.930 100 T HN 0.132 8.275 8.240 -0.162 0.000 0.443 101 L N 6.890 128.063 121.223 -0.084 0.000 2.319 101 L HA 0.395 4.690 4.340 -0.074 0.000 0.281 101 L C -1.475 175.378 176.870 -0.028 0.000 1.005 101 L CA -1.228 53.571 54.840 -0.068 0.000 0.828 101 L CB 2.117 44.129 42.059 -0.079 0.000 1.227 101 L HN 0.034 8.220 8.230 -0.074 0.000 0.415 102 E N 5.761 125.951 120.200 -0.017 0.000 2.052 102 E HA 0.186 4.678 4.350 0.023 -0.128 0.283 102 E C -1.079 175.539 176.600 0.031 0.000 1.071 102 E CA -0.297 56.110 56.400 0.011 0.000 0.851 102 E CB 0.698 30.401 29.700 0.004 0.000 1.066 102 E HN 0.827 9.058 8.360 -0.028 0.113 0.396 103 I N 5.585 126.196 120.570 0.069 0.000 2.793 103 I HA 0.418 4.792 4.170 0.069 -0.162 0.313 103 I C -1.102 175.124 176.117 0.182 0.000 0.998 103 I CA -2.218 59.146 61.300 0.106 0.000 1.140 103 I CB 2.673 40.727 38.000 0.091 0.000 1.327 103 I HN 0.175 8.434 8.210 0.082 0.000 0.491 104 E N 2.169 122.480 120.200 0.185 0.000 2.260 104 E HA 0.677 5.292 4.350 0.077 -0.219 0.266 104 E C -1.605 175.117 176.600 0.204 0.000 0.887 104 E CA -1.693 54.781 56.400 0.124 0.000 0.777 104 E CB 3.185 32.892 29.700 0.011 0.000 1.205 104 E HN -0.204 8.245 8.360 0.150 0.000 0.414 105 F N 2.181 122.119 119.950 -0.020 0.000 2.691 105 F HA 0.538 5.048 4.527 -0.029 0.000 0.334 105 F C -2.231 173.537 175.800 -0.054 0.000 1.107 105 F CA -2.797 55.184 58.000 -0.032 0.000 0.991 105 F CB 1.733 40.715 39.000 -0.029 0.000 1.400 105 F HN 0.052 7.996 8.300 -0.592 0.000 0.503 106 D N -1.050 119.381 120.400 0.052 0.000 2.277 106 D HA 0.394 5.022 4.640 -0.221 -0.121 0.250 106 D C -0.319 175.930 176.300 -0.084 0.000 1.032 106 D CA -0.166 53.772 54.000 -0.103 0.000 0.947 106 D CB 2.351 43.117 40.800 -0.058 0.000 1.159 106 D HN -0.098 8.376 8.370 0.174 0.000 0.460 107 V N 0.059 119.793 119.914 -0.301 0.000 2.604 107 V HA 0.148 4.244 4.120 -0.039 0.000 0.305 107 V C -1.284 174.683 176.094 -0.211 0.000 1.043 107 V CA -1.536 60.608 62.300 -0.260 0.000 0.888 107 V CB 2.715 34.278 31.823 -0.433 0.000 0.995 107 V HN -0.356 7.554 8.190 -0.467 0.000 0.429 108 A N 6.263 129.051 122.820 -0.053 0.000 2.498 108 A HA -0.038 4.265 4.320 -0.028 0.000 0.239 108 A C -0.716 176.881 177.584 0.021 0.000 1.068 108 A CA 0.257 52.285 52.037 -0.014 0.000 0.766 108 A CB 0.187 19.196 19.000 0.014 0.000 1.003 108 A HN 0.132 8.280 8.150 -0.004 0.000 0.497 109 E N 3.269 123.484 120.200 0.025 0.000 2.299 109 E HA 0.155 4.568 4.350 0.105 0.000 0.260 109 E C -0.949 175.677 176.600 0.043 0.000 0.944 109 E CA -1.927 54.511 56.400 0.064 0.000 0.815 109 E CB 1.860 31.603 29.700 0.071 0.000 1.252 109 E HN 0.271 8.636 8.360 0.008 0.000 0.418 110 S N 1.278 117.004 115.700 0.044 0.000 2.611 110 S HA -0.026 4.461 4.470 0.027 0.000 0.317 110 S C -0.398 174.215 174.600 0.022 0.000 1.208 110 S CA 1.408 59.626 58.200 0.029 0.000 1.217 110 S CB -0.373 62.842 63.200 0.025 0.000 1.085 110 S HN 0.340 8.682 8.310 0.054 0.000 0.529 111 V N 5.348 125.273 119.914 0.018 0.000 3.036 111 V HA 0.246 4.374 4.120 0.012 0.000 0.288 111 V C -1.918 174.183 176.094 0.011 0.000 1.407 111 V CA -0.707 61.601 62.300 0.013 0.000 0.983 111 V CB 1.536 33.366 31.823 0.012 0.000 1.128 111 V HN -0.011 8.190 8.190 0.018 0.000 0.439 112 I N 7.137 127.713 120.570 0.009 0.000 2.472 112 I HA 0.297 4.472 4.170 0.008 0.000 0.290 112 I C -1.249 174.871 176.117 0.006 0.000 1.016 112 I CA -1.761 59.544 61.300 0.007 0.000 1.348 112 I CB 0.011 38.014 38.000 0.007 0.000 1.417 112 I HN 0.060 8.275 8.210 0.008 0.000 0.521 113 P HA 0.076 4.499 4.420 0.005 0.000 0.286 113 P C -1.558 175.745 177.300 0.004 0.000 1.293 113 P CA -0.763 62.340 63.100 0.005 0.000 0.770 113 P CB 0.702 32.405 31.700 0.005 0.000 1.206 114 S N -1.591 114.111 115.700 0.004 0.000 2.554 114 S HA 0.125 4.597 4.470 0.003 0.000 0.278 114 S C 0.049 174.651 174.600 0.003 0.000 1.242 114 S CA -0.422 57.780 58.200 0.003 0.000 1.051 114 S CB 0.834 64.036 63.200 0.003 0.000 0.986 114 S HN -0.030 8.282 8.310 0.004 0.000 0.502 115 S N 4.158 119.859 115.700 0.003 0.000 2.429 115 S HA -0.033 4.439 4.470 0.003 0.000 0.292 115 S C 0.189 174.790 174.600 0.002 0.000 1.183 115 S CA 0.359 58.560 58.200 0.003 0.000 1.088 115 S CB 0.017 63.218 63.200 0.003 0.000 1.018 115 S HN 0.260 8.572 8.310 0.003 0.000 0.511 116 G N 4.418 113.220 108.800 0.002 0.000 2.635 116 G HA2 0.013 3.974 3.960 0.002 0.000 0.194 116 G HA3 0.013 3.974 3.960 0.002 0.000 0.194 116 G C -1.454 173.447 174.900 0.002 0.000 1.198 116 G CA 0.232 45.334 45.100 0.002 0.000 0.972 116 G HN 0.179 8.470 8.290 0.002 0.000 0.520 117 S N 0.747 116.448 115.700 0.002 0.000 2.605 117 S HA 0.314 4.785 4.470 0.002 0.000 0.308 117 S C -0.383 174.218 174.600 0.002 0.000 1.113 117 S CA -0.140 58.061 58.200 0.002 0.000 1.049 117 S CB 0.520 63.721 63.200 0.002 0.000 1.001 117 S HN 0.135 8.446 8.310 0.002 0.000 0.480 118 G N 3.712 112.513 108.800 0.002 0.000 2.911 118 G HA2 -0.128 3.833 3.960 0.001 0.000 0.103 118 G HA3 -0.128 3.833 3.960 0.002 0.000 0.103 118 G C -2.951 171.949 174.900 0.002 0.000 2.154 118 G CA 0.563 45.664 45.100 0.002 0.000 1.076 118 G HN 0.162 8.453 8.290 0.002 0.000 0.296 119 P HA 0.278 4.699 4.420 0.002 0.000 0.276 119 P C -1.279 176.022 177.300 0.002 0.000 1.235 119 P CA -0.189 62.913 63.100 0.002 0.000 0.772 119 P CB 0.259 31.961 31.700 0.003 0.000 0.871 120 S N 3.221 118.923 115.700 0.002 0.000 2.500 120 S HA 0.127 4.599 4.470 0.003 0.000 0.301 120 S C -0.127 174.475 174.600 0.003 0.000 1.092 120 S CA -0.652 57.549 58.200 0.002 0.000 1.030 120 S CB 1.893 65.094 63.200 0.002 0.000 1.031 120 S HN 0.045 8.357 8.310 0.002 0.000 0.483 121 S N 3.533 119.235 115.700 0.003 0.000 2.558 121 S HA -0.040 4.433 4.470 0.004 0.000 0.287 121 S C 0.645 175.247 174.600 0.003 0.000 1.321 121 S CA 0.741 58.944 58.200 0.004 0.000 1.048 121 S CB 0.503 63.705 63.200 0.004 0.000 0.844 121 S HN 0.332 8.644 8.310 0.003 0.000 0.512 122 G N 0.000 108.802 108.800 0.004 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 122 G CA 0.000 45.102 45.100 0.003 0.000 0.502 122 G HN 0.000 8.293 8.290 0.005 0.000 0.925