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 1k0s_20_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLADALKE FEVLSFEIDE QALAFDVDNI EMVIEKSDIT PVPKSRHFVE DATA SEQUENCE GVINLRGRII PVVNLAKILG ISFDEQKMKS IIVARTKDVE VGFLVDRVLG DATA SEQUENCE VLRITENQLD LTNVSDKFGK KSKGLVKTDG RLIIYLDIDK IIEEITVKEG DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 1.198 121.602 120.400 0.007 0.000 3.730 2 K HA 0.392 4.715 4.320 0.006 0.000 0.166 2 K C -0.233 176.370 176.600 0.005 0.000 1.148 2 K CA 0.024 56.315 56.287 0.006 0.000 1.638 2 K CB 0.473 32.976 32.500 0.004 0.000 2.264 2 K HN 0.097 8.351 8.250 0.007 0.000 0.518 3 T N -6.082 108.474 114.554 0.004 0.000 3.739 3 T HA -0.043 4.309 4.350 0.003 0.000 0.306 3 T C 0.759 175.460 174.700 0.002 0.000 0.912 3 T CA -0.142 61.960 62.100 0.003 0.000 1.117 3 T CB 0.391 69.261 68.868 0.003 0.000 1.129 3 T HN -0.432 7.810 8.240 0.003 0.000 0.514 4 L N 0.883 122.107 121.223 0.001 0.000 2.141 4 L HA 0.016 4.357 4.340 0.000 0.000 0.209 4 L C 0.107 176.976 176.870 -0.000 0.000 1.094 4 L CA 1.966 56.807 54.840 0.001 0.000 0.763 4 L CB -0.068 41.992 42.059 0.001 0.000 0.908 4 L HN 0.052 8.283 8.230 0.002 0.000 0.437 5 A N -2.422 120.398 122.820 0.000 0.000 2.681 5 A HA 0.330 4.649 4.320 -0.002 0.000 0.278 5 A C -1.902 175.682 177.584 -0.001 0.000 1.272 5 A CA -0.439 51.597 52.037 -0.001 0.000 0.750 5 A CB 2.233 21.232 19.000 -0.001 0.000 1.351 5 A HN -0.653 7.481 8.150 0.001 0.016 0.514 6 D N -1.532 118.866 120.400 -0.002 0.000 2.966 6 D HA 0.060 4.701 4.640 0.002 0.000 0.222 6 D C -1.601 174.697 176.300 -0.002 0.000 1.292 6 D CA -0.148 53.851 54.000 -0.002 0.000 0.907 6 D CB 2.505 43.301 40.800 -0.006 0.000 1.621 6 D HN -0.036 8.332 8.370 -0.003 0.000 0.557 7 A N 3.292 126.114 122.820 0.003 0.000 2.531 7 A HA -0.056 4.266 4.320 0.004 0.000 0.236 7 A C -0.342 177.243 177.584 0.001 0.000 1.062 7 A CA 1.029 53.069 52.037 0.005 0.000 0.760 7 A CB 0.496 19.503 19.000 0.013 0.000 0.995 7 A HN 0.301 8.455 8.150 0.006 0.000 0.501 8 L N 1.148 122.370 121.223 -0.000 0.000 3.132 8 L HA 0.182 4.515 4.340 -0.011 0.000 0.333 8 L C -1.161 175.709 176.870 0.001 0.000 1.293 8 L CA -0.222 54.613 54.840 -0.008 0.000 0.809 8 L CB 0.628 42.675 42.059 -0.020 0.000 1.244 8 L HN -0.032 8.199 8.230 0.002 0.000 0.586 9 K N -0.896 119.511 120.400 0.013 0.000 2.141 9 K HA -0.078 4.246 4.320 0.006 0.000 0.202 9 K C -0.003 176.611 176.600 0.023 0.000 1.045 9 K CA 0.949 57.244 56.287 0.013 0.000 0.971 9 K CB 0.851 33.358 32.500 0.011 0.000 0.795 9 K HN -0.127 8.134 8.250 0.018 0.000 0.459 10 E N -3.580 116.647 120.200 0.045 0.000 2.416 10 E HA 0.201 4.687 4.350 0.057 -0.101 0.273 10 E C -1.958 174.739 176.600 0.161 0.000 0.935 10 E CA -1.611 54.828 56.400 0.066 0.000 0.784 10 E CB 3.695 33.411 29.700 0.027 0.000 1.301 10 E HN -0.768 7.620 8.360 0.047 0.000 0.454 11 F N -0.059 119.851 119.950 -0.067 0.000 2.654 11 F HA 0.178 4.684 4.527 -0.036 0.000 0.314 11 F C -3.226 172.535 175.800 -0.065 0.000 1.116 11 F CA -0.909 57.054 58.000 -0.063 0.000 1.017 11 F CB 4.384 43.331 39.000 -0.090 0.000 1.285 11 F HN 0.754 9.021 8.300 0.085 0.084 0.448 12 E N 6.134 125.892 120.200 -0.737 0.000 2.301 12 E HA 0.803 5.076 4.350 -0.499 -0.222 0.275 12 E C -1.671 174.224 176.600 -1.174 0.000 1.030 12 E CA -1.635 54.350 56.400 -0.692 0.000 0.852 12 E CB 1.752 31.267 29.700 -0.309 0.000 1.060 12 E HN 0.053 8.188 8.360 -0.374 0.000 0.401 13 V N -0.366 119.143 119.914 -0.674 0.000 3.253 13 V HA 0.220 4.143 4.120 -0.328 0.000 0.300 13 V C -2.903 173.130 176.094 -0.102 0.000 1.398 13 V CA -2.550 59.506 62.300 -0.407 0.000 1.067 13 V CB 3.899 35.493 31.823 -0.381 0.000 1.102 13 V HN 0.405 8.300 8.190 -0.454 0.022 0.455 14 L N 1.702 122.968 121.223 0.072 0.000 2.305 14 L HA 0.505 5.060 4.340 0.063 -0.176 0.281 14 L C -1.713 175.213 176.870 0.094 0.000 1.085 14 L CA -1.313 53.598 54.840 0.118 0.000 0.813 14 L CB 0.406 42.587 42.059 0.204 0.000 1.157 14 L HN -0.172 8.161 8.230 0.172 0.000 0.436 15 S N 4.072 119.789 115.700 0.028 0.000 2.556 15 S HA 0.930 5.332 4.470 -0.457 -0.206 0.271 15 S C -1.472 173.092 174.600 -0.060 0.000 1.135 15 S CA -1.287 56.805 58.200 -0.179 0.000 0.858 15 S CB 3.140 66.264 63.200 -0.127 0.000 1.114 15 S HN 0.279 8.532 8.310 0.068 0.098 0.468 16 F N -3.620 116.369 119.950 0.065 0.000 2.685 16 F HA 0.513 5.151 4.527 -0.001 -0.112 0.315 16 F C -2.240 173.583 175.800 0.039 0.000 1.126 16 F CA -1.632 56.376 58.000 0.013 0.000 0.950 16 F CB 2.210 41.171 39.000 -0.065 0.000 1.360 16 F HN 0.944 8.678 8.300 -0.944 0.000 0.469 17 E N -1.226 119.124 120.200 0.250 0.000 2.283 17 E HA 0.195 4.622 4.350 0.128 0.000 0.278 17 E C -1.160 175.586 176.600 0.245 0.000 1.027 17 E CA -0.259 56.247 56.400 0.177 0.000 0.843 17 E CB 1.767 31.537 29.700 0.116 0.000 1.062 17 E HN 0.548 8.949 8.360 0.243 0.105 0.401 18 I N 3.715 124.420 120.570 0.224 0.000 2.517 18 I HA 0.228 4.559 4.170 0.270 0.000 0.280 18 I C -1.271 174.978 176.117 0.221 0.000 1.061 18 I CA -2.373 59.087 61.300 0.266 0.000 1.091 18 I CB 1.316 39.522 38.000 0.342 0.000 1.205 18 I HN 0.803 9.015 8.210 0.174 0.103 0.459 19 D N 7.368 127.889 120.400 0.203 0.000 2.802 19 D HA -0.363 4.357 4.640 0.133 0.000 0.229 19 D C 0.199 176.572 176.300 0.121 0.000 1.203 19 D CA 1.580 55.675 54.000 0.159 0.000 0.712 19 D CB -0.972 39.937 40.800 0.181 0.000 0.973 19 D HN 0.635 9.131 8.370 0.209 0.000 0.407 20 E N -8.704 111.557 120.200 0.101 0.000 4.798 20 E HA -0.531 3.859 4.350 0.066 0.000 0.165 20 E C -1.057 175.590 176.600 0.078 0.000 1.032 20 E CA 2.609 59.055 56.400 0.077 0.000 2.424 20 E CB -1.195 28.543 29.700 0.063 0.000 1.697 20 E HN 0.557 8.979 8.360 0.105 0.000 0.529 21 Q N -0.561 119.297 119.800 0.096 0.000 2.260 21 Q HA 0.109 4.490 4.340 0.068 0.000 0.242 21 Q C -0.815 175.245 176.000 0.101 0.000 0.932 21 Q CA -0.809 55.049 55.803 0.090 0.000 0.891 21 Q CB 1.712 30.509 28.738 0.099 0.000 1.222 21 Q HN -0.554 7.675 8.270 0.113 0.108 0.453 22 A N 0.295 123.156 122.820 0.068 0.000 2.257 22 A HA 0.570 5.030 4.320 0.051 -0.109 0.289 22 A C -2.000 175.592 177.584 0.014 0.000 1.095 22 A CA -1.433 50.623 52.037 0.033 0.000 0.836 22 A CB 2.264 21.260 19.000 -0.006 0.000 1.111 22 A HN 0.165 8.348 8.150 0.055 0.000 0.497 23 L N -1.277 119.861 121.223 -0.142 0.000 2.513 23 L HA 0.748 5.245 4.340 -0.058 -0.192 0.261 23 L C -2.659 173.860 176.870 -0.585 0.000 0.945 23 L CA -0.498 54.206 54.840 -0.227 0.000 0.848 23 L CB 4.776 46.861 42.059 0.044 0.000 1.334 23 L HN 0.202 8.293 8.230 -0.231 0.000 0.407 24 A N 3.755 126.463 122.820 -0.186 0.000 2.539 24 A HA 0.971 5.371 4.320 -0.114 -0.148 0.296 24 A C -2.353 175.389 177.584 0.264 0.000 1.073 24 A CA -1.510 50.559 52.037 0.054 0.000 0.700 24 A CB 4.048 23.122 19.000 0.122 0.000 1.296 24 A HN 1.133 9.121 8.150 -0.078 0.115 0.405 25 F N -1.842 118.248 119.950 0.233 0.000 2.578 25 F HA 0.783 5.496 4.527 -0.094 -0.242 0.311 25 F C -0.626 175.379 175.800 0.341 0.000 1.094 25 F CA -2.045 56.057 58.000 0.171 0.000 0.923 25 F CB 4.677 43.773 39.000 0.159 0.000 1.230 25 F HN 0.390 9.032 8.300 0.571 0.000 0.450 26 D N 1.836 122.535 120.400 0.498 0.000 2.581 26 D HA -0.142 5.120 4.640 1.037 0.000 0.238 26 D C 1.232 177.775 176.300 0.404 0.000 1.145 26 D CA 1.127 55.496 54.000 0.615 0.000 0.866 26 D CB 0.870 41.902 40.800 0.387 0.000 1.151 26 D HN -0.116 8.363 8.370 0.180 0.000 0.500 27 V N -0.043 120.079 119.914 0.347 0.000 3.186 27 V HA -0.335 3.892 4.120 0.179 0.000 0.270 27 V C -0.210 175.985 176.094 0.169 0.000 1.149 27 V CA 2.236 64.652 62.300 0.193 0.000 1.160 27 V CB 0.061 31.939 31.823 0.093 0.000 0.758 27 V HN 0.211 8.640 8.190 0.399 0.000 0.516 28 D N -2.219 118.304 120.400 0.205 0.000 2.123 28 D HA -0.220 4.492 4.640 0.120 0.000 0.200 28 D C 0.580 176.947 176.300 0.112 0.000 0.976 28 D CA 2.764 56.849 54.000 0.143 0.000 0.831 28 D CB -0.097 40.787 40.800 0.140 0.000 0.974 28 D HN 0.045 8.809 8.370 0.283 -0.224 0.469 29 N N -2.301 116.476 118.700 0.128 0.000 2.220 29 N HA -0.062 4.812 4.740 0.076 -0.089 0.182 29 N C 0.516 176.081 175.510 0.092 0.000 1.023 29 N CA 1.769 54.880 53.050 0.101 0.000 0.856 29 N CB 1.460 40.015 38.487 0.113 0.000 0.997 29 N HN -0.776 7.703 8.380 0.166 0.000 0.429 30 I N -0.253 120.390 120.570 0.122 0.000 2.683 30 I HA -0.308 3.992 4.170 0.052 -0.099 0.286 30 I C -0.412 175.742 176.117 0.062 0.000 1.175 30 I CA 1.198 62.551 61.300 0.088 0.000 1.429 30 I CB -1.457 36.623 38.000 0.133 0.000 1.371 30 I HN -0.284 8.028 8.210 0.170 0.000 0.569 31 E N 6.712 126.930 120.200 0.030 0.000 2.052 31 E HA 0.013 4.381 4.350 0.030 0.000 0.192 31 E C -0.095 176.513 176.600 0.013 0.000 0.958 31 E CA 0.574 56.986 56.400 0.021 0.000 0.835 31 E CB 1.155 30.860 29.700 0.007 0.000 0.811 31 E HN 0.584 8.885 8.360 0.014 0.068 0.462 32 M N -4.731 114.866 119.600 -0.005 0.000 3.012 32 M HA 0.121 4.601 4.480 0.000 0.000 0.272 32 M C -2.547 173.728 176.300 -0.041 0.000 1.187 32 M CA -0.607 54.686 55.300 -0.012 0.000 0.813 32 M CB 4.033 36.626 32.600 -0.011 0.000 1.626 32 M HN -0.734 7.547 8.290 -0.015 0.000 0.507 33 V N -1.143 118.742 119.914 -0.047 0.000 2.617 33 V HA 0.535 4.690 4.120 -0.116 -0.105 0.298 33 V C -1.230 174.821 176.094 -0.073 0.000 1.048 33 V CA -1.340 60.910 62.300 -0.083 0.000 0.964 33 V CB 1.219 32.990 31.823 -0.086 0.000 1.004 33 V HN 0.066 8.238 8.190 -0.030 0.000 0.466 34 I N -1.023 119.492 120.570 -0.091 0.000 2.548 34 I HA 0.474 4.610 4.170 -0.058 0.000 0.287 34 I C -1.171 174.898 176.117 -0.081 0.000 1.103 34 I CA -0.831 60.426 61.300 -0.072 0.000 1.049 34 I CB 2.899 40.864 38.000 -0.059 0.000 1.232 34 I HN 0.958 8.974 8.210 -0.121 0.121 0.429 35 E N 8.072 128.232 120.200 -0.066 0.000 1.996 35 E HA 0.040 4.342 4.350 -0.081 0.000 0.280 35 E C -0.722 175.847 176.600 -0.052 0.000 1.092 35 E CA 0.114 56.475 56.400 -0.065 0.000 0.862 35 E CB -0.077 29.591 29.700 -0.054 0.000 1.066 35 E HN 0.305 8.631 8.360 -0.056 0.000 0.396 36 K N 4.653 125.020 120.400 -0.055 0.000 3.204 36 K HA 0.150 4.448 4.320 -0.037 0.000 0.196 36 K C -1.419 175.156 176.600 -0.042 0.000 1.229 36 K CA -0.489 55.772 56.287 -0.043 0.000 0.820 36 K CB 0.567 33.044 32.500 -0.039 0.000 1.130 36 K HN -0.035 8.175 8.250 -0.067 0.000 0.569 37 S N 1.577 117.253 115.700 -0.040 0.000 2.647 37 S HA -0.104 4.342 4.470 -0.040 0.000 0.251 37 S C -0.149 174.434 174.600 -0.029 0.000 1.320 37 S CA 0.343 58.522 58.200 -0.036 0.000 0.968 37 S CB 1.151 64.332 63.200 -0.032 0.000 1.005 37 S HN -0.223 8.063 8.310 -0.040 0.000 0.576 38 D N -0.996 119.389 120.400 -0.025 0.000 2.686 38 D HA -0.200 4.427 4.640 -0.021 0.000 0.235 38 D C -0.836 175.451 176.300 -0.021 0.000 1.160 38 D CA 1.327 55.314 54.000 -0.022 0.000 0.645 38 D CB -0.749 40.039 40.800 -0.019 0.000 1.039 38 D HN 0.261 8.616 8.370 -0.025 0.000 0.423 39 I N -0.856 119.700 120.570 -0.023 0.000 4.191 39 I HA -0.110 4.047 4.170 -0.020 0.000 0.216 39 I C 1.036 177.142 176.117 -0.018 0.000 0.999 39 I CA 1.068 62.355 61.300 -0.022 0.000 1.478 39 I CB 0.286 38.272 38.000 -0.025 0.000 1.351 39 I HN -0.098 8.094 8.210 -0.026 0.003 0.429 40 T N 1.722 116.265 114.554 -0.018 0.000 2.749 40 T HA 0.291 4.633 4.350 -0.013 0.000 0.287 40 T C -1.542 173.145 174.700 -0.020 0.000 0.970 40 T CA -2.538 59.553 62.100 -0.015 0.000 0.980 40 T CB 0.681 69.542 68.868 -0.011 0.000 0.924 40 T HN -0.204 8.024 8.240 -0.020 0.000 0.456 41 P HA 0.052 4.453 4.420 -0.032 0.000 0.254 41 P C -1.336 175.944 177.300 -0.033 0.000 1.631 41 P CA -0.718 62.365 63.100 -0.027 0.000 0.861 41 P CB -1.032 30.655 31.700 -0.021 0.000 1.663 42 V N -4.265 115.631 119.914 -0.032 0.000 5.767 42 V HA -0.368 3.740 4.120 -0.019 0.000 0.311 42 V C -1.397 174.689 176.094 -0.015 0.000 0.532 42 V CA 0.307 62.587 62.300 -0.032 0.000 0.659 42 V CB -2.157 29.617 31.823 -0.081 0.000 0.353 42 V HN -0.348 7.711 8.190 -0.026 0.116 1.082 43 P HA 0.107 4.528 4.420 0.001 0.000 0.209 43 P C -0.781 176.527 177.300 0.013 0.000 1.201 43 P CA 1.606 64.707 63.100 0.002 0.000 0.911 43 P CB 0.344 32.045 31.700 0.001 0.000 0.758 44 K N -3.188 117.221 120.400 0.014 0.000 2.167 44 K HA -0.052 4.281 4.320 0.021 0.000 0.203 44 K C 0.616 177.235 176.600 0.031 0.000 1.052 44 K CA 0.024 56.324 56.287 0.020 0.000 0.956 44 K CB -1.148 31.362 32.500 0.017 0.000 0.735 44 K HN -0.207 8.049 8.250 0.010 0.000 0.451 45 S N -0.014 115.705 115.700 0.032 0.000 2.542 45 S HA -0.204 4.297 4.470 0.051 0.000 0.287 45 S C 0.937 175.584 174.600 0.078 0.000 1.315 45 S CA 0.153 58.383 58.200 0.050 0.000 1.037 45 S CB 0.702 63.926 63.200 0.040 0.000 0.822 45 S HN -0.449 7.874 8.310 0.022 0.000 0.513 46 R N 6.982 127.545 120.500 0.106 0.000 3.907 46 R HA -0.027 4.380 4.340 0.112 0.000 0.241 46 R C 0.440 176.889 176.300 0.249 0.000 1.784 46 R CA -0.412 55.770 56.100 0.135 0.000 1.509 46 R CB -2.803 27.557 30.300 0.100 0.000 1.275 46 R HN 0.618 8.950 8.270 0.103 0.000 0.642 47 H N 0.407 119.533 119.070 0.092 0.000 4.923 47 H HA -0.421 4.177 4.556 0.069 0.000 0.073 47 H C -0.924 174.494 175.328 0.149 0.000 0.574 47 H CA 3.755 59.865 56.048 0.103 0.000 1.046 47 H CB -1.380 28.445 29.762 0.103 0.000 0.465 47 H HN -0.088 8.171 8.280 0.155 0.115 0.757 48 F N -0.512 119.596 119.950 0.263 0.000 2.065 48 F HA -0.292 4.394 4.527 0.266 0.000 0.298 48 F C 0.175 176.030 175.800 0.092 0.000 1.112 48 F CA 2.523 60.633 58.000 0.183 0.000 1.212 48 F CB 0.579 39.640 39.000 0.102 0.000 0.975 48 F HN -0.238 8.275 8.300 0.520 0.099 0.476 49 V N -2.162 117.859 119.914 0.177 0.000 2.585 49 V HA -0.342 3.784 4.120 0.011 0.000 0.296 49 V C 0.226 176.314 176.094 -0.011 0.000 1.035 49 V CA 0.820 63.152 62.300 0.054 0.000 1.084 49 V CB 0.426 32.295 31.823 0.076 0.000 0.953 49 V HN -0.395 7.953 8.190 0.263 0.000 0.483 50 E N 4.499 124.674 120.200 -0.041 0.000 2.112 50 E HA -0.172 4.138 4.350 -0.068 0.000 0.190 50 E C -0.124 176.457 176.600 -0.032 0.000 0.979 50 E CA 1.027 57.399 56.400 -0.047 0.000 0.814 50 E CB 0.778 30.455 29.700 -0.038 0.000 0.762 50 E HN -0.171 8.162 8.360 -0.044 0.000 0.460 51 G N -3.890 104.898 108.800 -0.020 0.000 2.645 51 G HA2 0.329 4.419 3.960 -0.016 0.000 0.292 51 G HA3 0.329 4.276 3.960 -0.021 0.000 0.292 51 G C -2.836 172.059 174.900 -0.009 0.000 1.415 51 G CA -0.476 44.614 45.100 -0.016 0.000 0.785 51 G HN -0.333 7.947 8.290 -0.017 0.000 0.483 52 V N -6.205 113.703 119.914 -0.009 0.000 3.279 52 V HA 1.010 5.295 4.120 -0.007 -0.169 0.296 52 V C -2.532 173.557 176.094 -0.009 0.000 1.470 52 V CA -2.583 59.714 62.300 -0.006 0.000 1.065 52 V CB 4.132 35.956 31.823 0.002 0.000 1.124 52 V HN 0.080 8.263 8.190 -0.012 0.000 0.461 53 I N -8.372 112.194 120.570 -0.008 0.000 2.743 53 I HA 0.372 4.537 4.170 -0.008 0.000 0.292 53 I C -2.958 173.156 176.117 -0.006 0.000 1.343 53 I CA -0.206 61.088 61.300 -0.009 0.000 1.038 53 I CB 3.120 41.112 38.000 -0.013 0.000 1.311 53 I HN 0.103 8.309 8.210 -0.006 0.000 0.426 54 N N 6.053 124.750 118.700 -0.005 0.000 2.446 54 N HA 0.542 5.479 4.740 -0.003 -0.199 0.265 54 N C -1.555 173.952 175.510 -0.005 0.000 0.975 54 N CA -0.948 52.100 53.050 -0.004 0.000 0.928 54 N CB 0.706 39.192 38.487 -0.002 0.000 1.160 54 N HN 0.121 8.497 8.380 -0.006 0.000 0.495 55 L N 4.626 125.846 121.223 -0.005 0.000 2.455 55 L HA 0.217 4.554 4.340 -0.005 0.000 0.264 55 L C -0.453 176.415 176.870 -0.004 0.000 0.968 55 L CA -0.801 54.036 54.840 -0.005 0.000 0.827 55 L CB 2.767 44.822 42.059 -0.007 0.000 1.317 55 L HN 0.769 8.885 8.230 -0.004 0.111 0.407 56 R N 1.257 121.755 120.500 -0.003 0.000 3.225 56 R HA -0.282 4.057 4.340 -0.002 0.000 0.245 56 R C 0.785 177.084 176.300 -0.001 0.000 0.928 56 R CA 0.276 56.375 56.100 -0.002 0.000 0.632 56 R CB -2.558 27.740 30.300 -0.002 0.000 1.038 56 R HN 0.760 9.028 8.270 -0.003 0.000 0.461 57 G N -2.656 106.144 108.800 -0.001 0.000 2.323 57 G HA2 -0.496 3.464 3.960 0.000 0.000 0.292 57 G HA3 -0.496 3.464 3.960 0.000 0.000 0.292 57 G C -1.654 173.246 174.900 0.000 0.000 1.040 57 G CA 0.366 45.466 45.100 -0.000 0.000 0.942 57 G HN 0.484 8.773 8.290 -0.001 0.000 0.506 58 R N -1.088 119.412 120.500 -0.001 0.000 2.512 58 R HA 0.322 4.662 4.340 0.001 0.000 0.291 58 R C -2.232 174.067 176.300 -0.001 0.000 1.097 58 R CA -0.983 55.117 56.100 -0.000 0.000 0.940 58 R CB 2.465 32.764 30.300 -0.001 0.000 1.198 58 R HN -0.783 7.403 8.270 -0.001 0.084 0.429 59 I N 5.721 126.291 120.570 0.000 0.000 2.493 59 I HA 0.877 5.291 4.170 -0.001 -0.245 0.298 59 I C -0.979 175.138 176.117 0.001 0.000 0.998 59 I CA -2.068 59.233 61.300 0.001 0.000 1.137 59 I CB 2.708 40.709 38.000 0.003 0.000 1.310 59 I HN 0.386 8.597 8.210 0.002 0.000 0.445 60 I N 0.351 120.920 120.570 -0.001 0.000 2.607 60 I HA 0.751 5.003 4.170 0.001 -0.082 0.290 60 I C -3.039 173.078 176.117 -0.001 0.000 1.129 60 I CA -3.818 57.481 61.300 -0.002 0.000 1.042 60 I CB 3.356 41.351 38.000 -0.008 0.000 1.242 60 I HN 0.255 8.464 8.210 -0.002 0.000 0.421 61 P HA 0.427 4.966 4.420 0.008 -0.114 0.298 61 P C -1.428 175.874 177.300 0.003 0.000 1.365 61 P CA -1.454 61.651 63.100 0.010 0.000 0.835 61 P CB 0.105 31.820 31.700 0.025 0.000 0.948 62 V N 2.156 122.066 119.914 -0.006 0.000 2.498 62 V HA 0.162 4.292 4.120 -0.016 -0.020 0.279 62 V C -1.576 174.512 176.094 -0.010 0.000 1.048 62 V CA -0.911 61.380 62.300 -0.015 0.000 0.967 62 V CB 0.864 32.669 31.823 -0.030 0.000 0.988 62 V HN 0.389 8.467 8.190 -0.007 0.108 0.473 63 V N 4.526 124.436 119.914 -0.006 0.000 3.049 63 V HA 0.217 4.386 4.120 -0.046 -0.076 0.309 63 V C -1.099 174.984 176.094 -0.017 0.000 1.148 63 V CA -2.054 60.225 62.300 -0.034 0.000 0.990 63 V CB 4.400 36.195 31.823 -0.046 0.000 1.039 63 V HN 0.585 8.643 8.190 0.006 0.136 0.430 64 N N 5.112 123.777 118.700 -0.057 0.000 3.027 64 N HA -0.055 4.754 4.740 0.116 0.000 0.309 64 N C 0.796 176.215 175.510 -0.151 0.000 1.222 64 N CA 0.662 53.724 53.050 0.020 0.000 1.187 64 N CB -2.021 36.551 38.487 0.141 0.000 1.458 64 N HN 0.738 9.047 8.380 -0.119 0.000 0.535 65 L N 2.669 123.692 121.223 -0.333 0.000 2.129 65 L HA -0.365 3.756 4.340 -0.365 0.000 0.212 65 L C 0.171 176.605 176.870 -0.727 0.000 1.087 65 L CA 3.417 57.850 54.840 -0.680 0.000 0.757 65 L CB -0.198 41.147 42.059 -1.191 0.000 0.896 65 L HN 0.483 8.586 8.230 -0.111 0.061 0.434 66 A N -3.738 118.556 122.820 -0.877 0.000 2.070 66 A HA -0.337 3.747 4.320 -0.392 0.000 0.220 66 A C 1.882 179.509 177.584 0.073 0.000 1.159 66 A CA 2.954 54.627 52.037 -0.608 0.000 0.656 66 A CB -1.010 17.142 19.000 -1.413 0.000 0.800 66 A HN 0.333 7.996 8.150 -0.779 0.020 0.453 67 K N -0.374 120.201 120.400 0.291 0.000 2.044 67 K HA -0.145 4.479 4.320 0.506 0.000 0.204 67 K C 2.194 178.881 176.600 0.144 0.000 1.045 67 K CA 2.027 58.544 56.287 0.384 0.000 0.951 67 K CB 0.103 32.770 32.500 0.278 0.000 0.738 67 K HN -0.032 8.060 8.250 0.055 0.191 0.443 68 I N 0.886 121.470 120.570 0.022 0.000 2.194 68 I HA -0.447 3.934 4.170 0.352 0.000 0.246 68 I C 1.367 177.540 176.117 0.093 0.000 1.093 68 I CA 2.896 64.290 61.300 0.157 0.000 1.355 68 I CB 0.253 38.366 38.000 0.189 0.000 1.046 68 I HN -0.519 7.638 8.210 -0.088 0.000 0.413 69 L N -4.742 116.467 121.223 -0.022 0.000 2.068 69 L HA -0.092 4.162 4.340 -0.142 0.000 0.204 69 L C 1.272 178.200 176.870 0.096 0.000 1.076 69 L CA 2.192 56.969 54.840 -0.105 0.000 0.753 69 L CB 0.515 42.396 42.059 -0.297 0.000 0.910 69 L HN 0.072 8.139 8.230 -0.079 0.116 0.439 70 G N -2.697 106.221 108.800 0.196 0.000 2.601 70 G HA2 -0.263 3.923 3.960 0.268 0.000 0.233 70 G HA3 -0.263 3.877 3.960 0.300 0.000 0.233 70 G C -1.267 173.865 174.900 0.387 0.000 1.896 70 G CA -0.399 44.879 45.100 0.296 0.000 1.514 70 G HN -0.102 8.084 8.290 0.169 0.205 0.512 71 I N -2.879 117.945 120.570 0.422 0.000 7.549 71 I HA -0.457 3.920 4.170 0.344 0.000 0.126 71 I C -0.264 176.034 176.117 0.302 0.000 1.567 71 I CA 0.309 61.839 61.300 0.384 0.000 2.360 71 I CB -0.654 37.591 38.000 0.409 0.000 3.163 71 I HN -0.255 8.268 8.210 0.522 0.000 0.257 72 S N 2.157 117.999 115.700 0.235 0.000 2.407 72 S HA -0.306 4.237 4.470 0.121 0.000 0.235 72 S C 0.452 175.167 174.600 0.192 0.000 1.036 72 S CA 1.864 60.167 58.200 0.171 0.000 1.013 72 S CB 0.120 63.405 63.200 0.143 0.000 0.820 72 S HN 0.174 8.618 8.310 0.223 0.000 0.476 73 F N -0.328 119.701 119.950 0.131 0.000 2.569 73 F HA -0.293 4.711 4.527 0.118 -0.406 0.372 73 F C -0.354 175.503 175.800 0.094 0.000 1.053 73 F CA 1.686 59.763 58.000 0.128 0.000 1.282 73 F CB 0.583 39.692 39.000 0.180 0.000 0.956 73 F HN -0.607 7.932 8.300 0.439 0.025 0.591 74 D N 5.985 125.899 120.400 -0.811 0.000 3.964 74 D HA -0.033 3.991 4.640 -1.027 0.000 0.269 74 D C -1.710 174.275 176.300 -0.524 0.000 1.500 74 D CA 0.083 53.636 54.000 -0.745 0.000 0.770 74 D CB 0.727 41.352 40.800 -0.292 0.000 1.356 74 D HN 0.183 8.254 8.370 -0.499 0.000 0.755 75 E N -3.325 116.525 120.200 -0.583 0.000 2.416 75 E HA -0.428 3.973 4.350 0.085 0.000 0.249 75 E C -0.577 176.002 176.600 -0.034 0.000 1.124 75 E CA 1.225 57.553 56.400 -0.120 0.000 0.732 75 E CB -1.588 28.044 29.700 -0.115 0.000 1.286 75 E HN 0.296 7.936 8.360 -1.200 0.000 0.394 76 Q N -2.418 117.388 119.800 0.011 0.000 2.049 76 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 76 Q C 1.022 177.049 176.000 0.045 0.000 0.971 76 Q CA 2.151 57.972 55.803 0.029 0.000 0.833 76 Q CB 0.595 29.367 28.738 0.057 0.000 0.896 76 Q HN 0.183 8.477 8.270 0.041 0.000 0.434 77 K N -4.623 115.822 120.400 0.075 0.000 2.637 77 K HA 0.159 4.499 4.320 0.034 0.000 0.184 77 K C -1.767 174.861 176.600 0.046 0.000 1.200 77 K CA -0.857 55.461 56.287 0.051 0.000 1.122 77 K CB 0.688 33.215 32.500 0.046 0.000 0.926 77 K HN -0.066 8.256 8.250 0.119 0.000 0.535 78 M N -1.128 118.518 119.600 0.076 0.000 2.246 78 M HA -0.254 4.299 4.480 -0.010 -0.080 0.327 78 M C 0.030 176.322 176.300 -0.012 0.000 1.090 78 M CA 0.848 56.167 55.300 0.033 0.000 1.087 78 M CB -0.775 31.885 32.600 0.099 0.000 1.587 78 M HN -0.411 7.951 8.290 0.121 0.000 0.444 79 K N -1.203 119.160 120.400 -0.062 0.000 3.055 79 K HA 0.078 4.372 4.320 -0.044 0.000 0.190 79 K C -0.196 176.348 176.600 -0.094 0.000 1.786 79 K CA 0.035 56.286 56.287 -0.060 0.000 1.423 79 K CB 2.178 34.653 32.500 -0.043 0.000 2.075 79 K HN 1.121 9.164 8.250 -0.105 0.144 0.629 80 S N 0.854 116.474 115.700 -0.133 0.000 2.513 80 S HA 0.122 4.519 4.470 -0.121 0.000 0.276 80 S C -1.016 173.441 174.600 -0.240 0.000 1.254 80 S CA -0.402 57.703 58.200 -0.160 0.000 1.053 80 S CB 0.575 63.684 63.200 -0.152 0.000 0.958 80 S HN -0.311 7.917 8.310 -0.136 0.000 0.491 81 I N 4.314 124.765 120.570 -0.199 0.000 2.612 81 I HA 0.042 4.046 4.170 -0.277 0.000 0.295 81 I C -0.604 175.359 176.117 -0.256 0.000 1.011 81 I CA 0.104 61.269 61.300 -0.224 0.000 1.326 81 I CB 1.106 39.023 38.000 -0.138 0.000 1.427 81 I HN 0.311 8.432 8.210 -0.148 0.000 0.537 82 I N 2.746 123.135 120.570 -0.302 0.000 2.797 82 I HA 0.292 4.326 4.170 -0.227 0.000 0.307 82 I C -0.713 175.311 176.117 -0.154 0.000 1.033 82 I CA -1.332 59.805 61.300 -0.272 0.000 1.071 82 I CB 2.622 40.363 38.000 -0.432 0.000 1.255 82 I HN 0.467 8.392 8.210 -0.306 0.102 0.445 83 V N 1.384 121.233 119.914 -0.108 0.000 2.876 83 V HA 0.950 5.222 4.120 -0.061 -0.189 0.312 83 V C -1.442 174.628 176.094 -0.041 0.000 1.085 83 V CA -2.230 60.032 62.300 -0.063 0.000 0.945 83 V CB 3.972 35.768 31.823 -0.045 0.000 1.017 83 V HN 0.177 8.304 8.190 -0.105 0.000 0.428 84 A N 4.413 127.220 122.820 -0.023 0.000 2.568 84 A HA 0.610 5.032 4.320 0.015 -0.092 0.291 84 A C -3.062 174.530 177.584 0.012 0.000 1.159 84 A CA -0.997 51.041 52.037 0.003 0.000 0.679 84 A CB 4.161 23.162 19.000 0.002 0.000 1.285 84 A HN 1.162 9.216 8.150 -0.023 0.082 0.428 85 R N -0.863 119.653 120.500 0.027 0.000 2.575 85 R HA 0.713 5.174 4.340 0.017 -0.111 0.293 85 R C -1.845 174.473 176.300 0.030 0.000 0.983 85 R CA -1.015 55.100 56.100 0.024 0.000 0.887 85 R CB 3.590 33.905 30.300 0.025 0.000 1.184 85 R HN 0.786 8.943 8.270 0.039 0.136 0.445 86 T N 1.227 115.795 114.554 0.024 0.000 3.078 86 T HA 0.321 4.766 4.350 0.027 -0.079 0.328 86 T C -0.361 174.349 174.700 0.017 0.000 0.987 86 T CA -1.255 60.859 62.100 0.023 0.000 1.049 86 T CB 1.108 69.990 68.868 0.024 0.000 1.011 86 T HN 0.676 8.858 8.240 0.019 0.070 0.463 87 K N 5.845 126.255 120.400 0.016 0.000 3.156 87 K HA -0.422 3.905 4.320 0.012 0.000 0.266 87 K C -1.153 175.454 176.600 0.011 0.000 0.966 87 K CA 0.796 57.090 56.287 0.012 0.000 0.719 87 K CB -0.857 31.649 32.500 0.009 0.000 1.333 87 K HN 0.571 8.832 8.250 0.019 0.000 0.468 88 D N -6.594 113.813 120.400 0.012 0.000 3.082 88 D HA -0.346 4.301 4.640 0.011 0.000 0.216 88 D C -1.755 174.551 176.300 0.010 0.000 1.114 88 D CA 0.938 54.944 54.000 0.010 0.000 0.886 88 D CB -1.320 39.485 40.800 0.008 0.000 1.096 88 D HN 0.321 8.698 8.370 0.014 0.002 0.431 89 V N -1.778 118.143 119.914 0.012 0.000 2.349 89 V HA 0.154 4.280 4.120 0.010 0.000 0.284 89 V C -1.463 174.638 176.094 0.011 0.000 1.014 89 V CA -1.043 61.264 62.300 0.012 0.000 0.826 89 V CB 1.414 33.245 31.823 0.013 0.000 1.009 89 V HN -0.426 7.701 8.190 0.014 0.071 0.431 90 E N 9.709 129.914 120.200 0.008 0.000 1.941 90 E HA 0.268 4.793 4.350 0.007 -0.171 0.275 90 E C -1.157 175.443 176.600 0.001 0.000 1.113 90 E CA -1.292 55.110 56.400 0.004 0.000 0.878 90 E CB 0.053 29.754 29.700 0.001 0.000 1.070 90 E HN 0.402 8.766 8.360 0.007 0.000 0.399 91 V N 4.573 124.488 119.914 0.001 0.000 2.904 91 V HA 0.090 4.212 4.120 0.003 0.000 0.305 91 V C -0.803 175.279 176.094 -0.019 0.000 1.067 91 V CA -0.696 61.602 62.300 -0.002 0.000 1.044 91 V CB 1.656 33.481 31.823 0.004 0.000 1.050 91 V HN -0.431 7.678 8.190 0.005 0.084 0.475 92 G N 0.854 109.643 108.800 -0.018 0.000 2.591 92 G HA2 0.441 4.542 3.960 -0.052 0.000 0.306 92 G HA3 0.441 4.381 3.960 -0.033 0.000 0.306 92 G C -2.470 172.434 174.900 0.007 0.000 1.334 92 G CA -1.352 43.730 45.100 -0.030 0.000 0.981 92 G HN -0.132 8.154 8.290 -0.007 0.000 0.491 93 F N 5.371 125.166 119.950 -0.258 0.000 2.539 93 F HA 1.002 5.654 4.527 -0.259 -0.280 0.318 93 F C -2.399 173.185 175.800 -0.359 0.000 1.135 93 F CA -3.738 54.065 58.000 -0.329 0.000 0.915 93 F CB 4.255 42.964 39.000 -0.485 0.000 1.176 93 F HN -0.019 8.118 8.300 -0.070 0.121 0.440 94 L N 8.828 130.036 121.223 -0.026 0.000 2.305 94 L HA 0.158 4.275 4.340 -0.372 0.000 0.281 94 L C -1.865 174.578 176.870 -0.711 0.000 1.085 94 L CA -0.682 53.965 54.840 -0.322 0.000 0.813 94 L CB 1.097 43.107 42.059 -0.082 0.000 1.157 94 L HN -0.068 8.369 8.230 0.345 0.000 0.436 95 V N -1.884 117.598 119.914 -0.719 0.000 3.112 95 V HA 0.439 4.248 4.120 -0.518 0.000 0.310 95 V C -1.684 174.208 176.094 -0.336 0.000 1.364 95 V CA -2.278 59.606 62.300 -0.694 0.000 1.058 95 V CB 2.816 33.877 31.823 -1.270 0.000 1.079 95 V HN 0.553 8.408 8.190 -0.559 0.000 0.463 96 D N 1.345 121.623 120.400 -0.205 0.000 2.840 96 D HA 0.146 4.825 4.640 -0.092 -0.095 0.277 96 D C -0.594 175.664 176.300 -0.070 0.000 1.066 96 D CA 0.941 54.888 54.000 -0.089 0.000 0.979 96 D CB 2.686 43.481 40.800 -0.007 0.000 1.157 96 D HN 0.361 8.615 8.370 -0.194 0.000 0.466 97 R N -0.915 119.571 120.500 -0.023 0.000 2.476 97 R HA 0.286 4.618 4.340 -0.013 0.000 0.305 97 R C -2.432 173.917 176.300 0.080 0.000 0.965 97 R CA -0.701 55.408 56.100 0.015 0.000 0.867 97 R CB 2.126 32.447 30.300 0.036 0.000 1.176 97 R HN -0.264 8.008 8.270 0.005 0.000 0.447 98 V N 5.815 125.765 119.914 0.061 0.000 2.378 98 V HA 0.068 4.450 4.120 0.296 -0.084 0.288 98 V C -0.943 175.206 176.094 0.092 0.000 1.016 98 V CA -1.623 60.765 62.300 0.148 0.000 0.840 98 V CB 1.943 33.823 31.823 0.095 0.000 0.994 98 V HN 0.451 8.647 8.190 0.010 0.000 0.431 99 L N 7.013 128.293 121.223 0.094 0.000 2.201 99 L HA -0.060 4.300 4.340 0.033 0.000 0.212 99 L C 0.688 177.577 176.870 0.032 0.000 1.105 99 L CA 1.255 56.121 54.840 0.044 0.000 0.775 99 L CB -0.151 41.922 42.059 0.023 0.000 0.913 99 L HN 0.660 8.883 8.230 0.128 0.084 0.440 100 G N -2.886 105.946 108.800 0.053 0.000 2.554 100 G HA2 -0.410 3.586 3.960 0.061 0.000 0.253 100 G HA3 -0.410 3.563 3.960 0.021 0.000 0.253 100 G C -0.873 174.030 174.900 0.006 0.000 1.172 100 G CA -0.135 44.987 45.100 0.037 0.000 0.950 100 G HN -0.066 8.253 8.290 0.093 0.027 0.557 101 V N 4.800 124.703 119.914 -0.018 0.000 2.644 101 V HA -0.187 4.008 4.120 -0.069 -0.117 0.305 101 V C -0.081 175.969 176.094 -0.072 0.000 1.053 101 V CA 2.415 64.682 62.300 -0.054 0.000 1.186 101 V CB 0.044 31.835 31.823 -0.052 0.000 0.895 101 V HN 0.048 8.231 8.190 -0.011 0.000 0.490 102 L N 6.901 128.050 121.223 -0.123 0.000 2.431 102 L HA 0.439 4.723 4.340 -0.094 0.000 0.266 102 L C -1.719 175.040 176.870 -0.185 0.000 0.978 102 L CA -1.659 53.102 54.840 -0.131 0.000 0.822 102 L CB 4.465 46.451 42.059 -0.122 0.000 1.310 102 L HN 0.553 8.690 8.230 -0.166 -0.006 0.409 103 R N 4.405 124.825 120.500 -0.133 0.000 3.266 103 R HA 0.041 4.288 4.340 -0.155 0.000 0.224 103 R C -1.070 175.158 176.300 -0.121 0.000 1.525 103 R CA -0.346 55.678 56.100 -0.126 0.000 1.364 103 R CB -1.096 29.158 30.300 -0.077 0.000 1.276 103 R HN 0.265 8.475 8.270 -0.100 0.000 0.660 104 I N 4.257 124.723 120.570 -0.174 0.000 2.970 104 I HA 0.251 4.352 4.170 -0.116 0.000 0.310 104 I C -1.209 174.892 176.117 -0.025 0.000 1.010 104 I CA -2.073 59.151 61.300 -0.128 0.000 1.228 104 I CB 2.678 40.547 38.000 -0.218 0.000 1.433 104 I HN 0.364 8.371 8.210 -0.278 0.037 0.573 105 T N -1.332 113.207 114.554 -0.026 0.000 2.900 105 T HA 0.270 4.692 4.350 0.053 -0.040 0.295 105 T C -1.397 173.290 174.700 -0.021 0.000 1.044 105 T CA -2.260 59.844 62.100 0.007 0.000 0.995 105 T CB 2.404 71.266 68.868 -0.009 0.000 1.072 105 T HN -0.133 8.061 8.240 -0.077 0.000 0.473 106 E N 2.675 122.867 120.200 -0.013 0.000 2.490 106 E HA 0.110 4.418 4.350 -0.069 0.000 0.232 106 E C -1.165 175.419 176.600 -0.026 0.000 1.091 106 E CA -1.240 55.130 56.400 -0.050 0.000 1.050 106 E CB -0.906 28.737 29.700 -0.095 0.000 1.342 106 E HN 0.316 8.684 8.360 0.013 0.000 0.454 107 N N 0.990 119.680 118.700 -0.017 0.000 2.273 107 N HA 0.033 4.768 4.740 -0.008 0.000 0.231 107 N C -1.399 174.111 175.510 -0.000 0.000 1.134 107 N CA -0.102 52.944 53.050 -0.007 0.000 0.856 107 N CB 0.912 39.396 38.487 -0.005 0.000 1.068 107 N HN -0.437 7.885 8.380 -0.019 0.047 0.510 108 Q N -3.996 115.806 119.800 0.003 0.000 4.218 108 Q HA 0.094 4.442 4.340 0.013 0.000 0.143 108 Q C -2.104 173.917 176.000 0.034 0.000 0.803 108 Q CA 0.177 55.991 55.803 0.019 0.000 0.824 108 Q CB -0.399 28.358 28.738 0.032 0.000 1.548 108 Q HN -0.058 8.107 8.270 -0.006 0.102 0.439 109 L N -1.632 119.599 121.223 0.012 0.000 2.481 109 L HA 0.253 4.609 4.340 0.028 0.000 0.253 109 L C -1.380 175.482 176.870 -0.014 0.000 1.071 109 L CA 0.168 55.015 54.840 0.010 0.000 1.189 109 L CB 1.563 43.624 42.059 0.004 0.000 2.356 109 L HN -0.086 8.143 8.230 -0.001 0.000 0.545 110 D N -3.271 117.115 120.400 -0.022 0.000 2.654 110 D HA 0.195 4.824 4.640 -0.018 0.000 0.231 110 D C 0.124 176.413 176.300 -0.018 0.000 1.239 110 D CA -0.666 53.320 54.000 -0.023 0.000 0.790 110 D CB 2.863 43.642 40.800 -0.034 0.000 1.480 110 D HN -0.818 7.538 8.370 -0.024 0.000 0.442 111 L N 2.269 123.483 121.223 -0.014 0.000 3.153 111 L HA -0.424 3.910 4.340 -0.009 0.000 0.369 111 L C -0.405 176.461 176.870 -0.007 0.000 3.110 111 L CA 2.383 57.217 54.840 -0.011 0.000 2.423 111 L CB -0.821 41.231 42.059 -0.012 0.000 2.474 111 L HN 0.284 8.523 8.230 -0.014 -0.017 0.797 112 T N 0.383 114.932 114.554 -0.007 0.000 2.708 112 T HA -0.142 4.206 4.350 -0.004 0.000 0.266 112 T C -0.113 174.586 174.700 -0.002 0.000 1.037 112 T CA 2.608 64.706 62.100 -0.004 0.000 1.146 112 T CB 0.426 69.292 68.868 -0.003 0.000 0.865 112 T HN 0.007 8.159 8.240 -0.010 0.083 0.435 113 N N -2.455 116.244 118.700 -0.002 0.000 2.707 113 N HA -0.332 4.409 4.740 0.002 0.000 0.253 113 N C 0.400 175.912 175.510 0.003 0.000 0.998 113 N CA 0.828 53.878 53.050 0.000 0.000 0.751 113 N CB -1.459 37.027 38.487 -0.002 0.000 0.920 113 N HN 0.240 8.618 8.380 -0.003 0.000 0.539 114 V N -2.810 117.107 119.914 0.004 0.000 2.295 114 V HA -0.250 3.871 4.120 0.003 0.000 0.246 114 V C 0.986 177.084 176.094 0.006 0.000 1.049 114 V CA 2.229 64.532 62.300 0.005 0.000 1.024 114 V CB 0.335 32.161 31.823 0.006 0.000 0.648 114 V HN 0.067 8.256 8.190 0.005 0.004 0.447 115 S N -4.277 111.430 115.700 0.011 0.000 2.688 115 S HA 0.093 4.569 4.470 0.010 0.000 0.269 115 S C -0.804 173.809 174.600 0.022 0.000 1.060 115 S CA -0.798 57.410 58.200 0.013 0.000 0.844 115 S CB 0.531 63.737 63.200 0.009 0.000 1.095 115 S HN -0.843 7.475 8.310 0.013 0.000 0.466 116 D N 1.596 122.011 120.400 0.025 0.000 2.190 116 D HA -0.304 4.357 4.640 0.035 0.000 0.200 116 D C 1.060 177.399 176.300 0.066 0.000 0.992 116 D CA 2.923 56.947 54.000 0.041 0.000 0.854 116 D CB 0.059 40.886 40.800 0.045 0.000 0.936 116 D HN 0.472 8.853 8.370 0.020 0.000 0.462 117 K N -4.809 115.621 120.400 0.050 0.000 8.070 117 K HA -0.354 3.981 4.320 0.024 0.000 0.487 117 K C 0.035 176.674 176.600 0.065 0.000 0.363 117 K CA 2.783 59.103 56.287 0.056 0.000 1.957 117 K CB -1.814 30.735 32.500 0.082 0.000 0.676 117 K HN -0.528 7.717 8.250 0.031 0.024 0.908 118 F N -0.312 119.633 119.950 -0.007 0.000 2.480 118 F HA 0.091 4.618 4.527 0.000 0.000 0.280 118 F C 0.196 175.992 175.800 -0.006 0.000 1.002 118 F CA 1.000 58.996 58.000 -0.008 0.000 1.325 118 F CB 2.642 41.627 39.000 -0.025 0.000 1.134 118 F HN -0.077 8.274 8.300 0.220 0.081 0.646 119 G N -2.291 106.693 108.800 0.308 0.000 2.455 119 G HA2 -0.132 3.899 3.960 0.119 0.000 0.223 119 G HA3 -0.132 3.975 3.960 0.246 0.000 0.223 119 G C -2.053 172.910 174.900 0.106 0.000 1.226 119 G CA 0.102 45.316 45.100 0.190 0.000 0.948 119 G HN -1.025 7.422 8.290 0.262 0.000 0.478 120 K N 0.219 120.665 120.400 0.076 0.000 2.166 120 K HA -0.102 4.230 4.320 0.021 0.000 0.201 120 K C 1.269 177.868 176.600 -0.001 0.000 1.052 120 K CA 1.432 57.737 56.287 0.029 0.000 0.969 120 K CB 0.282 32.796 32.500 0.023 0.000 0.761 120 K HN 0.240 8.547 8.250 0.095 0.000 0.459 121 K N -2.326 118.072 120.400 -0.004 0.000 2.152 121 K HA -0.242 4.054 4.320 -0.041 0.000 0.206 121 K C -0.535 175.987 176.600 -0.130 0.000 1.048 121 K CA 1.706 57.956 56.287 -0.061 0.000 0.933 121 K CB -0.201 32.253 32.500 -0.077 0.000 0.721 121 K HN -0.002 8.271 8.250 0.038 0.000 0.447 122 S N -9.140 106.470 115.700 -0.151 0.000 3.576 122 S HA -0.023 4.340 4.470 -0.178 0.000 0.321 122 S C -1.317 173.224 174.600 -0.098 0.000 1.174 122 S CA -0.440 57.640 58.200 -0.201 0.000 1.102 122 S CB 0.469 63.428 63.200 -0.402 0.000 1.467 122 S HN -0.670 7.567 8.310 -0.085 0.022 0.701 123 K N -2.281 118.055 120.400 -0.106 0.000 2.614 123 K HA 0.451 4.995 4.320 0.046 -0.197 0.183 123 K C -0.151 176.474 176.600 0.042 0.000 1.792 123 K CA -0.396 55.885 56.287 -0.009 0.000 1.211 123 K CB 2.203 34.685 32.500 -0.030 0.000 1.735 123 K HN -0.032 8.094 8.250 -0.206 0.000 0.587 124 G N 0.793 109.581 108.800 -0.020 0.000 2.406 124 G HA2 -0.071 4.052 3.960 0.272 0.000 0.251 124 G HA3 -0.071 3.985 3.960 0.190 0.018 0.251 124 G C -1.522 173.507 174.900 0.216 0.000 1.271 124 G CA -0.005 45.201 45.100 0.175 0.000 0.859 124 G HN -0.197 7.978 8.290 -0.192 0.000 0.540 125 L N 5.800 127.150 121.223 0.213 0.000 2.422 125 L HA 0.288 4.848 4.340 0.206 -0.097 0.263 125 L C -1.970 174.960 176.870 0.100 0.000 1.372 125 L CA -0.277 54.664 54.840 0.168 0.000 0.857 125 L CB 0.769 42.906 42.059 0.130 0.000 1.024 125 L HN 0.101 8.514 8.230 0.204 -0.061 0.507 126 V N 1.424 121.391 119.914 0.088 0.000 3.036 126 V HA 0.141 4.271 4.120 0.017 0.000 0.308 126 V C -2.296 173.811 176.094 0.021 0.000 1.070 126 V CA -1.897 60.419 62.300 0.027 0.000 1.056 126 V CB 3.262 35.070 31.823 -0.025 0.000 1.084 126 V HN 0.088 8.354 8.190 0.127 0.000 0.471 127 K N 4.411 124.813 120.400 0.004 0.000 2.570 127 K HA 0.581 5.051 4.320 0.006 -0.146 0.256 127 K C -1.603 174.995 176.600 -0.004 0.000 0.939 127 K CA -0.291 55.998 56.287 0.003 0.000 0.833 127 K CB 2.174 34.678 32.500 0.006 0.000 1.318 127 K HN 0.324 8.571 8.250 -0.005 0.000 0.433 128 T N 6.267 120.818 114.554 -0.005 0.000 2.830 128 T HA 0.219 4.565 4.350 -0.007 0.000 0.322 128 T C -1.671 173.025 174.700 -0.005 0.000 1.501 128 T CA -0.039 62.056 62.100 -0.008 0.000 1.036 128 T CB 2.535 71.394 68.868 -0.015 0.000 1.379 128 T HN 0.666 8.804 8.240 -0.002 0.101 0.493 129 D N -0.668 119.729 120.400 -0.005 0.000 2.704 129 D HA -0.402 4.236 4.640 -0.003 0.000 0.232 129 D C 0.380 176.679 176.300 -0.000 0.000 1.183 129 D CA 0.638 54.636 54.000 -0.003 0.000 0.647 129 D CB -1.667 39.130 40.800 -0.005 0.000 1.013 129 D HN 0.483 8.849 8.370 -0.006 0.000 0.415 130 G N -4.467 104.334 108.800 0.000 0.000 2.341 130 G HA2 -0.388 3.573 3.960 0.002 0.000 0.292 130 G HA3 -0.388 3.574 3.960 0.003 0.000 0.292 130 G C -1.668 173.236 174.900 0.005 0.000 1.021 130 G CA 0.565 45.666 45.100 0.003 0.000 0.905 130 G HN 0.390 8.680 8.290 -0.001 0.000 0.508 131 R N -1.852 118.652 120.500 0.005 0.000 2.522 131 R HA 0.377 4.725 4.340 0.013 0.000 0.283 131 R C -2.128 174.179 176.300 0.011 0.000 1.074 131 R CA -1.507 54.599 56.100 0.010 0.000 0.925 131 R CB 2.575 32.880 30.300 0.009 0.000 1.205 131 R HN -0.318 7.831 8.270 0.003 0.122 0.436 132 L N 2.689 123.922 121.223 0.018 0.000 2.350 132 L HA 0.337 4.688 4.340 0.017 0.000 0.275 132 L C -1.979 174.912 176.870 0.034 0.000 1.099 132 L CA -1.130 53.723 54.840 0.023 0.000 0.808 132 L CB 0.838 42.910 42.059 0.022 0.000 1.149 132 L HN 0.415 8.657 8.230 0.021 0.000 0.442 133 I N 1.043 121.636 120.570 0.039 0.000 2.582 133 I HA 0.240 4.579 4.170 0.048 -0.140 0.292 133 I C -1.259 174.910 176.117 0.088 0.000 1.066 133 I CA -1.523 59.804 61.300 0.046 0.000 1.053 133 I CB 4.217 42.224 38.000 0.011 0.000 1.241 133 I HN 0.879 9.000 8.210 0.036 0.110 0.421 134 I N 3.960 124.595 120.570 0.109 0.000 2.472 134 I HA 0.086 4.395 4.170 0.231 0.000 0.290 134 I C -1.513 174.664 176.117 0.100 0.000 1.016 134 I CA -2.757 58.639 61.300 0.160 0.000 1.348 134 I CB -0.467 37.654 38.000 0.202 0.000 1.417 134 I HN 0.803 8.921 8.210 0.083 0.142 0.521 135 Y N 6.438 126.677 120.300 -0.103 0.000 2.457 135 Y HA 0.785 5.412 4.550 -0.286 -0.249 0.343 135 Y C -2.145 173.536 175.900 -0.364 0.000 0.994 135 Y CA -2.042 55.930 58.100 -0.214 0.000 1.031 135 Y CB 4.100 42.516 38.460 -0.073 0.000 1.246 135 Y HN -0.152 8.139 8.280 0.141 0.073 0.449 136 L N 4.301 124.730 121.223 -1.324 0.000 2.370 136 L HA 0.742 4.579 4.340 -0.837 0.000 0.266 136 L C -1.148 175.103 176.870 -1.031 0.000 1.002 136 L CA -0.856 53.272 54.840 -1.187 0.000 0.818 136 L CB 4.213 45.392 42.059 -1.468 0.000 1.325 136 L HN 0.972 8.279 8.230 -1.364 0.105 0.418 137 D N 1.213 121.273 120.400 -0.567 0.000 2.462 137 D HA 0.102 4.578 4.640 -0.274 0.000 0.221 137 D C -0.198 176.040 176.300 -0.102 0.000 1.173 137 D CA -1.172 52.652 54.000 -0.293 0.000 0.831 137 D CB 1.316 41.983 40.800 -0.221 0.000 1.001 137 D HN 0.362 8.449 8.370 -0.472 0.000 0.499 138 I N -3.056 117.484 120.570 -0.050 0.000 4.613 138 I HA -0.485 3.734 4.170 0.083 0.000 0.257 138 I C -0.542 175.577 176.117 0.004 0.000 1.288 138 I CA 1.379 62.716 61.300 0.061 0.000 2.128 138 I CB -0.273 37.825 38.000 0.164 0.000 2.143 138 I HN 0.053 8.079 8.210 -0.150 0.093 0.442 139 D N 1.050 121.425 120.400 -0.042 0.000 2.154 139 D HA -0.185 4.446 4.640 -0.016 0.000 0.211 139 D C 1.251 177.531 176.300 -0.033 0.000 0.977 139 D CA 3.074 57.054 54.000 -0.033 0.000 0.869 139 D CB 0.073 40.846 40.800 -0.045 0.000 1.022 139 D HN 0.289 8.539 8.370 -0.082 0.072 0.461 140 K N -0.499 119.871 120.400 -0.050 0.000 2.167 140 K HA -0.067 4.496 4.320 -0.032 -0.263 0.203 140 K C 2.418 178.996 176.600 -0.038 0.000 1.052 140 K CA 2.122 58.383 56.287 -0.043 0.000 0.956 140 K CB -0.333 32.138 32.500 -0.049 0.000 0.735 140 K HN 0.058 8.266 8.250 -0.070 0.000 0.451 141 I N -0.577 119.965 120.570 -0.047 0.000 2.202 141 I HA -0.266 3.890 4.170 -0.024 0.000 0.242 141 I C 1.230 177.352 176.117 0.008 0.000 1.091 141 I CA 2.973 64.257 61.300 -0.027 0.000 1.368 141 I CB -0.309 37.664 38.000 -0.045 0.000 1.058 141 I HN -0.573 7.578 8.210 -0.066 0.020 0.410 142 I N 0.729 121.305 120.570 0.010 0.000 2.179 142 I HA -0.486 3.702 4.170 0.030 0.000 0.242 142 I C 0.955 177.077 176.117 0.009 0.000 1.088 142 I CA 2.356 63.667 61.300 0.019 0.000 1.357 142 I CB -0.167 37.844 38.000 0.019 0.000 1.051 142 I HN -0.690 7.409 8.210 0.004 0.113 0.409 143 E N -0.481 119.716 120.200 -0.005 0.000 2.114 143 E HA -0.458 3.885 4.350 -0.011 0.000 0.199 143 E C 2.582 179.167 176.600 -0.024 0.000 1.008 143 E CA 3.298 59.690 56.400 -0.014 0.000 0.810 143 E CB -0.483 29.206 29.700 -0.020 0.000 0.739 143 E HN -0.529 7.826 8.360 -0.008 0.000 0.456 144 E N -2.294 117.891 120.200 -0.025 0.000 2.150 144 E HA -0.235 4.064 4.350 -0.085 0.000 0.193 144 E C 2.483 179.054 176.600 -0.048 0.000 0.985 144 E CA 2.410 58.777 56.400 -0.054 0.000 0.814 144 E CB -0.525 29.154 29.700 -0.035 0.000 0.752 144 E HN -0.479 7.786 8.360 -0.015 0.085 0.466 145 I N -1.809 118.778 120.570 0.029 0.000 2.208 145 I HA -0.396 3.878 4.170 0.174 0.000 0.245 145 I C 1.475 177.613 176.117 0.035 0.000 1.097 145 I CA 3.033 64.381 61.300 0.080 0.000 1.363 145 I CB -0.257 37.789 38.000 0.076 0.000 1.051 145 I HN -0.426 7.653 8.210 0.030 0.149 0.413 146 T N -3.314 111.243 114.554 0.005 0.000 2.770 146 T HA -0.229 4.126 4.350 0.009 0.000 0.258 146 T C 1.904 176.586 174.700 -0.031 0.000 1.039 146 T CA 2.731 64.828 62.100 -0.005 0.000 1.143 146 T CB 0.665 69.531 68.868 -0.004 0.000 0.866 146 T HN -0.606 7.635 8.240 0.002 0.000 0.428 147 V N 2.236 122.119 119.914 -0.052 0.000 3.510 147 V HA -0.201 3.886 4.120 -0.056 0.000 0.270 147 V C -0.050 175.968 176.094 -0.126 0.000 1.201 147 V CA 0.953 63.210 62.300 -0.072 0.000 1.166 147 V CB -0.285 31.498 31.823 -0.067 0.000 0.825 147 V HN -0.121 8.042 8.190 -0.046 0.000 0.484 148 K N -1.942 118.356 120.400 -0.171 0.000 2.059 148 K HA -0.302 3.712 4.320 -0.493 0.010 0.212 148 K C 0.276 176.736 176.600 -0.234 0.000 1.050 148 K CA 1.778 57.861 56.287 -0.339 0.000 0.927 148 K CB -0.690 31.600 32.500 -0.350 0.000 0.714 148 K HN -0.539 7.548 8.250 -0.120 0.090 0.447 149 E N 0.624 120.756 120.200 -0.113 0.000 2.376 149 E HA -0.153 4.159 4.350 -0.063 0.000 0.266 149 E C -0.401 176.157 176.600 -0.071 0.000 1.009 149 E CA 0.388 56.748 56.400 -0.067 0.000 0.902 149 E CB 0.182 29.867 29.700 -0.024 0.000 0.972 149 E HN -0.543 7.764 8.360 -0.083 0.004 0.439 150 G N 1.800 110.563 108.800 -0.063 0.000 4.890 150 G HA2 -0.057 3.877 3.960 -0.043 0.000 0.225 150 G HA3 -0.057 3.863 3.960 -0.067 0.000 0.225 150 G C -1.051 173.820 174.900 -0.047 0.000 2.100 150 G CA -0.368 44.699 45.100 -0.055 0.000 0.773 150 G HN 0.158 8.413 8.290 -0.058 0.000 0.279 151 V N 0.000 119.892 119.914 -0.036 0.000 2.409 151 V HA 0.000 4.097 4.120 -0.038 0.000 0.244 151 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 151 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 151 V HN 0.000 8.171 8.190 -0.031 0.000 0.556