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 3gwm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVGVGIDLV SIPDFAEQVD RPGTVFAETF TPGERRDAAD KSSSAARHLA DATA SEQUENCE ARWAAKEAVI KAWSSSRFSK RPALPEGIHR DIEVVTDMWG RPKVRLSGEI DATA SEQUENCE AKHLEDVTIH VSLTHEDQTA AAVAIIEEP 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 2 A HA 0.000 4.335 4.320 0.026 0.000 0.244 2 A C 0.000 177.608 177.584 0.041 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 I N -1.071 119.518 120.570 0.033 0.000 2.648 3 I HA -0.245 4.081 4.170 0.066 -0.117 0.284 3 I C 0.395 176.534 176.117 0.037 0.000 1.153 3 I CA 1.685 63.011 61.300 0.044 0.000 1.426 3 I CB 0.152 38.169 38.000 0.029 0.000 1.381 3 I HN 0.207 8.430 8.210 0.022 0.000 0.571 4 V N 5.838 125.789 119.914 0.061 0.000 3.048 4 V HA 0.119 4.251 4.120 0.020 0.000 0.241 4 V C -0.990 175.128 176.094 0.039 0.000 1.129 4 V CA 0.705 63.040 62.300 0.058 0.000 1.128 4 V CB 1.553 33.468 31.823 0.154 0.000 0.849 4 V HN 0.652 8.780 8.190 0.082 0.111 0.475 5 G N -5.131 103.704 108.800 0.058 0.000 2.632 5 G HA2 0.451 4.421 3.960 0.015 0.000 0.292 5 G HA3 0.451 4.615 3.960 0.047 -0.175 0.292 5 G C -3.292 171.638 174.900 0.051 0.000 1.465 5 G CA 0.253 45.377 45.100 0.041 0.000 0.824 5 G HN -0.842 7.492 8.290 0.074 0.000 0.509 6 V N -0.341 119.595 119.914 0.036 0.000 2.841 6 V HA 0.791 5.114 4.120 0.047 -0.174 0.310 6 V C -0.658 175.455 176.094 0.032 0.000 1.090 6 V CA -1.977 60.344 62.300 0.036 0.000 0.930 6 V CB 4.274 36.112 31.823 0.024 0.000 1.014 6 V HN -0.318 7.887 8.190 0.025 0.000 0.425 7 G N 4.637 113.457 108.800 0.033 0.000 2.682 7 G HA2 0.384 4.358 3.960 0.023 0.000 0.300 7 G HA3 0.384 4.539 3.960 0.027 -0.179 0.300 7 G C -3.402 171.509 174.900 0.019 0.000 1.391 7 G CA -0.594 44.522 45.100 0.025 0.000 0.990 7 G HN 0.253 8.564 8.290 0.036 0.000 0.501 8 I N 1.646 122.225 120.570 0.015 0.000 2.647 8 I HA 0.918 5.268 4.170 0.013 -0.172 0.295 8 I C -2.970 173.153 176.117 0.010 0.000 1.078 8 I CA -2.184 59.124 61.300 0.013 0.000 1.048 8 I CB 4.230 42.240 38.000 0.016 0.000 1.239 8 I HN 0.107 8.326 8.210 0.015 0.000 0.421 9 D N 7.026 127.431 120.400 0.009 0.000 2.934 9 D HA 0.367 5.019 4.640 0.019 0.000 0.230 9 D C -2.656 173.661 176.300 0.028 0.000 1.204 9 D CA -0.674 53.333 54.000 0.011 0.000 0.873 9 D CB 3.831 44.617 40.800 -0.024 0.000 1.645 9 D HN -0.012 8.363 8.370 0.010 0.000 0.502 10 L N 3.288 124.539 121.223 0.047 0.000 2.341 10 L HA 0.623 5.147 4.340 0.051 -0.154 0.278 10 L C -0.857 176.067 176.870 0.091 0.000 1.005 10 L CA -1.337 53.538 54.840 0.058 0.000 0.818 10 L CB 2.290 44.380 42.059 0.052 0.000 1.259 10 L HN 0.277 8.537 8.230 0.051 0.000 0.418 11 V N 5.576 125.547 119.914 0.095 0.000 2.588 11 V HA 0.281 4.511 4.120 0.184 0.000 0.304 11 V C -1.455 174.702 176.094 0.105 0.000 1.042 11 V CA -1.499 60.886 62.300 0.140 0.000 0.877 11 V CB 3.553 35.469 31.823 0.155 0.000 0.996 11 V HN 0.564 8.798 8.190 0.073 0.000 0.425 12 S N 6.756 122.535 115.700 0.131 0.000 2.455 12 S HA 0.161 4.804 4.470 0.080 -0.125 0.278 12 S C 1.185 175.859 174.600 0.123 0.000 1.216 12 S CA -1.101 57.163 58.200 0.106 0.000 1.055 12 S CB 0.382 63.645 63.200 0.104 0.000 0.939 12 S HN 0.429 8.833 8.310 0.157 0.000 0.494 13 I N 8.804 129.420 120.570 0.077 0.000 2.252 13 I HA -0.210 4.013 4.170 0.089 0.000 0.245 13 I C -0.976 175.211 176.117 0.117 0.000 1.102 13 I CA 5.425 66.772 61.300 0.078 0.000 1.385 13 I CB -2.185 35.820 38.000 0.008 0.000 1.064 13 I HN 0.564 8.701 8.210 0.056 0.106 0.414 14 P HA -0.155 4.287 4.420 0.037 0.000 0.216 14 P C 1.379 178.712 177.300 0.055 0.000 1.153 14 P CA 3.107 66.237 63.100 0.051 0.000 0.848 14 P CB -0.563 31.158 31.700 0.035 0.000 0.787 15 D N -1.794 118.656 120.400 0.084 0.000 2.117 15 D HA -0.257 4.410 4.640 0.045 0.000 0.197 15 D C 2.148 178.498 176.300 0.083 0.000 0.987 15 D CA 2.875 56.923 54.000 0.079 0.000 0.829 15 D CB -0.492 40.372 40.800 0.106 0.000 0.961 15 D HN -0.625 7.801 8.370 0.094 0.000 0.460 16 F N 0.722 120.658 119.950 -0.023 0.000 2.102 16 F HA -0.435 4.046 4.527 -0.077 0.000 0.298 16 F C 0.630 176.324 175.800 -0.177 0.000 1.105 16 F CA 3.201 61.148 58.000 -0.088 0.000 1.239 16 F CB 0.098 39.059 39.000 -0.065 0.000 0.991 16 F HN -0.192 8.283 8.300 0.291 0.000 0.474 17 A N -2.069 120.698 122.820 -0.089 0.000 1.972 17 A HA -0.265 3.960 4.320 -0.349 -0.115 0.219 17 A C 2.363 179.790 177.584 -0.261 0.000 1.169 17 A CA 2.732 54.640 52.037 -0.215 0.000 0.635 17 A CB -0.868 18.097 19.000 -0.059 0.000 0.810 17 A HN -0.137 8.066 8.150 0.089 0.000 0.446 18 E N -2.941 117.157 120.200 -0.171 0.000 2.274 18 E HA -0.220 4.050 4.350 -0.132 0.000 0.194 18 E C 1.379 177.871 176.600 -0.180 0.000 0.996 18 E CA 2.054 58.370 56.400 -0.139 0.000 0.840 18 E CB -0.292 29.367 29.700 -0.067 0.000 0.772 18 E HN -0.467 7.717 8.360 -0.115 0.107 0.491 19 Q N -1.675 117.971 119.800 -0.257 0.000 2.396 19 Q HA 0.033 4.294 4.340 -0.132 0.000 0.220 19 Q C 2.921 178.654 176.000 -0.444 0.000 0.900 19 Q CA 1.443 57.113 55.803 -0.222 0.000 0.925 19 Q CB 0.259 28.958 28.738 -0.065 0.000 1.065 19 Q HN -0.510 7.432 8.270 -0.307 0.143 0.535 20 V N 1.523 120.886 119.914 -0.919 0.000 2.490 20 V HA -0.399 2.249 4.120 -2.452 0.000 0.250 20 V C -0.236 175.351 176.094 -0.845 0.000 1.061 20 V CA 3.720 65.101 62.300 -1.532 0.000 1.064 20 V CB 0.125 30.840 31.823 -1.847 0.000 0.670 20 V HN -0.188 7.455 8.190 -0.911 0.000 0.461 21 D N -2.615 117.492 120.400 -0.489 0.000 2.388 21 D HA 0.077 4.560 4.640 -0.261 0.000 0.221 21 D C -0.737 175.467 176.300 -0.160 0.000 1.133 21 D CA -1.241 52.593 54.000 -0.276 0.000 0.831 21 D CB -0.206 40.461 40.800 -0.222 0.000 0.962 21 D HN 0.024 8.101 8.370 -0.460 0.017 0.502 22 R N 0.123 120.542 120.500 -0.134 0.000 2.308 22 R HA 0.314 4.620 4.340 -0.058 0.000 0.305 22 R C -1.766 174.530 176.300 -0.006 0.000 1.053 22 R CA -2.219 53.849 56.100 -0.054 0.000 0.957 22 R CB -0.130 30.149 30.300 -0.035 0.000 1.022 22 R HN -0.638 7.475 8.270 -0.173 0.054 0.461 23 P HA -0.144 4.282 4.420 0.011 0.000 0.264 23 P C -0.176 177.135 177.300 0.019 0.000 1.193 23 P CA 0.074 63.178 63.100 0.007 0.000 0.763 23 P CB 0.406 32.103 31.700 -0.004 0.000 0.810 24 G N 1.857 110.674 108.800 0.029 0.000 2.429 24 G HA2 -0.038 3.919 3.960 -0.006 0.000 0.300 24 G HA3 -0.038 3.923 3.960 0.001 0.000 0.300 24 G C 0.038 174.939 174.900 0.001 0.000 1.598 24 G CA -0.260 44.844 45.100 0.007 0.000 0.863 24 G HN -0.084 8.227 8.290 0.036 0.000 0.614 25 T N -0.668 113.868 114.554 -0.030 0.000 2.777 25 T HA -0.326 4.021 4.350 -0.006 0.000 0.266 25 T C 1.718 176.388 174.700 -0.049 0.000 1.040 25 T CA 2.091 64.175 62.100 -0.027 0.000 1.141 25 T CB 0.292 69.144 68.868 -0.027 0.000 0.868 25 T HN 0.083 8.300 8.240 -0.039 0.000 0.444 26 V N 0.900 120.729 119.914 -0.141 0.000 2.255 26 V HA -0.442 3.719 4.120 -0.173 -0.144 0.247 26 V C 1.973 177.989 176.094 -0.130 0.000 1.051 26 V CA 3.111 65.269 62.300 -0.236 0.000 1.018 26 V CB -0.146 31.364 31.823 -0.522 0.000 0.641 26 V HN -0.462 7.627 8.190 -0.169 0.000 0.445 27 F N -2.097 117.798 119.950 -0.092 0.000 2.234 27 F HA -0.272 4.190 4.527 -0.108 0.000 0.299 27 F C 1.116 176.898 175.800 -0.030 0.000 1.087 27 F CA 2.720 60.667 58.000 -0.087 0.000 1.340 27 F CB -1.252 37.673 39.000 -0.125 0.000 1.031 27 F HN -0.444 7.769 8.300 -0.145 0.000 0.500 28 A N -1.210 121.700 122.820 0.149 0.000 2.014 28 A HA -0.078 4.308 4.320 0.109 0.000 0.218 28 A C 1.042 178.660 177.584 0.057 0.000 1.163 28 A CA 2.208 54.300 52.037 0.092 0.000 0.652 28 A CB -0.419 18.614 19.000 0.054 0.000 0.808 28 A HN -0.573 7.647 8.150 0.116 0.000 0.449 29 E N -4.679 115.542 120.200 0.035 0.000 2.481 29 E HA -0.056 4.303 4.350 0.014 0.000 0.195 29 E C 1.021 177.610 176.600 -0.019 0.000 1.047 29 E CA 1.578 57.986 56.400 0.014 0.000 0.867 29 E CB 0.303 30.014 29.700 0.018 0.000 0.858 29 E HN -0.407 7.852 8.360 0.033 0.121 0.513 30 T N -0.252 114.262 114.554 -0.067 0.000 3.056 30 T HA 0.148 4.526 4.350 -0.232 -0.168 0.241 30 T C -0.611 173.827 174.700 -0.437 0.000 1.006 30 T CA 2.427 64.335 62.100 -0.322 0.000 1.115 30 T CB 2.177 70.752 68.868 -0.489 0.000 0.939 30 T HN -0.684 7.359 8.240 -0.016 0.187 0.462 31 F N -2.569 117.481 119.950 0.166 0.000 2.620 31 F HA 0.544 5.240 4.527 0.104 -0.107 0.320 31 F C -0.235 175.597 175.800 0.054 0.000 1.069 31 F CA -2.417 55.645 58.000 0.104 0.000 0.953 31 F CB 3.239 42.288 39.000 0.082 0.000 1.322 31 F HN -0.414 7.926 8.300 0.066 0.000 0.479 32 T N -1.371 113.323 114.554 0.233 0.000 2.849 32 T HA 0.458 4.868 4.350 0.101 0.000 0.284 32 T C -0.485 174.262 174.700 0.079 0.000 1.004 32 T CA -2.802 59.369 62.100 0.117 0.000 1.021 32 T CB 0.248 69.164 68.868 0.080 0.000 1.013 32 T HN 0.228 8.910 8.240 0.253 -0.290 0.527 33 P HA -0.174 4.249 4.420 0.004 0.000 0.216 33 P C 1.610 178.903 177.300 -0.011 0.000 1.150 33 P CA 2.918 66.023 63.100 0.009 0.000 0.837 33 P CB -0.176 31.527 31.700 0.004 0.000 0.786 34 G N -3.189 105.609 108.800 -0.003 0.000 2.402 34 G HA2 -0.200 3.744 3.960 -0.025 0.000 0.216 34 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.216 34 G C 1.568 176.450 174.900 -0.031 0.000 1.162 34 G CA 1.624 46.714 45.100 -0.017 0.000 0.777 34 G HN 0.226 8.521 8.290 0.008 0.000 0.539 35 E N 2.150 122.342 120.200 -0.014 0.000 2.077 35 E HA -0.381 3.937 4.350 -0.053 0.000 0.193 35 E C 2.623 179.152 176.600 -0.119 0.000 0.989 35 E CA 3.044 59.417 56.400 -0.046 0.000 0.800 35 E CB -0.055 29.653 29.700 0.013 0.000 0.746 35 E HN -0.514 7.854 8.360 0.014 0.000 0.452 36 R N -1.976 118.459 120.500 -0.108 0.000 2.090 36 R HA -0.242 3.917 4.340 -0.302 0.000 0.228 36 R C 2.591 178.777 176.300 -0.191 0.000 1.110 36 R CA 2.868 58.847 56.100 -0.203 0.000 0.973 36 R CB -0.097 30.104 30.300 -0.166 0.000 0.869 36 R HN -0.270 7.969 8.270 -0.053 0.000 0.440 37 R N -0.983 119.444 120.500 -0.122 0.000 2.083 37 R HA -0.265 4.158 4.340 -0.115 -0.152 0.237 37 R C 2.966 179.204 176.300 -0.104 0.000 1.137 37 R CA 3.267 59.304 56.100 -0.105 0.000 0.951 37 R CB -0.189 30.069 30.300 -0.070 0.000 0.851 37 R HN -0.301 7.913 8.270 -0.094 0.000 0.434 38 D N -0.353 119.991 120.400 -0.093 0.000 2.117 38 D HA -0.175 4.425 4.640 -0.066 0.000 0.197 38 D C 1.820 178.064 176.300 -0.093 0.000 0.987 38 D CA 2.909 56.862 54.000 -0.079 0.000 0.829 38 D CB -0.439 40.322 40.800 -0.065 0.000 0.961 38 D HN -0.475 7.843 8.370 -0.087 0.000 0.460 39 A N -2.176 120.564 122.820 -0.133 0.000 2.206 39 A HA 0.084 4.434 4.320 -0.080 -0.077 0.211 39 A C -0.004 177.482 177.584 -0.163 0.000 1.158 39 A CA 1.047 53.005 52.037 -0.131 0.000 0.761 39 A CB -0.447 18.454 19.000 -0.165 0.000 0.801 39 A HN -0.362 7.693 8.150 -0.158 0.000 0.473 40 A N -3.093 119.618 122.820 -0.181 0.000 2.167 40 A HA -0.035 4.346 4.320 -0.234 -0.201 0.214 40 A C -0.463 177.053 177.584 -0.113 0.000 1.151 40 A CA 0.215 52.143 52.037 -0.182 0.000 0.735 40 A CB 0.291 19.187 19.000 -0.173 0.000 0.802 40 A HN -0.766 7.122 8.150 -0.168 0.161 0.467 41 D N -0.543 119.807 120.400 -0.084 0.000 2.380 41 D HA 0.045 4.653 4.640 -0.052 0.000 0.230 41 D C 0.412 176.688 176.300 -0.039 0.000 1.154 41 D CA -1.166 52.801 54.000 -0.054 0.000 0.859 41 D CB 0.535 41.308 40.800 -0.045 0.000 1.045 41 D HN -0.855 7.422 8.370 -0.086 0.041 0.495 42 K N 6.062 126.444 120.400 -0.030 0.000 2.360 42 K HA -0.266 4.052 4.320 -0.003 0.000 0.201 42 K C 0.503 177.098 176.600 -0.009 0.000 1.046 42 K CA 2.087 58.366 56.287 -0.012 0.000 0.945 42 K CB -0.715 31.782 32.500 -0.006 0.000 0.750 42 K HN 0.316 8.546 8.250 -0.033 0.000 0.464 43 S N -1.931 113.761 115.700 -0.012 0.000 2.593 43 S HA 0.025 4.492 4.470 -0.004 0.000 0.217 43 S C 0.149 174.745 174.600 -0.007 0.000 0.966 43 S CA 0.298 58.493 58.200 -0.007 0.000 0.914 43 S CB 0.482 63.678 63.200 -0.006 0.000 0.776 43 S HN -0.380 8.132 8.310 -0.016 -0.211 0.523 44 S N 1.428 117.121 115.700 -0.013 0.000 2.632 44 S HA 0.173 4.643 4.470 -0.001 0.000 0.271 44 S C 1.256 175.856 174.600 -0.001 0.000 1.260 44 S CA -1.022 57.174 58.200 -0.007 0.000 1.010 44 S CB 1.867 65.058 63.200 -0.016 0.000 0.965 44 S HN -0.435 7.803 8.310 -0.017 0.062 0.534 45 S N 3.970 119.689 115.700 0.032 0.000 2.382 45 S HA -0.413 4.101 4.470 0.074 0.000 0.228 45 S C 1.900 176.583 174.600 0.139 0.000 1.027 45 S CA 3.274 61.537 58.200 0.106 0.000 0.991 45 S CB -0.505 62.785 63.200 0.150 0.000 0.823 45 S HN 0.654 8.983 8.310 0.032 0.000 0.469 46 A N 1.653 124.504 122.820 0.051 0.000 1.908 46 A HA -0.304 4.034 4.320 0.029 0.000 0.218 46 A C 1.516 179.088 177.584 -0.020 0.000 1.181 46 A CA 2.666 54.709 52.037 0.010 0.000 0.627 46 A CB -0.747 18.233 19.000 -0.034 0.000 0.818 46 A HN 0.141 8.300 8.150 0.026 0.007 0.445 47 A N -1.683 121.123 122.820 -0.024 0.000 1.877 47 A HA -0.377 3.986 4.320 0.072 0.000 0.216 47 A C 2.165 179.692 177.584 -0.095 0.000 1.186 47 A CA 2.949 54.989 52.037 0.004 0.000 0.620 47 A CB -0.662 18.345 19.000 0.011 0.000 0.822 47 A HN -0.376 7.761 8.150 -0.022 0.000 0.443 48 R N -2.551 117.831 120.500 -0.196 0.000 2.073 48 R HA -0.400 3.717 4.340 -0.371 0.000 0.234 48 R C 2.751 178.666 176.300 -0.642 0.000 1.134 48 R CA 3.746 59.572 56.100 -0.457 0.000 0.952 48 R CB 0.069 30.012 30.300 -0.595 0.000 0.850 48 R HN -0.688 7.491 8.270 -0.153 0.000 0.433 49 H N -0.697 118.158 119.070 -0.358 0.000 2.363 49 H HA -0.171 4.197 4.556 -0.315 0.000 0.301 49 H C 2.438 177.649 175.328 -0.196 0.000 1.074 49 H CA 4.053 59.944 56.048 -0.263 0.000 1.354 49 H CB 0.129 29.807 29.762 -0.141 0.000 1.397 49 H HN -0.312 7.831 8.280 -0.228 0.000 0.516 50 L N -1.768 119.383 121.223 -0.120 0.000 2.141 50 L HA -0.332 3.910 4.340 -0.163 0.000 0.209 50 L C 1.800 178.409 176.870 -0.436 0.000 1.094 50 L CA 1.925 56.615 54.840 -0.250 0.000 0.763 50 L CB -1.811 40.023 42.059 -0.375 0.000 0.908 50 L HN -0.017 8.152 8.230 -0.101 0.000 0.437 51 A N -0.839 121.547 122.820 -0.725 0.000 1.933 51 A HA -0.425 2.710 4.320 -1.975 0.000 0.218 51 A C 1.272 178.646 177.584 -0.351 0.000 1.175 51 A CA 3.079 54.482 52.037 -1.056 0.000 0.628 51 A CB -0.886 17.667 19.000 -0.745 0.000 0.814 51 A HN -0.096 7.733 8.150 -0.535 0.000 0.444 52 A N -1.900 120.800 122.820 -0.199 0.000 1.929 52 A HA -0.293 4.018 4.320 -0.015 0.000 0.216 52 A C 1.935 179.558 177.584 0.065 0.000 1.176 52 A CA 2.616 54.635 52.037 -0.030 0.000 0.628 52 A CB -0.532 18.478 19.000 0.017 0.000 0.816 52 A HN -0.524 7.476 8.150 -0.249 0.000 0.444 53 R N -1.573 119.000 120.500 0.121 0.000 2.096 53 R HA -0.326 4.127 4.340 0.189 0.000 0.235 53 R C 1.903 178.409 176.300 0.342 0.000 1.127 53 R CA 3.285 59.535 56.100 0.249 0.000 0.968 53 R CB -0.145 30.377 30.300 0.370 0.000 0.861 53 R HN -0.606 7.712 8.270 0.080 0.000 0.440 54 W N 0.190 121.611 121.300 0.202 0.000 2.381 54 W HA -0.337 4.545 4.660 0.370 0.000 0.301 54 W C 0.877 177.477 176.519 0.135 0.000 1.205 54 W CA 2.665 60.174 57.345 0.273 0.000 1.285 54 W CB 0.427 30.070 29.460 0.306 0.000 1.133 54 W HN -0.149 8.288 8.180 0.427 0.000 0.521 55 A N -1.259 121.597 122.820 0.060 0.000 1.908 55 A HA -0.314 4.125 4.320 -0.098 -0.178 0.218 55 A C 1.867 179.403 177.584 -0.081 0.000 1.181 55 A CA 2.890 54.901 52.037 -0.044 0.000 0.627 55 A CB -1.013 17.999 19.000 0.020 0.000 0.818 55 A HN -0.024 8.203 8.150 0.128 0.000 0.445 56 A N -1.595 121.214 122.820 -0.019 0.000 1.873 56 A HA -0.381 3.932 4.320 -0.011 0.000 0.215 56 A C 1.470 179.011 177.584 -0.071 0.000 1.186 56 A CA 3.066 55.095 52.037 -0.015 0.000 0.616 56 A CB -0.726 18.297 19.000 0.038 0.000 0.823 56 A HN -0.270 7.891 8.150 0.028 0.005 0.442 57 K N -1.303 119.031 120.400 -0.111 0.000 2.057 57 K HA -0.354 3.889 4.320 -0.129 0.000 0.207 57 K C 2.190 178.614 176.600 -0.293 0.000 1.049 57 K CA 3.400 59.575 56.287 -0.187 0.000 0.931 57 K CB -0.112 32.271 32.500 -0.195 0.000 0.714 57 K HN -0.452 7.756 8.250 -0.070 0.000 0.440 58 E N -1.277 118.659 120.200 -0.439 0.000 2.110 58 E HA -0.321 3.792 4.350 -0.396 0.000 0.193 58 E C 2.441 178.934 176.600 -0.177 0.000 0.988 58 E CA 2.948 59.115 56.400 -0.389 0.000 0.804 58 E CB -0.405 29.016 29.700 -0.465 0.000 0.745 58 E HN -0.174 7.875 8.360 -0.518 0.000 0.458 59 A N -0.068 122.676 122.820 -0.126 0.000 1.902 59 A HA -0.278 4.020 4.320 -0.036 0.000 0.217 59 A C 2.035 179.605 177.584 -0.023 0.000 1.181 59 A CA 3.240 55.247 52.037 -0.049 0.000 0.623 59 A CB -0.622 18.363 19.000 -0.024 0.000 0.818 59 A HN -0.103 7.963 8.150 -0.140 0.000 0.443 60 V N -0.873 119.017 119.914 -0.040 0.000 2.295 60 V HA -0.604 3.529 4.120 0.022 0.000 0.246 60 V C 2.111 178.214 176.094 0.015 0.000 1.049 60 V CA 4.683 66.977 62.300 -0.011 0.000 1.024 60 V CB -0.007 31.791 31.823 -0.041 0.000 0.648 60 V HN -0.401 7.751 8.190 -0.063 0.000 0.447 61 I N -0.671 119.865 120.570 -0.057 0.000 2.286 61 I HA -0.591 3.564 4.170 -0.024 0.000 0.248 61 I C 1.842 178.018 176.117 0.099 0.000 1.115 61 I CA 4.221 65.499 61.300 -0.036 0.000 1.392 61 I CB -0.450 37.440 38.000 -0.184 0.000 1.065 61 I HN -0.306 7.836 8.210 -0.113 0.000 0.418 62 K N -0.706 119.721 120.400 0.045 0.000 2.057 62 K HA -0.352 4.016 4.320 0.079 0.000 0.206 62 K C 2.314 178.967 176.600 0.088 0.000 1.050 62 K CA 3.525 59.851 56.287 0.064 0.000 0.935 62 K CB -0.323 32.193 32.500 0.026 0.000 0.715 62 K HN -0.189 8.060 8.250 -0.001 0.000 0.439 63 A N -0.423 122.451 122.820 0.089 0.000 1.933 63 A HA -0.173 4.337 4.320 0.062 -0.153 0.218 63 A C 1.831 179.495 177.584 0.134 0.000 1.175 63 A CA 2.796 54.889 52.037 0.092 0.000 0.628 63 A CB -0.543 18.509 19.000 0.088 0.000 0.814 63 A HN -0.280 7.915 8.150 0.074 0.000 0.444 64 W N -0.948 120.353 121.300 0.002 0.000 2.388 64 W HA -0.261 4.442 4.660 0.072 0.000 0.294 64 W C 1.992 178.531 176.519 0.034 0.000 1.212 64 W CA 3.355 60.715 57.345 0.026 0.000 1.271 64 W CB 0.301 29.745 29.460 -0.028 0.000 1.126 64 W HN -0.026 8.266 8.180 0.321 0.080 0.535 65 S N -0.964 114.884 115.700 0.247 0.000 2.447 65 S HA -0.209 4.251 4.470 -0.017 0.000 0.233 65 S C 1.292 175.835 174.600 -0.095 0.000 1.006 65 S CA 2.895 61.142 58.200 0.079 0.000 0.957 65 S CB -0.331 62.981 63.200 0.188 0.000 0.773 65 S HN -0.098 8.326 8.310 0.330 0.085 0.507 66 S N -0.903 114.760 115.700 -0.061 0.000 2.558 66 S HA 0.002 4.430 4.470 -0.069 0.000 0.217 66 S C 0.386 174.909 174.600 -0.128 0.000 0.975 66 S CA 0.770 58.927 58.200 -0.072 0.000 0.912 66 S CB 0.496 63.682 63.200 -0.024 0.000 0.776 66 S HN -0.474 7.798 8.310 -0.012 0.031 0.526 67 S N 2.353 117.928 115.700 -0.207 0.000 2.730 67 S HA 0.252 4.621 4.470 -0.168 0.000 0.284 67 S C 1.296 175.688 174.600 -0.347 0.000 1.153 67 S CA -0.910 57.155 58.200 -0.225 0.000 0.995 67 S CB 2.729 65.856 63.200 -0.121 0.000 1.058 67 S HN -0.593 7.382 8.310 -0.267 0.175 0.552 68 R N -0.690 119.567 120.500 -0.404 0.000 2.285 68 R HA -0.134 4.000 4.340 -0.343 0.000 0.213 68 R C 1.412 177.389 176.300 -0.537 0.000 1.068 68 R CA 2.205 58.032 56.100 -0.455 0.000 1.004 68 R CB -0.831 29.177 30.300 -0.487 0.000 0.873 68 R HN 0.545 8.574 8.270 -0.401 0.000 0.467 69 F N -0.777 118.912 119.950 -0.436 0.000 2.502 69 F HA -0.141 4.216 4.527 -0.284 0.000 0.298 69 F C -0.036 175.345 175.800 -0.697 0.000 1.111 69 F CA 1.726 59.440 58.000 -0.476 0.000 1.445 69 F CB -0.220 38.523 39.000 -0.427 0.000 1.081 69 F HN -0.680 7.257 8.300 -0.516 0.053 0.558 70 S N -0.414 114.789 115.700 -0.828 0.000 2.430 70 S HA 0.011 4.051 4.470 -0.717 0.000 0.289 70 S C 0.244 174.671 174.600 -0.288 0.000 1.143 70 S CA -0.390 57.358 58.200 -0.752 0.000 1.067 70 S CB 0.351 63.044 63.200 -0.844 0.000 0.964 70 S HN -0.687 7.118 8.310 -0.789 0.031 0.485 71 K N 6.118 126.445 120.400 -0.121 0.000 2.323 71 K HA 0.086 4.345 4.320 -0.102 0.000 0.197 71 K C 0.560 177.139 176.600 -0.035 0.000 1.043 71 K CA 0.431 56.675 56.287 -0.072 0.000 0.997 71 K CB 0.520 33.000 32.500 -0.033 0.000 0.807 71 K HN 0.464 8.685 8.250 -0.048 0.000 0.497 72 R N -1.971 118.530 120.500 0.002 0.000 2.854 72 R HA 0.401 4.743 4.340 0.003 0.000 0.271 72 R C -2.044 174.275 176.300 0.030 0.000 0.994 72 R CA -2.387 53.724 56.100 0.019 0.000 0.945 72 R CB 0.574 30.898 30.300 0.042 0.000 1.194 72 R HN -0.587 7.698 8.270 0.025 0.000 0.476 73 P HA -0.148 4.286 4.420 0.024 0.000 0.215 73 P C -0.386 176.953 177.300 0.064 0.000 1.153 73 P CA 0.605 63.725 63.100 0.033 0.000 0.853 73 P CB 0.377 32.091 31.700 0.024 0.000 0.788 74 A N -0.692 122.168 122.820 0.066 0.000 2.401 74 A HA 0.014 4.380 4.320 0.077 0.000 0.259 74 A C -0.220 177.432 177.584 0.113 0.000 1.103 74 A CA -0.477 51.607 52.037 0.078 0.000 0.789 74 A CB 0.781 19.816 19.000 0.059 0.000 1.035 74 A HN -0.444 7.739 8.150 0.056 0.000 0.491 75 L N 2.836 124.129 121.223 0.117 0.000 2.514 75 L HA -0.037 4.422 4.340 0.199 0.000 0.280 75 L C -0.998 175.910 176.870 0.063 0.000 1.223 75 L CA -1.278 53.629 54.840 0.111 0.000 0.864 75 L CB -0.325 41.761 42.059 0.044 0.000 1.118 75 L HN 0.162 8.455 8.230 0.105 0.000 0.494 76 P HA 0.090 4.536 4.420 0.043 0.000 0.275 76 P C -0.623 176.655 177.300 -0.037 0.000 1.228 76 P CA -0.707 62.398 63.100 0.007 0.000 0.786 76 P CB 0.701 32.401 31.700 0.000 0.000 0.927 77 E N 4.727 124.924 120.200 -0.005 0.000 2.608 77 E HA -0.310 4.045 4.350 0.008 0.000 0.259 77 E C 0.975 177.554 176.600 -0.034 0.000 0.951 77 E CA 1.464 57.861 56.400 -0.005 0.000 0.945 77 E CB -0.112 29.592 29.700 0.007 0.000 0.916 77 E HN 0.259 8.626 8.360 0.011 0.000 0.477 78 G N 4.864 113.648 108.800 -0.026 0.000 2.175 78 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.244 78 G HA3 -0.314 3.616 3.960 -0.051 0.000 0.244 78 G C 0.137 174.970 174.900 -0.111 0.000 0.982 78 G CA 0.096 45.169 45.100 -0.046 0.000 0.641 78 G HN 0.441 8.733 8.290 0.003 0.000 0.527 79 I N 0.629 121.081 120.570 -0.196 0.000 2.454 79 I HA -0.512 3.422 4.170 -0.393 0.000 0.254 79 I C 0.034 175.912 176.117 -0.398 0.000 1.156 79 I CA 2.797 63.860 61.300 -0.396 0.000 1.433 79 I CB 0.291 37.934 38.000 -0.595 0.000 1.082 79 I HN -0.876 7.192 8.210 -0.166 0.042 0.432 80 H N -3.508 115.476 119.070 -0.144 0.000 2.529 80 H HA -0.081 4.398 4.556 -0.128 0.000 0.277 80 H C 1.920 177.194 175.328 -0.090 0.000 0.999 80 H CA 3.288 59.271 56.048 -0.108 0.000 1.256 80 H CB -0.583 29.142 29.762 -0.061 0.000 1.402 80 H HN 0.211 8.446 8.280 -0.050 0.015 0.566 81 R N -1.064 119.437 120.500 0.002 0.000 2.140 81 R HA -0.020 4.315 4.340 -0.009 0.000 0.213 81 R C 1.042 177.303 176.300 -0.064 0.000 1.059 81 R CA 2.286 58.373 56.100 -0.023 0.000 1.000 81 R CB 0.084 30.373 30.300 -0.018 0.000 0.910 81 R HN -0.443 7.697 8.270 -0.007 0.125 0.455 82 D N -2.057 118.276 120.400 -0.112 0.000 2.348 82 D HA 0.095 4.675 4.640 -0.100 0.000 0.211 82 D C -0.769 175.438 176.300 -0.154 0.000 0.998 82 D CA 1.757 55.677 54.000 -0.133 0.000 0.873 82 D CB 1.098 41.797 40.800 -0.169 0.000 0.925 82 D HN -0.237 7.947 8.370 -0.136 0.104 0.524 83 I N -1.408 119.060 120.570 -0.171 0.000 2.439 83 I HA 0.252 4.457 4.170 -0.142 -0.120 0.285 83 I C -2.512 173.539 176.117 -0.110 0.000 1.021 83 I CA -0.741 60.461 61.300 -0.163 0.000 1.091 83 I CB 2.261 40.120 38.000 -0.236 0.000 1.242 83 I HN -0.761 7.309 8.210 -0.173 0.037 0.439 84 E N 5.713 125.869 120.200 -0.073 0.000 2.288 84 E HA 0.467 4.790 4.350 -0.045 0.000 0.268 84 E C -2.248 174.342 176.600 -0.016 0.000 0.885 84 E CA -2.261 54.115 56.400 -0.041 0.000 0.767 84 E CB 4.545 34.230 29.700 -0.026 0.000 1.220 84 E HN 0.331 8.649 8.360 -0.070 0.000 0.427 85 V N 3.390 123.315 119.914 0.018 0.000 2.443 85 V HA 0.788 5.120 4.120 0.034 -0.191 0.293 85 V C -0.763 175.390 176.094 0.098 0.000 1.021 85 V CA -1.303 61.026 62.300 0.049 0.000 0.848 85 V CB 1.328 33.181 31.823 0.051 0.000 0.998 85 V HN 0.407 8.613 8.190 0.027 0.000 0.424 86 V N 3.375 123.341 119.914 0.087 0.000 3.177 86 V HA 0.713 4.918 4.120 0.141 0.000 0.319 86 V C -1.858 174.298 176.094 0.103 0.000 1.125 86 V CA -2.910 59.455 62.300 0.108 0.000 1.029 86 V CB 2.267 34.141 31.823 0.084 0.000 1.119 86 V HN 0.433 8.662 8.190 0.066 0.000 0.452 87 T N -3.149 111.467 114.554 0.104 0.000 2.887 87 T HA 0.634 5.249 4.350 0.106 -0.202 0.288 87 T C -0.189 174.562 174.700 0.086 0.000 1.021 87 T CA -2.531 59.630 62.100 0.101 0.000 1.000 87 T CB 2.370 71.304 68.868 0.109 0.000 1.034 87 T HN -0.139 8.163 8.240 0.103 0.000 0.467 88 D N 1.802 122.267 120.400 0.110 0.000 2.447 88 D HA 0.040 4.728 4.640 0.080 0.000 0.265 88 D C 1.374 177.712 176.300 0.063 0.000 1.250 88 D CA -1.374 52.693 54.000 0.112 0.000 1.046 88 D CB 0.624 41.540 40.800 0.193 0.000 1.095 88 D HN 0.103 8.551 8.370 0.129 0.000 0.555 89 M N -1.561 118.023 119.600 -0.026 0.000 2.700 89 M HA -0.150 4.226 4.480 -0.174 0.000 0.249 89 M C -0.578 175.498 176.300 -0.373 0.000 1.082 89 M CA 1.961 57.118 55.300 -0.237 0.000 1.077 89 M CB -0.374 32.009 32.600 -0.361 0.000 1.477 89 M HN 0.250 8.542 8.290 0.004 0.000 0.529 90 W N -2.774 118.533 121.300 0.012 0.000 3.127 90 W HA 0.127 4.797 4.660 0.016 0.000 0.344 90 W C 0.321 176.861 176.519 0.035 0.000 1.151 90 W CA 0.018 57.375 57.345 0.020 0.000 1.765 90 W CB 0.187 29.660 29.460 0.021 0.000 1.085 90 W HN -0.284 8.238 8.180 0.232 -0.202 0.596 91 G N -1.038 107.877 108.800 0.192 0.000 2.179 91 G HA2 -0.489 3.555 3.960 0.139 0.000 0.260 91 G HA3 -0.489 3.586 3.960 0.191 0.000 0.260 91 G C -0.668 174.337 174.900 0.176 0.000 0.977 91 G CA 0.216 45.420 45.100 0.173 0.000 0.641 91 G HN -0.317 8.055 8.290 0.137 0.000 0.533 92 R N 1.085 121.697 120.500 0.186 0.000 2.347 92 R HA 0.274 4.690 4.340 0.127 0.000 0.304 92 R C -2.329 174.042 176.300 0.119 0.000 1.072 92 R CA -2.353 53.831 56.100 0.141 0.000 0.980 92 R CB 0.019 30.396 30.300 0.128 0.000 0.986 92 R HN -0.653 7.920 8.270 0.230 -0.165 0.448 93 P HA 0.456 5.140 4.420 0.096 -0.207 0.278 93 P C -0.507 176.835 177.300 0.069 0.000 1.238 93 P CA -0.902 62.250 63.100 0.088 0.000 0.794 93 P CB 0.872 32.621 31.700 0.081 0.000 0.955 94 K N 1.281 121.718 120.400 0.061 0.000 2.427 94 K HA 0.352 4.693 4.320 0.034 0.000 0.252 94 K C -1.130 175.486 176.600 0.026 0.000 0.931 94 K CA -2.313 53.998 56.287 0.040 0.000 0.793 94 K CB 3.300 35.825 32.500 0.043 0.000 1.211 94 K HN 0.641 8.931 8.250 0.067 0.000 0.426 95 V N 3.727 123.644 119.914 0.006 0.000 2.465 95 V HA 0.467 4.740 4.120 -0.007 -0.157 0.279 95 V C 0.020 176.103 176.094 -0.020 0.000 1.045 95 V CA -0.564 61.729 62.300 -0.012 0.000 0.938 95 V CB 0.578 32.384 31.823 -0.028 0.000 0.986 95 V HN 0.379 8.569 8.190 0.000 0.000 0.467 96 R N 7.703 128.189 120.500 -0.024 0.000 2.480 96 R HA 0.402 4.725 4.340 -0.029 0.000 0.306 96 R C -1.810 174.460 176.300 -0.050 0.000 0.958 96 R CA -1.480 54.602 56.100 -0.029 0.000 0.861 96 R CB 2.211 32.502 30.300 -0.015 0.000 1.171 96 R HN 0.298 8.554 8.270 -0.023 0.000 0.445 97 L N 4.062 125.250 121.223 -0.058 0.000 2.330 97 L HA 0.997 5.503 4.340 -0.091 -0.220 0.271 97 L C -0.077 176.753 176.870 -0.066 0.000 1.013 97 L CA -1.347 53.447 54.840 -0.077 0.000 0.816 97 L CB 2.314 44.321 42.059 -0.086 0.000 1.287 97 L HN 0.314 8.513 8.230 -0.052 0.000 0.435 98 S N 2.369 118.024 115.700 -0.075 0.000 2.776 98 S HA 0.256 4.693 4.470 -0.056 0.000 0.292 98 S C -0.168 174.392 174.600 -0.068 0.000 1.187 98 S CA -1.250 56.913 58.200 -0.062 0.000 0.834 98 S CB 2.008 65.179 63.200 -0.049 0.000 1.199 98 S HN 0.312 8.568 8.310 -0.090 0.000 0.514 99 G N 0.444 109.211 108.800 -0.054 0.000 2.574 99 G HA2 -0.350 3.586 3.960 -0.040 0.000 0.282 99 G HA3 -0.350 3.862 3.960 -0.049 -0.281 0.282 99 G C 0.918 175.789 174.900 -0.049 0.000 1.257 99 G CA 0.837 45.908 45.100 -0.048 0.000 0.956 99 G HN 0.274 8.535 8.290 -0.047 0.000 0.560 100 E N 1.941 122.128 120.200 -0.021 0.000 2.110 100 E HA -0.246 4.088 4.350 -0.026 0.000 0.193 100 E C 1.788 178.443 176.600 0.093 0.000 0.988 100 E CA 2.375 58.798 56.400 0.038 0.000 0.804 100 E CB -0.176 29.610 29.700 0.144 0.000 0.745 100 E HN -0.052 8.393 8.360 -0.017 -0.096 0.458 101 I N -0.149 120.422 120.570 0.000 0.000 2.179 101 I HA -0.435 3.755 4.170 0.033 0.000 0.242 101 I C 2.039 178.123 176.117 -0.055 0.000 1.088 101 I CA 1.735 63.006 61.300 -0.049 0.000 1.357 101 I CB -1.210 36.655 38.000 -0.225 0.000 1.051 101 I HN -0.887 7.445 8.210 -0.055 -0.155 0.409 102 A N -0.811 121.961 122.820 -0.079 0.000 1.908 102 A HA -0.394 3.874 4.320 -0.085 0.000 0.218 102 A C 1.022 178.550 177.584 -0.092 0.000 1.181 102 A CA 3.099 55.086 52.037 -0.083 0.000 0.627 102 A CB -0.704 18.252 19.000 -0.073 0.000 0.818 102 A HN -0.505 7.596 8.150 -0.082 0.000 0.445 103 K N -3.881 116.444 120.400 -0.125 0.000 2.032 103 K HA -0.378 3.852 4.320 -0.151 0.000 0.209 103 K C 3.085 179.556 176.600 -0.215 0.000 1.048 103 K CA 3.166 59.331 56.287 -0.203 0.000 0.927 103 K CB 0.030 32.336 32.500 -0.324 0.000 0.712 103 K HN -0.745 7.434 8.250 -0.118 0.000 0.441 104 H N -2.696 116.350 119.070 -0.040 0.000 2.502 104 H HA -0.121 4.449 4.556 0.023 0.000 0.283 104 H C 1.518 176.725 175.328 -0.202 0.000 1.015 104 H CA 2.524 58.548 56.048 -0.040 0.000 1.298 104 H CB 0.460 30.243 29.762 0.034 0.000 1.411 104 H HN -0.398 7.828 8.280 -0.091 0.000 0.556 105 L N -3.241 117.897 121.223 -0.142 0.000 2.818 105 L HA 0.185 4.288 4.340 -0.395 0.000 0.243 105 L C 0.068 176.869 176.870 -0.115 0.000 1.185 105 L CA -1.090 53.602 54.840 -0.247 0.000 0.988 105 L CB -0.657 41.258 42.059 -0.239 0.000 1.292 105 L HN -0.259 7.884 8.230 -0.096 0.030 0.519 106 E N 1.965 122.123 120.200 -0.070 0.000 2.209 106 E HA -0.277 4.043 4.350 -0.051 0.000 0.196 106 E C 0.210 176.797 176.600 -0.022 0.000 0.993 106 E CA 2.630 59.003 56.400 -0.044 0.000 0.819 106 E CB -0.094 29.584 29.700 -0.036 0.000 0.745 106 E HN -0.626 7.634 8.360 -0.066 0.061 0.477 107 D N -2.624 117.776 120.400 0.000 0.000 2.501 107 D HA 0.179 4.827 4.640 0.014 0.000 0.226 107 D C -1.058 175.266 176.300 0.040 0.000 1.198 107 D CA -0.210 53.806 54.000 0.026 0.000 0.830 107 D CB 0.214 41.046 40.800 0.053 0.000 1.014 107 D HN 0.234 8.577 8.370 0.004 0.029 0.496 108 V N -5.644 114.275 119.914 0.009 0.000 2.960 108 V HA 0.477 4.624 4.120 0.045 0.000 0.315 108 V C -1.210 174.866 176.094 -0.030 0.000 1.087 108 V CA -2.724 59.588 62.300 0.021 0.000 0.982 108 V CB 2.818 34.678 31.823 0.062 0.000 1.039 108 V HN -0.630 7.546 8.190 -0.024 0.000 0.437 109 T N 4.542 119.069 114.554 -0.043 0.000 2.867 109 T HA 0.295 4.561 4.350 -0.141 0.000 0.282 109 T C -1.315 173.269 174.700 -0.194 0.000 1.000 109 T CA -0.374 61.637 62.100 -0.149 0.000 1.042 109 T CB 1.686 70.427 68.868 -0.211 0.000 0.973 109 T HN 0.405 8.638 8.240 -0.010 0.000 0.465 110 I N 3.881 124.308 120.570 -0.238 0.000 2.382 110 I HA 0.221 4.463 4.170 -0.099 -0.131 0.286 110 I C -0.994 174.981 176.117 -0.237 0.000 1.002 110 I CA -1.157 60.044 61.300 -0.165 0.000 1.135 110 I CB 1.285 39.243 38.000 -0.070 0.000 1.288 110 I HN 0.313 8.387 8.210 -0.227 0.000 0.448 111 H N 7.999 127.081 119.070 0.020 0.000 2.473 111 H HA 0.344 4.910 4.556 0.016 0.000 0.327 111 H C -1.664 173.675 175.328 0.017 0.000 1.105 111 H CA -0.982 55.076 56.048 0.017 0.000 1.280 111 H CB 1.980 31.752 29.762 0.017 0.000 1.450 111 H HN 0.393 8.693 8.280 0.032 0.000 0.492 112 V N 2.977 122.967 119.914 0.126 0.000 2.971 112 V HA 0.611 4.974 4.120 0.081 -0.195 0.309 112 V C -2.137 174.001 176.094 0.074 0.000 1.130 112 V CA -2.367 59.982 62.300 0.081 0.000 0.964 112 V CB 3.567 35.420 31.823 0.050 0.000 1.029 112 V HN 0.228 8.491 8.190 0.122 0.000 0.427 113 S N 6.289 122.025 115.700 0.060 0.000 2.541 113 S HA 0.424 4.930 4.470 0.061 0.000 0.280 113 S C -2.345 172.286 174.600 0.053 0.000 1.112 113 S CA -1.903 56.330 58.200 0.055 0.000 0.925 113 S CB 1.955 65.182 63.200 0.044 0.000 1.067 113 S HN 0.191 8.533 8.310 0.055 0.000 0.479 114 L N -0.668 120.593 121.223 0.063 0.000 2.327 114 L HA 1.140 5.657 4.340 0.057 -0.143 0.258 114 L C -0.979 175.936 176.870 0.074 0.000 1.024 114 L CA -1.853 53.028 54.840 0.070 0.000 0.825 114 L CB 3.720 45.830 42.059 0.086 0.000 1.386 114 L HN 0.026 8.298 8.230 0.069 0.000 0.417 115 T N -1.742 112.860 114.554 0.080 0.000 2.786 115 T HA 0.290 4.666 4.350 0.043 0.000 0.316 115 T C -2.619 172.142 174.700 0.101 0.000 1.503 115 T CA -0.517 61.615 62.100 0.052 0.000 1.019 115 T CB 1.061 69.933 68.868 0.006 0.000 1.415 115 T HN 0.382 8.672 8.240 0.083 0.000 0.496 116 H N -0.466 118.585 119.070 -0.033 0.000 3.064 116 H HA 0.876 5.537 4.556 -0.041 -0.130 0.352 116 H C -2.223 173.076 175.328 -0.048 0.000 1.260 116 H CA -0.970 55.046 56.048 -0.054 0.000 1.160 116 H CB 3.445 33.145 29.762 -0.104 0.000 1.879 116 H HN 0.128 8.248 8.280 -0.267 0.000 0.544 117 E N -0.341 119.876 120.200 0.029 0.000 2.378 117 E HA 0.134 4.471 4.350 -0.022 0.000 0.283 117 E C -1.109 175.516 176.600 0.041 0.000 0.979 117 E CA -0.535 55.861 56.400 -0.007 0.000 0.795 117 E CB 2.123 31.792 29.700 -0.051 0.000 1.221 117 E HN 0.251 8.661 8.360 0.085 0.000 0.428 118 D N 1.829 122.255 120.400 0.042 0.000 3.996 118 D HA -0.410 4.248 4.640 0.030 0.000 0.140 118 D C -0.095 176.228 176.300 0.038 0.000 0.829 118 D CA 2.548 56.568 54.000 0.033 0.000 1.111 118 D CB -1.106 39.706 40.800 0.020 0.000 0.516 118 D HN 0.500 8.894 8.370 0.040 0.000 0.517 119 Q N 1.012 120.831 119.800 0.031 0.000 2.220 119 Q HA 0.141 4.498 4.340 0.027 0.000 0.205 119 Q C -0.634 175.387 176.000 0.036 0.000 0.865 119 Q CA -0.465 55.357 55.803 0.031 0.000 0.960 119 Q CB 0.525 29.281 28.738 0.029 0.000 1.097 119 Q HN 0.252 8.539 8.270 0.028 0.000 0.493 120 T N 2.633 117.211 114.554 0.041 0.000 2.881 120 T HA 0.597 5.137 4.350 0.043 -0.164 0.290 120 T C -2.646 172.086 174.700 0.054 0.000 1.000 120 T CA -0.517 61.609 62.100 0.043 0.000 0.978 120 T CB 3.070 71.961 68.868 0.039 0.000 0.997 120 T HN -0.255 7.951 8.240 0.045 0.061 0.443 121 A N 5.256 128.100 122.820 0.040 0.000 2.354 121 A HA 0.930 5.428 4.320 0.092 -0.122 0.321 121 A C -2.701 174.910 177.584 0.045 0.000 1.125 121 A CA -2.510 49.556 52.037 0.049 0.000 0.799 121 A CB 3.506 22.496 19.000 -0.017 0.000 1.293 121 A HN 0.547 8.716 8.150 0.033 0.000 0.452 122 A N -1.284 121.565 122.820 0.048 0.000 2.606 122 A HA 1.140 5.684 4.320 0.036 -0.203 0.293 122 A C -2.628 174.977 177.584 0.036 0.000 1.082 122 A CA -1.239 50.821 52.037 0.038 0.000 0.685 122 A CB 3.963 22.982 19.000 0.032 0.000 1.284 122 A HN 0.381 8.566 8.150 0.059 0.000 0.408 123 A N -1.271 121.565 122.820 0.026 0.000 2.594 123 A HA 0.967 5.448 4.320 0.033 -0.141 0.295 123 A C -3.011 174.585 177.584 0.020 0.000 1.071 123 A CA -0.948 51.105 52.037 0.025 0.000 0.685 123 A CB 3.889 22.901 19.000 0.020 0.000 1.285 123 A HN 0.207 8.369 8.150 0.021 0.000 0.405 124 V N -0.250 119.679 119.914 0.025 0.000 2.823 124 V HA 0.924 5.227 4.120 0.021 -0.170 0.312 124 V C -2.783 173.333 176.094 0.037 0.000 1.072 124 V CA -3.405 58.911 62.300 0.026 0.000 0.937 124 V CB 4.052 35.889 31.823 0.024 0.000 1.013 124 V HN -0.051 8.157 8.190 0.031 0.000 0.430 125 A N 6.390 129.234 122.820 0.040 0.000 2.393 125 A HA 1.045 5.614 4.320 0.073 -0.206 0.306 125 A C -2.004 175.625 177.584 0.075 0.000 1.050 125 A CA -2.267 49.805 52.037 0.059 0.000 0.724 125 A CB 3.659 22.684 19.000 0.042 0.000 1.248 125 A HN 0.516 8.687 8.150 0.035 0.000 0.424 126 I N 2.558 123.200 120.570 0.120 0.000 2.447 126 I HA 0.542 4.930 4.170 0.099 -0.159 0.287 126 I C -1.174 175.054 176.117 0.186 0.000 1.023 126 I CA -1.248 60.133 61.300 0.136 0.000 1.083 126 I CB 3.009 41.079 38.000 0.118 0.000 1.245 126 I HN 0.226 8.529 8.210 0.154 0.000 0.434 127 I N 7.413 128.064 120.570 0.134 0.000 2.440 127 I HA 0.609 5.020 4.170 0.096 -0.184 0.294 127 I C -0.932 175.270 176.117 0.141 0.000 0.995 127 I CA -0.858 60.515 61.300 0.122 0.000 1.306 127 I CB 1.690 39.764 38.000 0.123 0.000 1.407 127 I HN 0.494 8.772 8.210 0.114 0.000 0.501 128 E N 6.586 126.866 120.200 0.133 0.000 2.366 128 E HA 0.623 5.189 4.350 0.121 -0.144 0.278 128 E C -2.411 174.254 176.600 0.108 0.000 0.923 128 E CA -1.632 54.851 56.400 0.139 0.000 0.761 128 E CB 4.393 34.227 29.700 0.223 0.000 1.231 128 E HN 0.406 8.823 8.360 0.095 0.000 0.443 129 E N 1.419 121.676 120.200 0.096 0.000 2.416 129 E HA 0.558 4.954 4.350 0.076 0.000 0.273 129 E C -2.720 173.918 176.600 0.063 0.000 0.935 129 E CA -3.427 53.022 56.400 0.081 0.000 0.784 129 E CB 1.402 31.160 29.700 0.096 0.000 1.301 129 E HN 0.180 8.593 8.360 0.088 0.000 0.454 130 P HA 0.000 4.445 4.420 0.041 0.000 0.216 130 P CA 0.000 63.124 63.100 0.040 0.000 0.800 130 P CB 0.000 31.720 31.700 0.033 0.000 0.726