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 2jsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEITFKGGP VTLVGQEVKV GDQAPDFTVL TNSLEEKSLA DMKGKVTIIS DATA SEQUENCE VIPSIDTGVC DAQTRRFNEE AAKLGDVNVY TISADLPFAQ ARWCGANGID DATA SEQUENCE KVETLSDHRD MSFGEAFGVY IKELRLLARS VFVLDENGKV VYAEYVSEAT DATA SEQUENCE NHPNYEKPIE AAKALVK 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 4.419 4.480 -0.101 0.000 0.227 1 M C 0.000 176.222 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 A N 4.435 127.139 122.820 -0.194 0.000 2.409 2 A HA 0.133 4.353 4.320 -0.167 0.000 0.262 2 A C -1.351 176.213 177.584 -0.034 0.000 1.113 2 A CA -0.023 51.910 52.037 -0.174 0.000 0.790 2 A CB 0.391 19.192 19.000 -0.331 0.000 1.046 2 A HN 0.202 8.247 8.150 -0.175 0.000 0.496 3 E N 4.481 124.681 120.200 -0.000 0.000 2.331 3 E HA 0.161 4.534 4.350 0.039 0.000 0.243 3 E C -1.240 175.395 176.600 0.058 0.000 0.925 3 E CA -0.937 55.481 56.400 0.029 0.000 0.760 3 E CB 1.108 30.816 29.700 0.014 0.000 1.254 3 E HN 0.215 8.569 8.360 -0.009 0.000 0.419 4 I N 7.012 127.634 120.570 0.088 0.000 2.612 4 I HA 0.175 4.537 4.170 0.104 -0.129 0.295 4 I C -0.469 175.715 176.117 0.112 0.000 1.011 4 I CA -0.429 60.937 61.300 0.111 0.000 1.326 4 I CB 1.833 39.917 38.000 0.140 0.000 1.427 4 I HN -0.204 8.060 8.210 0.089 0.000 0.537 5 T N 1.566 116.191 114.554 0.117 0.000 2.934 5 T HA 0.415 4.977 4.350 0.138 -0.129 0.283 5 T C -1.039 173.793 174.700 0.220 0.000 1.005 5 T CA -1.669 60.512 62.100 0.134 0.000 1.041 5 T CB 1.780 70.698 68.868 0.083 0.000 1.042 5 T HN 0.879 9.063 8.240 0.107 0.120 0.505 6 F N 4.150 124.119 119.950 0.030 0.000 2.471 6 F HA 0.239 4.783 4.527 0.029 0.000 0.318 6 F C -0.610 175.204 175.800 0.023 0.000 1.308 6 F CA -2.711 55.306 58.000 0.028 0.000 1.162 6 F CB 0.514 39.530 39.000 0.028 0.000 1.383 6 F HN 0.627 9.078 8.300 0.252 0.000 0.552 7 K N 1.695 122.020 120.400 -0.126 0.000 3.071 7 K HA -0.322 3.935 4.320 -0.104 0.000 0.265 7 K C -1.291 175.227 176.600 -0.136 0.000 1.060 7 K CA 0.800 56.974 56.287 -0.189 0.000 0.767 7 K CB -1.291 30.997 32.500 -0.353 0.000 1.241 7 K HN 0.608 8.851 8.250 -0.013 0.000 0.486 8 G N -5.382 103.387 108.800 -0.052 0.000 3.655 8 G HA2 -0.120 3.825 3.960 -0.025 0.000 0.219 8 G HA3 -0.120 3.816 3.960 -0.041 0.000 0.219 8 G C -1.546 173.362 174.900 0.014 0.000 0.933 8 G CA -0.046 45.038 45.100 -0.026 0.000 0.856 8 G HN -0.127 8.155 8.290 -0.012 0.000 0.523 9 G N -0.318 108.510 108.800 0.047 0.000 2.646 9 G HA2 0.290 4.278 3.960 0.047 0.000 0.291 9 G HA3 0.290 4.291 3.960 0.068 0.000 0.291 9 G C -3.400 171.558 174.900 0.097 0.000 1.445 9 G CA -1.098 44.041 45.100 0.065 0.000 0.814 9 G HN -0.709 7.616 8.290 0.060 0.000 0.495 10 P HA 0.259 4.872 4.420 0.089 -0.139 0.270 10 P C -1.165 176.193 177.300 0.097 0.000 1.223 10 P CA -0.553 62.596 63.100 0.082 0.000 0.785 10 P CB 0.811 32.544 31.700 0.054 0.000 0.923 11 V N -4.344 115.625 119.914 0.092 0.000 2.760 11 V HA 0.455 4.613 4.120 0.062 0.000 0.309 11 V C -1.129 175.001 176.094 0.061 0.000 1.077 11 V CA -2.703 59.640 62.300 0.071 0.000 0.910 11 V CB 3.017 34.875 31.823 0.057 0.000 1.008 11 V HN 0.654 8.899 8.190 0.090 0.000 0.424 12 T N 5.001 119.585 114.554 0.050 0.000 2.898 12 T HA 0.029 4.404 4.350 0.042 0.000 0.301 12 T C -0.558 174.184 174.700 0.070 0.000 1.049 12 T CA 1.146 63.275 62.100 0.048 0.000 1.095 12 T CB 1.010 69.898 68.868 0.034 0.000 0.976 12 T HN -0.079 8.187 8.240 0.044 0.000 0.539 13 L N 2.208 123.472 121.223 0.068 0.000 2.334 13 L HA 0.485 5.064 4.340 0.150 -0.149 0.276 13 L C 0.211 177.110 176.870 0.050 0.000 1.014 13 L CA -1.195 53.705 54.840 0.100 0.000 0.815 13 L CB 2.074 44.201 42.059 0.113 0.000 1.268 13 L HN 0.178 8.435 8.230 0.045 0.000 0.428 14 V N 0.955 120.890 119.914 0.035 0.000 3.319 14 V HA 0.082 4.154 4.120 -0.080 0.000 0.303 14 V C 0.840 176.914 176.094 -0.034 0.000 1.094 14 V CA 0.711 62.968 62.300 -0.071 0.000 1.106 14 V CB 0.009 31.676 31.823 -0.260 0.000 1.099 14 V HN 0.447 8.709 8.190 0.119 0.000 0.476 15 G N 0.817 109.569 108.800 -0.080 0.000 2.749 15 G HA2 -0.272 3.618 3.960 -0.117 0.000 0.242 15 G HA3 -0.272 3.857 3.960 -0.071 -0.211 0.242 15 G C -1.871 172.998 174.900 -0.052 0.000 1.364 15 G CA -0.139 44.913 45.100 -0.081 0.000 0.888 15 G HN 0.224 8.446 8.290 -0.113 0.000 0.566 16 Q N -1.996 117.765 119.800 -0.065 0.000 2.351 16 Q HA 0.276 4.576 4.340 -0.066 0.000 0.273 16 Q C -0.655 175.319 176.000 -0.042 0.000 1.077 16 Q CA -2.036 53.725 55.803 -0.069 0.000 0.843 16 Q CB 2.644 31.326 28.738 -0.094 0.000 1.367 16 Q HN 0.109 8.323 8.270 -0.093 0.000 0.449 17 E N 2.635 122.766 120.200 -0.115 0.000 2.324 17 E HA -0.236 3.993 4.350 -0.202 0.000 0.271 17 E C -0.601 175.978 176.600 -0.035 0.000 1.028 17 E CA 0.004 56.279 56.400 -0.209 0.000 0.890 17 E CB 0.340 29.779 29.700 -0.435 0.000 1.004 17 E HN 0.294 8.576 8.360 -0.129 0.000 0.431 18 V N 6.452 126.463 119.914 0.162 0.000 3.036 18 V HA 0.144 4.249 4.120 -0.025 0.000 0.308 18 V C -0.348 175.871 176.094 0.209 0.000 1.070 18 V CA -1.052 61.309 62.300 0.101 0.000 1.056 18 V CB 1.294 33.105 31.823 -0.020 0.000 1.084 18 V HN 0.497 8.977 8.190 0.484 0.000 0.471 19 K N 1.127 121.607 120.400 0.133 0.000 2.466 19 K HA 0.243 4.674 4.320 0.185 0.000 0.260 19 K C -1.236 175.448 176.600 0.139 0.000 1.011 19 K CA -1.609 54.761 56.287 0.137 0.000 0.871 19 K CB 2.658 35.195 32.500 0.060 0.000 1.404 19 K HN 0.111 8.398 8.250 0.061 0.000 0.450 20 V N 0.359 120.345 119.914 0.120 0.000 2.694 20 V HA -0.502 3.892 4.120 0.151 -0.183 0.306 20 V C 1.913 178.054 176.094 0.078 0.000 1.054 20 V CA 2.026 64.393 62.300 0.111 0.000 1.161 20 V CB -1.260 30.614 31.823 0.084 0.000 0.916 20 V HN 0.245 8.490 8.190 0.092 0.000 0.490 21 G N 7.526 116.374 108.800 0.080 0.000 2.268 21 G HA2 -0.446 3.549 3.960 0.058 0.000 0.240 21 G HA3 -0.446 3.540 3.960 0.044 0.000 0.240 21 G C -1.190 173.734 174.900 0.040 0.000 1.010 21 G CA -0.017 45.116 45.100 0.055 0.000 0.618 21 G HN 1.112 9.359 8.290 0.103 0.106 0.516 22 D N -0.034 120.388 120.400 0.036 0.000 2.362 22 D HA 0.010 4.648 4.640 -0.004 0.000 0.242 22 D C -1.217 175.087 176.300 0.005 0.000 1.132 22 D CA -0.543 53.461 54.000 0.005 0.000 0.907 22 D CB 1.364 42.153 40.800 -0.019 0.000 1.195 22 D HN -0.732 7.576 8.370 0.053 0.094 0.429 23 Q N 2.664 122.453 119.800 -0.019 0.000 2.297 23 Q HA -0.097 4.246 4.340 0.006 0.000 0.267 23 Q C -0.333 175.627 176.000 -0.067 0.000 1.006 23 Q CA 0.555 56.345 55.803 -0.021 0.000 0.896 23 Q CB 0.422 29.145 28.738 -0.025 0.000 1.186 23 Q HN 0.203 8.453 8.270 -0.034 0.000 0.392 24 A N 7.818 130.612 122.820 -0.044 0.000 2.483 24 A HA -0.007 4.131 4.320 -0.303 0.000 0.238 24 A C -1.358 176.141 177.584 -0.141 0.000 1.070 24 A CA -0.876 51.082 52.037 -0.133 0.000 0.770 24 A CB -0.824 18.216 19.000 0.066 0.000 1.008 24 A HN 0.548 8.706 8.150 0.013 0.000 0.497 25 P HA -0.163 4.189 4.420 -0.114 0.000 0.218 25 P C -0.965 176.488 177.300 0.255 0.000 1.146 25 P CA 0.903 63.978 63.100 -0.042 0.000 0.813 25 P CB 0.239 31.710 31.700 -0.381 0.000 0.778 26 D N -4.160 116.292 120.400 0.086 0.000 4.044 26 D HA -0.272 4.143 4.640 -0.374 0.000 0.242 26 D C -1.818 173.951 176.300 -0.885 0.000 1.076 26 D CA 1.061 54.881 54.000 -0.299 0.000 1.171 26 D CB -0.694 40.026 40.800 -0.132 0.000 0.866 26 D HN 0.129 8.491 8.370 0.080 0.056 0.413 27 F N 0.465 120.351 119.950 -0.107 0.000 2.876 27 F HA 0.298 4.797 4.527 -0.046 0.000 0.358 27 F C -1.355 174.452 175.800 0.013 0.000 1.209 27 F CA -2.054 55.914 58.000 -0.053 0.000 1.051 27 F CB 2.386 41.357 39.000 -0.049 0.000 1.474 27 F HN -0.440 6.641 8.300 -2.032 0.000 0.521 28 T N 1.472 115.852 114.554 -0.290 0.000 2.876 28 T HA 0.807 5.295 4.350 -0.119 -0.210 0.289 28 T C -1.255 173.474 174.700 0.048 0.000 1.014 28 T CA -0.681 61.365 62.100 -0.091 0.000 0.986 28 T CB 2.474 71.314 68.868 -0.048 0.000 1.021 28 T HN -0.073 8.079 8.240 -0.146 0.000 0.458 29 V N -1.413 118.522 119.914 0.035 0.000 3.158 29 V HA 0.469 4.640 4.120 0.085 0.000 0.311 29 V C -2.954 173.137 176.094 -0.005 0.000 1.181 29 V CA -3.339 58.988 62.300 0.045 0.000 1.054 29 V CB 2.749 34.583 31.823 0.018 0.000 1.085 29 V HN 0.973 9.150 8.190 -0.023 0.000 0.446 30 L N 0.604 121.827 121.223 -0.000 0.000 2.375 30 L HA 0.571 5.069 4.340 -0.007 -0.162 0.271 30 L C 0.559 177.410 176.870 -0.032 0.000 1.107 30 L CA -1.289 53.548 54.840 -0.005 0.000 0.806 30 L CB 2.053 44.125 42.059 0.021 0.000 1.146 30 L HN 0.455 8.585 8.230 0.011 0.107 0.447 31 T N 1.307 115.843 114.554 -0.030 0.000 2.802 31 T HA -0.015 4.305 4.350 -0.051 0.000 0.305 31 T C 1.725 176.425 174.700 -0.000 0.000 1.053 31 T CA 0.222 62.307 62.100 -0.025 0.000 1.058 31 T CB 0.656 69.519 68.868 -0.008 0.000 0.988 31 T HN 0.959 9.079 8.240 -0.018 0.109 0.539 32 N N 0.475 119.181 118.700 0.010 0.000 2.513 32 N HA -0.319 4.428 4.740 0.011 0.000 0.187 32 N C 0.119 175.660 175.510 0.051 0.000 1.056 32 N CA 2.217 55.283 53.050 0.027 0.000 0.907 32 N CB -0.669 37.840 38.487 0.037 0.000 0.954 32 N HN -0.018 8.370 8.380 0.014 0.000 0.445 33 S N -1.429 114.298 115.700 0.045 0.000 2.556 33 S HA 0.050 4.556 4.470 0.060 0.000 0.216 33 S C -0.495 174.132 174.600 0.046 0.000 0.970 33 S CA -0.016 58.213 58.200 0.049 0.000 0.912 33 S CB 0.061 63.285 63.200 0.041 0.000 0.790 33 S HN -0.370 7.906 8.310 0.034 0.055 0.504 34 L N -3.667 117.582 121.223 0.044 0.000 3.981 34 L HA -0.398 3.969 4.340 0.046 0.000 0.403 34 L C -1.076 175.812 176.870 0.030 0.000 1.192 34 L CA 1.284 56.151 54.840 0.045 0.000 0.910 34 L CB -2.581 39.515 42.059 0.060 0.000 2.088 34 L HN -0.177 7.907 8.230 0.038 0.169 0.769 35 E N -1.182 119.030 120.200 0.019 0.000 2.277 35 E HA 0.266 4.623 4.350 0.012 0.000 0.266 35 E C -1.218 175.380 176.600 -0.003 0.000 0.901 35 E CA -2.078 54.328 56.400 0.009 0.000 0.782 35 E CB 3.147 32.851 29.700 0.008 0.000 1.228 35 E HN -0.284 8.086 8.360 0.016 0.000 0.424 36 E N 1.716 121.911 120.200 -0.007 0.000 2.373 36 E HA 0.118 4.618 4.350 -0.017 -0.161 0.267 36 E C -0.361 176.216 176.600 -0.039 0.000 1.032 36 E CA 0.736 57.125 56.400 -0.019 0.000 0.889 36 E CB 0.857 30.548 29.700 -0.015 0.000 0.984 36 E HN 0.294 8.652 8.360 -0.003 0.000 0.425 37 K N 4.092 124.453 120.400 -0.064 0.000 2.469 37 K HA 0.249 4.521 4.320 -0.080 0.000 0.254 37 K C -2.168 174.363 176.600 -0.115 0.000 0.939 37 K CA -1.114 55.113 56.287 -0.100 0.000 0.812 37 K CB 3.393 35.799 32.500 -0.157 0.000 1.301 37 K HN 0.843 9.058 8.250 -0.058 0.000 0.433 38 S N 2.395 118.021 115.700 -0.124 0.000 2.667 38 S HA 0.716 5.184 4.470 -0.168 -0.099 0.292 38 S C 0.063 174.579 174.600 -0.140 0.000 1.126 38 S CA -1.577 56.531 58.200 -0.155 0.000 0.881 38 S CB 3.223 66.323 63.200 -0.166 0.000 1.132 38 S HN 0.078 8.323 8.310 -0.109 0.000 0.492 39 L N 1.399 122.517 121.223 -0.176 0.000 2.081 39 L HA -0.332 3.997 4.340 -0.018 0.000 0.212 39 L C 0.921 177.760 176.870 -0.051 0.000 1.080 39 L CA 3.299 58.085 54.840 -0.089 0.000 0.754 39 L CB 0.073 42.052 42.059 -0.133 0.000 0.893 39 L HN 0.618 8.663 8.230 -0.307 0.000 0.433 40 A N -2.380 120.393 122.820 -0.077 0.000 1.948 40 A HA -0.410 3.894 4.320 -0.027 0.000 0.220 40 A C 1.121 178.696 177.584 -0.016 0.000 1.177 40 A CA 2.929 54.941 52.037 -0.042 0.000 0.636 40 A CB -1.129 17.840 19.000 -0.053 0.000 0.815 40 A HN -0.232 8.053 8.150 -0.125 -0.209 0.449 41 D N -1.660 118.727 120.400 -0.022 0.000 2.123 41 D HA -0.135 4.512 4.640 0.012 0.000 0.200 41 D C 2.115 178.446 176.300 0.052 0.000 0.976 41 D CA 2.461 56.464 54.000 0.005 0.000 0.831 41 D CB 0.280 41.068 40.800 -0.020 0.000 0.974 41 D HN -0.515 7.690 8.370 -0.050 0.135 0.469 42 M N -0.544 119.091 119.600 0.058 0.000 2.213 42 M HA -0.344 4.304 4.480 0.280 0.000 0.263 42 M C 1.993 178.375 176.300 0.137 0.000 1.062 42 M CA 3.404 58.804 55.300 0.166 0.000 1.105 42 M CB 0.143 32.845 32.600 0.169 0.000 1.385 42 M HN -0.589 7.618 8.290 0.004 0.085 0.417 43 K N -1.922 118.528 120.400 0.084 0.000 2.442 43 K HA -0.138 4.232 4.320 0.083 0.000 0.198 43 K C 2.665 179.302 176.600 0.061 0.000 1.044 43 K CA 2.139 58.468 56.287 0.070 0.000 0.948 43 K CB -1.185 31.343 32.500 0.047 0.000 0.762 43 K HN -0.083 8.180 8.250 0.058 0.022 0.472 44 G N -1.300 107.538 108.800 0.063 0.000 2.527 44 G HA2 -0.266 3.719 3.960 0.041 0.000 0.219 44 G HA3 -0.266 3.727 3.960 0.055 0.000 0.219 44 G C -0.357 174.572 174.900 0.048 0.000 1.117 44 G CA 0.964 46.095 45.100 0.052 0.000 0.759 44 G HN -0.207 7.962 8.290 0.073 0.165 0.556 45 K N -2.481 117.953 120.400 0.056 0.000 2.533 45 K HA 0.238 4.579 4.320 0.036 0.000 0.272 45 K C -1.575 175.057 176.600 0.052 0.000 0.985 45 K CA -2.191 54.121 56.287 0.042 0.000 0.876 45 K CB 2.862 35.376 32.500 0.024 0.000 1.452 45 K HN -0.749 7.467 8.250 0.073 0.078 0.439 46 V N 3.533 123.473 119.914 0.044 0.000 2.509 46 V HA -0.051 4.288 4.120 0.067 -0.179 0.297 46 V C -0.464 175.656 176.094 0.044 0.000 1.014 46 V CA 1.291 63.623 62.300 0.052 0.000 1.127 46 V CB -0.882 30.968 31.823 0.045 0.000 0.925 46 V HN 0.266 8.477 8.190 0.035 0.000 0.480 47 T N 9.771 124.366 114.554 0.068 0.000 2.861 47 T HA 0.548 5.119 4.350 -0.007 -0.225 0.287 47 T C -1.137 173.602 174.700 0.064 0.000 1.003 47 T CA -0.903 61.232 62.100 0.058 0.000 0.977 47 T CB 2.861 71.814 68.868 0.141 0.000 0.996 47 T HN 0.538 8.834 8.240 0.093 0.000 0.448 48 I N 5.486 126.052 120.570 -0.006 0.000 2.437 48 I HA 0.426 4.757 4.170 0.030 -0.143 0.298 48 I C -1.359 174.716 176.117 -0.070 0.000 0.984 48 I CA -0.867 60.409 61.300 -0.041 0.000 1.214 48 I CB 2.011 39.941 38.000 -0.116 0.000 1.365 48 I HN 0.661 8.727 8.210 -0.069 0.103 0.469 49 I N 4.696 125.239 120.570 -0.044 0.000 2.465 49 I HA 0.546 4.848 4.170 -0.068 -0.173 0.291 49 I C -1.202 174.799 176.117 -0.194 0.000 1.014 49 I CA -2.428 58.839 61.300 -0.054 0.000 1.093 49 I CB 2.173 40.237 38.000 0.107 0.000 1.267 49 I HN 0.820 8.929 8.210 -0.004 0.099 0.431 50 S N 7.604 123.127 115.700 -0.293 0.000 2.667 50 S HA 0.351 4.671 4.470 -0.251 0.000 0.304 50 S C -1.038 173.433 174.600 -0.215 0.000 1.135 50 S CA -0.651 57.371 58.200 -0.297 0.000 1.125 50 S CB 0.879 63.803 63.200 -0.460 0.000 0.996 50 S HN 0.757 8.892 8.310 -0.291 0.000 0.474 51 V N 6.557 126.363 119.914 -0.180 0.000 2.530 51 V HA 0.368 4.544 4.120 -0.193 -0.172 0.282 51 V C -0.194 175.835 176.094 -0.108 0.000 1.048 51 V CA -0.458 61.754 62.300 -0.147 0.000 0.997 51 V CB -0.099 31.685 31.823 -0.064 0.000 0.987 51 V HN 0.642 8.712 8.190 -0.201 0.000 0.477 52 I N 0.180 120.682 120.570 -0.114 0.000 3.074 52 I HA 0.686 4.825 4.170 -0.051 0.000 0.310 52 I C -2.277 173.787 176.117 -0.089 0.000 1.153 52 I CA -3.349 57.897 61.300 -0.090 0.000 0.993 52 I CB 2.191 40.116 38.000 -0.125 0.000 1.237 52 I HN 0.421 8.546 8.210 -0.141 0.000 0.443 53 P HA 0.019 4.492 4.420 -0.076 -0.099 0.213 53 P C -0.595 176.646 177.300 -0.098 0.000 1.170 53 P CA 1.589 64.645 63.100 -0.072 0.000 0.889 53 P CB 0.487 32.161 31.700 -0.044 0.000 0.782 54 S N -6.550 109.085 115.700 -0.107 0.000 2.607 54 S HA 0.211 4.590 4.470 -0.152 0.000 0.273 54 S C -1.404 173.093 174.600 -0.171 0.000 1.148 54 S CA -1.107 57.013 58.200 -0.133 0.000 0.833 54 S CB 3.560 66.698 63.200 -0.104 0.000 1.130 54 S HN -0.658 7.594 8.310 -0.095 0.000 0.470 55 I N 0.036 120.475 120.570 -0.218 0.000 3.427 55 I HA -0.063 3.859 4.170 -0.414 0.000 0.288 55 I C -1.222 174.728 176.117 -0.278 0.000 1.249 55 I CA 0.401 61.480 61.300 -0.368 0.000 1.421 55 I CB 0.911 38.632 38.000 -0.466 0.000 1.086 55 I HN 0.730 9.219 8.210 -0.196 -0.396 0.448 56 D N -3.122 117.218 120.400 -0.099 0.000 2.349 56 D HA -0.101 4.606 4.640 0.111 0.000 0.224 56 D C 1.251 177.580 176.300 0.048 0.000 1.029 56 D CA 1.032 55.047 54.000 0.025 0.000 0.879 56 D CB 0.435 41.248 40.800 0.022 0.000 0.906 56 D HN -0.139 8.169 8.370 -0.103 0.000 0.528 57 T N -3.484 111.077 114.554 0.012 0.000 3.160 57 T HA -0.016 4.351 4.350 0.029 0.000 0.257 57 T C 1.703 176.431 174.700 0.047 0.000 1.147 57 T CA 0.223 62.338 62.100 0.024 0.000 1.064 57 T CB 0.064 68.936 68.868 0.007 0.000 0.949 57 T HN -0.657 7.490 8.240 -0.038 0.070 0.526 58 G N 1.672 110.526 108.800 0.090 0.000 3.163 58 G HA2 -0.478 3.563 3.960 0.135 0.000 0.227 58 G HA3 -0.478 3.518 3.960 0.060 0.000 0.227 58 G C 1.044 175.973 174.900 0.049 0.000 1.300 58 G CA 1.877 47.031 45.100 0.090 0.000 0.867 58 G HN 0.360 8.649 8.290 0.134 0.082 0.533 59 V N 2.282 122.193 119.914 -0.005 0.000 2.469 59 V HA -0.352 3.668 4.120 -0.167 0.000 0.251 59 V C 1.524 177.523 176.094 -0.159 0.000 1.064 59 V CA 2.526 64.758 62.300 -0.114 0.000 1.066 59 V CB -1.160 30.627 31.823 -0.059 0.000 0.667 59 V HN -0.120 8.011 8.190 0.013 0.067 0.461 60 C N -0.384 118.878 119.300 -0.064 0.000 2.411 60 C HA -0.482 3.903 4.460 -0.125 0.000 0.279 60 C C 1.048 176.022 174.990 -0.028 0.000 1.288 60 C CA 4.038 62.992 59.018 -0.106 0.000 1.764 60 C CB -0.988 26.621 27.740 -0.218 0.000 1.974 60 C HN -0.562 7.624 8.230 -0.024 0.029 0.498 61 D N 0.541 121.083 120.400 0.236 0.000 2.092 61 D HA -0.351 4.850 4.640 0.935 0.000 0.193 61 D C 1.172 177.549 176.300 0.128 0.000 0.994 61 D CA 3.773 58.040 54.000 0.444 0.000 0.828 61 D CB -0.104 40.876 40.800 0.300 0.000 0.963 61 D HN -0.056 8.261 8.370 0.185 0.164 0.450 62 A N -3.605 119.193 122.820 -0.035 0.000 2.186 62 A HA -0.212 4.049 4.320 -0.099 0.000 0.219 62 A C 1.717 179.252 177.584 -0.082 0.000 1.159 62 A CA 2.263 54.237 52.037 -0.105 0.000 0.680 62 A CB -0.585 18.291 19.000 -0.208 0.000 0.787 62 A HN -0.446 7.660 8.150 -0.074 0.000 0.467 63 Q N -2.634 117.165 119.800 -0.002 0.000 2.205 63 Q HA -0.109 4.362 4.340 0.220 0.000 0.193 63 Q C 2.208 178.341 176.000 0.222 0.000 0.995 63 Q CA 2.007 57.919 55.803 0.182 0.000 0.842 63 Q CB 0.496 29.367 28.738 0.222 0.000 0.941 63 Q HN -0.542 7.504 8.270 -0.025 0.209 0.515 64 T N 2.801 117.404 114.554 0.083 0.000 2.720 64 T HA -0.280 4.152 4.350 0.137 0.000 0.268 64 T C 2.204 177.006 174.700 0.171 0.000 1.037 64 T CA 4.823 66.953 62.100 0.050 0.000 1.144 64 T CB -0.301 68.334 68.868 -0.390 0.000 0.864 64 T HN -0.079 8.118 8.240 -0.071 0.000 0.444 65 R N 1.273 121.891 120.500 0.197 0.000 2.062 65 R HA -0.218 4.246 4.340 0.206 0.000 0.226 65 R C 1.938 178.218 176.300 -0.033 0.000 1.125 65 R CA 2.879 59.078 56.100 0.164 0.000 0.966 65 R CB -0.276 30.163 30.300 0.232 0.000 0.861 65 R HN -0.411 7.958 8.270 0.192 0.017 0.433 66 R N -0.498 119.859 120.500 -0.238 0.000 2.105 66 R HA -0.287 3.805 4.340 -0.414 0.000 0.239 66 R C 2.360 178.414 176.300 -0.410 0.000 1.135 66 R CA 2.808 58.565 56.100 -0.572 0.000 0.967 66 R CB -1.043 28.375 30.300 -1.470 0.000 0.861 66 R HN -0.635 7.505 8.270 -0.216 0.000 0.442 67 F N -1.494 118.327 119.950 -0.215 0.000 2.126 67 F HA -0.334 4.202 4.527 0.015 0.000 0.299 67 F C 1.780 177.550 175.800 -0.050 0.000 1.096 67 F CA 4.374 62.340 58.000 -0.057 0.000 1.255 67 F CB -0.556 38.428 39.000 -0.027 0.000 0.997 67 F HN 0.604 8.835 8.300 -0.109 0.004 0.479 68 N N -1.214 117.567 118.700 0.135 0.000 2.069 68 N HA -0.372 4.411 4.740 0.071 0.000 0.191 68 N C 2.084 177.611 175.510 0.029 0.000 1.031 68 N CA 3.601 56.693 53.050 0.070 0.000 0.852 68 N CB -0.073 38.450 38.487 0.060 0.000 1.018 68 N HN -0.352 8.002 8.380 0.131 0.105 0.423 69 E N -0.422 119.773 120.200 -0.009 0.000 2.046 69 E HA -0.338 4.003 4.350 -0.014 0.000 0.190 69 E C 2.500 179.096 176.600 -0.006 0.000 0.982 69 E CA 3.077 59.463 56.400 -0.024 0.000 0.800 69 E CB -0.081 29.582 29.700 -0.061 0.000 0.756 69 E HN -0.492 7.770 8.360 -0.035 0.077 0.449 70 E N -0.809 119.390 120.200 -0.003 0.000 2.110 70 E HA -0.266 4.099 4.350 0.024 0.000 0.193 70 E C 2.415 179.048 176.600 0.054 0.000 0.988 70 E CA 2.379 58.799 56.400 0.033 0.000 0.804 70 E CB -0.703 29.034 29.700 0.061 0.000 0.745 70 E HN 0.234 8.569 8.360 -0.042 0.000 0.458 71 A N -1.338 121.527 122.820 0.076 0.000 1.933 71 A HA -0.207 4.151 4.320 0.063 0.000 0.218 71 A C 2.080 179.679 177.584 0.026 0.000 1.175 71 A CA 3.001 55.073 52.037 0.059 0.000 0.628 71 A CB -0.915 18.120 19.000 0.058 0.000 0.814 71 A HN 0.411 8.510 8.150 0.097 0.108 0.444 72 A N -1.738 121.093 122.820 0.018 0.000 1.933 72 A HA -0.353 3.970 4.320 0.004 0.000 0.218 72 A C 1.945 179.533 177.584 0.007 0.000 1.175 72 A CA 2.739 54.780 52.037 0.007 0.000 0.628 72 A CB -0.667 18.334 19.000 0.002 0.000 0.814 72 A HN -0.410 7.655 8.150 0.022 0.098 0.444 73 K N -1.899 118.507 120.400 0.010 0.000 2.103 73 K HA -0.267 4.057 4.320 0.006 0.000 0.204 73 K C 2.542 179.149 176.600 0.012 0.000 1.052 73 K CA 2.299 58.592 56.287 0.009 0.000 0.945 73 K CB -0.072 32.434 32.500 0.010 0.000 0.722 73 K HN -0.423 7.743 8.250 0.013 0.092 0.443 74 L N -3.000 118.233 121.223 0.017 0.000 2.046 74 L HA -0.318 4.030 4.340 0.014 0.000 0.208 74 L C 1.702 178.579 176.870 0.011 0.000 1.077 74 L CA 2.001 56.851 54.840 0.016 0.000 0.747 74 L CB 0.312 42.386 42.059 0.024 0.000 0.896 74 L HN 0.028 8.272 8.230 0.023 0.000 0.432 75 G N -1.893 106.913 108.800 0.009 0.000 2.383 75 G HA2 -0.377 3.668 3.960 0.003 0.000 0.229 75 G HA3 -0.377 3.586 3.960 0.005 0.000 0.229 75 G C -0.809 174.092 174.900 0.003 0.000 1.089 75 G CA 0.424 45.527 45.100 0.005 0.000 0.640 75 G HN -0.181 8.116 8.290 0.011 0.000 0.510 76 D N 1.577 121.980 120.400 0.004 0.000 2.364 76 D HA 0.262 4.900 4.640 -0.002 0.000 0.251 76 D C -1.750 174.552 176.300 0.003 0.000 1.282 76 D CA -0.426 53.575 54.000 0.002 0.000 0.927 76 D CB 0.446 41.249 40.800 0.005 0.000 1.267 76 D HN -0.554 7.726 8.370 0.008 0.094 0.531 77 V N 1.138 121.049 119.914 -0.006 0.000 3.202 77 V HA 0.145 4.263 4.120 -0.004 0.000 0.306 77 V C -2.852 173.214 176.094 -0.047 0.000 1.283 77 V CA -2.161 60.132 62.300 -0.011 0.000 1.065 77 V CB 3.617 35.444 31.823 0.007 0.000 1.079 77 V HN -0.211 7.972 8.190 -0.013 0.000 0.448 78 N N 0.160 118.815 118.700 -0.076 0.000 2.238 78 N HA 0.199 4.818 4.740 -0.201 0.000 0.302 78 N C -1.796 173.566 175.510 -0.248 0.000 1.072 78 N CA -1.180 51.761 53.050 -0.182 0.000 0.792 78 N CB 3.126 41.515 38.487 -0.163 0.000 1.425 78 N HN -0.248 8.103 8.380 -0.050 0.000 0.478 79 V N 2.748 122.409 119.914 -0.422 0.000 2.808 79 V HA 0.521 4.647 4.120 -0.304 -0.188 0.308 79 V C -1.755 173.986 176.094 -0.589 0.000 1.099 79 V CA -1.043 61.023 62.300 -0.390 0.000 0.920 79 V CB 3.310 34.987 31.823 -0.244 0.000 1.014 79 V HN 0.284 8.156 8.190 -0.531 0.000 0.425 80 Y N 3.482 123.672 120.300 -0.183 0.000 2.605 80 Y HA 0.710 5.349 4.550 -0.138 -0.172 0.343 80 Y C -0.519 175.223 175.900 -0.264 0.000 1.036 80 Y CA -1.854 56.141 58.100 -0.175 0.000 1.065 80 Y CB 4.482 42.864 38.460 -0.130 0.000 1.288 80 Y HN 0.890 9.063 8.280 -0.178 0.000 0.481 81 T N 1.879 116.405 114.554 -0.047 0.000 2.887 81 T HA 0.597 4.986 4.350 -0.225 -0.175 0.288 81 T C -1.441 173.152 174.700 -0.178 0.000 1.021 81 T CA -0.775 61.224 62.100 -0.168 0.000 1.000 81 T CB 2.382 71.140 68.868 -0.184 0.000 1.034 81 T HN 0.495 8.765 8.240 0.050 0.000 0.467 82 I N 3.762 124.185 120.570 -0.245 0.000 2.533 82 I HA 0.394 4.629 4.170 -0.234 -0.206 0.290 82 I C -1.867 174.120 176.117 -0.217 0.000 1.056 82 I CA -1.002 60.130 61.300 -0.280 0.000 1.057 82 I CB 3.469 41.164 38.000 -0.508 0.000 1.240 82 I HN 0.533 8.596 8.210 -0.245 0.000 0.423 83 S N 4.405 120.003 115.700 -0.171 0.000 2.599 83 S HA 0.879 5.495 4.470 -0.137 -0.229 0.287 83 S C -0.835 173.714 174.600 -0.086 0.000 1.105 83 S CA -1.593 56.523 58.200 -0.140 0.000 0.899 83 S CB 3.840 66.941 63.200 -0.166 0.000 1.100 83 S HN 0.378 8.594 8.310 -0.157 0.000 0.482 84 A N 0.892 123.670 122.820 -0.070 0.000 2.648 84 A HA 0.137 4.495 4.320 0.062 0.000 0.269 84 A C -1.760 175.801 177.584 -0.039 0.000 1.392 84 A CA -0.758 51.275 52.037 -0.007 0.000 1.019 84 A CB -0.402 18.566 19.000 -0.054 0.000 1.009 84 A HN 0.238 8.331 8.150 -0.094 0.000 0.565 85 D N -2.231 118.086 120.400 -0.139 0.000 2.531 85 D HA 0.055 4.487 4.640 -0.346 0.000 0.244 85 D C -1.569 174.494 176.300 -0.395 0.000 1.090 85 D CA -1.592 52.235 54.000 -0.288 0.000 0.989 85 D CB 3.122 43.785 40.800 -0.228 0.000 1.433 85 D HN -0.930 7.281 8.370 -0.105 0.096 0.492 86 L N 0.417 121.317 121.223 -0.538 0.000 2.453 86 L HA 0.151 4.125 4.340 -0.610 0.000 0.272 86 L C -0.267 176.295 176.870 -0.513 0.000 1.182 86 L CA -1.900 52.526 54.840 -0.690 0.000 0.858 86 L CB -1.109 40.251 42.059 -1.165 0.000 1.120 86 L HN 0.199 8.128 8.230 -0.501 0.000 0.474 87 P HA -0.137 4.221 4.420 -0.103 0.000 0.216 87 P C 1.513 178.764 177.300 -0.081 0.000 1.153 87 P CA 2.608 65.632 63.100 -0.128 0.000 0.858 87 P CB 0.035 31.732 31.700 -0.006 0.000 0.789 88 F N -6.295 113.653 119.950 -0.003 0.000 2.259 88 F HA -0.024 4.514 4.527 0.018 0.000 0.298 88 F C 1.702 177.513 175.800 0.018 0.000 1.088 88 F CA 1.578 59.583 58.000 0.009 0.000 1.358 88 F CB -1.997 37.006 39.000 0.005 0.000 1.040 88 F HN -0.187 7.908 8.300 -0.341 0.000 0.505 89 A N 1.080 123.749 122.820 -0.252 0.000 1.902 89 A HA -0.341 4.056 4.320 0.128 0.000 0.217 89 A C 2.268 179.867 177.584 0.025 0.000 1.181 89 A CA 3.082 55.080 52.037 -0.064 0.000 0.623 89 A CB -0.910 17.951 19.000 -0.231 0.000 0.818 89 A HN -0.592 6.965 8.150 -0.828 0.096 0.443 90 Q N -1.243 118.528 119.800 -0.047 0.000 2.046 90 Q HA -0.393 3.960 4.340 0.021 0.000 0.200 90 Q C 2.489 178.558 176.000 0.114 0.000 0.975 90 Q CA 3.125 58.935 55.803 0.011 0.000 0.836 90 Q CB 0.034 28.733 28.738 -0.065 0.000 0.896 90 Q HN -0.298 7.877 8.270 -0.159 0.000 0.428 91 A N -0.263 122.616 122.820 0.099 0.000 1.908 91 A HA -0.302 4.083 4.320 0.108 0.000 0.218 91 A C 1.622 179.290 177.584 0.140 0.000 1.181 91 A CA 3.144 55.252 52.037 0.118 0.000 0.627 91 A CB -0.552 18.519 19.000 0.118 0.000 0.818 91 A HN 0.459 8.652 8.150 0.071 0.000 0.445 92 R N -1.187 119.409 120.500 0.160 0.000 2.073 92 R HA -0.290 4.110 4.340 0.101 0.000 0.229 92 R C 1.657 178.041 176.300 0.141 0.000 1.120 92 R CA 3.124 59.307 56.100 0.139 0.000 0.967 92 R CB -0.055 30.338 30.300 0.154 0.000 0.862 92 R HN -0.383 7.985 8.270 0.169 0.003 0.436 93 W N 0.359 121.664 121.300 0.008 0.000 2.321 93 W HA -0.365 4.292 4.660 -0.005 0.000 0.306 93 W C 2.035 178.550 176.519 -0.006 0.000 1.217 93 W CA 4.099 61.441 57.345 -0.005 0.000 1.257 93 W CB -0.053 29.396 29.460 -0.018 0.000 1.145 93 W HN -0.133 8.251 8.180 0.339 0.000 0.509 94 C N -2.408 117.067 119.300 0.290 0.000 2.432 94 C HA -0.555 4.046 4.460 0.235 0.000 0.277 94 C C 2.587 177.596 174.990 0.032 0.000 1.249 94 C CA 5.124 64.251 59.018 0.181 0.000 1.725 94 C CB -0.227 27.619 27.740 0.176 0.000 2.028 94 C HN -0.236 8.194 8.230 0.334 0.001 0.477 95 G N -1.354 107.464 108.800 0.030 0.000 2.422 95 G HA2 -0.324 3.638 3.960 0.003 0.000 0.218 95 G HA3 -0.324 3.644 3.960 0.013 0.000 0.218 95 G C 0.309 175.176 174.900 -0.055 0.000 1.146 95 G CA 1.641 46.740 45.100 -0.002 0.000 0.769 95 G HN 0.031 8.295 8.290 0.071 0.069 0.547 96 A N -0.014 122.745 122.820 -0.103 0.000 1.933 96 A HA -0.160 4.093 4.320 -0.112 0.000 0.218 96 A C 1.154 178.611 177.584 -0.211 0.000 1.175 96 A CA 2.206 54.146 52.037 -0.162 0.000 0.628 96 A CB -0.332 18.535 19.000 -0.222 0.000 0.814 96 A HN -0.039 8.059 8.150 -0.086 0.000 0.444 97 N N -3.592 114.941 118.700 -0.278 0.000 2.424 97 N HA -0.016 4.564 4.740 -0.267 0.000 0.178 97 N C 0.743 176.175 175.510 -0.130 0.000 1.060 97 N CA 0.545 53.435 53.050 -0.267 0.000 0.901 97 N CB 1.541 39.790 38.487 -0.397 0.000 0.979 97 N HN -0.595 7.522 8.380 -0.303 0.081 0.451 98 G N -0.269 108.481 108.800 -0.082 0.000 2.225 98 G HA2 -0.371 3.572 3.960 -0.029 0.000 0.264 98 G HA3 -0.371 3.562 3.960 -0.045 0.000 0.264 98 G C -0.240 174.651 174.900 -0.015 0.000 1.060 98 G CA 0.248 45.323 45.100 -0.041 0.000 0.833 98 G HN -0.340 7.796 8.290 -0.085 0.103 0.498 99 I N -0.865 119.710 120.570 0.009 0.000 2.634 99 I HA -0.263 4.038 4.170 0.037 -0.108 0.284 99 I C -1.553 174.583 176.117 0.032 0.000 1.124 99 I CA 0.042 61.368 61.300 0.044 0.000 1.417 99 I CB -0.994 37.073 38.000 0.112 0.000 1.396 99 I HN -0.481 7.733 8.210 0.006 0.000 0.571 100 D N 5.946 126.360 120.400 0.023 0.000 2.097 100 D HA 0.097 4.747 4.640 0.016 0.000 0.325 100 D C 1.078 177.377 176.300 -0.002 0.000 1.087 100 D CA 0.858 54.865 54.000 0.011 0.000 0.917 100 D CB 2.571 43.374 40.800 0.005 0.000 1.784 100 D HN 0.644 9.421 8.370 0.024 -0.393 0.532 101 K N -1.490 118.908 120.400 -0.005 0.000 2.366 101 K HA 0.019 4.316 4.320 -0.039 0.000 0.198 101 K C -0.811 175.750 176.600 -0.065 0.000 1.044 101 K CA 0.667 56.938 56.287 -0.028 0.000 0.973 101 K CB 0.987 33.482 32.500 -0.008 0.000 0.767 101 K HN 0.005 8.633 8.250 0.008 -0.373 0.475 102 V N -3.387 116.504 119.914 -0.038 0.000 2.815 102 V HA 0.433 4.658 4.120 -0.173 -0.209 0.314 102 V C -0.818 175.263 176.094 -0.021 0.000 1.064 102 V CA -2.589 59.668 62.300 -0.072 0.000 0.952 102 V CB 2.183 33.993 31.823 -0.022 0.000 1.020 102 V HN -0.785 7.353 8.190 -0.000 0.052 0.439 103 E N 3.123 123.323 120.200 0.000 0.000 2.248 103 E HA 0.306 4.709 4.350 0.088 0.000 0.267 103 E C -1.197 175.490 176.600 0.144 0.000 0.877 103 E CA -2.158 54.312 56.400 0.117 0.000 0.759 103 E CB 3.274 33.098 29.700 0.207 0.000 1.182 103 E HN -0.073 8.246 8.360 -0.068 0.000 0.418 104 T N 1.997 116.598 114.554 0.078 0.000 2.922 104 T HA 0.432 4.934 4.350 -0.020 -0.163 0.285 104 T C -1.131 173.565 174.700 -0.007 0.000 1.005 104 T CA -0.885 61.221 62.100 0.010 0.000 1.061 104 T CB 1.383 70.244 68.868 -0.012 0.000 1.007 104 T HN 0.153 8.442 8.240 0.082 0.000 0.502 105 L N 0.152 121.334 121.223 -0.068 0.000 2.415 105 L HA 0.420 4.790 4.340 -0.064 -0.068 0.256 105 L C -1.628 175.182 176.870 -0.101 0.000 1.010 105 L CA -1.077 53.708 54.840 -0.093 0.000 0.826 105 L CB 4.545 46.507 42.059 -0.163 0.000 1.405 105 L HN 0.300 8.470 8.230 -0.100 0.000 0.410 106 S N 0.242 115.903 115.700 -0.065 0.000 2.669 106 S HA 0.580 5.188 4.470 -0.050 -0.168 0.315 106 S C -0.838 173.771 174.600 0.014 0.000 1.106 106 S CA -0.765 57.419 58.200 -0.027 0.000 1.107 106 S CB 1.693 64.895 63.200 0.003 0.000 0.990 106 S HN 0.777 8.940 8.310 -0.052 0.117 0.471 107 D N 6.828 127.237 120.400 0.016 0.000 2.347 107 D HA -0.017 4.683 4.640 0.100 0.000 0.213 107 D C 0.745 177.099 176.300 0.090 0.000 0.985 107 D CA 0.034 54.080 54.000 0.076 0.000 0.879 107 D CB 0.225 41.078 40.800 0.089 0.000 0.919 107 D HN 0.372 8.733 8.370 -0.015 0.000 0.526 108 H N 0.188 119.255 119.070 -0.005 0.000 2.483 108 H HA -0.350 4.187 4.556 -0.031 0.000 0.292 108 H C 1.068 176.409 175.328 0.022 0.000 1.128 108 H CA 2.945 58.984 56.048 -0.015 0.000 1.197 108 H CB -0.110 29.622 29.762 -0.050 0.000 1.353 108 H HN -0.563 7.722 8.280 0.153 0.087 0.514 109 R N -4.783 115.596 120.500 -0.202 0.000 2.146 109 R HA -0.018 4.061 4.340 -0.436 0.000 0.206 109 R C 0.141 176.376 176.300 -0.107 0.000 1.049 109 R CA 1.236 57.205 56.100 -0.219 0.000 1.029 109 R CB 1.241 31.510 30.300 -0.051 0.000 0.949 109 R HN -0.109 8.010 8.270 -0.027 0.135 0.471 110 D N -4.565 115.827 120.400 -0.014 0.000 2.430 110 D HA 0.091 4.736 4.640 0.009 0.000 0.289 110 D C -0.586 175.765 176.300 0.085 0.000 1.215 110 D CA 0.245 54.264 54.000 0.031 0.000 0.838 110 D CB 2.155 42.982 40.800 0.046 0.000 1.290 110 D HN -0.609 7.771 8.370 0.017 0.000 0.521 111 M N -3.935 115.744 119.600 0.133 0.000 2.835 111 M HA -0.547 4.426 4.480 0.251 -0.342 0.177 111 M C 0.250 176.683 176.300 0.222 0.000 0.640 111 M CA 1.004 56.442 55.300 0.230 0.000 0.635 111 M CB -3.101 29.700 32.600 0.334 0.000 2.307 111 M HN 0.157 8.504 8.290 0.095 0.000 0.400 112 S N -0.413 115.419 115.700 0.221 0.000 2.370 112 S HA -0.360 4.152 4.470 0.070 0.000 0.226 112 S C 1.800 176.558 174.600 0.263 0.000 1.033 112 S CA 3.398 61.730 58.200 0.220 0.000 1.011 112 S CB -0.123 63.289 63.200 0.353 0.000 0.852 112 S HN 0.058 8.407 8.310 0.194 0.077 0.457 113 F N 2.815 123.029 119.950 0.440 0.000 2.051 113 F HA -0.244 4.747 4.527 0.773 0.000 0.296 113 F C 1.387 177.324 175.800 0.228 0.000 1.122 113 F CA 2.787 61.095 58.000 0.514 0.000 1.201 113 F CB -0.211 39.030 39.000 0.401 0.000 0.978 113 F HN 0.057 8.971 8.300 0.594 -0.258 0.472 114 G N -2.541 106.583 108.800 0.541 0.000 2.422 114 G HA2 -0.442 3.836 3.960 0.530 0.000 0.218 114 G HA3 -0.442 3.814 3.960 0.420 -0.044 0.218 114 G C 0.651 175.735 174.900 0.308 0.000 1.146 114 G CA 1.918 47.288 45.100 0.450 0.000 0.769 114 G HN 0.224 9.363 8.290 0.490 -0.556 0.547 115 E N 2.992 123.277 120.200 0.142 0.000 2.031 115 E HA -0.359 3.953 4.350 -0.062 0.000 0.193 115 E C 2.589 179.088 176.600 -0.169 0.000 0.994 115 E CA 2.984 59.344 56.400 -0.066 0.000 0.800 115 E CB 0.004 29.607 29.700 -0.161 0.000 0.752 115 E HN 0.367 8.712 8.360 0.168 0.117 0.447 116 A N -0.464 122.111 122.820 -0.407 0.000 1.930 116 A HA -0.146 3.847 4.320 -0.545 0.000 0.217 116 A C 2.217 179.477 177.584 -0.540 0.000 1.175 116 A CA 2.671 54.282 52.037 -0.710 0.000 0.627 116 A CB -0.284 17.666 19.000 -1.750 0.000 0.815 116 A HN -0.121 7.765 8.150 -0.440 0.000 0.443 117 F N -3.965 115.757 119.950 -0.380 0.000 2.811 117 F HA -0.130 4.230 4.527 -0.279 0.000 0.301 117 F C 0.016 175.875 175.800 0.098 0.000 1.151 117 F CA 0.573 58.439 58.000 -0.223 0.000 1.412 117 F CB 0.644 39.440 39.000 -0.340 0.000 1.113 117 F HN -0.395 7.851 8.300 -0.090 0.000 0.579 118 G N -0.686 108.243 108.800 0.216 0.000 2.295 118 G HA2 -0.330 3.946 3.960 0.150 0.000 0.287 118 G HA3 -0.330 3.876 3.960 0.244 -0.100 0.287 118 G C 0.240 175.410 174.900 0.449 0.000 1.055 118 G CA 0.833 46.093 45.100 0.266 0.000 0.922 118 G HN -0.354 7.784 8.290 0.064 0.191 0.503 119 V N -9.521 110.647 119.914 0.423 0.000 3.451 119 V HA 0.312 4.672 4.120 0.400 0.000 0.288 119 V C -1.284 175.001 176.094 0.319 0.000 1.502 119 V CA -1.699 60.838 62.300 0.394 0.000 1.026 119 V CB 1.227 33.293 31.823 0.405 0.000 0.840 119 V HN 0.045 8.462 8.190 0.378 0.000 0.437 120 Y N 5.198 125.589 120.300 0.152 0.000 2.537 120 Y HA -0.011 4.586 4.550 0.079 0.000 0.339 120 Y C -1.464 174.475 175.900 0.064 0.000 1.066 120 Y CA -0.615 57.538 58.100 0.089 0.000 1.357 120 Y CB -0.895 37.606 38.460 0.067 0.000 1.175 120 Y HN -0.381 8.081 8.280 0.395 0.055 0.525 121 I N 8.686 129.388 120.570 0.220 0.000 2.347 121 I HA -0.084 4.303 4.170 0.187 -0.105 0.294 121 I C 0.113 176.380 176.117 0.251 0.000 1.090 121 I CA 0.214 61.611 61.300 0.161 0.000 1.314 121 I CB -0.956 37.046 38.000 0.003 0.000 1.423 121 I HN 0.895 9.098 8.210 -0.012 0.000 0.503 122 K N 8.601 129.182 120.400 0.301 0.000 2.074 122 K HA -0.458 4.128 4.320 0.444 0.000 0.209 122 K C 1.180 177.876 176.600 0.161 0.000 1.048 122 K CA 3.697 60.143 56.287 0.266 0.000 0.926 122 K CB -0.153 32.406 32.500 0.098 0.000 0.713 122 K HN 0.265 8.646 8.250 0.217 0.000 0.444 123 E N -3.990 116.250 120.200 0.066 0.000 2.435 123 E HA -0.150 4.215 4.350 0.025 0.000 0.195 123 E C 1.305 177.871 176.600 -0.056 0.000 1.029 123 E CA 1.852 58.257 56.400 0.009 0.000 0.865 123 E CB 0.202 29.902 29.700 0.000 0.000 0.833 123 E HN -0.625 7.761 8.360 0.064 0.012 0.510 124 L N -3.649 117.513 121.223 -0.101 0.000 2.803 124 L HA 0.099 4.318 4.340 -0.202 0.000 0.246 124 L C 0.109 176.875 176.870 -0.173 0.000 1.100 124 L CA 0.245 54.963 54.840 -0.202 0.000 0.919 124 L CB 1.839 43.688 42.059 -0.351 0.000 1.285 124 L HN -0.555 7.475 8.230 -0.053 0.168 0.522 125 R N -3.878 116.517 120.500 -0.175 0.000 3.531 125 R HA -0.404 3.497 4.340 -0.732 0.000 0.280 125 R C -1.694 174.299 176.300 -0.512 0.000 1.130 125 R CA 1.226 57.096 56.100 -0.384 0.000 0.757 125 R CB -2.360 27.858 30.300 -0.137 0.000 1.218 125 R HN 0.018 8.241 8.270 -0.079 0.000 0.454 126 L N -2.214 118.721 121.223 -0.480 0.000 2.388 126 L HA 0.313 4.480 4.340 -0.288 0.000 0.264 126 L C -2.001 174.701 176.870 -0.279 0.000 0.998 126 L CA -2.706 51.944 54.840 -0.317 0.000 0.817 126 L CB 3.948 45.871 42.059 -0.227 0.000 1.338 126 L HN -0.882 7.082 8.230 -0.442 0.000 0.414 127 L N 3.274 124.390 121.223 -0.179 0.000 2.426 127 L HA 0.082 4.542 4.340 -0.039 -0.143 0.271 127 L C 0.037 176.893 176.870 -0.024 0.000 1.169 127 L CA -0.086 54.712 54.840 -0.070 0.000 0.836 127 L CB 0.815 42.845 42.059 -0.048 0.000 1.112 127 L HN 0.418 8.551 8.230 -0.163 0.000 0.465 128 A N 4.709 127.556 122.820 0.045 0.000 2.366 128 A HA 0.085 4.441 4.320 0.059 0.000 0.250 128 A C -1.399 176.205 177.584 0.033 0.000 1.099 128 A CA -0.081 51.997 52.037 0.067 0.000 0.794 128 A CB 0.970 20.053 19.000 0.137 0.000 1.056 128 A HN 0.565 8.667 8.150 0.092 0.103 0.499 129 R N -0.169 120.354 120.500 0.038 0.000 2.198 129 R HA 0.210 4.765 4.340 -0.009 -0.220 0.339 129 R C -0.662 175.617 176.300 -0.035 0.000 1.020 129 R CA -0.057 56.052 56.100 0.015 0.000 0.864 129 R CB 0.254 30.593 30.300 0.065 0.000 1.105 129 R HN 0.403 8.712 8.270 0.065 0.000 0.463 130 S N 2.872 118.488 115.700 -0.139 0.000 2.625 130 S HA 0.400 4.748 4.470 -0.281 -0.047 0.271 130 S C -2.440 171.867 174.600 -0.488 0.000 1.161 130 S CA -0.751 57.230 58.200 -0.364 0.000 0.820 130 S CB 3.959 66.835 63.200 -0.541 0.000 1.137 130 S HN 0.105 8.340 8.310 -0.124 0.000 0.470 131 V N -3.799 115.680 119.914 -0.726 0.000 3.078 131 V HA 1.068 5.013 4.120 -0.539 -0.149 0.311 131 V C -2.528 172.971 176.094 -0.990 0.000 1.138 131 V CA -2.466 59.467 62.300 -0.611 0.000 1.007 131 V CB 3.458 35.201 31.823 -0.133 0.000 1.045 131 V HN 0.346 8.033 8.190 -0.838 0.000 0.432 132 F N -1.184 118.756 119.950 -0.017 0.000 2.626 132 F HA 0.683 5.485 4.527 0.208 -0.149 0.311 132 F C -1.333 174.519 175.800 0.087 0.000 1.088 132 F CA -1.844 56.188 58.000 0.054 0.000 0.949 132 F CB 4.308 43.207 39.000 -0.168 0.000 1.322 132 F HN 0.402 8.620 8.300 -0.136 0.000 0.461 133 V N -1.421 118.708 119.914 0.358 0.000 2.841 133 V HA 0.745 5.136 4.120 0.172 -0.168 0.310 133 V C -1.478 174.767 176.094 0.251 0.000 1.090 133 V CA -1.071 61.367 62.300 0.231 0.000 0.930 133 V CB 3.773 35.694 31.823 0.164 0.000 1.014 133 V HN 0.566 9.038 8.190 0.470 0.000 0.425 134 L N 3.786 125.125 121.223 0.192 0.000 2.409 134 L HA 0.684 5.363 4.340 0.200 -0.219 0.272 134 L C -1.323 175.627 176.870 0.132 0.000 0.980 134 L CA -1.579 53.370 54.840 0.182 0.000 0.826 134 L CB 3.328 45.503 42.059 0.192 0.000 1.268 134 L HN 0.982 9.307 8.230 0.158 0.000 0.407 135 D N 4.336 124.807 120.400 0.117 0.000 2.361 135 D HA -0.071 4.618 4.640 0.081 0.000 0.239 135 D C 0.909 177.255 176.300 0.078 0.000 1.200 135 D CA -0.284 53.769 54.000 0.088 0.000 0.915 135 D CB 1.896 42.745 40.800 0.080 0.000 1.170 135 D HN 0.550 8.997 8.370 0.128 0.000 0.444 136 E N -0.117 120.120 120.200 0.062 0.000 2.401 136 E HA -0.256 4.305 4.350 0.057 -0.176 0.199 136 E C 0.007 176.634 176.600 0.046 0.000 1.023 136 E CA 2.129 58.560 56.400 0.052 0.000 0.859 136 E CB -0.245 29.480 29.700 0.042 0.000 0.780 136 E HN 0.323 8.717 8.360 0.057 0.000 0.523 137 N N -4.199 114.529 118.700 0.047 0.000 2.467 137 N HA -0.030 4.728 4.740 0.031 0.000 0.184 137 N C 0.237 175.772 175.510 0.041 0.000 1.106 137 N CA 0.568 53.641 53.050 0.039 0.000 0.892 137 N CB 0.941 39.449 38.487 0.036 0.000 0.969 137 N HN -0.859 7.725 8.380 0.052 -0.172 0.454 138 G N -0.718 108.117 108.800 0.058 0.000 2.160 138 G HA2 -0.458 3.584 3.960 0.090 0.000 0.244 138 G HA3 -0.458 3.531 3.960 0.047 0.000 0.244 138 G C -1.601 173.344 174.900 0.075 0.000 1.022 138 G CA 0.607 45.748 45.100 0.068 0.000 0.741 138 G HN 0.377 8.518 8.290 0.067 0.189 0.508 139 K N -0.624 119.825 120.400 0.081 0.000 2.174 139 K HA 0.469 4.984 4.320 0.069 -0.154 0.275 139 K C -0.287 176.394 176.600 0.134 0.000 1.015 139 K CA -0.731 55.608 56.287 0.086 0.000 0.933 139 K CB 1.911 34.454 32.500 0.071 0.000 1.025 139 K HN -0.798 7.500 8.250 0.080 0.000 0.463 140 V N 5.504 125.511 119.914 0.155 0.000 2.479 140 V HA -0.104 4.354 4.120 0.278 -0.171 0.281 140 V C 0.706 176.920 176.094 0.200 0.000 1.031 140 V CA 1.017 63.455 62.300 0.229 0.000 1.038 140 V CB -1.001 30.979 31.823 0.262 0.000 0.981 140 V HN 0.746 9.006 8.190 0.116 0.000 0.478 141 V N 8.367 128.417 119.914 0.227 0.000 2.825 141 V HA 0.009 4.229 4.120 0.167 0.000 0.246 141 V C -0.539 175.731 176.094 0.293 0.000 1.068 141 V CA 0.877 63.304 62.300 0.212 0.000 1.088 141 V CB 0.548 32.481 31.823 0.183 0.000 0.733 141 V HN 0.754 8.978 8.190 0.254 0.118 0.468 142 Y N -1.791 118.608 120.300 0.166 0.000 2.552 142 Y HA 0.010 4.646 4.550 0.144 0.000 0.337 142 Y C -3.025 173.018 175.900 0.239 0.000 1.094 142 Y CA -0.334 57.862 58.100 0.159 0.000 1.028 142 Y CB 3.905 42.430 38.460 0.107 0.000 1.321 142 Y HN -0.858 7.663 8.280 0.400 0.000 0.456 143 A N 3.804 126.639 122.820 0.025 0.000 2.520 143 A HA 0.681 5.334 4.320 0.288 -0.160 0.298 143 A C -2.438 175.034 177.584 -0.186 0.000 1.051 143 A CA -0.589 51.565 52.037 0.194 0.000 0.690 143 A CB 3.204 22.567 19.000 0.606 0.000 1.281 143 A HN 0.113 7.951 8.150 -0.521 0.000 0.402 144 E N 2.280 122.356 120.200 -0.206 0.000 2.352 144 E HA 0.368 4.776 4.350 0.097 0.000 0.280 144 E C -2.379 174.086 176.600 -0.225 0.000 0.930 144 E CA -0.206 56.151 56.400 -0.072 0.000 0.765 144 E CB 4.207 33.919 29.700 0.019 0.000 1.219 144 E HN 0.315 8.379 8.360 -0.494 0.000 0.434 145 Y N 3.331 123.612 120.300 -0.032 0.000 2.363 145 Y HA 0.176 4.722 4.550 -0.006 0.000 0.325 145 Y C -0.490 175.418 175.900 0.013 0.000 0.984 145 Y CA -1.569 56.539 58.100 0.012 0.000 1.248 145 Y CB 0.697 39.202 38.460 0.075 0.000 1.116 145 Y HN 0.251 8.743 8.280 0.354 0.000 0.470 146 V N 5.091 125.069 119.914 0.107 0.000 2.493 146 V HA -0.263 3.892 4.120 0.059 0.000 0.292 146 V C 0.033 176.190 176.094 0.105 0.000 1.016 146 V CA 0.960 63.306 62.300 0.076 0.000 1.097 146 V CB -0.291 31.558 31.823 0.044 0.000 0.947 146 V HN -0.348 7.873 8.190 0.052 0.000 0.479 147 S N 5.270 121.019 115.700 0.082 0.000 2.500 147 S HA -0.278 4.248 4.470 0.094 0.000 0.239 147 S C -0.609 174.039 174.600 0.080 0.000 0.989 147 S CA 2.312 60.559 58.200 0.078 0.000 0.951 147 S CB 0.479 63.709 63.200 0.051 0.000 0.759 147 S HN 0.347 8.697 8.310 0.066 0.000 0.523 148 E N -1.648 118.598 120.200 0.078 0.000 2.244 148 E HA 0.429 4.999 4.350 0.098 -0.162 0.260 148 E C -0.821 175.843 176.600 0.108 0.000 0.884 148 E CA -1.258 55.192 56.400 0.083 0.000 0.777 148 E CB 2.514 32.243 29.700 0.047 0.000 1.197 148 E HN -0.741 7.573 8.360 0.071 0.088 0.416 149 A N 6.987 129.903 122.820 0.161 0.000 2.019 149 A HA -0.211 4.194 4.320 0.142 0.000 0.219 149 A C 0.668 178.357 177.584 0.176 0.000 1.164 149 A CA 3.395 55.543 52.037 0.185 0.000 0.644 149 A CB 0.199 19.357 19.000 0.264 0.000 0.805 149 A HN 1.086 9.348 8.150 0.188 0.000 0.449 150 T N -5.361 109.280 114.554 0.145 0.000 3.148 150 T HA -0.163 4.261 4.350 0.124 0.000 0.253 150 T C 0.054 174.811 174.700 0.095 0.000 1.134 150 T CA 0.782 62.940 62.100 0.098 0.000 1.051 150 T CB -0.463 68.410 68.868 0.009 0.000 0.959 150 T HN 0.341 8.629 8.240 0.128 0.029 0.525 151 N N 1.218 119.977 118.700 0.097 0.000 2.380 151 N HA 0.084 4.903 4.740 0.131 0.000 0.290 151 N C -2.667 172.908 175.510 0.108 0.000 1.236 151 N CA -1.292 51.807 53.050 0.082 0.000 0.780 151 N CB 2.887 41.377 38.487 0.006 0.000 1.438 151 N HN -0.644 7.706 8.380 0.096 0.088 0.491 152 H N -3.915 115.177 119.070 0.036 0.000 2.797 152 H HA 0.487 5.061 4.556 0.031 0.000 0.372 152 H C -2.255 173.090 175.328 0.029 0.000 1.168 152 H CA -3.280 52.789 56.048 0.037 0.000 1.163 152 H CB 1.098 30.890 29.762 0.049 0.000 1.778 152 H HN 0.128 8.201 8.280 -0.346 0.000 0.551 153 P HA 0.014 4.398 4.420 -0.060 0.000 0.273 153 P C -2.072 175.215 177.300 -0.023 0.000 1.250 153 P CA -0.652 62.444 63.100 -0.007 0.000 0.793 153 P CB 1.581 33.303 31.700 0.037 0.000 1.011 154 N N -1.230 117.399 118.700 -0.118 0.000 2.422 154 N HA 0.042 4.620 4.740 -0.269 0.000 0.266 154 N C 1.407 176.665 175.510 -0.420 0.000 1.007 154 N CA -1.892 50.986 53.050 -0.288 0.000 0.941 154 N CB 0.962 39.271 38.487 -0.297 0.000 1.115 154 N HN 0.095 8.420 8.380 -0.091 0.000 0.492 155 Y N 4.405 124.569 120.300 -0.228 0.000 2.384 155 Y HA -0.343 3.990 4.550 -0.363 0.000 0.289 155 Y C 1.012 176.670 175.900 -0.404 0.000 1.152 155 Y CA 0.983 58.729 58.100 -0.588 0.000 1.258 155 Y CB -1.377 36.213 38.460 -1.451 0.000 0.979 155 Y HN 0.672 8.370 8.280 -0.969 0.000 0.549 156 E N 0.047 119.680 120.200 -0.945 0.000 2.118 156 E HA -0.441 3.685 4.350 -0.374 0.000 0.195 156 E C 2.303 178.712 176.600 -0.318 0.000 0.992 156 E CA 2.929 59.032 56.400 -0.494 0.000 0.804 156 E CB -0.570 28.882 29.700 -0.413 0.000 0.741 156 E HN -0.217 7.600 8.360 -1.400 -0.297 0.458 157 K N -1.974 118.229 120.400 -0.329 0.000 1.985 157 K HA -0.071 4.105 4.320 -0.241 0.000 0.210 157 K C 0.281 176.502 176.600 -0.631 0.000 1.047 157 K CA 3.999 60.074 56.287 -0.353 0.000 0.932 157 K CB -2.406 29.970 32.500 -0.208 0.000 0.716 157 K HN -0.508 7.501 8.250 -0.365 0.022 0.439 158 P HA -0.033 3.869 4.420 -0.863 0.000 0.221 158 P C 1.580 178.780 177.300 -0.167 0.000 1.150 158 P CA 2.056 64.867 63.100 -0.482 0.000 0.800 158 P CB -0.330 31.277 31.700 -0.155 0.000 0.787 159 I N 0.403 120.923 120.570 -0.082 0.000 2.163 159 I HA -0.537 3.657 4.170 0.041 0.000 0.243 159 I C 1.722 177.801 176.117 -0.062 0.000 1.085 159 I CA 3.541 64.825 61.300 -0.027 0.000 1.347 159 I CB -0.225 37.755 38.000 -0.033 0.000 1.044 159 I HN -0.366 7.658 8.210 -0.133 0.105 0.408 160 E N -1.104 119.030 120.200 -0.110 0.000 2.153 160 E HA -0.404 3.921 4.350 -0.042 0.000 0.194 160 E C 2.621 179.196 176.600 -0.042 0.000 0.988 160 E CA 3.145 59.503 56.400 -0.069 0.000 0.811 160 E CB -0.279 29.379 29.700 -0.069 0.000 0.746 160 E HN 0.240 8.400 8.360 -0.159 0.105 0.466 161 A N -0.895 121.875 122.820 -0.082 0.000 1.873 161 A HA -0.295 4.056 4.320 0.051 0.000 0.215 161 A C 1.635 179.230 177.584 0.018 0.000 1.186 161 A CA 2.873 54.907 52.037 -0.005 0.000 0.616 161 A CB -0.530 18.458 19.000 -0.020 0.000 0.823 161 A HN -0.565 7.381 8.150 -0.195 0.088 0.442 162 A N -1.992 120.829 122.820 0.001 0.000 1.897 162 A HA -0.244 4.101 4.320 0.042 0.000 0.215 162 A C 1.934 179.532 177.584 0.024 0.000 1.181 162 A CA 2.925 54.977 52.037 0.026 0.000 0.620 162 A CB -0.295 18.723 19.000 0.030 0.000 0.821 162 A HN 0.142 8.271 8.150 -0.034 0.000 0.443 163 K N -2.355 118.054 120.400 0.014 0.000 2.280 163 K HA -0.291 4.040 4.320 0.017 0.000 0.202 163 K C 1.352 177.962 176.600 0.017 0.000 1.047 163 K CA 2.397 58.693 56.287 0.014 0.000 0.942 163 K CB -0.603 31.902 32.500 0.008 0.000 0.739 163 K HN 0.402 8.545 8.250 0.005 0.109 0.457 164 A N -2.101 120.731 122.820 0.021 0.000 2.015 164 A HA -0.099 4.235 4.320 0.023 0.000 0.219 164 A C 1.032 178.634 177.584 0.031 0.000 1.163 164 A CA 2.151 54.205 52.037 0.027 0.000 0.646 164 A CB -0.459 18.562 19.000 0.035 0.000 0.806 164 A HN -0.465 7.555 8.150 0.021 0.142 0.448 165 L N -2.783 118.461 121.223 0.034 0.000 2.470 165 L HA -0.028 4.333 4.340 0.036 0.000 0.219 165 L C 1.883 178.771 176.870 0.030 0.000 1.071 165 L CA 1.229 56.091 54.840 0.036 0.000 0.850 165 L CB 0.821 42.908 42.059 0.046 0.000 1.040 165 L HN -0.447 7.659 8.230 0.035 0.145 0.475 166 V N -5.131 114.798 119.914 0.026 0.000 3.141 166 V HA -0.150 3.983 4.120 0.023 0.000 0.265 166 V C 0.574 176.680 176.094 0.019 0.000 1.126 166 V CA 1.112 63.425 62.300 0.022 0.000 1.141 166 V CB -0.533 31.301 31.823 0.019 0.000 0.743 166 V HN -0.407 7.799 8.190 0.027 0.000 0.492 167 K N 0.000 120.411 120.400 0.019 0.000 2.780 167 K HA 0.000 4.328 4.320 0.014 0.000 0.191 167 K CA 0.000 56.297 56.287 0.016 0.000 0.838 167 K CB 0.000 32.510 32.500 0.016 0.000 1.064 167 K HN 0.000 8.199 8.250 0.021 0.063 0.543