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 1x51_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRK ASRKPPREES SATCVLEQPG ALGAQILLVQ RPNSGLLAGL DATA SEQUENCE WEFPSVTWEP SEQLQRKALL QELQRWAGPL PATHLRHLGE VVHTFSHIKL DATA SEQUENCE TYQVYGLALE GQTPVTTVPP GARWLTQEEF HTAAVSTAMK KVFRVYQGQS DATA SEQUENCE GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 S N 2.644 118.383 115.700 0.065 0.000 2.611 2 S HA -0.075 4.422 4.470 0.046 0.000 0.317 2 S C 0.104 174.728 174.600 0.039 0.000 1.208 2 S CA 0.452 58.694 58.200 0.070 0.000 1.217 2 S CB 0.353 63.649 63.200 0.161 0.000 1.085 2 S HN -0.092 8.266 8.310 0.079 0.000 0.529 3 S N 3.987 119.691 115.700 0.008 0.000 2.617 3 S HA 0.094 4.570 4.470 0.010 0.000 0.269 3 S C 0.343 174.934 174.600 -0.015 0.000 1.292 3 S CA 0.627 58.826 58.200 -0.001 0.000 1.010 3 S CB 0.894 64.089 63.200 -0.009 0.000 0.944 3 S HN 0.158 8.467 8.310 -0.002 0.000 0.536 4 G N 1.350 110.144 108.800 -0.010 0.000 2.781 4 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.683 4 G HA3 -0.250 3.689 3.960 -0.036 0.000 0.683 4 G C -2.155 172.744 174.900 -0.002 0.000 1.390 4 G CA -0.517 44.573 45.100 -0.017 0.000 0.850 4 G HN 0.211 8.499 8.290 -0.003 0.000 0.557 5 S N 0.761 116.459 115.700 -0.004 0.000 2.593 5 S HA 0.260 4.748 4.470 0.030 0.000 0.297 5 S C -0.884 173.723 174.600 0.012 0.000 1.112 5 S CA -0.420 57.788 58.200 0.013 0.000 1.043 5 S CB 1.685 64.891 63.200 0.010 0.000 1.054 5 S HN 0.072 8.374 8.310 -0.015 0.000 0.516 6 S N 2.280 118.006 115.700 0.044 0.000 2.449 6 S HA 0.149 4.631 4.470 0.020 0.000 0.310 6 S C 0.299 174.926 174.600 0.046 0.000 1.096 6 S CA -0.207 58.027 58.200 0.057 0.000 1.095 6 S CB 1.263 64.555 63.200 0.152 0.000 1.007 6 S HN 0.071 8.415 8.310 0.057 0.000 0.474 7 G N 4.621 113.436 108.800 0.026 0.000 3.026 7 G HA2 -0.108 3.863 3.960 0.018 0.000 0.252 7 G HA3 -0.108 3.870 3.960 0.029 0.000 0.252 7 G C -1.277 173.628 174.900 0.008 0.000 1.070 7 G CA -0.778 44.335 45.100 0.021 0.000 1.183 7 G HN 0.314 8.611 8.290 0.011 0.000 0.571 8 P HA 0.029 4.446 4.420 -0.007 0.000 0.239 8 P C 0.046 177.344 177.300 -0.005 0.000 1.184 8 P CA 0.101 63.196 63.100 -0.008 0.000 0.760 8 P CB 0.370 32.058 31.700 -0.020 0.000 0.884 9 R N -2.612 117.888 120.500 0.000 0.000 2.083 9 R HA -0.288 4.052 4.340 -0.000 0.000 0.237 9 R C 1.138 177.438 176.300 0.001 0.000 1.137 9 R CA 1.099 57.200 56.100 0.002 0.000 0.951 9 R CB -0.530 29.774 30.300 0.008 0.000 0.851 9 R HN 0.163 8.328 8.270 0.004 0.108 0.434 10 K N -1.366 119.035 120.400 0.002 0.000 2.218 10 K HA -0.135 4.186 4.320 0.001 0.000 0.250 10 K C -0.311 176.289 176.600 -0.000 0.000 1.024 10 K CA -0.016 56.272 56.287 0.001 0.000 0.842 10 K CB 0.304 32.806 32.500 0.003 0.000 1.041 10 K HN -0.623 7.630 8.250 0.005 0.000 0.522 11 A N -0.892 121.928 122.820 -0.000 0.000 2.600 11 A HA -0.188 4.131 4.320 -0.002 0.000 0.244 11 A C 0.507 178.091 177.584 -0.001 0.000 1.016 11 A CA 0.895 52.932 52.037 -0.001 0.000 0.778 11 A CB -0.093 18.907 19.000 -0.001 0.000 0.920 11 A HN 0.072 8.222 8.150 -0.000 0.000 0.513 12 S N 2.861 118.559 115.700 -0.002 0.000 2.589 12 S HA -0.242 4.226 4.470 -0.003 0.000 0.306 12 S C -0.240 174.360 174.600 -0.001 0.000 1.221 12 S CA 1.276 59.474 58.200 -0.002 0.000 1.159 12 S CB -0.266 62.933 63.200 -0.002 0.000 0.990 12 S HN 0.220 8.528 8.310 -0.002 0.000 0.514 13 R N 4.776 125.275 120.500 -0.001 0.000 2.756 13 R HA 0.107 4.447 4.340 0.001 0.000 0.170 13 R C -0.409 175.890 176.300 -0.001 0.000 0.800 13 R CA 0.428 56.528 56.100 -0.000 0.000 1.052 13 R CB 1.048 31.348 30.300 0.000 0.000 1.437 13 R HN 0.370 8.638 8.270 -0.003 0.000 0.607 14 K N 1.077 121.475 120.400 -0.004 0.000 2.118 14 K HA 0.507 4.824 4.320 -0.005 0.000 0.254 14 K C -1.780 174.812 176.600 -0.013 0.000 0.961 14 K CA -2.680 53.603 56.287 -0.008 0.000 0.876 14 K CB -0.105 32.388 32.500 -0.011 0.000 1.077 14 K HN -0.008 8.239 8.250 -0.005 0.000 0.440 15 P HA 0.235 4.650 4.420 -0.008 0.000 0.272 15 P C -0.839 176.428 177.300 -0.055 0.000 1.240 15 P CA -1.496 61.590 63.100 -0.023 0.000 0.791 15 P CB -0.398 31.292 31.700 -0.017 0.000 0.978 16 P HA -0.075 4.382 4.420 -0.081 -0.086 0.226 16 P C 1.089 178.308 177.300 -0.134 0.000 1.153 16 P CA 1.024 64.061 63.100 -0.105 0.000 0.777 16 P CB 0.254 31.880 31.700 -0.124 0.000 0.794 17 R N -2.652 117.744 120.500 -0.174 0.000 2.189 17 R HA -0.328 3.884 4.340 -0.214 0.000 0.252 17 R C -0.112 176.125 176.300 -0.106 0.000 1.134 17 R CA 2.717 58.716 56.100 -0.168 0.000 0.954 17 R CB -0.228 29.986 30.300 -0.143 0.000 0.890 17 R HN 0.274 8.388 8.270 -0.182 0.046 0.443 18 E N -1.245 118.898 120.200 -0.095 0.000 2.014 18 E HA 0.220 4.505 4.350 -0.109 0.000 0.275 18 E C -1.072 175.466 176.600 -0.103 0.000 0.997 18 E CA -0.935 55.404 56.400 -0.101 0.000 0.804 18 E CB -0.762 28.881 29.700 -0.095 0.000 1.090 18 E HN -0.523 7.788 8.360 -0.089 -0.004 0.401 19 E N 6.210 126.342 120.200 -0.113 0.000 2.283 19 E HA 0.317 4.607 4.350 -0.100 0.000 0.258 19 E C -1.905 174.590 176.600 -0.175 0.000 0.893 19 E CA -0.705 55.626 56.400 -0.115 0.000 0.798 19 E CB 3.651 33.299 29.700 -0.087 0.000 1.242 19 E HN -0.345 7.949 8.360 -0.109 0.000 0.414 20 S N 4.970 120.558 115.700 -0.186 0.000 2.513 20 S HA 0.660 5.104 4.470 -0.286 -0.145 0.299 20 S C -1.194 173.363 174.600 -0.071 0.000 1.087 20 S CA -0.845 57.218 58.200 -0.228 0.000 1.012 20 S CB 2.550 65.456 63.200 -0.491 0.000 1.044 20 S HN 0.299 8.534 8.310 -0.124 0.000 0.485 21 S N 2.414 118.038 115.700 -0.126 0.000 2.550 21 S HA 0.328 5.024 4.470 0.117 -0.156 0.270 21 S C -2.425 172.250 174.600 0.124 0.000 1.145 21 S CA -0.240 57.945 58.200 -0.025 0.000 0.852 21 S CB 4.287 67.361 63.200 -0.209 0.000 1.119 21 S HN 0.811 8.985 8.310 -0.227 0.000 0.465 22 A N 1.851 124.803 122.820 0.221 0.000 2.293 22 A HA 0.448 4.996 4.320 0.379 0.000 0.312 22 A C -1.714 176.067 177.584 0.328 0.000 1.309 22 A CA -1.349 50.889 52.037 0.335 0.000 0.839 22 A CB 1.922 21.134 19.000 0.354 0.000 1.155 22 A HN 0.999 9.258 8.150 0.182 0.000 0.501 23 T N 4.974 119.758 114.554 0.383 0.000 2.907 23 T HA 0.357 4.970 4.350 0.270 -0.101 0.284 23 T C -1.475 173.414 174.700 0.315 0.000 1.004 23 T CA -0.911 61.387 62.100 0.330 0.000 1.063 23 T CB 1.772 70.858 68.868 0.362 0.000 0.992 23 T HN -0.058 8.430 8.240 0.414 0.000 0.483 24 C N 5.833 125.246 119.300 0.187 0.000 2.707 24 C HA 0.394 5.130 4.460 0.168 -0.175 0.313 24 C C -1.432 173.469 174.990 -0.149 0.000 1.209 24 C CA -2.931 56.137 59.018 0.084 0.000 1.635 24 C CB 2.955 30.725 27.740 0.050 0.000 2.206 24 C HN -0.044 8.284 8.230 0.163 0.000 0.485 25 V N 6.067 125.739 119.914 -0.403 0.000 2.347 25 V HA 0.158 3.746 4.120 -0.886 0.000 0.280 25 V C -2.063 173.660 176.094 -0.618 0.000 1.021 25 V CA -0.823 60.973 62.300 -0.841 0.000 0.847 25 V CB 1.866 32.753 31.823 -1.560 0.000 0.990 25 V HN 0.789 8.682 8.190 -0.318 0.106 0.444 26 L N 8.791 129.743 121.223 -0.452 0.000 2.275 26 L HA 0.834 5.336 4.340 -0.131 -0.240 0.288 26 L C -2.198 174.585 176.870 -0.144 0.000 1.046 26 L CA -1.489 53.222 54.840 -0.214 0.000 0.805 26 L CB 2.083 44.065 42.059 -0.129 0.000 1.193 26 L HN 0.385 8.311 8.230 -0.507 0.000 0.426 27 E N 6.424 126.652 120.200 0.048 0.000 2.317 27 E HA 0.628 5.276 4.350 0.250 -0.148 0.270 27 E C -2.356 174.400 176.600 0.260 0.000 0.885 27 E CA -2.112 54.398 56.400 0.184 0.000 0.760 27 E CB 4.014 33.803 29.700 0.149 0.000 1.227 27 E HN 0.184 8.579 8.360 0.059 0.000 0.434 28 Q N 1.045 121.015 119.800 0.283 0.000 2.379 28 Q HA 0.583 4.998 4.340 0.124 0.000 0.278 28 Q C -2.838 173.211 176.000 0.081 0.000 1.068 28 Q CA -3.098 52.788 55.803 0.139 0.000 0.816 28 Q CB 2.475 31.220 28.738 0.013 0.000 1.387 28 Q HN 0.420 8.898 8.270 0.346 0.000 0.413 29 P HA 0.173 4.805 4.420 0.047 -0.184 0.271 29 P C -0.835 176.464 177.300 -0.001 0.000 1.216 29 P CA -0.540 62.578 63.100 0.030 0.000 0.771 29 P CB 0.193 31.908 31.700 0.024 0.000 0.864 30 G N 1.033 109.839 108.800 0.010 0.000 2.766 30 G HA2 0.132 4.076 3.960 -0.027 0.000 0.288 30 G HA3 0.132 4.204 3.960 -0.004 -0.115 0.288 30 G C -1.232 173.671 174.900 0.004 0.000 1.408 30 G CA -0.831 44.265 45.100 -0.006 0.000 0.852 30 G HN -0.514 7.663 8.290 0.027 0.129 0.487 31 A N -0.855 121.963 122.820 -0.002 0.000 1.881 31 A HA -0.219 4.101 4.320 0.001 0.000 0.219 31 A C 2.367 179.959 177.584 0.013 0.000 1.215 31 A CA 2.527 54.566 52.037 0.003 0.000 0.648 31 A CB -0.414 18.587 19.000 0.001 0.000 0.832 31 A HN 0.158 8.302 8.150 -0.011 0.000 0.455 32 L N -2.433 118.802 121.223 0.020 0.000 2.012 32 L HA -0.356 3.998 4.340 0.023 0.000 0.210 32 L C 0.994 177.883 176.870 0.032 0.000 1.073 32 L CA 1.572 56.429 54.840 0.028 0.000 0.748 32 L CB -0.234 41.847 42.059 0.037 0.000 0.891 32 L HN -0.179 8.063 8.230 0.019 0.000 0.431 33 G N -4.960 103.862 108.800 0.038 0.000 4.386 33 G HA2 -0.143 3.836 3.960 0.032 0.000 0.183 33 G HA3 -0.143 3.844 3.960 0.046 0.000 0.183 33 G C -2.054 172.878 174.900 0.053 0.000 1.226 33 G CA -0.017 45.108 45.100 0.042 0.000 0.926 33 G HN -0.359 7.955 8.290 0.039 0.000 0.306 34 A N 2.449 125.313 122.820 0.074 0.000 2.547 34 A HA 0.603 5.162 4.320 0.090 -0.185 0.300 34 A C -2.885 174.781 177.584 0.138 0.000 1.061 34 A CA 0.205 52.301 52.037 0.099 0.000 0.808 34 A CB 2.197 21.256 19.000 0.099 0.000 1.304 34 A HN -0.402 7.795 8.150 0.078 0.000 0.393 35 Q N 2.351 122.259 119.800 0.180 0.000 2.345 35 Q HA 0.531 4.988 4.340 0.196 0.000 0.268 35 Q C -1.946 174.258 176.000 0.341 0.000 1.054 35 Q CA -1.659 54.288 55.803 0.241 0.000 0.835 35 Q CB 3.045 31.936 28.738 0.256 0.000 1.339 35 Q HN 0.131 8.503 8.270 0.170 0.000 0.447 36 I N -4.924 115.776 120.570 0.216 0.000 3.062 36 I HA 0.861 5.223 4.170 0.077 -0.146 0.318 36 I C -1.659 174.333 176.117 -0.207 0.000 1.026 36 I CA -2.378 58.938 61.300 0.027 0.000 1.096 36 I CB 2.287 40.211 38.000 -0.127 0.000 1.348 36 I HN 0.103 8.421 8.210 0.180 0.000 0.543 37 L N -1.155 119.701 121.223 -0.613 0.000 2.331 37 L HA 0.479 4.185 4.340 -1.056 0.000 0.275 37 L C -1.994 174.686 176.870 -0.316 0.000 1.022 37 L CA -1.057 53.225 54.840 -0.930 0.000 0.812 37 L CB 3.155 44.353 42.059 -1.435 0.000 1.257 37 L HN -0.229 7.680 8.230 -0.535 0.000 0.435 38 L N 3.476 124.550 121.223 -0.249 0.000 2.476 38 L HA 0.353 4.743 4.340 0.082 0.000 0.269 38 L C -2.684 174.154 176.870 -0.053 0.000 0.965 38 L CA -0.611 54.224 54.840 -0.008 0.000 0.845 38 L CB 4.469 46.603 42.059 0.124 0.000 1.259 38 L HN 0.614 8.611 8.230 -0.388 0.000 0.403 39 V N 2.199 121.972 119.914 -0.236 0.000 2.732 39 V HA 0.675 4.671 4.120 -0.375 -0.101 0.310 39 V C -1.965 173.913 176.094 -0.361 0.000 1.053 39 V CA -3.602 58.408 62.300 -0.484 0.000 0.957 39 V CB 2.952 34.031 31.823 -1.240 0.000 1.018 39 V HN 0.134 8.191 8.190 -0.221 0.000 0.452 40 Q N 3.244 122.712 119.800 -0.554 0.000 2.309 40 Q HA 0.730 4.913 4.340 -0.555 -0.176 0.264 40 Q C -0.684 175.081 176.000 -0.393 0.000 1.008 40 Q CA -1.583 53.802 55.803 -0.696 0.000 0.853 40 Q CB 3.349 31.175 28.738 -1.520 0.000 1.314 40 Q HN -0.223 7.715 8.270 -0.553 0.000 0.448 41 R N 3.434 123.764 120.500 -0.284 0.000 2.410 41 R HA 0.377 4.681 4.340 -0.059 0.000 0.288 41 R C -0.128 176.089 176.300 -0.138 0.000 1.051 41 R CA -2.796 53.224 56.100 -0.133 0.000 1.021 41 R CB -0.473 29.779 30.300 -0.079 0.000 1.032 41 R HN -0.116 7.964 8.270 -0.316 0.000 0.481 42 P HA 0.032 4.404 4.420 -0.080 0.000 0.226 42 P C -1.159 176.108 177.300 -0.055 0.000 1.153 42 P CA 1.137 64.202 63.100 -0.059 0.000 0.777 42 P CB 0.064 31.753 31.700 -0.018 0.000 0.794 43 N N 0.730 119.400 118.700 -0.049 0.000 2.236 43 N HA -0.177 4.546 4.740 -0.029 0.000 0.238 43 N C -1.636 173.844 175.510 -0.049 0.000 1.244 43 N CA 1.526 54.551 53.050 -0.041 0.000 0.848 43 N CB 0.391 38.857 38.487 -0.036 0.000 1.094 43 N HN -0.092 8.215 8.380 -0.046 0.045 0.448 44 S N -1.821 113.858 115.700 -0.036 0.000 2.557 44 S HA 0.171 4.617 4.470 -0.041 0.000 0.291 44 S C -0.510 174.075 174.600 -0.026 0.000 1.116 44 S CA -0.810 57.370 58.200 -0.033 0.000 0.992 44 S CB 2.465 65.650 63.200 -0.026 0.000 1.028 44 S HN -0.163 8.130 8.310 -0.029 0.000 0.484 45 G N 2.892 111.677 108.800 -0.025 0.000 2.341 45 G HA2 -0.205 3.746 3.960 -0.016 0.000 0.196 45 G HA3 -0.205 3.744 3.960 -0.018 0.000 0.196 45 G C -1.490 173.398 174.900 -0.020 0.000 1.231 45 G CA -0.740 44.348 45.100 -0.019 0.000 1.155 45 G HN 0.004 8.277 8.290 -0.028 0.000 0.529 46 L N 1.048 122.260 121.223 -0.017 0.000 2.540 46 L HA -0.174 4.160 4.340 -0.010 0.000 0.276 46 L C 0.534 177.391 176.870 -0.022 0.000 1.212 46 L CA 0.564 55.395 54.840 -0.015 0.000 0.893 46 L CB 0.586 42.637 42.059 -0.014 0.000 1.138 46 L HN 0.098 8.319 8.230 -0.016 0.000 0.491 47 L N -2.289 118.923 121.223 -0.017 0.000 4.044 47 L HA -0.349 3.979 4.340 -0.020 0.000 0.452 47 L C -0.990 175.860 176.870 -0.034 0.000 1.107 47 L CA 0.416 55.244 54.840 -0.021 0.000 0.957 47 L CB -1.981 40.069 42.059 -0.015 0.000 1.850 47 L HN 0.260 8.484 8.230 -0.010 0.000 1.040 48 A N -2.415 120.382 122.820 -0.040 0.000 2.340 48 A HA 0.309 4.596 4.320 -0.055 0.000 0.331 48 A C 0.023 177.562 177.584 -0.075 0.000 1.140 48 A CA -0.810 51.196 52.037 -0.053 0.000 0.801 48 A CB 1.836 20.811 19.000 -0.042 0.000 1.234 48 A HN -0.490 7.515 8.150 -0.033 0.125 0.469 49 G N 0.823 109.557 108.800 -0.111 0.000 2.256 49 G HA2 -0.249 3.832 3.960 -0.212 0.000 0.272 49 G HA3 -0.249 3.635 3.960 -0.127 0.000 0.272 49 G C -1.256 173.516 174.900 -0.215 0.000 1.076 49 G CA 0.516 45.516 45.100 -0.167 0.000 0.882 49 G HN 0.210 8.436 8.290 -0.107 0.000 0.497 50 L N -2.877 118.209 121.223 -0.227 0.000 2.303 50 L HA 0.465 4.720 4.340 -0.141 0.000 0.266 50 L C -0.856 175.826 176.870 -0.315 0.000 1.011 50 L CA -1.813 52.910 54.840 -0.194 0.000 0.818 50 L CB 2.388 44.394 42.059 -0.089 0.000 1.326 50 L HN -0.691 7.419 8.230 -0.200 0.000 0.435 51 W N -0.669 120.547 121.300 -0.140 0.000 2.390 51 W HA 0.068 4.754 4.660 -0.159 -0.121 0.312 51 W C -1.399 174.987 176.519 -0.222 0.000 1.123 51 W CA -0.550 56.692 57.345 -0.171 0.000 1.202 51 W CB 1.042 30.401 29.460 -0.168 0.000 1.251 51 W HN -0.155 8.129 8.180 0.173 0.000 0.511 52 E N -1.864 118.317 120.200 -0.033 0.000 2.389 52 E HA 0.108 4.259 4.350 -0.333 0.000 0.281 52 E C -1.257 175.238 176.600 -0.176 0.000 1.072 52 E CA -1.430 54.847 56.400 -0.205 0.000 0.845 52 E CB 2.807 32.405 29.700 -0.170 0.000 1.239 52 E HN 0.568 8.808 8.360 -0.021 0.108 0.434 53 F N -0.255 119.692 119.950 -0.005 0.000 2.589 53 F HA 0.065 4.476 4.527 -0.192 0.000 0.352 53 F C -0.568 175.172 175.800 -0.100 0.000 1.168 53 F CA -1.682 56.250 58.000 -0.114 0.000 1.353 53 F CB -0.965 37.958 39.000 -0.129 0.000 1.116 53 F HN 0.215 7.902 8.300 -1.021 0.000 0.608 54 P HA 0.117 4.551 4.420 0.023 0.000 0.271 54 P C -1.763 175.633 177.300 0.160 0.000 1.216 54 P CA 0.065 63.191 63.100 0.043 0.000 0.776 54 P CB 1.033 32.729 31.700 -0.007 0.000 0.881 55 S N 0.323 116.140 115.700 0.195 0.000 2.638 55 S HA 0.431 5.094 4.470 0.191 -0.078 0.274 55 S C -1.427 173.276 174.600 0.172 0.000 1.157 55 S CA -1.791 56.529 58.200 0.200 0.000 0.826 55 S CB 3.801 67.150 63.200 0.249 0.000 1.139 55 S HN -0.293 8.140 8.310 0.205 0.000 0.474 56 V N -6.108 113.890 119.914 0.142 0.000 3.167 56 V HA 0.493 4.675 4.120 0.103 0.000 0.310 56 V C -0.914 175.238 176.094 0.096 0.000 1.207 56 V CA -2.949 59.411 62.300 0.101 0.000 1.059 56 V CB 3.259 35.119 31.823 0.061 0.000 1.079 56 V HN 0.421 8.594 8.190 0.156 0.110 0.446 57 T N 0.896 115.495 114.554 0.075 0.000 2.856 57 T HA -0.300 4.111 4.350 0.101 0.000 0.329 57 T C -0.320 174.459 174.700 0.132 0.000 1.094 57 T CA 1.752 63.909 62.100 0.095 0.000 1.112 57 T CB 0.657 69.568 68.868 0.072 0.000 1.009 57 T HN 0.160 8.436 8.240 0.059 0.000 0.550 58 W N 5.988 127.282 121.300 -0.010 0.000 2.218 58 W HA 0.005 4.680 4.660 0.025 0.000 0.326 58 W C -1.656 174.866 176.519 0.005 0.000 1.276 58 W CA 0.629 57.975 57.345 0.002 0.000 1.210 58 W CB 1.005 30.454 29.460 -0.018 0.000 1.143 58 W HN -0.280 8.083 8.180 0.305 0.000 0.563 59 E N 7.280 126.915 120.200 -0.942 0.000 2.222 59 E HA 0.252 4.212 4.350 -0.649 0.000 0.267 59 E C -1.830 173.869 176.600 -1.502 0.000 0.884 59 E CA -3.850 52.003 56.400 -0.913 0.000 0.764 59 E CB 2.456 31.888 29.700 -0.448 0.000 1.169 59 E HN -0.123 7.636 8.360 -1.002 0.000 0.413 60 P HA -0.047 3.823 4.420 -0.916 0.000 0.219 60 P C -0.583 176.502 177.300 -0.360 0.000 1.150 60 P CA 0.847 63.513 63.100 -0.723 0.000 0.814 60 P CB 0.643 32.182 31.700 -0.268 0.000 0.787 61 S N -1.496 114.025 115.700 -0.298 0.000 2.513 61 S HA 0.050 4.445 4.470 -0.124 0.000 0.276 61 S C 0.724 175.224 174.600 -0.166 0.000 1.254 61 S CA -1.598 56.499 58.200 -0.173 0.000 1.053 61 S CB 1.275 64.399 63.200 -0.126 0.000 0.958 61 S HN -0.313 7.797 8.310 -0.334 0.000 0.491 62 E N 7.767 127.907 120.200 -0.099 0.000 2.331 62 E HA -0.351 3.963 4.350 -0.060 0.000 0.199 62 E C 1.098 177.665 176.600 -0.054 0.000 1.008 62 E CA 2.707 59.071 56.400 -0.059 0.000 0.843 62 E CB 0.049 29.737 29.700 -0.021 0.000 0.761 62 E HN 0.755 9.069 8.360 -0.077 0.000 0.507 63 Q N -0.442 119.315 119.800 -0.071 0.000 2.200 63 Q HA -0.087 4.221 4.340 -0.054 0.000 0.197 63 Q C 1.866 177.810 176.000 -0.094 0.000 0.953 63 Q CA 2.783 58.545 55.803 -0.067 0.000 0.851 63 Q CB 0.079 28.786 28.738 -0.052 0.000 0.938 63 Q HN -0.682 7.475 8.270 -0.079 0.065 0.488 64 L N 0.143 121.298 121.223 -0.114 0.000 2.081 64 L HA -0.314 3.966 4.340 -0.101 0.000 0.212 64 L C 2.490 179.271 176.870 -0.148 0.000 1.080 64 L CA 2.922 57.686 54.840 -0.127 0.000 0.754 64 L CB -1.388 40.582 42.059 -0.148 0.000 0.893 64 L HN -0.089 8.072 8.230 -0.114 0.000 0.433 65 Q N -1.627 118.065 119.800 -0.180 0.000 1.993 65 Q HA -0.309 3.921 4.340 -0.183 0.000 0.202 65 Q C 2.514 178.394 176.000 -0.200 0.000 0.984 65 Q CA 2.901 58.595 55.803 -0.182 0.000 0.837 65 Q CB -0.469 28.177 28.738 -0.152 0.000 0.902 65 Q HN -0.125 8.018 8.270 -0.186 0.015 0.423 66 R N -1.115 119.253 120.500 -0.219 0.000 2.083 66 R HA -0.372 3.700 4.340 -0.448 0.000 0.237 66 R C 2.527 178.724 176.300 -0.171 0.000 1.137 66 R CA 3.404 59.343 56.100 -0.269 0.000 0.951 66 R CB -0.169 30.020 30.300 -0.185 0.000 0.851 66 R HN -0.573 7.599 8.270 -0.164 0.000 0.434 67 K N -0.807 119.521 120.400 -0.120 0.000 1.977 67 K HA -0.382 3.894 4.320 -0.075 0.000 0.218 67 K C 2.257 178.809 176.600 -0.080 0.000 1.051 67 K CA 3.274 59.510 56.287 -0.086 0.000 0.953 67 K CB -0.197 32.260 32.500 -0.073 0.000 0.727 67 K HN 0.122 8.302 8.250 -0.117 0.000 0.445 68 A N -1.312 121.459 122.820 -0.081 0.000 1.933 68 A HA -0.226 4.064 4.320 -0.050 0.000 0.218 68 A C 2.046 179.597 177.584 -0.054 0.000 1.175 68 A CA 2.803 54.804 52.037 -0.061 0.000 0.628 68 A CB -0.566 18.400 19.000 -0.057 0.000 0.814 68 A HN -0.479 7.616 8.150 -0.092 0.000 0.444 69 L N -0.716 120.454 121.223 -0.089 0.000 2.051 69 L HA -0.341 3.979 4.340 -0.033 0.000 0.214 69 L C 1.799 178.638 176.870 -0.051 0.000 1.076 69 L CA 2.859 57.646 54.840 -0.088 0.000 0.758 69 L CB -0.323 41.595 42.059 -0.235 0.000 0.890 69 L HN 0.105 8.146 8.230 -0.120 0.116 0.433 70 L N -3.252 117.932 121.223 -0.065 0.000 2.044 70 L HA -0.446 3.885 4.340 -0.015 0.000 0.205 70 L C 1.929 178.796 176.870 -0.006 0.000 1.075 70 L CA 2.863 57.685 54.840 -0.030 0.000 0.747 70 L CB -0.605 41.429 42.059 -0.042 0.000 0.903 70 L HN -0.369 7.797 8.230 -0.090 0.010 0.435 71 Q N -1.607 118.180 119.800 -0.023 0.000 2.103 71 Q HA -0.594 3.729 4.340 -0.029 0.000 0.213 71 Q C 2.473 178.458 176.000 -0.024 0.000 1.008 71 Q CA 3.667 59.454 55.803 -0.027 0.000 0.879 71 Q CB -0.428 28.289 28.738 -0.035 0.000 0.946 71 Q HN -0.432 7.816 8.270 -0.036 0.000 0.413 72 E N -1.060 119.142 120.200 0.003 0.000 2.023 72 E HA -0.299 4.013 4.350 -0.063 0.000 0.196 72 E C 2.259 178.915 176.600 0.094 0.000 1.003 72 E CA 2.522 58.938 56.400 0.027 0.000 0.809 72 E CB -0.511 29.264 29.700 0.124 0.000 0.755 72 E HN -0.746 7.623 8.360 0.009 -0.005 0.449 73 L N -1.372 119.961 121.223 0.183 0.000 2.021 73 L HA -0.583 4.053 4.340 0.494 0.000 0.215 73 L C 2.270 179.265 176.870 0.209 0.000 1.074 73 L CA 3.373 58.376 54.840 0.271 0.000 0.760 73 L CB -0.223 41.920 42.059 0.140 0.000 0.889 73 L HN -0.801 7.505 8.230 0.128 0.000 0.433 74 Q N -3.315 116.536 119.800 0.085 0.000 2.112 74 Q HA -0.374 4.221 4.340 0.085 -0.203 0.206 74 Q C 3.117 179.116 176.000 -0.001 0.000 0.987 74 Q CA 2.819 58.651 55.803 0.048 0.000 0.858 74 Q CB -0.437 28.305 28.738 0.006 0.000 0.905 74 Q HN 0.142 8.446 8.270 0.057 -0.000 0.420 75 R N -1.786 118.637 120.500 -0.129 0.000 2.139 75 R HA -0.337 3.873 4.340 -0.216 0.000 0.243 75 R C 1.321 177.427 176.300 -0.324 0.000 1.145 75 R CA 2.615 58.524 56.100 -0.318 0.000 0.976 75 R CB -0.426 29.534 30.300 -0.566 0.000 0.866 75 R HN -0.382 7.715 8.270 -0.117 0.103 0.449 76 W N -3.039 118.291 121.300 0.051 0.000 2.651 76 W HA -0.097 4.607 4.660 0.072 0.000 0.311 76 W C 1.388 177.987 176.519 0.132 0.000 1.114 76 W CA 1.835 59.225 57.345 0.075 0.000 1.490 76 W CB -0.169 29.318 29.460 0.046 0.000 1.182 76 W HN -0.532 7.499 8.180 -0.017 0.139 0.495 77 A N -4.428 118.645 122.820 0.422 0.000 1.823 77 A HA 0.078 4.668 4.320 0.451 0.000 0.214 77 A C 0.420 178.133 177.584 0.216 0.000 1.225 77 A CA 1.503 53.766 52.037 0.376 0.000 0.604 77 A CB 0.242 19.502 19.000 0.434 0.000 0.878 77 A HN -0.346 8.072 8.150 0.447 0.000 0.450 78 G N -3.321 105.573 108.800 0.157 0.000 1.775 78 G HA2 -0.125 3.999 3.960 0.058 0.000 0.059 78 G HA3 -0.125 3.881 3.960 0.077 0.000 0.059 78 G C -2.893 172.043 174.900 0.060 0.000 1.152 78 G CA -0.051 45.099 45.100 0.084 0.000 1.107 78 G HN -0.207 8.188 8.290 0.175 0.000 0.323 79 P HA 0.146 4.571 4.420 0.009 0.000 0.269 79 P C -1.567 175.749 177.300 0.026 0.000 1.263 79 P CA 0.385 63.499 63.100 0.022 0.000 0.813 79 P CB -0.240 31.466 31.700 0.010 0.000 0.868 80 L N 5.639 126.869 121.223 0.011 0.000 2.362 80 L HA 0.521 4.869 4.340 0.014 0.000 0.275 80 L C -1.100 175.747 176.870 -0.039 0.000 0.998 80 L CA -3.588 51.255 54.840 0.004 0.000 0.820 80 L CB 1.653 43.727 42.059 0.024 0.000 1.270 80 L HN -0.099 8.134 8.230 0.004 0.000 0.415 81 P HA 0.091 4.423 4.420 -0.147 0.000 0.282 81 P C -1.209 176.054 177.300 -0.061 0.000 1.286 81 P CA -0.806 62.209 63.100 -0.142 0.000 0.777 81 P CB 1.412 32.898 31.700 -0.357 0.000 1.184 82 A N -3.093 119.703 122.820 -0.041 0.000 1.921 82 A HA 0.149 4.464 4.320 -0.009 0.000 0.202 82 A C 1.625 179.240 177.584 0.052 0.000 1.721 82 A CA 0.791 52.828 52.037 -0.000 0.000 1.025 82 A CB 0.305 19.299 19.000 -0.010 0.000 1.060 82 A HN 0.303 8.413 8.150 -0.067 0.000 0.535 83 T N -0.262 114.345 114.554 0.087 0.000 2.833 83 T HA -0.356 4.048 4.350 0.091 0.000 0.269 83 T C 0.700 175.521 174.700 0.203 0.000 1.054 83 T CA 3.385 65.566 62.100 0.135 0.000 1.135 83 T CB -0.158 68.799 68.868 0.147 0.000 0.869 83 T HN 0.028 8.304 8.240 0.061 0.000 0.466 84 H N -1.848 117.239 119.070 0.029 0.000 2.489 84 H HA -0.147 4.433 4.556 0.040 0.000 0.293 84 H C 0.182 175.543 175.328 0.054 0.000 1.066 84 H CA 0.213 56.285 56.048 0.040 0.000 1.305 84 H CB -0.030 29.756 29.762 0.039 0.000 1.386 84 H HN -0.310 8.148 8.280 0.334 0.022 0.551 85 L N 0.128 121.453 121.223 0.170 0.000 2.410 85 L HA 0.008 4.604 4.340 0.142 -0.171 0.273 85 L C -1.039 175.925 176.870 0.157 0.000 1.152 85 L CA -0.063 54.853 54.840 0.128 0.000 0.855 85 L CB 0.405 42.489 42.059 0.042 0.000 1.129 85 L HN -0.762 7.391 8.230 0.155 0.170 0.463 86 R N 3.578 124.213 120.500 0.225 0.000 2.535 86 R HA 0.227 4.713 4.340 0.244 0.000 0.274 86 R C -1.942 174.553 176.300 0.325 0.000 1.090 86 R CA -1.528 54.716 56.100 0.239 0.000 0.930 86 R CB 4.110 34.488 30.300 0.130 0.000 1.223 86 R HN -0.230 8.189 8.270 0.250 0.000 0.441 87 H N 6.060 125.265 119.070 0.223 0.000 2.848 87 H HA 0.070 4.454 4.556 -0.287 0.000 0.317 87 H C -0.902 174.389 175.328 -0.062 0.000 1.046 87 H CA 0.521 56.535 56.048 -0.057 0.000 1.470 87 H CB 0.773 30.463 29.762 -0.120 0.000 1.483 87 H HN 0.342 8.863 8.280 0.402 0.000 0.548 88 L N 7.760 128.613 121.223 -0.617 0.000 2.384 88 L HA 0.102 4.162 4.340 -0.467 0.000 0.261 88 L C -0.671 175.875 176.870 -0.541 0.000 1.024 88 L CA -1.007 53.539 54.840 -0.490 0.000 0.899 88 L CB -0.133 41.816 42.059 -0.182 0.000 1.243 88 L HN -0.360 7.581 8.230 -0.483 0.000 0.449 89 G N 2.790 111.192 108.800 -0.664 0.000 2.692 89 G HA2 -0.367 3.511 3.960 -0.138 0.000 0.248 89 G HA3 -0.367 3.502 3.960 -0.153 0.000 0.248 89 G C -2.164 172.689 174.900 -0.078 0.000 1.340 89 G CA -0.029 44.914 45.100 -0.261 0.000 0.896 89 G HN 0.025 7.831 8.290 -0.807 0.000 0.570 90 E N -1.309 118.926 120.200 0.058 0.000 2.458 90 E HA 0.112 4.539 4.350 0.127 0.000 0.278 90 E C -1.849 174.818 176.600 0.112 0.000 1.004 90 E CA -1.388 55.088 56.400 0.126 0.000 0.823 90 E CB 3.419 33.223 29.700 0.172 0.000 1.396 90 E HN -0.120 8.262 8.360 0.037 0.000 0.463 91 V N 1.537 121.545 119.914 0.157 0.000 2.462 91 V HA 0.233 4.424 4.120 0.120 0.000 0.288 91 V C -2.201 174.019 176.094 0.210 0.000 1.020 91 V CA -0.346 62.051 62.300 0.160 0.000 0.857 91 V CB 2.599 34.514 31.823 0.153 0.000 1.013 91 V HN 0.901 9.206 8.190 0.192 0.000 0.431 92 V N 7.679 127.685 119.914 0.154 0.000 2.326 92 V HA 0.319 4.706 4.120 0.227 -0.131 0.281 92 V C -1.117 175.052 176.094 0.124 0.000 1.015 92 V CA -1.244 61.149 62.300 0.154 0.000 0.823 92 V CB 1.036 32.908 31.823 0.081 0.000 1.009 92 V HN 0.194 8.452 8.190 0.113 0.000 0.436 93 H N 8.896 128.004 119.070 0.063 0.000 2.517 93 H HA 0.316 4.810 4.556 -0.104 0.000 0.317 93 H C -1.103 174.160 175.328 -0.108 0.000 1.080 93 H CA -1.709 54.286 56.048 -0.088 0.000 1.301 93 H CB 2.186 31.823 29.762 -0.209 0.000 1.425 93 H HN 0.004 8.486 8.280 0.337 0.000 0.471 94 T N 5.757 120.008 114.554 -0.503 0.000 2.738 94 T HA 0.210 4.542 4.350 -0.030 0.000 0.298 94 T C -1.044 173.464 174.700 -0.319 0.000 0.962 94 T CA -0.917 61.030 62.100 -0.254 0.000 0.972 94 T CB 0.286 69.048 68.868 -0.177 0.000 0.928 94 T HN 0.076 7.870 8.240 -0.743 0.000 0.474 95 F N 7.202 127.166 119.950 0.023 0.000 2.284 95 F HA -0.004 4.598 4.527 0.124 0.000 0.297 95 F C 1.381 177.217 175.800 0.060 0.000 1.215 95 F CA -0.058 57.996 58.000 0.091 0.000 1.120 95 F CB 0.612 39.692 39.000 0.133 0.000 1.426 95 F HN -0.234 8.289 8.300 0.370 0.000 0.514 96 S N -0.984 114.920 115.700 0.339 0.000 2.365 96 S HA -0.263 4.298 4.470 0.152 0.000 0.221 96 S C 0.482 175.227 174.600 0.242 0.000 1.037 96 S CA 2.369 60.705 58.200 0.227 0.000 1.060 96 S CB -0.039 63.291 63.200 0.215 0.000 0.974 96 S HN 0.063 8.646 8.310 0.456 0.000 0.427 97 H N -3.086 116.047 119.070 0.106 0.000 2.549 97 H HA 0.217 4.807 4.556 0.057 0.000 0.253 97 H C -2.053 173.317 175.328 0.069 0.000 1.170 97 H CA -0.499 55.589 56.048 0.067 0.000 0.943 97 H CB 0.371 30.156 29.762 0.039 0.000 1.849 97 H HN -0.218 8.334 8.280 0.452 0.000 0.603 98 I N -0.734 119.801 120.570 -0.059 0.000 2.969 98 I HA 0.155 4.176 4.170 -0.247 0.000 0.307 98 I C -2.311 173.869 176.117 0.105 0.000 1.149 98 I CA -0.805 60.429 61.300 -0.109 0.000 1.008 98 I CB 4.528 42.425 38.000 -0.171 0.000 1.232 98 I HN -0.637 7.495 8.210 0.149 0.167 0.435 99 K N 3.602 124.040 120.400 0.064 0.000 2.578 99 K HA 0.367 4.790 4.320 0.171 0.000 0.250 99 K C -2.455 174.211 176.600 0.110 0.000 0.955 99 K CA -1.413 54.935 56.287 0.103 0.000 0.825 99 K CB 3.016 35.525 32.500 0.014 0.000 1.151 99 K HN 0.061 8.199 8.250 -0.019 0.101 0.432 100 L N 4.833 126.196 121.223 0.234 0.000 2.334 100 L HA 0.939 5.526 4.340 0.069 -0.205 0.276 100 L C -0.746 176.218 176.870 0.157 0.000 1.014 100 L CA -1.711 53.257 54.840 0.214 0.000 0.815 100 L CB 2.893 45.257 42.059 0.510 0.000 1.268 100 L HN 0.014 8.433 8.230 0.315 0.000 0.428 101 T N 4.693 119.241 114.554 -0.010 0.000 2.934 101 T HA 0.309 4.723 4.350 0.106 0.000 0.328 101 T C -1.648 173.028 174.700 -0.040 0.000 1.068 101 T CA -0.374 61.723 62.100 -0.005 0.000 1.018 101 T CB 0.704 69.490 68.868 -0.137 0.000 1.009 101 T HN 0.519 8.676 8.240 -0.139 0.000 0.471 102 Y N 7.405 127.772 120.300 0.112 0.000 2.330 102 Y HA 0.594 5.481 4.550 0.169 -0.237 0.336 102 Y C -0.848 175.142 175.900 0.151 0.000 1.036 102 Y CA -1.456 56.733 58.100 0.147 0.000 1.125 102 Y CB 2.043 40.589 38.460 0.145 0.000 1.194 102 Y HN 0.971 9.503 8.280 0.420 0.000 0.469 103 Q N 3.449 123.432 119.800 0.304 0.000 2.360 103 Q HA 0.269 4.715 4.340 0.177 0.000 0.254 103 Q C -1.189 174.898 176.000 0.145 0.000 0.975 103 Q CA -1.543 54.385 55.803 0.208 0.000 0.912 103 Q CB 0.878 29.756 28.738 0.235 0.000 1.212 103 Q HN 0.370 8.828 8.270 0.313 0.000 0.452 104 V N 5.559 125.508 119.914 0.060 0.000 2.521 104 V HA -0.225 3.974 4.120 0.131 0.000 0.286 104 V C -0.781 175.221 176.094 -0.154 0.000 1.034 104 V CA 0.477 62.791 62.300 0.024 0.000 1.045 104 V CB -0.239 31.589 31.823 0.008 0.000 0.974 104 V HN 0.410 8.651 8.190 0.084 0.000 0.480 105 Y N 6.738 127.100 120.300 0.103 0.000 2.442 105 Y HA 0.180 4.794 4.550 0.106 0.000 0.344 105 Y C -1.010 174.885 175.900 -0.009 0.000 0.976 105 Y CA -1.168 56.978 58.100 0.076 0.000 1.040 105 Y CB 4.686 43.196 38.460 0.082 0.000 1.228 105 Y HN -0.121 8.268 8.280 0.181 0.000 0.451 106 G N 1.461 110.410 108.800 0.250 0.000 2.415 106 G HA2 0.727 4.591 3.960 -0.159 0.000 0.327 106 G HA3 0.727 4.974 3.960 0.478 0.000 0.327 106 G C -3.255 171.738 174.900 0.154 0.000 1.182 106 G CA -1.458 43.765 45.100 0.206 0.000 0.924 106 G HN 0.430 8.906 8.290 0.309 0.000 0.470 107 L N 4.145 125.395 121.223 0.045 0.000 2.596 107 L HA 0.472 4.900 4.340 0.148 0.000 0.265 107 L C -2.859 174.068 176.870 0.094 0.000 0.962 107 L CA -0.108 54.783 54.840 0.086 0.000 0.891 107 L CB 2.766 44.849 42.059 0.041 0.000 1.248 107 L HN 0.225 8.367 8.230 -0.146 0.000 0.410 108 A N 5.447 128.370 122.820 0.171 0.000 2.454 108 A HA 0.693 5.276 4.320 0.153 -0.171 0.302 108 A C -1.947 175.775 177.584 0.230 0.000 1.079 108 A CA -1.782 50.361 52.037 0.176 0.000 0.731 108 A CB 3.824 22.928 19.000 0.174 0.000 1.299 108 A HN 0.257 8.524 8.150 0.195 0.000 0.413 109 L N 1.431 122.767 121.223 0.188 0.000 2.282 109 L HA 0.122 4.624 4.340 0.270 0.000 0.287 109 L C 0.369 177.335 176.870 0.159 0.000 1.075 109 L CA -0.675 54.277 54.840 0.187 0.000 0.839 109 L CB -0.712 41.411 42.059 0.107 0.000 1.219 109 L HN -0.069 8.258 8.230 0.161 0.000 0.434 110 E N 5.216 125.536 120.200 0.201 0.000 2.033 110 E HA -0.332 4.056 4.350 0.064 0.000 0.199 110 E C 0.770 177.419 176.600 0.083 0.000 1.011 110 E CA 2.372 58.835 56.400 0.105 0.000 0.815 110 E CB 0.246 29.991 29.700 0.075 0.000 0.755 110 E HN 0.241 8.809 8.360 0.347 0.000 0.451 111 G N -4.303 104.554 108.800 0.095 0.000 5.070 111 G HA2 0.019 4.005 3.960 0.043 0.000 0.249 111 G HA3 0.019 4.007 3.960 0.047 0.000 0.249 111 G C -0.603 174.324 174.900 0.045 0.000 0.931 111 G CA -0.378 44.756 45.100 0.056 0.000 0.753 111 G HN -0.117 8.258 8.290 0.141 0.000 0.320 112 Q N -0.611 119.220 119.800 0.051 0.000 2.397 112 Q HA 0.150 4.499 4.340 0.016 0.000 0.193 112 Q C 0.205 176.208 176.000 0.004 0.000 1.083 112 Q CA -0.192 55.623 55.803 0.019 0.000 1.108 112 Q CB 0.537 29.272 28.738 -0.006 0.000 1.172 112 Q HN -0.312 8.005 8.270 0.078 0.000 0.617 113 T N -0.103 114.446 114.554 -0.008 0.000 2.919 113 T HA 0.090 4.430 4.350 -0.018 0.000 0.302 113 T C -0.928 173.756 174.700 -0.026 0.000 1.031 113 T CA -1.564 60.526 62.100 -0.017 0.000 1.127 113 T CB -0.155 68.703 68.868 -0.017 0.000 0.952 113 T HN 0.181 8.415 8.240 -0.011 0.000 0.540 114 P HA 0.124 4.488 4.420 -0.094 0.000 0.288 114 P C -1.234 176.019 177.300 -0.079 0.000 1.291 114 P CA -0.625 62.422 63.100 -0.088 0.000 0.766 114 P CB 0.753 32.381 31.700 -0.120 0.000 1.242 115 V N -2.625 117.209 119.914 -0.133 0.000 3.048 115 V HA 0.199 4.308 4.120 -0.018 0.000 0.241 115 V C -0.033 176.012 176.094 -0.083 0.000 1.129 115 V CA -0.545 61.714 62.300 -0.069 0.000 1.128 115 V CB 0.820 32.643 31.823 -0.001 0.000 0.849 115 V HN 0.184 8.231 8.190 -0.238 0.000 0.475 116 T N -2.682 111.770 114.554 -0.171 0.000 3.830 116 T HA -0.275 3.968 4.350 -0.180 0.000 0.351 116 T C -0.797 173.873 174.700 -0.050 0.000 0.758 116 T CA 1.745 63.769 62.100 -0.127 0.000 1.857 116 T CB -0.607 68.211 68.868 -0.082 0.000 1.864 116 T HN -0.055 8.021 8.240 -0.272 0.000 0.772 117 T N 0.878 115.425 114.554 -0.012 0.000 3.012 117 T HA 0.146 4.535 4.350 0.066 0.000 0.330 117 T C -2.499 172.315 174.700 0.191 0.000 1.321 117 T CA -0.480 61.666 62.100 0.075 0.000 1.067 117 T CB 2.722 71.632 68.868 0.070 0.000 1.235 117 T HN -0.619 7.556 8.240 -0.049 0.035 0.479 118 V N 3.391 123.436 119.914 0.218 0.000 2.971 118 V HA 0.257 4.748 4.120 0.350 -0.161 0.281 118 V C -2.250 173.998 176.094 0.256 0.000 1.470 118 V CA -3.263 59.229 62.300 0.319 0.000 0.966 118 V CB 3.166 35.270 31.823 0.468 0.000 1.156 118 V HN 0.174 8.461 8.190 0.162 0.000 0.441 119 P HA 0.460 4.980 4.420 0.166 0.000 0.273 119 P C -0.790 176.653 177.300 0.239 0.000 1.250 119 P CA -1.308 61.930 63.100 0.231 0.000 0.793 119 P CB -0.629 31.217 31.700 0.243 0.000 1.011 120 P HA -0.039 4.484 4.420 0.172 0.000 0.239 120 P C -0.515 176.898 177.300 0.188 0.000 1.184 120 P CA 1.061 64.263 63.100 0.170 0.000 0.760 120 P CB -0.035 31.738 31.700 0.122 0.000 0.884 121 G N -2.665 106.284 108.800 0.249 0.000 3.159 121 G HA2 0.068 4.083 3.960 0.093 0.000 0.232 121 G HA3 0.068 4.235 3.960 0.346 0.000 0.232 121 G C -2.022 172.947 174.900 0.115 0.000 1.116 121 G CA -0.729 44.502 45.100 0.220 0.000 0.767 121 G HN 0.034 8.402 8.290 0.306 0.106 0.547 122 A N 0.150 123.088 122.820 0.197 0.000 2.393 122 A HA 0.717 5.085 4.320 -0.094 -0.104 0.306 122 A C -2.258 175.435 177.584 0.181 0.000 1.050 122 A CA -1.004 51.065 52.037 0.053 0.000 0.724 122 A CB 2.759 21.769 19.000 0.017 0.000 1.248 122 A HN -0.563 7.595 8.150 0.279 0.159 0.424 123 R N 2.327 122.912 120.500 0.142 0.000 2.686 123 R HA 0.441 4.897 4.340 0.194 0.000 0.286 123 R C -1.598 174.693 176.300 -0.014 0.000 0.969 123 R CA -1.308 54.858 56.100 0.111 0.000 0.898 123 R CB 3.073 33.370 30.300 -0.004 0.000 1.183 123 R HN 0.625 8.963 8.270 0.113 0.000 0.456 124 W N 4.180 125.500 121.300 0.032 0.000 2.311 124 W HA 0.228 5.017 4.660 0.042 -0.104 0.317 124 W C -0.476 176.048 176.519 0.008 0.000 1.065 124 W CA -0.548 56.815 57.345 0.030 0.000 1.364 124 W CB 0.365 29.847 29.460 0.036 0.000 1.233 124 W HN 0.322 8.719 8.180 0.362 0.000 0.409 125 L N 0.934 122.251 121.223 0.157 0.000 2.286 125 L HA 0.725 5.223 4.340 0.106 -0.094 0.265 125 L C -0.761 176.199 176.870 0.150 0.000 1.012 125 L CA -2.990 51.915 54.840 0.108 0.000 0.818 125 L CB 2.594 44.662 42.059 0.015 0.000 1.337 125 L HN -0.154 8.117 8.230 0.069 0.000 0.438 126 T N -6.376 108.251 114.554 0.122 0.000 2.814 126 T HA 0.224 4.670 4.350 0.160 0.000 0.284 126 T C 1.393 176.180 174.700 0.146 0.000 0.998 126 T CA -1.509 60.672 62.100 0.136 0.000 0.935 126 T CB 2.247 71.181 68.868 0.110 0.000 1.167 126 T HN -0.350 8.178 8.240 0.088 -0.235 0.545 127 Q N -0.050 119.851 119.800 0.168 0.000 2.079 127 Q HA -0.341 4.098 4.340 0.166 0.000 0.200 127 Q C 2.113 178.222 176.000 0.181 0.000 0.974 127 Q CA 4.495 60.419 55.803 0.202 0.000 0.840 127 Q CB -0.029 28.893 28.738 0.306 0.000 0.898 127 Q HN 0.796 9.165 8.270 0.165 0.000 0.430 128 E N -1.953 118.352 120.200 0.174 0.000 2.274 128 E HA -0.226 4.268 4.350 0.239 0.000 0.194 128 E C 1.947 178.608 176.600 0.102 0.000 0.996 128 E CA 2.336 58.832 56.400 0.161 0.000 0.840 128 E CB -0.805 28.962 29.700 0.110 0.000 0.772 128 E HN -0.265 8.189 8.360 0.155 0.000 0.491 129 E N -0.147 120.099 120.200 0.076 0.000 2.158 129 E HA -0.167 4.176 4.350 -0.012 0.000 0.191 129 E C 1.778 178.366 176.600 -0.021 0.000 0.982 129 E CA 1.969 58.378 56.400 0.015 0.000 0.823 129 E CB 0.235 29.941 29.700 0.011 0.000 0.766 129 E HN -0.643 7.632 8.360 0.098 0.144 0.468 130 F N 0.775 120.641 119.950 -0.140 0.000 2.051 130 F HA -0.441 3.963 4.527 -0.206 0.000 0.296 130 F C 2.196 177.836 175.800 -0.266 0.000 1.122 130 F CA 3.542 61.402 58.000 -0.234 0.000 1.201 130 F CB 0.081 38.906 39.000 -0.291 0.000 0.978 130 F HN -0.399 8.000 8.300 0.165 0.000 0.472 131 H N -1.613 117.230 119.070 -0.378 0.000 2.255 131 H HA -0.362 3.786 4.556 -0.679 0.000 0.290 131 H C 1.777 176.863 175.328 -0.404 0.000 1.087 131 H CA 3.973 59.754 56.048 -0.445 0.000 1.213 131 H CB -0.198 29.472 29.762 -0.153 0.000 1.349 131 H HN -0.799 7.451 8.280 -0.049 0.000 0.487 132 T N -6.714 107.775 114.554 -0.108 0.000 2.946 132 T HA -0.281 4.005 4.350 -0.107 0.000 0.271 132 T C 0.049 174.625 174.700 -0.207 0.000 1.104 132 T CA 1.173 63.195 62.100 -0.130 0.000 1.114 132 T CB 0.318 69.133 68.868 -0.088 0.000 0.867 132 T HN -0.690 7.535 8.240 -0.025 0.000 0.513 133 A N 2.219 124.848 122.820 -0.318 0.000 2.425 133 A HA -0.016 4.134 4.320 -0.284 0.000 0.249 133 A C -0.630 176.758 177.584 -0.327 0.000 1.084 133 A CA -0.184 51.646 52.037 -0.345 0.000 0.781 133 A CB 1.033 19.790 19.000 -0.406 0.000 1.019 133 A HN -0.387 7.339 8.150 -0.365 0.206 0.490 134 A N 2.736 125.449 122.820 -0.178 0.000 2.541 134 A HA -0.073 4.164 4.320 -0.139 0.000 0.293 134 A C -1.445 176.064 177.584 -0.124 0.000 1.307 134 A CA 0.156 52.129 52.037 -0.107 0.000 0.978 134 A CB -0.934 18.068 19.000 0.003 0.000 1.111 134 A HN 0.280 8.343 8.150 -0.145 0.000 0.535 135 V N 1.864 121.637 119.914 -0.234 0.000 2.735 135 V HA 0.497 4.660 4.120 -0.170 -0.145 0.310 135 V C -0.021 175.967 176.094 -0.176 0.000 1.061 135 V CA -3.601 58.552 62.300 -0.245 0.000 0.913 135 V CB 2.881 34.430 31.823 -0.457 0.000 1.005 135 V HN -0.610 7.423 8.190 -0.262 0.000 0.428 136 S N 5.174 120.790 115.700 -0.140 0.000 2.562 136 S HA 0.017 4.427 4.470 -0.100 0.000 0.281 136 S C 1.677 176.188 174.600 -0.147 0.000 1.333 136 S CA 0.097 58.224 58.200 -0.121 0.000 1.052 136 S CB 1.389 64.530 63.200 -0.098 0.000 0.884 136 S HN 0.447 8.675 8.310 -0.136 0.000 0.506 137 T N 7.235 121.696 114.554 -0.156 0.000 2.567 137 T HA -0.498 3.795 4.350 -0.095 0.000 0.261 137 T C 1.633 176.229 174.700 -0.173 0.000 1.123 137 T CA 5.454 67.456 62.100 -0.163 0.000 1.166 137 T CB -0.274 68.445 68.868 -0.249 0.000 0.860 137 T HN 0.436 8.592 8.240 -0.141 0.000 0.436 138 A N 0.192 122.839 122.820 -0.288 0.000 1.894 138 A HA -0.427 3.762 4.320 -0.218 0.000 0.220 138 A C 2.528 179.965 177.584 -0.245 0.000 1.237 138 A CA 3.202 55.050 52.037 -0.315 0.000 0.660 138 A CB -0.561 18.122 19.000 -0.528 0.000 0.835 138 A HN 0.132 8.065 8.150 -0.361 0.000 0.461 139 M N -3.422 116.036 119.600 -0.237 0.000 2.067 139 M HA -0.350 4.079 4.480 -0.085 0.000 0.260 139 M C 2.386 178.744 176.300 0.097 0.000 1.069 139 M CA 1.632 56.873 55.300 -0.099 0.000 1.117 139 M CB -1.304 31.203 32.600 -0.154 0.000 1.334 139 M HN -0.775 7.354 8.290 -0.267 0.000 0.407 140 K N -1.615 118.834 120.400 0.083 0.000 2.293 140 K HA -0.403 4.160 4.320 0.405 0.000 0.204 140 K C 2.772 179.530 176.600 0.264 0.000 1.045 140 K CA 3.283 59.695 56.287 0.208 0.000 0.933 140 K CB -0.651 31.884 32.500 0.059 0.000 0.736 140 K HN -0.082 8.149 8.250 -0.032 0.000 0.463 141 K N -1.909 118.586 120.400 0.157 0.000 2.186 141 K HA -0.140 4.285 4.320 0.175 0.000 0.202 141 K C 2.231 178.939 176.600 0.180 0.000 1.052 141 K CA 2.501 58.879 56.287 0.152 0.000 0.965 141 K CB 0.036 32.588 32.500 0.087 0.000 0.746 141 K HN -0.179 7.940 8.250 0.075 0.175 0.457 142 V N 0.798 120.828 119.914 0.192 0.000 2.490 142 V HA -0.479 3.734 4.120 0.155 0.000 0.250 142 V C 1.308 177.558 176.094 0.261 0.000 1.061 142 V CA 4.534 66.960 62.300 0.210 0.000 1.064 142 V CB -0.053 31.911 31.823 0.235 0.000 0.670 142 V HN -0.128 8.039 8.190 0.158 0.118 0.461 143 F N 1.277 121.354 119.950 0.212 0.000 2.014 143 F HA -0.473 4.127 4.527 0.122 0.000 0.295 143 F C 0.533 176.424 175.800 0.151 0.000 1.145 143 F CA 4.104 62.204 58.000 0.165 0.000 1.178 143 F CB 0.186 39.245 39.000 0.099 0.000 0.972 143 F HN -0.506 8.083 8.300 0.510 0.017 0.476 144 R N -1.260 119.356 120.500 0.194 0.000 2.174 144 R HA -0.394 4.089 4.340 -0.078 -0.191 0.253 144 R C 2.106 178.356 176.300 -0.082 0.000 1.165 144 R CA 2.893 59.016 56.100 0.038 0.000 0.984 144 R CB -0.733 29.684 30.300 0.196 0.000 0.873 144 R HN -0.582 7.998 8.270 0.517 0.000 0.456 145 V N -0.619 119.284 119.914 -0.017 0.000 2.379 145 V HA -0.359 3.728 4.120 -0.055 0.000 0.245 145 V C 1.611 177.647 176.094 -0.096 0.000 1.044 145 V CA 2.302 64.577 62.300 -0.041 0.000 1.036 145 V CB -0.866 30.962 31.823 0.008 0.000 0.664 145 V HN -0.610 7.502 8.190 0.063 0.116 0.453 146 Y N -0.624 119.548 120.300 -0.214 0.000 2.293 146 Y HA -0.415 4.022 4.550 -0.189 0.000 0.291 146 Y C 1.678 177.398 175.900 -0.301 0.000 1.137 146 Y CA 2.587 60.539 58.100 -0.247 0.000 1.202 146 Y CB -0.067 38.232 38.460 -0.269 0.000 0.990 146 Y HN -0.342 7.873 8.280 0.039 0.088 0.537 147 Q N -2.803 116.584 119.800 -0.689 0.000 2.170 147 Q HA -0.369 3.399 4.340 -0.953 0.000 0.203 147 Q C 1.674 177.396 176.000 -0.464 0.000 0.976 147 Q CA 2.067 57.440 55.803 -0.716 0.000 0.858 147 Q CB 0.084 28.470 28.738 -0.586 0.000 0.907 147 Q HN -0.074 7.856 8.270 -0.530 0.022 0.433 148 G N -1.369 107.236 108.800 -0.325 0.000 2.863 148 G HA2 -0.387 3.469 3.960 -0.173 0.000 0.217 148 G HA3 -0.387 3.465 3.960 -0.180 0.000 0.217 148 G C 0.002 174.767 174.900 -0.225 0.000 1.315 148 G CA 0.995 45.964 45.100 -0.218 0.000 0.796 148 G HN -0.644 7.339 8.290 -0.302 0.126 0.669 149 Q N 1.970 121.636 119.800 -0.224 0.000 2.815 149 Q HA -0.120 4.130 4.340 -0.150 0.000 0.235 149 Q C -1.791 174.062 176.000 -0.245 0.000 1.354 149 Q CA 0.296 55.987 55.803 -0.186 0.000 0.953 149 Q CB -1.067 27.592 28.738 -0.133 0.000 1.613 149 Q HN 0.277 8.415 8.270 -0.220 0.000 0.572 150 S N 2.409 117.957 115.700 -0.254 0.000 2.616 150 S HA 0.160 4.509 4.470 -0.201 0.000 0.276 150 S C -1.864 172.630 174.600 -0.177 0.000 1.159 150 S CA 0.848 58.889 58.200 -0.265 0.000 1.000 150 S CB 1.032 63.930 63.200 -0.503 0.000 1.117 150 S HN -0.349 7.798 8.310 -0.216 0.034 0.464 151 G N 4.358 113.090 108.800 -0.114 0.000 2.718 151 G HA2 0.461 4.375 3.960 -0.076 0.000 0.295 151 G HA3 0.461 4.378 3.960 -0.071 0.000 0.295 151 G C -2.144 172.727 174.900 -0.049 0.000 1.421 151 G CA -1.894 43.160 45.100 -0.076 0.000 0.902 151 G HN -0.331 7.896 8.290 -0.104 0.000 0.501 152 P HA 0.024 4.437 4.420 -0.012 0.000 0.221 152 P C -0.345 176.944 177.300 -0.018 0.000 1.150 152 P CA -0.275 62.814 63.100 -0.017 0.000 0.800 152 P CB 0.595 32.291 31.700 -0.008 0.000 0.787 153 S N 0.326 116.012 115.700 -0.023 0.000 2.536 153 S HA -0.188 4.273 4.470 -0.016 0.000 0.290 153 S C 0.269 174.856 174.600 -0.022 0.000 1.302 153 S CA 0.258 58.446 58.200 -0.021 0.000 1.037 153 S CB 1.096 64.281 63.200 -0.025 0.000 0.804 153 S HN -0.434 7.834 8.310 -0.027 0.026 0.506 154 S N 2.536 118.226 115.700 -0.018 0.000 2.586 154 S HA -0.156 4.305 4.470 -0.015 0.000 0.256 154 S C -0.046 174.539 174.600 -0.024 0.000 1.392 154 S CA 0.828 59.018 58.200 -0.017 0.000 0.983 154 S CB 0.606 63.798 63.200 -0.013 0.000 0.897 154 S HN -0.026 8.275 8.310 -0.015 0.000 0.566 155 G N 0.000 108.785 108.800 -0.025 0.000 5.446 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 155 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 155 G HN 0.000 8.278 8.290 -0.020 0.000 0.925