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 1fxt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRAKRIMKEI QAVKDDPAAH ITLEFVSESD IHHLKGTFLG PPGTPYEGGK DATA SEQUENCE FVVDIEVPME YPFKPPKMQF DTKVYHPNIS SVTGAICLDI LKNAWSPVIT DATA SEQUENCE LKSALISLQA LLQSPEPNDP QDAEVAQHYL RDRESFNKTA ALWTRLYAS 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 S HA 0.000 4.529 4.470 0.098 0.000 0.327 2 S C 0.000 174.660 174.600 0.100 0.000 1.055 2 S CA 0.000 58.253 58.200 0.089 0.000 1.107 2 S CB 0.000 63.239 63.200 0.065 0.000 0.593 3 R N 7.497 128.077 120.500 0.133 0.000 2.120 3 R HA -0.256 4.343 4.340 0.265 -0.100 0.234 3 R C 1.010 177.414 176.300 0.173 0.000 1.123 3 R CA 3.118 59.333 56.100 0.192 0.000 0.975 3 R CB 0.196 30.603 30.300 0.178 0.000 0.866 3 R HN 0.695 9.039 8.270 0.124 0.000 0.446 4 A N -2.100 120.792 122.820 0.120 0.000 1.883 4 A HA -0.210 4.189 4.320 0.131 0.000 0.217 4 A C 0.635 178.276 177.584 0.095 0.000 1.186 4 A CA 2.691 54.792 52.037 0.107 0.000 0.624 4 A CB -0.469 18.575 19.000 0.074 0.000 0.822 4 A HN -0.169 8.006 8.150 0.098 0.034 0.444 5 K N -2.715 117.729 120.400 0.073 0.000 3.165 5 K HA -0.026 4.326 4.320 0.053 0.000 0.270 5 K C -0.596 176.029 176.600 0.040 0.000 1.111 5 K CA -0.182 56.136 56.287 0.052 0.000 1.216 5 K CB -0.842 31.680 32.500 0.036 0.000 1.229 5 K HN -0.178 8.116 8.250 0.073 0.000 0.435 6 R N 0.294 120.837 120.500 0.073 0.000 4.528 6 R HA 0.060 4.393 4.340 -0.011 0.000 0.121 6 R C 1.176 177.553 176.300 0.128 0.000 0.727 6 R CA 1.212 57.343 56.100 0.050 0.000 0.977 6 R CB 1.490 31.791 30.300 0.003 0.000 1.506 6 R HN -0.486 7.731 8.270 0.109 0.118 0.428 7 I N 1.588 122.294 120.570 0.228 0.000 2.208 7 I HA -0.330 3.980 4.170 0.234 0.000 0.245 7 I C 1.334 177.551 176.117 0.167 0.000 1.097 7 I CA 2.808 64.244 61.300 0.226 0.000 1.363 7 I CB -0.576 37.575 38.000 0.251 0.000 1.051 7 I HN -0.504 7.862 8.210 0.260 0.000 0.413 8 M N -3.291 116.403 119.600 0.156 0.000 2.346 8 M HA -0.387 4.185 4.480 0.154 0.000 0.263 8 M C 2.240 178.592 176.300 0.087 0.000 1.064 8 M CA 1.195 56.571 55.300 0.127 0.000 1.083 8 M CB -2.122 30.541 32.600 0.105 0.000 1.399 8 M HN -0.033 8.355 8.290 0.162 0.000 0.435 9 K N -0.461 119.981 120.400 0.070 0.000 2.025 9 K HA -0.312 4.031 4.320 0.039 0.000 0.207 9 K C 2.033 178.661 176.600 0.047 0.000 1.049 9 K CA 3.620 59.935 56.287 0.046 0.000 0.933 9 K CB -0.552 31.963 32.500 0.026 0.000 0.714 9 K HN -0.606 7.618 8.250 0.084 0.076 0.438 10 E N 0.055 120.292 120.200 0.061 0.000 2.085 10 E HA -0.324 4.051 4.350 0.042 0.000 0.194 10 E C 2.581 179.206 176.600 0.041 0.000 0.994 10 E CA 3.142 59.575 56.400 0.055 0.000 0.801 10 E CB -0.492 29.259 29.700 0.084 0.000 0.743 10 E HN -0.553 7.855 8.360 0.079 0.000 0.453 11 I N -1.663 118.941 120.570 0.056 0.000 2.127 11 I HA -0.451 3.732 4.170 0.021 0.000 0.241 11 I C 1.992 178.143 176.117 0.057 0.000 1.075 11 I CA 2.619 63.955 61.300 0.059 0.000 1.334 11 I CB -1.230 36.852 38.000 0.136 0.000 1.040 11 I HN 0.277 8.535 8.210 0.080 0.000 0.405 12 Q N 0.120 119.955 119.800 0.059 0.000 2.050 12 Q HA -0.332 4.036 4.340 0.046 0.000 0.202 12 Q C 2.139 178.158 176.000 0.033 0.000 0.980 12 Q CA 2.937 58.767 55.803 0.045 0.000 0.840 12 Q CB -0.631 28.133 28.738 0.042 0.000 0.898 12 Q HN -0.501 7.809 8.270 0.067 0.000 0.424 13 A N -1.006 121.831 122.820 0.028 0.000 1.978 13 A HA -0.250 4.080 4.320 0.017 0.000 0.220 13 A C 2.290 179.886 177.584 0.020 0.000 1.170 13 A CA 2.951 55.000 52.037 0.020 0.000 0.636 13 A CB -0.708 18.301 19.000 0.015 0.000 0.810 13 A HN -0.163 8.006 8.150 0.032 0.000 0.448 14 V N -0.883 119.044 119.914 0.023 0.000 2.379 14 V HA -0.519 3.616 4.120 0.025 0.000 0.245 14 V C 2.451 178.563 176.094 0.029 0.000 1.044 14 V CA 3.768 66.082 62.300 0.024 0.000 1.036 14 V CB -0.262 31.571 31.823 0.017 0.000 0.664 14 V HN -0.336 7.869 8.190 0.025 0.000 0.453 15 K N 0.053 120.472 120.400 0.031 0.000 2.044 15 K HA -0.356 3.985 4.320 0.034 0.000 0.210 15 K C 1.598 178.216 176.600 0.030 0.000 1.049 15 K CA 3.172 59.479 56.287 0.033 0.000 0.927 15 K CB -0.279 32.244 32.500 0.039 0.000 0.713 15 K HN -0.458 7.811 8.250 0.032 0.000 0.443 16 D N -3.387 117.029 120.400 0.026 0.000 2.264 16 D HA -0.090 4.564 4.640 0.022 0.000 0.208 16 D C -0.165 176.148 176.300 0.023 0.000 0.966 16 D CA 2.182 56.195 54.000 0.022 0.000 0.864 16 D CB 0.231 41.042 40.800 0.018 0.000 0.933 16 D HN -0.408 7.978 8.370 0.027 0.000 0.499 17 D N -1.175 119.240 120.400 0.025 0.000 2.432 17 D HA 0.395 5.049 4.640 0.023 0.000 0.265 17 D C -1.435 174.890 176.300 0.042 0.000 1.160 17 D CA -3.385 50.631 54.000 0.026 0.000 0.911 17 D CB 0.922 41.731 40.800 0.015 0.000 1.052 17 D HN -0.808 7.526 8.370 0.026 0.052 0.508 18 P HA -0.102 4.370 4.420 0.087 0.000 0.220 18 P C 1.047 178.424 177.300 0.128 0.000 1.148 18 P CA 0.903 64.052 63.100 0.082 0.000 0.803 18 P CB 0.488 32.229 31.700 0.067 0.000 0.782 19 A N -1.116 121.752 122.820 0.081 0.000 1.972 19 A HA -0.213 4.171 4.320 0.107 0.000 0.219 19 A C 1.189 178.728 177.584 -0.075 0.000 1.169 19 A CA 1.997 54.060 52.037 0.043 0.000 0.635 19 A CB -0.828 18.174 19.000 0.003 0.000 0.810 19 A HN -0.304 7.920 8.150 0.051 -0.044 0.446 20 A N -3.785 119.015 122.820 -0.033 0.000 2.225 20 A HA -0.259 3.977 4.320 -0.139 0.000 0.215 20 A C -0.058 177.559 177.584 0.054 0.000 1.164 20 A CA 0.648 52.654 52.037 -0.053 0.000 0.710 20 A CB 0.164 19.159 19.000 -0.008 0.000 0.780 20 A HN -0.649 7.774 8.150 0.003 -0.271 0.473 21 H N -8.474 110.626 119.070 0.049 0.000 3.415 21 H HA -0.318 4.279 4.556 0.069 0.000 0.213 21 H C -1.438 173.947 175.328 0.095 0.000 1.091 21 H CA 0.499 56.593 56.048 0.077 0.000 1.182 21 H CB -1.606 28.216 29.762 0.100 0.000 1.160 21 H HN -0.589 7.772 8.280 0.260 0.075 0.319 22 I N -2.422 118.252 120.570 0.173 0.000 2.412 22 I HA 0.614 5.083 4.170 0.159 -0.203 0.296 22 I C 0.632 176.791 176.117 0.070 0.000 0.987 22 I CA -2.643 58.730 61.300 0.123 0.000 1.180 22 I CB 0.529 38.582 38.000 0.088 0.000 1.340 22 I HN -0.405 7.825 8.210 0.151 0.071 0.455 23 T N 3.015 117.594 114.554 0.042 0.000 2.771 23 T HA 0.289 4.642 4.350 0.005 0.000 0.281 23 T C -0.593 174.080 174.700 -0.045 0.000 0.982 23 T CA -1.643 60.457 62.100 0.000 0.000 0.978 23 T CB 1.727 70.591 68.868 -0.007 0.000 0.930 23 T HN 0.649 8.923 8.240 0.057 0.000 0.447 24 L N 7.055 128.230 121.223 -0.080 0.000 2.475 24 L HA 0.369 4.706 4.340 -0.198 -0.116 0.253 24 L C -0.572 176.142 176.870 -0.260 0.000 1.137 24 L CA -1.064 53.664 54.840 -0.187 0.000 1.058 24 L CB -0.915 41.027 42.059 -0.195 0.000 1.382 24 L HN 0.693 8.893 8.230 -0.051 0.000 0.416 25 E N 2.022 122.102 120.200 -0.200 0.000 2.115 25 E HA 0.239 4.557 4.350 -0.054 0.000 0.282 25 E C -1.238 175.285 176.600 -0.129 0.000 0.987 25 E CA -1.944 54.388 56.400 -0.114 0.000 0.797 25 E CB 1.199 30.875 29.700 -0.041 0.000 1.086 25 E HN -0.228 8.033 8.360 -0.165 0.000 0.397 26 F N 4.268 124.193 119.950 -0.043 0.000 2.518 26 F HA -0.117 4.490 4.527 -0.083 -0.130 0.359 26 F C 0.867 176.645 175.800 -0.038 0.000 1.118 26 F CA 1.774 59.741 58.000 -0.054 0.000 1.287 26 F CB 0.627 39.600 39.000 -0.044 0.000 1.132 26 F HN 0.503 8.920 8.300 0.195 0.000 0.587 27 V N 3.722 123.743 119.914 0.179 0.000 2.591 27 V HA -0.321 3.857 4.120 0.097 0.000 0.249 27 V C 0.898 177.062 176.094 0.116 0.000 1.053 27 V CA 2.426 64.814 62.300 0.145 0.000 1.068 27 V CB 0.396 32.369 31.823 0.250 0.000 0.689 27 V HN 0.541 8.840 8.190 0.183 0.000 0.462 28 S N 1.075 116.839 115.700 0.106 0.000 2.294 28 S HA -0.128 4.357 4.470 0.025 0.000 0.182 28 S C 0.828 175.435 174.600 0.012 0.000 1.053 28 S CA 1.908 60.127 58.200 0.031 0.000 1.161 28 S CB 0.548 63.745 63.200 -0.006 0.000 0.890 28 S HN -0.152 8.258 8.310 0.166 0.000 0.448 29 E N -0.380 119.789 120.200 -0.051 0.000 3.863 29 E HA 0.196 4.541 4.350 -0.008 0.000 0.197 29 E C -1.511 174.983 176.600 -0.175 0.000 1.299 29 E CA 0.262 56.622 56.400 -0.066 0.000 1.522 29 E CB 1.410 31.070 29.700 -0.067 0.000 1.732 29 E HN 0.266 8.563 8.360 -0.104 0.000 0.560 30 S N -0.329 115.140 115.700 -0.386 0.000 2.386 30 S HA 0.225 3.810 4.470 -1.475 0.000 0.152 30 S C -1.011 173.037 174.600 -0.920 0.000 1.511 30 S CA -0.329 57.382 58.200 -0.815 0.000 1.246 30 S CB -0.108 62.877 63.200 -0.358 0.000 1.338 30 S HN -0.280 7.855 8.310 -0.291 0.000 0.409 31 D N 4.419 124.106 120.400 -1.188 0.000 2.252 31 D HA -0.020 4.457 4.640 -0.272 0.000 0.289 31 D C -0.665 175.505 176.300 -0.216 0.000 1.161 31 D CA 0.170 53.887 54.000 -0.472 0.000 1.060 31 D CB 0.631 41.320 40.800 -0.185 0.000 1.143 31 D HN -0.085 7.350 8.370 -1.559 0.000 0.519 32 I N -9.475 111.218 120.570 0.205 0.000 3.813 32 I HA 0.448 4.853 4.170 0.391 0.000 0.323 32 I C -1.888 174.496 176.117 0.446 0.000 1.536 32 I CA -1.566 59.941 61.300 0.345 0.000 1.083 32 I CB 0.000 38.134 38.000 0.223 0.000 1.265 32 I HN -0.074 8.296 8.210 0.266 0.000 0.507 33 H N -2.871 116.389 119.070 0.316 0.000 1.690 33 H HA 0.182 4.765 4.556 0.045 0.000 0.139 33 H C -1.248 174.131 175.328 0.085 0.000 1.095 33 H CA 0.354 56.486 56.048 0.141 0.000 1.028 33 H CB 1.129 30.952 29.762 0.101 0.000 0.687 33 H HN 0.055 8.937 8.280 0.403 -0.360 0.294 34 H N 4.338 123.167 119.070 -0.403 0.000 2.761 34 H HA 0.399 5.054 4.556 -0.179 -0.207 0.284 34 H C -1.687 173.553 175.328 -0.147 0.000 1.105 34 H CA -0.243 55.648 56.048 -0.262 0.000 1.352 34 H CB 0.210 29.774 29.762 -0.329 0.000 1.423 34 H HN -0.371 7.853 8.280 -0.612 -0.311 0.464 35 L N 6.567 127.456 121.223 -0.556 0.000 2.386 35 L HA 0.254 4.331 4.340 -0.438 0.000 0.271 35 L C -1.479 175.173 176.870 -0.364 0.000 0.993 35 L CA -1.214 53.352 54.840 -0.456 0.000 0.819 35 L CB 3.933 45.701 42.059 -0.484 0.000 1.294 35 L HN 0.196 8.029 8.230 -0.661 0.000 0.414 36 K N 2.568 122.815 120.400 -0.254 0.000 2.220 36 K HA 0.235 4.624 4.320 -0.201 -0.189 0.283 36 K C 0.375 176.863 176.600 -0.187 0.000 1.098 36 K CA -1.992 54.180 56.287 -0.192 0.000 0.928 36 K CB -1.511 30.916 32.500 -0.121 0.000 1.214 36 K HN 0.587 8.693 8.250 -0.240 0.000 0.442 37 G N 3.674 112.361 108.800 -0.189 0.000 2.391 37 G HA2 0.261 4.299 3.960 -0.115 0.000 0.305 37 G HA3 0.261 4.149 3.960 -0.120 0.000 0.305 37 G C -1.593 173.265 174.900 -0.069 0.000 1.072 37 G CA -0.574 44.451 45.100 -0.125 0.000 1.016 37 G HN 0.610 8.770 8.290 -0.218 0.000 0.418 38 T N 5.932 120.472 114.554 -0.023 0.000 2.791 38 T HA 0.855 5.384 4.350 -0.076 -0.225 0.288 38 T C -0.800 173.960 174.700 0.100 0.000 0.999 38 T CA -2.902 59.187 62.100 -0.019 0.000 0.952 38 T CB 2.136 70.971 68.868 -0.055 0.000 0.938 38 T HN 0.458 8.676 8.240 -0.037 0.000 0.444 39 F N 4.184 124.193 119.950 0.098 0.000 2.450 39 F HA 0.872 5.650 4.527 0.106 -0.187 0.328 39 F C -1.886 174.032 175.800 0.197 0.000 1.068 39 F CA -3.227 54.849 58.000 0.126 0.000 1.007 39 F CB 2.197 41.247 39.000 0.084 0.000 1.251 39 F HN -0.142 8.056 8.300 -0.170 0.000 0.492 40 L N -0.269 121.168 121.223 0.355 0.000 2.350 40 L HA 0.486 5.137 4.340 0.186 -0.199 0.275 40 L C 1.066 178.161 176.870 0.376 0.000 1.099 40 L CA -1.259 53.721 54.840 0.233 0.000 0.808 40 L CB 0.753 42.781 42.059 -0.051 0.000 1.149 40 L HN -0.303 8.178 8.230 0.420 0.000 0.442 41 G N 1.704 110.734 108.800 0.384 0.000 2.272 41 G HA2 -0.050 4.116 3.960 0.333 0.000 0.247 41 G HA3 -0.050 4.344 3.960 0.506 -0.131 0.247 41 G C -1.699 173.355 174.900 0.256 0.000 1.272 41 G CA -1.024 44.318 45.100 0.404 0.000 0.921 41 G HN 0.212 8.680 8.290 0.386 0.054 0.495 42 P HA 0.083 4.593 4.420 0.151 0.000 0.261 42 P C -2.421 174.969 177.300 0.150 0.000 1.203 42 P CA -0.916 62.275 63.100 0.152 0.000 0.767 42 P CB -0.209 31.553 31.700 0.104 0.000 0.785 43 P HA -0.165 4.322 4.420 0.111 0.000 0.276 43 P C 0.358 177.712 177.300 0.090 0.000 1.244 43 P CA -0.591 62.573 63.100 0.107 0.000 0.801 43 P CB 0.911 32.669 31.700 0.097 0.000 1.006 44 G N 1.973 110.819 108.800 0.077 0.000 2.298 44 G HA2 -0.360 3.634 3.960 0.057 0.000 0.287 44 G HA3 -0.360 3.638 3.960 0.063 0.000 0.287 44 G C -1.101 173.844 174.900 0.075 0.000 1.075 44 G CA 0.578 45.718 45.100 0.067 0.000 0.960 44 G HN 0.069 8.625 8.290 0.075 -0.221 0.502 45 T N -0.726 113.872 114.554 0.073 0.000 3.003 45 T HA 0.167 4.568 4.350 0.084 0.000 0.354 45 T C -1.964 172.735 174.700 -0.001 0.000 1.651 45 T CA -2.123 60.023 62.100 0.076 0.000 1.103 45 T CB 1.414 70.365 68.868 0.137 0.000 1.450 45 T HN -0.874 7.407 8.240 0.068 0.000 0.484 46 P HA -0.147 4.167 4.420 -0.177 0.000 0.223 46 P C -0.746 176.248 177.300 -0.510 0.000 1.140 46 P CA 1.540 64.440 63.100 -0.333 0.000 0.783 46 P CB 0.172 31.603 31.700 -0.448 0.000 0.759 47 Y N -5.343 115.056 120.300 0.164 0.000 2.607 47 Y HA 0.481 5.265 4.550 0.391 0.000 0.266 47 Y C -1.041 175.014 175.900 0.259 0.000 1.178 47 Y CA -2.943 55.297 58.100 0.234 0.000 1.226 47 Y CB -1.320 37.172 38.460 0.053 0.000 1.144 47 Y HN -0.158 7.943 8.280 -0.123 0.105 0.528 48 E N 0.493 120.827 120.200 0.223 0.000 2.413 48 E HA -0.385 4.234 4.350 0.194 -0.153 0.263 48 E C 0.440 177.167 176.600 0.211 0.000 1.015 48 E CA 0.789 57.305 56.400 0.193 0.000 0.916 48 E CB 0.817 30.584 29.700 0.112 0.000 0.947 48 E HN -0.668 7.706 8.360 0.127 0.062 0.440 49 G N 4.298 113.211 108.800 0.187 0.000 2.387 49 G HA2 -0.435 3.581 3.960 0.092 0.000 0.270 49 G HA3 -0.435 3.575 3.960 0.082 0.000 0.270 49 G C -1.838 173.127 174.900 0.107 0.000 0.957 49 G CA 0.433 45.605 45.100 0.120 0.000 1.352 49 G HN 0.075 8.410 8.290 0.183 0.064 0.457 50 G N -0.587 108.290 108.800 0.129 0.000 2.442 50 G HA2 -0.021 3.946 3.960 -0.036 0.000 0.296 50 G HA3 -0.021 3.993 3.960 -0.061 -0.091 0.296 50 G C -2.405 172.499 174.900 0.006 0.000 1.564 50 G CA -0.153 44.955 45.100 0.014 0.000 0.828 50 G HN -0.676 7.810 8.290 0.190 -0.082 0.571 51 K N 3.211 123.544 120.400 -0.112 0.000 2.273 51 K HA 0.317 4.754 4.320 -0.025 -0.131 0.287 51 K C -0.944 175.520 176.600 -0.225 0.000 1.089 51 K CA -0.879 55.347 56.287 -0.102 0.000 0.909 51 K CB 0.640 33.093 32.500 -0.079 0.000 1.123 51 K HN -0.188 7.978 8.250 -0.140 0.000 0.473 52 F N 7.739 127.497 119.950 -0.321 0.000 2.377 52 F HA 0.087 4.559 4.527 -0.092 0.000 0.360 52 F C -1.077 174.546 175.800 -0.295 0.000 1.147 52 F CA -0.831 56.946 58.000 -0.371 0.000 1.170 52 F CB 0.268 38.625 39.000 -1.072 0.000 1.339 52 F HN 0.676 8.952 8.300 -0.041 0.000 0.552 53 V N 5.979 125.884 119.914 -0.015 0.000 2.432 53 V HA -0.098 3.941 4.120 -0.135 0.000 0.271 53 V C -1.410 174.542 176.094 -0.236 0.000 1.046 53 V CA 0.087 62.327 62.300 -0.100 0.000 0.945 53 V CB 0.178 31.969 31.823 -0.054 0.000 0.992 53 V HN -0.329 7.858 8.190 -0.005 0.000 0.471 54 V N 8.431 128.126 119.914 -0.365 0.000 2.378 54 V HA 0.125 3.907 4.120 -0.563 0.000 0.288 54 V C -1.884 174.045 176.094 -0.274 0.000 1.016 54 V CA -1.719 60.288 62.300 -0.488 0.000 0.840 54 V CB 2.231 33.684 31.823 -0.617 0.000 0.994 54 V HN -0.170 7.853 8.190 -0.279 0.000 0.431 55 D N 7.873 128.153 120.400 -0.199 0.000 2.390 55 D HA 0.090 4.724 4.640 -0.226 -0.130 0.249 55 D C -1.295 174.866 176.300 -0.232 0.000 1.144 55 D CA 0.954 54.842 54.000 -0.187 0.000 0.880 55 D CB 1.631 42.389 40.800 -0.071 0.000 1.182 55 D HN 0.181 8.451 8.370 -0.166 0.000 0.451 56 I N 4.317 124.661 120.570 -0.375 0.000 2.497 56 I HA 0.299 4.518 4.170 -0.237 -0.191 0.284 56 I C -2.057 173.801 176.117 -0.430 0.000 1.060 56 I CA -1.108 59.988 61.300 -0.340 0.000 1.071 56 I CB 3.220 41.037 38.000 -0.304 0.000 1.216 56 I HN 0.084 7.996 8.210 -0.496 0.000 0.442 57 E N 8.279 128.372 120.200 -0.179 0.000 2.044 57 E HA 0.231 4.622 4.350 0.068 0.000 0.282 57 E C -0.903 175.595 176.600 -0.169 0.000 1.031 57 E CA -2.565 53.820 56.400 -0.024 0.000 0.824 57 E CB 0.302 30.083 29.700 0.135 0.000 1.076 57 E HN 0.037 8.322 8.360 -0.125 0.000 0.395 58 V N 4.161 123.910 119.914 -0.275 0.000 2.341 58 V HA 0.364 4.139 4.120 -0.574 0.000 0.248 58 V C -1.582 174.299 176.094 -0.355 0.000 1.107 58 V CA -2.736 59.235 62.300 -0.549 0.000 1.069 58 V CB -0.657 30.512 31.823 -1.091 0.000 1.177 58 V HN 0.131 8.204 8.190 -0.195 0.000 0.492 59 P HA -0.007 4.611 4.420 -0.051 -0.228 0.271 59 P C 1.094 178.387 177.300 -0.010 0.000 1.233 59 P CA -0.453 62.601 63.100 -0.078 0.000 0.789 59 P CB 0.855 32.515 31.700 -0.065 0.000 0.951 60 M N -0.390 119.209 119.600 -0.002 0.000 2.124 60 M HA -0.594 3.880 4.480 -0.010 0.000 0.253 60 M C 1.240 177.590 176.300 0.083 0.000 1.077 60 M CA 4.633 59.942 55.300 0.015 0.000 1.085 60 M CB -0.228 32.367 32.600 -0.007 0.000 1.320 60 M HN 0.498 8.777 8.290 -0.019 0.000 0.404 61 E N -5.124 115.145 120.200 0.114 0.000 2.438 61 E HA -0.083 4.374 4.350 0.178 0.000 0.192 61 E C -0.176 176.610 176.600 0.310 0.000 1.110 61 E CA -0.793 55.723 56.400 0.192 0.000 0.893 61 E CB -1.818 27.977 29.700 0.160 0.000 0.990 61 E HN -0.116 8.291 8.360 0.077 0.000 0.490 62 Y N 3.926 124.284 120.300 0.097 0.000 2.677 62 Y HA -0.178 4.491 4.550 0.084 -0.068 0.335 62 Y C -1.733 174.211 175.900 0.073 0.000 1.162 62 Y CA -0.331 57.815 58.100 0.077 0.000 1.483 62 Y CB 0.804 39.283 38.460 0.031 0.000 1.209 62 Y HN -0.431 7.915 8.280 0.276 0.099 0.528 63 P HA -0.138 3.713 4.420 -0.948 0.000 0.231 63 P C 0.032 177.235 177.300 -0.162 0.000 1.168 63 P CA 1.060 63.879 63.100 -0.469 0.000 0.779 63 P CB 0.535 31.903 31.700 -0.554 0.000 0.844 64 F N -1.787 118.271 119.950 0.180 0.000 2.367 64 F HA -0.204 4.519 4.527 0.326 0.000 0.298 64 F C -0.801 175.161 175.800 0.271 0.000 1.094 64 F CA 2.023 60.176 58.000 0.254 0.000 1.409 64 F CB -0.130 38.954 39.000 0.140 0.000 1.064 64 F HN -0.554 7.859 8.300 0.189 0.000 0.528 65 K N -0.945 119.613 120.400 0.263 0.000 2.172 65 K HA 0.222 4.566 4.320 0.040 0.000 0.276 65 K C -1.997 174.279 176.600 -0.541 0.000 1.013 65 K CA -3.003 53.276 56.287 -0.014 0.000 0.913 65 K CB 0.452 32.964 32.500 0.018 0.000 1.055 65 K HN -0.722 7.733 8.250 0.341 0.000 0.461 66 P HA 0.188 3.146 4.420 -2.437 0.000 0.275 66 P C -2.254 174.632 177.300 -0.690 0.000 1.228 66 P CA -1.931 60.517 63.100 -1.087 0.000 0.786 66 P CB -0.446 30.997 31.700 -0.428 0.000 0.927 67 P HA -0.163 4.162 4.420 -0.414 -0.153 0.271 67 P C -0.413 176.747 177.300 -0.233 0.000 1.216 67 P CA -0.555 62.305 63.100 -0.401 0.000 0.771 67 P CB 0.948 32.447 31.700 -0.334 0.000 0.864 68 K N 5.594 125.888 120.400 -0.177 0.000 2.083 68 K HA -0.037 4.235 4.320 -0.079 0.000 0.246 68 K C -0.748 175.798 176.600 -0.090 0.000 1.160 68 K CA -0.814 55.414 56.287 -0.099 0.000 1.060 68 K CB -0.724 31.739 32.500 -0.061 0.000 1.417 68 K HN 0.443 8.465 8.250 -0.201 0.107 0.329 69 M N 7.109 126.663 119.600 -0.077 0.000 2.201 69 M HA 0.100 4.643 4.480 -0.134 -0.143 0.345 69 M C -1.329 174.954 176.300 -0.028 0.000 1.352 69 M CA -0.057 55.193 55.300 -0.083 0.000 1.218 69 M CB -0.128 32.431 32.600 -0.067 0.000 1.512 69 M HN -0.381 7.819 8.290 -0.075 0.045 0.447 70 Q N 1.416 121.189 119.800 -0.045 0.000 2.363 70 Q HA 0.480 4.957 4.340 0.095 -0.080 0.265 70 Q C -1.194 174.833 176.000 0.044 0.000 1.032 70 Q CA -2.495 53.328 55.803 0.033 0.000 0.746 70 Q CB 1.605 30.361 28.738 0.030 0.000 1.237 70 Q HN 0.560 8.775 8.270 -0.092 0.000 0.475 71 F N 7.368 127.320 119.950 0.004 0.000 2.541 71 F HA 0.047 4.724 4.527 -0.002 -0.152 0.378 71 F C 0.631 176.409 175.800 -0.037 0.000 1.068 71 F CA 2.258 60.256 58.000 -0.004 0.000 1.199 71 F CB 0.479 39.490 39.000 0.020 0.000 1.091 71 F HN 0.604 9.036 8.300 0.362 0.085 0.555 72 D N 7.061 127.543 120.400 0.136 0.000 2.077 72 D HA -0.169 4.491 4.640 0.033 0.000 0.196 72 D C 0.905 177.229 176.300 0.041 0.000 0.986 72 D CA 3.121 57.158 54.000 0.062 0.000 0.829 72 D CB 0.254 41.066 40.800 0.021 0.000 0.983 72 D HN 0.071 8.479 8.370 0.063 0.000 0.453 73 T N 3.633 118.254 114.554 0.112 0.000 2.765 73 T HA -0.327 3.999 4.350 -0.041 0.000 0.284 73 T C -0.839 173.779 174.700 -0.137 0.000 0.946 73 T CA 1.726 63.836 62.100 0.017 0.000 1.185 73 T CB 0.147 69.039 68.868 0.040 0.000 0.887 73 T HN -0.700 7.651 8.240 0.184 0.000 0.532 74 K N 8.251 128.331 120.400 -0.533 0.000 2.339 74 K HA -0.033 4.114 4.320 -0.288 0.000 0.286 74 K C -0.532 176.011 176.600 -0.095 0.000 1.050 74 K CA -0.285 55.674 56.287 -0.548 0.000 0.956 74 K CB 0.630 32.479 32.500 -1.084 0.000 0.990 74 K HN 0.152 7.935 8.250 -0.779 0.000 0.475 75 V N 4.001 123.963 119.914 0.080 0.000 2.483 75 V HA 0.176 4.565 4.120 0.449 0.000 0.297 75 V C -1.699 174.535 176.094 0.233 0.000 1.027 75 V CA -1.231 61.194 62.300 0.209 0.000 0.855 75 V CB 2.731 34.462 31.823 -0.153 0.000 0.995 75 V HN -0.230 7.913 8.190 -0.077 0.000 0.424 76 Y N 9.902 130.234 120.300 0.053 0.000 2.594 76 Y HA -0.005 4.321 4.550 -0.373 0.000 0.344 76 Y C -2.313 173.568 175.900 -0.031 0.000 1.185 76 Y CA 0.201 58.102 58.100 -0.331 0.000 1.565 76 Y CB -0.927 36.967 38.460 -0.943 0.000 1.415 76 Y HN 0.632 9.195 8.280 0.472 0.000 0.488 77 H N 8.226 127.178 119.070 -0.196 0.000 2.954 77 H HA 0.486 5.183 4.556 0.235 0.000 0.361 77 H C -1.754 173.489 175.328 -0.141 0.000 1.122 77 H CA -2.142 53.871 56.048 -0.057 0.000 1.217 77 H CB 3.734 33.367 29.762 -0.215 0.000 1.776 77 H HN -0.344 7.876 8.280 -0.099 0.000 0.533 78 P HA -0.244 4.034 4.420 -0.237 0.000 0.216 78 P C -0.226 176.934 177.300 -0.233 0.000 1.150 78 P CA 2.581 65.460 63.100 -0.367 0.000 0.843 78 P CB 0.840 32.288 31.700 -0.420 0.000 0.787 79 N N -4.319 114.245 118.700 -0.227 0.000 2.373 79 N HA 0.122 4.999 4.740 -0.024 -0.151 0.181 79 N C -0.979 174.594 175.510 0.105 0.000 1.082 79 N CA 1.108 54.161 53.050 0.005 0.000 0.885 79 N CB 1.665 40.191 38.487 0.064 0.000 0.977 79 N HN -0.359 7.645 8.380 -0.627 0.000 0.462 80 I N -1.929 118.730 120.570 0.149 0.000 2.533 80 I HA 0.261 4.492 4.170 0.101 0.000 0.290 80 I C -2.180 173.937 176.117 0.000 0.000 1.056 80 I CA -1.027 60.318 61.300 0.075 0.000 1.057 80 I CB 3.881 41.872 38.000 -0.014 0.000 1.240 80 I HN -0.706 7.519 8.210 0.128 0.062 0.423 81 S N 4.502 120.209 115.700 0.013 0.000 2.510 81 S HA 0.010 4.586 4.470 -0.007 -0.110 0.279 81 S C 1.305 175.915 174.600 0.016 0.000 1.284 81 S CA -0.363 57.843 58.200 0.010 0.000 1.059 81 S CB 0.878 64.105 63.200 0.045 0.000 0.901 81 S HN 0.162 8.511 8.310 0.065 0.000 0.491 82 S N 9.785 125.504 115.700 0.032 0.000 2.368 82 S HA -0.123 4.665 4.470 0.375 -0.093 0.224 82 S C 0.534 175.290 174.600 0.259 0.000 1.029 82 S CA 2.866 61.189 58.200 0.205 0.000 0.988 82 S CB 0.080 63.303 63.200 0.039 0.000 0.838 82 S HN 0.342 8.844 8.310 -0.022 -0.205 0.462 83 V N 2.477 122.475 119.914 0.140 0.000 2.403 83 V HA -0.090 4.111 4.120 0.136 0.000 0.239 83 V C 1.956 178.084 176.094 0.057 0.000 1.041 83 V CA 2.903 65.270 62.300 0.111 0.000 1.051 83 V CB 0.669 32.550 31.823 0.097 0.000 0.704 83 V HN 0.104 8.714 8.190 0.093 -0.365 0.472 84 T N -3.975 110.609 114.554 0.051 0.000 2.814 84 T HA -0.059 4.313 4.350 0.037 0.000 0.254 84 T C 1.292 176.022 174.700 0.050 0.000 1.037 84 T CA 1.534 63.660 62.100 0.044 0.000 1.143 84 T CB 1.264 70.158 68.868 0.043 0.000 0.866 84 T HN -0.224 8.049 8.240 0.054 0.000 0.431 85 G N 0.100 108.944 108.800 0.073 0.000 2.612 85 G HA2 -0.290 3.881 3.960 0.183 0.000 0.200 85 G HA3 -0.290 3.739 3.960 0.115 0.000 0.200 85 G C -0.962 174.040 174.900 0.169 0.000 1.053 85 G CA -0.455 44.725 45.100 0.133 0.000 0.707 85 G HN -0.887 7.443 8.290 0.066 0.000 0.497 86 A N 2.356 125.241 122.820 0.109 0.000 2.455 86 A HA 0.045 4.552 4.320 0.095 -0.130 0.244 86 A C -1.659 175.998 177.584 0.121 0.000 1.099 86 A CA 0.593 52.690 52.037 0.099 0.000 0.786 86 A CB 1.170 20.206 19.000 0.061 0.000 1.051 86 A HN -0.402 7.796 8.150 0.081 0.000 0.508 87 I N -3.828 116.805 120.570 0.104 0.000 2.686 87 I HA 0.372 4.739 4.170 0.113 -0.130 0.295 87 I C -0.841 175.317 176.117 0.069 0.000 1.114 87 I CA -1.875 59.490 61.300 0.110 0.000 1.038 87 I CB 4.356 42.445 38.000 0.149 0.000 1.238 87 I HN -0.275 7.982 8.210 0.079 0.000 0.420 88 C N 7.978 127.313 119.300 0.058 0.000 2.239 88 C HA 0.193 4.678 4.460 0.041 0.000 0.323 88 C C -2.062 172.956 174.990 0.047 0.000 1.205 88 C CA -0.195 58.848 59.018 0.043 0.000 1.584 88 C CB -1.814 25.942 27.740 0.025 0.000 2.201 88 C HN 0.362 8.632 8.230 0.066 0.000 0.475 89 L N 7.687 128.941 121.223 0.052 0.000 2.555 89 L HA 0.426 4.790 4.340 0.040 0.000 0.264 89 L C -0.716 176.192 176.870 0.062 0.000 0.972 89 L CA 0.034 54.904 54.840 0.050 0.000 0.876 89 L CB 3.557 45.646 42.059 0.050 0.000 1.216 89 L HN -0.003 8.258 8.230 0.052 0.000 0.415 90 D N 7.879 128.312 120.400 0.055 0.000 2.097 90 D HA -0.284 4.393 4.640 0.061 0.000 0.195 90 D C 1.223 177.580 176.300 0.096 0.000 0.989 90 D CA 4.676 58.715 54.000 0.064 0.000 0.827 90 D CB 0.272 41.101 40.800 0.048 0.000 0.966 90 D HN 0.493 8.889 8.370 0.043 0.000 0.456 91 I N -4.452 116.177 120.570 0.098 0.000 2.567 91 I HA -0.207 4.111 4.170 0.162 -0.051 0.257 91 I C 0.794 177.065 176.117 0.257 0.000 1.184 91 I CA 2.206 63.590 61.300 0.140 0.000 1.451 91 I CB -0.750 37.295 38.000 0.074 0.000 1.089 91 I HN -0.236 8.017 8.210 0.071 0.000 0.441 92 L N 0.097 121.457 121.223 0.229 0.000 2.044 92 L HA -0.288 4.402 4.340 0.584 0.000 0.205 92 L C 0.803 177.805 176.870 0.221 0.000 1.075 92 L CA 2.937 57.972 54.840 0.325 0.000 0.747 92 L CB -0.003 42.168 42.059 0.188 0.000 0.903 92 L HN -0.629 7.625 8.230 0.149 0.065 0.435 93 K N -6.751 113.717 120.400 0.113 0.000 2.348 93 K HA 0.009 4.302 4.320 -0.046 0.000 0.194 93 K C 0.872 177.484 176.600 0.021 0.000 1.052 93 K CA 1.132 57.434 56.287 0.024 0.000 1.004 93 K CB 1.178 33.693 32.500 0.025 0.000 0.873 93 K HN -0.289 8.032 8.250 0.119 0.000 0.523 94 N N -2.459 116.285 118.700 0.074 0.000 2.909 94 N HA 0.112 4.878 4.740 0.043 0.000 0.243 94 N C -0.459 175.124 175.510 0.122 0.000 1.018 94 N CA 1.257 54.350 53.050 0.071 0.000 1.068 94 N CB 2.795 41.317 38.487 0.057 0.000 1.651 94 N HN -0.022 8.320 8.380 0.105 0.101 0.509 95 A N 1.293 124.203 122.820 0.150 0.000 3.016 95 A HA 0.211 4.626 4.320 0.158 0.000 0.303 95 A C -1.116 176.621 177.584 0.254 0.000 1.507 95 A CA -1.360 50.777 52.037 0.167 0.000 1.196 95 A CB -1.268 17.796 19.000 0.106 0.000 1.169 95 A HN -0.380 7.847 8.150 0.129 0.000 0.544 96 W N 4.806 126.138 121.300 0.054 0.000 2.218 96 W HA 0.005 4.871 4.660 0.042 -0.181 0.326 96 W C -0.544 176.001 176.519 0.044 0.000 1.276 96 W CA -0.484 56.894 57.345 0.054 0.000 1.210 96 W CB 0.999 30.509 29.460 0.083 0.000 1.143 96 W HN -0.617 7.796 8.180 0.389 0.000 0.563 97 S N 6.295 121.803 115.700 -0.319 0.000 2.416 97 S HA 0.307 4.671 4.470 -0.178 0.000 0.287 97 S C -0.464 173.717 174.600 -0.698 0.000 1.139 97 S CA -2.536 55.420 58.200 -0.407 0.000 1.058 97 S CB 1.099 64.077 63.200 -0.370 0.000 0.967 97 S HN 0.332 8.305 8.310 -0.561 0.000 0.495 98 P HA -0.087 4.445 4.420 -0.079 -0.159 0.222 98 P C -0.637 176.438 177.300 -0.375 0.000 1.142 98 P CA 1.509 64.424 63.100 -0.309 0.000 0.788 98 P CB 0.156 31.641 31.700 -0.359 0.000 0.767 99 V N -9.501 110.185 119.914 -0.380 0.000 3.099 99 V HA 0.197 4.153 4.120 -0.273 0.000 0.356 99 V C -1.282 174.621 176.094 -0.318 0.000 1.364 99 V CA -1.481 60.638 62.300 -0.300 0.000 1.229 99 V CB -0.743 30.950 31.823 -0.217 0.000 1.227 99 V HN -0.656 7.235 8.190 -0.390 0.065 0.493 100 I N 3.846 124.118 120.570 -0.497 0.000 2.379 100 I HA 0.021 4.014 4.170 -0.295 0.000 0.290 100 I C 0.132 176.204 176.117 -0.076 0.000 1.063 100 I CA -0.035 61.017 61.300 -0.414 0.000 1.351 100 I CB -0.286 37.211 38.000 -0.839 0.000 1.410 100 I HN -0.452 7.241 8.210 -0.762 0.059 0.505 101 T N 5.172 119.714 114.554 -0.020 0.000 2.913 101 T HA 0.117 4.674 4.350 0.128 -0.129 0.297 101 T C 1.227 176.018 174.700 0.151 0.000 1.029 101 T CA -1.120 61.028 62.100 0.080 0.000 1.104 101 T CB 1.243 70.124 68.868 0.022 0.000 0.964 101 T HN 0.264 8.457 8.240 -0.078 0.000 0.532 102 L N 2.919 124.255 121.223 0.189 0.000 2.127 102 L HA -0.395 4.037 4.340 0.153 0.000 0.211 102 L C 2.053 178.958 176.870 0.058 0.000 1.089 102 L CA 3.583 58.497 54.840 0.124 0.000 0.757 102 L CB -0.708 41.397 42.059 0.076 0.000 0.899 102 L HN 0.618 9.395 8.230 0.237 -0.405 0.434 103 K N -1.384 119.041 120.400 0.041 0.000 2.113 103 K HA -0.445 3.887 4.320 0.020 0.000 0.208 103 K C 2.245 178.845 176.600 0.000 0.000 1.047 103 K CA 3.479 59.777 56.287 0.019 0.000 0.928 103 K CB -0.540 31.968 32.500 0.013 0.000 0.716 103 K HN 0.335 8.589 8.250 0.054 0.028 0.446 104 S N -1.402 114.297 115.700 -0.002 0.000 2.371 104 S HA -0.198 4.246 4.470 -0.042 0.000 0.224 104 S C 1.751 176.340 174.600 -0.018 0.000 1.029 104 S CA 2.223 60.408 58.200 -0.026 0.000 0.978 104 S CB -0.087 63.086 63.200 -0.046 0.000 0.833 104 S HN -0.579 7.600 8.310 0.018 0.142 0.466 105 A N 1.941 124.782 122.820 0.035 0.000 1.898 105 A HA -0.202 4.147 4.320 0.049 0.000 0.216 105 A C 2.178 179.752 177.584 -0.016 0.000 1.181 105 A CA 3.117 55.188 52.037 0.057 0.000 0.620 105 A CB -0.642 18.468 19.000 0.184 0.000 0.819 105 A HN 0.103 8.293 8.150 0.067 0.000 0.442 106 L N -3.468 117.741 121.223 -0.022 0.000 2.093 106 L HA -0.196 4.094 4.340 -0.083 0.000 0.208 106 L C 2.193 178.906 176.870 -0.262 0.000 1.085 106 L CA 2.345 57.146 54.840 -0.066 0.000 0.755 106 L CB -1.239 40.868 42.059 0.079 0.000 0.904 106 L HN -0.111 8.126 8.230 0.011 0.000 0.435 107 I N -1.376 119.093 120.570 -0.168 0.000 2.361 107 I HA -0.478 3.530 4.170 -0.271 0.000 0.251 107 I C 2.373 178.348 176.117 -0.236 0.000 1.133 107 I CA 3.840 65.016 61.300 -0.206 0.000 1.413 107 I CB -0.700 37.233 38.000 -0.113 0.000 1.073 107 I HN -0.601 7.559 8.210 -0.083 0.000 0.424 108 S N 0.950 116.543 115.700 -0.179 0.000 2.368 108 S HA -0.288 4.101 4.470 -0.135 0.000 0.225 108 S C 2.291 176.755 174.600 -0.226 0.000 1.030 108 S CA 3.829 61.936 58.200 -0.156 0.000 0.999 108 S CB -0.465 62.690 63.200 -0.076 0.000 0.844 108 S HN -0.571 7.494 8.310 -0.147 0.157 0.459 109 L N 0.649 121.682 121.223 -0.316 0.000 2.046 109 L HA -0.436 3.774 4.340 -0.216 0.000 0.208 109 L C 1.738 178.165 176.870 -0.740 0.000 1.077 109 L CA 2.980 57.576 54.840 -0.406 0.000 0.747 109 L CB -0.808 41.107 42.059 -0.240 0.000 0.896 109 L HN -0.600 7.456 8.230 -0.290 0.000 0.432 110 Q N -0.449 118.631 119.800 -1.201 0.000 2.045 110 Q HA -0.566 3.313 4.340 -0.769 0.000 0.206 110 Q C 2.201 177.995 176.000 -0.344 0.000 0.991 110 Q CA 3.578 58.898 55.803 -0.804 0.000 0.851 110 Q CB -0.104 28.242 28.738 -0.654 0.000 0.911 110 Q HN -0.152 7.348 8.270 -1.285 0.000 0.418 111 A N -1.365 121.299 122.820 -0.259 0.000 1.972 111 A HA -0.243 4.017 4.320 -0.100 0.000 0.219 111 A C 2.042 179.555 177.584 -0.120 0.000 1.169 111 A CA 2.647 54.598 52.037 -0.144 0.000 0.635 111 A CB -0.723 18.208 19.000 -0.116 0.000 0.810 111 A HN -0.363 7.606 8.150 -0.302 0.000 0.446 112 L N -1.001 120.129 121.223 -0.156 0.000 2.017 112 L HA -0.348 3.974 4.340 -0.031 0.000 0.208 112 L C 1.606 178.365 176.870 -0.184 0.000 1.073 112 L CA 2.759 57.534 54.840 -0.108 0.000 0.745 112 L CB -0.013 41.990 42.059 -0.092 0.000 0.894 112 L HN -0.413 7.691 8.230 -0.211 0.000 0.432 113 L N -3.975 116.997 121.223 -0.419 0.000 2.046 113 L HA -0.427 3.301 4.340 -1.021 0.000 0.208 113 L C 2.258 179.092 176.870 -0.060 0.000 1.077 113 L CA 1.916 56.410 54.840 -0.576 0.000 0.747 113 L CB -0.288 41.331 42.059 -0.734 0.000 0.896 113 L HN -0.257 7.734 8.230 -0.399 0.000 0.432 114 Q N -2.826 116.968 119.800 -0.011 0.000 2.248 114 Q HA -0.275 4.149 4.340 0.140 0.000 0.208 114 Q C 0.186 176.264 176.000 0.130 0.000 0.984 114 Q CA 1.996 57.850 55.803 0.085 0.000 0.875 114 Q CB 0.567 29.323 28.738 0.028 0.000 0.910 114 Q HN -0.415 7.793 8.270 -0.103 0.000 0.433 115 S N -1.664 114.109 115.700 0.122 0.000 2.461 115 S HA 0.289 4.862 4.470 0.172 0.000 0.216 115 S C -2.418 172.265 174.600 0.138 0.000 1.201 115 S CA -2.463 55.820 58.200 0.138 0.000 1.171 115 S CB 1.270 64.526 63.200 0.093 0.000 1.169 115 S HN -0.502 7.801 8.310 0.098 0.065 0.456 116 P HA 0.069 4.535 4.420 0.077 0.000 0.268 116 P C -1.251 175.943 177.300 -0.177 0.000 1.205 116 P CA -0.170 62.877 63.100 -0.088 0.000 0.771 116 P CB 0.846 32.327 31.700 -0.365 0.000 0.858 117 E N 1.142 121.202 120.200 -0.234 0.000 2.290 117 E HA 0.381 4.807 4.350 0.128 0.000 0.274 117 E C -2.115 174.421 176.600 -0.108 0.000 0.889 117 E CA -2.057 54.314 56.400 -0.047 0.000 0.760 117 E CB 3.285 32.984 29.700 -0.001 0.000 1.206 117 E HN 0.146 8.317 8.360 -0.316 0.000 0.419 118 P HA 0.251 4.614 4.420 -0.096 0.000 0.231 118 P C -1.789 175.498 177.300 -0.023 0.000 1.811 118 P CA 0.090 63.174 63.100 -0.027 0.000 1.051 118 P CB -0.923 30.806 31.700 0.048 0.000 1.951 119 N N 1.000 119.678 118.700 -0.036 0.000 2.804 119 N HA 0.007 4.741 4.740 -0.010 0.000 0.250 119 N C -0.788 174.713 175.510 -0.015 0.000 1.024 119 N CA 0.565 53.605 53.050 -0.017 0.000 0.995 119 N CB 2.369 40.850 38.487 -0.010 0.000 1.690 119 N HN -0.070 8.216 8.380 -0.064 0.055 0.515 120 D N 2.592 122.983 120.400 -0.016 0.000 2.411 120 D HA 0.482 5.121 4.640 -0.001 0.000 0.225 120 D C -2.247 174.043 176.300 -0.017 0.000 1.156 120 D CA -1.526 52.470 54.000 -0.006 0.000 0.874 120 D CB 0.678 41.482 40.800 0.007 0.000 1.034 120 D HN 0.083 8.439 8.370 -0.024 0.000 0.502 121 P HA 0.341 4.734 4.420 -0.045 0.000 0.292 121 P C -1.435 175.858 177.300 -0.013 0.000 1.287 121 P CA -0.655 62.431 63.100 -0.024 0.000 0.800 121 P CB 1.598 33.288 31.700 -0.018 0.000 0.945 122 Q N 4.641 124.428 119.800 -0.021 0.000 2.453 122 Q HA -0.006 4.337 4.340 0.005 0.000 0.192 122 Q C -0.154 175.837 176.000 -0.016 0.000 0.965 122 Q CA 0.150 55.949 55.803 -0.007 0.000 0.836 122 Q CB 1.383 30.126 28.738 0.009 0.000 1.069 122 Q HN 0.491 8.734 8.270 -0.044 0.000 0.594 123 D N 0.553 120.932 120.400 -0.036 0.000 2.374 123 D HA 0.064 4.695 4.640 -0.016 0.000 0.240 123 D C 0.127 176.398 176.300 -0.048 0.000 1.229 123 D CA 0.048 54.024 54.000 -0.041 0.000 0.895 123 D CB -0.055 40.708 40.800 -0.063 0.000 1.046 123 D HN 0.084 8.426 8.370 -0.047 0.000 0.498 124 A N 6.752 129.560 122.820 -0.020 0.000 1.908 124 A HA -0.374 3.936 4.320 -0.017 0.000 0.218 124 A C 1.569 179.152 177.584 -0.002 0.000 1.181 124 A CA 3.352 55.383 52.037 -0.011 0.000 0.627 124 A CB -0.518 18.483 19.000 0.002 0.000 0.818 124 A HN 0.310 8.454 8.150 -0.011 0.000 0.445 125 E N -2.428 117.777 120.200 0.008 0.000 2.204 125 E HA -0.212 4.169 4.350 0.052 0.000 0.195 125 E C 2.473 179.091 176.600 0.031 0.000 0.990 125 E CA 2.552 58.974 56.400 0.037 0.000 0.821 125 E CB -0.653 29.082 29.700 0.058 0.000 0.750 125 E HN 0.549 8.913 8.360 0.006 0.000 0.477 126 V N 0.707 120.571 119.914 -0.083 0.000 2.358 126 V HA -0.421 3.552 4.120 -0.246 0.000 0.246 126 V C 1.658 177.719 176.094 -0.055 0.000 1.047 126 V CA 3.639 65.809 62.300 -0.216 0.000 1.035 126 V CB -0.387 31.134 31.823 -0.503 0.000 0.658 126 V HN -0.512 7.590 8.190 -0.084 0.037 0.452 127 A N -0.647 122.143 122.820 -0.050 0.000 1.883 127 A HA -0.421 3.891 4.320 -0.013 0.000 0.217 127 A C 1.792 179.403 177.584 0.045 0.000 1.186 127 A CA 3.450 55.482 52.037 -0.008 0.000 0.624 127 A CB -1.111 17.869 19.000 -0.034 0.000 0.822 127 A HN -0.298 7.811 8.150 -0.067 0.000 0.444 128 Q N -1.102 118.726 119.800 0.047 0.000 2.077 128 Q HA -0.405 3.953 4.340 0.030 0.000 0.206 128 Q C 2.016 178.076 176.000 0.100 0.000 0.989 128 Q CA 3.142 58.979 55.803 0.057 0.000 0.853 128 Q CB -0.286 28.482 28.738 0.050 0.000 0.907 128 Q HN -0.179 8.110 8.270 0.032 0.000 0.418 129 H N 0.488 119.588 119.070 0.049 0.000 2.265 129 H HA -0.396 4.211 4.556 0.086 0.000 0.295 129 H C 1.785 177.158 175.328 0.075 0.000 1.084 129 H CA 4.006 60.117 56.048 0.104 0.000 1.261 129 H CB 0.250 30.134 29.762 0.202 0.000 1.360 129 H HN 0.056 8.360 8.280 0.226 0.111 0.487 130 Y N -0.258 120.100 120.300 0.096 0.000 2.224 130 Y HA -0.382 4.004 4.550 -0.274 0.000 0.289 130 Y C 1.838 177.640 175.900 -0.164 0.000 1.146 130 Y CA 3.403 61.374 58.100 -0.216 0.000 1.182 130 Y CB -0.165 37.998 38.460 -0.496 0.000 0.983 130 Y HN -0.103 8.365 8.280 0.314 0.000 0.524 131 L N -2.225 118.937 121.223 -0.103 0.000 2.012 131 L HA -0.485 3.738 4.340 -0.196 0.000 0.210 131 L C 2.142 178.922 176.870 -0.150 0.000 1.073 131 L CA 2.880 57.638 54.840 -0.137 0.000 0.748 131 L CB -0.294 41.733 42.059 -0.052 0.000 0.891 131 L HN -0.354 7.891 8.230 0.024 0.000 0.431 132 R N -2.403 118.031 120.500 -0.111 0.000 2.092 132 R HA -0.176 4.103 4.340 -0.102 0.000 0.231 132 R C 0.642 176.850 176.300 -0.153 0.000 1.119 132 R CA 1.934 57.962 56.100 -0.119 0.000 0.970 132 R CB 0.791 31.028 30.300 -0.105 0.000 0.864 132 R HN -0.419 7.810 8.270 -0.067 0.000 0.440 133 D N -1.737 118.554 120.400 -0.182 0.000 2.342 133 D HA 0.122 4.685 4.640 -0.128 0.000 0.243 133 D C -1.352 174.864 176.300 -0.141 0.000 1.019 133 D CA -0.474 53.440 54.000 -0.143 0.000 0.864 133 D CB 1.923 42.633 40.800 -0.150 0.000 1.315 133 D HN -0.143 8.123 8.370 -0.174 0.000 0.468 134 R N 2.425 122.888 120.500 -0.062 0.000 2.635 134 R HA 0.131 4.507 4.340 0.060 0.000 0.393 134 R C -1.131 175.210 176.300 0.069 0.000 1.070 134 R CA -0.483 55.618 56.100 0.002 0.000 1.118 134 R CB -0.564 29.700 30.300 -0.061 0.000 1.341 134 R HN 0.299 8.543 8.270 -0.043 0.000 0.628 135 E N -2.668 117.589 120.200 0.096 0.000 3.823 135 E HA 0.191 4.591 4.350 0.083 0.000 0.225 135 E C 0.696 177.365 176.600 0.114 0.000 1.257 135 E CA 1.187 57.637 56.400 0.083 0.000 1.684 135 E CB 0.263 29.984 29.700 0.035 0.000 1.550 135 E HN 0.458 9.296 8.360 0.114 -0.410 0.709 136 S N 1.501 117.277 115.700 0.126 0.000 2.447 136 S HA -0.177 4.348 4.470 0.091 0.000 0.233 136 S C 1.778 176.567 174.600 0.315 0.000 1.006 136 S CA 2.090 60.392 58.200 0.170 0.000 0.957 136 S CB -0.138 63.148 63.200 0.143 0.000 0.773 136 S HN -0.323 8.172 8.310 0.081 -0.136 0.507 137 F N 3.431 123.604 119.950 0.373 0.000 2.134 137 F HA -0.388 4.291 4.527 0.254 0.000 0.299 137 F C 1.251 177.124 175.800 0.121 0.000 1.097 137 F CA 4.275 62.460 58.000 0.309 0.000 1.264 137 F CB 0.178 39.442 39.000 0.439 0.000 1.001 137 F HN 0.455 9.527 8.300 0.554 -0.439 0.479 138 N N -1.871 116.983 118.700 0.257 0.000 2.223 138 N HA -0.310 4.458 4.740 0.047 0.000 0.185 138 N C 2.330 177.836 175.510 -0.008 0.000 1.016 138 N CA 3.178 56.283 53.050 0.092 0.000 0.863 138 N CB -0.429 38.131 38.487 0.121 0.000 0.983 138 N HN 0.195 8.772 8.380 0.328 0.000 0.429 139 K N 0.809 121.206 120.400 -0.004 0.000 2.002 139 K HA -0.257 4.045 4.320 -0.030 0.000 0.209 139 K C 2.178 178.699 176.600 -0.132 0.000 1.048 139 K CA 3.295 59.555 56.287 -0.045 0.000 0.930 139 K CB -0.020 32.468 32.500 -0.020 0.000 0.714 139 K HN -0.144 8.136 8.250 0.051 0.000 0.438 140 T N 1.550 115.935 114.554 -0.282 0.000 2.732 140 T HA -0.280 3.859 4.350 -0.351 0.000 0.261 140 T C 1.654 176.017 174.700 -0.561 0.000 1.040 140 T CA 4.041 65.801 62.100 -0.568 0.000 1.145 140 T CB 0.037 68.216 68.868 -1.148 0.000 0.866 140 T HN -0.059 7.936 8.240 -0.225 0.110 0.427 141 A N 0.443 122.917 122.820 -0.576 0.000 1.902 141 A HA -0.345 3.846 4.320 -0.215 0.000 0.217 141 A C 1.459 178.922 177.584 -0.201 0.000 1.181 141 A CA 3.272 55.074 52.037 -0.391 0.000 0.623 141 A CB -0.817 17.768 19.000 -0.692 0.000 0.818 141 A HN 0.081 7.862 8.150 -0.616 0.000 0.443 142 A N -1.100 121.611 122.820 -0.181 0.000 1.898 142 A HA -0.193 4.233 4.320 -0.083 -0.156 0.216 142 A C 1.829 179.413 177.584 -0.001 0.000 1.181 142 A CA 2.444 54.434 52.037 -0.079 0.000 0.620 142 A CB -0.661 18.299 19.000 -0.066 0.000 0.819 142 A HN -0.408 7.615 8.150 -0.210 0.000 0.442 143 L N -1.515 119.719 121.223 0.018 0.000 1.989 143 L HA -0.316 4.035 4.340 0.019 0.000 0.211 143 L C 1.502 178.463 176.870 0.151 0.000 1.071 143 L CA 3.108 57.989 54.840 0.069 0.000 0.749 143 L CB -0.365 41.740 42.059 0.077 0.000 0.890 143 L HN -0.781 7.434 8.230 -0.025 0.000 0.431 144 W N -3.027 118.237 121.300 -0.059 0.000 2.338 144 W HA -0.336 4.344 4.660 0.033 0.000 0.304 144 W C 2.550 179.116 176.519 0.078 0.000 1.212 144 W CA 3.644 61.032 57.345 0.072 0.000 1.264 144 W CB -0.905 28.659 29.460 0.174 0.000 1.142 144 W HN 0.243 8.669 8.180 0.409 0.000 0.512 145 T N 0.862 115.569 114.554 0.255 0.000 2.684 145 T HA -0.449 3.930 4.350 0.048 0.000 0.267 145 T C 2.237 176.938 174.700 0.002 0.000 1.036 145 T CA 4.767 66.942 62.100 0.125 0.000 1.148 145 T CB -0.348 68.644 68.868 0.207 0.000 0.863 145 T HN -0.014 8.381 8.240 0.258 0.000 0.436 146 R N -0.670 119.831 120.500 0.002 0.000 2.152 146 R HA -0.232 4.083 4.340 -0.041 0.000 0.232 146 R C 1.823 178.061 176.300 -0.103 0.000 1.117 146 R CA 1.977 58.050 56.100 -0.043 0.000 0.981 146 R CB -0.583 29.699 30.300 -0.030 0.000 0.870 146 R HN -0.509 7.781 8.270 0.033 0.000 0.451 147 L N -2.528 118.598 121.223 -0.162 0.000 2.194 147 L HA -0.119 4.076 4.340 -0.241 0.000 0.197 147 L C 1.823 178.512 176.870 -0.303 0.000 1.106 147 L CA 1.927 56.587 54.840 -0.300 0.000 0.785 147 L CB 0.347 42.108 42.059 -0.497 0.000 0.960 147 L HN -0.283 7.877 8.230 -0.117 0.000 0.465 148 Y N -4.972 115.206 120.300 -0.202 0.000 2.263 148 Y HA -0.268 4.157 4.550 -0.208 0.000 0.292 148 Y C 0.532 176.267 175.900 -0.276 0.000 1.130 148 Y CA 1.763 59.727 58.100 -0.228 0.000 1.179 148 Y CB -0.027 38.290 38.460 -0.239 0.000 0.998 148 Y HN -0.214 7.928 8.280 -0.230 0.000 0.532 149 A N -1.842 120.836 122.820 -0.237 0.000 3.078 149 A HA 0.377 4.597 4.320 -0.448 -0.168 0.279 149 A C -1.256 176.181 177.584 -0.244 0.000 1.594 149 A CA -1.601 50.161 52.037 -0.459 0.000 1.301 149 A CB -1.275 17.047 19.000 -1.130 0.000 1.162 149 A HN -0.454 7.601 8.150 -0.158 0.000 0.585 150 S N 0.000 115.603 115.700 -0.162 0.000 2.498 150 S HA 0.000 4.410 4.470 -0.099 0.000 0.327 150 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 150 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 150 S HN 0.000 8.154 8.310 -0.154 0.064 0.517