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 2cru_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRR QRLAELQAKH GDPGDAAQQE AKHREAEMRN SILAQVLDQS DATA SEQUENCE ARARLSNLAL VKPEKTKAVE NYLIQMARYG QLSEKVSEQG LIEILKKVSQ DATA SEQUENCE QTEKTTTVKF NRSGPSSG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 S N 1.502 117.196 115.700 -0.011 0.000 2.811 2 S HA -0.184 4.258 4.470 -0.046 0.000 0.325 2 S C 0.032 174.619 174.600 -0.022 0.000 1.224 2 S CA 1.177 59.361 58.200 -0.026 0.000 1.125 2 S CB 0.534 63.723 63.200 -0.019 0.000 0.867 2 S HN 0.085 8.394 8.310 -0.001 0.000 0.512 3 S N 7.164 122.846 115.700 -0.031 0.000 2.464 3 S HA 0.036 4.497 4.470 -0.015 0.000 0.313 3 S C 0.434 175.021 174.600 -0.022 0.000 1.078 3 S CA -0.309 57.878 58.200 -0.022 0.000 1.096 3 S CB -0.076 63.110 63.200 -0.023 0.000 1.032 3 S HN 0.223 8.506 8.310 -0.046 0.000 0.498 4 G N 6.775 115.565 108.800 -0.016 0.000 3.597 4 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.256 4 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.256 4 G C -0.520 174.372 174.900 -0.014 0.000 1.792 4 G CA -0.368 44.724 45.100 -0.014 0.000 1.219 4 G HN 0.289 8.571 8.290 -0.013 0.000 0.577 5 S N 2.649 118.339 115.700 -0.017 0.000 2.601 5 S HA 0.228 4.690 4.470 -0.012 0.000 0.271 5 S C -0.531 174.059 174.600 -0.017 0.000 1.305 5 S CA -0.360 57.831 58.200 -0.016 0.000 1.022 5 S CB 0.973 64.163 63.200 -0.016 0.000 0.940 5 S HN 0.190 8.488 8.310 -0.020 0.000 0.525 6 S N 1.182 116.875 115.700 -0.013 0.000 2.527 6 S HA 0.032 4.494 4.470 -0.014 0.000 0.225 6 S C 0.209 174.802 174.600 -0.011 0.000 1.046 6 S CA 0.697 58.890 58.200 -0.012 0.000 0.929 6 S CB 0.720 63.916 63.200 -0.007 0.000 0.851 6 S HN 0.067 8.370 8.310 -0.011 0.000 0.565 7 G N 1.676 110.471 108.800 -0.008 0.000 1.787 7 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.235 7 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.235 7 G C -1.936 172.962 174.900 -0.004 0.000 1.736 7 G CA -0.413 44.683 45.100 -0.007 0.000 0.927 7 G HN -0.420 7.866 8.290 -0.007 0.000 0.646 8 L N 1.865 123.086 121.223 -0.004 0.000 2.399 8 L HA 0.177 4.515 4.340 -0.003 0.000 0.266 8 L C 0.514 177.383 176.870 -0.002 0.000 1.114 8 L CA -0.520 54.318 54.840 -0.003 0.000 0.804 8 L CB 0.840 42.897 42.059 -0.004 0.000 1.146 8 L HN -0.103 8.124 8.230 -0.006 0.000 0.451 9 R N 0.981 121.481 120.500 -0.001 0.000 3.179 9 R HA 0.061 4.401 4.340 0.001 0.000 0.317 9 R C -0.720 175.580 176.300 0.000 0.000 1.331 9 R CA -0.496 55.604 56.100 0.000 0.000 1.184 9 R CB -0.227 30.074 30.300 0.001 0.000 1.408 9 R HN 0.188 8.457 8.270 -0.001 0.000 0.598 10 R N 1.039 121.539 120.500 -0.001 0.000 2.505 10 R HA -0.216 4.124 4.340 -0.001 0.000 0.274 10 R C 0.058 176.358 176.300 0.000 0.000 0.955 10 R CA 1.348 57.447 56.100 -0.001 0.000 1.109 10 R CB 0.220 30.519 30.300 -0.002 0.000 0.890 10 R HN -0.089 8.091 8.270 -0.001 0.089 0.415 11 Q N 3.325 123.126 119.800 0.000 0.000 2.706 11 Q HA 0.227 4.568 4.340 0.001 0.000 0.250 11 Q C -0.588 175.412 176.000 0.000 0.000 1.120 11 Q CA -0.582 55.221 55.803 0.001 0.000 0.972 11 Q CB -0.060 28.678 28.738 0.001 0.000 1.173 11 Q HN 0.366 8.636 8.270 -0.000 0.000 0.522 12 R N 2.185 122.685 120.500 0.000 0.000 2.563 12 R HA 0.087 4.427 4.340 0.000 0.000 0.262 12 R C -1.819 174.481 176.300 -0.000 0.000 1.128 12 R CA -0.077 56.023 56.100 -0.000 0.000 0.969 12 R CB 1.747 32.046 30.300 -0.001 0.000 1.251 12 R HN 0.085 8.355 8.270 0.001 0.000 0.442 13 L N 0.790 122.014 121.223 0.000 0.000 2.343 13 L HA 0.579 4.919 4.340 -0.001 0.000 0.275 13 L C -0.818 176.051 176.870 -0.002 0.000 1.056 13 L CA -0.174 54.666 54.840 -0.000 0.000 0.804 13 L CB 0.851 42.911 42.059 0.002 0.000 1.203 13 L HN 0.178 8.409 8.230 0.001 0.000 0.440 14 A N 1.372 124.190 122.820 -0.005 0.000 2.589 14 A HA 0.015 4.333 4.320 -0.005 0.000 0.296 14 A C -1.385 176.193 177.584 -0.010 0.000 1.062 14 A CA -0.581 51.452 52.037 -0.006 0.000 0.686 14 A CB 1.072 20.068 19.000 -0.006 0.000 1.282 14 A HN -0.005 8.142 8.150 -0.005 0.000 0.404 15 E N 0.553 120.747 120.200 -0.010 0.000 2.485 15 E HA -0.110 4.230 4.350 -0.017 0.000 0.266 15 E C -0.221 176.368 176.600 -0.019 0.000 1.090 15 E CA 0.131 56.523 56.400 -0.014 0.000 0.987 15 E CB 0.587 30.280 29.700 -0.011 0.000 0.974 15 E HN -0.181 8.174 8.360 -0.008 0.000 0.455 16 L N 0.744 121.951 121.223 -0.027 0.000 2.476 16 L HA 0.076 4.396 4.340 -0.032 0.000 0.255 16 L C -0.690 176.166 176.870 -0.024 0.000 1.218 16 L CA 0.339 55.159 54.840 -0.033 0.000 0.819 16 L CB 0.892 42.920 42.059 -0.050 0.000 1.119 16 L HN -0.191 8.021 8.230 -0.030 0.000 0.485 17 Q N 0.266 120.051 119.800 -0.025 0.000 2.456 17 Q HA 0.088 4.422 4.340 -0.010 0.000 0.252 17 Q C -1.096 174.893 176.000 -0.019 0.000 1.042 17 Q CA -0.811 54.982 55.803 -0.016 0.000 0.766 17 Q CB 0.693 29.422 28.738 -0.015 0.000 1.196 17 Q HN 0.326 8.578 8.270 -0.031 0.000 0.504 18 A N 5.483 128.297 122.820 -0.011 0.000 2.475 18 A HA 0.008 4.315 4.320 -0.022 0.000 0.293 18 A C -0.714 176.873 177.584 0.005 0.000 1.252 18 A CA 0.122 52.154 52.037 -0.009 0.000 0.920 18 A CB 0.200 19.199 19.000 -0.001 0.000 1.125 18 A HN 0.504 8.650 8.150 -0.006 0.000 0.528 19 K N 5.001 125.382 120.400 -0.031 0.000 2.258 19 K HA 0.071 4.376 4.320 -0.025 0.000 0.284 19 K C -0.156 176.380 176.600 -0.107 0.000 1.051 19 K CA -0.587 55.648 56.287 -0.087 0.000 0.923 19 K CB 0.807 33.212 32.500 -0.158 0.000 1.046 19 K HN 0.144 8.368 8.250 -0.043 0.000 0.474 20 H N 3.688 122.753 119.070 -0.009 0.000 3.016 20 H HA -0.123 4.428 4.556 -0.008 0.000 0.345 20 H C 0.663 175.987 175.328 -0.006 0.000 1.066 20 H CA 0.200 56.244 56.048 -0.007 0.000 1.390 20 H CB -0.001 29.758 29.762 -0.006 0.000 1.344 20 H HN 0.247 8.610 8.280 0.138 0.000 0.605 21 G N 2.375 111.208 108.800 0.054 0.000 2.566 21 G HA2 -0.291 3.685 3.960 0.025 0.000 0.280 21 G HA3 -0.291 3.679 3.960 0.016 0.000 0.280 21 G C -1.316 173.558 174.900 -0.043 0.000 1.225 21 G CA -0.216 44.888 45.100 0.007 0.000 0.966 21 G HN 0.426 8.775 8.290 0.097 0.000 0.560 22 D N -0.445 119.925 120.400 -0.051 0.000 2.747 22 D HA 0.099 4.695 4.640 -0.074 0.000 0.218 22 D C -1.459 174.816 176.300 -0.043 0.000 1.230 22 D CA -1.303 52.666 54.000 -0.052 0.000 0.774 22 D CB 1.398 42.180 40.800 -0.030 0.000 1.667 22 D HN -0.069 8.278 8.370 -0.039 0.000 0.499 23 P HA 0.016 4.417 4.420 -0.031 0.000 0.215 23 P C 0.104 177.393 177.300 -0.018 0.000 1.157 23 P CA -0.048 63.033 63.100 -0.032 0.000 0.859 23 P CB 0.801 32.481 31.700 -0.034 0.000 0.786 24 G N -0.274 108.517 108.800 -0.015 0.000 2.603 24 G HA2 -0.451 3.505 3.960 -0.006 0.000 0.245 24 G HA3 -0.451 3.505 3.960 -0.005 0.000 0.245 24 G C 0.106 175.005 174.900 -0.003 0.000 1.195 24 G CA 0.156 45.252 45.100 -0.007 0.000 0.953 24 G HN -0.465 7.943 8.290 -0.019 -0.129 0.566 25 D N 5.610 126.010 120.400 0.000 0.000 2.097 25 D HA -0.186 4.457 4.640 0.006 0.000 0.195 25 D C 1.684 177.987 176.300 0.005 0.000 0.989 25 D CA 3.206 57.209 54.000 0.004 0.000 0.827 25 D CB -0.159 40.644 40.800 0.005 0.000 0.966 25 D HN 0.317 8.687 8.370 0.000 0.000 0.456 26 A N -0.968 121.854 122.820 0.002 0.000 1.894 26 A HA -0.405 3.918 4.320 0.005 0.000 0.220 26 A C 1.559 179.145 177.584 0.003 0.000 1.237 26 A CA 3.046 55.084 52.037 0.002 0.000 0.660 26 A CB -0.838 18.160 19.000 -0.003 0.000 0.835 26 A HN 0.220 8.370 8.150 0.000 0.000 0.461 27 A N -3.584 119.234 122.820 -0.002 0.000 1.874 27 A HA -0.150 4.169 4.320 -0.003 0.000 0.214 27 A C 2.440 180.028 177.584 0.007 0.000 1.189 27 A CA 2.144 54.179 52.037 -0.003 0.000 0.615 27 A CB -0.516 18.476 19.000 -0.013 0.000 0.830 27 A HN -0.302 7.844 8.150 -0.006 0.000 0.443 28 Q N -0.313 119.492 119.800 0.008 0.000 2.065 28 Q HA -0.461 3.888 4.340 0.015 0.000 0.213 28 Q C 2.296 178.312 176.000 0.028 0.000 1.012 28 Q CA 3.103 58.915 55.803 0.015 0.000 0.876 28 Q CB -0.588 28.157 28.738 0.012 0.000 0.954 28 Q HN -0.167 8.104 8.270 0.003 0.000 0.413 29 Q N -2.830 116.987 119.800 0.029 0.000 2.182 29 Q HA -0.418 3.946 4.340 0.039 0.000 0.213 29 Q C 2.983 179.030 176.000 0.079 0.000 1.000 29 Q CA 2.884 58.714 55.803 0.045 0.000 0.889 29 Q CB -0.609 28.153 28.738 0.039 0.000 0.932 29 Q HN 0.021 8.303 8.270 0.021 0.000 0.415 30 E N -1.442 118.794 120.200 0.059 0.000 2.028 30 E HA -0.284 4.117 4.350 0.086 0.000 0.190 30 E C 2.103 178.748 176.600 0.075 0.000 0.984 30 E CA 2.273 58.709 56.400 0.060 0.000 0.800 30 E CB -0.377 29.330 29.700 0.012 0.000 0.758 30 E HN 0.026 8.281 8.360 0.037 0.127 0.448 31 A N 0.266 123.114 122.820 0.047 0.000 1.873 31 A HA -0.441 3.901 4.320 0.037 0.000 0.218 31 A C 1.727 179.349 177.584 0.064 0.000 1.193 31 A CA 3.512 55.575 52.037 0.043 0.000 0.629 31 A CB -0.591 18.425 19.000 0.026 0.000 0.826 31 A HN -0.315 7.802 8.150 0.033 0.052 0.447 32 K N -4.156 116.280 120.400 0.060 0.000 2.211 32 K HA -0.343 4.000 4.320 0.040 0.000 0.204 32 K C 1.552 178.194 176.600 0.071 0.000 1.047 32 K CA 2.429 58.745 56.287 0.050 0.000 0.935 32 K CB -0.596 31.921 32.500 0.029 0.000 0.728 32 K HN 0.157 8.331 8.250 0.052 0.107 0.452 33 H N 0.896 119.969 119.070 0.005 0.000 2.326 33 H HA -0.194 4.365 4.556 0.005 0.000 0.301 33 H C 2.351 177.682 175.328 0.006 0.000 1.081 33 H CA 2.995 59.046 56.048 0.005 0.000 1.334 33 H CB 0.286 30.050 29.762 0.003 0.000 1.385 33 H HN -0.423 7.804 8.280 0.183 0.163 0.504 34 R N -1.463 119.165 120.500 0.214 0.000 2.096 34 R HA -0.295 4.131 4.340 0.144 0.000 0.235 34 R C 1.973 178.329 176.300 0.094 0.000 1.127 34 R CA 2.529 58.705 56.100 0.126 0.000 0.968 34 R CB -0.821 29.514 30.300 0.058 0.000 0.861 34 R HN -0.393 7.980 8.270 0.171 0.000 0.440 35 E N -1.483 118.761 120.200 0.074 0.000 2.331 35 E HA -0.206 4.171 4.350 0.046 0.000 0.199 35 E C 1.413 178.036 176.600 0.039 0.000 1.008 35 E CA 2.609 59.039 56.400 0.049 0.000 0.843 35 E CB -0.082 29.642 29.700 0.039 0.000 0.761 35 E HN -0.447 7.950 8.360 0.079 0.010 0.507 36 A N -2.602 120.243 122.820 0.042 0.000 2.095 36 A HA -0.029 4.295 4.320 0.007 0.000 0.212 36 A C 1.695 179.300 177.584 0.036 0.000 1.162 36 A CA 2.180 54.226 52.037 0.014 0.000 0.753 36 A CB -0.138 18.833 19.000 -0.048 0.000 0.840 36 A HN -0.394 7.611 8.150 0.067 0.185 0.468 37 E N -0.223 120.023 120.200 0.078 0.000 2.086 37 E HA -0.132 4.259 4.350 0.068 0.000 0.190 37 E C 2.283 178.910 176.600 0.046 0.000 0.975 37 E CA 2.301 58.747 56.400 0.076 0.000 0.813 37 E CB -0.148 29.614 29.700 0.103 0.000 0.768 37 E HN -0.332 7.957 8.360 0.105 0.134 0.457 38 M N -2.767 116.858 119.600 0.043 0.000 2.086 38 M HA -0.298 4.199 4.480 0.028 0.000 0.261 38 M C 1.761 178.076 176.300 0.025 0.000 1.067 38 M CA 3.882 59.201 55.300 0.031 0.000 1.116 38 M CB -0.413 32.206 32.600 0.032 0.000 1.348 38 M HN 0.105 8.426 8.290 0.052 0.000 0.407 39 R N -0.719 119.796 120.500 0.025 0.000 2.083 39 R HA -0.411 3.940 4.340 0.017 0.000 0.237 39 R C 1.993 178.301 176.300 0.014 0.000 1.137 39 R CA 3.132 59.242 56.100 0.018 0.000 0.951 39 R CB -1.054 29.257 30.300 0.017 0.000 0.851 39 R HN -0.480 7.808 8.270 0.029 0.000 0.434 40 N N 0.480 119.190 118.700 0.016 0.000 2.018 40 N HA -0.334 4.411 4.740 0.009 0.000 0.196 40 N C 2.153 177.670 175.510 0.011 0.000 1.043 40 N CA 3.117 56.175 53.050 0.013 0.000 0.856 40 N CB -0.837 37.660 38.487 0.016 0.000 1.042 40 N HN -0.574 7.818 8.380 0.020 0.000 0.423 41 S N -0.795 114.913 115.700 0.014 0.000 2.419 41 S HA -0.231 4.245 4.470 0.010 0.000 0.235 41 S C 2.109 176.714 174.600 0.007 0.000 1.019 41 S CA 3.250 61.457 58.200 0.011 0.000 0.982 41 S CB -0.053 63.154 63.200 0.013 0.000 0.789 41 S HN -0.552 7.769 8.310 0.018 0.000 0.490 42 I N 0.563 121.137 120.570 0.007 0.000 2.406 42 I HA -0.350 3.821 4.170 0.002 0.000 0.249 42 I C 1.210 177.325 176.117 -0.004 0.000 1.122 42 I CA 3.143 64.445 61.300 0.002 0.000 1.431 42 I CB 0.133 38.136 38.000 0.005 0.000 1.087 42 I HN -0.852 7.204 8.210 0.010 0.160 0.424 43 L N -0.769 120.453 121.223 -0.002 0.000 2.209 43 L HA -0.285 4.048 4.340 -0.011 0.000 0.207 43 L C 2.043 178.911 176.870 -0.004 0.000 1.094 43 L CA 2.481 57.318 54.840 -0.005 0.000 0.790 43 L CB -0.262 41.797 42.059 -0.000 0.000 0.932 43 L HN 0.145 8.275 8.230 0.003 0.102 0.447 44 A N -2.772 120.047 122.820 -0.000 0.000 2.067 44 A HA -0.140 4.180 4.320 0.000 0.000 0.217 44 A C 0.473 178.056 177.584 -0.001 0.000 1.156 44 A CA 2.326 54.364 52.037 0.001 0.000 0.683 44 A CB 0.004 19.006 19.000 0.003 0.000 0.808 44 A HN 0.342 8.494 8.150 0.002 0.000 0.455 45 Q N -4.265 115.533 119.800 -0.002 0.000 2.250 45 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 45 Q C 1.670 177.665 176.000 -0.008 0.000 0.941 45 Q CA 2.285 58.086 55.803 -0.004 0.000 0.872 45 Q CB 0.619 29.355 28.738 -0.002 0.000 0.965 45 Q HN -0.647 7.587 8.270 -0.002 0.034 0.480 46 V N -6.430 113.477 119.914 -0.013 0.000 3.235 46 V HA 0.061 4.169 4.120 -0.020 0.000 0.259 46 V C -1.072 175.011 176.094 -0.018 0.000 1.133 46 V CA 1.363 63.651 62.300 -0.020 0.000 1.128 46 V CB 0.805 32.608 31.823 -0.034 0.000 0.757 46 V HN -0.638 7.545 8.190 -0.012 0.000 0.469 47 L N -0.375 120.841 121.223 -0.012 0.000 2.316 47 L HA 0.211 4.546 4.340 -0.009 0.000 0.280 47 L C -1.449 175.418 176.870 -0.004 0.000 1.006 47 L CA -1.778 53.058 54.840 -0.007 0.000 0.836 47 L CB 0.558 42.614 42.059 -0.005 0.000 1.221 47 L HN -0.611 7.577 8.230 -0.010 0.036 0.418 48 D N 2.994 123.392 120.400 -0.003 0.000 2.368 48 D HA -0.055 4.585 4.640 -0.002 0.000 0.240 48 D C 1.099 177.399 176.300 0.000 0.000 1.169 48 D CA 0.313 54.312 54.000 -0.001 0.000 0.906 48 D CB 2.482 43.281 40.800 -0.001 0.000 1.187 48 D HN -0.377 7.991 8.370 -0.004 0.000 0.435 49 Q N 3.316 123.117 119.800 0.001 0.000 2.242 49 Q HA -0.408 3.933 4.340 0.002 0.000 0.211 49 Q C 1.752 177.753 176.000 0.002 0.000 0.992 49 Q CA 3.670 59.474 55.803 0.001 0.000 0.889 49 Q CB -0.057 28.682 28.738 0.001 0.000 0.913 49 Q HN 0.478 8.748 8.270 0.000 0.000 0.422 50 S N -0.777 114.924 115.700 0.002 0.000 2.335 50 S HA -0.311 4.160 4.470 0.002 0.000 0.216 50 S C 1.492 176.093 174.600 0.003 0.000 1.032 50 S CA 3.509 61.710 58.200 0.002 0.000 1.000 50 S CB -0.769 62.432 63.200 0.002 0.000 0.928 50 S HN 0.028 8.304 8.310 0.001 0.035 0.434 51 A N 1.198 124.020 122.820 0.003 0.000 1.948 51 A HA -0.331 3.992 4.320 0.005 0.000 0.220 51 A C 2.185 179.772 177.584 0.004 0.000 1.177 51 A CA 2.915 54.954 52.037 0.004 0.000 0.636 51 A CB -0.817 18.185 19.000 0.003 0.000 0.815 51 A HN 0.301 8.452 8.150 0.002 0.000 0.449 52 R N -2.243 118.259 120.500 0.003 0.000 2.082 52 R HA -0.424 3.918 4.340 0.004 0.000 0.234 52 R C 2.222 178.524 176.300 0.004 0.000 1.136 52 R CA 2.897 58.999 56.100 0.003 0.000 0.935 52 R CB -0.425 29.877 30.300 0.003 0.000 0.842 52 R HN 0.047 8.299 8.270 0.002 0.019 0.430 53 A N -1.365 121.456 122.820 0.003 0.000 1.917 53 A HA -0.298 4.024 4.320 0.003 0.000 0.219 53 A C 2.537 180.123 177.584 0.003 0.000 1.182 53 A CA 3.041 55.080 52.037 0.003 0.000 0.633 53 A CB -0.925 18.076 19.000 0.003 0.000 0.819 53 A HN -0.496 7.656 8.150 0.003 0.000 0.448 54 R N -1.779 118.724 120.500 0.004 0.000 2.070 54 R HA -0.287 4.056 4.340 0.004 0.000 0.233 54 R C 2.245 178.549 176.300 0.006 0.000 1.137 54 R CA 2.338 58.441 56.100 0.005 0.000 0.945 54 R CB -0.591 29.713 30.300 0.006 0.000 0.845 54 R HN -0.657 7.607 8.270 0.004 0.008 0.430 55 L N -1.280 119.948 121.223 0.007 0.000 1.932 55 L HA -0.338 4.008 4.340 0.010 0.000 0.217 55 L C 1.549 178.423 176.870 0.006 0.000 1.077 55 L CA 3.617 58.463 54.840 0.009 0.000 0.765 55 L CB -0.263 41.803 42.059 0.010 0.000 0.888 55 L HN 0.125 8.359 8.230 0.007 0.000 0.433 56 S N -1.639 114.064 115.700 0.005 0.000 2.390 56 S HA -0.603 3.869 4.470 0.003 0.000 0.234 56 S C 2.134 176.735 174.600 0.002 0.000 1.063 56 S CA 3.965 62.167 58.200 0.003 0.000 1.108 56 S CB -0.337 62.864 63.200 0.002 0.000 0.975 56 S HN -0.228 8.086 8.310 0.005 0.000 0.442 57 N N 0.330 119.031 118.700 0.003 0.000 2.091 57 N HA -0.336 4.405 4.740 0.001 0.000 0.193 57 N C 2.168 177.679 175.510 0.002 0.000 1.021 57 N CA 2.747 55.798 53.050 0.002 0.000 0.862 57 N CB -0.125 38.363 38.487 0.002 0.000 1.018 57 N HN -0.516 7.869 8.380 0.003 -0.003 0.429 58 L N -0.658 120.567 121.223 0.002 0.000 2.044 58 L HA -0.204 4.136 4.340 0.001 0.000 0.205 58 L C 1.091 177.962 176.870 0.001 0.000 1.075 58 L CA 2.802 57.643 54.840 0.002 0.000 0.747 58 L CB -0.267 41.794 42.059 0.003 0.000 0.903 58 L HN 0.023 8.139 8.230 0.003 0.116 0.435 59 A N -1.243 121.578 122.820 0.002 0.000 2.104 59 A HA -0.336 4.152 4.320 0.001 -0.167 0.223 59 A C 2.346 179.929 177.584 -0.000 0.000 1.164 59 A CA 2.642 54.679 52.037 0.001 0.000 0.659 59 A CB -0.936 18.065 19.000 0.002 0.000 0.808 59 A HN -0.143 7.948 8.150 0.003 0.062 0.465 60 L N -2.852 118.370 121.223 -0.000 0.000 1.973 60 L HA -0.344 3.995 4.340 -0.001 0.000 0.208 60 L C 1.918 178.787 176.870 -0.001 0.000 1.073 60 L CA 2.573 57.412 54.840 -0.001 0.000 0.746 60 L CB -0.517 41.541 42.059 -0.001 0.000 0.891 60 L HN -0.652 7.519 8.230 0.000 0.060 0.433 61 V N -2.487 117.426 119.914 -0.001 0.000 2.358 61 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 61 V C 0.121 176.214 176.094 -0.002 0.000 1.047 61 V CA 1.961 64.260 62.300 -0.002 0.000 1.035 61 V CB 0.600 32.422 31.823 -0.002 0.000 0.658 61 V HN -0.538 7.652 8.190 -0.001 0.000 0.452 62 K N -1.093 119.306 120.400 -0.002 0.000 2.624 62 K HA 0.469 4.787 4.320 -0.004 0.000 0.200 62 K C -2.266 174.332 176.600 -0.002 0.000 1.036 62 K CA -2.831 53.455 56.287 -0.003 0.000 1.029 62 K CB -0.369 32.129 32.500 -0.004 0.000 1.317 62 K HN 0.043 8.190 8.250 -0.001 0.103 0.555 63 P HA -0.051 4.458 4.420 -0.001 -0.090 0.216 63 P C 1.293 178.592 177.300 -0.002 0.000 1.153 63 P CA 1.961 65.060 63.100 -0.002 0.000 0.844 63 P CB 0.475 32.173 31.700 -0.003 0.000 0.787 64 E N -0.788 119.410 120.200 -0.003 0.000 2.031 64 E HA -0.346 4.002 4.350 -0.003 0.000 0.193 64 E C 2.137 178.734 176.600 -0.004 0.000 0.994 64 E CA 3.799 60.197 56.400 -0.004 0.000 0.800 64 E CB -0.906 28.791 29.700 -0.005 0.000 0.752 64 E HN 0.330 8.688 8.360 -0.004 0.000 0.447 65 K N -1.064 119.332 120.400 -0.006 0.000 1.969 65 K HA -0.270 4.043 4.320 -0.012 0.000 0.216 65 K C 2.647 179.246 176.600 -0.003 0.000 1.048 65 K CA 2.921 59.203 56.287 -0.008 0.000 0.948 65 K CB -0.442 32.053 32.500 -0.009 0.000 0.726 65 K HN -0.094 8.153 8.250 -0.006 0.000 0.442 66 T N 1.076 115.631 114.554 0.002 0.000 2.685 66 T HA -0.446 3.911 4.350 0.011 0.000 0.268 66 T C 1.698 176.406 174.700 0.013 0.000 1.034 66 T CA 4.606 66.711 62.100 0.008 0.000 1.149 66 T CB -0.292 68.580 68.868 0.007 0.000 0.860 66 T HN -0.483 7.757 8.240 -0.000 0.000 0.449 67 K N 1.344 121.749 120.400 0.008 0.000 2.015 67 K HA -0.407 3.920 4.320 0.011 0.000 0.216 67 K C 1.934 178.544 176.600 0.017 0.000 1.052 67 K CA 3.183 59.476 56.287 0.010 0.000 0.937 67 K CB -0.293 32.210 32.500 0.005 0.000 0.719 67 K HN -0.430 7.814 8.250 0.004 0.008 0.446 68 A N -1.831 120.996 122.820 0.011 0.000 1.948 68 A HA -0.244 4.086 4.320 0.016 0.000 0.220 68 A C 2.104 179.712 177.584 0.041 0.000 1.177 68 A CA 3.071 55.116 52.037 0.014 0.000 0.636 68 A CB -1.064 17.930 19.000 -0.009 0.000 0.815 68 A HN -0.509 7.643 8.150 0.004 0.000 0.449 69 V N -2.112 117.828 119.914 0.043 0.000 2.343 69 V HA -0.521 3.675 4.120 0.128 0.000 0.247 69 V C 2.058 178.218 176.094 0.111 0.000 1.051 69 V CA 3.854 66.210 62.300 0.093 0.000 1.036 69 V CB -1.032 30.831 31.823 0.067 0.000 0.654 69 V HN -0.823 7.277 8.190 0.025 0.105 0.451 70 E N -0.345 119.892 120.200 0.061 0.000 2.070 70 E HA -0.456 3.915 4.350 0.035 0.000 0.197 70 E C 2.564 179.191 176.600 0.046 0.000 1.004 70 E CA 3.489 59.914 56.400 0.042 0.000 0.805 70 E CB -0.753 28.962 29.700 0.025 0.000 0.744 70 E HN -0.142 8.153 8.360 0.045 0.092 0.451 71 N N -0.764 117.970 118.700 0.057 0.000 2.166 71 N HA -0.279 4.483 4.740 0.037 0.000 0.186 71 N C 1.779 177.339 175.510 0.084 0.000 1.019 71 N CA 2.590 55.674 53.050 0.057 0.000 0.856 71 N CB -0.045 38.474 38.487 0.052 0.000 0.993 71 N HN -0.739 7.674 8.380 0.055 0.000 0.426 72 Y N 1.641 121.921 120.300 -0.032 0.000 2.097 72 Y HA -0.430 4.079 4.550 -0.069 0.000 0.282 72 Y C 1.904 177.775 175.900 -0.048 0.000 1.152 72 Y CA 3.036 61.105 58.100 -0.051 0.000 1.136 72 Y CB -0.194 38.237 38.460 -0.047 0.000 0.975 72 Y HN -0.589 7.716 8.280 0.204 0.098 0.498 73 L N -2.322 118.809 121.223 -0.153 0.000 2.042 73 L HA -0.507 3.587 4.340 -0.410 0.000 0.210 73 L C 2.294 179.068 176.870 -0.161 0.000 1.076 73 L CA 3.351 58.053 54.840 -0.230 0.000 0.749 73 L CB -0.483 41.521 42.059 -0.093 0.000 0.893 73 L HN -0.378 7.868 8.230 0.027 0.000 0.432 74 I N -1.452 119.074 120.570 -0.074 0.000 2.099 74 I HA -0.650 3.502 4.170 -0.030 0.000 0.239 74 I C 1.728 177.826 176.117 -0.031 0.000 1.066 74 I CA 4.329 65.609 61.300 -0.034 0.000 1.324 74 I CB -0.221 37.779 38.000 0.000 0.000 1.037 74 I HN -0.614 7.498 8.210 -0.042 0.072 0.401 75 Q N -1.304 118.474 119.800 -0.037 0.000 2.135 75 Q HA -0.401 3.989 4.340 0.083 0.000 0.204 75 Q C 2.647 178.599 176.000 -0.079 0.000 0.981 75 Q CA 2.808 58.601 55.803 -0.018 0.000 0.856 75 Q CB -0.453 28.248 28.738 -0.062 0.000 0.902 75 Q HN -0.104 8.146 8.270 -0.032 0.000 0.425 76 M N -0.604 118.857 119.600 -0.232 0.000 2.159 76 M HA -0.423 3.886 4.480 -0.285 0.000 0.263 76 M C 2.088 178.344 176.300 -0.074 0.000 1.063 76 M CA 3.426 58.571 55.300 -0.259 0.000 1.110 76 M CB -0.289 32.030 32.600 -0.469 0.000 1.374 76 M HN 0.071 8.098 8.290 -0.286 0.090 0.411 77 A N -0.262 122.525 122.820 -0.055 0.000 1.841 77 A HA -0.386 3.921 4.320 -0.022 0.000 0.216 77 A C 1.829 179.441 177.584 0.046 0.000 1.199 77 A CA 2.969 55.000 52.037 -0.009 0.000 0.621 77 A CB -0.810 18.181 19.000 -0.015 0.000 0.835 77 A HN -0.268 7.719 8.150 -0.087 0.111 0.445 78 R N -1.869 118.680 120.500 0.080 0.000 2.115 78 R HA -0.460 3.904 4.340 0.040 0.000 0.239 78 R C 2.867 179.227 176.300 0.101 0.000 1.133 78 R CA 2.720 58.872 56.100 0.087 0.000 0.935 78 R CB -0.179 30.186 30.300 0.109 0.000 0.853 78 R HN -0.764 7.549 8.270 0.071 0.000 0.433 79 Y N -3.128 117.152 120.300 -0.034 0.000 2.030 79 Y HA -0.334 4.202 4.550 -0.023 0.000 0.274 79 Y C 1.334 177.217 175.900 -0.028 0.000 1.153 79 Y CA 2.006 60.090 58.100 -0.028 0.000 1.115 79 Y CB 0.527 38.971 38.460 -0.027 0.000 0.969 79 Y HN -0.522 8.071 8.280 0.523 0.000 0.488 80 G N -6.300 102.588 108.800 0.146 0.000 2.263 80 G HA2 -0.194 3.788 3.960 0.037 0.000 0.207 80 G HA3 -0.194 3.796 3.960 0.050 0.000 0.207 80 G C -0.628 174.297 174.900 0.042 0.000 1.072 80 G CA -0.532 44.605 45.100 0.062 0.000 0.800 80 G HN -0.275 8.114 8.290 0.163 0.000 0.491 81 Q N -1.556 118.257 119.800 0.022 0.000 2.226 81 Q HA -0.048 4.298 4.340 0.009 0.000 0.199 81 Q C 0.837 176.818 176.000 -0.032 0.000 0.945 81 Q CA 0.587 56.383 55.803 -0.012 0.000 0.861 81 Q CB 1.086 29.790 28.738 -0.055 0.000 0.953 81 Q HN -0.140 8.144 8.270 0.023 0.000 0.490 82 L N 0.915 122.108 121.223 -0.051 0.000 2.485 82 L HA -0.083 4.227 4.340 -0.051 0.000 0.279 82 L C 0.084 176.940 176.870 -0.025 0.000 1.124 82 L CA 0.062 54.873 54.840 -0.049 0.000 0.888 82 L CB -0.665 41.354 42.059 -0.067 0.000 1.217 82 L HN -0.543 7.652 8.230 -0.057 0.000 0.464 83 S N 4.779 120.469 115.700 -0.017 0.000 2.325 83 S HA -0.151 4.315 4.470 -0.007 0.000 0.213 83 S C -0.266 174.328 174.600 -0.010 0.000 1.031 83 S CA 1.659 59.853 58.200 -0.009 0.000 0.984 83 S CB 0.636 63.833 63.200 -0.006 0.000 0.939 83 S HN 0.304 8.603 8.310 -0.019 0.000 0.438 84 E N -1.131 119.063 120.200 -0.010 0.000 2.393 84 E HA 0.133 4.478 4.350 -0.008 0.000 0.265 84 E C -1.667 174.927 176.600 -0.011 0.000 0.941 84 E CA -1.221 55.174 56.400 -0.009 0.000 0.801 84 E CB 1.665 31.361 29.700 -0.005 0.000 1.313 84 E HN -0.190 8.163 8.360 -0.010 0.000 0.435 85 K N 0.481 120.875 120.400 -0.009 0.000 2.473 85 K HA -0.287 4.150 4.320 -0.012 -0.124 0.277 85 K C 0.042 176.637 176.600 -0.009 0.000 1.052 85 K CA 0.809 57.090 56.287 -0.009 0.000 1.114 85 K CB -0.176 32.320 32.500 -0.006 0.000 0.869 85 K HN 0.064 8.309 8.250 -0.007 0.000 0.481 86 V N 6.832 126.739 119.914 -0.011 0.000 2.924 86 V HA -0.083 4.033 4.120 -0.007 0.000 0.305 86 V C -0.339 175.753 176.094 -0.003 0.000 1.073 86 V CA 1.001 63.296 62.300 -0.008 0.000 1.098 86 V CB 0.861 32.678 31.823 -0.011 0.000 1.000 86 V HN 0.190 8.371 8.190 -0.015 0.000 0.484 87 S N 5.002 120.702 115.700 0.000 0.000 2.664 87 S HA 0.317 4.787 4.470 0.001 0.000 0.304 87 S C 0.855 175.457 174.600 0.004 0.000 1.099 87 S CA -1.522 56.679 58.200 0.002 0.000 1.003 87 S CB 2.244 65.445 63.200 0.002 0.000 1.092 87 S HN 0.015 8.326 8.310 0.001 0.000 0.525 88 E N 2.973 123.176 120.200 0.004 0.000 2.072 88 E HA -0.532 3.822 4.350 0.006 0.000 0.218 88 E C 1.634 178.238 176.600 0.007 0.000 1.051 88 E CA 4.727 61.131 56.400 0.006 0.000 0.880 88 E CB -0.148 29.555 29.700 0.004 0.000 0.783 88 E HN 0.652 9.014 8.360 0.003 0.000 0.473 89 Q N -2.788 117.016 119.800 0.006 0.000 2.065 89 Q HA -0.330 4.014 4.340 0.007 0.000 0.213 89 Q C 2.293 178.299 176.000 0.010 0.000 1.012 89 Q CA 3.444 59.252 55.803 0.007 0.000 0.876 89 Q CB -0.699 28.043 28.738 0.006 0.000 0.954 89 Q HN 0.433 8.706 8.270 0.005 0.000 0.413 90 G N -1.486 107.321 108.800 0.011 0.000 2.545 90 G HA2 -0.305 3.665 3.960 0.017 0.000 0.217 90 G HA3 -0.305 3.662 3.960 0.012 0.000 0.217 90 G C 1.196 176.109 174.900 0.023 0.000 1.218 90 G CA 1.483 46.592 45.100 0.015 0.000 0.787 90 G HN -0.659 7.636 8.290 0.008 0.000 0.571 91 L N 2.064 123.299 121.223 0.020 0.000 1.976 91 L HA -0.462 3.900 4.340 0.036 0.000 0.223 91 L C 1.844 178.731 176.870 0.029 0.000 1.081 91 L CA 3.041 57.897 54.840 0.027 0.000 0.784 91 L CB -0.010 42.060 42.059 0.018 0.000 0.896 91 L HN -0.262 7.976 8.230 0.013 0.000 0.438 92 I N -4.016 116.565 120.570 0.019 0.000 2.182 92 I HA -0.677 3.501 4.170 0.014 0.000 0.248 92 I C 2.176 178.303 176.117 0.017 0.000 1.073 92 I CA 3.790 65.099 61.300 0.015 0.000 1.335 92 I CB -0.571 37.434 38.000 0.010 0.000 1.031 92 I HN -0.015 8.205 8.210 0.015 0.000 0.420 93 E N -1.984 118.228 120.200 0.020 0.000 2.106 93 E HA -0.282 4.075 4.350 0.012 0.000 0.192 93 E C 2.744 179.362 176.600 0.030 0.000 0.984 93 E CA 2.583 58.995 56.400 0.020 0.000 0.806 93 E CB -0.296 29.417 29.700 0.022 0.000 0.750 93 E HN -0.455 7.821 8.360 0.020 0.097 0.458 94 I N 0.083 120.685 120.570 0.055 0.000 2.163 94 I HA -0.474 3.769 4.170 0.122 0.000 0.243 94 I C 1.836 177.978 176.117 0.041 0.000 1.085 94 I CA 1.658 63.016 61.300 0.097 0.000 1.347 94 I CB -1.421 36.672 38.000 0.156 0.000 1.044 94 I HN 0.153 8.264 8.210 0.052 0.130 0.408 95 L N -2.284 118.956 121.223 0.028 0.000 2.051 95 L HA -0.434 3.909 4.340 0.005 0.000 0.214 95 L C 1.511 178.366 176.870 -0.025 0.000 1.076 95 L CA 3.435 58.276 54.840 0.003 0.000 0.758 95 L CB -0.723 41.339 42.059 0.005 0.000 0.890 95 L HN -0.322 7.929 8.230 0.035 0.000 0.433 96 K N -3.656 116.732 120.400 -0.021 0.000 2.596 96 K HA -0.073 4.224 4.320 -0.039 0.000 0.211 96 K C -0.084 176.484 176.600 -0.053 0.000 1.046 96 K CA 1.293 57.560 56.287 -0.033 0.000 1.202 96 K CB -0.833 31.655 32.500 -0.020 0.000 0.925 96 K HN -0.576 7.563 8.250 -0.007 0.106 0.486 97 K N -1.724 118.623 120.400 -0.087 0.000 2.412 97 K HA 0.138 4.395 4.320 -0.105 0.000 0.201 97 K C 0.946 177.381 176.600 -0.275 0.000 1.275 97 K CA 1.081 57.282 56.287 -0.143 0.000 0.910 97 K CB 1.662 34.101 32.500 -0.102 0.000 1.346 97 K HN 0.291 8.300 8.250 -0.084 0.191 0.490 98 V N 1.172 120.875 119.914 -0.353 0.000 2.490 98 V HA -0.294 3.454 4.120 -0.621 0.000 0.250 98 V C 0.942 176.903 176.094 -0.221 0.000 1.061 98 V CA 3.003 65.054 62.300 -0.414 0.000 1.064 98 V CB -0.425 31.202 31.823 -0.327 0.000 0.670 98 V HN -0.417 7.613 8.190 -0.267 0.000 0.461 99 S N -0.446 115.167 115.700 -0.146 0.000 2.345 99 S HA -0.393 4.026 4.470 -0.086 0.000 0.220 99 S C 1.499 176.045 174.600 -0.090 0.000 1.031 99 S CA 3.182 61.325 58.200 -0.095 0.000 0.996 99 S CB 0.011 63.171 63.200 -0.066 0.000 0.882 99 S HN -0.394 7.814 8.310 -0.138 0.019 0.445 100 Q N -1.256 118.489 119.800 -0.093 0.000 2.112 100 Q HA -0.261 4.044 4.340 -0.058 0.000 0.206 100 Q C 0.927 176.877 176.000 -0.082 0.000 0.987 100 Q CA 2.009 57.767 55.803 -0.076 0.000 0.858 100 Q CB 0.193 28.890 28.738 -0.070 0.000 0.905 100 Q HN 0.028 8.238 8.270 -0.100 0.000 0.420 101 Q N -1.295 118.435 119.800 -0.118 0.000 2.314 101 Q HA 0.064 4.355 4.340 -0.081 0.000 0.257 101 Q C -0.657 175.283 176.000 -0.100 0.000 0.975 101 Q CA -0.587 55.149 55.803 -0.112 0.000 0.933 101 Q CB 0.248 28.893 28.738 -0.155 0.000 1.195 101 Q HN -0.745 7.424 8.270 -0.154 0.008 0.426 102 T N 6.134 120.648 114.554 -0.067 0.000 2.898 102 T HA -0.277 4.043 4.350 -0.050 0.000 0.331 102 T C -0.031 174.635 174.700 -0.056 0.000 1.085 102 T CA 2.085 64.154 62.100 -0.052 0.000 1.129 102 T CB 0.674 69.522 68.868 -0.034 0.000 1.054 102 T HN 0.190 8.396 8.240 -0.057 0.000 0.540 103 E N 2.648 122.822 120.200 -0.044 0.000 2.401 103 E HA 0.135 4.467 4.350 -0.029 0.000 0.283 103 E C -2.087 174.500 176.600 -0.022 0.000 1.053 103 E CA -0.633 55.746 56.400 -0.036 0.000 0.842 103 E CB 1.194 30.863 29.700 -0.052 0.000 1.222 103 E HN 0.049 8.386 8.360 -0.038 0.000 0.429 104 K N 1.777 122.170 120.400 -0.011 0.000 2.507 104 K HA 0.275 4.591 4.320 -0.008 0.000 0.284 104 K C -1.706 174.895 176.600 0.002 0.000 1.038 104 K CA -1.169 55.115 56.287 -0.005 0.000 0.903 104 K CB 1.131 33.629 32.500 -0.004 0.000 1.531 104 K HN 0.075 8.320 8.250 -0.008 0.000 0.430 105 T N 0.258 114.814 114.554 0.004 0.000 3.058 105 T HA -0.042 4.313 4.350 0.010 0.000 0.249 105 T C -0.475 174.232 174.700 0.013 0.000 0.949 105 T CA 0.553 62.658 62.100 0.009 0.000 1.204 105 T CB -1.168 67.704 68.868 0.008 0.000 0.963 105 T HN 0.187 8.428 8.240 0.002 0.000 0.634 106 T N 3.306 117.870 114.554 0.017 0.000 2.744 106 T HA 0.198 4.560 4.350 0.020 0.000 0.291 106 T C -0.307 174.409 174.700 0.027 0.000 0.957 106 T CA -0.593 61.520 62.100 0.022 0.000 1.002 106 T CB 1.049 69.931 68.868 0.025 0.000 0.919 106 T HN -0.283 7.957 8.240 0.017 0.010 0.468 107 T N 5.700 120.271 114.554 0.028 0.000 2.888 107 T HA 0.297 4.667 4.350 0.034 0.000 0.284 107 T C -0.695 174.028 174.700 0.038 0.000 1.017 107 T CA -1.313 60.807 62.100 0.033 0.000 1.022 107 T CB 1.168 70.054 68.868 0.030 0.000 1.013 107 T HN 0.290 8.545 8.240 0.025 0.000 0.465 108 V N 2.122 122.064 119.914 0.047 0.000 2.459 108 V HA 0.413 4.561 4.120 0.045 0.000 0.295 108 V C -0.774 175.368 176.094 0.081 0.000 1.029 108 V CA -0.903 61.430 62.300 0.055 0.000 0.874 108 V CB 0.995 32.850 31.823 0.052 0.000 0.985 108 V HN 0.116 8.334 8.190 0.047 0.000 0.438 109 K N 5.907 126.366 120.400 0.098 0.000 2.316 109 K HA 0.304 4.690 4.320 0.109 0.000 0.267 109 K C -0.917 175.838 176.600 0.258 0.000 1.025 109 K CA -0.142 56.222 56.287 0.129 0.000 0.896 109 K CB -0.110 32.446 32.500 0.093 0.000 1.124 109 K HN 0.157 8.455 8.250 0.080 0.000 0.451 110 F N 2.189 122.143 119.950 0.007 0.000 2.926 110 F HA 0.019 4.548 4.527 0.004 0.000 0.321 110 F C -1.656 174.147 175.800 0.004 0.000 1.168 110 F CA -0.697 57.306 58.000 0.005 0.000 0.890 110 F CB 2.217 41.220 39.000 0.004 0.000 1.357 110 F HN 0.192 8.605 8.300 0.188 0.000 0.468 111 N N 3.043 121.347 118.700 -0.661 0.000 2.437 111 N HA 0.163 4.781 4.740 -0.204 0.000 0.259 111 N C -0.788 174.599 175.510 -0.205 0.000 0.983 111 N CA 0.155 52.965 53.050 -0.400 0.000 0.937 111 N CB 0.676 38.874 38.487 -0.481 0.000 1.122 111 N HN 0.104 7.343 8.380 -1.901 0.000 0.499 112 R N 4.924 125.392 120.500 -0.053 0.000 2.076 112 R HA 0.097 4.467 4.340 0.050 0.000 0.203 112 R C -0.946 175.348 176.300 -0.011 0.000 1.229 112 R CA 0.016 56.124 56.100 0.013 0.000 1.094 112 R CB 1.149 31.477 30.300 0.047 0.000 0.991 112 R HN 0.509 8.748 8.270 -0.051 0.000 0.471 113 S N -0.835 114.854 115.700 -0.018 0.000 2.571 113 S HA 0.104 4.561 4.470 -0.022 0.000 0.284 113 S C -0.391 174.191 174.600 -0.030 0.000 1.128 113 S CA -0.654 57.534 58.200 -0.020 0.000 0.970 113 S CB 1.595 64.791 63.200 -0.007 0.000 1.039 113 S HN -0.255 8.045 8.310 -0.016 0.000 0.485 114 G N 2.724 111.503 108.800 -0.034 0.000 2.400 114 G HA2 0.276 4.211 3.960 -0.041 0.000 0.301 114 G HA3 0.276 4.213 3.960 -0.039 0.000 0.301 114 G C -1.508 173.375 174.900 -0.030 0.000 1.154 114 G CA -1.680 43.398 45.100 -0.037 0.000 0.852 114 G HN 0.236 8.507 8.290 -0.032 0.000 0.511 115 P HA 0.141 4.545 4.420 -0.027 0.000 0.274 115 P C -1.668 175.615 177.300 -0.029 0.000 1.260 115 P CA -0.487 62.594 63.100 -0.032 0.000 0.793 115 P CB 1.451 33.126 31.700 -0.041 0.000 1.048 116 S N -2.557 113.127 115.700 -0.027 0.000 2.547 116 S HA 0.071 4.530 4.470 -0.019 0.000 0.270 116 S C -1.389 173.200 174.600 -0.018 0.000 1.150 116 S CA -0.781 57.407 58.200 -0.020 0.000 0.850 116 S CB 1.957 65.148 63.200 -0.015 0.000 1.118 116 S HN -0.364 7.929 8.310 -0.028 0.000 0.461 117 S N 1.303 116.997 115.700 -0.011 0.000 2.515 117 S HA 0.101 4.564 4.470 -0.010 0.000 0.285 117 S C 0.261 174.857 174.600 -0.006 0.000 1.265 117 S CA 0.342 58.539 58.200 -0.006 0.000 1.079 117 S CB 0.095 63.299 63.200 0.006 0.000 0.877 117 S HN 0.139 8.445 8.310 -0.006 0.000 0.493 118 G N 0.000 108.795 108.800 -0.008 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 118 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 118 G HN 0.000 8.284 8.290 -0.009 0.000 0.925