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 1jfn_10_A DATA FIRST_RESID 1 DATA SEQUENCE ARIHHHHHHI EGRAPTEQSP GVQDcYHGDG QSYRGSFSTT VTGRTcQSWS DATA SEQUENCE SMTPHWHQRT TEYYPNGGLT RNYcRNPDAE ISPWcYTMDP NVRWEYcNLT DATA SEQUENCE QcPVTESSVL ATSTAVSEQ 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 A HA 0.000 4.406 4.320 0.144 0.000 0.244 1 A C 0.000 177.691 177.584 0.178 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.070 19.000 0.117 0.000 0.831 2 R N -0.536 120.045 120.500 0.135 0.000 2.629 2 R HA 0.173 4.596 4.340 0.138 0.000 0.277 2 R C -0.924 175.422 176.300 0.077 0.000 1.637 2 R CA 0.245 56.414 56.100 0.115 0.000 1.663 2 R CB -0.181 30.180 30.300 0.102 0.000 1.228 2 R HN 0.070 8.406 8.270 0.109 0.000 0.632 3 I N 0.376 121.003 120.570 0.096 0.000 4.338 3 I HA -0.045 4.185 4.170 0.101 0.000 0.315 3 I C -0.025 176.204 176.117 0.187 0.000 1.262 3 I CA 0.908 62.283 61.300 0.125 0.000 1.298 3 I CB 0.939 39.021 38.000 0.136 0.000 1.257 3 I HN 0.202 8.484 8.210 0.121 0.000 0.444 4 H N -4.396 114.682 119.070 0.013 0.000 1.807 4 H HA 0.022 4.524 4.556 -0.089 0.000 0.116 4 H C -0.298 174.982 175.328 -0.080 0.000 0.915 4 H CA 0.055 56.078 56.048 -0.041 0.000 0.423 4 H CB 0.310 30.076 29.762 0.008 0.000 0.323 4 H HN -0.459 7.907 8.280 0.144 0.000 0.218 5 H N 0.120 119.250 119.070 0.100 0.000 2.408 5 H HA 0.175 4.761 4.556 0.050 0.000 0.345 5 H C -0.963 174.434 175.328 0.115 0.000 1.547 5 H CA 0.641 56.734 56.048 0.075 0.000 1.447 5 H CB 0.852 30.679 29.762 0.109 0.000 1.686 5 H HN -0.287 8.200 8.280 0.346 0.000 0.625 6 H N -1.365 117.796 119.070 0.152 0.000 2.750 6 H HA 0.298 4.911 4.556 0.096 0.000 0.261 6 H C -0.967 174.393 175.328 0.053 0.000 1.387 6 H CA -0.019 56.069 56.048 0.067 0.000 1.557 6 H CB 0.536 30.281 29.762 -0.028 0.000 1.756 6 H HN 0.134 8.632 8.280 0.362 0.000 0.580 7 H N 5.780 124.943 119.070 0.156 0.000 2.369 7 H HA 0.220 4.812 4.556 0.060 0.000 0.228 7 H C -0.978 174.347 175.328 -0.006 0.000 1.548 7 H CA -0.427 55.654 56.048 0.055 0.000 1.275 7 H CB -0.790 28.991 29.762 0.032 0.000 1.549 7 H HN 0.273 8.749 8.280 0.327 0.000 0.542 8 H N 0.416 119.484 119.070 -0.004 0.000 4.163 8 H HA 0.067 4.652 4.556 0.049 0.000 0.404 8 H C -0.492 174.762 175.328 -0.122 0.000 1.538 8 H CA -1.061 54.958 56.048 -0.049 0.000 1.059 8 H CB 1.121 30.816 29.762 -0.111 0.000 1.175 8 H HN 0.452 8.748 8.280 0.025 0.000 0.763 9 H N 0.291 119.465 119.070 0.174 0.000 2.822 9 H HA -0.005 4.595 4.556 0.073 0.000 0.373 9 H C -0.976 174.337 175.328 -0.024 0.000 1.223 9 H CA 0.129 56.187 56.048 0.017 0.000 1.436 9 H CB 0.436 30.124 29.762 -0.124 0.000 1.439 9 H HN 0.136 8.491 8.280 0.125 0.000 0.618 10 I N 0.375 120.966 120.570 0.036 0.000 2.722 10 I HA 0.154 4.256 4.170 -0.112 0.000 0.295 10 I C -1.189 174.960 176.117 0.054 0.000 1.161 10 I CA -0.900 60.388 61.300 -0.019 0.000 1.032 10 I CB 3.075 41.060 38.000 -0.024 0.000 1.244 10 I HN 0.006 8.290 8.210 0.124 0.000 0.421 11 E N 7.189 127.414 120.200 0.043 0.000 2.183 11 E HA 0.337 4.714 4.350 0.045 0.000 0.271 11 E C -0.114 176.498 176.600 0.020 0.000 0.919 11 E CA -0.519 55.906 56.400 0.041 0.000 0.781 11 E CB 1.399 31.128 29.700 0.049 0.000 1.140 11 E HN 0.094 8.465 8.360 0.017 0.000 0.402 12 G N 2.488 111.298 108.800 0.017 0.000 2.846 12 G HA2 -0.307 3.659 3.960 0.010 0.000 0.660 12 G HA3 -0.307 3.658 3.960 0.009 0.000 0.660 12 G C -0.815 174.091 174.900 0.009 0.000 1.464 12 G CA -0.748 44.358 45.100 0.011 0.000 0.891 12 G HN 0.055 8.356 8.290 0.019 0.000 0.552 13 R N -1.156 119.349 120.500 0.007 0.000 2.562 13 R HA 0.110 4.455 4.340 0.008 0.000 0.217 13 R C -1.126 175.176 176.300 0.003 0.000 1.234 13 R CA -0.667 55.437 56.100 0.006 0.000 1.027 13 R CB 0.918 31.221 30.300 0.005 0.000 1.525 13 R HN -0.186 8.087 8.270 0.006 0.000 0.527 14 A N 1.424 124.245 122.820 0.002 0.000 2.395 14 A HA 0.227 4.546 4.320 -0.002 0.000 0.286 14 A C -1.735 175.848 177.584 -0.002 0.000 1.193 14 A CA -1.584 50.452 52.037 -0.001 0.000 0.852 14 A CB -0.624 18.375 19.000 -0.000 0.000 1.118 14 A HN 0.333 8.485 8.150 0.003 0.000 0.524 15 P HA 0.114 4.532 4.420 -0.003 0.000 0.256 15 P C -1.444 175.853 177.300 -0.006 0.000 1.688 15 P CA -0.292 62.805 63.100 -0.004 0.000 1.162 15 P CB -0.959 30.739 31.700 -0.004 0.000 1.870 16 T N 2.983 117.533 114.554 -0.006 0.000 2.894 16 T HA 0.103 4.447 4.350 -0.010 0.000 0.309 16 T C -1.045 173.649 174.700 -0.010 0.000 1.208 16 T CA -0.922 61.173 62.100 -0.009 0.000 1.016 16 T CB 2.244 71.108 68.868 -0.008 0.000 1.192 16 T HN -0.413 7.803 8.240 -0.005 0.021 0.491 17 E N 1.581 121.773 120.200 -0.014 0.000 2.521 17 E HA -0.169 4.174 4.350 -0.012 0.000 0.269 17 E C -1.349 175.242 176.600 -0.015 0.000 1.182 17 E CA 1.385 57.775 56.400 -0.016 0.000 1.053 17 E CB 0.417 30.101 29.700 -0.027 0.000 1.013 17 E HN 0.325 8.675 8.360 -0.016 0.000 0.470 18 Q N 0.565 120.356 119.800 -0.015 0.000 2.925 18 Q HA 0.116 4.448 4.340 -0.012 0.000 0.276 18 Q C -1.840 174.151 176.000 -0.015 0.000 0.711 18 Q CA -0.299 55.496 55.803 -0.012 0.000 1.021 18 Q CB 0.669 29.402 28.738 -0.007 0.000 1.494 18 Q HN 0.139 8.400 8.270 -0.015 0.000 0.367 19 S N 2.787 118.473 115.700 -0.023 0.000 2.439 19 S HA 0.384 4.840 4.470 -0.024 0.000 0.282 19 S C -1.372 173.215 174.600 -0.021 0.000 1.170 19 S CA -2.064 56.119 58.200 -0.027 0.000 1.054 19 S CB 0.825 63.998 63.200 -0.044 0.000 0.956 19 S HN -0.047 8.246 8.310 -0.029 0.000 0.490 20 P HA 0.048 4.465 4.420 -0.004 0.000 0.271 20 P C -1.120 176.176 177.300 -0.007 0.000 1.380 20 P CA -0.400 62.695 63.100 -0.008 0.000 0.992 20 P CB -0.764 30.931 31.700 -0.008 0.000 1.230 21 G N 3.314 112.117 108.800 0.004 0.000 2.243 21 G HA2 -0.167 3.808 3.960 0.026 0.000 0.231 21 G HA3 -0.167 3.795 3.960 0.003 0.000 0.231 21 G C -2.350 172.578 174.900 0.046 0.000 2.559 21 G CA -0.339 44.772 45.100 0.018 0.000 1.110 21 G HN -0.108 8.186 8.290 0.007 0.000 0.618 22 V N -0.037 119.918 119.914 0.069 0.000 2.789 22 V HA 0.465 4.688 4.120 0.172 0.000 0.311 22 V C -1.906 174.288 176.094 0.168 0.000 1.073 22 V CA -0.704 61.670 62.300 0.124 0.000 0.921 22 V CB 2.229 34.086 31.823 0.056 0.000 1.009 22 V HN -0.186 8.038 8.190 0.056 0.000 0.426 23 Q N 3.685 123.651 119.800 0.277 0.000 2.913 23 Q HA 0.044 4.486 4.340 0.171 0.000 0.208 23 Q C -2.145 173.989 176.000 0.223 0.000 0.848 23 Q CA -0.886 55.042 55.803 0.208 0.000 1.227 23 Q CB 1.256 30.074 28.738 0.134 0.000 1.647 23 Q HN -0.076 8.452 8.270 0.430 0.000 0.591 24 D N 0.932 121.449 120.400 0.194 0.000 2.419 24 D HA -0.097 4.598 4.640 -0.156 -0.149 0.281 24 D C -0.568 175.702 176.300 -0.050 0.000 1.398 24 D CA -0.005 54.005 54.000 0.016 0.000 1.047 24 D CB -1.117 39.712 40.800 0.048 0.000 1.115 24 D HN 0.043 8.541 8.370 0.215 0.000 0.540 25 c N 1.632 120.173 118.600 -0.098 0.000 3.312 25 c HA 0.620 5.323 4.570 -0.174 -0.238 0.332 25 c C -3.021 171.004 174.090 -0.108 0.000 1.340 25 c CA -1.261 54.999 56.329 -0.115 0.000 1.265 25 c CB 2.634 45.115 42.510 -0.048 0.000 1.563 25 c HN -0.230 7.908 8.230 -0.154 0.000 0.471 26 Y N -1.763 118.451 120.300 -0.143 0.000 2.788 26 Y HA 0.428 4.955 4.550 -0.039 0.000 0.335 26 Y C -2.645 173.274 175.900 0.031 0.000 1.287 26 Y CA -1.381 56.652 58.100 -0.111 0.000 1.068 26 Y CB 0.365 38.661 38.460 -0.273 0.000 1.340 26 Y HN 0.484 8.562 8.280 -0.512 -0.105 0.449 27 H N 2.399 121.660 119.070 0.318 0.000 4.843 27 H HA 0.429 5.133 4.556 -0.016 -0.158 0.127 27 H C 1.568 177.085 175.328 0.316 0.000 1.386 27 H CA -1.972 54.175 56.048 0.164 0.000 1.034 27 H CB 2.555 32.393 29.762 0.126 0.000 1.573 27 H HN 0.270 8.900 8.280 0.584 0.000 0.331 28 G N -0.503 108.544 108.800 0.412 0.000 2.981 28 G HA2 -0.391 3.725 3.960 0.260 0.000 0.199 28 G HA3 -0.391 3.577 3.960 0.014 0.000 0.199 28 G C -0.821 174.221 174.900 0.236 0.000 1.434 28 G CA 1.822 47.048 45.100 0.210 0.000 0.800 28 G HN 0.241 8.534 8.290 0.005 0.000 0.702 29 D N 0.287 120.717 120.400 0.050 0.000 2.886 29 D HA 0.159 4.647 4.640 -0.254 0.000 0.355 29 D C -0.112 176.054 176.300 -0.223 0.000 1.274 29 D CA -0.535 53.384 54.000 -0.134 0.000 0.836 29 D CB 0.183 40.942 40.800 -0.068 0.000 1.109 29 D HN -0.108 8.277 8.370 0.024 0.000 0.488 30 G N -1.412 107.214 108.800 -0.289 0.000 2.189 30 G HA2 -0.468 3.377 3.960 -0.192 0.000 0.267 30 G HA3 -0.468 3.420 3.960 -0.250 -0.079 0.267 30 G C -0.995 173.917 174.900 0.019 0.000 0.975 30 G CA 0.747 45.732 45.100 -0.193 0.000 0.644 30 G HN 0.164 8.333 8.290 -0.203 0.000 0.537 31 Q N -0.702 119.113 119.800 0.027 0.000 2.293 31 Q HA -0.006 4.343 4.340 0.015 0.000 0.251 31 Q C 0.296 176.339 176.000 0.071 0.000 0.930 31 Q CA 0.457 56.276 55.803 0.027 0.000 0.893 31 Q CB 0.533 29.261 28.738 -0.017 0.000 1.215 31 Q HN -0.270 8.010 8.270 0.011 -0.004 0.425 32 S N -1.039 114.697 115.700 0.059 0.000 2.981 32 S HA -0.415 4.073 4.470 0.030 0.000 0.274 32 S C -0.914 173.771 174.600 0.142 0.000 1.297 32 S CA 0.714 58.953 58.200 0.065 0.000 1.266 32 S CB -0.316 62.904 63.200 0.035 0.000 1.542 32 S HN 0.407 8.736 8.310 0.032 0.000 0.674 33 Y N 2.768 123.092 120.300 0.039 0.000 2.735 33 Y HA -0.326 4.281 4.550 0.095 0.000 0.367 33 Y C -0.957 174.971 175.900 0.045 0.000 1.333 33 Y CA 0.147 58.285 58.100 0.064 0.000 1.861 33 Y CB -1.232 37.261 38.460 0.056 0.000 1.457 33 Y HN -0.868 7.489 8.280 0.269 0.085 0.457 34 R N 5.660 126.075 120.500 -0.140 0.000 2.484 34 R HA -0.133 4.091 4.340 -0.193 0.000 0.293 34 R C 0.098 176.116 176.300 -0.471 0.000 1.023 34 R CA 0.389 56.348 56.100 -0.236 0.000 1.037 34 R CB 0.450 30.694 30.300 -0.094 0.000 0.951 34 R HN -0.059 8.231 8.270 0.037 0.003 0.418 35 G N 3.936 112.472 108.800 -0.440 0.000 2.453 35 G HA2 -0.149 3.630 3.960 -0.301 0.000 0.665 35 G HA3 -0.149 3.536 3.960 -0.458 0.000 0.665 35 G C -1.812 172.834 174.900 -0.423 0.000 1.411 35 G CA -0.570 44.275 45.100 -0.425 0.000 0.889 35 G HN 0.078 8.168 8.290 -0.334 0.000 0.651 36 S N 0.945 116.421 115.700 -0.373 0.000 3.334 36 S HA 0.107 4.410 4.470 -0.278 0.000 0.188 36 S C -0.773 173.812 174.600 -0.024 0.000 1.404 36 S CA -0.756 57.200 58.200 -0.406 0.000 1.040 36 S CB -0.228 62.218 63.200 -1.257 0.000 1.352 36 S HN 0.335 8.436 8.310 -0.348 0.000 0.501 37 F N 6.630 126.602 119.950 0.036 0.000 2.624 37 F HA -0.135 4.473 4.527 0.135 0.000 0.352 37 F C 0.246 176.158 175.800 0.187 0.000 1.275 37 F CA -0.220 57.894 58.000 0.190 0.000 1.220 37 F CB -0.983 38.290 39.000 0.454 0.000 1.674 37 F HN -0.347 8.071 8.300 0.274 0.046 0.683 38 S N 4.805 120.550 115.700 0.074 0.000 3.237 38 S HA -0.103 4.564 4.470 0.179 -0.090 0.255 38 S C -0.806 173.786 174.600 -0.014 0.000 1.127 38 S CA 0.329 58.587 58.200 0.097 0.000 1.254 38 S CB -1.826 61.435 63.200 0.102 0.000 1.022 38 S HN 0.638 8.910 8.310 0.012 0.044 0.477 39 T N -1.868 112.702 114.554 0.028 0.000 2.991 39 T HA 0.580 5.146 4.350 0.030 -0.198 0.303 39 T C -0.249 174.690 174.700 0.398 0.000 1.015 39 T CA -1.786 60.349 62.100 0.059 0.000 1.007 39 T CB 3.082 71.756 68.868 -0.324 0.000 1.034 39 T HN 0.043 8.320 8.240 0.261 0.119 0.446 40 T N 1.136 115.841 114.554 0.251 0.000 2.732 40 T HA 0.284 4.997 4.350 0.304 -0.180 0.287 40 T C 1.711 176.565 174.700 0.257 0.000 0.993 40 T CA -1.609 60.645 62.100 0.256 0.000 0.966 40 T CB 1.379 70.336 68.868 0.148 0.000 1.047 40 T HN 0.085 8.485 8.240 0.152 -0.069 0.527 41 V N 0.870 120.912 119.914 0.214 0.000 2.636 41 V HA -0.258 4.160 4.120 0.162 -0.201 0.258 41 V C 1.142 177.314 176.094 0.129 0.000 1.092 41 V CA 2.782 65.180 62.300 0.164 0.000 1.110 41 V CB -0.804 31.106 31.823 0.146 0.000 0.685 41 V HN 0.450 8.705 8.190 0.229 0.072 0.481 42 T N -1.774 112.845 114.554 0.107 0.000 3.051 42 T HA -0.025 4.362 4.350 0.062 0.000 0.255 42 T C 0.399 175.149 174.700 0.083 0.000 1.085 42 T CA 1.303 63.447 62.100 0.072 0.000 1.109 42 T CB 1.205 70.096 68.868 0.038 0.000 0.921 42 T HN -0.639 7.620 8.240 0.109 0.047 0.488 43 G N 0.764 109.632 108.800 0.114 0.000 2.135 43 G HA2 -0.330 3.700 3.960 0.118 0.000 0.183 43 G HA3 -0.330 3.670 3.960 0.067 0.000 0.183 43 G C -0.458 174.467 174.900 0.042 0.000 1.004 43 G CA -0.320 44.833 45.100 0.087 0.000 0.677 43 G HN 0.024 8.257 8.290 0.146 0.144 0.512 44 R N -0.533 119.998 120.500 0.052 0.000 3.066 44 R HA 0.021 4.369 4.340 0.013 0.000 0.220 44 R C 0.213 176.519 176.300 0.010 0.000 1.122 44 R CA -0.280 55.834 56.100 0.025 0.000 1.083 44 R CB 0.516 30.833 30.300 0.028 0.000 0.947 44 R HN -0.503 7.814 8.270 0.078 0.000 0.495 45 T N 0.243 114.797 114.554 -0.001 0.000 3.296 45 T HA 0.172 4.721 4.350 -0.020 -0.211 0.285 45 T C -1.106 173.575 174.700 -0.032 0.000 1.014 45 T CA -1.385 60.705 62.100 -0.017 0.000 0.920 45 T CB 0.073 68.927 68.868 -0.023 0.000 1.143 45 T HN 0.057 8.298 8.240 0.001 0.000 0.522 46 c N 1.376 119.963 118.600 -0.022 0.000 0.938 46 c HA -0.287 4.411 4.570 -0.051 -0.158 0.492 46 c C 0.286 174.275 174.090 -0.167 0.000 1.117 46 c CA 0.768 57.046 56.329 -0.084 0.000 2.429 46 c CB -1.796 40.661 42.510 -0.089 0.000 3.299 46 c HN 0.082 8.243 8.230 0.010 0.075 0.199 47 Q N 6.178 125.907 119.800 -0.118 0.000 2.264 47 Q HA -0.237 4.048 4.340 -0.092 0.000 0.296 47 Q C -0.375 175.446 176.000 -0.297 0.000 1.103 47 Q CA 0.696 56.431 55.803 -0.113 0.000 0.967 47 Q CB 0.501 29.269 28.738 0.051 0.000 1.090 47 Q HN 0.042 8.200 8.270 -0.048 0.084 0.379 48 S N 4.814 120.340 115.700 -0.291 0.000 2.542 48 S HA -0.324 4.002 4.470 -0.561 -0.192 0.287 48 S C 1.753 176.145 174.600 -0.347 0.000 1.315 48 S CA 1.743 59.710 58.200 -0.389 0.000 1.037 48 S CB 0.373 63.443 63.200 -0.216 0.000 0.822 48 S HN 0.047 8.234 8.310 -0.204 0.000 0.513 49 W N 2.975 124.240 121.300 -0.060 0.000 2.425 49 W HA -0.141 4.561 4.660 0.069 0.000 0.277 49 W C 0.478 177.040 176.519 0.072 0.000 1.231 49 W CA 1.666 59.036 57.345 0.041 0.000 1.248 49 W CB -0.010 29.499 29.460 0.082 0.000 1.117 49 W HN 0.021 7.986 8.180 -0.359 0.000 0.568 50 S N -2.115 113.695 115.700 0.184 0.000 2.720 50 S HA -0.129 4.408 4.470 0.111 0.000 0.222 50 S C -0.138 174.396 174.600 -0.110 0.000 0.958 50 S CA 0.221 58.454 58.200 0.055 0.000 0.943 50 S CB -0.398 62.815 63.200 0.022 0.000 0.779 50 S HN -0.155 8.214 8.310 0.145 0.027 0.526 51 S N 1.776 117.399 115.700 -0.128 0.000 2.465 51 S HA -0.088 4.268 4.470 -0.190 0.000 0.280 51 S C -0.042 174.322 174.600 -0.395 0.000 1.232 51 S CA 0.688 58.766 58.200 -0.204 0.000 1.066 51 S CB 0.322 63.452 63.200 -0.116 0.000 0.929 51 S HN -0.577 7.485 8.310 -0.066 0.209 0.494 52 M N 4.641 123.917 119.600 -0.540 0.000 2.589 52 M HA 0.332 4.023 4.480 -1.315 0.000 0.344 52 M C -1.096 174.991 176.300 -0.355 0.000 1.168 52 M CA -0.419 54.232 55.300 -1.082 0.000 0.956 52 M CB 0.262 31.757 32.600 -1.841 0.000 1.370 52 M HN 0.519 8.573 8.290 -0.393 0.000 0.518 53 T N 0.571 115.021 114.554 -0.173 0.000 3.146 53 T HA 0.165 4.550 4.350 0.057 0.000 0.235 53 T C -0.042 174.624 174.700 -0.056 0.000 0.985 53 T CA 0.177 62.254 62.100 -0.038 0.000 1.265 53 T CB -2.237 66.587 68.868 -0.074 0.000 0.946 53 T HN -0.095 7.946 8.240 -0.219 0.068 0.418 54 P HA 0.033 4.272 4.420 -0.301 0.000 0.196 54 P C -0.931 176.120 177.300 -0.415 0.000 1.130 54 P CA 1.019 63.864 63.100 -0.426 0.000 0.860 54 P CB 0.281 31.531 31.700 -0.751 0.000 0.705 55 H N -1.955 117.091 119.070 -0.039 0.000 2.705 55 H HA 0.175 4.741 4.556 0.016 0.000 0.291 55 H C -0.920 174.391 175.328 -0.029 0.000 1.085 55 H CA -1.101 54.916 56.048 -0.051 0.000 1.357 55 H CB -0.496 29.157 29.762 -0.182 0.000 1.419 55 H HN -0.031 7.610 8.280 -1.065 0.000 0.462 56 W N 6.257 127.561 121.300 0.008 0.000 2.365 56 W HA 0.101 4.798 4.660 0.062 0.000 0.316 56 W C -1.059 175.550 176.519 0.150 0.000 1.164 56 W CA -0.408 56.972 57.345 0.058 0.000 1.204 56 W CB 1.518 31.004 29.460 0.043 0.000 1.213 56 W HN 0.553 8.929 8.180 0.327 0.000 0.539 57 H N 2.716 122.024 119.070 0.396 0.000 3.015 57 H HA 0.198 4.939 4.556 0.309 0.000 0.282 57 H C -1.753 173.758 175.328 0.304 0.000 1.508 57 H CA -0.972 55.267 56.048 0.320 0.000 1.209 57 H CB 1.423 31.298 29.762 0.189 0.000 1.869 57 H HN -0.147 8.456 8.280 0.538 0.000 0.591 58 Q N -1.376 118.279 119.800 -0.242 0.000 2.110 58 Q HA 0.135 4.335 4.340 -0.234 0.000 0.232 58 Q C -0.770 174.931 176.000 -0.498 0.000 0.810 58 Q CA -0.102 55.500 55.803 -0.335 0.000 1.083 58 Q CB 0.815 29.457 28.738 -0.161 0.000 1.193 58 Q HN 0.299 8.490 8.270 -0.132 0.000 0.471 59 R N -1.156 118.798 120.500 -0.910 0.000 2.609 59 R HA 0.202 4.572 4.340 0.050 0.000 0.326 59 R C -0.411 175.908 176.300 0.032 0.000 1.090 59 R CA -1.096 54.892 56.100 -0.187 0.000 1.072 59 R CB -0.084 30.299 30.300 0.138 0.000 1.330 59 R HN -0.563 6.352 8.270 -2.257 0.000 0.572 60 T N -2.051 112.490 114.554 -0.022 0.000 2.595 60 T HA -0.188 4.537 4.350 0.626 0.000 0.339 60 T C 1.481 176.280 174.700 0.166 0.000 1.059 60 T CA 1.360 63.648 62.100 0.312 0.000 1.035 60 T CB 0.891 69.893 68.868 0.224 0.000 1.003 60 T HN -0.556 7.415 8.240 -0.318 0.078 0.540 61 T N 0.223 114.849 114.554 0.120 0.000 3.085 61 T HA -0.090 4.248 4.350 -0.020 0.000 0.263 61 T C 1.493 176.247 174.700 0.089 0.000 1.127 61 T CA 2.210 64.332 62.100 0.036 0.000 1.103 61 T CB -0.432 68.448 68.868 0.020 0.000 0.921 61 T HN 0.289 8.647 8.240 0.198 0.000 0.510 62 E N 2.233 122.505 120.200 0.120 0.000 2.268 62 E HA -0.209 4.194 4.350 0.089 0.000 0.195 62 E C 0.479 177.190 176.600 0.184 0.000 0.995 62 E CA 2.187 58.664 56.400 0.128 0.000 0.836 62 E CB -0.068 29.709 29.700 0.129 0.000 0.763 62 E HN -0.326 8.060 8.360 0.133 0.054 0.491 63 Y N -3.148 117.102 120.300 -0.083 0.000 2.458 63 Y HA -0.008 4.407 4.550 -0.225 0.000 0.256 63 Y C -1.256 174.382 175.900 -0.437 0.000 1.159 63 Y CA -0.054 57.902 58.100 -0.240 0.000 1.261 63 Y CB 1.562 39.882 38.460 -0.232 0.000 1.119 63 Y HN -0.795 7.484 8.280 0.237 0.143 0.524 64 Y N -2.896 117.408 120.300 0.006 0.000 2.580 64 Y HA 0.261 4.757 4.550 -0.089 0.000 0.305 64 Y C -2.245 173.598 175.900 -0.096 0.000 1.069 64 Y CA -2.395 55.657 58.100 -0.080 0.000 1.193 64 Y CB 0.909 39.294 38.460 -0.124 0.000 1.126 64 Y HN -0.593 7.527 8.280 0.110 0.226 0.610 65 P HA 0.217 4.655 4.420 0.030 0.000 0.242 65 P C -0.848 176.467 177.300 0.026 0.000 1.197 65 P CA 0.592 63.712 63.100 0.033 0.000 0.765 65 P CB 0.166 31.873 31.700 0.012 0.000 0.936 66 N N -2.734 115.996 118.700 0.050 0.000 2.467 66 N HA -0.031 4.714 4.740 0.008 0.000 0.184 66 N C 0.502 175.996 175.510 -0.027 0.000 1.106 66 N CA 0.707 53.768 53.050 0.018 0.000 0.892 66 N CB -0.311 38.206 38.487 0.048 0.000 0.969 66 N HN -0.181 8.173 8.380 0.115 0.095 0.454 67 G N -3.739 105.026 108.800 -0.058 0.000 2.486 67 G HA2 0.148 4.038 3.960 -0.116 0.000 0.210 67 G HA3 0.148 3.987 3.960 -0.202 0.000 0.210 67 G C -0.515 174.348 174.900 -0.062 0.000 1.168 67 G CA 0.004 45.033 45.100 -0.118 0.000 0.820 67 G HN -0.658 7.552 8.290 -0.035 0.059 0.544 68 G N -0.410 108.374 108.800 -0.027 0.000 2.165 68 G HA2 -0.302 3.692 3.960 0.056 0.000 0.226 68 G HA3 -0.302 3.667 3.960 0.015 0.000 0.226 68 G C -0.084 174.890 174.900 0.125 0.000 1.035 68 G CA 0.261 45.383 45.100 0.036 0.000 0.744 68 G HN -0.248 8.019 8.290 -0.038 0.000 0.501 69 L N -5.504 115.787 121.223 0.113 0.000 3.017 69 L HA 0.352 5.008 4.340 0.525 0.000 0.255 69 L C -1.000 176.091 176.870 0.368 0.000 1.247 69 L CA -2.242 52.799 54.840 0.335 0.000 1.038 69 L CB -0.944 41.212 42.059 0.162 0.000 1.380 69 L HN -0.175 8.044 8.230 -0.018 0.000 0.548 70 T N -0.173 114.530 114.554 0.248 0.000 2.906 70 T HA -0.355 4.080 4.350 0.142 0.000 0.329 70 T C 0.707 175.247 174.700 -0.265 0.000 1.091 70 T CA 2.363 64.517 62.100 0.090 0.000 1.127 70 T CB 0.319 69.241 68.868 0.090 0.000 1.035 70 T HN -0.386 7.935 8.240 0.265 0.077 0.547 71 R N 2.753 123.144 120.500 -0.181 0.000 4.005 71 R HA -0.411 3.788 4.340 -0.235 0.000 0.382 71 R C -1.386 174.651 176.300 -0.438 0.000 0.241 71 R CA 1.863 57.720 56.100 -0.405 0.000 1.232 71 R CB -0.613 29.217 30.300 -0.784 0.000 1.072 71 R HN 0.277 8.548 8.270 0.001 0.000 0.528 72 N N 2.801 121.191 118.700 -0.516 0.000 3.229 72 N HA 0.001 4.469 4.740 -0.454 0.000 0.275 72 N C -2.063 173.450 175.510 0.005 0.000 1.225 72 N CA -0.551 52.310 53.050 -0.314 0.000 1.119 72 N CB 0.160 38.532 38.487 -0.191 0.000 1.392 72 N HN 0.023 8.067 8.380 -0.559 0.000 0.520 73 Y N 0.762 121.116 120.300 0.090 0.000 2.393 73 Y HA 0.264 4.882 4.550 0.114 0.000 0.341 73 Y C -0.923 175.128 175.900 0.252 0.000 0.988 73 Y CA -2.502 55.697 58.100 0.164 0.000 1.078 73 Y CB 2.753 41.315 38.460 0.169 0.000 1.203 73 Y HN -0.700 7.613 8.280 0.124 0.041 0.453 74 c N 4.440 123.299 118.600 0.431 0.000 2.566 74 c HA -0.087 4.671 4.570 0.314 0.000 0.393 74 c C -1.008 173.280 174.090 0.330 0.000 1.309 74 c CA 1.167 57.728 56.329 0.388 0.000 1.801 74 c CB -1.645 41.177 42.510 0.520 0.000 2.493 74 c HN 0.697 9.189 8.230 0.437 0.000 0.575 75 R N 4.780 125.380 120.500 0.167 0.000 2.855 75 R HA 0.312 4.726 4.340 0.123 0.000 0.266 75 R C -2.318 173.853 176.300 -0.214 0.000 1.034 75 R CA -1.772 54.330 56.100 0.002 0.000 0.944 75 R CB 5.082 35.314 30.300 -0.113 0.000 1.219 75 R HN -0.140 8.224 8.270 0.155 0.000 0.474 76 N N -1.428 117.165 118.700 -0.179 0.000 2.690 76 N HA 0.477 5.023 4.740 -0.325 0.000 0.255 76 N C -1.262 174.161 175.510 -0.144 0.000 1.195 76 N CA -2.373 50.574 53.050 -0.171 0.000 0.790 76 N CB 1.263 39.740 38.487 -0.018 0.000 1.216 76 N HN 0.552 8.869 8.380 -0.105 0.000 0.528 77 P HA 0.053 4.343 4.420 -0.217 0.000 0.245 77 P C -0.925 176.328 177.300 -0.078 0.000 1.212 77 P CA 1.087 64.054 63.100 -0.221 0.000 0.774 77 P CB -0.017 31.443 31.700 -0.399 0.000 0.999 78 D N -2.516 117.916 120.400 0.053 0.000 2.417 78 D HA -0.028 4.634 4.640 0.036 0.000 0.207 78 D C -0.634 175.699 176.300 0.055 0.000 1.075 78 D CA -0.581 53.472 54.000 0.087 0.000 0.851 78 D CB 1.401 42.325 40.800 0.208 0.000 0.976 78 D HN -0.548 7.932 8.370 0.097 -0.052 0.505 79 A N -2.305 120.541 122.820 0.044 0.000 2.925 79 A HA -0.359 4.057 4.320 -0.008 -0.101 0.265 79 A C -1.376 176.217 177.584 0.015 0.000 1.419 79 A CA 0.924 52.968 52.037 0.010 0.000 0.807 79 A CB -2.167 16.831 19.000 -0.004 0.000 1.043 79 A HN -0.626 7.440 8.150 0.044 0.110 0.600 80 E N -2.927 117.313 120.200 0.065 0.000 2.869 80 E HA -0.161 4.196 4.350 0.012 0.000 0.258 80 E C 1.390 177.932 176.600 -0.097 0.000 1.354 80 E CA -0.203 56.219 56.400 0.036 0.000 1.065 80 E CB 1.410 31.222 29.700 0.186 0.000 1.215 80 E HN -0.961 7.653 8.360 0.138 -0.171 0.659 81 I N -6.009 114.450 120.570 -0.186 0.000 2.229 81 I HA -0.329 3.849 4.170 -0.247 -0.157 0.250 81 I C -0.056 175.708 176.117 -0.589 0.000 1.096 81 I CA 2.541 63.645 61.300 -0.327 0.000 1.358 81 I CB 0.254 38.047 38.000 -0.344 0.000 1.047 81 I HN 0.174 8.289 8.210 -0.159 0.000 0.422 82 S N -4.637 110.822 115.700 -0.402 0.000 2.703 82 S HA 0.187 4.364 4.470 -0.617 -0.078 0.273 82 S C -2.655 171.994 174.600 0.082 0.000 1.178 82 S CA -2.354 55.614 58.200 -0.385 0.000 0.838 82 S CB 1.339 64.279 63.200 -0.434 0.000 1.178 82 S HN -0.823 7.319 8.310 -0.246 0.020 0.494 83 P HA 0.044 4.726 4.420 0.081 -0.214 0.276 83 P C -2.030 175.488 177.300 0.362 0.000 1.261 83 P CA -0.193 62.986 63.100 0.130 0.000 0.800 83 P CB 0.951 32.689 31.700 0.063 0.000 1.066 84 W N -6.550 114.858 121.300 0.179 0.000 2.988 84 W HA 0.465 5.289 4.660 0.165 -0.065 0.355 84 W C -2.659 173.953 176.519 0.156 0.000 1.233 84 W CA -1.525 55.878 57.345 0.097 0.000 1.176 84 W CB 2.677 31.948 29.460 -0.315 0.000 1.477 84 W HN 0.444 8.290 8.180 -0.556 0.000 0.582 85 c N -4.727 114.119 118.600 0.411 0.000 3.292 85 c HA 0.499 4.732 4.570 -0.562 0.000 0.338 85 c C -1.152 172.888 174.090 -0.084 0.000 1.323 85 c CA -0.996 55.165 56.329 -0.279 0.000 1.232 85 c CB 2.265 44.377 42.510 -0.663 0.000 1.517 85 c HN 0.829 9.386 8.230 0.546 0.000 0.470 86 Y N -1.050 119.106 120.300 -0.240 0.000 2.459 86 Y HA 0.177 4.906 4.550 0.010 -0.174 0.349 86 Y C 1.291 177.096 175.900 -0.159 0.000 1.266 86 Y CA -0.970 57.043 58.100 -0.146 0.000 1.483 86 Y CB 0.303 38.609 38.460 -0.257 0.000 1.362 86 Y HN 0.544 7.802 8.280 -1.703 0.000 0.628 87 T N -2.297 112.283 114.554 0.042 0.000 2.867 87 T HA 0.171 4.545 4.350 0.012 -0.017 0.282 87 T C -0.534 174.226 174.700 0.101 0.000 1.000 87 T CA -1.124 60.996 62.100 0.033 0.000 1.042 87 T CB 1.839 70.710 68.868 0.005 0.000 0.973 87 T HN -0.188 8.021 8.240 -0.050 0.000 0.465 88 M N 1.956 121.585 119.600 0.048 0.000 2.691 88 M HA -0.034 4.481 4.480 0.058 0.000 0.227 88 M C -1.279 175.053 176.300 0.053 0.000 1.120 88 M CA 1.446 56.773 55.300 0.044 0.000 1.034 88 M CB -0.026 32.571 32.600 -0.006 0.000 1.675 88 M HN 0.318 8.609 8.290 0.014 0.007 0.514 89 D N -0.855 119.596 120.400 0.085 0.000 2.481 89 D HA 0.443 5.099 4.640 0.027 0.000 0.244 89 D C -1.237 175.130 176.300 0.112 0.000 1.057 89 D CA -3.058 50.977 54.000 0.058 0.000 0.848 89 D CB 2.296 43.114 40.800 0.030 0.000 1.388 89 D HN -0.573 7.742 8.370 0.104 0.118 0.475 90 P HA 0.074 4.564 4.420 0.117 0.000 0.242 90 P C -0.923 176.424 177.300 0.078 0.000 1.197 90 P CA 1.000 64.139 63.100 0.065 0.000 0.765 90 P CB 0.313 32.005 31.700 -0.013 0.000 0.936 91 N N -2.700 116.030 118.700 0.050 0.000 2.422 91 N HA -0.074 4.674 4.740 0.014 0.000 0.181 91 N C -0.931 174.577 175.510 -0.002 0.000 1.080 91 N CA 0.498 53.559 53.050 0.017 0.000 0.893 91 N CB 0.954 39.442 38.487 0.001 0.000 0.973 91 N HN -0.013 8.305 8.380 0.046 0.090 0.456 92 V N -0.413 119.509 119.914 0.013 0.000 2.709 92 V HA 0.176 4.224 4.120 -0.120 0.000 0.308 92 V C -0.756 175.275 176.094 -0.106 0.000 1.062 92 V CA -1.088 61.168 62.300 -0.073 0.000 0.901 92 V CB 2.796 34.569 31.823 -0.083 0.000 1.003 92 V HN -0.247 7.825 8.190 0.068 0.159 0.425 93 R N 6.851 127.228 120.500 -0.205 0.000 2.075 93 R HA -0.025 3.971 4.340 -0.572 0.000 0.220 93 R C -1.093 175.122 176.300 -0.143 0.000 1.118 93 R CA 2.008 57.936 56.100 -0.288 0.000 0.986 93 R CB 1.498 31.754 30.300 -0.074 0.000 0.884 93 R HN 0.506 8.629 8.270 -0.246 0.000 0.439 94 W N -6.621 114.613 121.300 -0.110 0.000 3.153 94 W HA 0.399 5.221 4.660 0.077 -0.115 0.316 94 W C -2.093 174.413 176.519 -0.021 0.000 1.255 94 W CA -1.078 56.279 57.345 0.020 0.000 1.192 94 W CB 2.131 31.652 29.460 0.103 0.000 1.400 94 W HN -0.810 7.047 8.180 -0.539 0.000 0.568 95 E N -2.222 118.179 120.200 0.335 0.000 2.433 95 E HA 0.367 4.445 4.350 -0.453 0.000 0.278 95 E C -2.176 174.670 176.600 0.410 0.000 0.976 95 E CA -1.410 55.036 56.400 0.077 0.000 0.793 95 E CB 4.462 34.160 29.700 -0.003 0.000 1.311 95 E HN 0.469 9.035 8.360 0.518 0.105 0.460 96 Y N -0.383 120.164 120.300 0.413 0.000 2.286 96 Y HA 0.245 5.237 4.550 0.580 -0.093 0.347 96 Y C 0.624 176.669 175.900 0.242 0.000 1.351 96 Y CA 1.169 59.509 58.100 0.401 0.000 1.640 96 Y CB 1.811 40.438 38.460 0.278 0.000 1.560 96 Y HN 0.126 8.648 8.280 0.404 0.000 0.574 97 c N -3.337 115.484 118.600 0.368 0.000 2.376 97 c HA 0.317 5.203 4.570 0.266 -0.157 0.335 97 c C 0.093 174.129 174.090 -0.090 0.000 1.229 97 c CA -1.410 54.993 56.329 0.124 0.000 1.867 97 c CB 1.423 43.927 42.510 -0.010 0.000 2.319 97 c HN 0.225 8.724 8.230 0.449 0.000 0.515 98 N N 4.412 123.033 118.700 -0.132 0.000 2.744 98 N HA -0.034 4.700 4.740 -0.010 0.000 0.290 98 N C -2.146 173.128 175.510 -0.394 0.000 1.206 98 N CA 0.573 53.550 53.050 -0.121 0.000 1.119 98 N CB -1.627 36.992 38.487 0.220 0.000 1.449 98 N HN 0.238 8.702 8.380 0.140 0.000 0.514 99 L N -0.515 120.544 121.223 -0.274 0.000 2.482 99 L HA 0.474 4.739 4.340 -0.210 -0.050 0.263 99 L C -1.768 175.176 176.870 0.124 0.000 0.957 99 L CA -1.588 53.135 54.840 -0.195 0.000 0.836 99 L CB 3.315 45.121 42.059 -0.421 0.000 1.324 99 L HN -0.099 8.005 8.230 -0.171 0.024 0.406 100 T N -2.915 111.647 114.554 0.014 0.000 2.945 100 T HA 0.248 4.713 4.350 0.192 0.000 0.286 100 T C -0.143 174.061 174.700 -0.826 0.000 1.025 100 T CA -2.804 59.256 62.100 -0.066 0.000 1.039 100 T CB 2.710 71.518 68.868 -0.099 0.000 1.068 100 T HN -0.213 7.932 8.240 -0.080 0.046 0.497 101 Q N 2.789 121.966 119.800 -1.038 0.000 2.430 101 Q HA -0.287 2.085 4.340 -3.280 0.000 0.263 101 Q C -0.410 175.124 176.000 -0.776 0.000 1.319 101 Q CA 0.748 55.652 55.803 -1.499 0.000 0.926 101 Q CB -1.210 27.262 28.738 -0.442 0.000 1.522 101 Q HN 0.293 8.374 8.270 -0.316 0.000 0.506 102 c N 5.489 123.639 118.600 -0.751 0.000 2.273 102 c HA 0.463 4.851 4.570 -0.302 0.000 0.328 102 c C -1.993 171.901 174.090 -0.327 0.000 1.275 102 c CA -4.183 51.923 56.329 -0.371 0.000 1.704 102 c CB 0.140 42.498 42.510 -0.253 0.000 2.326 102 c HN 0.704 8.277 8.230 -1.048 0.029 0.517 103 P HA 0.103 4.215 4.420 -0.514 0.000 0.297 103 P C -0.876 176.268 177.300 -0.260 0.000 1.303 103 P CA -0.720 62.181 63.100 -0.331 0.000 0.753 103 P CB 0.977 32.546 31.700 -0.218 0.000 1.281 104 V N -2.532 117.241 119.914 -0.236 0.000 3.177 104 V HA 0.277 4.341 4.120 -0.093 0.000 0.319 104 V C -0.093 175.958 176.094 -0.073 0.000 1.125 104 V CA -1.678 60.550 62.300 -0.120 0.000 1.029 104 V CB 1.803 33.575 31.823 -0.086 0.000 1.119 104 V HN 0.122 8.154 8.190 -0.264 0.000 0.452 105 T N 4.255 118.785 114.554 -0.040 0.000 2.840 105 T HA -0.014 4.316 4.350 -0.033 0.000 0.276 105 T C -0.549 174.139 174.700 -0.021 0.000 0.912 105 T CA 1.678 63.761 62.100 -0.028 0.000 1.116 105 T CB -0.487 68.372 68.868 -0.015 0.000 0.895 105 T HN 0.259 8.482 8.240 -0.028 0.000 0.570 106 E N 3.876 124.060 120.200 -0.026 0.000 1.631 106 E HA 0.009 4.352 4.350 -0.011 0.000 0.211 106 E C -0.879 175.710 176.600 -0.019 0.000 1.030 106 E CA 0.091 56.481 56.400 -0.016 0.000 1.203 106 E CB 0.579 30.273 29.700 -0.010 0.000 4.325 106 E HN 0.466 8.805 8.360 -0.034 0.000 0.835 107 S N 0.957 116.639 115.700 -0.029 0.000 2.811 107 S HA 0.280 4.738 4.470 -0.020 0.000 0.311 107 S C -0.490 174.089 174.600 -0.035 0.000 1.152 107 S CA -0.472 57.711 58.200 -0.027 0.000 0.864 107 S CB 1.485 64.669 63.200 -0.027 0.000 1.226 107 S HN -0.607 7.679 8.310 -0.040 0.000 0.541 108 S N 0.845 116.526 115.700 -0.031 0.000 2.825 108 S HA 0.250 4.695 4.470 -0.042 0.000 0.242 108 S C -0.943 173.637 174.600 -0.032 0.000 0.980 108 S CA 0.197 58.377 58.200 -0.034 0.000 1.107 108 S CB 0.470 63.655 63.200 -0.026 0.000 1.172 108 S HN 0.108 8.403 8.310 -0.025 0.000 0.483 109 V N 0.379 120.273 119.914 -0.035 0.000 2.270 109 V HA 0.124 4.230 4.120 -0.024 0.000 0.263 109 V C -1.220 174.852 176.094 -0.037 0.000 1.066 109 V CA -0.657 61.625 62.300 -0.029 0.000 0.857 109 V CB -1.031 30.779 31.823 -0.022 0.000 1.099 109 V HN -0.293 7.873 8.190 -0.039 0.000 0.476 110 L N 4.986 126.187 121.223 -0.037 0.000 2.737 110 L HA 0.098 4.404 4.340 -0.057 0.000 0.236 110 L C -0.731 176.119 176.870 -0.033 0.000 1.219 110 L CA -0.214 54.599 54.840 -0.044 0.000 1.021 110 L CB -0.504 41.529 42.059 -0.044 0.000 1.291 110 L HN 0.144 8.355 8.230 -0.032 0.000 0.470 111 A N -0.971 121.834 122.820 -0.024 0.000 3.317 111 A HA 0.319 4.629 4.320 -0.017 0.000 0.307 111 A C 0.019 177.596 177.584 -0.011 0.000 1.003 111 A CA -0.147 51.880 52.037 -0.016 0.000 0.882 111 A CB 0.578 19.570 19.000 -0.014 0.000 1.136 111 A HN -0.413 7.615 8.150 -0.024 0.108 0.488 112 T N 0.431 114.979 114.554 -0.009 0.000 3.067 112 T HA -0.190 4.160 4.350 -0.000 0.000 0.261 112 T C 0.794 175.496 174.700 0.004 0.000 1.110 112 T CA 1.299 63.399 62.100 -0.000 0.000 1.113 112 T CB 0.137 69.008 68.868 0.005 0.000 0.917 112 T HN 0.135 8.366 8.240 -0.014 0.000 0.499 113 S N 1.517 117.218 115.700 0.002 0.000 2.356 113 S HA -0.192 4.282 4.470 0.007 0.000 0.223 113 S C 0.979 175.580 174.600 0.002 0.000 1.032 113 S CA 2.272 60.474 58.200 0.004 0.000 1.005 113 S CB -0.157 63.044 63.200 0.002 0.000 0.867 113 S HN 0.138 8.408 8.310 -0.002 0.038 0.449 114 T N -1.247 113.307 114.554 0.000 0.000 4.508 114 T HA -0.128 4.222 4.350 0.001 0.000 0.232 114 T C -0.895 173.805 174.700 0.001 0.000 1.027 114 T CA -0.543 61.557 62.100 -0.000 0.000 0.999 114 T CB -1.251 67.616 68.868 -0.002 0.000 1.402 114 T HN -0.247 7.992 8.240 -0.002 0.000 1.003 115 A N 3.345 126.167 122.820 0.003 0.000 2.344 115 A HA 0.316 4.637 4.320 0.002 0.000 0.307 115 A C 0.089 177.675 177.584 0.004 0.000 1.151 115 A CA -1.340 50.699 52.037 0.003 0.000 0.842 115 A CB 1.746 20.749 19.000 0.006 0.000 1.350 115 A HN 0.173 8.260 8.150 0.003 0.065 0.459 116 V N -1.044 118.872 119.914 0.004 0.000 3.026 116 V HA -0.166 3.956 4.120 0.003 0.000 0.265 116 V C -1.074 175.022 176.094 0.004 0.000 1.121 116 V CA 1.343 63.645 62.300 0.004 0.000 1.142 116 V CB 0.461 32.287 31.823 0.004 0.000 0.730 116 V HN 0.152 8.344 8.190 0.004 0.000 0.503 117 S N -1.932 113.772 115.700 0.005 0.000 2.525 117 S HA 0.002 4.476 4.470 0.005 0.000 0.278 117 S C -0.889 173.714 174.600 0.006 0.000 1.234 117 S CA -0.291 57.913 58.200 0.006 0.000 1.058 117 S CB 0.896 64.101 63.200 0.008 0.000 0.983 117 S HN -0.584 7.667 8.310 0.006 0.063 0.495 118 E N -0.977 119.226 120.200 0.005 0.000 3.923 118 E HA 0.153 4.506 4.350 0.005 0.000 0.169 118 E C -0.731 175.872 176.600 0.004 0.000 1.035 118 E CA -0.379 56.024 56.400 0.005 0.000 1.513 118 E CB -0.479 29.223 29.700 0.004 0.000 1.154 118 E HN 0.275 8.638 8.360 0.005 0.000 0.396 119 Q N 0.000 119.803 119.800 0.005 0.000 2.315 119 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 119 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 119 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 119 Q HN 0.000 8.273 8.270 0.005 0.000 0.481