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 1e5g_37_A DATA FIRST_RESID 7 DATA SEQUENCE RRcPSPRDID NGQLDIGGVD FGSSITYScN SGYHLIGESK SYcELGSTGS DATA SEQUENCE MVWNPEAPIc ESVKcQSPPS ISNGRHNGYE DFYTDGSVVT YScNSGYSLI DATA SEQUENCE GNSGVLcSGG EWSDPPTcQI 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 7 R HA 0.000 4.350 4.340 0.017 0.000 0.208 7 R C 0.000 176.310 176.300 0.016 0.000 0.893 7 R CA 0.000 56.107 56.100 0.011 0.000 0.921 7 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 8 R N 1.186 121.699 120.500 0.022 0.000 2.573 8 R HA 0.329 4.733 4.340 0.027 -0.048 0.272 8 R C 0.248 176.556 176.300 0.014 0.000 1.009 8 R CA -0.845 55.275 56.100 0.032 0.000 1.059 8 R CB 1.144 31.487 30.300 0.071 0.000 1.112 8 R HN 0.177 8.462 8.270 0.025 0.000 0.517 9 c N 1.925 120.520 118.600 -0.009 0.000 2.713 9 c HA 0.019 4.542 4.570 -0.078 0.000 0.330 9 c C -1.148 173.093 174.090 0.252 0.000 1.416 9 c CA -0.961 55.366 56.329 -0.004 0.000 2.351 9 c CB -1.902 40.334 42.510 -0.457 0.000 2.388 9 c HN 0.094 8.309 8.230 -0.025 0.000 0.729 10 P HA 0.129 4.658 4.420 0.182 0.000 0.284 10 P C -1.006 176.477 177.300 0.305 0.000 1.292 10 P CA -1.270 61.994 63.100 0.273 0.000 0.800 10 P CB 0.803 32.620 31.700 0.194 0.000 1.188 11 S N -0.568 115.207 115.700 0.126 0.000 2.714 11 S HA -0.139 4.337 4.470 0.010 0.000 0.318 11 S C -1.259 173.273 174.600 -0.113 0.000 1.219 11 S CA -0.732 57.476 58.200 0.013 0.000 1.175 11 S CB -0.396 62.801 63.200 -0.005 0.000 0.961 11 S HN 0.167 8.538 8.310 0.102 0.000 0.518 12 P HA -0.197 3.502 4.420 -1.201 0.000 0.270 12 P C -0.357 176.732 177.300 -0.352 0.000 1.216 12 P CA -0.002 62.626 63.100 -0.787 0.000 0.788 12 P CB 0.757 31.807 31.700 -1.083 0.000 0.883 13 R N 1.032 121.381 120.500 -0.251 0.000 3.064 13 R HA -0.256 4.050 4.340 -0.057 0.000 0.280 13 R C -0.825 175.474 176.300 -0.002 0.000 1.182 13 R CA 0.753 56.818 56.100 -0.059 0.000 1.155 13 R CB 0.445 30.744 30.300 -0.000 0.000 1.112 13 R HN 0.022 8.237 8.270 -0.340 -0.149 0.564 14 D N -3.562 116.879 120.400 0.070 0.000 2.744 14 D HA 0.260 4.905 4.640 0.008 0.000 0.304 14 D C -1.506 174.899 176.300 0.175 0.000 1.179 14 D CA -1.251 52.791 54.000 0.069 0.000 1.024 14 D CB 2.239 43.030 40.800 -0.016 0.000 1.453 14 D HN 0.000 8.404 8.370 0.056 0.000 0.529 15 I N -0.996 119.640 120.570 0.111 0.000 2.752 15 I HA 0.229 4.455 4.170 0.093 0.000 0.295 15 I C -1.155 174.984 176.117 0.037 0.000 1.219 15 I CA -0.482 60.884 61.300 0.110 0.000 1.030 15 I CB 2.600 40.724 38.000 0.206 0.000 1.259 15 I HN 0.220 8.449 8.210 0.031 0.000 0.423 16 D N 6.015 126.433 120.400 0.031 0.000 2.084 16 D HA -0.163 4.477 4.640 -0.001 0.000 0.199 16 D C -0.066 176.230 176.300 -0.005 0.000 0.981 16 D CA 2.064 56.071 54.000 0.011 0.000 0.841 16 D CB 0.467 41.280 40.800 0.022 0.000 0.997 16 D HN 0.496 8.889 8.370 0.039 0.000 0.454 17 N N -0.307 118.403 118.700 0.017 0.000 2.389 17 N HA 0.107 4.779 4.740 -0.113 0.000 0.237 17 N C -1.307 174.179 175.510 -0.041 0.000 1.148 17 N CA -0.212 52.819 53.050 -0.033 0.000 0.854 17 N CB 0.033 38.585 38.487 0.108 0.000 1.115 17 N HN 0.226 8.635 8.380 0.050 0.000 0.492 18 G N -1.639 107.150 108.800 -0.018 0.000 2.727 18 G HA2 0.468 nan 3.960 nan 0.000 0.289 18 G HA3 0.468 nan 3.960 nan 0.000 0.289 18 G C -2.486 172.385 174.900 -0.048 0.000 1.418 18 G CA -0.268 44.827 45.100 -0.009 0.000 0.818 18 G HN -0.925 7.252 8.290 -0.012 0.106 0.486 19 Q N -1.370 118.386 119.800 -0.073 0.000 2.305 19 Q HA 0.295 4.553 4.340 -0.136 0.000 0.271 19 Q C -1.172 174.694 176.000 -0.224 0.000 1.046 19 Q CA -0.974 54.750 55.803 -0.131 0.000 0.798 19 Q CB 3.162 31.838 28.738 -0.102 0.000 1.286 19 Q HN 0.676 8.787 8.270 -0.049 0.130 0.435 20 L N 3.473 124.488 121.223 -0.345 0.000 2.439 20 L HA 0.194 4.265 4.340 -0.694 -0.148 0.261 20 L C 0.622 177.310 176.870 -0.304 0.000 1.153 20 L CA -0.156 54.366 54.840 -0.529 0.000 0.808 20 L CB 0.831 42.474 42.059 -0.694 0.000 1.126 20 L HN 0.531 8.584 8.230 -0.295 0.000 0.460 21 D N 2.319 122.558 120.400 -0.270 0.000 2.441 21 D HA 0.170 4.735 4.640 -0.126 0.000 0.287 21 D C -0.892 175.344 176.300 -0.107 0.000 1.198 21 D CA -0.938 52.977 54.000 -0.141 0.000 0.894 21 D CB 0.639 41.390 40.800 -0.082 0.000 1.070 21 D HN 0.213 8.292 8.370 -0.346 0.083 0.499 22 I N 2.220 122.720 120.570 -0.118 0.000 2.574 22 I HA -0.163 3.972 4.170 -0.059 0.000 0.291 22 I C 0.666 176.787 176.117 0.007 0.000 1.131 22 I CA 1.038 62.300 61.300 -0.064 0.000 1.352 22 I CB -0.679 37.270 38.000 -0.084 0.000 1.431 22 I HN 0.080 8.204 8.210 -0.143 0.000 0.543 23 G N 5.931 114.761 108.800 0.050 0.000 3.371 23 G HA2 0.102 nan 3.960 nan 0.000 0.248 23 G HA3 0.102 nan 3.960 nan 0.000 0.248 23 G C -0.913 174.043 174.900 0.094 0.000 1.161 23 G CA -0.422 44.715 45.100 0.062 0.000 0.796 23 G HN 0.251 8.582 8.290 0.067 0.000 0.539 24 G N -2.331 106.552 108.800 0.137 0.000 2.282 24 G HA2 -0.113 nan 3.960 nan 0.000 0.274 24 G HA3 -0.113 nan 3.960 nan 0.000 0.274 24 G C -1.676 173.407 174.900 0.305 0.000 1.718 24 G CA -0.305 44.895 45.100 0.166 0.000 0.927 24 G HN -0.910 7.372 8.290 0.138 0.091 0.733 25 V N -4.372 115.708 119.914 0.277 0.000 2.915 25 V HA 0.532 5.062 4.120 0.683 0.000 0.364 25 V C -1.976 174.202 176.094 0.140 0.000 1.354 25 V CA -2.031 60.508 62.300 0.399 0.000 1.213 25 V CB -0.236 31.857 31.823 0.450 0.000 1.268 25 V HN 0.187 8.489 8.190 0.186 0.000 0.557 26 D N -0.813 119.632 120.400 0.076 0.000 2.181 26 D HA 0.050 4.720 4.640 0.051 0.000 0.248 26 D C -1.402 174.916 176.300 0.029 0.000 1.020 26 D CA -1.879 52.148 54.000 0.045 0.000 0.891 26 D CB 2.092 42.921 40.800 0.049 0.000 1.187 26 D HN -0.813 7.554 8.370 0.101 0.064 0.443 27 F N 4.946 124.820 119.950 -0.128 0.000 2.390 27 F HA -0.525 3.984 4.527 -0.219 -0.113 0.339 27 F C 0.580 176.319 175.800 -0.101 0.000 1.161 27 F CA -0.029 57.884 58.000 -0.145 0.000 0.940 27 F CB -1.363 37.574 39.000 -0.105 0.000 1.022 27 F HN -0.159 8.246 8.300 0.176 0.000 0.572 28 G N 5.327 114.053 108.800 -0.123 0.000 2.370 28 G HA2 -0.271 nan 3.960 nan 0.000 0.174 28 G HA3 -0.271 nan 3.960 nan 0.000 0.174 28 G C -1.132 173.725 174.900 -0.072 0.000 1.002 28 G CA -0.265 44.701 45.100 -0.223 0.000 0.730 28 G HN 0.239 8.525 8.290 -0.007 0.000 0.497 29 S N 0.790 116.484 115.700 -0.010 0.000 2.646 29 S HA 0.112 4.620 4.470 0.064 0.000 0.273 29 S C -1.144 173.571 174.600 0.192 0.000 1.168 29 S CA -0.664 57.585 58.200 0.082 0.000 1.013 29 S CB 1.445 64.719 63.200 0.123 0.000 1.098 29 S HN 0.125 8.322 8.310 -0.038 0.090 0.544 30 S N -2.732 113.141 115.700 0.287 0.000 2.547 30 S HA 0.774 5.707 4.470 0.544 -0.136 0.270 30 S C -1.445 173.360 174.600 0.342 0.000 1.150 30 S CA -0.540 57.908 58.200 0.413 0.000 0.850 30 S CB 3.294 66.744 63.200 0.417 0.000 1.118 30 S HN -0.102 8.351 8.310 0.237 0.000 0.461 31 I N -2.334 118.421 120.570 0.307 0.000 2.910 31 I HA 0.480 4.826 4.170 0.090 -0.122 0.310 31 I C 0.122 176.302 176.117 0.105 0.000 1.043 31 I CA -2.330 59.042 61.300 0.121 0.000 1.053 31 I CB 3.499 41.468 38.000 -0.051 0.000 1.242 31 I HN 0.969 9.250 8.210 0.352 0.141 0.452 32 T N 2.534 117.092 114.554 0.006 0.000 2.809 32 T HA 0.548 5.127 4.350 0.119 -0.158 0.284 32 T C -0.770 173.896 174.700 -0.056 0.000 0.992 32 T CA -0.840 61.281 62.100 0.036 0.000 0.957 32 T CB 0.715 69.599 68.868 0.026 0.000 0.942 32 T HN 0.033 8.116 8.240 -0.075 0.112 0.439 33 Y N 6.551 126.828 120.300 -0.039 0.000 2.323 33 Y HA -0.029 4.485 4.550 -0.059 0.000 0.331 33 Y C -0.404 175.478 175.900 -0.029 0.000 1.092 33 Y CA 0.254 58.324 58.100 -0.049 0.000 1.150 33 Y CB 2.191 40.614 38.460 -0.063 0.000 1.200 33 Y HN 1.119 9.413 8.280 0.281 0.155 0.472 34 S N 0.458 116.199 115.700 0.069 0.000 2.588 34 S HA 0.184 4.696 4.470 0.071 0.000 0.275 34 S C -1.473 173.153 174.600 0.043 0.000 1.130 34 S CA -1.311 56.918 58.200 0.049 0.000 0.855 34 S CB 2.734 65.941 63.200 0.010 0.000 1.116 34 S HN 0.070 8.378 8.310 -0.002 0.000 0.472 35 c N 2.222 120.853 118.600 0.052 0.000 2.563 35 c HA 0.175 4.893 4.570 0.058 -0.113 0.358 35 c C 1.272 175.349 174.090 -0.021 0.000 1.336 35 c CA 0.533 56.895 56.329 0.054 0.000 2.454 35 c CB 0.864 43.461 42.510 0.145 0.000 2.448 35 c HN 0.593 8.859 8.230 0.060 0.000 0.670 36 N N 2.886 121.516 118.700 -0.117 0.000 2.030 36 N HA -0.223 4.442 4.740 -0.125 0.000 0.194 36 N C -0.212 175.215 175.510 -0.138 0.000 1.074 36 N CA 2.552 55.494 53.050 -0.180 0.000 0.860 36 N CB 1.027 39.316 38.487 -0.331 0.000 1.055 36 N HN 0.817 9.034 8.380 -0.150 0.073 0.429 37 S N -1.763 113.822 115.700 -0.192 0.000 2.562 37 S HA 0.190 4.647 4.470 -0.022 0.000 0.274 37 S C -0.296 174.318 174.600 0.023 0.000 1.160 37 S CA -0.098 58.060 58.200 -0.070 0.000 0.933 37 S CB 1.656 64.813 63.200 -0.072 0.000 1.100 37 S HN -0.072 8.002 8.310 -0.394 0.000 0.468 38 G N 3.766 112.626 108.800 0.099 0.000 2.203 38 G HA2 -0.333 nan 3.960 nan 0.000 0.263 38 G HA3 -0.333 nan 3.960 nan 0.000 0.263 38 G C -1.668 173.442 174.900 0.350 0.000 1.012 38 G CA 0.436 45.635 45.100 0.165 0.000 0.749 38 G HN 0.338 8.667 8.290 0.065 0.000 0.512 39 Y N -1.992 118.328 120.300 0.034 0.000 2.654 39 Y HA 0.394 5.051 4.550 0.087 -0.055 0.327 39 Y C -0.410 175.576 175.900 0.143 0.000 1.122 39 Y CA -2.843 55.307 58.100 0.083 0.000 1.227 39 Y CB 3.689 42.190 38.460 0.068 0.000 1.370 39 Y HN -0.771 7.651 8.280 0.297 0.036 0.528 40 H N -1.682 117.437 119.070 0.083 0.000 3.013 40 H HA 0.384 4.972 4.556 0.052 0.000 0.326 40 H C -1.742 173.611 175.328 0.042 0.000 0.973 40 H CA -1.893 54.175 56.048 0.034 0.000 1.369 40 H CB 1.448 31.194 29.762 -0.027 0.000 1.598 40 H HN 0.567 9.070 8.280 0.371 0.000 0.518 41 L N 5.084 126.286 121.223 -0.035 0.000 2.361 41 L HA 0.036 4.486 4.340 -0.117 -0.181 0.278 41 L C -1.416 175.364 176.870 -0.149 0.000 1.113 41 L CA -0.307 54.479 54.840 -0.089 0.000 0.849 41 L CB 0.686 42.750 42.059 0.009 0.000 1.155 41 L HN 0.257 8.521 8.230 0.057 0.000 0.452 42 I N 3.533 123.978 120.570 -0.208 0.000 2.577 42 I HA 0.243 4.341 4.170 -0.119 0.000 0.305 42 I C 0.372 176.437 176.117 -0.086 0.000 0.986 42 I CA -1.351 59.856 61.300 -0.155 0.000 1.189 42 I CB 0.418 38.305 38.000 -0.187 0.000 1.355 42 I HN -0.776 7.166 8.210 -0.221 0.136 0.476 43 G N 4.049 112.818 108.800 -0.053 0.000 2.498 43 G HA2 -0.336 nan 3.960 nan 0.000 0.251 43 G HA3 -0.336 nan 3.960 nan 0.000 0.251 43 G C -0.870 174.014 174.900 -0.026 0.000 1.170 43 G CA 0.206 45.283 45.100 -0.039 0.000 0.944 43 G HN 0.071 8.335 8.290 -0.042 0.000 0.567 44 E N 1.669 121.846 120.200 -0.038 0.000 2.622 44 E HA 0.104 4.461 4.350 0.013 0.000 0.255 44 E C -0.914 175.673 176.600 -0.022 0.000 1.313 44 E CA -0.518 55.869 56.400 -0.020 0.000 1.011 44 E CB 1.261 30.938 29.700 -0.038 0.000 1.173 44 E HN 0.267 8.592 8.360 -0.058 0.000 0.601 45 S N -5.080 110.628 115.700 0.014 0.000 3.041 45 S HA 0.160 4.680 4.470 0.084 0.000 0.244 45 S C -1.038 173.642 174.600 0.133 0.000 0.837 45 S CA -0.042 58.204 58.200 0.076 0.000 1.206 45 S CB 1.487 64.736 63.200 0.082 0.000 1.218 45 S HN 0.284 8.612 8.310 0.030 0.000 0.591 46 K N 0.776 121.211 120.400 0.058 0.000 2.525 46 K HA 0.369 4.967 4.320 0.174 -0.174 0.254 46 K C -1.590 174.851 176.600 -0.265 0.000 0.934 46 K CA -0.606 55.718 56.287 0.062 0.000 0.802 46 K CB 4.362 36.985 32.500 0.204 0.000 1.295 46 K HN -0.521 7.712 8.250 -0.028 0.000 0.433 47 S N 1.964 117.596 115.700 -0.114 0.000 2.549 47 S HA 0.335 4.749 4.470 -0.477 -0.230 0.297 47 S C -1.652 172.928 174.600 -0.034 0.000 1.115 47 S CA -2.073 56.017 58.200 -0.182 0.000 1.059 47 S CB 1.906 65.206 63.200 0.166 0.000 1.046 47 S HN 0.325 8.567 8.310 0.109 0.134 0.506 48 Y N 1.257 121.778 120.300 0.367 0.000 2.326 48 Y HA 0.277 5.111 4.550 0.263 -0.126 0.331 48 Y C -0.155 175.808 175.900 0.105 0.000 0.962 48 Y CA -2.447 55.799 58.100 0.243 0.000 1.167 48 Y CB 1.134 39.668 38.460 0.123 0.000 1.148 48 Y HN -0.645 7.481 8.280 -0.143 0.068 0.463 49 c N 7.406 125.963 118.600 -0.071 0.000 2.573 49 c HA 0.221 4.215 4.570 -1.189 -0.137 0.369 49 c C -0.803 173.202 174.090 -0.142 0.000 1.205 49 c CA -0.156 55.750 56.329 -0.706 0.000 1.535 49 c CB -2.274 39.620 42.510 -1.027 0.000 2.159 49 c HN 0.611 8.799 8.230 0.102 0.104 0.558 50 E N 6.801 126.966 120.200 -0.057 0.000 2.447 50 E HA 0.321 5.012 4.350 0.567 0.000 0.251 50 E C -1.885 174.682 176.600 -0.055 0.000 0.910 50 E CA -1.484 55.038 56.400 0.203 0.000 0.841 50 E CB 4.620 34.434 29.700 0.191 0.000 1.403 50 E HN -0.247 8.013 8.360 -0.167 0.000 0.400 51 L N -3.217 117.954 121.223 -0.087 0.000 2.360 51 L HA 0.659 4.858 4.340 -0.457 -0.134 0.271 51 L C -0.063 176.729 176.870 -0.130 0.000 1.057 51 L CA -0.733 53.909 54.840 -0.330 0.000 0.803 51 L CB 1.709 43.488 42.059 -0.467 0.000 1.207 51 L HN 0.149 8.502 8.230 0.205 0.000 0.445 52 G N 0.389 109.108 108.800 -0.134 0.000 2.913 52 G HA2 -0.048 nan 3.960 nan 0.000 0.145 52 G HA3 -0.048 nan 3.960 nan 0.000 0.145 52 G C -0.229 174.645 174.900 -0.043 0.000 1.801 52 G CA 0.487 45.548 45.100 -0.065 0.000 1.033 52 G HN -0.159 7.878 8.290 -0.186 0.141 0.495 53 S N -2.525 113.154 115.700 -0.035 0.000 2.564 53 S HA -0.007 4.454 4.470 -0.016 0.000 0.231 53 S C 0.601 175.184 174.600 -0.028 0.000 1.067 53 S CA 0.899 59.086 58.200 -0.022 0.000 0.908 53 S CB 0.539 63.732 63.200 -0.011 0.000 0.809 53 S HN -0.332 7.956 8.310 -0.037 0.000 0.491 54 T N -2.444 112.089 114.554 -0.036 0.000 3.287 54 T HA 0.244 4.577 4.350 -0.027 0.000 0.253 54 T C 0.140 174.808 174.700 -0.052 0.000 0.975 54 T CA -0.289 61.790 62.100 -0.035 0.000 0.912 54 T CB 0.073 68.924 68.868 -0.029 0.000 1.071 54 T HN -0.047 8.170 8.240 -0.039 0.000 0.578 55 G N 0.215 108.973 108.800 -0.071 0.000 2.176 55 G HA2 -0.267 nan 3.960 nan 0.000 0.252 55 G HA3 -0.267 nan 3.960 nan 0.000 0.252 55 G C -0.821 173.992 174.900 -0.144 0.000 1.024 55 G CA 0.149 45.187 45.100 -0.103 0.000 0.755 55 G HN 0.246 8.401 8.290 -0.064 0.097 0.507 56 S N -0.612 115.004 115.700 -0.139 0.000 2.566 56 S HA 0.365 4.754 4.470 -0.136 0.000 0.277 56 S C -0.443 174.023 174.600 -0.223 0.000 1.150 56 S CA -1.468 56.645 58.200 -0.145 0.000 1.032 56 S CB 0.737 63.884 63.200 -0.089 0.000 1.157 56 S HN -0.338 7.876 8.310 -0.115 0.028 0.507 57 M N 0.898 120.389 119.600 -0.180 0.000 2.456 57 M HA 0.264 4.543 4.480 -0.336 0.000 0.324 57 M C -0.869 175.343 176.300 -0.146 0.000 1.124 57 M CA -0.962 54.204 55.300 -0.224 0.000 0.959 57 M CB 1.771 34.257 32.600 -0.191 0.000 1.692 57 M HN -0.009 8.207 8.290 -0.123 0.000 0.444 58 V N -3.774 116.026 119.914 -0.189 0.000 3.253 58 V HA 0.517 4.647 4.120 0.017 0.000 0.300 58 V C -2.856 173.142 176.094 -0.160 0.000 1.398 58 V CA -1.844 60.411 62.300 -0.076 0.000 1.067 58 V CB 3.469 35.285 31.823 -0.012 0.000 1.102 58 V HN 0.463 8.485 8.190 -0.281 0.000 0.455 59 W N -0.909 120.411 121.300 0.033 0.000 2.538 59 W HA 0.355 5.187 4.660 0.074 -0.127 0.322 59 W C -0.594 175.935 176.519 0.016 0.000 1.028 59 W CA -1.401 55.969 57.345 0.042 0.000 1.228 59 W CB 2.485 31.965 29.460 0.034 0.000 1.356 59 W HN -0.010 8.328 8.180 0.264 0.000 0.452 60 N N 5.066 123.921 118.700 0.259 0.000 2.371 60 N HA 0.028 4.843 4.740 0.126 0.000 0.243 60 N C -1.999 173.484 175.510 -0.045 0.000 1.287 60 N CA -0.028 53.098 53.050 0.126 0.000 0.911 60 N CB 0.529 39.174 38.487 0.263 0.000 1.142 60 N HN 0.775 9.178 8.380 0.282 0.146 0.451 61 P HA -0.259 4.077 4.420 -0.140 0.000 0.220 61 P C -1.044 176.077 177.300 -0.299 0.000 1.000 61 P CA 1.334 64.316 63.100 -0.197 0.000 0.905 61 P CB -0.745 30.837 31.700 -0.197 0.000 0.858 62 E N 5.240 125.259 120.200 -0.301 0.000 2.156 62 E HA -0.153 4.025 4.350 -0.288 0.000 0.225 62 E C -0.870 174.843 176.600 -1.479 0.000 0.906 62 E CA 1.523 57.618 56.400 -0.509 0.000 0.988 62 E CB 1.014 30.600 29.700 -0.190 0.000 1.151 62 E HN 0.222 8.458 8.360 -0.207 0.000 0.504 63 A N -0.194 122.013 122.820 -1.023 0.000 2.350 63 A HA 0.194 3.518 4.320 -1.660 0.000 0.293 63 A C -1.689 175.602 177.584 -0.487 0.000 1.231 63 A CA -1.488 50.011 52.037 -0.898 0.000 0.883 63 A CB -0.631 18.218 19.000 -0.250 0.000 1.133 63 A HN 0.058 7.892 8.150 -0.526 0.000 0.533 64 P HA 0.009 4.312 4.420 -0.195 0.000 0.341 64 P C -1.071 176.158 177.300 -0.119 0.000 1.332 64 P CA -0.844 62.131 63.100 -0.207 0.000 0.769 64 P CB 1.277 32.887 31.700 -0.150 0.000 1.726 65 I N -3.646 116.868 120.570 -0.094 0.000 2.934 65 I HA 0.075 4.207 4.170 -0.062 0.000 0.315 65 I C -1.047 175.024 176.117 -0.077 0.000 0.997 65 I CA -1.723 59.526 61.300 -0.084 0.000 1.184 65 I CB 0.584 38.519 38.000 -0.108 0.000 1.400 65 I HN 0.168 8.319 8.210 -0.098 0.000 0.549 66 c N 0.652 119.216 118.600 -0.061 0.000 3.146 66 c HA 0.180 4.881 4.570 -0.076 -0.177 0.405 66 c C -1.334 172.776 174.090 0.034 0.000 1.012 66 c CA -0.534 55.797 56.329 0.004 0.000 1.217 66 c CB 1.751 44.336 42.510 0.125 0.000 1.599 66 c HN 0.190 8.387 8.230 -0.055 0.000 0.567 67 E N 2.853 123.036 120.200 -0.027 0.000 2.433 67 E HA 0.321 4.591 4.350 -0.134 0.000 0.278 67 E C -2.528 173.573 176.600 -0.830 0.000 0.976 67 E CA -0.762 55.528 56.400 -0.184 0.000 0.793 67 E CB 4.880 34.589 29.700 0.015 0.000 1.311 67 E HN 0.088 8.427 8.360 -0.034 0.000 0.460 68 S N 1.068 116.064 115.700 -1.173 0.000 2.465 68 S HA 0.107 3.240 4.470 -2.228 0.000 0.279 68 S C 0.117 174.402 174.600 -0.524 0.000 1.201 68 S CA -0.451 56.937 58.200 -1.353 0.000 1.053 68 S CB 0.355 63.106 63.200 -0.748 0.000 0.953 68 S HN 0.098 8.008 8.310 -0.666 0.000 0.488 69 V N 0.582 120.263 119.914 -0.389 0.000 2.797 69 V HA -0.216 3.602 4.120 -0.502 0.000 0.264 69 V C -0.340 175.568 176.094 -0.311 0.000 0.949 69 V CA 0.535 62.627 62.300 -0.347 0.000 1.166 69 V CB -2.096 29.595 31.823 -0.220 0.000 0.901 69 V HN -0.143 7.846 8.190 -0.334 0.000 0.464 70 K N 4.222 124.412 120.400 -0.349 0.000 2.118 70 K HA 0.655 4.956 4.320 -0.243 -0.128 0.254 70 K C -0.641 175.744 176.600 -0.359 0.000 0.961 70 K CA -1.534 54.567 56.287 -0.310 0.000 0.876 70 K CB 2.836 35.155 32.500 -0.301 0.000 1.077 70 K HN -0.664 7.342 8.250 -0.407 0.000 0.440 71 c N 2.435 120.851 118.600 -0.307 0.000 2.498 71 c HA 0.302 4.818 4.570 -0.276 -0.112 0.316 71 c C -0.299 173.832 174.090 0.068 0.000 1.209 71 c CA -1.172 54.977 56.329 -0.301 0.000 1.518 71 c CB 0.479 42.493 42.510 -0.827 0.000 2.147 71 c HN 0.875 8.813 8.230 -0.216 0.162 0.483 72 Q N 1.125 121.022 119.800 0.161 0.000 2.700 72 Q HA -0.111 4.536 4.340 0.316 -0.118 0.191 72 Q C 0.958 177.298 176.000 0.566 0.000 1.134 72 Q CA 0.602 56.603 55.803 0.329 0.000 1.193 72 Q CB 1.145 29.994 28.738 0.186 0.000 1.250 72 Q HN 0.229 8.518 8.270 0.032 0.000 0.670 73 S N 0.120 116.042 115.700 0.369 0.000 2.673 73 S HA -0.199 4.402 4.470 0.219 0.000 0.308 73 S C -1.389 172.940 174.600 -0.451 0.000 1.246 73 S CA -1.075 57.178 58.200 0.089 0.000 1.077 73 S CB 0.034 63.325 63.200 0.151 0.000 0.814 73 S HN 0.355 8.867 8.310 0.338 0.000 0.503 74 P HA -0.012 2.607 4.420 -3.002 0.000 0.267 74 P C -2.256 174.418 177.300 -1.042 0.000 1.195 74 P CA -0.573 61.352 63.100 -1.957 0.000 0.773 74 P CB -0.485 29.986 31.700 -2.049 0.000 0.837 75 P HA -0.162 4.209 4.420 -0.081 0.000 0.267 75 P C -1.168 176.190 177.300 0.098 0.000 1.195 75 P CA 0.784 63.822 63.100 -0.104 0.000 0.773 75 P CB 0.765 32.437 31.700 -0.046 0.000 0.837 76 S N -0.453 115.309 115.700 0.103 0.000 2.543 76 S HA 0.141 4.717 4.470 0.177 0.000 0.299 76 S C 0.344 175.002 174.600 0.096 0.000 1.125 76 S CA -1.556 56.719 58.200 0.125 0.000 1.098 76 S CB -0.515 62.725 63.200 0.067 0.000 1.063 76 S HN -0.002 8.340 8.310 0.052 0.000 0.493 77 I N 1.265 121.936 120.570 0.168 0.000 3.327 77 I HA 0.123 4.314 4.170 0.034 0.000 0.280 77 I C -0.706 175.415 176.117 0.007 0.000 1.207 77 I CA -0.443 60.904 61.300 0.080 0.000 1.280 77 I CB 0.948 39.015 38.000 0.111 0.000 1.417 77 I HN -0.693 7.716 8.210 0.331 0.000 0.639 78 S N 1.761 117.433 115.700 -0.047 0.000 2.499 78 S HA 0.079 4.505 4.470 -0.074 0.000 0.279 78 S C -0.460 174.036 174.600 -0.173 0.000 1.219 78 S CA 0.084 58.225 58.200 -0.098 0.000 1.062 78 S CB 0.683 63.814 63.200 -0.115 0.000 0.978 78 S HN 0.166 8.444 8.310 -0.052 0.000 0.489 79 N N -2.489 116.110 118.700 -0.168 0.000 2.776 79 N HA -0.385 4.420 4.740 -0.089 -0.118 0.250 79 N C -1.236 174.230 175.510 -0.074 0.000 1.112 79 N CA 0.840 53.767 53.050 -0.206 0.000 0.733 79 N CB -0.937 37.087 38.487 -0.773 0.000 1.097 79 N HN 0.482 8.794 8.380 -0.114 0.000 0.558 80 G N -3.900 104.875 108.800 -0.043 0.000 2.495 80 G HA2 0.485 nan 3.960 nan 0.000 0.294 80 G HA3 0.485 nan 3.960 nan 0.000 0.294 80 G C -2.483 172.383 174.900 -0.057 0.000 1.397 80 G CA 0.261 45.356 45.100 -0.009 0.000 0.790 80 G HN -0.854 7.375 8.290 -0.055 0.028 0.486 81 R N -3.256 117.166 120.500 -0.129 0.000 3.015 81 R HA 0.507 4.631 4.340 -0.360 0.000 0.258 81 R C -2.063 173.848 176.300 -0.650 0.000 1.172 81 R CA -2.128 53.742 56.100 -0.383 0.000 1.003 81 R CB 3.930 33.977 30.300 -0.422 0.000 1.326 81 R HN 0.842 8.928 8.270 -0.082 0.135 0.449 82 H N -1.732 116.901 119.070 -0.727 0.000 2.834 82 H HA 0.554 4.701 4.556 -0.914 -0.140 0.369 82 H C -1.354 173.700 175.328 -0.456 0.000 1.174 82 H CA -2.024 53.491 56.048 -0.888 0.000 1.165 82 H CB 2.632 31.633 29.762 -1.268 0.000 1.820 82 H HN -0.018 7.450 8.280 -1.353 0.000 0.558 83 N N 0.939 119.503 118.700 -0.225 0.000 2.297 83 N HA -0.013 4.584 4.740 -0.237 0.000 0.204 83 N C 0.029 175.421 175.510 -0.197 0.000 1.036 83 N CA -0.206 52.710 53.050 -0.223 0.000 0.991 83 N CB 0.683 39.041 38.487 -0.216 0.000 1.198 83 N HN 0.065 8.320 8.380 -0.208 0.000 0.515 84 G N -0.973 107.711 108.800 -0.193 0.000 2.967 84 G HA2 -0.297 nan 3.960 nan 0.000 0.684 84 G HA3 -0.297 nan 3.960 nan 0.000 0.684 84 G C -0.333 174.439 174.900 -0.213 0.000 1.596 84 G CA 0.516 45.640 45.100 0.041 0.000 1.102 84 G HN 0.014 8.195 8.290 -0.181 0.000 0.596 85 Y N 0.452 120.880 120.300 0.212 0.000 2.589 85 Y HA 0.129 4.729 4.550 0.083 0.000 0.271 85 Y C 0.736 176.659 175.900 0.038 0.000 1.107 85 Y CA 0.400 58.556 58.100 0.093 0.000 1.273 85 Y CB 0.654 39.151 38.460 0.061 0.000 1.266 85 Y HN -0.004 8.583 8.280 0.512 0.000 0.504 86 E N 0.766 121.042 120.200 0.125 0.000 2.446 86 E HA 0.129 4.480 4.350 0.003 0.000 0.251 86 E C 0.113 176.712 176.600 -0.002 0.000 1.087 86 E CA -0.669 55.704 56.400 -0.046 0.000 0.937 86 E CB 1.755 31.324 29.700 -0.219 0.000 1.254 86 E HN -0.629 7.816 8.360 0.141 0.000 0.479 87 D N -1.422 118.978 120.400 0.000 0.000 2.324 87 D HA 0.040 4.851 4.640 0.285 0.000 0.212 87 D C -1.084 175.499 176.300 0.472 0.000 0.984 87 D CA 0.967 55.089 54.000 0.203 0.000 0.885 87 D CB 0.952 41.804 40.800 0.086 0.000 0.996 87 D HN 0.260 8.580 8.370 -0.083 0.000 0.505 88 F N -2.326 117.565 119.950 -0.098 0.000 2.450 88 F HA 0.072 4.702 4.527 0.172 0.000 0.328 88 F C -1.748 173.847 175.800 -0.342 0.000 1.068 88 F CA -1.373 56.602 58.000 -0.041 0.000 1.007 88 F CB 1.965 40.933 39.000 -0.052 0.000 1.251 88 F HN -0.968 7.369 8.300 0.062 0.000 0.492 89 Y N -5.810 114.576 120.300 0.144 0.000 2.670 89 Y HA 0.003 4.603 4.550 0.083 0.000 0.334 89 Y C -1.383 174.425 175.900 -0.153 0.000 1.185 89 Y CA -0.310 57.795 58.100 0.008 0.000 1.053 89 Y CB 4.027 42.457 38.460 -0.050 0.000 1.298 89 Y HN -0.646 7.747 8.280 0.187 0.000 0.459 90 T N -3.971 110.578 114.554 -0.008 0.000 2.681 90 T HA 0.609 5.027 4.350 -0.171 -0.171 0.296 90 T C -1.280 173.353 174.700 -0.112 0.000 1.157 90 T CA -1.833 60.208 62.100 -0.099 0.000 1.025 90 T CB 3.172 72.010 68.868 -0.049 0.000 1.441 90 T HN 1.227 9.505 8.240 0.063 0.000 0.504 91 D N 2.081 122.426 120.400 -0.092 0.000 2.503 91 D HA -0.468 4.240 4.640 -0.105 -0.131 0.280 91 D C 1.139 177.423 176.300 -0.027 0.000 1.405 91 D CA 1.094 55.055 54.000 -0.064 0.000 1.049 91 D CB -1.747 39.045 40.800 -0.013 0.000 1.127 91 D HN -0.132 8.184 8.370 -0.089 0.000 0.551 92 G N 3.510 112.287 108.800 -0.039 0.000 2.173 92 G HA2 -0.286 nan 3.960 nan 0.000 0.142 92 G HA3 -0.286 nan 3.960 nan 0.000 0.142 92 G C -0.949 173.973 174.900 0.036 0.000 1.019 92 G CA -0.276 44.826 45.100 0.004 0.000 0.699 92 G HN 0.732 8.864 8.290 -0.083 0.108 0.495 93 S N 1.575 117.288 115.700 0.022 0.000 2.541 93 S HA 0.338 4.914 4.470 0.177 0.000 0.283 93 S C -1.493 173.214 174.600 0.178 0.000 1.196 93 S CA -0.683 57.600 58.200 0.140 0.000 1.062 93 S CB 1.437 64.793 63.200 0.259 0.000 1.009 93 S HN 0.014 8.288 8.310 -0.061 0.000 0.502 94 V N 0.954 121.043 119.914 0.291 0.000 2.962 94 V HA 0.903 5.520 4.120 0.375 -0.272 0.313 94 V C -0.074 176.227 176.094 0.344 0.000 1.099 94 V CA -1.532 60.957 62.300 0.315 0.000 0.971 94 V CB 3.431 35.375 31.823 0.202 0.000 1.028 94 V HN 0.197 8.571 8.190 0.306 0.000 0.430 95 V N 3.539 123.615 119.914 0.271 0.000 2.971 95 V HA 0.335 4.556 4.120 0.169 0.000 0.309 95 V C -1.224 174.953 176.094 0.138 0.000 1.130 95 V CA -1.091 61.287 62.300 0.131 0.000 0.964 95 V CB 4.620 36.357 31.823 -0.142 0.000 1.029 95 V HN 0.138 8.575 8.190 0.288 -0.074 0.427 96 T N 3.491 118.106 114.554 0.102 0.000 2.795 96 T HA 0.570 5.148 4.350 0.174 -0.124 0.282 96 T C -0.669 174.106 174.700 0.124 0.000 0.980 96 T CA -1.509 60.669 62.100 0.130 0.000 1.012 96 T CB 0.253 69.170 68.868 0.082 0.000 0.936 96 T HN 0.132 8.406 8.240 0.057 0.000 0.457 97 Y N 5.314 125.589 120.300 -0.041 0.000 2.335 97 Y HA 0.283 4.947 4.550 -0.043 -0.140 0.323 97 Y C -0.522 175.356 175.900 -0.036 0.000 1.224 97 Y CA -0.728 57.345 58.100 -0.045 0.000 1.241 97 Y CB 2.485 40.913 38.460 -0.053 0.000 1.235 97 Y HN -0.010 8.357 8.280 0.353 0.125 0.492 98 S N -1.394 114.332 115.700 0.044 0.000 2.572 98 S HA 0.288 4.790 4.470 0.054 0.000 0.274 98 S C -1.161 173.450 174.600 0.019 0.000 1.150 98 S CA -1.497 56.717 58.200 0.022 0.000 0.944 98 S CB 3.181 66.365 63.200 -0.026 0.000 1.071 98 S HN 0.875 9.024 8.310 -0.045 0.134 0.479 99 c N 4.893 123.526 118.600 0.055 0.000 2.700 99 c HA 0.049 4.797 4.570 0.069 -0.137 0.397 99 c C 1.069 175.196 174.090 0.062 0.000 1.301 99 c CA 0.554 56.933 56.329 0.084 0.000 2.219 99 c CB -0.232 42.375 42.510 0.163 0.000 2.699 99 c HN 0.713 8.980 8.230 0.063 0.000 0.669 100 N N 3.665 122.418 118.700 0.089 0.000 2.400 100 N HA -0.048 4.702 4.740 0.017 0.000 0.228 100 N C 0.967 176.524 175.510 0.079 0.000 1.023 100 N CA 0.850 53.934 53.050 0.057 0.000 1.150 100 N CB -0.697 37.811 38.487 0.035 0.000 1.452 100 N HN 0.264 8.604 8.380 0.126 0.116 0.605 101 S N 0.369 116.148 115.700 0.130 0.000 2.428 101 S HA -0.174 4.316 4.470 0.033 0.000 0.240 101 S C 0.134 174.723 174.600 -0.018 0.000 1.036 101 S CA 1.834 60.074 58.200 0.067 0.000 1.009 101 S CB 0.083 63.353 63.200 0.116 0.000 0.803 101 S HN 0.254 8.669 8.310 0.176 0.000 0.486 102 G N -2.122 106.687 108.800 0.015 0.000 2.244 102 G HA2 -0.233 nan 3.960 nan 0.000 0.163 102 G HA3 -0.233 nan 3.960 nan 0.000 0.163 102 G C -1.136 173.703 174.900 -0.103 0.000 1.064 102 G CA -0.584 44.486 45.100 -0.050 0.000 0.757 102 G HN -0.118 8.220 8.290 0.151 0.043 0.484 103 Y N -1.164 119.133 120.300 -0.005 0.000 2.314 103 Y HA 0.095 4.643 4.550 -0.003 0.000 0.359 103 Y C -0.333 175.567 175.900 0.000 0.000 1.360 103 Y CA -0.352 57.746 58.100 -0.002 0.000 1.697 103 Y CB 1.043 39.502 38.460 -0.001 0.000 1.630 103 Y HN -0.300 8.159 8.280 0.297 0.000 0.583 104 S N 0.442 116.266 115.700 0.206 0.000 2.498 104 S HA 0.163 4.681 4.470 0.080 0.000 0.324 104 S C -1.256 173.397 174.600 0.089 0.000 1.071 104 S CA -1.239 57.025 58.200 0.106 0.000 1.113 104 S CB 0.753 63.997 63.200 0.073 0.000 0.976 104 S HN -0.012 8.366 8.310 0.297 0.110 0.462 105 L N 7.968 129.233 121.223 0.070 0.000 2.780 105 L HA -0.160 4.407 4.340 0.054 -0.194 0.275 105 L C -0.019 176.866 176.870 0.025 0.000 1.153 105 L CA 0.857 55.727 54.840 0.050 0.000 0.993 105 L CB -1.080 41.010 42.059 0.052 0.000 1.319 105 L HN 0.533 8.804 8.230 0.068 0.000 0.479 106 I N 5.117 125.691 120.570 0.006 0.000 2.764 106 I HA 0.138 4.309 4.170 0.001 0.000 0.294 106 I C 1.213 177.310 176.117 -0.033 0.000 1.045 106 I CA -0.438 60.855 61.300 -0.011 0.000 1.340 106 I CB 0.250 38.237 38.000 -0.020 0.000 1.436 106 I HN 0.747 8.813 8.210 0.003 0.146 0.567 107 G N 5.751 114.534 108.800 -0.029 0.000 2.622 107 G HA2 -0.479 nan 3.960 nan 0.000 0.307 107 G HA3 -0.479 nan 3.960 nan 0.000 0.307 107 G C -1.390 173.491 174.900 -0.032 0.000 1.226 107 G CA 1.016 46.094 45.100 -0.037 0.000 0.997 107 G HN 0.417 8.696 8.290 -0.018 0.000 0.551 108 N N 2.853 121.524 118.700 -0.048 0.000 2.342 108 N HA 0.176 4.909 4.740 -0.012 0.000 0.293 108 N C -0.397 175.084 175.510 -0.048 0.000 1.026 108 N CA -0.684 52.347 53.050 -0.031 0.000 0.857 108 N CB 2.270 40.745 38.487 -0.020 0.000 1.256 108 N HN 0.083 8.421 8.380 -0.071 0.000 0.484 109 S N 0.486 116.186 115.700 -0.000 0.000 2.423 109 S HA -0.203 4.288 4.470 0.034 0.000 0.231 109 S C 0.836 175.477 174.600 0.068 0.000 1.014 109 S CA 1.973 60.200 58.200 0.044 0.000 0.965 109 S CB 0.290 63.536 63.200 0.076 0.000 0.785 109 S HN 0.377 8.695 8.310 0.014 0.000 0.495 110 G N 1.758 110.588 108.800 0.050 0.000 2.364 110 G HA2 0.061 nan 3.960 nan 0.000 0.267 110 G HA3 0.061 nan 3.960 nan 0.000 0.267 110 G C -1.722 173.212 174.900 0.057 0.000 1.233 110 G CA -0.460 44.687 45.100 0.078 0.000 0.885 110 G HN -0.506 7.783 8.290 0.035 0.022 0.490 111 V N 6.420 126.404 119.914 0.116 0.000 2.409 111 V HA 0.496 5.050 4.120 0.073 -0.391 0.291 111 V C -0.466 175.844 176.094 0.360 0.000 1.020 111 V CA -1.471 60.922 62.300 0.156 0.000 0.848 111 V CB 1.864 33.721 31.823 0.057 0.000 0.990 111 V HN 0.574 8.825 8.190 0.162 0.035 0.430 112 L N 6.544 127.916 121.223 0.249 0.000 2.349 112 L HA 0.579 5.132 4.340 0.154 -0.120 0.275 112 L C -1.781 175.113 176.870 0.040 0.000 1.115 112 L CA -1.060 53.871 54.840 0.152 0.000 0.820 112 L CB 1.097 43.191 42.059 0.058 0.000 1.135 112 L HN -0.100 8.425 8.230 0.165 -0.196 0.445 113 c N 8.014 126.464 118.600 -0.249 0.000 2.239 113 c HA 0.649 4.804 4.570 -1.004 -0.187 0.323 113 c C -1.673 172.180 174.090 -0.396 0.000 1.205 113 c CA -2.208 53.665 56.329 -0.759 0.000 1.584 113 c CB -0.487 41.297 42.510 -1.210 0.000 2.201 113 c HN 1.011 9.087 8.230 -0.111 0.088 0.475 114 S N 8.326 123.827 115.700 -0.332 0.000 2.563 114 S HA 0.143 4.495 4.470 -0.197 0.000 0.279 114 S C -0.904 173.589 174.600 -0.178 0.000 1.155 114 S CA 0.183 58.263 58.200 -0.200 0.000 0.928 114 S CB 1.980 65.113 63.200 -0.111 0.000 1.107 114 S HN 0.188 8.274 8.310 -0.373 0.000 0.462 115 G N 4.766 113.471 108.800 -0.159 0.000 2.132 115 G HA2 -0.281 nan 3.960 nan 0.000 0.234 115 G HA3 -0.281 nan 3.960 nan 0.000 0.234 115 G C 0.169 174.951 174.900 -0.197 0.000 0.989 115 G CA 0.186 45.202 45.100 -0.139 0.000 0.676 115 G HN 0.697 8.895 8.290 -0.153 0.000 0.522 116 G N -2.390 106.248 108.800 -0.268 0.000 2.176 116 G HA2 -0.403 nan 3.960 nan 0.000 0.253 116 G HA3 -0.403 nan 3.960 nan 0.000 0.253 116 G C -0.844 173.889 174.900 -0.278 0.000 0.979 116 G CA -0.117 44.798 45.100 -0.308 0.000 0.641 116 G HN 0.459 8.543 8.290 -0.277 0.040 0.530 117 E N -2.314 117.714 120.200 -0.288 0.000 2.442 117 E HA 0.192 4.431 4.350 -0.184 0.000 0.261 117 E C -2.449 173.916 176.600 -0.393 0.000 0.935 117 E CA -1.884 54.377 56.400 -0.232 0.000 0.856 117 E CB 2.315 31.966 29.700 -0.082 0.000 1.571 117 E HN -1.070 7.051 8.360 -0.281 0.071 0.431 118 W N -1.899 119.352 121.300 -0.082 0.000 2.719 118 W HA 0.881 5.712 4.660 -0.084 -0.221 0.352 118 W C -0.099 176.374 176.519 -0.076 0.000 1.085 118 W CA -1.349 55.944 57.345 -0.086 0.000 1.187 118 W CB 3.296 32.693 29.460 -0.104 0.000 1.417 118 W HN 0.133 8.410 8.180 0.162 0.000 0.557 119 S N -0.377 115.443 115.700 0.201 0.000 2.618 119 S HA 0.241 4.746 4.470 0.058 0.000 0.277 119 S C -1.671 172.957 174.600 0.046 0.000 1.138 119 S CA -0.661 57.587 58.200 0.080 0.000 0.844 119 S CB 3.505 66.726 63.200 0.035 0.000 1.127 119 S HN 0.293 8.775 8.310 0.287 0.000 0.474 120 D N -4.069 116.328 120.400 -0.004 0.000 2.697 120 D HA -0.267 4.345 4.640 -0.047 0.000 0.235 120 D C -1.960 174.274 176.300 -0.109 0.000 1.167 120 D CA 0.346 54.322 54.000 -0.040 0.000 0.656 120 D CB -1.661 39.128 40.800 -0.018 0.000 1.025 120 D HN 0.247 8.615 8.370 -0.003 0.000 0.419 121 P HA 0.143 4.232 4.420 -0.551 0.000 0.282 121 P C -2.018 175.068 177.300 -0.355 0.000 1.249 121 P CA -1.328 61.539 63.100 -0.388 0.000 0.806 121 P CB 0.086 31.573 31.700 -0.356 0.000 0.984 122 P HA 0.188 4.548 4.420 -0.177 -0.047 0.310 122 P C -1.233 175.949 177.300 -0.197 0.000 1.309 122 P CA -1.455 61.485 63.100 -0.267 0.000 0.769 122 P CB 2.459 34.032 31.700 -0.212 0.000 1.327 123 T N -3.693 110.801 114.554 -0.100 0.000 2.669 123 T HA 0.293 4.601 4.350 -0.070 0.000 0.283 123 T C -1.391 173.287 174.700 -0.036 0.000 1.019 123 T CA -1.415 60.644 62.100 -0.068 0.000 1.039 123 T CB 2.747 71.574 68.868 -0.069 0.000 1.374 123 T HN -0.392 7.760 8.240 -0.078 0.041 0.523 124 c N 2.327 120.884 118.600 -0.072 0.000 2.919 124 c HA 0.507 5.299 4.570 0.039 -0.198 0.337 124 c C -1.392 172.633 174.090 -0.109 0.000 1.039 124 c CA -0.038 56.258 56.329 -0.056 0.000 1.373 124 c CB -0.465 41.983 42.510 -0.104 0.000 1.843 124 c HN 0.544 8.707 8.230 -0.111 0.000 0.493 125 Q N 2.864 122.717 119.800 0.088 0.000 2.399 125 Q HA 0.343 4.802 4.340 0.199 0.000 0.276 125 Q C -0.864 175.313 176.000 0.294 0.000 1.098 125 Q CA -1.827 54.088 55.803 0.186 0.000 0.827 125 Q CB 4.481 33.262 28.738 0.071 0.000 1.386 125 Q HN -0.074 8.250 8.270 0.090 0.000 0.443 126 I N 0.000 120.745 120.570 0.292 0.000 2.984 126 I HA 0.000 4.215 4.170 0.076 0.000 0.288 126 I CA 0.000 61.368 61.300 0.113 0.000 1.566 126 I CB 0.000 38.016 38.000 0.026 0.000 1.214 126 I HN 0.000 8.404 8.210 0.323 0.000 0.494