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 2kvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQQLVERLQE EKRIEAQKRK ERQEAHLYMQ VQIVAEDQFC GHQGNDMYDE DATA SEQUENCE EKVKYTVFKV LKNSSLAEFV QSLSQTMGFP QDQIRLWPMQ ARSNGTKRPA DATA SEQUENCE MLDNEADGNK TMIELSDNEN PWTIFLET 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 P HA 0.000 4.419 4.420 -0.001 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N -0.441 119.357 119.800 -0.002 0.000 2.472 2 Q HA -0.084 4.255 4.340 -0.002 0.000 0.208 2 Q C 1.262 177.260 176.000 -0.003 0.000 0.958 2 Q CA 1.718 57.520 55.803 -0.002 0.000 0.932 2 Q CB -0.654 28.083 28.738 -0.002 0.000 1.007 2 Q HN 0.490 8.759 8.270 -0.002 0.000 0.508 3 Q N 0.278 120.075 119.800 -0.004 0.000 2.124 3 Q HA -0.202 4.134 4.340 -0.005 0.000 0.202 3 Q C 1.649 177.646 176.000 -0.005 0.000 0.977 3 Q CA 2.610 58.410 55.803 -0.005 0.000 0.850 3 Q CB -0.897 27.837 28.738 -0.007 0.000 0.901 3 Q HN 0.454 8.663 8.270 -0.004 0.059 0.429 4 L N -0.372 120.848 121.223 -0.004 0.000 2.046 4 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 4 L C 2.793 179.662 176.870 -0.002 0.000 1.077 4 L CA 2.717 57.555 54.840 -0.003 0.000 0.747 4 L CB -1.505 40.554 42.059 -0.001 0.000 0.896 4 L HN -0.542 7.662 8.230 -0.004 0.023 0.432 5 V N -1.416 118.497 119.914 -0.002 0.000 2.649 5 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 5 V C 1.775 177.867 176.094 -0.003 0.000 1.054 5 V CA 3.080 65.379 62.300 -0.002 0.000 1.073 5 V CB -0.390 31.432 31.823 -0.001 0.000 0.699 5 V HN -0.722 7.467 8.190 -0.002 0.000 0.463 6 E N 1.483 121.681 120.200 -0.004 0.000 2.023 6 E HA -0.344 4.003 4.350 -0.005 0.000 0.196 6 E C 1.824 178.420 176.600 -0.007 0.000 1.003 6 E CA 3.271 59.668 56.400 -0.005 0.000 0.809 6 E CB -0.243 29.454 29.700 -0.005 0.000 0.755 6 E HN -0.194 8.163 8.360 -0.004 0.000 0.449 7 R N -1.802 118.694 120.500 -0.007 0.000 2.096 7 R HA -0.265 4.069 4.340 -0.010 0.000 0.235 7 R C 2.424 178.719 176.300 -0.009 0.000 1.127 7 R CA 2.693 58.788 56.100 -0.009 0.000 0.968 7 R CB -0.982 29.313 30.300 -0.008 0.000 0.861 7 R HN -0.194 8.072 8.270 -0.006 0.000 0.440 8 L N 0.073 121.292 121.223 -0.006 0.000 2.046 8 L HA -0.227 4.257 4.340 -0.006 -0.147 0.208 8 L C 2.223 179.088 176.870 -0.009 0.000 1.077 8 L CA 2.683 57.520 54.840 -0.006 0.000 0.747 8 L CB -0.332 41.726 42.059 -0.002 0.000 0.896 8 L HN -0.599 7.518 8.230 -0.005 0.109 0.432 9 Q N -1.559 118.236 119.800 -0.008 0.000 2.046 9 Q HA -0.436 3.899 4.340 -0.009 0.000 0.200 9 Q C 2.572 178.564 176.000 -0.013 0.000 0.975 9 Q CA 3.393 59.190 55.803 -0.009 0.000 0.836 9 Q CB -0.165 28.569 28.738 -0.007 0.000 0.896 9 Q HN -0.302 7.964 8.270 -0.007 0.000 0.428 10 E N -1.564 118.628 120.200 -0.013 0.000 2.160 10 E HA -0.337 4.004 4.350 -0.015 0.000 0.195 10 E C 2.543 179.129 176.600 -0.022 0.000 0.991 10 E CA 2.784 59.174 56.400 -0.016 0.000 0.810 10 E CB -0.502 29.189 29.700 -0.015 0.000 0.742 10 E HN -0.533 7.820 8.360 -0.012 0.000 0.466 11 E N -1.648 118.537 120.200 -0.024 0.000 2.045 11 E HA -0.207 4.119 4.350 -0.040 0.000 0.190 11 E C 2.213 178.794 176.600 -0.032 0.000 0.968 11 E CA 2.369 58.749 56.400 -0.033 0.000 0.813 11 E CB 0.299 29.979 29.700 -0.034 0.000 0.780 11 E HN -0.607 7.718 8.360 -0.020 0.023 0.455 12 K N -0.959 119.427 120.400 -0.023 0.000 2.362 12 K HA -0.200 4.302 4.320 -0.024 -0.197 0.200 12 K C 2.083 178.672 176.600 -0.019 0.000 1.046 12 K CA 2.513 58.788 56.287 -0.020 0.000 0.952 12 K CB -0.416 32.077 32.500 -0.013 0.000 0.753 12 K HN 0.008 8.246 8.250 -0.019 0.000 0.466 13 R N -1.743 118.746 120.500 -0.019 0.000 2.226 13 R HA -0.268 4.064 4.340 -0.013 0.000 0.246 13 R C 2.316 178.605 176.300 -0.018 0.000 1.161 13 R CA 2.543 58.634 56.100 -0.016 0.000 0.997 13 R CB -0.871 29.420 30.300 -0.016 0.000 0.870 13 R HN -0.384 7.819 8.270 -0.019 0.055 0.465 14 I N -3.158 117.398 120.570 -0.023 0.000 3.001 14 I HA -0.069 4.088 4.170 -0.021 0.000 0.268 14 I C 0.252 176.357 176.117 -0.020 0.000 1.267 14 I CA 0.318 61.604 61.300 -0.024 0.000 1.472 14 I CB -0.952 37.028 38.000 -0.034 0.000 1.089 14 I HN -0.731 7.411 8.210 -0.027 0.052 0.468 15 E N 1.261 121.450 120.200 -0.018 0.000 2.204 15 E HA -0.342 4.058 4.350 -0.017 -0.061 0.195 15 E C 2.093 178.687 176.600 -0.010 0.000 0.990 15 E CA 2.669 59.060 56.400 -0.015 0.000 0.821 15 E CB -1.024 28.669 29.700 -0.012 0.000 0.750 15 E HN 0.119 8.284 8.360 -0.018 0.184 0.477 16 A N -1.451 121.363 122.820 -0.009 0.000 2.070 16 A HA -0.203 4.114 4.320 -0.005 0.000 0.220 16 A C 1.069 178.649 177.584 -0.006 0.000 1.159 16 A CA 2.182 54.215 52.037 -0.007 0.000 0.656 16 A CB -0.528 18.468 19.000 -0.007 0.000 0.800 16 A HN -0.259 7.849 8.150 -0.011 0.035 0.453 17 Q N -3.288 116.508 119.800 -0.007 0.000 2.644 17 Q HA 0.124 4.462 4.340 -0.002 0.000 0.220 17 Q C 2.168 178.165 176.000 -0.005 0.000 0.866 17 Q CA 1.034 56.834 55.803 -0.005 0.000 0.915 17 Q CB 1.131 29.865 28.738 -0.006 0.000 1.191 17 Q HN -0.411 7.693 8.270 -0.010 0.160 0.641 18 K N -0.100 120.293 120.400 -0.011 0.000 2.305 18 K HA -0.098 4.217 4.320 -0.009 0.000 0.199 18 K C 0.862 177.451 176.600 -0.018 0.000 1.047 18 K CA 0.430 56.708 56.287 -0.015 0.000 0.976 18 K CB 0.179 32.664 32.500 -0.025 0.000 0.765 18 K HN -0.185 8.057 8.250 -0.014 0.000 0.474 19 R N -2.240 118.251 120.500 -0.015 0.000 2.325 19 R HA -0.093 4.237 4.340 -0.016 0.000 0.214 19 R C 0.038 176.333 176.300 -0.009 0.000 0.961 19 R CA -0.290 55.802 56.100 -0.013 0.000 1.086 19 R CB -0.083 30.211 30.300 -0.011 0.000 1.037 19 R HN -0.790 7.369 8.270 -0.014 0.103 0.493 20 K N 1.922 122.317 120.400 -0.008 0.000 2.264 20 K HA -0.175 4.145 4.320 -0.001 0.000 0.262 20 K C -0.343 176.254 176.600 -0.005 0.000 1.247 20 K CA 0.203 56.488 56.287 -0.004 0.000 1.248 20 K CB -0.508 31.992 32.500 0.000 0.000 0.825 20 K HN -0.876 7.262 8.250 -0.008 0.106 0.468 21 E N 5.176 125.376 120.200 -0.002 0.000 2.292 21 E HA -0.157 4.193 4.350 0.000 0.000 0.265 21 E C -0.748 175.853 176.600 0.002 0.000 1.093 21 E CA 0.658 57.059 56.400 0.001 0.000 0.922 21 E CB -0.038 29.664 29.700 0.003 0.000 1.001 21 E HN 0.028 8.388 8.360 -0.000 0.000 0.444 22 R N 4.246 124.746 120.500 0.000 0.000 2.870 22 R HA 0.191 4.533 4.340 0.004 0.000 0.262 22 R C -1.443 174.859 176.300 0.005 0.000 1.112 22 R CA -1.213 54.887 56.100 0.001 0.000 0.976 22 R CB 0.999 31.297 30.300 -0.004 0.000 1.261 22 R HN 0.019 8.289 8.270 -0.001 0.000 0.453 23 Q N -0.905 118.897 119.800 0.003 0.000 2.544 23 Q HA 0.030 4.381 4.340 0.019 0.000 0.194 23 Q C -0.529 175.475 176.000 0.007 0.000 1.104 23 Q CA -0.255 55.553 55.803 0.008 0.000 1.131 23 Q CB 0.563 29.301 28.738 0.000 0.000 1.210 23 Q HN 0.053 8.324 8.270 0.001 0.000 0.639 24 E N -0.903 119.306 120.200 0.015 0.000 2.366 24 E HA -0.128 4.278 4.350 0.094 0.000 0.266 24 E C -1.525 174.993 176.600 -0.137 0.000 1.015 24 E CA 0.381 56.779 56.400 -0.004 0.000 0.906 24 E CB -0.148 29.570 29.700 0.030 0.000 0.979 24 E HN 0.080 8.453 8.360 0.021 0.000 0.443 25 A N 4.697 127.429 122.820 -0.147 0.000 3.865 25 A HA 0.219 4.454 4.320 -0.142 0.000 0.284 25 A C 0.167 177.693 177.584 -0.096 0.000 1.105 25 A CA -0.450 51.512 52.037 -0.125 0.000 0.605 25 A CB 1.255 20.222 19.000 -0.055 0.000 1.594 25 A HN 0.014 8.127 8.150 -0.062 0.000 0.741 26 H N -1.858 117.201 119.070 -0.018 0.000 2.560 26 H HA -0.148 4.425 4.556 0.028 0.000 0.283 26 H C 0.807 176.178 175.328 0.072 0.000 1.028 26 H CA 2.207 58.270 56.048 0.024 0.000 1.221 26 H CB -0.370 29.398 29.762 0.009 0.000 1.363 26 H HN 0.394 8.781 8.280 0.178 0.000 0.594 27 L N -0.585 120.430 121.223 -0.346 0.000 2.622 27 L HA -0.106 4.119 4.340 -0.190 0.000 0.233 27 L C 0.528 177.438 176.870 0.066 0.000 1.156 27 L CA -0.371 54.362 54.840 -0.177 0.000 0.866 27 L CB -2.613 39.331 42.059 -0.192 0.000 0.980 27 L HN -0.482 7.419 8.230 -0.415 0.080 0.448 28 Y N -1.020 119.248 120.300 -0.053 0.000 2.716 28 Y HA -0.280 4.268 4.550 0.008 0.007 0.351 28 Y C -1.023 174.887 175.900 0.018 0.000 1.220 28 Y CA 0.062 58.163 58.100 0.003 0.000 1.255 28 Y CB -2.256 36.218 38.460 0.025 0.000 1.115 28 Y HN -0.539 7.789 8.280 0.224 0.087 0.484 29 M N 0.580 120.218 119.600 0.064 0.000 2.234 29 M HA -0.379 4.127 4.480 0.044 0.000 0.409 29 M C -1.084 175.223 176.300 0.011 0.000 1.378 29 M CA 1.478 56.794 55.300 0.027 0.000 0.815 29 M CB 0.335 32.928 32.600 -0.011 0.000 1.971 29 M HN -0.638 7.566 8.290 0.052 0.117 0.506 30 Q N 5.818 125.635 119.800 0.027 0.000 2.259 30 Q HA 0.114 4.620 4.340 0.017 -0.155 0.249 30 Q C -1.033 174.975 176.000 0.014 0.000 0.914 30 Q CA 0.556 56.370 55.803 0.018 0.000 0.904 30 Q CB 1.628 30.377 28.738 0.018 0.000 1.213 30 Q HN 0.143 8.436 8.270 0.037 0.000 0.428 31 V N 2.793 122.702 119.914 -0.008 0.000 2.525 31 V HA 0.253 4.566 4.120 0.011 -0.186 0.299 31 V C -2.471 173.575 176.094 -0.079 0.000 1.034 31 V CA -1.615 60.664 62.300 -0.036 0.000 0.863 31 V CB 3.811 35.550 31.823 -0.141 0.000 0.999 31 V HN -0.031 8.161 8.190 0.003 0.000 0.423 32 Q N 8.955 128.677 119.800 -0.130 0.000 2.323 32 Q HA 0.094 4.386 4.340 -0.079 0.000 0.257 32 Q C -1.665 174.322 176.000 -0.022 0.000 1.022 32 Q CA -0.173 55.559 55.803 -0.118 0.000 0.919 32 Q CB 0.491 29.007 28.738 -0.371 0.000 1.220 32 Q HN 0.016 8.084 8.270 -0.143 0.116 0.427 33 I N 3.940 124.529 120.570 0.031 0.000 2.530 33 I HA 0.625 4.981 4.170 -0.018 -0.197 0.297 33 I C -1.199 174.890 176.117 -0.048 0.000 1.011 33 I CA -3.391 57.917 61.300 0.013 0.000 1.107 33 I CB 2.114 40.171 38.000 0.095 0.000 1.285 33 I HN 0.157 8.337 8.210 -0.049 0.000 0.436 34 V N -2.215 117.635 119.914 -0.105 0.000 2.760 34 V HA 0.514 4.510 4.120 -0.208 0.000 0.309 34 V C -2.223 173.837 176.094 -0.057 0.000 1.077 34 V CA -2.169 60.019 62.300 -0.188 0.000 0.910 34 V CB 2.722 34.306 31.823 -0.399 0.000 1.008 34 V HN -0.178 7.972 8.190 -0.067 0.000 0.424 35 A N 4.324 127.098 122.820 -0.077 0.000 2.248 35 A HA 0.419 4.768 4.320 0.047 0.000 0.316 35 A C -1.793 175.769 177.584 -0.036 0.000 1.101 35 A CA -1.558 50.461 52.037 -0.029 0.000 0.875 35 A CB 2.350 21.290 19.000 -0.100 0.000 1.207 35 A HN 0.224 8.308 8.150 -0.109 0.000 0.504 36 E N -2.355 117.787 120.200 -0.097 0.000 2.304 36 E HA 0.101 4.331 4.350 -0.201 0.000 0.277 36 E C -1.137 175.030 176.600 -0.722 0.000 0.898 36 E CA -0.970 55.249 56.400 -0.301 0.000 0.764 36 E CB 3.076 32.684 29.700 -0.153 0.000 1.216 36 E HN 0.148 8.489 8.360 -0.030 0.000 0.419 37 D N 6.758 126.875 120.400 -0.471 0.000 2.289 37 D HA -0.153 4.197 4.640 -0.482 0.000 0.207 37 D C 1.264 177.255 176.300 -0.516 0.000 0.966 37 D CA 2.311 56.040 54.000 -0.451 0.000 0.868 37 D CB 0.700 41.360 40.800 -0.233 0.000 0.943 37 D HN 0.392 8.578 8.370 -0.308 0.000 0.514 38 Q N -0.337 119.202 119.800 -0.435 0.000 2.112 38 Q HA -0.375 3.795 4.340 -0.284 0.000 0.206 38 Q C 0.311 176.121 176.000 -0.316 0.000 0.987 38 Q CA 2.870 58.489 55.803 -0.306 0.000 0.858 38 Q CB 0.015 28.658 28.738 -0.158 0.000 0.905 38 Q HN -0.511 7.751 8.270 -0.396 -0.229 0.420 39 F N -7.027 112.807 119.950 -0.193 0.000 2.795 39 F HA -0.010 4.411 4.527 -0.177 0.000 0.303 39 F C -0.198 175.480 175.800 -0.203 0.000 1.186 39 F CA -0.797 57.094 58.000 -0.182 0.000 1.415 39 F CB -0.838 38.076 39.000 -0.143 0.000 1.106 39 F HN -0.456 7.487 8.300 -0.574 0.013 0.558 40 C N -3.532 115.612 119.300 -0.260 0.000 3.269 40 C HA 0.239 4.656 4.460 -0.072 0.000 0.227 40 C C 1.556 176.386 174.990 -0.267 0.000 2.518 40 C CA -0.088 58.821 59.018 -0.182 0.000 1.174 40 C CB 1.697 29.374 27.740 -0.105 0.000 1.363 40 C HN -0.060 7.711 8.230 -0.448 0.190 0.689 41 G N 0.485 109.135 108.800 -0.251 0.000 2.421 41 G HA2 -0.240 3.704 3.960 -0.028 0.000 0.217 41 G HA3 -0.240 3.811 3.960 -0.111 -0.157 0.217 41 G C 0.045 174.944 174.900 -0.001 0.000 1.143 41 G CA 1.311 46.349 45.100 -0.103 0.000 0.784 41 G HN -0.141 7.964 8.290 -0.307 0.000 0.541 42 H N -4.429 114.596 119.070 -0.076 0.000 3.415 42 H HA -0.339 4.181 4.556 -0.060 0.000 0.213 42 H C -0.883 174.413 175.328 -0.052 0.000 1.091 42 H CA 0.955 56.969 56.048 -0.057 0.000 1.182 42 H CB -2.040 27.699 29.762 -0.039 0.000 1.160 42 H HN -0.326 7.800 8.280 -0.361 -0.062 0.319 43 Q N 2.039 121.843 119.800 0.007 0.000 2.409 43 Q HA -0.054 4.290 4.340 0.007 0.000 0.240 43 Q C -0.393 175.589 176.000 -0.030 0.000 1.226 43 Q CA -0.371 55.425 55.803 -0.011 0.000 0.895 43 Q CB -0.183 28.538 28.738 -0.028 0.000 1.491 43 Q HN -0.420 7.881 8.270 -0.027 -0.048 0.509 44 G N 5.841 114.634 108.800 -0.012 0.000 3.678 44 G HA2 0.078 4.015 3.960 -0.038 0.000 0.287 44 G HA3 0.078 4.031 3.960 -0.011 0.000 0.287 44 G C -0.627 174.265 174.900 -0.013 0.000 1.280 44 G CA -0.725 44.363 45.100 -0.020 0.000 1.118 44 G HN -0.065 8.229 8.290 0.007 0.000 0.563 45 N N 0.399 119.092 118.700 -0.012 0.000 2.408 45 N HA -0.060 4.679 4.740 -0.002 0.000 0.260 45 N C -1.079 174.429 175.510 -0.002 0.000 1.242 45 N CA 0.205 53.252 53.050 -0.004 0.000 0.959 45 N CB 1.520 40.007 38.487 -0.001 0.000 1.201 45 N HN -0.669 7.690 8.380 -0.017 0.011 0.511 46 D N -2.190 118.213 120.400 0.004 0.000 2.431 46 D HA 0.080 4.720 4.640 0.001 0.000 0.213 46 D C 0.344 176.655 176.300 0.018 0.000 1.130 46 D CA -0.683 53.321 54.000 0.006 0.000 0.834 46 D CB 0.650 41.451 40.800 0.002 0.000 0.985 46 D HN 0.238 8.611 8.370 0.006 0.000 0.504 47 M N -1.789 117.829 119.600 0.031 0.000 1.791 47 M HA 0.005 4.514 4.480 0.049 0.000 0.161 47 M C 0.458 176.826 176.300 0.114 0.000 1.144 47 M CA -0.184 55.151 55.300 0.059 0.000 0.949 47 M CB 0.065 32.697 32.600 0.053 0.000 1.011 47 M HN -0.809 7.468 8.290 0.024 0.027 0.508 48 Y N 2.306 122.596 120.300 -0.016 0.000 2.532 48 Y HA 0.007 4.545 4.550 -0.020 0.000 0.337 48 Y C -2.027 173.861 175.900 -0.020 0.000 1.274 48 Y CA -1.454 56.636 58.100 -0.017 0.000 1.817 48 Y CB -2.408 36.045 38.460 -0.011 0.000 1.769 48 Y HN 0.177 8.583 8.280 0.210 0.000 0.447 49 D N 6.766 127.269 120.400 0.170 0.000 2.374 49 D HA -0.019 4.618 4.640 -0.005 0.000 0.240 49 D C -0.826 175.520 176.300 0.076 0.000 1.229 49 D CA 0.326 54.359 54.000 0.054 0.000 0.895 49 D CB 0.160 40.969 40.800 0.015 0.000 1.046 49 D HN -0.441 7.968 8.370 0.156 0.055 0.498 50 E N 4.059 124.252 120.200 -0.013 0.000 2.401 50 E HA -0.305 4.114 4.350 0.115 0.000 0.199 50 E C 0.477 177.085 176.600 0.013 0.000 1.023 50 E CA 2.737 59.141 56.400 0.006 0.000 0.859 50 E CB -0.488 29.157 29.700 -0.091 0.000 0.780 50 E HN 0.313 8.611 8.360 -0.103 0.000 0.523 51 E N -2.983 117.212 120.200 -0.009 0.000 2.008 51 E HA -0.240 4.107 4.350 -0.006 0.000 0.191 51 E C 0.110 176.680 176.600 -0.050 0.000 0.986 51 E CA 2.417 58.800 56.400 -0.028 0.000 0.807 51 E CB 0.444 30.106 29.700 -0.064 0.000 0.766 51 E HN 0.341 8.630 8.360 -0.018 0.060 0.450 52 K N -2.177 118.196 120.400 -0.046 0.000 2.969 52 K HA 0.223 4.488 4.320 -0.092 0.000 0.222 52 K C -1.040 175.533 176.600 -0.046 0.000 1.172 52 K CA -1.027 55.222 56.287 -0.064 0.000 1.192 52 K CB -1.570 30.893 32.500 -0.063 0.000 1.111 52 K HN -0.147 8.085 8.250 -0.030 0.000 0.457 53 V N -3.449 116.452 119.914 -0.021 0.000 3.503 53 V HA -0.232 3.891 4.120 0.004 0.000 0.300 53 V C 0.162 176.199 176.094 -0.096 0.000 1.099 53 V CA -0.849 61.443 62.300 -0.014 0.000 1.117 53 V CB 0.809 32.664 31.823 0.054 0.000 1.122 53 V HN -0.828 7.270 8.190 -0.011 0.086 0.476 54 K N -0.235 120.113 120.400 -0.086 0.000 2.286 54 K HA -0.165 4.081 4.320 -0.124 0.000 0.256 54 K C -0.521 176.008 176.600 -0.119 0.000 0.999 54 K CA -0.048 56.182 56.287 -0.096 0.000 0.908 54 K CB -0.053 32.420 32.500 -0.045 0.000 0.981 54 K HN -0.109 8.101 8.250 -0.067 0.000 0.500 55 Y N 0.065 120.311 120.300 -0.090 0.000 2.854 55 Y HA -0.273 4.353 4.550 -0.134 -0.157 0.372 55 Y C 0.960 176.747 175.900 -0.188 0.000 1.330 55 Y CA 0.971 58.993 58.100 -0.131 0.000 1.765 55 Y CB -1.048 37.342 38.460 -0.117 0.000 1.277 55 Y HN 0.034 8.338 8.280 0.039 0.000 0.498 56 T N 5.924 120.391 114.554 -0.145 0.000 2.750 56 T HA -0.096 4.094 4.350 -0.267 0.000 0.286 56 T C -0.927 173.418 174.700 -0.591 0.000 0.911 56 T CA 0.104 61.979 62.100 -0.376 0.000 1.130 56 T CB -0.092 68.504 68.868 -0.454 0.000 0.873 56 T HN 0.211 8.358 8.240 -0.155 0.000 0.536 57 V N 10.324 129.994 119.914 -0.408 0.000 2.353 57 V HA 0.374 4.595 4.120 -0.246 -0.248 0.264 57 V C -2.255 173.681 176.094 -0.264 0.000 1.049 57 V CA -1.597 60.538 62.300 -0.276 0.000 0.896 57 V CB 0.364 32.123 31.823 -0.107 0.000 1.025 57 V HN 0.315 8.333 8.190 -0.286 0.000 0.475 58 F N 10.107 130.092 119.950 0.060 0.000 2.371 58 F HA 0.135 4.679 4.527 0.029 0.000 0.363 58 F C -1.106 174.676 175.800 -0.029 0.000 1.122 58 F CA -2.037 55.997 58.000 0.057 0.000 1.129 58 F CB 0.309 39.439 39.000 0.216 0.000 1.173 58 F HN 0.231 8.432 8.300 -0.165 0.000 0.489 59 K N 5.534 125.968 120.400 0.057 0.000 2.268 59 K HA 0.239 4.782 4.320 -0.050 -0.252 0.276 59 K C -1.438 174.843 176.600 -0.532 0.000 1.080 59 K CA -1.512 54.697 56.287 -0.129 0.000 0.910 59 K CB -0.774 31.727 32.500 0.002 0.000 1.163 59 K HN 0.297 8.602 8.250 0.092 0.000 0.465 60 V N -1.430 118.286 119.914 -0.331 0.000 3.181 60 V HA 0.196 3.956 4.120 -0.601 0.000 0.308 60 V C -1.702 174.322 176.094 -0.117 0.000 1.214 60 V CA -3.107 59.008 62.300 -0.309 0.000 1.053 60 V CB 3.803 35.581 31.823 -0.075 0.000 1.069 60 V HN 0.364 8.460 8.190 -0.157 0.000 0.441 61 L N -0.178 121.026 121.223 -0.032 0.000 2.485 61 L HA 0.030 4.652 4.340 0.055 -0.249 0.279 61 L C 2.188 179.056 176.870 -0.003 0.000 1.124 61 L CA -0.137 54.719 54.840 0.026 0.000 0.888 61 L CB -2.429 39.663 42.059 0.054 0.000 1.217 61 L HN 0.363 8.571 8.230 -0.037 0.000 0.464 62 K N 5.923 126.312 120.400 -0.019 0.000 2.152 62 K HA -0.377 3.916 4.320 -0.045 0.000 0.206 62 K C 0.507 177.087 176.600 -0.033 0.000 1.048 62 K CA 3.219 59.483 56.287 -0.038 0.000 0.933 62 K CB -0.269 32.201 32.500 -0.049 0.000 0.721 62 K HN 0.364 8.607 8.250 -0.012 0.000 0.447 63 N N -5.380 113.304 118.700 -0.027 0.000 2.494 63 N HA -0.166 4.558 4.740 -0.026 0.000 0.182 63 N C -0.130 175.376 175.510 -0.007 0.000 1.076 63 N CA 0.632 53.669 53.050 -0.022 0.000 0.908 63 N CB -0.550 37.921 38.487 -0.027 0.000 0.967 63 N HN 0.149 8.486 8.380 -0.027 0.027 0.449 64 S N -0.173 115.529 115.700 0.003 0.000 2.745 64 S HA 0.195 4.673 4.470 0.013 0.000 0.292 64 S C -1.117 173.496 174.600 0.022 0.000 1.133 64 S CA -1.496 56.713 58.200 0.015 0.000 0.998 64 S CB 1.183 64.398 63.200 0.025 0.000 1.087 64 S HN -0.483 7.641 8.310 0.002 0.188 0.551 65 S N 0.755 116.474 115.700 0.031 0.000 2.579 65 S HA -0.059 4.501 4.470 0.036 -0.069 0.275 65 S C 1.812 176.457 174.600 0.075 0.000 1.345 65 S CA 0.733 58.959 58.200 0.043 0.000 1.031 65 S CB 0.506 63.730 63.200 0.040 0.000 0.892 65 S HN 0.268 8.595 8.310 0.029 0.000 0.529 66 L N 3.170 124.451 121.223 0.096 0.000 2.265 66 L HA -0.168 4.296 4.340 0.207 0.000 0.215 66 L C 0.999 177.975 176.870 0.177 0.000 1.117 66 L CA 1.735 56.678 54.840 0.172 0.000 0.782 66 L CB -0.878 41.283 42.059 0.171 0.000 0.914 66 L HN 0.448 8.724 8.230 0.076 0.000 0.441 67 A N -2.043 120.837 122.820 0.101 0.000 1.917 67 A HA -0.439 3.915 4.320 0.056 0.000 0.219 67 A C 2.009 179.619 177.584 0.044 0.000 1.182 67 A CA 3.258 55.332 52.037 0.062 0.000 0.633 67 A CB -0.957 18.068 19.000 0.041 0.000 0.819 67 A HN 0.532 8.698 8.150 0.083 0.034 0.448 68 E N -1.989 118.247 120.200 0.060 0.000 2.106 68 E HA -0.325 4.029 4.350 0.006 0.000 0.192 68 E C 1.892 178.514 176.600 0.036 0.000 0.984 68 E CA 2.496 58.919 56.400 0.037 0.000 0.806 68 E CB -0.132 29.594 29.700 0.043 0.000 0.750 68 E HN -0.602 7.788 8.360 0.074 0.014 0.458 69 F N 0.718 120.642 119.950 -0.043 0.000 2.146 69 F HA -0.272 4.185 4.527 -0.116 0.000 0.298 69 F C 1.108 176.857 175.800 -0.085 0.000 1.096 69 F CA 2.548 60.508 58.000 -0.066 0.000 1.275 69 F CB -0.071 38.930 39.000 0.000 0.000 1.008 69 F HN -0.928 7.427 8.300 0.238 0.088 0.480 70 V N -0.574 119.220 119.914 -0.201 0.000 2.261 70 V HA -0.694 3.194 4.120 -0.387 0.000 0.246 70 V C 1.660 177.608 176.094 -0.244 0.000 1.047 70 V CA 4.537 66.690 62.300 -0.245 0.000 1.015 70 V CB -0.227 31.565 31.823 -0.052 0.000 0.642 70 V HN 0.099 8.304 8.190 0.025 0.000 0.446 71 Q N -1.464 118.243 119.800 -0.155 0.000 2.170 71 Q HA -0.385 3.895 4.340 -0.100 0.000 0.203 71 Q C 2.364 178.254 176.000 -0.183 0.000 0.976 71 Q CA 3.188 58.916 55.803 -0.125 0.000 0.858 71 Q CB -0.550 28.145 28.738 -0.071 0.000 0.907 71 Q HN -0.224 7.983 8.270 -0.106 0.000 0.433 72 S N 1.855 117.398 115.700 -0.262 0.000 2.355 72 S HA -0.264 4.059 4.470 -0.246 0.000 0.222 72 S C 2.041 176.348 174.600 -0.488 0.000 1.031 72 S CA 3.988 61.980 58.200 -0.347 0.000 0.993 72 S CB -0.385 62.584 63.200 -0.385 0.000 0.859 72 S HN -0.532 7.614 8.310 -0.249 0.014 0.453 73 L N 0.422 121.265 121.223 -0.633 0.000 2.141 73 L HA -0.250 3.677 4.340 -0.687 0.000 0.209 73 L C 1.448 178.136 176.870 -0.303 0.000 1.094 73 L CA 2.398 56.876 54.840 -0.603 0.000 0.763 73 L CB -0.252 41.353 42.059 -0.757 0.000 0.908 73 L HN -0.238 7.586 8.230 -0.677 0.000 0.437 74 S N -0.154 115.416 115.700 -0.217 0.000 2.356 74 S HA -0.297 4.332 4.470 0.007 -0.155 0.223 74 S C 2.327 176.902 174.600 -0.042 0.000 1.032 74 S CA 3.026 61.184 58.200 -0.070 0.000 1.005 74 S CB -0.119 63.047 63.200 -0.058 0.000 0.867 74 S HN -0.049 7.988 8.310 -0.267 0.112 0.449 75 Q N -1.307 118.441 119.800 -0.088 0.000 2.123 75 Q HA -0.145 4.179 4.340 -0.026 0.000 0.199 75 Q C 2.113 178.088 176.000 -0.042 0.000 0.966 75 Q CA 2.136 57.906 55.803 -0.056 0.000 0.845 75 Q CB -0.295 28.402 28.738 -0.068 0.000 0.907 75 Q HN -0.525 7.663 8.270 -0.137 0.000 0.439 76 T N -1.684 112.821 114.554 -0.082 0.000 2.904 76 T HA -0.144 4.202 4.350 -0.006 0.000 0.267 76 T C 0.651 175.361 174.700 0.017 0.000 1.059 76 T CA 2.279 64.361 62.100 -0.029 0.000 1.137 76 T CB 0.491 69.336 68.868 -0.038 0.000 0.879 76 T HN -0.520 7.629 8.240 -0.152 0.000 0.467 77 M N -2.082 117.524 119.600 0.010 0.000 2.491 77 M HA 0.192 4.712 4.480 0.067 0.000 0.259 77 M C 0.551 176.980 176.300 0.214 0.000 1.163 77 M CA 1.023 56.367 55.300 0.072 0.000 1.109 77 M CB 2.075 34.607 32.600 -0.113 0.000 1.353 77 M HN -0.627 7.645 8.290 -0.029 0.000 0.500 78 G N -1.475 107.432 108.800 0.178 0.000 2.131 78 G HA2 -0.342 3.712 3.960 0.087 0.000 0.223 78 G HA3 -0.342 3.691 3.960 0.120 0.000 0.223 78 G C -0.309 174.723 174.900 0.221 0.000 0.990 78 G CA 0.168 45.362 45.100 0.156 0.000 0.671 78 G HN -0.434 7.917 8.290 0.102 0.000 0.521 79 F N 1.357 121.297 119.950 -0.016 0.000 2.412 79 F HA 0.225 4.759 4.527 0.012 0.000 0.348 79 F C -1.342 174.449 175.800 -0.015 0.000 1.102 79 F CA -4.124 53.875 58.000 -0.002 0.000 1.196 79 F CB -0.012 38.995 39.000 0.011 0.000 1.144 79 F HN -0.747 7.797 8.300 0.477 0.042 0.541 80 P HA 0.043 4.487 4.420 0.040 0.000 0.267 80 P C 0.401 177.746 177.300 0.075 0.000 1.209 80 P CA 0.133 63.267 63.100 0.056 0.000 0.763 80 P CB 0.034 31.746 31.700 0.019 0.000 0.816 81 Q N 4.140 123.965 119.800 0.041 0.000 2.170 81 Q HA -0.425 3.927 4.340 0.021 0.000 0.203 81 Q C 1.410 177.430 176.000 0.033 0.000 0.976 81 Q CA 3.277 59.093 55.803 0.022 0.000 0.858 81 Q CB -0.704 28.029 28.738 -0.009 0.000 0.907 81 Q HN 0.489 8.775 8.270 0.027 0.000 0.433 82 D N -1.859 118.561 120.400 0.033 0.000 2.219 82 D HA -0.134 4.524 4.640 0.031 0.000 0.205 82 D C 0.734 177.063 176.300 0.048 0.000 0.970 82 D CA 2.029 56.049 54.000 0.033 0.000 0.851 82 D CB -0.276 40.537 40.800 0.023 0.000 0.943 82 D HN 0.238 8.602 8.370 0.028 0.023 0.488 83 Q N -3.813 116.025 119.800 0.063 0.000 2.219 83 Q HA 0.107 4.491 4.340 0.075 0.000 0.209 83 Q C -0.821 175.262 176.000 0.138 0.000 0.854 83 Q CA -1.109 54.744 55.803 0.083 0.000 0.960 83 Q CB 1.110 29.883 28.738 0.059 0.000 1.116 83 Q HN -0.566 7.576 8.270 0.062 0.165 0.500 84 I N 2.699 123.350 120.570 0.134 0.000 2.460 84 I HA -0.168 4.292 4.170 0.236 -0.149 0.297 84 I C -0.594 175.622 176.117 0.165 0.000 1.139 84 I CA 0.656 62.051 61.300 0.159 0.000 1.340 84 I CB -1.267 36.774 38.000 0.068 0.000 1.444 84 I HN -0.953 7.143 8.210 0.098 0.173 0.557 85 R N 8.456 129.098 120.500 0.237 0.000 2.265 85 R HA 0.200 4.647 4.340 0.178 0.000 0.319 85 R C -1.291 175.241 176.300 0.386 0.000 1.006 85 R CA -1.707 54.559 56.100 0.277 0.000 0.880 85 R CB 1.026 31.550 30.300 0.374 0.000 1.077 85 R HN -0.184 8.248 8.270 0.269 0.000 0.454 86 L N 3.396 124.780 121.223 0.268 0.000 2.312 86 L HA 0.218 4.876 4.340 0.327 -0.122 0.281 86 L C -0.613 176.406 176.870 0.250 0.000 1.070 86 L CA 0.208 55.212 54.840 0.273 0.000 0.805 86 L CB 1.306 43.470 42.059 0.175 0.000 1.174 86 L HN 0.428 8.764 8.230 0.176 0.000 0.434 87 W N 2.250 123.604 121.300 0.091 0.000 2.424 87 W HA 0.609 5.499 4.660 0.135 -0.149 0.318 87 W C -2.225 174.391 176.519 0.161 0.000 1.016 87 W CA -2.914 54.535 57.345 0.174 0.000 1.268 87 W CB 1.439 31.055 29.460 0.260 0.000 1.297 87 W HN 0.435 8.905 8.180 0.485 0.000 0.428 88 P HA 0.181 4.474 4.420 -0.212 0.000 0.274 88 P C -0.848 176.617 177.300 0.275 0.000 1.231 88 P CA -0.566 62.606 63.100 0.119 0.000 0.790 88 P CB 1.378 33.254 31.700 0.293 0.000 0.951 89 M N 1.731 121.409 119.600 0.131 0.000 2.240 89 M HA -0.015 4.800 4.480 0.559 0.000 0.333 89 M C -1.201 175.243 176.300 0.241 0.000 1.110 89 M CA 1.038 56.490 55.300 0.254 0.000 1.173 89 M CB 0.212 32.850 32.600 0.063 0.000 1.458 89 M HN -0.277 7.970 8.290 -0.073 0.000 0.458 90 Q N 0.776 120.716 119.800 0.234 0.000 2.943 90 Q HA 0.129 4.556 4.340 0.145 0.000 0.328 90 Q C -1.026 175.052 176.000 0.131 0.000 0.934 90 Q CA -1.167 54.733 55.803 0.161 0.000 0.782 90 Q CB 0.963 29.788 28.738 0.144 0.000 1.470 90 Q HN -0.080 8.361 8.270 0.285 0.000 0.503 91 A N 1.170 124.047 122.820 0.096 0.000 3.048 91 A HA -0.063 4.303 4.320 0.077 0.000 0.264 91 A C -0.802 176.826 177.584 0.073 0.000 1.796 91 A CA 0.009 52.092 52.037 0.076 0.000 1.445 91 A CB -1.640 17.394 19.000 0.057 0.000 1.074 91 A HN 0.384 8.587 8.150 0.089 0.000 0.621 92 R N 3.242 123.795 120.500 0.089 0.000 2.419 92 R HA 0.226 4.790 4.340 0.060 -0.188 0.305 92 R C -0.986 175.347 176.300 0.055 0.000 1.242 92 R CA -0.564 55.579 56.100 0.072 0.000 1.105 92 R CB -1.077 29.273 30.300 0.084 0.000 1.116 92 R HN -0.329 7.966 8.270 0.110 0.041 0.523 93 S N 5.135 120.860 115.700 0.042 0.000 2.843 93 S HA 0.175 4.664 4.470 0.032 0.000 0.301 93 S C -1.789 172.826 174.600 0.026 0.000 1.206 93 S CA -1.177 57.043 58.200 0.034 0.000 0.875 93 S CB 2.218 65.439 63.200 0.036 0.000 1.248 93 S HN 0.279 8.614 8.310 0.042 0.000 0.555 94 N N 0.827 119.540 118.700 0.022 0.000 2.427 94 N HA -0.194 4.556 4.740 0.017 0.000 0.269 94 N C 0.179 175.701 175.510 0.020 0.000 1.235 94 N CA 0.877 53.938 53.050 0.018 0.000 0.934 94 N CB -0.148 38.348 38.487 0.016 0.000 1.121 94 N HN 0.173 8.566 8.380 0.022 0.000 0.480 95 G N 4.251 113.062 108.800 0.019 0.000 2.617 95 G HA2 -0.210 3.760 3.960 0.017 0.000 0.197 95 G HA3 -0.210 3.762 3.960 0.020 0.000 0.197 95 G C -0.673 174.241 174.900 0.022 0.000 1.017 95 G CA -0.058 45.054 45.100 0.020 0.000 0.713 95 G HN 0.476 8.777 8.290 0.019 0.000 0.481 96 T N 1.375 115.945 114.554 0.027 0.000 3.237 96 T HA 0.143 4.510 4.350 0.029 0.000 0.319 96 T C -2.839 171.882 174.700 0.036 0.000 1.037 96 T CA 0.208 62.327 62.100 0.032 0.000 1.048 96 T CB 2.340 71.230 68.868 0.036 0.000 1.081 96 T HN -0.619 7.637 8.240 0.027 0.000 0.455 97 K N 4.822 125.243 120.400 0.035 0.000 2.723 97 K HA 0.335 4.681 4.320 0.044 0.000 0.229 97 K C -1.816 174.811 176.600 0.045 0.000 1.022 97 K CA -1.369 54.940 56.287 0.037 0.000 1.045 97 K CB 1.797 34.311 32.500 0.022 0.000 1.227 97 K HN -0.249 8.020 8.250 0.031 0.000 0.516 98 R N 5.349 125.885 120.500 0.059 0.000 2.423 98 R HA 0.356 4.730 4.340 0.057 0.000 0.293 98 R C -2.472 173.885 176.300 0.094 0.000 1.196 98 R CA -2.798 53.340 56.100 0.063 0.000 1.262 98 R CB -0.041 30.289 30.300 0.050 0.000 1.116 98 R HN 0.284 8.593 8.270 0.065 0.000 0.566 99 P HA 0.236 4.817 4.420 0.269 0.000 0.297 99 P C -1.589 175.817 177.300 0.177 0.000 1.319 99 P CA -0.802 62.454 63.100 0.261 0.000 0.810 99 P CB 1.590 33.469 31.700 0.299 0.000 0.947 100 A N 4.049 126.801 122.820 -0.113 0.000 2.594 100 A HA 0.211 4.042 4.320 -0.815 0.000 0.295 100 A C -1.988 174.930 177.584 -1.111 0.000 1.071 100 A CA -1.026 50.638 52.037 -0.621 0.000 0.685 100 A CB 2.350 21.185 19.000 -0.275 0.000 1.285 100 A HN -0.029 8.135 8.150 0.024 0.000 0.405 101 M N 0.133 118.884 119.600 -1.414 0.000 2.247 101 M HA 0.652 4.455 4.480 -1.423 -0.177 0.326 101 M C -0.926 175.109 176.300 -0.442 0.000 1.134 101 M CA -1.413 53.203 55.300 -1.139 0.000 1.136 101 M CB 0.672 32.790 32.600 -0.803 0.000 1.454 101 M HN -0.054 7.528 8.290 -1.180 0.000 0.467 102 L N -0.024 121.059 121.223 -0.233 0.000 2.439 102 L HA 0.028 4.333 4.340 -0.060 0.000 0.269 102 L C 0.350 177.187 176.870 -0.055 0.000 1.179 102 L CA -0.708 54.092 54.840 -0.067 0.000 0.828 102 L CB -0.224 41.865 42.059 0.051 0.000 1.106 102 L HN 0.250 8.343 8.230 -0.228 0.000 0.467 103 D N 2.981 123.365 120.400 -0.027 0.000 2.356 103 D HA -0.154 4.467 4.640 -0.031 0.000 0.272 103 D C 0.501 176.806 176.300 0.009 0.000 1.337 103 D CA 1.391 55.382 54.000 -0.016 0.000 0.970 103 D CB -0.081 40.713 40.800 -0.010 0.000 1.092 103 D HN -0.189 8.282 8.370 -0.017 -0.111 0.516 104 N N 5.382 124.089 118.700 0.012 0.000 2.348 104 N HA -0.453 4.315 4.740 0.047 0.000 0.185 104 N C 0.952 176.480 175.510 0.030 0.000 1.019 104 N CA 3.083 56.152 53.050 0.032 0.000 0.880 104 N CB 0.385 38.892 38.487 0.034 0.000 0.965 104 N HN 0.205 8.585 8.380 -0.001 0.000 0.437 105 E N -0.417 119.794 120.200 0.019 0.000 2.007 105 E HA -0.258 4.102 4.350 0.018 0.000 0.194 105 E C 1.535 178.147 176.600 0.020 0.000 0.999 105 E CA 2.597 59.007 56.400 0.017 0.000 0.811 105 E CB -0.345 29.360 29.700 0.010 0.000 0.762 105 E HN 0.016 8.353 8.360 0.013 0.031 0.450 106 A N -1.260 121.571 122.820 0.019 0.000 1.872 106 A HA -0.073 4.256 4.320 0.016 0.000 0.214 106 A C 1.227 178.830 177.584 0.032 0.000 1.187 106 A CA 2.494 54.542 52.037 0.019 0.000 0.614 106 A CB 0.014 19.021 19.000 0.013 0.000 0.826 106 A HN -0.573 7.586 8.150 0.015 0.000 0.442 107 D N -4.471 115.956 120.400 0.044 0.000 2.538 107 D HA 0.058 4.739 4.640 0.068 0.000 0.234 107 D C 0.105 176.458 176.300 0.089 0.000 1.191 107 D CA 0.027 54.069 54.000 0.071 0.000 0.828 107 D CB -0.668 40.183 40.800 0.084 0.000 0.981 107 D HN 0.061 8.453 8.370 0.038 0.000 0.490 108 G N -2.378 106.463 108.800 0.068 0.000 4.000 108 G HA2 0.147 4.162 3.960 0.092 0.000 0.260 108 G HA3 0.147 4.144 3.960 0.061 0.000 0.260 108 G C -1.133 173.798 174.900 0.052 0.000 1.047 108 G CA 0.286 45.428 45.100 0.069 0.000 0.860 108 G HN -0.559 7.649 8.290 0.052 0.113 0.464 109 N N 0.001 118.727 118.700 0.043 0.000 2.474 109 N HA 0.172 4.930 4.740 0.030 0.000 0.224 109 N C -0.303 175.224 175.510 0.028 0.000 1.092 109 N CA 0.927 53.995 53.050 0.031 0.000 0.844 109 N CB 2.227 40.728 38.487 0.023 0.000 1.381 109 N HN -0.241 8.067 8.380 0.044 0.099 0.458 110 K N -1.073 119.344 120.400 0.028 0.000 2.526 110 K HA 0.279 4.608 4.320 0.014 0.000 0.256 110 K C -0.512 176.101 176.600 0.022 0.000 1.035 110 K CA -2.097 54.201 56.287 0.018 0.000 1.011 110 K CB 0.719 33.224 32.500 0.008 0.000 1.343 110 K HN -0.488 7.782 8.250 0.032 0.000 0.510 111 T N -3.804 110.754 114.554 0.006 0.000 2.899 111 T HA 0.274 4.724 4.350 0.013 -0.092 0.295 111 T C 2.131 176.824 174.700 -0.011 0.000 1.033 111 T CA -0.810 61.290 62.100 -0.000 0.000 1.084 111 T CB 1.241 70.100 68.868 -0.016 0.000 0.979 111 T HN -0.317 8.124 8.240 -0.002 -0.202 0.532 112 M N 0.875 120.467 119.600 -0.013 0.000 2.595 112 M HA 0.021 4.505 4.480 0.006 0.000 0.248 112 M C 0.497 176.716 176.300 -0.134 0.000 1.119 112 M CA 2.373 57.656 55.300 -0.029 0.000 1.079 112 M CB -0.453 32.141 32.600 -0.011 0.000 1.472 112 M HN -0.183 8.103 8.290 -0.007 0.000 0.501 113 I N 1.912 122.409 120.570 -0.122 0.000 2.394 113 I HA -0.212 3.838 4.170 -0.200 0.000 0.251 113 I C 0.744 176.738 176.117 -0.205 0.000 1.136 113 I CA 1.237 62.440 61.300 -0.163 0.000 1.425 113 I CB 0.012 37.951 38.000 -0.102 0.000 1.079 113 I HN -0.475 7.625 8.210 -0.079 0.062 0.425 114 E N -1.780 118.326 120.200 -0.157 0.000 2.150 114 E HA -0.242 4.031 4.350 -0.128 0.000 0.193 114 E C 0.850 177.329 176.600 -0.202 0.000 0.985 114 E CA 2.437 58.753 56.400 -0.141 0.000 0.814 114 E CB -0.299 29.353 29.700 -0.080 0.000 0.752 114 E HN -0.590 7.664 8.360 -0.118 0.035 0.466 115 L N -4.345 116.708 121.223 -0.283 0.000 2.168 115 L HA -0.052 4.163 4.340 -0.208 0.000 0.203 115 L C 1.210 177.496 176.870 -0.975 0.000 1.078 115 L CA 1.313 55.918 54.840 -0.392 0.000 0.780 115 L CB 1.057 43.017 42.059 -0.164 0.000 0.939 115 L HN -0.849 7.085 8.230 -0.258 0.141 0.451 116 S N -3.360 111.586 115.700 -1.256 0.000 2.402 116 S HA -0.229 2.302 4.470 -3.232 0.000 0.229 116 S C 0.555 174.656 174.600 -0.832 0.000 1.021 116 S CA 2.023 59.255 58.200 -1.613 0.000 0.974 116 S CB 0.942 63.599 63.200 -0.904 0.000 0.800 116 S HN -0.532 7.276 8.310 -0.837 0.000 0.484 117 D N 0.896 121.002 120.400 -0.490 0.000 2.746 117 D HA -0.248 4.260 4.640 -0.220 0.000 0.236 117 D C -0.788 175.381 176.300 -0.219 0.000 1.129 117 D CA 1.087 54.921 54.000 -0.278 0.000 0.691 117 D CB -1.089 39.581 40.800 -0.216 0.000 1.077 117 D HN -0.497 7.555 8.370 -0.474 0.034 0.432 118 N N -7.405 111.163 118.700 -0.221 0.000 2.782 118 N HA -0.516 4.145 4.740 -0.132 0.000 0.251 118 N C -1.785 173.658 175.510 -0.112 0.000 1.101 118 N CA 1.821 54.788 53.050 -0.138 0.000 0.764 118 N CB -1.139 37.294 38.487 -0.089 0.000 1.122 118 N HN -0.083 8.110 8.380 -0.276 0.022 0.561 119 E N -2.528 117.582 120.200 -0.150 0.000 2.222 119 E HA 0.128 4.448 4.350 -0.050 0.000 0.272 119 E C -1.828 174.755 176.600 -0.030 0.000 0.982 119 E CA -1.478 54.875 56.400 -0.078 0.000 0.842 119 E CB 2.105 31.765 29.700 -0.067 0.000 1.144 119 E HN -0.300 7.869 8.360 -0.246 0.043 0.397 120 N N -1.088 117.616 118.700 0.007 0.000 2.452 120 N HA 0.281 5.250 4.740 0.063 -0.191 0.277 120 N C -2.395 173.121 175.510 0.012 0.000 1.078 120 N CA -1.717 51.351 53.050 0.029 0.000 0.947 120 N CB 1.184 39.686 38.487 0.024 0.000 1.655 120 N HN 0.099 8.479 8.380 -0.000 0.000 0.490 121 P HA 0.204 4.804 4.420 0.022 -0.167 0.287 121 P C -1.626 175.694 177.300 0.034 0.000 1.281 121 P CA -0.279 62.818 63.100 -0.005 0.000 0.781 121 P CB 0.441 32.101 31.700 -0.067 0.000 0.903 122 W N 7.301 128.521 121.300 -0.134 0.000 2.419 122 W HA 0.101 4.851 4.660 -0.122 -0.163 0.312 122 W C -1.128 175.294 176.519 -0.161 0.000 1.323 122 W CA -1.554 55.711 57.345 -0.134 0.000 1.293 122 W CB 0.290 29.676 29.460 -0.124 0.000 1.324 122 W HN 0.008 8.299 8.180 0.185 0.000 0.512 123 T N 10.414 124.788 114.554 -0.301 0.000 2.851 123 T HA 0.195 4.451 4.350 -0.441 -0.171 0.298 123 T C -1.073 173.193 174.700 -0.725 0.000 0.977 123 T CA 1.741 63.557 62.100 -0.474 0.000 1.126 123 T CB 0.256 68.890 68.868 -0.391 0.000 0.916 123 T HN 0.437 8.630 8.240 -0.077 0.000 0.529 124 I N 3.069 123.220 120.570 -0.698 0.000 2.918 124 I HA 0.514 4.399 4.170 -0.744 -0.161 0.301 124 I C -2.330 173.417 176.117 -0.617 0.000 1.312 124 I CA -1.084 59.795 61.300 -0.702 0.000 1.007 124 I CB 4.999 42.622 38.000 -0.628 0.000 1.281 124 I HN 0.475 8.391 8.210 -0.490 0.000 0.440 125 F N 1.249 121.230 119.950 0.052 0.000 2.480 125 F HA 0.661 5.369 4.527 0.030 -0.163 0.329 125 F C -1.028 174.818 175.800 0.077 0.000 1.091 125 F CA -2.186 55.846 58.000 0.053 0.000 0.972 125 F CB 2.587 41.600 39.000 0.021 0.000 1.150 125 F HN 0.391 8.687 8.300 -0.006 0.000 0.467 126 L N 0.849 122.184 121.223 0.188 0.000 2.307 126 L HA 0.465 5.037 4.340 0.188 -0.119 0.282 126 L C -0.828 176.157 176.870 0.192 0.000 1.051 126 L CA -0.968 53.954 54.840 0.135 0.000 0.804 126 L CB 2.268 44.258 42.059 -0.115 0.000 1.197 126 L HN -0.131 8.203 8.230 0.174 0.000 0.431 127 E N 4.714 125.044 120.200 0.217 0.000 2.288 127 E HA 0.381 4.675 4.350 -0.094 0.000 0.268 127 E C -1.317 175.459 176.600 0.293 0.000 0.885 127 E CA -1.979 54.473 56.400 0.087 0.000 0.767 127 E CB 3.804 33.495 29.700 -0.015 0.000 1.220 127 E HN 0.362 8.894 8.360 0.287 0.000 0.427 128 T N 0.000 114.647 114.554 0.155 0.000 3.816 128 T HA 0.000 4.585 4.350 0.199 -0.116 0.228 128 T CA 0.000 62.154 62.100 0.089 0.000 1.349 128 T CB 0.000 68.787 68.868 -0.136 0.000 0.612 128 T HN 0.000 8.212 8.240 -0.047 0.000 0.658