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 1ukx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMES YSQRQDHELQ ALEAIYGSDF QDLRPDARGR VREPPEINLV DATA SEQUENCE LYPQGLAGEE VYVQVELRVK CPPTYPDVVP EIDLKNAKGL SNESVNLLKS DATA SEQUENCE HLEELAKKQC GEVMIFELAH HVQSFLSEHN KSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 0.267 115.964 115.700 -0.005 0.000 3.521 2 S HA -0.164 4.302 4.470 -0.006 0.000 0.328 2 S C -1.124 173.472 174.600 -0.005 0.000 1.165 2 S CA 0.532 58.729 58.200 -0.005 0.000 0.941 2 S CB -0.081 63.116 63.200 -0.005 0.000 0.951 2 S HN -0.008 8.299 8.310 -0.005 0.000 0.539 3 S N -0.062 115.635 115.700 -0.005 0.000 2.501 3 S HA 0.408 4.875 4.470 -0.005 0.000 0.301 3 S C -0.620 173.977 174.600 -0.005 0.000 1.096 3 S CA -0.296 57.901 58.200 -0.005 0.000 1.063 3 S CB 1.726 64.924 63.200 -0.004 0.000 1.042 3 S HN -0.375 7.906 8.310 -0.005 0.026 0.494 4 G N 1.967 110.764 108.800 -0.005 0.000 2.428 4 G HA2 -0.024 3.934 3.960 -0.005 0.000 0.304 4 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.304 4 G C -1.694 173.203 174.900 -0.006 0.000 1.303 4 G CA -0.233 44.864 45.100 -0.005 0.000 0.825 4 G HN -0.037 8.250 8.290 -0.005 0.000 0.484 5 S N -0.185 115.512 115.700 -0.006 0.000 2.572 5 S HA -0.070 4.396 4.470 -0.006 0.000 0.267 5 S C 0.378 174.973 174.600 -0.008 0.000 1.361 5 S CA 0.252 58.448 58.200 -0.006 0.000 1.009 5 S CB 0.671 63.867 63.200 -0.005 0.000 0.888 5 S HN -0.129 8.178 8.310 -0.005 0.000 0.553 6 S N 3.195 118.890 115.700 -0.009 0.000 3.455 6 S HA -0.124 4.338 4.470 -0.013 0.000 0.288 6 S C -0.301 174.290 174.600 -0.014 0.000 1.231 6 S CA -0.002 58.191 58.200 -0.012 0.000 1.031 6 S CB -0.665 62.528 63.200 -0.012 0.000 1.570 6 S HN 0.231 8.536 8.310 -0.008 0.000 0.519 7 G N 3.229 112.020 108.800 -0.015 0.000 2.255 7 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.267 7 G HA3 -0.138 3.812 3.960 -0.017 0.000 0.267 7 G C -0.983 173.900 174.900 -0.028 0.000 1.177 7 G CA 0.160 45.249 45.100 -0.018 0.000 1.027 7 G HN -0.148 8.104 8.290 -0.014 0.030 0.437 8 M N 4.271 123.854 119.600 -0.030 0.000 2.126 8 M HA 0.181 4.626 4.480 -0.058 0.000 0.217 8 M C -0.668 175.606 176.300 -0.044 0.000 0.873 8 M CA -0.392 54.883 55.300 -0.042 0.000 0.707 8 M CB 0.770 33.350 32.600 -0.032 0.000 1.515 8 M HN 0.292 8.569 8.290 -0.022 0.000 0.369 9 E N 2.334 122.501 120.200 -0.055 0.000 4.034 9 E HA 0.139 4.566 4.350 -0.033 -0.096 0.297 9 E C -0.884 175.656 176.600 -0.100 0.000 1.372 9 E CA -0.656 55.713 56.400 -0.052 0.000 1.555 9 E CB 0.917 30.602 29.700 -0.025 0.000 1.488 9 E HN -0.213 8.109 8.360 -0.063 0.000 0.782 10 S N -3.537 112.101 115.700 -0.103 0.000 2.596 10 S HA 0.206 4.489 4.470 -0.312 0.000 0.270 10 S C 0.118 174.652 174.600 -0.110 0.000 1.155 10 S CA -0.650 57.453 58.200 -0.161 0.000 0.827 10 S CB 1.766 64.935 63.200 -0.051 0.000 1.130 10 S HN -0.190 8.088 8.310 -0.055 0.000 0.467 11 Y N 2.834 123.172 120.300 0.063 0.000 2.181 11 Y HA -0.391 4.217 4.550 0.096 0.000 0.288 11 Y C 2.381 178.346 175.900 0.107 0.000 1.146 11 Y CA 4.209 62.363 58.100 0.090 0.000 1.164 11 Y CB -0.336 38.178 38.460 0.089 0.000 0.982 11 Y HN 0.678 8.804 8.280 -0.256 0.000 0.515 12 S N -2.619 113.215 115.700 0.224 0.000 2.419 12 S HA -0.354 4.391 4.470 0.162 -0.177 0.233 12 S C 2.162 176.838 174.600 0.127 0.000 1.016 12 S CA 2.600 60.892 58.200 0.153 0.000 0.974 12 S CB -0.926 62.337 63.200 0.105 0.000 0.786 12 S HN 0.323 8.757 8.310 0.207 0.000 0.492 13 Q N 2.719 122.582 119.800 0.105 0.000 1.990 13 Q HA -0.310 4.068 4.340 0.063 0.000 0.200 13 Q C 2.482 178.578 176.000 0.160 0.000 0.980 13 Q CA 3.007 58.863 55.803 0.088 0.000 0.832 13 Q CB -0.154 28.613 28.738 0.049 0.000 0.897 13 Q HN -0.558 7.631 8.270 0.093 0.137 0.427 14 R N -1.436 119.177 120.500 0.188 0.000 2.117 14 R HA -0.358 4.142 4.340 0.267 0.000 0.243 14 R C 2.932 179.405 176.300 0.288 0.000 1.143 14 R CA 3.620 59.863 56.100 0.239 0.000 0.968 14 R CB -0.224 30.200 30.300 0.206 0.000 0.863 14 R HN -0.208 8.150 8.270 0.146 0.000 0.444 15 Q N -1.368 118.599 119.800 0.279 0.000 1.990 15 Q HA -0.335 4.188 4.340 0.305 0.000 0.200 15 Q C 1.942 178.050 176.000 0.181 0.000 0.980 15 Q CA 3.465 59.411 55.803 0.239 0.000 0.832 15 Q CB 0.031 28.873 28.738 0.173 0.000 0.897 15 Q HN 0.003 8.416 8.270 0.262 0.014 0.427 16 D N -1.083 119.409 120.400 0.154 0.000 2.264 16 D HA -0.250 4.462 4.640 0.119 0.000 0.208 16 D C 2.078 178.467 176.300 0.148 0.000 0.966 16 D CA 2.681 56.756 54.000 0.124 0.000 0.864 16 D CB 0.208 41.059 40.800 0.085 0.000 0.933 16 D HN -0.264 8.194 8.370 0.148 0.000 0.499 17 H N 0.316 119.441 119.070 0.091 0.000 2.319 17 H HA -0.354 4.244 4.556 0.069 0.000 0.299 17 H C 2.053 177.445 175.328 0.108 0.000 1.092 17 H CA 3.452 59.552 56.048 0.087 0.000 1.302 17 H CB 0.517 30.331 29.762 0.086 0.000 1.373 17 H HN 0.039 8.450 8.280 0.270 0.031 0.497 18 E N -0.631 119.745 120.200 0.293 0.000 2.047 18 E HA -0.350 4.215 4.350 0.358 0.000 0.191 18 E C 2.388 179.065 176.600 0.127 0.000 0.987 18 E CA 2.742 59.302 56.400 0.267 0.000 0.799 18 E CB -0.135 29.716 29.700 0.251 0.000 0.752 18 E HN -0.678 7.766 8.360 0.289 0.090 0.449 19 L N -1.230 120.027 121.223 0.056 0.000 1.997 19 L HA -0.424 3.766 4.340 -0.251 0.000 0.216 19 L C 2.557 179.368 176.870 -0.098 0.000 1.074 19 L CA 3.024 57.837 54.840 -0.045 0.000 0.763 19 L CB -1.074 41.069 42.059 0.140 0.000 0.890 19 L HN -0.447 7.846 8.230 0.105 0.000 0.434 20 Q N -2.214 117.613 119.800 0.044 0.000 2.135 20 Q HA -0.419 3.952 4.340 0.051 0.000 0.204 20 Q C 2.522 178.550 176.000 0.048 0.000 0.981 20 Q CA 3.088 58.922 55.803 0.052 0.000 0.856 20 Q CB -0.223 28.556 28.738 0.068 0.000 0.902 20 Q HN -0.035 8.291 8.270 0.093 0.000 0.425 21 A N -0.595 122.295 122.820 0.116 0.000 1.930 21 A HA -0.202 4.191 4.320 0.122 0.000 0.217 21 A C 2.096 179.808 177.584 0.212 0.000 1.175 21 A CA 2.784 54.931 52.037 0.182 0.000 0.627 21 A CB -0.723 18.434 19.000 0.261 0.000 0.815 21 A HN -0.592 7.551 8.150 0.155 0.100 0.443 22 L N -1.882 119.346 121.223 0.008 0.000 2.141 22 L HA -0.430 3.977 4.340 0.111 0.000 0.209 22 L C 1.988 178.699 176.870 -0.266 0.000 1.094 22 L CA 3.175 57.867 54.840 -0.248 0.000 0.763 22 L CB -0.474 41.017 42.059 -0.947 0.000 0.908 22 L HN 0.234 8.325 8.230 -0.082 0.090 0.437 23 E N -1.353 118.672 120.200 -0.292 0.000 2.150 23 E HA -0.367 4.073 4.350 0.149 0.000 0.193 23 E C 1.436 178.083 176.600 0.080 0.000 0.985 23 E CA 2.784 59.188 56.400 0.007 0.000 0.814 23 E CB 0.040 29.799 29.700 0.099 0.000 0.752 23 E HN -0.229 7.832 8.360 -0.304 0.116 0.466 24 A N -0.494 122.358 122.820 0.053 0.000 1.854 24 A HA -0.162 4.191 4.320 0.056 0.000 0.214 24 A C 1.976 179.584 177.584 0.039 0.000 1.192 24 A CA 2.456 54.525 52.037 0.052 0.000 0.611 24 A CB -0.509 18.517 19.000 0.042 0.000 0.832 24 A HN -0.752 7.273 8.150 0.036 0.147 0.442 25 I N -2.288 118.299 120.570 0.028 0.000 2.127 25 I HA -0.359 3.757 4.170 -0.089 0.000 0.241 25 I C 1.685 177.680 176.117 -0.203 0.000 1.075 25 I CA 2.931 64.169 61.300 -0.104 0.000 1.334 25 I CB -0.119 37.834 38.000 -0.078 0.000 1.040 25 I HN -0.319 7.937 8.210 0.077 0.000 0.405 26 Y N -3.950 116.403 120.300 0.088 0.000 2.353 26 Y HA -0.042 4.579 4.550 0.119 0.000 0.294 26 Y C 1.339 177.312 175.900 0.122 0.000 1.135 26 Y CA 1.486 59.653 58.100 0.113 0.000 1.176 26 Y CB 1.917 40.452 38.460 0.125 0.000 1.124 26 Y HN -0.103 8.294 8.280 0.195 0.000 0.537 27 G N -1.649 107.321 108.800 0.284 0.000 5.306 27 G HA2 -0.504 3.727 3.960 0.211 0.000 0.318 27 G HA3 -0.504 3.562 3.960 0.176 0.000 0.318 27 G C 0.630 175.694 174.900 0.274 0.000 1.413 27 G CA 1.645 46.884 45.100 0.232 0.000 0.981 27 G HN -0.479 7.982 8.290 0.285 0.000 0.788 28 S N 3.127 118.967 115.700 0.233 0.000 2.632 28 S HA 0.426 5.144 4.470 0.155 -0.155 0.237 28 S C 0.086 174.781 174.600 0.158 0.000 1.037 28 S CA -0.664 57.638 58.200 0.170 0.000 1.009 28 S CB 0.941 64.212 63.200 0.118 0.000 0.974 28 S HN -0.201 8.240 8.310 0.218 0.000 0.544 29 D N 2.115 122.648 120.400 0.223 0.000 2.178 29 D HA -0.244 4.460 4.640 0.106 0.000 0.201 29 D C -0.301 176.028 176.300 0.047 0.000 0.980 29 D CA 2.520 56.605 54.000 0.143 0.000 0.842 29 D CB -0.280 40.644 40.800 0.206 0.000 0.948 29 D HN -0.170 8.381 8.370 0.301 0.000 0.472 30 F N 0.680 120.594 119.950 -0.059 0.000 2.443 30 F HA 0.394 4.977 4.527 -0.192 -0.171 0.353 30 F C -1.796 173.979 175.800 -0.042 0.000 1.101 30 F CA 0.009 57.952 58.000 -0.094 0.000 1.226 30 F CB 1.295 40.290 39.000 -0.008 0.000 1.140 30 F HN -0.603 7.879 8.300 0.354 0.030 0.557 31 Q N 6.061 125.462 119.800 -0.665 0.000 2.305 31 Q HA 0.282 4.186 4.340 -0.726 0.000 0.271 31 Q C -2.422 172.879 176.000 -1.165 0.000 1.046 31 Q CA -1.625 53.711 55.803 -0.779 0.000 0.798 31 Q CB 4.686 33.211 28.738 -0.354 0.000 1.286 31 Q HN 0.383 8.237 8.270 -0.695 0.000 0.435 32 D N 3.612 123.317 120.400 -1.158 0.000 2.339 32 D HA -0.039 4.289 4.640 -0.520 0.000 0.245 32 D C -0.589 175.528 176.300 -0.305 0.000 1.115 32 D CA -0.115 53.546 54.000 -0.564 0.000 0.917 32 D CB 0.782 41.428 40.800 -0.257 0.000 1.192 32 D HN 0.099 7.905 8.370 -0.940 0.000 0.428 33 L N -0.569 120.539 121.223 -0.193 0.000 3.184 33 L HA 0.259 4.521 4.340 -0.130 0.000 0.283 33 L C 0.332 177.152 176.870 -0.084 0.000 1.218 33 L CA -0.568 54.193 54.840 -0.132 0.000 1.028 33 L CB 1.173 43.156 42.059 -0.126 0.000 1.400 33 L HN 0.475 8.602 8.230 -0.171 0.000 0.591 34 R N 0.989 121.448 120.500 -0.068 0.000 2.570 34 R HA -0.009 4.307 4.340 -0.040 0.000 0.277 34 R C -0.597 175.684 176.300 -0.031 0.000 1.039 34 R CA -0.741 55.335 56.100 -0.039 0.000 1.065 34 R CB 0.159 30.447 30.300 -0.019 0.000 0.964 34 R HN -0.233 8.346 8.270 -0.078 -0.356 0.428 35 P HA 0.086 4.494 4.420 -0.020 0.000 0.249 35 P C -1.460 175.834 177.300 -0.010 0.000 1.241 35 P CA -0.130 62.959 63.100 -0.018 0.000 0.781 35 P CB 0.323 32.012 31.700 -0.018 0.000 1.088 36 D N -0.287 120.110 120.400 -0.006 0.000 2.423 36 D HA -0.192 4.450 4.640 0.003 0.000 0.238 36 D C -0.949 175.352 176.300 0.002 0.000 1.142 36 D CA 1.566 55.567 54.000 0.002 0.000 0.884 36 D CB 0.608 41.413 40.800 0.008 0.000 1.199 36 D HN -0.544 7.709 8.370 -0.009 0.112 0.438 37 A N 4.044 126.867 122.820 0.005 0.000 2.515 37 A HA 0.177 4.501 4.320 0.006 0.000 0.296 37 A C -1.898 175.690 177.584 0.008 0.000 1.094 37 A CA -1.100 50.941 52.037 0.005 0.000 0.718 37 A CB 2.660 21.662 19.000 0.003 0.000 1.307 37 A HN 0.141 8.294 8.150 0.006 0.000 0.408 38 R N 0.911 121.416 120.500 0.008 0.000 2.401 38 R HA -0.187 4.158 4.340 0.009 0.000 0.299 38 R C 0.905 177.209 176.300 0.007 0.000 1.064 38 R CA 0.723 56.827 56.100 0.008 0.000 1.000 38 R CB -0.548 29.757 30.300 0.007 0.000 0.973 38 R HN 0.298 8.572 8.270 0.007 0.000 0.438 39 G N 4.522 113.327 108.800 0.007 0.000 2.401 39 G HA2 -0.254 3.710 3.960 0.007 0.000 0.283 39 G HA3 -0.254 3.709 3.960 0.005 0.000 0.283 39 G C -1.290 173.613 174.900 0.006 0.000 1.117 39 G CA -0.029 45.075 45.100 0.006 0.000 1.051 39 G HN 0.248 8.543 8.290 0.009 0.000 0.510 40 R N -1.055 119.450 120.500 0.008 0.000 2.831 40 R HA 0.244 4.587 4.340 0.006 0.000 0.266 40 R C -1.238 175.068 176.300 0.010 0.000 1.051 40 R CA -0.727 55.377 56.100 0.007 0.000 0.943 40 R CB 2.394 32.697 30.300 0.006 0.000 1.228 40 R HN -0.293 7.982 8.270 0.009 0.000 0.467 41 V N -1.243 118.676 119.914 0.010 0.000 3.032 41 V HA -0.003 4.126 4.120 0.015 0.000 0.307 41 V C 0.133 176.237 176.094 0.016 0.000 1.097 41 V CA -0.054 62.254 62.300 0.013 0.000 1.191 41 V CB 0.613 32.442 31.823 0.010 0.000 0.964 41 V HN 0.042 8.237 8.190 0.007 0.000 0.494 42 R N 3.318 123.832 120.500 0.022 0.000 2.590 42 R HA -0.113 4.243 4.340 0.027 0.000 0.274 42 R C -0.525 175.787 176.300 0.020 0.000 1.061 42 R CA 0.448 56.565 56.100 0.028 0.000 1.081 42 R CB 0.414 30.739 30.300 0.042 0.000 0.984 42 R HN 0.100 8.384 8.270 0.024 0.000 0.448 43 E N 2.463 122.673 120.200 0.017 0.000 2.446 43 E HA 0.335 4.689 4.350 0.007 0.000 0.276 43 E C -2.453 174.150 176.600 0.004 0.000 0.969 43 E CA -3.143 53.262 56.400 0.007 0.000 0.800 43 E CB 2.000 31.699 29.700 -0.001 0.000 1.341 43 E HN 0.071 8.442 8.360 0.019 0.000 0.460 44 P HA 0.149 4.560 4.420 -0.016 0.000 0.263 44 P C -1.960 175.324 177.300 -0.026 0.000 1.195 44 P CA -1.219 61.868 63.100 -0.021 0.000 0.762 44 P CB -0.362 31.318 31.700 -0.033 0.000 0.799 45 P HA -0.064 4.349 4.420 -0.011 0.000 0.259 45 P C -1.343 175.926 177.300 -0.051 0.000 1.635 45 P CA -0.459 62.626 63.100 -0.025 0.000 1.199 45 P CB -0.511 31.183 31.700 -0.010 0.000 1.850 46 E N 3.576 123.742 120.200 -0.057 0.000 2.344 46 E HA 0.056 4.591 4.350 -0.081 -0.234 0.270 46 E C -0.359 176.183 176.600 -0.097 0.000 1.021 46 E CA 0.087 56.441 56.400 -0.076 0.000 0.887 46 E CB 1.329 30.986 29.700 -0.072 0.000 0.997 46 E HN -0.323 7.986 8.360 -0.047 0.023 0.429 47 I N -0.340 120.166 120.570 -0.106 0.000 3.145 47 I HA 0.839 4.965 4.170 -0.256 -0.109 0.313 47 I C -2.567 173.455 176.117 -0.159 0.000 1.122 47 I CA -2.509 58.696 61.300 -0.158 0.000 0.987 47 I CB 4.446 42.437 38.000 -0.015 0.000 1.236 47 I HN 0.565 8.718 8.210 -0.095 0.000 0.453 48 N N 0.411 118.981 118.700 -0.217 0.000 2.295 48 N HA 0.652 5.496 4.740 -0.141 -0.189 0.293 48 N C -2.033 173.377 175.510 -0.166 0.000 1.040 48 N CA -0.701 52.243 53.050 -0.176 0.000 0.840 48 N CB 3.780 42.157 38.487 -0.183 0.000 1.468 48 N HN 0.615 8.683 8.380 -0.349 0.103 0.478 49 L N 5.631 126.762 121.223 -0.153 0.000 2.372 49 L HA 0.506 4.948 4.340 -0.192 -0.218 0.273 49 L C -1.186 175.557 176.870 -0.213 0.000 0.989 49 L CA -1.193 53.524 54.840 -0.204 0.000 0.841 49 L CB 3.665 45.557 42.059 -0.279 0.000 1.225 49 L HN 0.762 8.905 8.230 -0.144 0.000 0.414 50 V N 6.433 126.219 119.914 -0.213 0.000 2.521 50 V HA -0.158 3.778 4.120 -0.306 0.000 0.286 50 V C -0.844 175.041 176.094 -0.348 0.000 1.034 50 V CA 1.065 63.184 62.300 -0.301 0.000 1.045 50 V CB -0.382 31.282 31.823 -0.266 0.000 0.974 50 V HN 0.444 8.418 8.190 -0.172 0.113 0.480 51 L N 6.052 127.024 121.223 -0.418 0.000 2.409 51 L HA 0.385 4.694 4.340 -0.052 0.000 0.262 51 L C -1.964 174.767 176.870 -0.232 0.000 0.992 51 L CA -1.192 53.524 54.840 -0.207 0.000 0.817 51 L CB 3.744 45.768 42.059 -0.059 0.000 1.350 51 L HN -0.149 7.824 8.230 -0.428 0.000 0.411 52 Y N -2.052 118.291 120.300 0.073 0.000 2.638 52 Y HA 0.465 5.056 4.550 0.068 0.000 0.339 52 Y C -2.236 173.695 175.900 0.052 0.000 1.084 52 Y CA -2.917 55.222 58.100 0.065 0.000 1.068 52 Y CB 2.553 41.052 38.460 0.064 0.000 1.294 52 Y HN 0.064 8.514 8.280 0.285 0.000 0.480 53 P HA 0.128 4.642 4.420 0.071 -0.052 0.281 53 P C -1.023 176.305 177.300 0.047 0.000 1.286 53 P CA -1.197 61.955 63.100 0.086 0.000 0.772 53 P CB 0.075 31.793 31.700 0.030 0.000 0.862 54 Q N 5.108 124.923 119.800 0.025 0.000 2.326 54 Q HA -0.489 3.859 4.340 0.013 0.000 0.314 54 Q C 1.194 177.176 176.000 -0.029 0.000 1.091 54 Q CA 1.951 57.752 55.803 -0.002 0.000 0.974 54 Q CB 0.346 29.070 28.738 -0.023 0.000 1.220 54 Q HN 0.095 8.380 8.270 0.025 0.000 0.398 55 G N 5.066 113.846 108.800 -0.033 0.000 2.784 55 G HA2 -0.317 3.621 3.960 -0.035 0.000 0.204 55 G HA3 -0.317 3.612 3.960 -0.051 0.000 0.204 55 G C 0.365 175.237 174.900 -0.046 0.000 1.300 55 G CA 0.196 45.271 45.100 -0.042 0.000 0.863 55 G HN 0.371 8.646 8.290 -0.026 0.000 0.541 56 L N 3.771 124.960 121.223 -0.056 0.000 2.201 56 L HA -0.230 4.085 4.340 -0.042 0.000 0.212 56 L C 0.282 177.110 176.870 -0.071 0.000 1.105 56 L CA 0.795 55.603 54.840 -0.053 0.000 0.775 56 L CB 0.252 42.286 42.059 -0.042 0.000 0.913 56 L HN -0.205 7.933 8.230 -0.058 0.057 0.440 57 A N -3.603 119.159 122.820 -0.096 0.000 6.226 57 A HA -0.342 3.904 4.320 -0.124 0.000 0.254 57 A C -0.311 177.138 177.584 -0.226 0.000 2.160 57 A CA 0.314 52.275 52.037 -0.126 0.000 0.705 57 A CB -1.058 17.901 19.000 -0.068 0.000 1.036 57 A HN -0.408 7.672 8.150 -0.081 0.022 0.366 58 G N -1.393 107.289 108.800 -0.196 0.000 2.924 58 G HA2 -0.051 3.651 3.960 -0.429 0.000 0.273 58 G HA3 -0.051 3.827 3.960 -0.136 0.000 0.273 58 G C -1.162 173.651 174.900 -0.144 0.000 0.734 58 G CA 0.598 45.561 45.100 -0.228 0.000 2.065 58 G HN 0.230 8.448 8.290 -0.120 0.000 0.580 59 E N 1.815 121.920 120.200 -0.157 0.000 2.109 59 E HA 0.169 4.490 4.350 -0.048 0.000 0.168 59 E C -0.126 176.448 176.600 -0.043 0.000 1.133 59 E CA -0.810 55.547 56.400 -0.072 0.000 0.857 59 E CB 1.230 30.896 29.700 -0.057 0.000 2.101 59 E HN -0.296 7.876 8.360 -0.249 0.039 0.480 60 E N 1.235 121.438 120.200 0.004 0.000 2.005 60 E HA -0.164 4.198 4.350 0.021 0.000 0.198 60 E C -0.304 176.342 176.600 0.077 0.000 1.010 60 E CA 1.556 57.979 56.400 0.039 0.000 0.825 60 E CB 0.567 30.307 29.700 0.066 0.000 0.769 60 E HN 0.340 8.705 8.360 0.009 0.000 0.456 61 V N -5.600 114.406 119.914 0.152 0.000 3.734 61 V HA -0.355 3.918 4.120 0.255 0.000 0.532 61 V C -0.980 175.332 176.094 0.365 0.000 0.682 61 V CA 1.160 63.602 62.300 0.236 0.000 2.093 61 V CB -0.054 31.840 31.823 0.119 0.000 2.495 61 V HN 0.109 8.389 8.190 0.150 0.000 0.517 62 Y N -0.028 120.308 120.300 0.061 0.000 3.213 62 Y HA 0.124 4.698 4.550 0.040 0.000 0.168 62 Y C -0.490 175.451 175.900 0.068 0.000 0.880 62 Y CA 0.457 58.587 58.100 0.050 0.000 1.806 62 Y CB 1.684 40.163 38.460 0.032 0.000 1.369 62 Y HN -0.134 8.367 8.280 0.368 0.000 0.377 63 V N -4.747 115.330 119.914 0.271 0.000 2.834 63 V HA 0.059 4.361 4.120 0.148 -0.093 0.301 63 V C -0.760 175.445 176.094 0.185 0.000 1.066 63 V CA -1.575 60.832 62.300 0.179 0.000 1.052 63 V CB 0.763 32.677 31.823 0.150 0.000 1.021 63 V HN -0.384 7.979 8.190 0.288 0.000 0.480 64 Q N -0.509 119.367 119.800 0.127 0.000 2.575 64 Q HA 0.423 4.813 4.340 0.083 0.000 0.290 64 Q C -2.415 173.586 176.000 0.001 0.000 0.963 64 Q CA -1.029 54.812 55.803 0.063 0.000 0.783 64 Q CB 3.874 32.627 28.738 0.025 0.000 1.467 64 Q HN -0.261 8.068 8.270 0.098 0.000 0.402 65 V N -1.279 118.599 119.914 -0.060 0.000 3.087 65 V HA 0.332 4.413 4.120 -0.065 0.000 0.306 65 V C -2.394 173.621 176.094 -0.132 0.000 1.187 65 V CA -1.895 60.362 62.300 -0.072 0.000 0.999 65 V CB 4.780 36.584 31.823 -0.032 0.000 1.049 65 V HN -0.105 8.015 8.190 -0.117 0.000 0.431 66 E N 3.805 123.932 120.200 -0.123 0.000 2.331 66 E HA 0.243 4.646 4.350 -0.173 -0.157 0.272 66 E C -1.389 175.146 176.600 -0.108 0.000 1.036 66 E CA -0.524 55.795 56.400 -0.135 0.000 0.864 66 E CB 1.722 31.351 29.700 -0.119 0.000 1.035 66 E HN 0.112 8.415 8.360 -0.095 0.000 0.408 67 L N 4.088 125.242 121.223 -0.115 0.000 2.257 67 L HA 0.293 4.689 4.340 -0.084 -0.107 0.290 67 L C -1.660 175.150 176.870 -0.100 0.000 1.044 67 L CA -0.624 54.158 54.840 -0.097 0.000 0.810 67 L CB 1.844 43.844 42.059 -0.097 0.000 1.193 67 L HN 0.734 8.767 8.230 -0.137 0.115 0.425 68 R N 6.497 126.944 120.500 -0.088 0.000 2.445 68 R HA 0.825 5.316 4.340 -0.097 -0.209 0.308 68 R C -1.636 174.615 176.300 -0.082 0.000 0.961 68 R CA -2.358 53.689 56.100 -0.087 0.000 0.862 68 R CB 2.409 32.662 30.300 -0.079 0.000 1.144 68 R HN 0.974 9.197 8.270 -0.080 0.000 0.447 69 V N 3.946 123.807 119.914 -0.088 0.000 2.851 69 V HA 0.292 4.361 4.120 -0.085 0.000 0.307 69 V C -1.291 174.742 176.094 -0.102 0.000 1.129 69 V CA -0.799 61.444 62.300 -0.096 0.000 0.932 69 V CB 3.793 35.550 31.823 -0.110 0.000 1.024 69 V HN -0.048 8.086 8.190 -0.093 0.000 0.426 70 K N 4.070 124.409 120.400 -0.101 0.000 2.365 70 K HA 0.102 4.370 4.320 -0.086 0.000 0.195 70 K C -1.180 175.349 176.600 -0.118 0.000 1.079 70 K CA 0.022 56.253 56.287 -0.093 0.000 0.979 70 K CB 1.064 33.524 32.500 -0.066 0.000 0.929 70 K HN 0.484 8.678 8.250 -0.093 0.000 0.523 71 C N -3.039 116.165 119.300 -0.159 0.000 0.169 71 C HA -0.250 4.107 4.460 -0.172 0.000 0.017 71 C C -2.036 172.916 174.990 -0.063 0.000 0.171 71 C CA -0.466 58.448 59.018 -0.174 0.000 0.502 71 C CB -0.665 26.881 27.740 -0.323 0.000 3.212 71 C HN 0.005 8.146 8.230 -0.148 0.000 1.118 72 P HA 0.156 4.561 4.420 -0.025 0.000 0.272 72 P C -0.611 176.676 177.300 -0.022 0.000 1.240 72 P CA -0.874 62.215 63.100 -0.018 0.000 0.791 72 P CB -0.261 31.426 31.700 -0.021 0.000 0.978 73 P HA 0.071 4.506 4.420 0.025 0.000 0.242 73 P C -1.055 176.157 177.300 -0.146 0.000 1.197 73 P CA 1.189 64.276 63.100 -0.021 0.000 0.765 73 P CB -0.112 31.592 31.700 0.006 0.000 0.936 74 T N -8.076 106.266 114.554 -0.354 0.000 3.043 74 T HA 0.033 3.059 4.350 -2.207 0.000 0.272 74 T C -0.043 174.217 174.700 -0.734 0.000 0.990 74 T CA -1.443 60.046 62.100 -1.018 0.000 0.897 74 T CB 0.658 69.142 68.868 -0.641 0.000 1.111 74 T HN -0.560 7.475 8.240 -0.205 0.081 0.529 75 Y N 6.693 126.793 120.300 -0.332 0.000 2.805 75 Y HA -0.114 4.542 4.550 -0.128 -0.183 0.337 75 Y C -1.785 174.113 175.900 -0.003 0.000 1.252 75 Y CA 0.068 58.089 58.100 -0.133 0.000 1.515 75 Y CB 0.749 39.176 38.460 -0.054 0.000 1.305 75 Y HN -0.632 7.545 8.280 0.002 0.103 0.600 76 P HA 0.118 3.900 4.420 -1.249 -0.111 0.257 76 P C -0.117 176.994 177.300 -0.315 0.000 1.325 76 P CA 0.075 62.675 63.100 -0.834 0.000 0.850 76 P CB 0.661 31.830 31.700 -0.884 0.000 1.324 77 D N 0.115 120.411 120.400 -0.173 0.000 2.221 77 D HA -0.269 4.349 4.640 -0.038 0.000 0.204 77 D C -0.407 175.826 176.300 -0.110 0.000 0.982 77 D CA 2.897 56.840 54.000 -0.095 0.000 0.857 77 D CB 0.667 41.416 40.800 -0.085 0.000 0.934 77 D HN 0.118 8.298 8.370 -0.192 0.075 0.475 78 V N -4.682 115.153 119.914 -0.132 0.000 3.167 78 V HA 0.239 4.318 4.120 -0.068 0.000 0.310 78 V C -1.626 174.442 176.094 -0.043 0.000 1.207 78 V CA -2.816 59.437 62.300 -0.077 0.000 1.059 78 V CB 3.171 34.956 31.823 -0.062 0.000 1.079 78 V HN -0.921 7.126 8.190 -0.170 0.041 0.446 79 V N -2.449 117.461 119.914 -0.006 0.000 2.740 79 V HA 0.108 4.256 4.120 0.047 0.000 0.303 79 V C -1.262 174.903 176.094 0.118 0.000 1.054 79 V CA -1.543 60.784 62.300 0.045 0.000 1.106 79 V CB -0.767 31.065 31.823 0.015 0.000 0.957 79 V HN 0.139 8.318 8.190 -0.019 0.000 0.486 80 P HA 0.014 4.497 4.420 0.105 0.000 0.276 80 P C -0.837 176.483 177.300 0.034 0.000 1.261 80 P CA -0.800 62.375 63.100 0.125 0.000 0.800 80 P CB 0.788 32.544 31.700 0.092 0.000 1.066 81 E N -1.190 119.005 120.200 -0.008 0.000 2.371 81 E HA 0.061 4.400 4.350 -0.017 0.000 0.257 81 E C -0.178 176.401 176.600 -0.035 0.000 1.134 81 E CA -0.173 56.213 56.400 -0.024 0.000 0.919 81 E CB 1.001 30.681 29.700 -0.033 0.000 1.025 81 E HN 0.084 8.430 8.360 -0.025 0.000 0.438 82 I N -0.476 120.070 120.570 -0.039 0.000 2.548 82 I HA 0.195 4.334 4.170 -0.053 0.000 0.287 82 I C -1.526 174.560 176.117 -0.052 0.000 1.103 82 I CA -0.548 60.724 61.300 -0.048 0.000 1.049 82 I CB 3.499 41.473 38.000 -0.044 0.000 1.232 82 I HN 0.097 8.285 8.210 -0.036 0.000 0.429 83 D N 7.818 128.183 120.400 -0.058 0.000 2.819 83 D HA 0.290 4.896 4.640 -0.057 0.000 0.232 83 D C -2.278 173.984 176.300 -0.064 0.000 1.160 83 D CA -1.061 52.904 54.000 -0.058 0.000 0.858 83 D CB 4.552 45.321 40.800 -0.053 0.000 1.610 83 D HN 0.637 8.970 8.370 -0.062 0.000 0.481 84 L N 3.215 124.400 121.223 -0.063 0.000 2.353 84 L HA 0.720 5.245 4.340 -0.069 -0.226 0.270 84 L C -0.554 176.282 176.870 -0.056 0.000 1.003 84 L CA -1.574 53.227 54.840 -0.065 0.000 0.862 84 L CB 1.227 43.243 42.059 -0.071 0.000 1.221 84 L HN 0.346 8.540 8.230 -0.059 0.000 0.430 85 K N 2.928 123.293 120.400 -0.058 0.000 2.306 85 K HA 0.371 4.665 4.320 -0.044 0.000 0.236 85 K C -0.408 176.161 176.600 -0.051 0.000 1.013 85 K CA -3.139 53.117 56.287 -0.051 0.000 0.857 85 K CB 2.798 35.266 32.500 -0.054 0.000 1.214 85 K HN 0.166 8.376 8.250 -0.067 0.000 0.449 86 N N -3.640 115.035 118.700 -0.040 0.000 2.721 86 N HA -0.389 4.335 4.740 -0.026 0.000 0.249 86 N C -0.665 174.828 175.510 -0.028 0.000 1.072 86 N CA 0.856 53.886 53.050 -0.034 0.000 0.710 86 N CB -1.048 37.414 38.487 -0.040 0.000 0.993 86 N HN 0.465 8.823 8.380 -0.036 0.000 0.547 87 A N -2.003 120.803 122.820 -0.022 0.000 2.483 87 A HA -0.046 4.439 4.320 -0.012 -0.172 0.238 87 A C -0.135 177.453 177.584 0.007 0.000 1.070 87 A CA 0.479 52.511 52.037 -0.008 0.000 0.770 87 A CB 0.909 19.906 19.000 -0.005 0.000 1.008 87 A HN -0.087 8.033 8.150 -0.025 0.015 0.497 88 K N 2.926 123.341 120.400 0.026 0.000 2.385 88 K HA 0.226 4.563 4.320 0.028 0.000 0.248 88 K C 0.628 177.264 176.600 0.060 0.000 0.955 88 K CA -1.206 55.105 56.287 0.041 0.000 0.816 88 K CB 2.407 34.940 32.500 0.056 0.000 1.250 88 K HN 0.220 8.489 8.250 0.031 0.000 0.434 89 G N 1.749 110.583 108.800 0.057 0.000 5.260 89 G HA2 -0.406 3.590 3.960 0.060 0.000 0.276 89 G HA3 -0.406 3.616 3.960 0.104 0.000 0.276 89 G C -0.819 174.116 174.900 0.057 0.000 1.357 89 G CA 1.438 46.581 45.100 0.071 0.000 1.008 89 G HN 0.203 8.516 8.290 0.039 0.000 0.777 90 L N 3.671 124.926 121.223 0.054 0.000 2.565 90 L HA -0.107 4.253 4.340 0.034 0.000 0.275 90 L C 0.620 177.500 176.870 0.018 0.000 1.137 90 L CA 0.049 54.908 54.840 0.031 0.000 0.915 90 L CB -0.603 41.468 42.059 0.020 0.000 1.232 90 L HN -0.115 8.087 8.230 0.063 0.066 0.473 91 S N 8.288 123.998 115.700 0.016 0.000 3.122 91 S HA -0.118 4.357 4.470 0.008 0.000 0.249 91 S C -0.300 174.300 174.600 0.001 0.000 1.334 91 S CA -0.046 58.159 58.200 0.009 0.000 1.251 91 S CB -1.418 61.789 63.200 0.012 0.000 1.034 91 S HN 0.593 8.917 8.310 0.023 0.000 0.478 92 N N -2.416 116.280 118.700 -0.006 0.000 2.741 92 N HA -0.338 4.389 4.740 -0.022 0.000 0.251 92 N C -1.015 174.486 175.510 -0.015 0.000 1.112 92 N CA 1.693 54.734 53.050 -0.015 0.000 0.750 92 N CB -1.123 37.355 38.487 -0.015 0.000 1.119 92 N HN 0.291 8.580 8.380 -0.004 0.088 0.561 93 E N -0.322 119.872 120.200 -0.010 0.000 2.081 93 E HA -0.106 4.243 4.350 -0.002 0.000 0.213 93 E C 1.190 177.775 176.600 -0.025 0.000 0.921 93 E CA 1.404 57.800 56.400 -0.006 0.000 0.936 93 E CB 0.447 30.154 29.700 0.012 0.000 0.981 93 E HN -0.091 8.296 8.360 -0.005 -0.031 0.502 94 S N -0.222 115.447 115.700 -0.051 0.000 2.603 94 S HA -0.110 4.335 4.470 -0.042 0.000 0.229 94 S C 1.580 176.133 174.600 -0.078 0.000 0.972 94 S CA 1.984 60.134 58.200 -0.083 0.000 0.935 94 S CB -0.352 62.640 63.200 -0.347 0.000 0.769 94 S HN 0.134 8.414 8.310 -0.049 0.000 0.536 95 V N 4.347 124.220 119.914 -0.068 0.000 2.282 95 V HA -0.541 3.507 4.120 -0.120 0.000 0.249 95 V C 1.924 177.935 176.094 -0.138 0.000 1.057 95 V CA 4.095 66.337 62.300 -0.098 0.000 1.032 95 V CB -0.613 31.176 31.823 -0.056 0.000 0.645 95 V HN -0.108 7.950 8.190 -0.049 0.102 0.447 96 N N -1.019 117.623 118.700 -0.095 0.000 2.069 96 N HA -0.341 4.354 4.740 -0.076 0.000 0.191 96 N C 2.050 177.487 175.510 -0.122 0.000 1.031 96 N CA 3.250 56.250 53.050 -0.083 0.000 0.852 96 N CB -0.446 38.014 38.487 -0.045 0.000 1.018 96 N HN -0.221 8.024 8.380 -0.068 0.095 0.423 97 L N 0.437 121.563 121.223 -0.161 0.000 1.970 97 L HA -0.327 3.927 4.340 -0.142 0.000 0.212 97 L C 1.660 178.251 176.870 -0.464 0.000 1.071 97 L CA 3.268 57.956 54.840 -0.253 0.000 0.751 97 L CB -0.014 41.924 42.059 -0.203 0.000 0.889 97 L HN -0.773 7.266 8.230 -0.134 0.111 0.432 98 L N -1.519 119.286 121.223 -0.696 0.000 2.046 98 L HA -0.316 3.468 4.340 -0.927 0.000 0.208 98 L C 1.663 178.329 176.870 -0.340 0.000 1.077 98 L CA 2.729 57.073 54.840 -0.827 0.000 0.747 98 L CB -0.519 40.836 42.059 -1.173 0.000 0.896 98 L HN -0.040 7.785 8.230 -0.675 0.000 0.432 99 K N -0.770 119.487 120.400 -0.239 0.000 2.032 99 K HA -0.493 3.755 4.320 -0.120 0.000 0.209 99 K C 2.351 178.907 176.600 -0.073 0.000 1.048 99 K CA 4.099 60.309 56.287 -0.128 0.000 0.927 99 K CB -0.212 32.227 32.500 -0.101 0.000 0.712 99 K HN 0.336 8.428 8.250 -0.263 0.000 0.441 100 S N -0.581 115.091 115.700 -0.046 0.000 2.382 100 S HA -0.316 4.155 4.470 0.002 0.000 0.228 100 S C 2.039 176.693 174.600 0.091 0.000 1.027 100 S CA 3.577 61.792 58.200 0.025 0.000 0.991 100 S CB 0.065 63.297 63.200 0.053 0.000 0.823 100 S HN -0.121 8.142 8.310 -0.079 0.000 0.469 101 H N 2.510 121.513 119.070 -0.112 0.000 2.326 101 H HA -0.260 4.255 4.556 -0.069 0.000 0.301 101 H C 2.347 177.571 175.328 -0.173 0.000 1.081 101 H CA 3.137 59.119 56.048 -0.110 0.000 1.334 101 H CB 0.383 30.098 29.762 -0.077 0.000 1.385 101 H HN -0.142 8.107 8.280 0.112 0.098 0.504 102 L N -0.962 120.226 121.223 -0.058 0.000 2.046 102 L HA -0.449 3.774 4.340 -0.194 0.000 0.208 102 L C 1.934 178.759 176.870 -0.075 0.000 1.077 102 L CA 3.400 58.172 54.840 -0.115 0.000 0.747 102 L CB -0.242 41.764 42.059 -0.089 0.000 0.896 102 L HN 0.530 8.738 8.230 -0.036 0.000 0.432 103 E N -3.020 117.151 120.200 -0.048 0.000 2.333 103 E HA -0.371 3.960 4.350 -0.031 0.000 0.198 103 E C 2.412 178.988 176.600 -0.040 0.000 1.007 103 E CA 3.041 59.420 56.400 -0.035 0.000 0.845 103 E CB -0.355 29.329 29.700 -0.026 0.000 0.766 103 E HN 0.287 8.516 8.360 -0.041 0.106 0.507 104 E N -0.589 119.577 120.200 -0.056 0.000 2.099 104 E HA -0.084 4.237 4.350 -0.049 0.000 0.191 104 E C 2.638 179.192 176.600 -0.076 0.000 0.962 104 E CA 1.644 58.005 56.400 -0.066 0.000 0.826 104 E CB -0.096 29.553 29.700 -0.085 0.000 0.788 104 E HN -0.542 7.651 8.360 -0.060 0.130 0.461 105 L N 1.178 122.334 121.223 -0.112 0.000 2.081 105 L HA -0.387 3.895 4.340 -0.097 0.000 0.212 105 L C 1.002 177.833 176.870 -0.064 0.000 1.080 105 L CA 3.026 57.797 54.840 -0.116 0.000 0.754 105 L CB -0.513 41.411 42.059 -0.225 0.000 0.893 105 L HN 0.149 8.298 8.230 -0.136 0.000 0.433 106 A N -1.754 121.037 122.820 -0.048 0.000 1.908 106 A HA -0.491 3.831 4.320 0.002 0.000 0.218 106 A C 1.694 179.266 177.584 -0.021 0.000 1.181 106 A CA 3.358 55.387 52.037 -0.014 0.000 0.627 106 A CB -0.690 18.311 19.000 0.002 0.000 0.818 106 A HN 0.321 8.420 8.150 -0.060 0.015 0.445 107 K N -3.417 116.966 120.400 -0.029 0.000 2.057 107 K HA -0.296 4.007 4.320 -0.028 0.000 0.207 107 K C 2.880 179.462 176.600 -0.030 0.000 1.049 107 K CA 2.975 59.245 56.287 -0.029 0.000 0.931 107 K CB -0.463 32.020 32.500 -0.029 0.000 0.714 107 K HN -0.265 7.857 8.250 -0.035 0.107 0.440 108 K N -2.262 118.119 120.400 -0.031 0.000 2.097 108 K HA -0.233 4.073 4.320 -0.024 0.000 0.205 108 K C 1.464 178.051 176.600 -0.022 0.000 1.050 108 K CA 2.349 58.621 56.287 -0.025 0.000 0.938 108 K CB -0.066 32.419 32.500 -0.025 0.000 0.718 108 K HN -0.546 7.558 8.250 -0.036 0.124 0.442 109 Q N -4.005 115.782 119.800 -0.021 0.000 2.432 109 Q HA -0.015 4.317 4.340 -0.013 0.000 0.205 109 Q C 0.299 176.275 176.000 -0.039 0.000 0.945 109 Q CA -0.375 55.418 55.803 -0.017 0.000 0.924 109 Q CB 0.115 28.854 28.738 0.002 0.000 1.016 109 Q HN -0.284 7.872 8.270 -0.023 0.099 0.503 110 C N -0.443 118.827 119.300 -0.049 0.000 2.634 110 C HA -0.525 3.865 4.460 -0.117 0.000 0.417 110 C C 0.958 175.904 174.990 -0.073 0.000 1.334 110 C CA 2.758 61.730 59.018 -0.078 0.000 1.829 110 C CB -0.089 27.614 27.740 -0.062 0.000 2.665 110 C HN -0.603 7.428 8.230 -0.039 0.176 0.614 111 G N 7.787 116.528 108.800 -0.098 0.000 2.481 111 G HA2 -0.163 3.762 3.960 -0.059 0.000 0.200 111 G HA3 -0.163 3.766 3.960 -0.052 0.000 0.200 111 G C -2.113 172.737 174.900 -0.083 0.000 1.012 111 G CA -0.049 45.008 45.100 -0.072 0.000 0.676 111 G HN 0.154 8.357 8.290 -0.146 0.000 0.488 112 E N -1.300 118.837 120.200 -0.104 0.000 2.442 112 E HA 0.298 4.582 4.350 -0.110 0.000 0.271 112 E C -1.722 174.800 176.600 -0.130 0.000 1.002 112 E CA -1.674 54.665 56.400 -0.102 0.000 0.864 112 E CB 2.922 32.588 29.700 -0.055 0.000 1.573 112 E HN -0.833 7.462 8.360 -0.108 0.000 0.456 113 V N -2.982 116.900 119.914 -0.054 0.000 2.599 113 V HA -0.117 3.991 4.120 -0.020 0.000 0.300 113 V C 0.129 176.302 176.094 0.130 0.000 1.034 113 V CA 1.118 63.460 62.300 0.070 0.000 1.115 113 V CB 0.269 32.213 31.823 0.201 0.000 0.934 113 V HN 0.084 8.258 8.190 -0.027 0.000 0.485 114 M N 1.997 121.724 119.600 0.211 0.000 2.292 114 M HA 0.381 4.943 4.480 0.136 0.000 0.286 114 M C 0.482 176.906 176.300 0.206 0.000 1.002 114 M CA 0.471 55.876 55.300 0.176 0.000 1.029 114 M CB 1.739 34.408 32.600 0.115 0.000 1.537 114 M HN 0.097 8.587 8.290 0.333 0.000 0.543 115 I N 2.920 123.624 120.570 0.223 0.000 2.208 115 I HA -0.589 3.619 4.170 0.063 0.000 0.245 115 I C 1.425 177.573 176.117 0.051 0.000 1.097 115 I CA 4.363 65.704 61.300 0.068 0.000 1.363 115 I CB -0.566 37.393 38.000 -0.069 0.000 1.051 115 I HN -0.353 8.383 8.210 0.306 -0.343 0.413 116 F N -2.096 117.918 119.950 0.107 0.000 2.126 116 F HA -0.381 4.254 4.527 0.180 0.000 0.299 116 F C 2.354 178.214 175.800 0.101 0.000 1.096 116 F CA 4.034 62.102 58.000 0.112 0.000 1.255 116 F CB -0.592 38.439 39.000 0.052 0.000 0.997 116 F HN -0.598 8.123 8.300 0.359 -0.205 0.479 117 E N 0.200 120.552 120.200 0.252 0.000 2.051 117 E HA -0.342 4.106 4.350 0.164 0.000 0.192 117 E C 2.045 178.784 176.600 0.230 0.000 0.991 117 E CA 2.678 59.192 56.400 0.190 0.000 0.799 117 E CB -0.761 29.017 29.700 0.130 0.000 0.748 117 E HN -0.584 7.928 8.360 0.252 0.000 0.449 118 L N -0.862 120.462 121.223 0.168 0.000 1.989 118 L HA -0.444 3.970 4.340 0.124 0.000 0.211 118 L C 2.599 179.577 176.870 0.180 0.000 1.071 118 L CA 3.349 58.270 54.840 0.134 0.000 0.749 118 L CB -0.804 41.292 42.059 0.062 0.000 0.890 118 L HN 0.011 8.330 8.230 0.149 0.000 0.431 119 A N -2.289 120.628 122.820 0.162 0.000 1.917 119 A HA -0.472 3.910 4.320 0.105 0.000 0.219 119 A C 1.710 179.468 177.584 0.291 0.000 1.182 119 A CA 3.146 55.289 52.037 0.177 0.000 0.633 119 A CB -0.854 18.235 19.000 0.147 0.000 0.819 119 A HN 0.115 8.336 8.150 0.118 0.000 0.448 120 H N -1.193 118.006 119.070 0.215 0.000 2.321 120 H HA -0.392 4.282 4.556 0.195 0.000 0.300 120 H C 2.153 177.598 175.328 0.194 0.000 1.087 120 H CA 4.131 60.300 56.048 0.202 0.000 1.319 120 H CB 0.430 30.307 29.762 0.193 0.000 1.379 120 H HN -0.628 7.816 8.280 0.448 0.105 0.501 121 H N 0.229 119.442 119.070 0.238 0.000 2.387 121 H HA -0.319 4.351 4.556 0.190 0.000 0.299 121 H C 2.273 177.708 175.328 0.178 0.000 1.090 121 H CA 3.902 60.061 56.048 0.184 0.000 1.332 121 H CB 0.005 29.857 29.762 0.150 0.000 1.386 121 H HN 0.161 8.709 8.280 0.446 0.000 0.516 122 V N -0.173 119.911 119.914 0.284 0.000 2.332 122 V HA -0.543 3.729 4.120 0.254 0.000 0.248 122 V C 1.857 178.074 176.094 0.206 0.000 1.055 122 V CA 4.808 67.242 62.300 0.222 0.000 1.038 122 V CB -0.350 31.554 31.823 0.135 0.000 0.651 122 V HN 0.192 8.552 8.190 0.284 0.000 0.450 123 Q N -0.748 119.137 119.800 0.142 0.000 2.230 123 Q HA -0.196 4.384 4.340 0.124 -0.166 0.202 123 Q C 3.145 179.176 176.000 0.051 0.000 0.963 123 Q CA 2.773 58.633 55.803 0.095 0.000 0.866 123 Q CB -0.144 28.626 28.738 0.054 0.000 0.931 123 Q HN -0.514 7.756 8.270 0.147 0.088 0.452 124 S N 2.183 117.898 115.700 0.026 0.000 2.351 124 S HA -0.384 4.068 4.470 -0.030 0.000 0.220 124 S C 1.728 176.349 174.600 0.035 0.000 1.035 124 S CA 3.659 61.853 58.200 -0.011 0.000 1.031 124 S CB -0.042 63.105 63.200 -0.088 0.000 0.928 124 S HN -0.137 8.194 8.310 0.036 0.000 0.433 125 F N 2.848 122.770 119.950 -0.048 0.000 2.134 125 F HA -0.387 4.154 4.527 0.024 0.000 0.299 125 F C 1.348 177.198 175.800 0.083 0.000 1.097 125 F CA 3.551 61.565 58.000 0.023 0.000 1.264 125 F CB 0.069 39.096 39.000 0.045 0.000 1.001 125 F HN -0.088 8.297 8.300 0.243 0.061 0.479 126 L N -1.759 119.544 121.223 0.133 0.000 2.005 126 L HA -0.590 3.775 4.340 0.040 0.000 0.207 126 L C 2.065 178.914 176.870 -0.035 0.000 1.072 126 L CA 3.288 58.169 54.840 0.068 0.000 0.744 126 L CB -0.488 41.663 42.059 0.153 0.000 0.895 126 L HN 0.551 8.831 8.230 0.259 0.105 0.433 127 S N -1.732 113.950 115.700 -0.031 0.000 2.374 127 S HA -0.450 3.975 4.470 -0.076 0.000 0.227 127 S C 2.173 176.692 174.600 -0.136 0.000 1.037 127 S CA 3.467 61.623 58.200 -0.074 0.000 1.024 127 S CB -0.321 62.847 63.200 -0.052 0.000 0.861 127 S HN -0.648 7.671 8.310 0.016 0.000 0.456 128 E N 0.328 120.422 120.200 -0.176 0.000 2.033 128 E HA -0.369 3.859 4.350 -0.203 0.000 0.199 128 E C 2.235 178.614 176.600 -0.369 0.000 1.011 128 E CA 2.648 58.894 56.400 -0.257 0.000 0.815 128 E CB -0.017 29.514 29.700 -0.283 0.000 0.755 128 E HN -0.294 7.911 8.360 -0.149 0.065 0.451 129 H N -4.110 114.703 119.070 -0.429 0.000 2.545 129 H HA -0.173 4.209 4.556 -0.291 0.000 0.282 129 H C 0.300 175.523 175.328 -0.175 0.000 1.020 129 H CA 1.855 57.700 56.048 -0.339 0.000 1.243 129 H CB 0.154 29.645 29.762 -0.453 0.000 1.377 129 H HN -0.104 7.826 8.280 -0.407 0.106 0.581 130 N N -0.210 118.411 118.700 -0.131 0.000 2.479 130 N HA -0.068 4.633 4.740 -0.064 0.000 0.285 130 N C -1.777 173.612 175.510 -0.201 0.000 1.075 130 N CA 0.162 53.126 53.050 -0.144 0.000 0.967 130 N CB 0.973 39.355 38.487 -0.175 0.000 1.137 130 N HN -0.489 7.595 8.380 -0.163 0.198 0.472 131 K N 2.252 122.527 120.400 -0.207 0.000 2.523 131 K HA 0.244 4.461 4.320 -0.172 0.000 0.257 131 K C -1.080 175.417 176.600 -0.171 0.000 0.932 131 K CA -0.874 55.317 56.287 -0.160 0.000 0.812 131 K CB 1.486 33.938 32.500 -0.081 0.000 1.326 131 K HN -0.074 8.043 8.250 -0.223 0.000 0.433 132 S N 1.479 117.098 115.700 -0.136 0.000 3.769 132 S HA -0.272 4.157 4.470 -0.069 0.000 0.656 132 S C -1.499 172.925 174.600 -0.294 0.000 1.960 132 S CA 0.985 59.125 58.200 -0.099 0.000 2.104 132 S CB -0.082 63.161 63.200 0.071 0.000 0.328 132 S HN 0.599 8.833 8.310 -0.126 0.000 1.640 133 G N 0.347 109.077 108.800 -0.116 0.000 3.435 133 G HA2 -0.045 3.962 3.960 0.078 0.000 0.683 133 G HA3 -0.045 3.713 3.960 -0.336 0.000 0.683 133 G C -2.485 172.377 174.900 -0.062 0.000 1.189 133 G CA -1.076 43.952 45.100 -0.120 0.000 1.069 133 G HN 0.026 8.318 8.290 0.003 0.000 0.508 134 P HA 0.080 4.488 4.420 -0.020 0.000 0.282 134 P C -1.461 175.825 177.300 -0.024 0.000 1.286 134 P CA -0.893 62.200 63.100 -0.011 0.000 0.777 134 P CB 0.900 32.605 31.700 0.007 0.000 1.184 135 S N -1.743 113.945 115.700 -0.021 0.000 2.568 135 S HA 0.192 4.648 4.470 -0.024 0.000 0.302 135 S C -0.912 173.681 174.600 -0.012 0.000 1.082 135 S CA -0.669 57.518 58.200 -0.021 0.000 1.009 135 S CB 1.108 64.292 63.200 -0.026 0.000 1.069 135 S HN -0.063 8.237 8.310 -0.016 0.000 0.500 136 S N 4.601 120.294 115.700 -0.012 0.000 2.583 136 S HA 0.099 4.564 4.470 -0.008 0.000 0.294 136 S C -0.980 173.613 174.600 -0.012 0.000 1.121 136 S CA 0.704 58.899 58.200 -0.009 0.000 0.910 136 S CB 0.441 63.639 63.200 -0.004 0.000 1.102 136 S HN 0.181 8.481 8.310 -0.016 0.000 0.451 137 G N 0.000 108.794 108.800 -0.011 0.000 5.446 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 137 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 137 G HN 0.000 8.285 8.290 -0.008 0.000 0.925