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 1x50_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHQQ LNSLPTMEGP PTFNPPVPYF GRLQGGLTAR RTIIIKGYVP DATA SEQUENCE PTGKSFAINF KVGSSGDIAL HINPRMGNGT VVRNSLLNGS WGSEEKKITH DATA SEQUENCE NPFGPGQFFD LSIRCGLDRF KVYANGQHLF DFAHRLSAFQ RVDTLEIQGD DATA SEQUENCE VTLSYVQISG PSSG 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 1.241 116.945 115.700 0.007 0.000 2.543 2 S HA 0.237 4.712 4.470 0.009 0.000 0.273 2 S C -0.779 173.826 174.600 0.008 0.000 1.152 2 S CA -0.021 58.184 58.200 0.008 0.000 0.910 2 S CB 1.812 65.017 63.200 0.008 0.000 1.105 2 S HN -0.142 8.171 8.310 0.006 0.000 0.465 3 S N 2.826 118.532 115.700 0.010 0.000 2.634 3 S HA 0.252 4.727 4.470 0.009 0.000 0.296 3 S C -0.096 174.511 174.600 0.013 0.000 1.104 3 S CA -0.575 57.631 58.200 0.010 0.000 0.920 3 S CB 1.248 64.454 63.200 0.010 0.000 1.111 3 S HN 0.274 8.590 8.310 0.011 0.000 0.493 4 G N 1.188 109.995 108.800 0.013 0.000 2.785 4 G HA2 -0.092 3.878 3.960 0.016 0.000 0.686 4 G HA3 -0.092 3.879 3.960 0.018 0.000 0.686 4 G C -1.650 173.260 174.900 0.017 0.000 1.155 4 G CA -0.638 44.472 45.100 0.016 0.000 0.760 4 G HN -0.168 8.129 8.290 0.011 0.000 0.624 5 S N 1.223 116.935 115.700 0.021 0.000 2.548 5 S HA 0.118 4.604 4.470 0.027 0.000 0.278 5 S C 0.001 174.623 174.600 0.036 0.000 1.150 5 S CA -0.469 57.745 58.200 0.024 0.000 0.907 5 S CB 1.722 64.930 63.200 0.013 0.000 1.108 5 S HN -0.149 8.174 8.310 0.021 0.000 0.459 6 S N 3.898 119.633 115.700 0.059 0.000 2.345 6 S HA -0.069 4.443 4.470 0.071 0.000 0.220 6 S C 0.313 174.976 174.600 0.106 0.000 1.031 6 S CA 0.735 58.993 58.200 0.097 0.000 0.996 6 S CB 0.351 63.646 63.200 0.158 0.000 0.882 6 S HN 0.312 8.656 8.310 0.058 0.000 0.445 7 G N 2.162 111.003 108.800 0.068 0.000 2.345 7 G HA2 -0.166 3.727 3.960 -0.112 0.000 0.205 7 G HA3 -0.166 3.789 3.960 -0.010 0.000 0.205 7 G C -1.312 173.607 174.900 0.032 0.000 0.534 7 G CA 0.237 45.327 45.100 -0.016 0.000 0.968 7 G HN -0.159 8.165 8.290 0.056 0.000 0.330 8 H N 1.419 120.483 119.070 -0.010 0.000 2.991 8 H HA 0.192 4.741 4.556 -0.012 0.000 0.304 8 H C -0.517 174.804 175.328 -0.012 0.000 1.040 8 H CA -1.449 54.591 56.048 -0.012 0.000 1.410 8 H CB 0.917 30.669 29.762 -0.016 0.000 1.529 8 H HN -0.140 7.793 8.280 -0.578 0.000 0.509 9 Q N 2.619 122.418 119.800 -0.001 0.000 2.133 9 Q HA -0.355 3.945 4.340 -0.066 0.000 0.208 9 Q C -0.802 175.212 176.000 0.023 0.000 0.991 9 Q CA 1.858 57.649 55.803 -0.020 0.000 0.867 9 Q CB 0.405 29.140 28.738 -0.005 0.000 0.911 9 Q HN 0.461 8.744 8.270 0.021 0.000 0.417 10 Q N -2.470 117.378 119.800 0.080 0.000 2.280 10 Q HA 0.113 4.511 4.340 0.097 0.000 0.259 10 Q C -1.602 174.455 176.000 0.096 0.000 0.964 10 Q CA -0.994 54.860 55.803 0.085 0.000 0.844 10 Q CB 1.633 30.393 28.738 0.037 0.000 1.334 10 Q HN -0.186 8.128 8.270 0.090 0.010 0.423 11 L N 3.267 124.550 121.223 0.100 0.000 2.628 11 L HA -0.170 4.131 4.340 -0.065 0.000 0.274 11 L C 0.414 177.269 176.870 -0.025 0.000 1.209 11 L CA 1.449 56.284 54.840 -0.009 0.000 0.930 11 L CB 0.050 42.081 42.059 -0.046 0.000 1.183 11 L HN 0.140 8.450 8.230 0.133 0.000 0.492 12 N N 0.838 119.510 118.700 -0.047 0.000 2.902 12 N HA 0.295 5.011 4.740 -0.039 0.000 0.268 12 N C -1.583 173.889 175.510 -0.064 0.000 1.450 12 N CA -0.828 52.197 53.050 -0.042 0.000 0.819 12 N CB 1.962 40.436 38.487 -0.021 0.000 1.540 12 N HN -0.108 8.231 8.380 -0.069 0.000 0.545 13 S N 0.489 116.155 115.700 -0.056 0.000 2.509 13 S HA 0.271 4.688 4.470 -0.089 0.000 0.297 13 S C -0.007 174.561 174.600 -0.053 0.000 1.118 13 S CA -0.555 57.605 58.200 -0.068 0.000 1.074 13 S CB 1.184 64.345 63.200 -0.066 0.000 1.038 13 S HN -0.054 8.230 8.310 -0.044 0.000 0.498 14 L N 0.662 121.849 121.223 -0.061 0.000 2.499 14 L HA 0.193 4.512 4.340 -0.035 0.000 0.281 14 L C -0.752 176.099 176.870 -0.032 0.000 1.234 14 L CA -1.013 53.801 54.840 -0.044 0.000 0.839 14 L CB -1.031 40.998 42.059 -0.049 0.000 1.104 14 L HN 0.004 8.186 8.230 -0.080 0.000 0.500 15 P HA -0.001 4.411 4.420 -0.013 0.000 0.282 15 P C -0.365 176.929 177.300 -0.010 0.000 1.286 15 P CA -0.752 62.340 63.100 -0.013 0.000 0.777 15 P CB 0.495 32.191 31.700 -0.007 0.000 1.184 16 T N -0.916 113.637 114.554 -0.003 0.000 2.855 16 T HA -0.090 4.262 4.350 0.002 0.000 0.314 16 T C 1.347 176.052 174.700 0.009 0.000 1.077 16 T CA 0.524 62.627 62.100 0.004 0.000 1.095 16 T CB 0.599 69.472 68.868 0.009 0.000 0.987 16 T HN -0.046 8.193 8.240 -0.002 0.000 0.546 17 M N 4.927 124.538 119.600 0.018 0.000 3.029 17 M HA 0.178 4.672 4.480 0.024 0.000 0.267 17 M C -1.037 175.284 176.300 0.034 0.000 1.270 17 M CA -0.307 55.010 55.300 0.028 0.000 1.101 17 M CB -0.186 32.438 32.600 0.039 0.000 1.266 17 M HN 0.028 8.391 8.290 0.020 -0.061 0.503 18 E N 0.097 120.312 120.200 0.026 0.000 2.620 18 E HA -0.025 4.345 4.350 0.033 0.000 0.255 18 E C 1.164 177.779 176.600 0.025 0.000 1.346 18 E CA 0.289 56.706 56.400 0.027 0.000 1.013 18 E CB 0.501 30.214 29.700 0.021 0.000 1.131 18 E HN -0.781 7.501 8.360 0.021 0.091 0.608 19 G N -0.499 108.316 108.800 0.025 0.000 2.584 19 G HA2 -0.239 3.732 3.960 0.018 0.000 0.229 19 G HA3 -0.239 3.730 3.960 0.015 0.000 0.229 19 G C -2.130 172.787 174.900 0.028 0.000 1.320 19 G CA -0.675 44.438 45.100 0.020 0.000 0.891 19 G HN 0.034 8.340 8.290 0.026 0.000 0.573 20 P HA 0.323 4.776 4.420 0.055 0.000 0.273 20 P C -2.287 175.039 177.300 0.044 0.000 1.250 20 P CA -1.145 61.976 63.100 0.034 0.000 0.793 20 P CB -0.177 31.520 31.700 -0.005 0.000 1.011 21 P HA -0.050 4.323 4.420 -0.079 0.000 0.272 21 P C -0.878 176.442 177.300 0.034 0.000 1.240 21 P CA -0.452 62.632 63.100 -0.027 0.000 0.791 21 P CB 1.181 32.828 31.700 -0.088 0.000 0.978 22 T N 0.792 115.286 114.554 -0.100 0.000 2.913 22 T HA 0.056 4.480 4.350 0.125 0.000 0.297 22 T C -1.058 173.744 174.700 0.170 0.000 1.029 22 T CA 0.508 62.635 62.100 0.045 0.000 1.104 22 T CB 0.750 69.628 68.868 0.017 0.000 0.964 22 T HN -0.202 7.876 8.240 -0.269 0.000 0.532 23 F N 3.452 123.361 119.950 -0.070 0.000 2.507 23 F HA 0.319 4.986 4.527 -0.014 -0.148 0.328 23 F C -0.577 175.220 175.800 -0.005 0.000 1.136 23 F CA -1.556 56.433 58.000 -0.018 0.000 0.930 23 F CB 2.313 41.325 39.000 0.020 0.000 1.166 23 F HN 0.060 8.532 8.300 0.287 0.000 0.436 24 N N 1.436 120.155 118.700 0.032 0.000 2.746 24 N HA -0.312 4.419 4.740 -0.015 0.000 0.250 24 N C -2.422 173.110 175.510 0.038 0.000 1.055 24 N CA 0.447 53.514 53.050 0.029 0.000 0.699 24 N CB -1.371 37.161 38.487 0.076 0.000 0.919 24 N HN -0.059 8.264 8.380 -0.095 0.000 0.548 25 P HA 0.187 4.686 4.420 0.132 0.000 0.271 25 P C -2.163 175.182 177.300 0.076 0.000 1.216 25 P CA -1.044 62.099 63.100 0.072 0.000 0.771 25 P CB 0.106 31.799 31.700 -0.012 0.000 0.864 26 P HA -0.031 4.424 4.420 0.059 0.000 0.275 26 P C -1.517 175.840 177.300 0.095 0.000 1.270 26 P CA -0.725 62.429 63.100 0.089 0.000 0.791 26 P CB 0.901 32.654 31.700 0.089 0.000 1.089 27 V N -2.816 117.132 119.914 0.058 0.000 2.760 27 V HA 0.253 4.505 4.120 0.032 -0.112 0.309 27 V C -1.707 174.404 176.094 0.028 0.000 1.077 27 V CA -2.733 59.585 62.300 0.031 0.000 0.910 27 V CB 1.652 33.478 31.823 0.006 0.000 1.008 27 V HN -0.001 8.220 8.190 0.052 0.000 0.424 28 P HA 0.167 4.644 4.420 -0.097 -0.114 0.271 28 P C -2.109 175.098 177.300 -0.155 0.000 1.216 28 P CA -0.395 62.626 63.100 -0.131 0.000 0.776 28 P CB 0.900 32.433 31.700 -0.279 0.000 0.881 29 Y N 3.371 123.497 120.300 -0.291 0.000 2.367 29 Y HA 0.064 4.570 4.550 -0.074 0.000 0.342 29 Y C -2.093 173.615 175.900 -0.321 0.000 0.979 29 Y CA -1.234 56.748 58.100 -0.197 0.000 1.161 29 Y CB 1.252 39.639 38.460 -0.123 0.000 1.155 29 Y HN -0.088 8.166 8.280 -0.043 0.000 0.503 30 F N 8.390 127.986 119.950 -0.590 0.000 2.334 30 F HA 0.093 4.417 4.527 -0.337 0.000 0.367 30 F C -0.204 175.137 175.800 -0.764 0.000 1.115 30 F CA -0.542 57.156 58.000 -0.504 0.000 1.116 30 F CB 0.476 39.312 39.000 -0.272 0.000 1.230 30 F HN 0.351 8.485 8.300 -0.278 0.000 0.484 31 G N 4.882 113.376 108.800 -0.511 0.000 2.671 31 G HA2 0.319 4.089 3.960 -0.316 0.000 0.318 31 G HA3 0.319 4.224 3.960 -0.091 0.000 0.318 31 G C -2.235 172.647 174.900 -0.029 0.000 1.250 31 G CA -1.046 43.889 45.100 -0.274 0.000 1.028 31 G HN 0.744 8.838 8.290 -0.326 0.000 0.501 32 R N 5.572 126.063 120.500 -0.016 0.000 2.491 32 R HA -0.157 4.205 4.340 0.037 0.000 0.283 32 R C -0.681 175.654 176.300 0.058 0.000 1.072 32 R CA -0.523 55.592 56.100 0.025 0.000 1.048 32 R CB 0.238 30.543 30.300 0.008 0.000 0.983 32 R HN 0.096 8.338 8.270 -0.048 0.000 0.450 33 L N 3.857 125.132 121.223 0.087 0.000 2.315 33 L HA 0.072 4.481 4.340 0.114 0.000 0.283 33 L C -0.158 176.763 176.870 0.083 0.000 1.089 33 L CA -0.739 54.168 54.840 0.111 0.000 0.833 33 L CB 0.309 42.468 42.059 0.166 0.000 1.170 33 L HN 0.479 8.716 8.230 0.091 0.047 0.442 34 Q N 4.546 124.389 119.800 0.073 0.000 2.409 34 Q HA -0.198 4.169 4.340 0.044 0.000 0.240 34 Q C 0.130 176.163 176.000 0.055 0.000 1.226 34 Q CA 0.933 56.769 55.803 0.054 0.000 0.895 34 Q CB -0.747 28.020 28.738 0.048 0.000 1.491 34 Q HN 0.606 8.924 8.270 0.080 0.000 0.509 35 G N 2.035 110.864 108.800 0.048 0.000 2.905 35 G HA2 -0.229 3.748 3.960 0.027 0.000 0.199 35 G HA3 -0.229 3.759 3.960 0.046 0.000 0.199 35 G C -2.050 172.875 174.900 0.041 0.000 1.370 35 G CA -0.049 45.075 45.100 0.041 0.000 0.966 35 G HN -0.194 8.122 8.290 0.043 0.000 0.522 36 G N -1.255 107.588 108.800 0.072 0.000 2.371 36 G HA2 -0.192 3.966 3.960 0.113 0.000 0.663 36 G HA3 -0.192 3.909 3.960 0.033 -0.121 0.663 36 G C -1.531 173.444 174.900 0.125 0.000 1.311 36 G CA -0.716 44.434 45.100 0.083 0.000 0.985 36 G HN -0.658 7.686 8.290 0.091 0.000 0.566 37 L N 1.528 122.849 121.223 0.165 0.000 2.678 37 L HA -0.099 4.471 4.340 0.383 0.000 0.276 37 L C -0.097 176.910 176.870 0.229 0.000 1.142 37 L CA 0.678 55.712 54.840 0.323 0.000 0.961 37 L CB -1.195 41.210 42.059 0.576 0.000 1.291 37 L HN 0.006 8.314 8.230 0.130 0.000 0.476 38 T N -0.576 114.114 114.554 0.226 0.000 2.841 38 T HA 0.302 4.758 4.350 0.176 0.000 0.283 38 T C 0.213 175.032 174.700 0.199 0.000 1.000 38 T CA -2.285 59.923 62.100 0.180 0.000 0.977 38 T CB 3.338 72.264 68.868 0.097 0.000 0.979 38 T HN -0.428 7.941 8.240 0.215 0.000 0.446 39 A N 3.787 126.736 122.820 0.215 0.000 2.104 39 A HA -0.307 4.230 4.320 0.167 -0.117 0.223 39 A C 0.435 178.069 177.584 0.083 0.000 1.164 39 A CA 2.604 54.733 52.037 0.153 0.000 0.659 39 A CB -0.380 18.702 19.000 0.137 0.000 0.808 39 A HN 0.603 8.895 8.150 0.236 0.000 0.465 40 R N -3.722 116.825 120.500 0.078 0.000 2.702 40 R HA 0.014 4.377 4.340 0.039 0.000 0.314 40 R C -1.343 174.988 176.300 0.052 0.000 1.152 40 R CA -1.016 55.115 56.100 0.052 0.000 1.097 40 R CB -1.227 29.102 30.300 0.048 0.000 1.343 40 R HN 0.013 8.277 8.270 0.094 0.062 0.575 41 R N -0.111 120.421 120.500 0.053 0.000 2.599 41 R HA 0.401 4.903 4.340 0.065 -0.122 0.295 41 R C -1.927 174.383 176.300 0.016 0.000 0.963 41 R CA -0.853 55.282 56.100 0.059 0.000 0.883 41 R CB 3.642 34.007 30.300 0.108 0.000 1.171 41 R HN 0.296 8.452 8.270 0.051 0.145 0.450 42 T N 7.635 122.216 114.554 0.044 0.000 2.949 42 T HA 0.306 4.740 4.350 -0.013 -0.091 0.300 42 T C -2.005 172.756 174.700 0.101 0.000 0.988 42 T CA 0.029 62.151 62.100 0.037 0.000 0.993 42 T CB 2.122 71.005 68.868 0.025 0.000 0.984 42 T HN 0.328 8.609 8.240 0.069 0.000 0.442 43 I N 6.992 127.647 120.570 0.142 0.000 2.365 43 I HA 0.010 4.302 4.170 0.204 0.000 0.291 43 I C -1.651 174.584 176.117 0.196 0.000 1.004 43 I CA -0.303 61.129 61.300 0.220 0.000 1.311 43 I CB 1.084 39.311 38.000 0.378 0.000 1.401 43 I HN 0.737 9.010 8.210 0.104 0.000 0.491 44 I N 5.775 126.451 120.570 0.177 0.000 2.498 44 I HA 0.302 4.569 4.170 0.162 0.000 0.290 44 I C -1.520 174.679 176.117 0.137 0.000 1.032 44 I CA -0.622 60.774 61.300 0.160 0.000 1.073 44 I CB 3.174 41.269 38.000 0.158 0.000 1.251 44 I HN -0.379 7.934 8.210 0.172 0.000 0.426 45 I N 6.812 127.452 120.570 0.118 0.000 2.503 45 I HA 0.305 4.466 4.170 -0.014 0.000 0.282 45 I C -2.104 173.976 176.117 -0.062 0.000 1.059 45 I CA -0.586 60.736 61.300 0.037 0.000 1.081 45 I CB 2.662 40.719 38.000 0.095 0.000 1.210 45 I HN 1.122 9.312 8.210 0.140 0.104 0.450 46 K N 7.263 127.605 120.400 -0.098 0.000 2.334 46 K HA 0.499 4.641 4.320 -0.298 0.000 0.265 46 K C -1.024 175.405 176.600 -0.284 0.000 1.039 46 K CA -1.008 55.161 56.287 -0.198 0.000 0.920 46 K CB 1.788 34.236 32.500 -0.088 0.000 1.160 46 K HN 0.620 8.854 8.250 -0.027 0.000 0.451 47 G N 3.664 112.117 108.800 -0.580 0.000 3.107 47 G HA2 0.715 4.640 3.960 -0.217 0.000 0.233 47 G HA3 0.715 4.409 3.960 -0.463 -0.012 0.233 47 G C -3.052 171.615 174.900 -0.388 0.000 1.168 47 G CA -0.712 44.124 45.100 -0.441 0.000 0.801 47 G HN -0.295 7.398 8.290 -0.995 0.000 0.605 48 Y N -1.535 118.522 120.300 -0.405 0.000 2.357 48 Y HA 0.123 4.612 4.550 -0.101 0.000 0.319 48 Y C -2.647 173.178 175.900 -0.124 0.000 1.225 48 Y CA -0.090 57.788 58.100 -0.370 0.000 1.095 48 Y CB 3.072 40.775 38.460 -1.261 0.000 1.302 48 Y HN -0.073 8.026 8.280 -0.148 0.092 0.429 49 V N 7.870 127.393 119.914 -0.650 0.000 2.439 49 V HA 0.248 4.139 4.120 -0.382 0.000 0.271 49 V C -1.265 174.212 176.094 -1.028 0.000 1.040 49 V CA -2.439 59.498 62.300 -0.605 0.000 1.002 49 V CB -0.088 31.571 31.823 -0.273 0.000 1.000 49 V HN -0.059 7.943 8.190 -0.314 0.000 0.477 50 P HA 0.303 4.722 4.420 -0.001 0.000 0.272 50 P C -0.745 176.487 177.300 -0.114 0.000 1.230 50 P CA -1.745 61.245 63.100 -0.183 0.000 0.788 50 P CB -0.421 31.277 31.700 -0.003 0.000 0.949 51 P HA -0.055 4.360 4.420 -0.008 0.000 0.226 51 P C -0.337 176.967 177.300 0.007 0.000 1.153 51 P CA 1.519 64.627 63.100 0.013 0.000 0.777 51 P CB -0.072 31.663 31.700 0.058 0.000 0.794 52 T N -6.290 108.269 114.554 0.009 0.000 3.134 52 T HA 0.071 4.425 4.350 0.007 0.000 0.260 52 T C -0.122 174.578 174.700 0.000 0.000 1.027 52 T CA -0.559 61.546 62.100 0.008 0.000 0.913 52 T CB -0.151 68.728 68.868 0.017 0.000 1.046 52 T HN -0.324 7.870 8.240 0.015 0.055 0.553 53 G N 1.083 109.875 108.800 -0.013 0.000 2.422 53 G HA2 0.200 4.160 3.960 0.001 0.000 0.317 53 G HA3 0.200 4.151 3.960 -0.015 0.000 0.317 53 G C -0.731 174.165 174.900 -0.007 0.000 1.210 53 G CA -0.860 44.234 45.100 -0.009 0.000 0.930 53 G HN -0.702 7.395 8.290 -0.026 0.178 0.468 54 K N 4.578 124.976 120.400 -0.002 0.000 1.973 54 K HA -0.223 4.086 4.320 -0.018 0.000 0.212 54 K C -0.387 176.202 176.600 -0.019 0.000 1.047 54 K CA 2.866 59.145 56.287 -0.014 0.000 0.937 54 K CB 0.638 33.127 32.500 -0.018 0.000 0.721 54 K HN 0.244 8.698 8.250 0.001 -0.203 0.440 55 S N -6.268 109.430 115.700 -0.002 0.000 2.597 55 S HA 0.212 4.703 4.470 0.036 0.000 0.274 55 S C -1.546 173.076 174.600 0.037 0.000 1.132 55 S CA -0.473 57.708 58.200 -0.032 0.000 0.835 55 S CB 1.815 64.911 63.200 -0.173 0.000 1.092 55 S HN -0.734 7.779 8.310 0.012 -0.197 0.457 56 F N -1.904 117.951 119.950 -0.158 0.000 2.629 56 F HA 0.447 5.030 4.527 -0.081 -0.104 0.386 56 F C -2.093 173.651 175.800 -0.094 0.000 1.135 56 F CA -2.426 55.504 58.000 -0.116 0.000 1.116 56 F CB 2.191 41.120 39.000 -0.117 0.000 1.426 56 F HN -0.048 7.947 8.300 -0.507 0.000 0.501 57 A N -3.192 119.677 122.820 0.081 0.000 2.540 57 A HA 0.436 4.828 4.320 -0.093 -0.128 0.297 57 A C -2.659 175.009 177.584 0.140 0.000 1.056 57 A CA -0.344 51.721 52.037 0.046 0.000 0.700 57 A CB 3.333 22.404 19.000 0.118 0.000 1.280 57 A HN 0.428 8.730 8.150 0.254 0.000 0.398 58 I N 2.393 123.071 120.570 0.180 0.000 2.405 58 I HA 0.430 4.786 4.170 0.067 -0.145 0.280 58 I C -1.368 174.895 176.117 0.244 0.000 1.027 58 I CA -1.120 60.283 61.300 0.172 0.000 1.161 58 I CB 0.692 38.850 38.000 0.263 0.000 1.300 58 I HN 0.835 9.037 8.210 0.162 0.105 0.463 59 N N 5.974 124.720 118.700 0.076 0.000 2.443 59 N HA 0.623 5.752 4.740 0.365 -0.170 0.295 59 N C -1.541 173.973 175.510 0.007 0.000 1.076 59 N CA -0.882 52.257 53.050 0.149 0.000 0.919 59 N CB 3.462 41.956 38.487 0.013 0.000 1.176 59 N HN -0.228 8.133 8.380 -0.032 0.000 0.487 60 F N 1.395 121.376 119.950 0.053 0.000 2.366 60 F HA 0.519 5.256 4.527 0.096 -0.152 0.366 60 F C -1.031 174.796 175.800 0.045 0.000 1.096 60 F CA -1.826 56.218 58.000 0.073 0.000 1.060 60 F CB 0.442 39.500 39.000 0.097 0.000 1.282 60 F HN 0.792 9.398 8.300 0.511 0.000 0.450 61 K N 2.264 122.750 120.400 0.143 0.000 2.132 61 K HA 0.421 4.886 4.320 0.069 -0.104 0.241 61 K C -1.867 174.789 176.600 0.093 0.000 1.000 61 K CA -2.110 54.228 56.287 0.086 0.000 0.911 61 K CB 3.434 35.961 32.500 0.045 0.000 1.093 61 K HN -0.234 8.070 8.250 0.089 0.000 0.460 62 V N -0.270 119.675 119.914 0.052 0.000 2.370 62 V HA 0.135 4.383 4.120 0.067 -0.088 0.279 62 V C 1.254 177.361 176.094 0.021 0.000 1.029 62 V CA -1.345 60.981 62.300 0.043 0.000 0.870 62 V CB 0.467 32.303 31.823 0.023 0.000 0.984 62 V HN -0.471 7.821 8.190 0.027 -0.086 0.451 63 G N 7.782 116.597 108.800 0.025 0.000 2.432 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 63 G HA3 -0.272 3.957 3.960 0.010 -0.262 0.219 63 G C 0.662 175.559 174.900 -0.006 0.000 1.135 63 G CA 1.988 47.092 45.100 0.007 0.000 0.767 63 G HN -0.142 8.401 8.290 0.040 -0.229 0.550 64 S N -0.168 115.529 115.700 -0.004 0.000 2.343 64 S HA -0.235 4.227 4.470 -0.013 0.000 0.212 64 S C 1.345 175.936 174.600 -0.016 0.000 1.033 64 S CA 2.784 60.977 58.200 -0.011 0.000 1.004 64 S CB 0.267 63.460 63.200 -0.012 0.000 0.977 64 S HN -0.515 7.918 8.310 0.002 -0.122 0.427 65 S N 1.847 117.537 115.700 -0.015 0.000 2.303 65 S HA -0.039 4.418 4.470 -0.022 0.000 0.207 65 S C -0.051 174.534 174.600 -0.025 0.000 1.025 65 S CA 0.734 58.921 58.200 -0.021 0.000 0.953 65 S CB 1.238 64.426 63.200 -0.021 0.000 0.932 65 S HN 0.124 8.427 8.310 -0.012 0.000 0.472 66 G N -0.603 108.183 108.800 -0.023 0.000 2.325 66 G HA2 -0.084 4.023 3.960 -0.017 0.000 0.214 66 G HA3 -0.084 3.856 3.960 -0.034 0.000 0.214 66 G C -2.362 172.510 174.900 -0.045 0.000 1.087 66 G CA -0.477 44.606 45.100 -0.028 0.000 0.811 66 G HN -0.372 7.908 8.290 -0.018 0.000 0.486 67 D N -0.666 119.709 120.400 -0.041 0.000 2.248 67 D HA 0.157 4.725 4.640 -0.120 0.000 0.246 67 D C -0.802 175.466 176.300 -0.053 0.000 1.027 67 D CA -1.112 52.843 54.000 -0.075 0.000 0.853 67 D CB 1.986 42.746 40.800 -0.068 0.000 1.243 67 D HN -0.551 7.806 8.370 -0.021 0.000 0.462 68 I N 1.142 121.643 120.570 -0.115 0.000 2.337 68 I HA -0.006 4.422 4.170 0.025 -0.242 0.291 68 I C -0.428 175.671 176.117 -0.030 0.000 1.046 68 I CA -0.128 61.137 61.300 -0.059 0.000 1.324 68 I CB -0.280 37.645 38.000 -0.126 0.000 1.409 68 I HN 0.272 8.357 8.210 -0.210 0.000 0.494 69 A N 8.920 131.770 122.820 0.051 0.000 1.997 69 A HA 0.196 4.562 4.320 0.077 0.000 0.212 69 A C -1.220 176.331 177.584 -0.055 0.000 1.178 69 A CA 1.154 53.235 52.037 0.073 0.000 0.698 69 A CB 1.558 20.655 19.000 0.163 0.000 0.842 69 A HN 0.539 8.751 8.150 0.103 0.000 0.458 70 L N -3.072 118.053 121.223 -0.164 0.000 2.438 70 L HA 0.462 4.511 4.340 -0.642 -0.094 0.270 70 L C -2.554 174.316 176.870 0.001 0.000 0.972 70 L CA -0.045 54.495 54.840 -0.499 0.000 0.831 70 L CB 3.770 45.105 42.059 -1.207 0.000 1.273 70 L HN -0.938 7.304 8.230 0.020 0.000 0.405 71 H N 8.106 127.113 119.070 -0.105 0.000 2.854 71 H HA 0.517 5.315 4.556 0.143 -0.156 0.275 71 H C -1.621 173.710 175.328 0.004 0.000 1.198 71 H CA -2.259 53.822 56.048 0.054 0.000 1.489 71 H CB 0.656 30.501 29.762 0.137 0.000 1.519 71 H HN 1.040 9.192 8.280 -0.115 0.059 0.503 72 I N 8.329 128.924 120.570 0.042 0.000 2.353 72 I HA 0.351 4.530 4.170 -0.281 -0.177 0.293 72 I C -1.659 174.369 176.117 -0.148 0.000 0.992 72 I CA -0.579 60.661 61.300 -0.101 0.000 1.268 72 I CB 1.860 39.947 38.000 0.146 0.000 1.387 72 I HN 0.154 8.520 8.210 0.261 0.000 0.478 73 N N 5.786 124.297 118.700 -0.315 0.000 2.558 73 N HA 0.574 5.184 4.740 -0.373 -0.094 0.285 73 N C -2.931 172.326 175.510 -0.421 0.000 1.112 73 N CA -2.546 50.300 53.050 -0.340 0.000 0.857 73 N CB 4.283 42.640 38.487 -0.216 0.000 1.376 73 N HN 0.356 8.522 8.380 -0.356 0.000 0.526 74 P HA 0.085 4.306 4.420 -0.332 0.000 0.272 74 P C -1.698 175.351 177.300 -0.418 0.000 1.223 74 P CA -0.083 62.644 63.100 -0.622 0.000 0.784 74 P CB 1.391 32.282 31.700 -1.348 0.000 0.923 75 R N 0.319 120.696 120.500 -0.205 0.000 2.472 75 R HA 0.198 4.436 4.340 -0.171 0.000 0.294 75 R C 0.018 176.278 176.300 -0.068 0.000 1.243 75 R CA -0.780 55.237 56.100 -0.139 0.000 1.023 75 R CB 1.110 31.343 30.300 -0.111 0.000 1.157 75 R HN 0.200 8.407 8.270 -0.104 0.000 0.530 76 M N 2.689 122.250 119.600 -0.065 0.000 2.159 76 M HA -0.260 4.227 4.480 0.011 0.000 0.263 76 M C 1.729 178.015 176.300 -0.023 0.000 1.063 76 M CA 3.024 58.311 55.300 -0.021 0.000 1.110 76 M CB -0.145 32.444 32.600 -0.020 0.000 1.374 76 M HN 0.418 8.647 8.290 -0.102 0.000 0.411 77 G N -1.950 106.829 108.800 -0.035 0.000 2.813 77 G HA2 -0.316 3.631 3.960 -0.022 0.000 0.208 77 G HA3 -0.316 3.624 3.960 -0.034 0.000 0.208 77 G C 1.077 175.959 174.900 -0.029 0.000 1.395 77 G CA 0.960 46.042 45.100 -0.030 0.000 0.849 77 G HN 0.098 8.351 8.290 -0.047 0.009 0.617 78 N N 1.703 120.381 118.700 -0.036 0.000 2.018 78 N HA -0.213 4.509 4.740 -0.030 0.000 0.196 78 N C 0.932 176.423 175.510 -0.032 0.000 1.043 78 N CA 0.999 54.028 53.050 -0.035 0.000 0.856 78 N CB 0.096 38.556 38.487 -0.044 0.000 1.042 78 N HN -0.131 8.223 8.380 -0.043 0.000 0.423 79 G N -2.093 106.686 108.800 -0.035 0.000 2.245 79 G HA2 -0.212 3.874 3.960 -0.016 0.000 0.130 79 G HA3 -0.212 3.733 3.960 -0.026 0.000 0.130 79 G C -1.746 173.134 174.900 -0.032 0.000 1.040 79 G CA -0.279 44.804 45.100 -0.027 0.000 0.713 79 G HN -0.332 7.932 8.290 -0.044 0.000 0.488 80 T N -3.514 111.011 114.554 -0.047 0.000 2.937 80 T HA 0.178 4.497 4.350 -0.052 0.000 0.297 80 T C -0.842 173.801 174.700 -0.095 0.000 0.991 80 T CA -1.821 60.240 62.100 -0.065 0.000 0.990 80 T CB 2.968 71.790 68.868 -0.077 0.000 0.991 80 T HN -0.940 7.266 8.240 -0.056 0.000 0.440 81 V N 7.164 127.021 119.914 -0.095 0.000 2.353 81 V HA 0.017 4.214 4.120 -0.177 -0.184 0.264 81 V C -0.389 175.545 176.094 -0.268 0.000 1.049 81 V CA -0.224 61.984 62.300 -0.153 0.000 0.896 81 V CB 0.234 32.046 31.823 -0.019 0.000 1.025 81 V HN 0.352 8.502 8.190 -0.067 0.000 0.475 82 V N 8.800 128.552 119.914 -0.270 0.000 2.775 82 V HA -0.001 4.091 4.120 -0.270 -0.134 0.299 82 V C -0.761 175.104 176.094 -0.382 0.000 1.062 82 V CA -0.155 61.968 62.300 -0.295 0.000 1.063 82 V CB 0.520 32.194 31.823 -0.249 0.000 0.994 82 V HN -0.232 7.808 8.190 -0.250 0.000 0.483 83 R N 3.460 123.752 120.500 -0.346 0.000 2.561 83 R HA 0.721 5.042 4.340 -0.407 -0.226 0.297 83 R C -1.054 175.125 176.300 -0.202 0.000 0.969 83 R CA -1.445 54.455 56.100 -0.333 0.000 0.879 83 R CB 3.202 33.303 30.300 -0.331 0.000 1.178 83 R HN 0.243 8.252 8.270 -0.283 0.091 0.445 84 N N 2.456 121.070 118.700 -0.143 0.000 2.902 84 N HA 0.694 5.680 4.740 0.091 -0.192 0.268 84 N C -1.969 173.669 175.510 0.213 0.000 1.450 84 N CA -1.076 52.044 53.050 0.118 0.000 0.819 84 N CB 4.765 43.426 38.487 0.290 0.000 1.540 84 N HN 0.798 8.911 8.380 -0.240 0.123 0.545 85 S N -2.540 113.348 115.700 0.313 0.000 2.614 85 S HA 0.256 4.783 4.470 0.094 0.000 0.259 85 S C -1.445 173.111 174.600 -0.073 0.000 1.118 85 S CA -0.244 58.028 58.200 0.120 0.000 1.065 85 S CB 1.099 64.345 63.200 0.076 0.000 1.121 85 S HN 0.123 8.698 8.310 0.441 0.000 0.458 86 L N 6.289 127.153 121.223 -0.598 0.000 2.369 86 L HA 0.089 3.539 4.340 -1.590 -0.065 0.279 86 L C -1.914 174.595 176.870 -0.603 0.000 1.108 86 L CA 0.137 54.179 54.840 -1.329 0.000 0.852 86 L CB 0.507 41.362 42.059 -2.007 0.000 1.169 86 L HN 0.254 8.213 8.230 -0.452 0.000 0.452 87 L N 5.595 126.562 121.223 -0.426 0.000 2.387 87 L HA 0.237 4.477 4.340 -0.167 0.000 0.266 87 L C -0.192 176.558 176.870 -0.200 0.000 1.059 87 L CA -1.934 52.781 54.840 -0.209 0.000 0.801 87 L CB 1.661 43.666 42.059 -0.089 0.000 1.223 87 L HN 0.447 8.310 8.230 -0.442 0.101 0.456 88 N N 3.488 122.117 118.700 -0.117 0.000 2.291 88 N HA -0.389 4.291 4.740 -0.100 0.000 0.281 88 N C 1.111 176.575 175.510 -0.076 0.000 1.388 88 N CA 1.780 54.777 53.050 -0.088 0.000 0.920 88 N CB -0.823 37.633 38.487 -0.050 0.000 1.276 88 N HN 0.451 8.778 8.380 -0.089 0.000 0.493 89 G N 1.646 110.393 108.800 -0.088 0.000 2.205 89 G HA2 -0.425 3.515 3.960 -0.033 0.000 0.269 89 G HA3 -0.425 3.522 3.960 -0.020 0.000 0.269 89 G C -0.678 174.208 174.900 -0.022 0.000 0.977 89 G CA 0.802 45.877 45.100 -0.043 0.000 0.652 89 G HN 0.549 8.771 8.290 -0.113 0.000 0.539 90 S N -0.996 114.661 115.700 -0.072 0.000 2.709 90 S HA 0.465 4.985 4.470 0.084 0.000 0.302 90 S C -2.062 172.481 174.600 -0.095 0.000 1.127 90 S CA -1.934 56.264 58.200 -0.004 0.000 0.905 90 S CB 1.954 65.164 63.200 0.017 0.000 1.151 90 S HN 0.027 7.991 8.310 -0.125 0.272 0.510 91 W N -0.842 120.471 121.300 0.021 0.000 2.902 91 W HA 0.170 4.848 4.660 0.030 0.000 0.346 91 W C -0.467 176.069 176.519 0.028 0.000 1.139 91 W CA -1.007 56.353 57.345 0.026 0.000 1.139 91 W CB 3.819 33.292 29.460 0.022 0.000 1.439 91 W HN 0.026 8.356 8.180 0.250 0.000 0.558 92 G N 0.363 109.403 108.800 0.400 0.000 2.722 92 G HA2 0.097 4.158 3.960 0.168 0.000 0.201 92 G HA3 0.097 4.226 3.960 0.216 -0.039 0.201 92 G C -1.539 173.480 174.900 0.198 0.000 1.926 92 G CA -0.235 45.008 45.100 0.238 0.000 0.872 92 G HN 0.034 8.687 8.290 0.605 0.000 0.581 93 S N -2.496 113.302 115.700 0.164 0.000 2.636 93 S HA 0.062 4.569 4.470 0.061 0.000 0.266 93 S C -2.401 172.218 174.600 0.032 0.000 1.147 93 S CA -0.441 57.805 58.200 0.076 0.000 0.815 93 S CB 2.539 65.768 63.200 0.049 0.000 1.119 93 S HN -0.332 8.090 8.310 0.187 0.000 0.470 94 E N 0.937 121.123 120.200 -0.023 0.000 2.146 94 E HA 0.135 4.575 4.350 -0.083 -0.139 0.282 94 E C -0.686 175.868 176.600 -0.077 0.000 0.989 94 E CA -0.473 55.885 56.400 -0.070 0.000 0.799 94 E CB 0.798 30.442 29.700 -0.092 0.000 1.088 94 E HN 0.190 8.536 8.360 -0.025 0.000 0.397 95 E N 6.106 126.241 120.200 -0.109 0.000 2.191 95 E HA 0.248 4.544 4.350 -0.090 0.000 0.263 95 E C -1.481 175.006 176.600 -0.189 0.000 0.881 95 E CA -1.095 55.233 56.400 -0.120 0.000 0.757 95 E CB 2.659 32.303 29.700 -0.094 0.000 1.147 95 E HN 0.472 8.646 8.360 -0.134 0.105 0.414 96 K N 3.335 123.639 120.400 -0.159 0.000 2.463 96 K HA 0.385 4.701 4.320 -0.251 -0.147 0.255 96 K C -0.658 175.856 176.600 -0.143 0.000 0.942 96 K CA -1.062 55.118 56.287 -0.179 0.000 0.814 96 K CB 1.944 34.363 32.500 -0.136 0.000 1.122 96 K HN 0.311 8.490 8.250 -0.118 0.000 0.425 97 K N 6.091 126.388 120.400 -0.171 0.000 2.589 97 K HA 0.144 4.429 4.320 -0.059 0.000 0.298 97 K C -2.259 174.312 176.600 -0.049 0.000 1.136 97 K CA 0.731 56.965 56.287 -0.089 0.000 1.020 97 K CB 1.757 34.221 32.500 -0.059 0.000 1.345 97 K HN 0.569 8.664 8.250 -0.259 0.000 0.478 98 I N 4.879 125.448 120.570 -0.002 0.000 2.827 98 I HA 0.499 4.738 4.170 0.114 0.000 0.298 98 I C -1.601 174.550 176.117 0.056 0.000 1.235 98 I CA -1.169 60.169 61.300 0.063 0.000 1.021 98 I CB 3.497 41.541 38.000 0.073 0.000 1.259 98 I HN 0.320 8.521 8.210 -0.015 0.000 0.427 99 T N 5.128 119.738 114.554 0.094 0.000 2.983 99 T HA -0.021 4.369 4.350 0.066 0.000 0.250 99 T C -0.802 173.982 174.700 0.139 0.000 1.037 99 T CA 0.917 63.076 62.100 0.099 0.000 1.142 99 T CB 0.592 69.520 68.868 0.100 0.000 0.876 99 T HN 0.803 9.113 8.240 0.117 0.000 0.455 100 H N 0.466 119.514 119.070 -0.038 0.000 2.856 100 H HA 0.160 4.686 4.556 -0.050 0.000 0.355 100 H C -2.476 172.776 175.328 -0.126 0.000 1.079 100 H CA -1.149 54.861 56.048 -0.065 0.000 1.240 100 H CB 2.070 31.796 29.762 -0.059 0.000 1.701 100 H HN -0.299 8.143 8.280 0.270 0.000 0.527 101 N N 3.228 121.710 118.700 -0.364 0.000 2.609 101 N HA 0.164 4.451 4.740 -0.754 0.000 0.234 101 N C -0.341 174.857 175.510 -0.521 0.000 1.001 101 N CA -3.679 49.069 53.050 -0.505 0.000 0.926 101 N CB 1.242 39.610 38.487 -0.197 0.000 1.130 101 N HN 0.206 8.490 8.380 -0.161 0.000 0.510 102 P HA -0.054 4.243 4.420 -0.205 0.000 0.216 102 P C -0.719 176.426 177.300 -0.257 0.000 1.153 102 P CA 0.533 63.378 63.100 -0.425 0.000 0.844 102 P CB 0.489 31.960 31.700 -0.383 0.000 0.787 103 F N -0.910 118.975 119.950 -0.107 0.000 2.374 103 F HA -0.275 4.142 4.527 -0.182 0.000 0.405 103 F C -0.135 175.606 175.800 -0.098 0.000 0.976 103 F CA 0.966 58.870 58.000 -0.159 0.000 1.037 103 F CB -1.170 37.684 39.000 -0.245 0.000 0.888 103 F HN -0.351 6.993 8.300 -1.593 0.000 0.519 104 G N 1.606 110.459 108.800 0.089 0.000 2.662 104 G HA2 0.321 4.298 3.960 0.028 0.000 0.302 104 G HA3 0.321 4.306 3.960 0.042 0.000 0.302 104 G C -2.973 171.913 174.900 -0.023 0.000 1.389 104 G CA -2.299 42.822 45.100 0.035 0.000 0.998 104 G HN 0.053 8.412 8.290 0.116 0.000 0.502 105 P HA -0.273 4.160 4.420 -0.164 -0.111 0.268 105 P C -0.237 177.032 177.300 -0.052 0.000 1.282 105 P CA 0.023 63.073 63.100 -0.084 0.000 0.880 105 P CB -1.210 30.466 31.700 -0.039 0.000 0.971 106 G N 5.461 114.189 108.800 -0.119 0.000 2.205 106 G HA2 -0.226 3.877 3.960 0.238 0.000 0.180 106 G HA3 -0.226 3.804 3.960 0.117 0.000 0.180 106 G C -1.685 173.404 174.900 0.315 0.000 1.004 106 G CA -0.168 45.002 45.100 0.117 0.000 0.670 106 G HN 0.666 8.728 8.290 -0.380 0.000 0.496 107 Q N -1.781 118.123 119.800 0.172 0.000 2.397 107 Q HA 0.342 5.025 4.340 0.573 0.000 0.275 107 Q C -1.082 175.157 176.000 0.399 0.000 1.090 107 Q CA -1.972 54.058 55.803 0.379 0.000 0.809 107 Q CB 3.001 31.891 28.738 0.252 0.000 1.362 107 Q HN -0.519 7.711 8.270 -0.068 0.000 0.431 108 F N -0.323 119.912 119.950 0.476 0.000 2.472 108 F HA -0.213 4.649 4.527 0.557 0.000 0.312 108 F C 0.213 176.225 175.800 0.354 0.000 1.256 108 F CA 1.306 59.552 58.000 0.410 0.000 1.275 108 F CB 1.086 40.209 39.000 0.206 0.000 1.228 108 F HN 0.179 9.062 8.300 0.973 0.000 0.567 109 F N -4.424 115.722 119.950 0.326 0.000 2.670 109 F HA 0.287 4.944 4.527 0.217 0.000 0.332 109 F C -2.651 173.283 175.800 0.223 0.000 1.179 109 F CA -0.911 57.237 58.000 0.248 0.000 1.076 109 F CB 2.517 41.700 39.000 0.306 0.000 1.322 109 F HN -0.285 8.113 8.300 0.163 0.000 0.515 110 D N 5.384 125.886 120.400 0.171 0.000 2.396 110 D HA 0.245 4.827 4.640 -0.097 0.000 0.225 110 D C -1.799 174.640 176.300 0.231 0.000 1.121 110 D CA -0.867 53.174 54.000 0.069 0.000 0.853 110 D CB 1.257 42.090 40.800 0.055 0.000 1.043 110 D HN -0.012 8.783 8.370 0.255 -0.271 0.500 111 L N 6.776 128.156 121.223 0.262 0.000 2.317 111 L HA 0.854 5.586 4.340 0.381 -0.164 0.281 111 L C -1.856 175.162 176.870 0.246 0.000 1.024 111 L CA -1.455 53.611 54.840 0.376 0.000 0.810 111 L CB 3.093 45.514 42.059 0.602 0.000 1.240 111 L HN -0.011 8.270 8.230 0.085 0.000 0.427 112 S N 5.582 121.427 115.700 0.240 0.000 2.776 112 S HA 0.426 5.133 4.470 0.196 -0.119 0.284 112 S C -1.371 173.368 174.600 0.231 0.000 1.160 112 S CA -0.243 58.082 58.200 0.209 0.000 1.051 112 S CB 1.978 65.271 63.200 0.156 0.000 1.037 112 S HN 0.504 8.968 8.310 0.256 0.000 0.485 113 I N 6.019 126.718 120.570 0.215 0.000 2.385 113 I HA 0.089 4.463 4.170 0.161 -0.107 0.294 113 I C -0.952 175.213 176.117 0.080 0.000 0.988 113 I CA -0.631 60.778 61.300 0.182 0.000 1.265 113 I CB 1.448 39.606 38.000 0.262 0.000 1.388 113 I HN 0.852 9.115 8.210 0.232 0.086 0.480 114 R N 5.503 126.004 120.500 0.002 0.000 2.338 114 R HA 0.287 4.560 4.340 -0.111 0.000 0.317 114 R C -1.213 174.702 176.300 -0.642 0.000 0.968 114 R CA -1.260 54.755 56.100 -0.142 0.000 0.849 114 R CB 2.526 32.862 30.300 0.059 0.000 1.128 114 R HN 0.296 8.491 8.270 0.071 0.117 0.448 115 C N 4.762 123.612 119.300 -0.750 0.000 2.325 115 C HA 0.177 2.756 4.460 -3.136 0.000 0.347 115 C C -1.428 173.364 174.990 -0.330 0.000 1.263 115 C CA -1.292 57.008 59.018 -1.196 0.000 1.806 115 C CB 1.285 28.725 27.740 -0.500 0.000 2.405 115 C HN 0.205 8.203 8.230 -0.387 0.000 0.537 116 G N 6.528 115.266 108.800 -0.103 0.000 3.217 116 G HA2 0.297 4.296 3.960 0.065 0.000 0.213 116 G HA3 0.297 4.365 3.960 0.058 -0.073 0.213 116 G C -1.226 173.806 174.900 0.219 0.000 1.294 116 G CA -0.759 44.395 45.100 0.089 0.000 0.987 116 G HN -0.608 7.635 8.290 -0.077 0.000 0.584 117 L N -1.481 119.838 121.223 0.160 0.000 2.362 117 L HA 0.031 4.396 4.340 0.042 0.000 0.204 117 L C 0.355 177.306 176.870 0.135 0.000 1.060 117 L CA 1.625 56.531 54.840 0.110 0.000 0.827 117 L CB 0.895 43.016 42.059 0.103 0.000 1.027 117 L HN 0.089 8.386 8.230 0.111 0.000 0.474 118 D N -2.228 118.236 120.400 0.106 0.000 2.183 118 D HA -0.023 4.674 4.640 0.096 0.000 0.205 118 D C -0.772 175.400 176.300 -0.214 0.000 0.962 118 D CA 1.838 55.863 54.000 0.041 0.000 0.849 118 D CB 0.881 41.673 40.800 -0.014 0.000 0.978 118 D HN 0.065 8.479 8.370 0.073 0.000 0.488 119 R N -8.089 112.173 120.500 -0.397 0.000 2.855 119 R HA 0.064 3.189 4.340 -2.025 0.000 0.274 119 R C -2.507 173.693 176.300 -0.166 0.000 0.997 119 R CA -0.901 54.710 56.100 -0.815 0.000 0.856 119 R CB 1.603 31.622 30.300 -0.468 0.000 1.378 119 R HN -0.758 7.446 8.270 -0.111 0.000 0.462 120 F N -2.379 117.317 119.950 -0.423 0.000 2.440 120 F HA 0.645 5.300 4.527 -0.029 -0.145 0.328 120 F C 0.367 176.174 175.800 0.011 0.000 1.070 120 F CA -2.978 54.980 58.000 -0.069 0.000 1.011 120 F CB 2.808 41.903 39.000 0.158 0.000 1.226 120 F HN -0.396 7.811 8.300 -0.255 -0.060 0.491 121 K N 1.677 122.165 120.400 0.147 0.000 2.616 121 K HA 0.335 4.692 4.320 0.062 0.000 0.241 121 K C -1.379 175.200 176.600 -0.035 0.000 0.961 121 K CA -0.741 55.588 56.287 0.070 0.000 0.942 121 K CB 1.969 34.569 32.500 0.167 0.000 1.153 121 K HN 0.494 8.668 8.250 0.056 0.109 0.452 122 V N 5.173 124.914 119.914 -0.288 0.000 2.465 122 V HA 0.236 4.511 4.120 -0.031 -0.174 0.279 122 V C -0.834 174.989 176.094 -0.452 0.000 1.045 122 V CA -1.007 61.097 62.300 -0.327 0.000 0.938 122 V CB 0.337 31.734 31.823 -0.710 0.000 0.986 122 V HN 0.235 8.213 8.190 -0.354 0.000 0.467 123 Y N 5.191 125.469 120.300 -0.037 0.000 2.485 123 Y HA 0.274 4.996 4.550 0.017 -0.162 0.345 123 Y C -1.833 174.108 175.900 0.068 0.000 0.998 123 Y CA -1.985 56.130 58.100 0.026 0.000 1.059 123 Y CB 4.215 42.709 38.460 0.056 0.000 1.234 123 Y HN 0.924 9.246 8.280 0.258 0.113 0.461 124 A N 0.653 123.617 122.820 0.241 0.000 2.410 124 A HA 0.823 5.535 4.320 0.240 -0.247 0.289 124 A C -0.940 176.776 177.584 0.219 0.000 1.200 124 A CA -1.864 50.304 52.037 0.218 0.000 0.751 124 A CB 1.991 21.051 19.000 0.099 0.000 1.161 124 A HN 0.884 9.061 8.150 0.250 0.123 0.459 125 N N 2.678 121.485 118.700 0.179 0.000 2.735 125 N HA -0.416 4.490 4.740 0.098 -0.108 0.248 125 N C 0.012 175.585 175.510 0.105 0.000 1.083 125 N CA 1.043 54.169 53.050 0.128 0.000 0.703 125 N CB -2.002 36.565 38.487 0.134 0.000 1.005 125 N HN 0.440 9.040 8.380 0.181 -0.111 0.550 126 G N -4.445 104.428 108.800 0.122 0.000 2.212 126 G HA2 -0.490 3.528 3.960 0.098 0.000 0.255 126 G HA3 -0.490 3.504 3.960 0.057 0.000 0.255 126 G C -1.747 173.232 174.900 0.133 0.000 1.062 126 G CA 0.251 45.413 45.100 0.104 0.000 0.815 126 G HN 0.441 8.809 8.290 0.148 0.011 0.497 127 Q N -1.827 118.089 119.800 0.193 0.000 2.263 127 Q HA 0.118 4.511 4.340 0.088 0.000 0.266 127 Q C -1.271 174.823 176.000 0.157 0.000 1.002 127 Q CA -1.689 54.175 55.803 0.103 0.000 0.790 127 Q CB 3.689 32.332 28.738 -0.158 0.000 1.272 127 Q HN -0.447 7.965 8.270 0.248 0.007 0.435 128 H N 7.447 126.511 119.070 -0.010 0.000 3.342 128 H HA -0.222 4.072 4.556 -0.625 -0.113 0.237 128 H C -0.601 174.660 175.328 -0.112 0.000 1.044 128 H CA 1.335 57.236 56.048 -0.245 0.000 1.436 128 H CB -0.332 29.307 29.762 -0.204 0.000 1.569 128 H HN 0.567 8.969 8.280 0.203 0.000 0.507 129 L N 6.953 127.943 121.223 -0.389 0.000 1.948 129 L HA -0.289 4.068 4.340 0.028 0.000 0.212 129 L C -1.490 175.176 176.870 -0.340 0.000 1.074 129 L CA 2.817 57.500 54.840 -0.262 0.000 0.753 129 L CB 1.119 42.980 42.059 -0.330 0.000 0.888 129 L HN 0.039 8.030 8.230 -0.400 0.000 0.432 130 F N -11.259 108.379 119.950 -0.521 0.000 2.877 130 F HA 0.198 4.435 4.527 -0.485 0.000 0.319 130 F C -2.766 172.871 175.800 -0.273 0.000 1.174 130 F CA -2.119 55.640 58.000 -0.401 0.000 0.903 130 F CB 0.850 39.764 39.000 -0.144 0.000 1.357 130 F HN -0.923 6.775 8.300 -1.003 0.000 0.472 131 D N -1.060 119.584 120.400 0.407 0.000 2.350 131 D HA 0.358 5.288 4.640 0.267 -0.129 0.238 131 D C -1.269 175.306 176.300 0.459 0.000 0.989 131 D CA -2.236 51.974 54.000 0.349 0.000 0.921 131 D CB 3.513 44.445 40.800 0.219 0.000 1.297 131 D HN 0.095 8.700 8.370 0.392 0.000 0.490 132 F N 4.658 124.711 119.950 0.172 0.000 2.430 132 F HA 0.360 4.904 4.527 0.028 0.000 0.362 132 F C -2.029 173.686 175.800 -0.142 0.000 1.103 132 F CA -2.433 55.587 58.000 0.034 0.000 1.045 132 F CB 1.879 40.895 39.000 0.025 0.000 1.276 132 F HN -0.479 7.999 8.300 0.296 0.000 0.444 133 A N 8.417 131.083 122.820 -0.256 0.000 2.520 133 A HA -0.181 3.838 4.320 -0.502 0.000 0.245 133 A C -0.706 176.408 177.584 -0.783 0.000 1.072 133 A CA 0.060 51.830 52.037 -0.446 0.000 0.761 133 A CB 0.506 19.420 19.000 -0.142 0.000 1.004 133 A HN 0.464 8.639 8.150 0.042 0.000 0.499 134 H N 4.694 123.347 119.070 -0.696 0.000 3.325 134 H HA -0.154 3.808 4.556 -0.989 0.000 0.242 134 H C -0.101 175.091 175.328 -0.227 0.000 1.117 134 H CA 1.140 56.813 56.048 -0.625 0.000 1.470 134 H CB -1.478 27.987 29.762 -0.495 0.000 1.573 134 H HN 0.460 8.337 8.280 -0.671 0.000 0.501 135 R N 4.270 124.824 120.500 0.090 0.000 2.066 135 R HA -0.208 4.187 4.340 0.092 0.000 0.224 135 R C -0.212 176.163 176.300 0.124 0.000 1.122 135 R CA 1.495 57.682 56.100 0.145 0.000 0.974 135 R CB 0.796 31.233 30.300 0.228 0.000 0.871 135 R HN -0.089 8.291 8.270 0.183 0.000 0.435 136 L N -0.232 121.089 121.223 0.163 0.000 2.259 136 L HA 0.186 4.584 4.340 0.096 0.000 0.288 136 L C -0.195 176.765 176.870 0.150 0.000 1.051 136 L CA -0.799 54.121 54.840 0.133 0.000 0.824 136 L CB 0.879 43.018 42.059 0.133 0.000 1.206 136 L HN -0.283 8.088 8.230 0.235 0.000 0.429 137 S N 7.046 122.810 115.700 0.108 0.000 2.407 137 S HA -0.442 4.095 4.470 0.113 0.000 0.235 137 S C 0.798 175.504 174.600 0.178 0.000 1.036 137 S CA 3.054 61.328 58.200 0.123 0.000 1.013 137 S CB -0.250 62.993 63.200 0.072 0.000 0.820 137 S HN 0.571 8.930 8.310 0.081 0.000 0.476 138 A N -0.300 122.579 122.820 0.099 0.000 2.346 138 A HA 0.175 4.468 4.320 -0.045 0.000 0.242 138 A C 0.682 178.255 177.584 -0.018 0.000 1.323 138 A CA 0.140 52.183 52.037 0.009 0.000 0.940 138 A CB -1.625 17.373 19.000 -0.004 0.000 0.943 138 A HN -0.040 8.136 8.150 0.086 0.025 0.501 139 F N -0.521 119.410 119.950 -0.031 0.000 2.115 139 F HA -0.503 4.052 4.527 0.045 0.000 0.300 139 F C 1.151 176.983 175.800 0.052 0.000 1.092 139 F CA 2.541 60.544 58.000 0.005 0.000 1.245 139 F CB -1.236 37.717 39.000 -0.079 0.000 0.995 139 F HN -0.091 8.266 8.300 0.415 0.192 0.481 140 Q N -0.676 118.306 119.800 -1.364 0.000 2.133 140 Q HA -0.466 3.627 4.340 -0.836 -0.255 0.208 140 Q C 2.315 178.136 176.000 -0.298 0.000 0.991 140 Q CA 2.501 57.767 55.803 -0.896 0.000 0.867 140 Q CB -0.957 27.295 28.738 -0.811 0.000 0.911 140 Q HN 0.195 7.236 8.270 -2.039 0.006 0.417 141 R N -1.571 118.806 120.500 -0.205 0.000 2.103 141 R HA -0.306 3.989 4.340 -0.076 0.000 0.242 141 R C 0.938 177.235 176.300 -0.006 0.000 1.142 141 R CA 1.841 57.895 56.100 -0.077 0.000 0.960 141 R CB -0.025 30.244 30.300 -0.051 0.000 0.858 141 R HN -0.392 7.609 8.270 -0.253 0.117 0.439 142 V N 0.835 120.774 119.914 0.041 0.000 2.484 142 V HA -0.293 3.894 4.120 0.110 0.000 0.276 142 V C -0.746 175.440 176.094 0.154 0.000 0.976 142 V CA 1.849 64.227 62.300 0.129 0.000 1.141 142 V CB -0.256 31.699 31.823 0.220 0.000 0.975 142 V HN -0.312 7.781 8.190 0.022 0.110 0.466 143 D N 3.246 123.719 120.400 0.121 0.000 2.650 143 D HA 0.128 4.860 4.640 0.154 0.000 0.265 143 D C -0.832 175.535 176.300 0.112 0.000 1.339 143 D CA -1.128 52.943 54.000 0.118 0.000 0.816 143 D CB 0.550 41.390 40.800 0.067 0.000 1.091 143 D HN -0.171 8.256 8.370 0.095 0.000 0.483 144 T N 0.511 115.145 114.554 0.132 0.000 2.921 144 T HA 0.256 4.710 4.350 0.070 -0.061 0.297 144 T C -2.425 172.307 174.700 0.052 0.000 1.013 144 T CA -0.588 61.564 62.100 0.087 0.000 0.990 144 T CB 2.872 71.779 68.868 0.065 0.000 1.023 144 T HN -0.185 8.098 8.240 0.175 0.062 0.447 145 L N 7.308 128.511 121.223 -0.034 0.000 2.377 145 L HA 0.673 4.824 4.340 -0.523 -0.125 0.270 145 L C -2.788 173.963 176.870 -0.198 0.000 0.991 145 L CA -0.953 53.720 54.840 -0.279 0.000 0.851 145 L CB 3.012 44.913 42.059 -0.262 0.000 1.218 145 L HN 0.576 8.709 8.230 0.008 0.101 0.420 146 E N 5.477 125.529 120.200 -0.247 0.000 2.221 146 E HA 0.852 5.175 4.350 -0.320 -0.165 0.268 146 E C -1.292 175.150 176.600 -0.263 0.000 0.933 146 E CA -2.972 53.253 56.400 -0.291 0.000 0.809 146 E CB 3.550 33.081 29.700 -0.282 0.000 1.190 146 E HN 0.540 8.720 8.360 -0.300 0.000 0.406 147 I N 1.052 121.460 120.570 -0.270 0.000 2.497 147 I HA 0.541 4.852 4.170 -0.060 -0.177 0.284 147 I C -1.762 174.268 176.117 -0.145 0.000 1.060 147 I CA -0.906 60.329 61.300 -0.107 0.000 1.071 147 I CB 2.080 40.089 38.000 0.016 0.000 1.216 147 I HN 0.283 8.233 8.210 -0.433 0.000 0.442 148 Q N 6.213 125.963 119.800 -0.082 0.000 2.495 148 Q HA 0.299 4.591 4.340 -0.080 0.000 0.283 148 Q C -0.781 175.242 176.000 0.038 0.000 1.097 148 Q CA -2.091 53.678 55.803 -0.056 0.000 0.836 148 Q CB 3.245 31.939 28.738 -0.074 0.000 1.426 148 Q HN 0.161 8.408 8.270 -0.039 0.000 0.459 149 G N -1.296 107.525 108.800 0.035 0.000 2.443 149 G HA2 -0.310 3.674 3.960 0.040 0.000 0.209 149 G HA3 -0.310 3.712 3.960 0.102 0.000 0.209 149 G C -1.751 173.188 174.900 0.064 0.000 1.176 149 G CA -0.425 44.714 45.100 0.064 0.000 1.074 149 G HN 0.188 8.486 8.290 0.013 0.000 0.577 150 D N 4.950 125.409 120.400 0.098 0.000 2.477 150 D HA 0.344 4.998 4.640 0.025 0.000 0.239 150 D C -1.851 174.467 176.300 0.030 0.000 1.102 150 D CA -0.609 53.424 54.000 0.054 0.000 0.901 150 D CB -0.374 40.450 40.800 0.040 0.000 1.026 150 D HN -0.036 8.303 8.370 0.143 0.116 0.515 151 V N 0.783 120.654 119.914 -0.071 0.000 2.969 151 V HA 0.186 4.136 4.120 -0.283 0.000 0.304 151 V C -1.875 174.125 176.094 -0.156 0.000 1.192 151 V CA -2.403 59.744 62.300 -0.256 0.000 0.962 151 V CB 3.605 35.045 31.823 -0.637 0.000 1.045 151 V HN -0.190 7.976 8.190 -0.040 0.000 0.428 152 T N 10.936 125.412 114.554 -0.129 0.000 3.016 152 T HA 0.206 4.527 4.350 -0.048 0.000 0.335 152 T C -0.989 173.646 174.700 -0.108 0.000 1.176 152 T CA -0.250 61.816 62.100 -0.057 0.000 0.987 152 T CB -0.357 68.553 68.868 0.070 0.000 1.073 152 T HN 0.137 8.282 8.240 -0.158 0.000 0.547 153 L N 6.814 127.958 121.223 -0.132 0.000 2.416 153 L HA -0.156 4.050 4.340 -0.223 0.000 0.272 153 L C -0.924 175.864 176.870 -0.138 0.000 1.161 153 L CA 0.910 55.642 54.840 -0.180 0.000 0.845 153 L CB -0.193 41.728 42.059 -0.231 0.000 1.119 153 L HN 0.427 8.592 8.230 -0.109 0.000 0.464 154 S N 2.343 117.958 115.700 -0.142 0.000 2.665 154 S HA 0.268 4.680 4.470 -0.096 0.000 0.240 154 S C -0.896 173.598 174.600 -0.177 0.000 1.081 154 S CA 1.604 59.736 58.200 -0.114 0.000 0.887 154 S CB 2.991 66.167 63.200 -0.039 0.000 0.805 154 S HN 0.636 8.735 8.310 -0.169 0.109 0.486 155 Y N 1.743 121.854 120.300 -0.315 0.000 2.441 155 Y HA 0.378 4.891 4.550 -0.370 -0.184 0.334 155 Y C -2.988 172.757 175.900 -0.258 0.000 1.061 155 Y CA -0.876 57.021 58.100 -0.339 0.000 1.032 155 Y CB 3.775 42.007 38.460 -0.380 0.000 1.266 155 Y HN 0.309 8.531 8.280 -0.097 0.000 0.441 156 V N 7.417 126.940 119.914 -0.652 0.000 2.612 156 V HA 0.375 4.525 4.120 -0.182 -0.140 0.301 156 V C -2.451 173.381 176.094 -0.438 0.000 1.059 156 V CA -1.308 60.727 62.300 -0.440 0.000 0.886 156 V CB 3.782 35.227 31.823 -0.630 0.000 1.007 156 V HN 0.002 7.661 8.190 -0.885 0.000 0.426 157 Q N 5.965 125.678 119.800 -0.145 0.000 2.284 157 Q HA 0.407 4.719 4.340 -0.047 0.000 0.269 157 Q C -1.943 174.117 176.000 0.099 0.000 1.026 157 Q CA -0.966 54.824 55.803 -0.022 0.000 0.831 157 Q CB 4.311 33.081 28.738 0.052 0.000 1.322 157 Q HN -0.343 7.933 8.270 0.010 0.000 0.419 158 I N 6.429 127.062 120.570 0.104 0.000 2.241 158 I HA 0.039 4.296 4.170 0.145 0.000 0.294 158 I C -0.589 175.596 176.117 0.112 0.000 1.145 158 I CA -0.813 60.563 61.300 0.127 0.000 1.261 158 I CB -1.047 37.034 38.000 0.135 0.000 1.475 158 I HN 0.225 8.488 8.210 0.088 0.000 0.533 159 S N 6.141 121.908 115.700 0.112 0.000 2.546 159 S HA -0.145 4.379 4.470 0.090 0.000 0.290 159 S C 0.477 175.124 174.600 0.079 0.000 1.290 159 S CA 1.483 59.737 58.200 0.091 0.000 1.069 159 S CB 0.732 63.980 63.200 0.079 0.000 0.846 159 S HN -0.213 8.171 8.310 0.123 0.000 0.495 160 G N 2.985 111.826 108.800 0.068 0.000 3.262 160 G HA2 0.388 4.387 3.960 0.065 0.000 0.229 160 G HA3 0.388 4.385 3.960 0.062 0.000 0.229 160 G C -1.731 173.198 174.900 0.048 0.000 1.280 160 G CA -0.897 44.240 45.100 0.061 0.000 0.951 160 G HN -0.122 8.207 8.290 0.066 0.000 0.589 161 P HA 0.057 4.497 4.420 0.033 0.000 0.239 161 P C 0.434 177.753 177.300 0.032 0.000 1.184 161 P CA 0.188 63.309 63.100 0.035 0.000 0.760 161 P CB 0.063 31.784 31.700 0.034 0.000 0.884 162 S N -0.630 115.091 115.700 0.035 0.000 2.389 162 S HA -0.323 4.165 4.470 0.030 0.000 0.229 162 S C 0.695 175.311 174.600 0.028 0.000 1.048 162 S CA 1.831 60.051 58.200 0.033 0.000 1.117 162 S CB -0.438 62.785 63.200 0.039 0.000 1.020 162 S HN -0.015 8.221 8.310 0.041 0.098 0.430 163 S N 1.806 117.523 115.700 0.029 0.000 2.555 163 S HA -0.095 4.388 4.470 0.021 0.000 0.293 163 S C -0.702 173.909 174.600 0.018 0.000 1.248 163 S CA 1.078 59.291 58.200 0.022 0.000 1.096 163 S CB 0.215 63.428 63.200 0.021 0.000 0.881 163 S HN -0.130 8.199 8.310 0.033 0.000 0.498 164 G N 0.000 108.809 108.800 0.015 0.000 5.446 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 164 G CA 0.000 45.108 45.100 0.013 0.000 0.502 164 G HN 0.000 8.299 8.290 0.015 0.000 0.925