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 1u3n_1_A DATA FIRST_RESID 35 DATA SEQUENCE VVETSAFGHH VQLVNREGKA VGFIEIKESD DEGLDIHISA NSLRPGASLG DATA SEQUENCE FHIYEKGScV RPDFESAGGP FNPLNKEHGF NNPMGHHAGD LPNLEVGADG DATA SEQUENCE KVDVIMNAPD TSLKKGSKLN ILDEDGSAFI IHEQADDYLT NPSGNSGARI DATA SEQUENCE VcGALLGNNE KQ 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 35 V HA 0.000 4.127 4.120 0.012 0.000 0.244 35 V C 0.000 176.104 176.094 0.017 0.000 1.182 35 V CA 0.000 62.308 62.300 0.013 0.000 1.235 35 V CB 0.000 31.830 31.823 0.012 0.000 1.184 36 V N 1.180 121.105 119.914 0.019 0.000 3.130 36 V HA 0.522 4.658 4.120 0.027 0.000 0.310 36 V C -1.922 174.187 176.094 0.025 0.000 1.158 36 V CA -0.247 62.068 62.300 0.025 0.000 1.029 36 V CB 3.321 35.161 31.823 0.028 0.000 1.057 36 V HN 0.276 8.476 8.190 0.017 0.000 0.436 37 E N 2.536 122.755 120.200 0.032 0.000 2.370 37 E HA 0.548 4.911 4.350 0.022 0.000 0.259 37 E C -1.915 174.706 176.600 0.036 0.000 0.947 37 E CA -0.497 55.921 56.400 0.030 0.000 0.809 37 E CB 2.933 32.650 29.700 0.028 0.000 1.300 37 E HN 0.478 8.862 8.360 0.040 0.000 0.419 38 T N -0.671 113.900 114.554 0.028 0.000 2.868 38 T HA 0.261 4.631 4.350 0.034 0.000 0.306 38 T C -0.948 173.756 174.700 0.006 0.000 1.224 38 T CA -0.792 61.322 62.100 0.024 0.000 1.012 38 T CB 0.959 69.841 68.868 0.023 0.000 1.221 38 T HN -0.175 8.077 8.240 0.020 0.000 0.499 39 S N 2.845 118.531 115.700 -0.023 0.000 2.633 39 S HA 0.014 4.455 4.470 -0.048 0.000 0.257 39 S C 0.380 174.988 174.600 0.014 0.000 1.265 39 S CA -0.367 57.802 58.200 -0.052 0.000 0.980 39 S CB 0.632 63.727 63.200 -0.175 0.000 1.017 39 S HN 0.112 8.404 8.310 -0.030 0.000 0.577 40 A N 2.270 125.116 122.820 0.044 0.000 2.383 40 A HA 0.008 4.391 4.320 0.104 0.000 0.225 40 A C -0.051 177.722 177.584 0.316 0.000 1.946 40 A CA 0.299 52.409 52.037 0.122 0.000 0.739 40 A CB 0.057 19.066 19.000 0.014 0.000 1.405 40 A HN 0.361 8.522 8.150 0.018 0.000 0.548 41 F N -0.910 119.095 119.950 0.090 0.000 2.390 41 F HA 0.075 4.638 4.527 0.059 0.000 0.307 41 F C 0.533 176.405 175.800 0.120 0.000 1.227 41 F CA -0.990 57.087 58.000 0.129 0.000 1.179 41 F CB 0.763 39.900 39.000 0.228 0.000 1.280 41 F HN -0.003 8.508 8.300 0.351 0.000 0.548 42 G N -3.092 105.734 108.800 0.043 0.000 3.013 42 G HA2 0.008 3.924 3.960 -0.072 0.000 0.278 42 G HA3 0.008 3.906 3.960 -0.104 0.000 0.278 42 G C -2.063 172.528 174.900 -0.515 0.000 1.353 42 G CA -0.921 44.080 45.100 -0.164 0.000 1.043 42 G HN -0.155 8.089 8.290 -0.076 0.000 0.523 43 H N -1.505 117.311 119.070 -0.425 0.000 3.173 43 H HA -0.380 4.076 4.556 -0.165 0.000 0.314 43 H C -1.867 173.139 175.328 -0.536 0.000 0.930 43 H CA 0.414 56.254 56.048 -0.347 0.000 0.983 43 H CB -0.213 29.409 29.762 -0.233 0.000 1.568 43 H HN 0.195 8.387 8.280 -0.147 0.000 0.343 44 H N 1.464 120.697 119.070 0.271 0.000 2.990 44 H HA 0.321 4.987 4.556 0.184 0.000 0.343 44 H C -0.982 174.471 175.328 0.208 0.000 1.270 44 H CA -0.992 55.176 56.048 0.200 0.000 1.118 44 H CB 3.491 33.335 29.762 0.138 0.000 1.861 44 H HN -0.390 7.999 8.280 0.182 0.000 0.544 45 V N -0.927 119.192 119.914 0.341 0.000 2.339 45 V HA 0.164 4.431 4.120 0.244 0.000 0.261 45 V C -0.534 175.696 176.094 0.227 0.000 1.058 45 V CA -0.551 61.910 62.300 0.268 0.000 0.897 45 V CB -0.005 31.999 31.823 0.301 0.000 1.052 45 V HN 0.155 8.555 8.190 0.349 0.000 0.480 46 Q N 7.290 127.216 119.800 0.209 0.000 2.337 46 Q HA -0.165 4.309 4.340 0.224 0.000 0.270 46 Q C -1.445 174.621 176.000 0.109 0.000 1.002 46 Q CA 0.219 56.126 55.803 0.174 0.000 0.888 46 Q CB 0.923 29.753 28.738 0.153 0.000 1.222 46 Q HN 0.322 8.712 8.270 0.201 0.000 0.400 47 L N 4.321 125.574 121.223 0.051 0.000 2.313 47 L HA 0.239 4.618 4.340 0.064 0.000 0.273 47 L C -1.702 175.161 176.870 -0.013 0.000 1.028 47 L CA -1.033 53.821 54.840 0.025 0.000 0.871 47 L CB -0.409 41.646 42.059 -0.006 0.000 1.242 47 L HN 0.232 8.476 8.230 0.023 0.000 0.434 48 V N 2.586 122.510 119.914 0.016 0.000 2.914 48 V HA 0.325 4.504 4.120 -0.026 -0.075 0.314 48 V C -2.129 173.980 176.094 0.026 0.000 1.084 48 V CA -3.460 58.841 62.300 0.001 0.000 0.963 48 V CB 3.486 35.309 31.823 -0.001 0.000 1.025 48 V HN -0.255 7.963 8.190 0.046 0.000 0.432 49 N N 3.867 122.577 118.700 0.017 0.000 2.240 49 N HA 0.250 5.019 4.740 0.048 0.000 0.302 49 N C 0.776 176.299 175.510 0.022 0.000 1.106 49 N CA -1.149 51.919 53.050 0.031 0.000 0.778 49 N CB 2.851 41.356 38.487 0.030 0.000 1.431 49 N HN -0.324 8.056 8.380 0.001 0.000 0.479 50 R N 3.073 123.589 120.500 0.027 0.000 2.148 50 R HA -0.247 4.102 4.340 0.016 0.000 0.227 50 R C 0.117 176.425 176.300 0.014 0.000 1.103 50 R CA 3.091 59.202 56.100 0.018 0.000 0.983 50 R CB -0.217 30.094 30.300 0.017 0.000 0.874 50 R HN 0.668 8.960 8.270 0.036 0.000 0.451 51 E N -2.920 117.291 120.200 0.017 0.000 2.354 51 E HA 0.064 4.420 4.350 0.011 0.000 0.203 51 E C 0.744 177.352 176.600 0.013 0.000 0.841 51 E CA 0.807 57.216 56.400 0.014 0.000 1.046 51 E CB 0.281 29.991 29.700 0.016 0.000 1.040 51 E HN -0.131 8.223 8.360 0.023 0.020 0.504 52 G N -1.241 107.569 108.800 0.016 0.000 2.545 52 G HA2 -0.274 3.694 3.960 0.013 0.000 0.222 52 G HA3 -0.274 3.694 3.960 0.013 0.000 0.222 52 G C -0.050 174.850 174.900 0.000 0.000 1.126 52 G CA 1.056 46.163 45.100 0.011 0.000 0.754 52 G HN 0.269 8.572 8.290 0.023 0.000 0.583 53 K N -3.908 116.491 120.400 -0.003 0.000 3.604 53 K HA -0.451 3.863 4.320 -0.010 0.000 0.271 53 K C -1.351 175.232 176.600 -0.029 0.000 1.180 53 K CA 0.751 57.031 56.287 -0.012 0.000 1.017 53 K CB -1.398 31.096 32.500 -0.010 0.000 1.292 53 K HN -0.727 7.517 8.250 0.002 0.007 0.501 54 A N -1.876 120.925 122.820 -0.032 0.000 2.520 54 A HA 0.053 4.609 4.320 -0.072 -0.279 0.235 54 A C -0.042 177.494 177.584 -0.080 0.000 1.065 54 A CA 0.684 52.686 52.037 -0.059 0.000 0.764 54 A CB 0.636 19.607 19.000 -0.048 0.000 1.002 54 A HN -0.272 7.769 8.150 -0.019 0.098 0.502 55 V N -5.193 114.634 119.914 -0.144 0.000 3.823 55 V HA 0.220 4.264 4.120 -0.128 0.000 0.511 55 V C -0.657 175.193 176.094 -0.406 0.000 1.722 55 V CA -0.392 61.799 62.300 -0.183 0.000 2.032 55 V CB -0.176 31.572 31.823 -0.125 0.000 1.128 55 V HN 0.248 8.331 8.190 -0.177 0.000 0.581 56 G N 3.003 111.519 108.800 -0.473 0.000 2.820 56 G HA2 -0.041 3.021 3.960 -1.496 0.000 0.158 56 G HA3 -0.041 3.576 3.960 -0.572 0.000 0.158 56 G C -1.658 172.645 174.900 -0.994 0.000 1.715 56 G CA 0.265 44.794 45.100 -0.951 0.000 1.057 56 G HN -0.402 7.711 8.290 -0.295 0.000 0.525 57 F N -8.581 111.344 119.950 -0.043 0.000 2.919 57 F HA 0.077 4.676 4.527 -0.000 -0.072 0.330 57 F C -1.346 174.383 175.800 -0.118 0.000 1.136 57 F CA -2.821 55.164 58.000 -0.025 0.000 0.901 57 F CB 0.523 39.548 39.000 0.042 0.000 1.321 57 F HN -0.734 7.549 8.300 -0.030 0.000 0.449 58 I N 1.082 121.737 120.570 0.141 0.000 2.227 58 I HA 0.017 4.076 4.170 -0.185 0.000 0.297 58 I C -0.755 175.131 176.117 -0.383 0.000 1.173 58 I CA -1.544 59.688 61.300 -0.113 0.000 1.356 58 I CB -2.163 35.786 38.000 -0.085 0.000 1.485 58 I HN 0.157 8.499 8.210 0.221 0.000 0.604 59 E N 7.152 127.135 120.200 -0.361 0.000 1.893 59 E HA 0.034 3.933 4.350 -0.751 0.000 0.269 59 E C -0.977 175.395 176.600 -0.381 0.000 1.129 59 E CA -1.111 55.016 56.400 -0.456 0.000 0.904 59 E CB -0.765 28.813 29.700 -0.204 0.000 1.077 59 E HN -0.272 7.931 8.360 -0.261 0.000 0.407 60 I N -1.471 118.764 120.570 -0.558 0.000 2.331 60 I HA 0.228 4.291 4.170 -0.179 0.000 0.292 60 I C -0.963 175.030 176.117 -0.207 0.000 0.998 60 I CA -1.035 60.118 61.300 -0.244 0.000 1.267 60 I CB 0.937 38.862 38.000 -0.126 0.000 1.386 60 I HN -0.546 6.950 8.210 -1.190 0.000 0.476 61 K N 5.478 125.737 120.400 -0.236 0.000 2.762 61 K HA 0.211 4.042 4.320 -0.814 0.000 0.180 61 K C -0.847 175.569 176.600 -0.306 0.000 1.067 61 K CA -1.996 54.031 56.287 -0.432 0.000 0.973 61 K CB -0.462 31.834 32.500 -0.340 0.000 1.290 61 K HN 0.129 8.284 8.250 -0.158 0.000 0.604 62 E N -0.526 119.530 120.200 -0.240 0.000 2.892 62 E HA -0.284 4.030 4.350 -0.060 0.000 0.273 62 E C -0.910 175.626 176.600 -0.107 0.000 0.921 62 E CA 1.086 57.426 56.400 -0.100 0.000 0.968 62 E CB -0.166 29.534 29.700 -0.001 0.000 0.941 62 E HN -0.347 7.877 8.360 -0.226 0.000 0.492 63 S N 3.555 119.220 115.700 -0.059 0.000 3.012 63 S HA 0.046 4.479 4.470 -0.062 0.000 0.254 63 S C -1.443 173.144 174.600 -0.022 0.000 1.030 63 S CA -0.998 57.174 58.200 -0.048 0.000 1.053 63 S CB 1.589 64.761 63.200 -0.045 0.000 1.286 63 S HN -0.343 7.944 8.310 -0.040 0.000 0.633 64 D N -1.778 118.612 120.400 -0.017 0.000 2.668 64 D HA 0.332 4.969 4.640 -0.004 0.000 0.234 64 D C -1.938 174.357 176.300 -0.008 0.000 1.349 64 D CA 0.218 54.213 54.000 -0.008 0.000 0.889 64 D CB 1.305 42.103 40.800 -0.004 0.000 1.520 64 D HN -0.258 8.099 8.370 -0.021 0.000 0.521 65 D N 0.543 120.938 120.400 -0.008 0.000 2.573 65 D HA 0.125 4.761 4.640 -0.006 0.000 0.118 65 D C -1.106 175.191 176.300 -0.006 0.000 1.480 65 D CA 0.446 54.441 54.000 -0.007 0.000 1.470 65 D CB 1.365 42.159 40.800 -0.010 0.000 2.083 65 D HN -0.083 8.283 8.370 -0.008 0.000 0.220 66 E N -0.310 119.886 120.200 -0.006 0.000 2.407 66 E HA 0.181 4.529 4.350 -0.004 0.000 0.279 66 E C -0.299 176.299 176.600 -0.004 0.000 1.012 66 E CA -0.019 56.378 56.400 -0.005 0.000 0.800 66 E CB 3.032 32.729 29.700 -0.004 0.000 1.276 66 E HN -0.096 8.259 8.360 -0.008 0.000 0.452 67 G N 1.266 110.064 108.800 -0.004 0.000 2.752 67 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.349 67 G HA3 -0.390 3.569 3.960 -0.003 0.000 0.349 67 G C -1.721 173.178 174.900 -0.002 0.000 1.181 67 G CA 1.638 46.736 45.100 -0.003 0.000 0.949 67 G HN 0.313 8.601 8.290 -0.004 0.000 0.562 68 L N -4.836 116.385 121.223 -0.002 0.000 2.502 68 L HA 0.410 4.748 4.340 -0.004 0.000 0.253 68 L C -2.537 174.327 176.870 -0.009 0.000 1.070 68 L CA -1.081 53.757 54.840 -0.003 0.000 0.871 68 L CB 2.492 44.553 42.059 0.003 0.000 1.487 68 L HN -0.817 7.412 8.230 -0.002 0.000 0.408 69 D N -1.449 118.940 120.400 -0.018 0.000 3.120 69 D HA 0.201 4.832 4.640 -0.015 0.000 0.331 69 D C -0.217 176.063 176.300 -0.033 0.000 1.595 69 D CA -0.162 53.824 54.000 -0.024 0.000 0.771 69 D CB 1.224 42.004 40.800 -0.033 0.000 1.274 69 D HN 0.042 8.399 8.370 -0.020 0.000 0.503 70 I N -3.893 116.661 120.570 -0.027 0.000 3.156 70 I HA 0.313 4.513 4.170 -0.062 -0.067 0.306 70 I C -0.836 175.291 176.117 0.017 0.000 1.048 70 I CA -2.552 58.725 61.300 -0.037 0.000 1.207 70 I CB 0.942 38.909 38.000 -0.054 0.000 1.456 70 I HN -0.357 7.842 8.210 -0.018 0.000 0.616 71 H N 3.737 122.738 119.070 -0.114 0.000 2.355 71 H HA 0.284 4.799 4.556 -0.069 0.000 0.232 71 H C -1.141 174.132 175.328 -0.092 0.000 1.422 71 H CA -1.730 54.264 56.048 -0.089 0.000 1.261 71 H CB 0.412 30.126 29.762 -0.080 0.000 1.595 71 H HN 0.214 8.482 8.280 -0.020 0.000 0.529 72 I N -0.258 120.168 120.570 -0.239 0.000 2.260 72 I HA 0.143 4.101 4.170 -0.353 0.000 0.297 72 I C -1.588 174.351 176.117 -0.297 0.000 1.143 72 I CA -0.378 60.736 61.300 -0.311 0.000 1.271 72 I CB -1.447 36.374 38.000 -0.298 0.000 1.461 72 I HN -0.183 7.950 8.210 -0.129 0.000 0.530 73 S N 5.283 120.758 115.700 -0.375 0.000 2.626 73 S HA 0.269 4.634 4.470 -0.175 0.000 0.275 73 S C -1.040 173.455 174.600 -0.175 0.000 1.175 73 S CA -1.212 56.848 58.200 -0.232 0.000 0.982 73 S CB 2.230 65.348 63.200 -0.138 0.000 1.093 73 S HN -0.590 7.422 8.310 -0.495 0.000 0.472 74 A N 3.763 126.508 122.820 -0.126 0.000 2.259 74 A HA 0.121 4.343 4.320 -0.163 0.000 0.278 74 A C -1.665 175.858 177.584 -0.101 0.000 1.107 74 A CA -0.230 51.730 52.037 -0.128 0.000 0.828 74 A CB 1.258 20.191 19.000 -0.111 0.000 1.111 74 A HN 0.280 8.359 8.150 -0.118 0.000 0.498 75 N N -4.683 113.936 118.700 -0.135 0.000 3.364 75 N HA 0.143 5.042 4.740 -0.055 -0.192 0.294 75 N C -0.930 174.520 175.510 -0.100 0.000 1.562 75 N CA -0.853 52.143 53.050 -0.090 0.000 0.862 75 N CB 2.697 41.145 38.487 -0.065 0.000 1.691 75 N HN -0.189 8.152 8.380 -0.198 -0.079 0.572 76 S N -1.523 114.137 115.700 -0.066 0.000 3.886 76 S HA -0.326 4.121 4.470 -0.039 0.000 0.398 76 S C -1.391 173.183 174.600 -0.043 0.000 0.931 76 S CA 1.455 59.621 58.200 -0.057 0.000 1.217 76 S CB -1.433 61.719 63.200 -0.081 0.000 0.874 76 S HN 0.092 8.523 8.310 -0.045 -0.148 0.521 77 L N -2.654 118.551 121.223 -0.030 0.000 2.606 77 L HA 0.619 5.098 4.340 -0.019 -0.151 0.255 77 L C 0.573 177.436 176.870 -0.011 0.000 1.501 77 L CA -1.207 53.621 54.840 -0.020 0.000 1.593 77 L CB 1.847 43.895 42.059 -0.019 0.000 2.049 77 L HN -0.353 7.861 8.230 -0.026 0.000 0.576 78 R N -3.869 116.627 120.500 -0.006 0.000 2.721 78 R HA 0.126 4.464 4.340 -0.004 0.000 0.030 78 R C -2.252 174.049 176.300 0.001 0.000 0.818 78 R CA 0.534 56.632 56.100 -0.003 0.000 3.192 78 R CB -0.683 29.616 30.300 -0.001 0.000 0.977 78 R HN 0.448 8.716 8.270 -0.004 0.000 0.543 79 P HA 0.107 4.535 4.420 0.013 0.000 0.274 79 P C -0.145 177.163 177.300 0.012 0.000 1.246 79 P CA -0.772 62.336 63.100 0.014 0.000 0.795 79 P CB 0.329 32.043 31.700 0.023 0.000 1.006 80 G N -0.704 108.106 108.800 0.017 0.000 3.392 80 G HA2 -0.043 4.052 3.960 0.009 0.000 0.247 80 G HA3 -0.043 3.926 3.960 0.015 0.000 0.247 80 G C -1.346 173.563 174.900 0.016 0.000 1.161 80 G CA -0.708 44.401 45.100 0.014 0.000 1.739 80 G HN 0.288 8.591 8.290 0.022 0.000 0.619 81 A N -0.604 122.226 122.820 0.016 0.000 2.248 81 A HA 0.419 4.929 4.320 0.021 -0.177 0.316 81 A C -1.423 176.173 177.584 0.020 0.000 1.101 81 A CA -2.064 49.985 52.037 0.021 0.000 0.875 81 A CB 2.280 21.294 19.000 0.023 0.000 1.207 81 A HN -0.364 7.696 8.150 0.014 0.098 0.504 82 S N -1.923 113.797 115.700 0.033 0.000 2.654 82 S HA 0.265 4.894 4.470 0.021 -0.147 0.283 82 S C -0.793 173.830 174.600 0.039 0.000 1.180 82 S CA -0.271 57.952 58.200 0.039 0.000 1.021 82 S CB 1.567 64.811 63.200 0.072 0.000 1.018 82 S HN 0.114 8.448 8.310 0.041 0.000 0.532 83 L N 0.028 121.269 121.223 0.030 0.000 2.625 83 L HA 0.340 4.870 4.340 0.041 -0.165 0.255 83 L C -0.819 176.076 176.870 0.043 0.000 1.493 83 L CA -1.307 53.549 54.840 0.027 0.000 0.796 83 L CB -1.110 40.945 42.059 -0.007 0.000 1.064 83 L HN -0.352 7.889 8.230 0.019 0.000 0.516 84 G N -1.595 107.261 108.800 0.094 0.000 2.408 84 G HA2 -0.257 3.968 3.960 0.181 0.000 0.682 84 G HA3 -0.257 3.787 3.960 0.139 0.000 0.682 84 G C -3.517 171.528 174.900 0.242 0.000 1.303 84 G CA -0.495 44.702 45.100 0.161 0.000 0.966 84 G HN -0.496 7.855 8.290 0.102 0.000 0.560 85 F N -2.506 117.540 119.950 0.159 0.000 2.685 85 F HA 0.360 4.935 4.527 0.081 0.000 0.315 85 F C -1.773 174.251 175.800 0.374 0.000 1.126 85 F CA -1.389 56.713 58.000 0.169 0.000 0.950 85 F CB 3.250 42.313 39.000 0.106 0.000 1.360 85 F HN -0.331 8.244 8.300 0.458 0.000 0.469 86 H N 1.544 120.694 119.070 0.134 0.000 2.801 86 H HA -0.058 4.671 4.556 0.288 0.000 0.377 86 H C 0.100 175.664 175.328 0.393 0.000 1.304 86 H CA 0.130 56.352 56.048 0.290 0.000 1.451 86 H CB 1.589 31.436 29.762 0.142 0.000 1.474 86 H HN 0.270 8.017 8.280 -0.888 0.000 0.620 87 I N -3.948 116.704 120.570 0.135 0.000 2.996 87 I HA -0.347 3.824 4.170 -0.269 -0.162 0.285 87 I C -1.096 174.898 176.117 -0.204 0.000 1.173 87 I CA 1.873 63.070 61.300 -0.172 0.000 1.396 87 I CB -1.391 36.429 38.000 -0.299 0.000 1.470 87 I HN 0.250 8.488 8.210 0.048 0.000 0.586 88 Y N 5.442 125.798 120.300 0.093 0.000 2.813 88 Y HA 0.218 4.822 4.550 0.090 0.000 0.269 88 Y C -2.155 173.760 175.900 0.026 0.000 0.963 88 Y CA -0.502 57.656 58.100 0.097 0.000 1.147 88 Y CB 1.395 39.954 38.460 0.164 0.000 1.174 88 Y HN -0.195 8.185 8.280 0.167 0.000 0.606 89 E N -0.804 119.458 120.200 0.104 0.000 2.388 89 E HA 0.220 4.623 4.350 0.088 0.000 0.281 89 E C -2.416 174.202 176.600 0.029 0.000 1.046 89 E CA -0.567 55.874 56.400 0.069 0.000 0.825 89 E CB 3.590 33.328 29.700 0.063 0.000 1.243 89 E HN -0.276 8.101 8.360 0.029 0.000 0.438 90 K N 4.996 125.419 120.400 0.039 0.000 2.292 90 K HA 0.180 4.506 4.320 0.011 0.000 0.270 90 K C -0.614 176.003 176.600 0.029 0.000 1.062 90 K CA -0.785 55.518 56.287 0.027 0.000 0.916 90 K CB 0.859 33.380 32.500 0.035 0.000 1.166 90 K HN 0.355 8.637 8.250 0.053 0.000 0.458 91 G N 3.437 112.247 108.800 0.015 0.000 2.880 91 G HA2 -0.393 3.576 3.960 0.016 0.000 0.686 91 G HA3 -0.393 3.583 3.960 0.027 0.000 0.686 91 G C -1.419 173.506 174.900 0.041 0.000 1.505 91 G CA -0.352 44.762 45.100 0.024 0.000 1.057 91 G HN -0.165 8.124 8.290 -0.001 0.000 0.599 92 S N 1.639 117.370 115.700 0.053 0.000 2.416 92 S HA -0.009 4.661 4.470 0.082 -0.151 0.302 92 S C 0.822 175.468 174.600 0.077 0.000 1.120 92 S CA -0.654 57.593 58.200 0.078 0.000 1.067 92 S CB 0.233 63.493 63.200 0.100 0.000 1.057 92 S HN -0.169 8.171 8.310 0.049 0.000 0.518 93 c N 5.750 124.397 118.600 0.080 0.000 3.727 93 c HA -0.276 4.338 4.570 0.073 0.000 0.293 93 c C -0.437 173.687 174.090 0.056 0.000 1.339 93 c CA 1.409 57.781 56.329 0.071 0.000 2.150 93 c CB -2.621 39.933 42.510 0.074 0.000 1.383 93 c HN 0.722 9.147 8.230 0.087 -0.142 0.614 94 V N -2.623 117.322 119.914 0.051 0.000 3.590 94 V HA 0.017 4.158 4.120 0.036 0.000 0.389 94 V C -1.880 174.235 176.094 0.035 0.000 1.545 94 V CA 0.787 63.110 62.300 0.039 0.000 1.448 94 V CB 1.223 33.069 31.823 0.037 0.000 1.105 94 V HN 0.160 8.382 8.190 0.054 0.000 0.537 95 R N -0.077 120.449 120.500 0.043 0.000 2.523 95 R HA 0.377 4.741 4.340 0.040 0.000 0.278 95 R C -1.587 174.747 176.300 0.056 0.000 1.150 95 R CA -2.333 53.795 56.100 0.047 0.000 0.987 95 R CB 0.787 31.117 30.300 0.049 0.000 1.232 95 R HN -0.393 7.907 8.270 0.049 0.000 0.424 96 P HA -0.007 4.444 4.420 0.052 0.000 0.200 96 P C -0.581 176.763 177.300 0.074 0.000 1.186 96 P CA 0.411 63.551 63.100 0.066 0.000 0.896 96 P CB 0.624 32.368 31.700 0.074 0.000 0.729 97 D N -3.226 117.242 120.400 0.112 0.000 2.251 97 D HA 0.087 4.770 4.640 0.073 0.000 0.210 97 D C -1.724 174.671 176.300 0.158 0.000 1.304 97 D CA 0.129 54.183 54.000 0.089 0.000 0.912 97 D CB 0.708 41.524 40.800 0.027 0.000 1.553 97 D HN -0.292 8.175 8.370 0.161 0.000 0.526 98 F N 2.444 122.389 119.950 -0.008 0.000 1.721 98 F HA 0.069 4.589 4.527 -0.012 0.000 0.252 98 F C -0.527 175.268 175.800 -0.009 0.000 1.228 98 F CA 0.523 58.518 58.000 -0.009 0.000 1.311 98 F CB 0.931 39.928 39.000 -0.005 0.000 1.923 98 F HN -0.325 8.077 8.300 0.170 0.000 0.231 99 E N 3.141 123.512 120.200 0.285 0.000 1.861 99 E HA 0.144 4.599 4.350 0.174 0.000 0.263 99 E C -0.593 176.058 176.600 0.084 0.000 1.137 99 E CA -0.084 56.412 56.400 0.160 0.000 0.944 99 E CB -0.942 28.825 29.700 0.112 0.000 1.092 99 E HN 0.035 8.560 8.360 0.275 0.000 0.420 100 S N 2.538 118.269 115.700 0.052 0.000 3.367 100 S HA -0.347 4.120 4.470 -0.004 0.000 0.479 100 S C 0.141 174.752 174.600 0.018 0.000 0.735 100 S CA 0.328 58.540 58.200 0.020 0.000 1.365 100 S CB 0.187 63.403 63.200 0.026 0.000 1.037 100 S HN 0.174 8.513 8.310 0.048 0.000 0.752 101 A N 5.294 128.109 122.820 -0.008 0.000 1.869 101 A HA -0.272 4.060 4.320 0.019 0.000 0.218 101 A C 1.033 178.622 177.584 0.008 0.000 1.203 101 A CA 2.541 54.575 52.037 -0.005 0.000 0.638 101 A CB 0.251 19.226 19.000 -0.041 0.000 0.831 101 A HN 0.556 8.687 8.150 -0.031 0.000 0.450 102 G N -3.657 105.134 108.800 -0.015 0.000 3.298 102 G HA2 -0.251 3.743 3.960 0.057 0.000 0.260 102 G HA3 -0.251 3.753 3.960 0.074 0.000 0.260 102 G C -0.217 174.708 174.900 0.041 0.000 1.681 102 G CA -0.399 44.726 45.100 0.041 0.000 1.094 102 G HN -0.347 7.906 8.290 -0.063 0.000 0.575 103 G N 2.926 111.773 108.800 0.079 0.000 2.549 103 G HA2 -0.329 3.871 3.960 0.028 0.000 0.338 103 G HA3 -0.329 3.614 3.960 -0.029 0.000 0.338 103 G C -2.201 172.690 174.900 -0.014 0.000 1.342 103 G CA -0.264 44.848 45.100 0.020 0.000 0.935 103 G HN 0.025 8.370 8.290 0.091 0.000 0.534 104 P HA 0.012 4.176 4.420 -0.426 0.000 0.318 104 P C -1.414 175.895 177.300 0.015 0.000 1.309 104 P CA -0.507 62.439 63.100 -0.258 0.000 0.736 104 P CB 0.626 32.095 31.700 -0.386 0.000 1.440 105 F N -2.372 117.452 119.950 -0.211 0.000 2.679 105 F HA 0.189 4.669 4.527 -0.078 0.000 0.341 105 F C -0.367 175.384 175.800 -0.082 0.000 1.095 105 F CA -0.751 57.184 58.000 -0.108 0.000 1.004 105 F CB 2.548 41.497 39.000 -0.085 0.000 1.388 105 F HN -0.170 8.180 8.300 0.082 0.000 0.505 106 N N -0.355 118.415 118.700 0.117 0.000 5.488 106 N HA -0.152 4.625 4.740 0.063 0.000 0.373 106 N C -2.376 173.141 175.510 0.012 0.000 1.258 106 N CA 0.181 53.268 53.050 0.063 0.000 2.561 106 N CB -0.070 38.462 38.487 0.075 0.000 0.565 106 N HN 0.112 8.573 8.380 0.134 0.000 0.714 107 P HA 0.141 4.554 4.420 -0.012 0.000 0.289 107 P C 0.041 177.353 177.300 0.021 0.000 1.299 107 P CA -0.675 62.429 63.100 0.006 0.000 0.766 107 P CB 0.419 32.126 31.700 0.011 0.000 1.226 108 L N -0.732 120.501 121.223 0.018 0.000 1.957 108 L HA -0.380 3.977 4.340 0.027 0.000 0.228 108 L C 0.327 177.235 176.870 0.063 0.000 1.086 108 L CA 2.318 57.177 54.840 0.031 0.000 0.796 108 L CB -0.219 41.852 42.059 0.021 0.000 0.900 108 L HN -0.066 8.169 8.230 0.008 0.000 0.439 109 N N -1.574 117.166 118.700 0.066 0.000 2.527 109 N HA -0.188 4.602 4.740 0.083 0.000 0.293 109 N C -0.959 174.648 175.510 0.161 0.000 1.283 109 N CA 0.557 53.671 53.050 0.107 0.000 0.702 109 N CB -0.089 38.464 38.487 0.111 0.000 0.937 109 N HN -0.091 8.318 8.380 0.048 0.000 0.536 110 K N 1.369 121.827 120.400 0.097 0.000 2.533 110 K HA 0.334 4.704 4.320 0.083 0.000 0.207 110 K C -1.325 175.288 176.600 0.022 0.000 1.052 110 K CA -0.300 56.023 56.287 0.060 0.000 1.030 110 K CB -0.700 31.817 32.500 0.027 0.000 1.522 110 K HN 0.321 8.611 8.250 0.067 0.000 0.543 111 E N 0.525 120.730 120.200 0.008 0.000 3.100 111 E HA -0.025 4.320 4.350 -0.008 0.000 0.191 111 E C -1.507 175.036 176.600 -0.094 0.000 1.097 111 E CA -0.441 55.946 56.400 -0.022 0.000 1.339 111 E CB 1.482 31.196 29.700 0.023 0.000 1.330 111 E HN 0.066 8.453 8.360 0.046 0.000 0.511 112 H N 0.097 118.843 119.070 -0.541 0.000 3.275 112 H HA -0.307 3.647 4.556 -1.003 0.000 0.306 112 H C -1.317 173.918 175.328 -0.155 0.000 0.881 112 H CA 0.343 55.980 56.048 -0.684 0.000 0.946 112 H CB -0.757 28.606 29.762 -0.665 0.000 1.536 112 H HN -0.064 7.963 8.280 -0.422 0.000 0.332 113 G N 3.196 111.848 108.800 -0.248 0.000 2.730 113 G HA2 0.186 4.148 3.960 0.004 0.000 0.291 113 G HA3 0.186 4.129 3.960 -0.028 0.000 0.291 113 G C -0.758 174.101 174.900 -0.069 0.000 1.456 113 G CA -0.824 44.226 45.100 -0.082 0.000 0.996 113 G HN 0.099 8.254 8.290 -0.225 0.000 0.528 114 F N 3.696 123.521 119.950 -0.208 0.000 2.225 114 F HA -0.335 4.085 4.527 -0.179 0.000 0.302 114 F C 0.016 175.770 175.800 -0.076 0.000 1.068 114 F CA 2.142 60.061 58.000 -0.136 0.000 1.327 114 F CB 0.325 39.287 39.000 -0.063 0.000 1.043 114 F HN 0.405 8.895 8.300 0.316 0.000 0.506 115 N N -1.971 116.793 118.700 0.107 0.000 3.354 115 N HA 0.016 4.768 4.740 0.021 0.000 0.196 115 N C -1.624 173.909 175.510 0.039 0.000 1.486 115 N CA 0.119 53.202 53.050 0.055 0.000 0.768 115 N CB 0.360 38.893 38.487 0.076 0.000 1.625 115 N HN -0.453 7.969 8.380 0.114 0.026 0.636 116 N N 1.300 120.011 118.700 0.018 0.000 2.545 116 N HA 0.538 5.290 4.740 0.021 0.000 0.289 116 N C -1.327 174.190 175.510 0.011 0.000 1.279 116 N CA -2.636 50.424 53.050 0.015 0.000 0.824 116 N CB 1.361 39.855 38.487 0.011 0.000 1.395 116 N HN -0.092 8.290 8.380 0.004 0.000 0.526 117 P HA 0.182 4.611 4.420 0.015 0.000 0.224 117 P C -0.099 177.209 177.300 0.013 0.000 1.157 117 P CA 1.427 64.535 63.100 0.014 0.000 0.799 117 P CB 0.535 32.243 31.700 0.013 0.000 0.809 118 M N -2.654 116.952 119.600 0.010 0.000 2.216 118 M HA -0.035 4.454 4.480 0.015 0.000 0.264 118 M C 0.886 177.183 176.300 -0.005 0.000 1.080 118 M CA 0.178 55.483 55.300 0.009 0.000 1.153 118 M CB 0.246 32.852 32.600 0.010 0.000 1.356 118 M HN -0.309 7.966 8.290 0.009 0.021 0.432 119 G N -2.141 106.645 108.800 -0.023 0.000 2.746 119 G HA2 -0.175 3.746 3.960 -0.065 0.000 0.685 119 G HA3 -0.175 3.741 3.960 -0.073 0.000 0.685 119 G C -2.118 172.688 174.900 -0.158 0.000 1.350 119 G CA -0.410 44.642 45.100 -0.081 0.000 0.837 119 G HN -0.299 7.983 8.290 -0.013 0.000 0.564 120 H N 0.565 119.323 119.070 -0.520 0.000 3.024 120 H HA 0.388 4.677 4.556 -0.652 -0.124 0.324 120 H C -1.922 172.938 175.328 -0.780 0.000 1.347 120 H CA -0.301 55.385 56.048 -0.604 0.000 1.182 120 H CB 1.884 31.508 29.762 -0.230 0.000 1.889 120 H HN -0.023 8.031 8.280 -0.376 0.000 0.528 121 H N 2.760 121.301 119.070 -0.882 0.000 2.192 121 H HA 0.032 4.405 4.556 -0.306 0.000 0.176 121 H C -0.537 174.419 175.328 -0.619 0.000 0.901 121 H CA 0.122 55.852 56.048 -0.531 0.000 0.923 121 H CB 1.588 31.208 29.762 -0.237 0.000 1.057 121 H HN 0.504 7.876 8.280 -1.514 0.000 0.394 122 A N -0.491 121.994 122.820 -0.559 0.000 1.619 122 A HA -0.352 3.918 4.320 -0.084 0.000 0.328 122 A C -0.859 176.708 177.584 -0.028 0.000 1.894 122 A CA 1.792 53.725 52.037 -0.173 0.000 1.077 122 A CB -1.371 17.667 19.000 0.063 0.000 1.467 122 A HN 0.269 8.101 8.150 -0.530 0.000 0.713 123 G N -0.385 108.423 108.800 0.013 0.000 4.571 123 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.226 123 G HA3 -0.036 3.905 3.960 -0.033 0.000 0.226 123 G C -1.201 173.768 174.900 0.115 0.000 1.529 123 G CA -0.448 44.661 45.100 0.015 0.000 1.161 123 G HN -0.036 8.268 8.290 0.046 0.013 0.572 124 D N -0.921 119.557 120.400 0.130 0.000 10.820 124 D HA -0.309 4.399 4.640 0.112 0.000 0.345 124 D C -1.778 174.675 176.300 0.255 0.000 3.128 124 D CA 1.689 55.783 54.000 0.156 0.000 2.682 124 D CB 0.831 41.712 40.800 0.135 0.000 1.197 124 D HN -0.687 7.739 8.370 0.093 0.000 0.939 125 L N -0.813 120.482 121.223 0.119 0.000 2.342 125 L HA 0.483 4.997 4.340 0.290 0.000 0.271 125 L C -2.441 174.310 176.870 -0.199 0.000 1.008 125 L CA -3.321 51.567 54.840 0.080 0.000 0.818 125 L CB 2.691 44.817 42.059 0.112 0.000 1.296 125 L HN -0.032 8.237 8.230 0.065 0.000 0.427 126 P HA 0.145 4.177 4.420 -0.646 0.000 0.275 126 P C -0.817 176.336 177.300 -0.245 0.000 1.228 126 P CA -1.076 61.726 63.100 -0.498 0.000 0.786 126 P CB 1.142 32.513 31.700 -0.549 0.000 0.927 127 N N 2.770 121.326 118.700 -0.240 0.000 3.254 127 N HA 0.047 4.733 4.740 -0.090 0.000 0.308 127 N C -1.254 174.196 175.510 -0.100 0.000 1.281 127 N CA 0.614 53.588 53.050 -0.126 0.000 1.212 127 N CB -1.361 37.069 38.487 -0.096 0.000 1.478 127 N HN 0.309 8.491 8.380 -0.330 0.000 0.548 128 L N -4.101 117.069 121.223 -0.088 0.000 2.460 128 L HA 0.387 4.697 4.340 -0.050 0.000 0.275 128 L C -1.986 174.862 176.870 -0.038 0.000 1.448 128 L CA 0.264 55.066 54.840 -0.063 0.000 0.679 128 L CB 1.273 43.282 42.059 -0.083 0.000 0.945 128 L HN -0.358 7.760 8.230 -0.088 0.059 0.517 129 E N -0.862 119.324 120.200 -0.023 0.000 3.012 129 E HA 0.289 4.779 4.350 -0.002 -0.141 0.228 129 E C -0.546 176.053 176.600 -0.003 0.000 1.184 129 E CA -2.043 54.354 56.400 -0.005 0.000 1.407 129 E CB -1.119 28.584 29.700 0.004 0.000 1.438 129 E HN 0.007 8.353 8.360 -0.023 0.000 0.435 130 V N 0.241 120.150 119.914 -0.008 0.000 3.864 130 V HA -0.446 3.668 4.120 -0.010 0.000 0.549 130 V C 1.225 177.318 176.094 -0.003 0.000 0.690 130 V CA 1.429 63.725 62.300 -0.006 0.000 2.117 130 V CB -0.277 31.545 31.823 -0.002 0.000 2.501 130 V HN -0.387 7.748 8.190 -0.014 0.047 0.523 131 G N -1.030 107.769 108.800 -0.002 0.000 2.211 131 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.201 131 G HA3 -0.352 3.609 3.960 0.002 0.000 0.201 131 G C -0.948 173.952 174.900 0.000 0.000 0.997 131 G CA 0.233 45.334 45.100 0.000 0.000 0.652 131 G HN 0.496 8.784 8.290 -0.003 0.000 0.500 132 A N -0.917 121.903 122.820 -0.001 0.000 2.519 132 A HA 0.167 4.488 4.320 0.003 0.000 0.236 132 A C -1.288 176.298 177.584 0.004 0.000 0.875 132 A CA -0.409 51.629 52.037 0.002 0.000 1.172 132 A CB 0.806 19.808 19.000 0.003 0.000 1.211 132 A HN -0.347 7.749 8.150 -0.003 0.052 0.454 133 D N -3.554 116.846 120.400 -0.001 0.000 3.017 133 D HA -0.236 4.399 4.640 -0.007 0.000 0.220 133 D C 0.161 176.458 176.300 -0.006 0.000 1.141 133 D CA 1.341 55.340 54.000 -0.002 0.000 0.848 133 D CB -0.318 40.486 40.800 0.007 0.000 1.102 133 D HN 0.336 8.705 8.370 -0.003 0.000 0.427 134 G N -4.790 104.003 108.800 -0.011 0.000 2.258 134 G HA2 -0.412 3.533 3.960 -0.024 0.000 0.274 134 G HA3 -0.412 3.600 3.960 -0.034 -0.073 0.274 134 G C -0.194 174.698 174.900 -0.013 0.000 1.021 134 G CA 0.629 45.716 45.100 -0.022 0.000 0.798 134 G HN 0.281 8.547 8.290 -0.010 0.018 0.507 135 K N 0.139 120.545 120.400 0.009 0.000 2.737 135 K HA -0.087 4.272 4.320 0.064 0.000 0.251 135 K C -1.413 175.203 176.600 0.027 0.000 1.280 135 K CA -0.318 55.993 56.287 0.040 0.000 1.219 135 K CB -1.560 30.970 32.500 0.050 0.000 1.587 135 K HN -0.519 7.607 8.250 0.008 0.129 0.279 136 V N 4.188 124.102 119.914 -0.001 0.000 2.277 136 V HA -0.033 4.087 4.120 0.000 0.000 0.269 136 V C -2.340 173.744 176.094 -0.017 0.000 1.036 136 V CA -0.836 61.456 62.300 -0.014 0.000 0.821 136 V CB 1.206 33.006 31.823 -0.039 0.000 1.052 136 V HN -0.293 7.825 8.190 -0.022 0.058 0.462 137 D N 4.665 125.079 120.400 0.024 0.000 2.381 137 D HA 0.148 4.939 4.640 -0.006 -0.154 0.235 137 D C -0.411 175.901 176.300 0.020 0.000 1.068 137 D CA -1.970 52.052 54.000 0.038 0.000 0.832 137 D CB 0.933 41.815 40.800 0.137 0.000 1.101 137 D HN -0.183 8.208 8.370 0.035 0.000 0.515 138 V N -1.443 118.474 119.914 0.005 0.000 2.368 138 V HA 0.326 4.456 4.120 0.016 0.000 0.266 138 V C -1.112 174.989 176.094 0.012 0.000 1.045 138 V CA -0.615 61.693 62.300 0.014 0.000 0.899 138 V CB 0.512 32.353 31.823 0.030 0.000 1.006 138 V HN 0.223 8.404 8.190 -0.014 0.000 0.470 139 I N -0.056 120.520 120.570 0.011 0.000 2.841 139 I HA 0.282 4.454 4.170 0.003 0.000 0.324 139 I C -2.014 174.104 176.117 0.002 0.000 1.483 139 I CA -0.510 60.793 61.300 0.005 0.000 0.835 139 I CB -0.275 37.726 38.000 0.002 0.000 1.771 139 I HN -0.151 8.065 8.210 0.011 0.000 0.590 140 M N 1.345 120.948 119.600 0.005 0.000 2.122 140 M HA 0.171 4.651 4.480 0.001 0.000 0.269 140 M C -0.838 175.465 176.300 0.004 0.000 0.954 140 M CA -0.637 54.665 55.300 0.003 0.000 0.998 140 M CB 0.849 33.452 32.600 0.004 0.000 1.755 140 M HN -0.671 7.624 8.290 0.009 0.000 0.459 141 N N 1.295 119.996 118.700 0.002 0.000 3.886 141 N HA -0.329 4.410 4.740 -0.001 0.000 0.294 141 N C -1.783 173.728 175.510 0.001 0.000 2.109 141 N CA 0.843 53.893 53.050 0.001 0.000 2.630 141 N CB 0.503 38.991 38.487 0.002 0.000 0.502 141 N HN 0.291 8.671 8.380 -0.000 0.000 0.624 142 A N 4.658 127.476 122.820 -0.003 0.000 2.515 142 A HA 0.310 4.626 4.320 -0.006 0.000 0.296 142 A C -2.336 175.241 177.584 -0.011 0.000 1.094 142 A CA -1.957 50.076 52.037 -0.006 0.000 0.718 142 A CB 2.126 21.123 19.000 -0.004 0.000 1.307 142 A HN 0.045 8.192 8.150 -0.003 0.000 0.408 143 P HA -0.045 4.365 4.420 -0.017 0.000 0.213 143 P C -0.579 176.710 177.300 -0.018 0.000 1.169 143 P CA 0.791 63.878 63.100 -0.021 0.000 0.885 143 P CB 0.536 32.217 31.700 -0.032 0.000 0.779 144 D N -3.256 117.132 120.400 -0.020 0.000 3.361 144 D HA 0.077 4.710 4.640 -0.011 0.000 0.246 144 D C -0.746 175.546 176.300 -0.013 0.000 1.395 144 D CA 0.368 54.358 54.000 -0.016 0.000 0.839 144 D CB 0.975 41.764 40.800 -0.018 0.000 1.469 144 D HN -0.153 8.202 8.370 -0.025 0.000 0.636 145 T N -0.445 114.105 114.554 -0.007 0.000 3.379 145 T HA 0.120 4.470 4.350 0.001 0.000 0.274 145 T C 0.266 174.970 174.700 0.007 0.000 1.555 145 T CA -0.604 61.497 62.100 0.001 0.000 1.297 145 T CB -0.740 68.132 68.868 0.005 0.000 1.132 145 T HN -0.205 8.031 8.240 -0.006 0.000 0.722 146 S N 5.487 121.191 115.700 0.006 0.000 3.988 146 S HA -0.073 4.402 4.470 0.009 0.000 0.180 146 S C -0.181 174.431 174.600 0.020 0.000 1.242 146 S CA 0.272 58.478 58.200 0.010 0.000 0.947 146 S CB -1.516 61.688 63.200 0.007 0.000 1.519 146 S HN 0.035 8.293 8.310 0.001 0.052 0.439 147 L N -3.171 118.067 121.223 0.024 0.000 2.653 147 L HA 0.265 4.660 4.340 0.045 -0.028 0.232 147 L C -1.137 175.759 176.870 0.044 0.000 1.169 147 L CA 0.181 55.045 54.840 0.040 0.000 0.951 147 L CB -0.947 41.139 42.059 0.044 0.000 1.181 147 L HN 0.051 8.233 8.230 0.019 0.060 0.460 148 K N -7.862 112.558 120.400 0.034 0.000 2.483 148 K HA 0.118 4.568 4.320 0.053 -0.098 0.206 148 K C -0.129 176.493 176.600 0.037 0.000 1.086 148 K CA -1.674 54.635 56.287 0.036 0.000 1.052 148 K CB -1.224 31.286 32.500 0.017 0.000 0.904 148 K HN -0.759 7.405 8.250 0.026 0.101 0.557 149 K N 1.092 121.512 120.400 0.033 0.000 2.147 149 K HA -0.206 4.127 4.320 0.022 0.000 0.205 149 K C 0.425 177.045 176.600 0.033 0.000 1.049 149 K CA 1.818 58.121 56.287 0.027 0.000 0.936 149 K CB 0.258 32.770 32.500 0.020 0.000 0.722 149 K HN -0.562 7.707 8.250 0.032 0.000 0.446 150 G N -2.286 106.542 108.800 0.046 0.000 2.414 150 G HA2 -0.072 3.930 3.960 0.069 0.000 0.191 150 G HA3 -0.072 3.911 3.960 0.038 0.000 0.191 150 G C -1.118 173.809 174.900 0.043 0.000 1.082 150 G CA -0.342 44.788 45.100 0.050 0.000 0.785 150 G HN 0.050 8.358 8.290 0.054 0.014 0.484 151 S N 0.220 115.953 115.700 0.055 0.000 2.514 151 S HA 0.071 4.559 4.470 0.030 0.000 0.193 151 S C -0.022 174.613 174.600 0.059 0.000 0.790 151 S CA 0.363 58.587 58.200 0.040 0.000 0.958 151 S CB 0.301 63.513 63.200 0.020 0.000 1.696 151 S HN 0.001 8.353 8.310 0.072 0.000 0.514 152 K N -1.762 118.703 120.400 0.109 0.000 10.248 152 K HA -0.446 4.013 4.320 0.232 0.000 0.479 152 K C -1.074 175.592 176.600 0.110 0.000 0.461 152 K CA 2.433 58.811 56.287 0.151 0.000 1.712 152 K CB -1.287 31.291 32.500 0.129 0.000 0.800 152 K HN 0.087 8.421 8.250 0.138 0.000 1.182 153 L N -4.380 116.892 121.223 0.081 0.000 2.454 153 L HA 0.267 4.643 4.340 0.060 0.000 0.258 153 L C -1.802 175.089 176.870 0.036 0.000 1.025 153 L CA -0.893 53.985 54.840 0.063 0.000 0.901 153 L CB 0.041 42.150 42.059 0.083 0.000 1.210 153 L HN -0.129 8.139 8.230 0.067 0.002 0.457 154 N N 0.957 119.674 118.700 0.028 0.000 2.410 154 N HA -0.058 4.689 4.740 0.011 0.000 0.231 154 N C 0.137 175.650 175.510 0.005 0.000 1.172 154 N CA 0.229 53.288 53.050 0.014 0.000 0.849 154 N CB 0.624 39.120 38.487 0.014 0.000 1.116 154 N HN -0.509 7.891 8.380 0.033 0.000 0.485 155 I N -5.155 115.417 120.570 0.005 0.000 3.555 155 I HA 0.201 4.365 4.170 -0.011 0.000 0.343 155 I C -1.561 174.543 176.117 -0.022 0.000 1.426 155 I CA -1.656 59.639 61.300 -0.009 0.000 1.157 155 I CB -1.046 36.951 38.000 -0.006 0.000 1.526 155 I HN -0.295 7.803 8.210 0.014 0.120 0.461 156 L N 1.881 123.093 121.223 -0.019 0.000 2.385 156 L HA 0.106 4.424 4.340 -0.036 0.000 0.285 156 L C -0.680 176.171 176.870 -0.030 0.000 1.125 156 L CA -0.585 54.239 54.840 -0.027 0.000 0.890 156 L CB -2.562 39.486 42.059 -0.019 0.000 1.251 156 L HN -0.720 7.432 8.230 -0.012 0.071 0.445 157 D N 5.004 125.378 120.400 -0.043 0.000 2.389 157 D HA 0.134 4.755 4.640 -0.032 0.000 0.256 157 D C 0.173 176.442 176.300 -0.051 0.000 1.239 157 D CA -0.058 53.916 54.000 -0.043 0.000 0.925 157 D CB 1.447 42.219 40.800 -0.047 0.000 1.145 157 D HN -0.278 8.119 8.370 -0.055 -0.060 0.542 158 E N 3.504 123.681 120.200 -0.037 0.000 4.540 158 E HA -0.385 3.953 4.350 -0.021 0.000 0.175 158 E C -1.460 175.115 176.600 -0.041 0.000 1.236 158 E CA 2.585 58.965 56.400 -0.034 0.000 2.396 158 E CB -0.624 29.054 29.700 -0.037 0.000 1.797 158 E HN 0.729 9.072 8.360 -0.028 0.000 0.437 159 D N -2.078 118.281 120.400 -0.068 0.000 3.220 159 D HA 0.160 4.764 4.640 -0.059 0.000 0.309 159 D C -0.060 176.169 176.300 -0.119 0.000 1.276 159 D CA -1.314 52.636 54.000 -0.083 0.000 0.736 159 D CB 1.020 41.764 40.800 -0.092 0.000 1.304 159 D HN -0.085 8.155 8.370 -0.082 0.081 0.582 160 G N 1.154 109.901 108.800 -0.090 0.000 3.809 160 G HA2 -0.430 3.762 3.960 -0.069 0.000 0.276 160 G HA3 -0.430 3.489 3.960 -0.068 0.000 0.276 160 G C -0.233 174.576 174.900 -0.153 0.000 0.867 160 G CA 1.431 46.477 45.100 -0.090 0.000 0.724 160 G HN 0.500 8.751 8.290 -0.065 0.000 1.380 161 S N 4.320 119.899 115.700 -0.200 0.000 2.667 161 S HA 0.106 4.319 4.470 -0.429 0.000 0.304 161 S C -2.217 171.867 174.600 -0.860 0.000 1.135 161 S CA -0.923 57.005 58.200 -0.454 0.000 1.125 161 S CB 0.753 63.875 63.200 -0.131 0.000 0.996 161 S HN -0.422 7.804 8.310 -0.140 0.000 0.474 162 A N 3.518 125.814 122.820 -0.874 0.000 2.305 162 A HA 0.229 4.275 4.320 -0.457 0.000 0.322 162 A C -1.968 175.130 177.584 -0.809 0.000 1.187 162 A CA -0.555 51.110 52.037 -0.620 0.000 0.825 162 A CB 2.128 21.001 19.000 -0.212 0.000 1.164 162 A HN 0.310 8.066 8.150 -0.657 0.000 0.498 163 F N 0.932 120.966 119.950 0.139 0.000 3.094 163 F HA 0.134 5.063 4.527 0.206 -0.279 0.385 163 F C -1.342 174.532 175.800 0.124 0.000 1.231 163 F CA -1.350 56.741 58.000 0.151 0.000 1.207 163 F CB 1.261 40.331 39.000 0.116 0.000 1.703 163 F HN 0.063 8.440 8.300 -0.014 -0.086 0.610 164 I N 1.315 122.029 120.570 0.239 0.000 2.352 164 I HA -0.023 4.229 4.170 0.137 0.000 0.290 164 I C -0.394 175.765 176.117 0.070 0.000 1.036 164 I CA -1.759 59.599 61.300 0.097 0.000 1.336 164 I CB 0.939 38.897 38.000 -0.070 0.000 1.407 164 I HN -0.096 8.270 8.210 0.260 0.000 0.497 165 I N 10.904 131.536 120.570 0.103 0.000 2.318 165 I HA 0.096 4.408 4.170 0.100 -0.082 0.285 165 I C -2.158 174.051 176.117 0.154 0.000 1.127 165 I CA -0.882 60.483 61.300 0.109 0.000 1.243 165 I CB -1.943 36.124 38.000 0.111 0.000 1.498 165 I HN 0.039 8.334 8.210 0.142 0.000 0.535 166 H N 1.776 120.895 119.070 0.083 0.000 2.868 166 H HA 0.135 4.718 4.556 0.044 0.000 0.278 166 H C -1.294 174.054 175.328 0.035 0.000 1.454 166 H CA -0.937 55.140 56.048 0.049 0.000 1.145 166 H CB 1.538 31.321 29.762 0.036 0.000 1.808 166 H HN -0.598 7.636 8.280 -0.078 0.000 0.500 167 E N -4.113 116.360 120.200 0.455 0.000 4.028 167 E HA -0.480 4.022 4.350 0.254 0.000 0.343 167 E C -1.561 175.104 176.600 0.108 0.000 0.700 167 E CA 1.595 58.155 56.400 0.266 0.000 1.288 167 E CB -0.318 29.465 29.700 0.139 0.000 1.677 167 E HN 0.613 9.292 8.360 0.417 -0.069 0.424 168 Q N -4.542 115.318 119.800 0.101 0.000 2.421 168 Q HA 0.305 4.681 4.340 0.061 0.000 0.280 168 Q C -1.953 174.084 176.000 0.061 0.000 1.085 168 Q CA -1.506 54.342 55.803 0.074 0.000 0.807 168 Q CB 3.165 31.958 28.738 0.091 0.000 1.405 168 Q HN -0.510 7.740 8.270 0.122 0.094 0.419 169 A N -0.436 122.407 122.820 0.038 0.000 3.495 169 A HA -0.080 4.260 4.320 0.033 0.000 0.132 169 A C -1.705 175.888 177.584 0.015 0.000 1.316 169 A CA 0.938 52.992 52.037 0.029 0.000 1.328 169 A CB 0.602 19.620 19.000 0.029 0.000 1.062 169 A HN 0.110 8.277 8.150 0.028 0.000 0.486 170 D N -1.548 118.852 120.400 0.000 0.000 2.870 170 D HA -0.296 4.321 4.640 -0.037 0.000 0.228 170 D C -2.063 174.247 176.300 0.018 0.000 1.147 170 D CA 0.616 54.608 54.000 -0.012 0.000 0.757 170 D CB -1.087 39.702 40.800 -0.019 0.000 1.091 170 D HN 0.086 8.455 8.370 -0.003 0.000 0.429 171 D N -3.932 116.478 120.400 0.017 0.000 2.348 171 D HA -0.266 4.413 4.640 0.064 0.000 0.259 171 D C -0.332 176.002 176.300 0.058 0.000 1.296 171 D CA -0.220 53.807 54.000 0.045 0.000 0.931 171 D CB -1.406 39.411 40.800 0.029 0.000 1.067 171 D HN -0.317 8.047 8.370 0.006 0.009 0.503 172 Y N 5.268 125.560 120.300 -0.014 0.000 2.525 172 Y HA -0.249 4.292 4.550 -0.015 0.000 0.337 172 Y C -1.536 174.358 175.900 -0.011 0.000 1.248 172 Y CA 1.170 59.261 58.100 -0.014 0.000 1.882 172 Y CB -1.074 37.376 38.460 -0.017 0.000 1.811 172 Y HN 0.220 8.643 8.280 0.239 0.000 0.434 173 L N 3.770 125.050 121.223 0.094 0.000 2.769 173 L HA 0.196 4.614 4.340 0.131 0.000 0.175 173 L C -0.280 176.607 176.870 0.028 0.000 1.099 173 L CA 0.111 55.000 54.840 0.081 0.000 0.876 173 L CB 1.491 43.580 42.059 0.050 0.000 1.498 173 L HN 0.258 8.464 8.230 -0.006 0.021 0.499 174 T N 1.924 116.467 114.554 -0.019 0.000 1.972 174 T HA -0.465 3.864 4.350 -0.035 0.000 0.577 174 T C -0.861 173.833 174.700 -0.009 0.000 0.896 174 T CA 0.672 62.751 62.100 -0.035 0.000 3.068 174 T CB -0.420 68.400 68.868 -0.081 0.000 1.801 174 T HN 0.128 8.353 8.240 -0.025 0.000 0.401 175 N N 3.295 121.992 118.700 -0.005 0.000 2.478 175 N HA 0.008 4.747 4.740 -0.002 0.000 0.291 175 N C -1.528 173.983 175.510 0.002 0.000 1.278 175 N CA 0.939 53.990 53.050 0.001 0.000 2.393 175 N CB -1.152 37.342 38.487 0.011 0.000 1.989 175 N HN 0.082 8.458 8.380 -0.008 0.000 1.177 176 P HA 0.106 4.528 4.420 0.004 0.000 0.206 176 P C -0.352 176.949 177.300 0.001 0.000 1.212 176 P CA 1.147 64.250 63.100 0.004 0.000 0.919 176 P CB 0.405 32.109 31.700 0.008 0.000 0.755 177 S N -3.528 112.173 115.700 0.001 0.000 2.600 177 S HA -0.007 4.460 4.470 -0.005 0.000 0.167 177 S C 0.131 174.730 174.600 -0.001 0.000 0.832 177 S CA -0.111 58.088 58.200 -0.002 0.000 0.927 177 S CB -0.008 63.191 63.200 -0.001 0.000 1.678 177 S HN -0.235 8.076 8.310 0.003 0.000 0.554 178 G N 0.980 109.778 108.800 -0.003 0.000 2.622 178 G HA2 -0.118 4.103 3.960 0.004 0.000 0.156 178 G HA3 -0.118 3.970 3.960 -0.006 -0.131 0.156 178 G C -0.987 173.910 174.900 -0.004 0.000 1.775 178 G CA 0.620 45.718 45.100 -0.002 0.000 0.928 178 G HN 0.062 8.348 8.290 -0.006 0.000 0.384 179 N N -1.451 117.243 118.700 -0.010 0.000 2.594 179 N HA -0.091 4.640 4.740 -0.014 0.000 0.347 179 N C -1.170 174.333 175.510 -0.012 0.000 0.823 179 N CA 0.196 53.240 53.050 -0.009 0.000 1.953 179 N CB 0.076 38.564 38.487 0.002 0.000 1.505 179 N HN -0.139 8.326 8.380 -0.017 -0.096 1.765 180 S N -1.503 114.197 115.700 -0.000 0.000 3.305 180 S HA -0.104 4.369 4.470 0.005 0.000 0.279 180 S C -1.245 173.363 174.600 0.014 0.000 1.292 180 S CA 1.297 59.496 58.200 -0.002 0.000 0.914 180 S CB -0.807 62.376 63.200 -0.029 0.000 1.125 180 S HN 0.201 8.517 8.310 0.011 0.000 0.668 181 G N -3.077 105.739 108.800 0.028 0.000 2.141 181 G HA2 -0.088 3.825 3.960 0.091 0.000 0.177 181 G HA3 -0.088 3.892 3.960 0.034 0.000 0.177 181 G C -2.573 172.333 174.900 0.010 0.000 1.510 181 G CA -0.093 45.034 45.100 0.045 0.000 1.082 181 G HN -0.455 7.825 8.290 0.025 0.026 0.622 182 A N 2.607 125.425 122.820 -0.003 0.000 2.541 182 A HA 0.122 4.349 4.320 -0.155 0.000 0.312 182 A C -1.997 175.452 177.584 -0.226 0.000 1.025 182 A CA -0.284 51.686 52.037 -0.112 0.000 0.887 182 A CB 2.084 21.048 19.000 -0.060 0.000 1.189 182 A HN 0.074 8.348 8.150 0.073 -0.081 0.377 183 R N 1.652 121.842 120.500 -0.517 0.000 2.449 183 R HA -0.057 3.786 4.340 -0.828 0.000 0.296 183 R C -1.203 175.005 176.300 -0.154 0.000 1.047 183 R CA 0.680 56.422 56.100 -0.596 0.000 1.018 183 R CB 0.248 30.200 30.300 -0.580 0.000 0.962 183 R HN 0.301 8.282 8.270 -0.482 0.000 0.428 184 I N -1.794 118.770 120.570 -0.011 0.000 4.787 184 I HA 0.245 4.415 4.170 -0.000 0.000 0.309 184 I C -1.259 174.896 176.117 0.064 0.000 1.169 184 I CA 0.061 61.374 61.300 0.023 0.000 1.360 184 I CB 1.359 39.374 38.000 0.024 0.000 1.591 184 I HN 0.262 8.521 8.210 0.081 0.000 0.480 185 V N 0.650 120.631 119.914 0.111 0.000 3.113 185 V HA 0.199 4.375 4.120 0.094 0.000 0.316 185 V C -1.579 174.610 176.094 0.160 0.000 1.125 185 V CA -0.807 61.562 62.300 0.115 0.000 1.026 185 V CB 2.152 34.032 31.823 0.095 0.000 1.080 185 V HN -0.610 7.670 8.190 0.150 0.000 0.444 186 c N -0.141 118.545 118.600 0.143 0.000 3.314 186 c HA 0.301 4.975 4.570 0.172 0.000 0.344 186 c C -1.677 172.513 174.090 0.167 0.000 1.461 186 c CA -1.883 54.542 56.329 0.160 0.000 1.249 186 c CB 3.473 46.073 42.510 0.151 0.000 1.632 186 c HN 0.556 8.861 8.230 0.124 0.000 0.452 187 G N -2.826 106.092 108.800 0.198 0.000 5.005 187 G HA2 -0.043 4.045 3.960 0.213 0.000 0.222 187 G HA3 -0.043 4.082 3.960 0.276 0.000 0.222 187 G C -1.894 173.185 174.900 0.300 0.000 1.437 187 G CA 0.535 45.785 45.100 0.250 0.000 0.894 187 G HN 0.182 8.584 8.290 0.187 0.000 0.394 188 A N 1.559 124.475 122.820 0.161 0.000 2.506 188 A HA 0.267 4.707 4.320 -0.090 -0.173 0.320 188 A C -1.383 176.219 177.584 0.030 0.000 1.424 188 A CA -1.005 51.047 52.037 0.025 0.000 1.044 188 A CB 0.266 19.263 19.000 -0.006 0.000 1.140 188 A HN -0.479 7.857 8.150 0.139 -0.102 0.538 189 L N 5.662 126.911 121.223 0.043 0.000 2.494 189 L HA 0.298 4.667 4.340 0.048 0.000 0.251 189 L C -1.889 174.978 176.870 -0.006 0.000 1.119 189 L CA -1.697 53.174 54.840 0.053 0.000 1.026 189 L CB 0.546 42.675 42.059 0.118 0.000 1.370 189 L HN -0.263 8.005 8.230 0.064 0.000 0.426 190 L N -0.772 120.429 121.223 -0.038 0.000 2.295 190 L HA 0.278 4.657 4.340 -0.069 -0.081 0.288 190 L C 0.423 177.277 176.870 -0.026 0.000 1.079 190 L CA -1.147 53.660 54.840 -0.054 0.000 0.830 190 L CB -0.509 41.506 42.059 -0.072 0.000 1.200 190 L HN -0.770 7.443 8.230 -0.030 0.000 0.438 191 G N 2.641 111.428 108.800 -0.021 0.000 2.568 191 G HA2 -0.344 3.607 3.960 -0.016 0.000 0.231 191 G HA3 -0.344 3.608 3.960 -0.013 0.000 0.231 191 G C -1.251 173.640 174.900 -0.016 0.000 1.261 191 G CA -0.053 45.038 45.100 -0.016 0.000 0.855 191 G HN 0.108 8.387 8.290 -0.019 0.000 0.576 192 N N 0.023 118.715 118.700 -0.012 0.000 2.258 192 N HA 0.212 4.945 4.740 -0.011 0.000 0.299 192 N C -1.380 174.125 175.510 -0.008 0.000 1.047 192 N CA -0.353 52.692 53.050 -0.009 0.000 0.814 192 N CB 2.502 40.986 38.487 -0.006 0.000 1.413 192 N HN -0.078 8.295 8.380 -0.012 0.000 0.478 193 N N 2.191 120.886 118.700 -0.008 0.000 2.516 193 N HA 0.143 4.880 4.740 -0.006 0.000 0.268 193 N C -2.462 173.045 175.510 -0.006 0.000 1.096 193 N CA -0.064 52.982 53.050 -0.006 0.000 0.954 193 N CB 2.265 40.748 38.487 -0.007 0.000 1.676 193 N HN 0.132 8.508 8.380 -0.008 0.000 0.490 194 E N 0.077 120.274 120.200 -0.005 0.000 2.388 194 E HA 0.311 4.658 4.350 -0.004 0.000 0.282 194 E C -1.692 174.906 176.600 -0.003 0.000 1.026 194 E CA -0.645 55.753 56.400 -0.004 0.000 0.820 194 E CB 1.407 31.105 29.700 -0.004 0.000 1.226 194 E HN -0.099 8.259 8.360 -0.004 0.000 0.432 195 K N 0.659 121.058 120.400 -0.003 0.000 2.735 195 K HA 0.234 4.553 4.320 -0.003 0.000 0.295 195 K C -1.110 175.488 176.600 -0.002 0.000 1.052 195 K CA -1.070 55.215 56.287 -0.003 0.000 0.853 195 K CB 1.311 33.810 32.500 -0.003 0.000 1.535 195 K HN 0.368 8.616 8.250 -0.003 0.000 0.383 196 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 196 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 196 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 196 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 196 Q HN 0.000 8.269 8.270 -0.002 0.000 0.481