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 1o1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNELYQLEKE PIVGAETFYV DGAANRETKL GKAGYVTNRG RQKVVTLTDT DATA SEQUENCE TNQKTELQAI YLALQDSGLE VNIVTDSQYA LGIIQAQPDQ SESELVNQII DATA SEQUENCE EQLIKKEKVY LAWVPAHKGI GGNEQVDKLV SAGIRKVL 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 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 2 N N -0.503 118.160 118.700 -0.062 0.000 2.247 2 N HA -0.469 4.222 4.740 -0.082 0.000 0.143 2 N C 0.962 176.396 175.510 -0.127 0.000 0.842 2 N CA 1.675 54.662 53.050 -0.106 0.000 0.870 2 N CB -0.118 38.271 38.487 -0.162 0.000 0.818 2 N HN -0.348 8.007 8.380 -0.043 0.000 0.695 3 E N 0.113 120.202 120.200 -0.185 0.000 2.013 3 E HA -0.265 4.024 4.350 -0.102 0.000 0.202 3 E C 0.599 177.115 176.600 -0.139 0.000 1.018 3 E CA 2.812 59.115 56.400 -0.161 0.000 0.834 3 E CB 0.120 29.703 29.700 -0.195 0.000 0.770 3 E HN 0.263 8.492 8.360 -0.218 0.000 0.459 4 L N -4.765 116.321 121.223 -0.229 0.000 3.410 4 L HA 0.221 4.562 4.340 0.002 0.000 0.309 4 L C -2.078 174.867 176.870 0.125 0.000 1.254 4 L CA -0.279 54.545 54.840 -0.027 0.000 1.048 4 L CB 0.536 42.653 42.059 0.096 0.000 1.442 4 L HN -0.202 7.737 8.230 -0.486 0.000 0.615 5 Y N -7.431 112.867 120.300 -0.003 0.000 3.069 5 Y HA 0.030 4.575 4.550 -0.008 0.000 0.401 5 Y C -2.998 172.900 175.900 -0.004 0.000 1.245 5 Y CA -1.341 56.755 58.100 -0.007 0.000 1.142 5 Y CB -0.420 38.033 38.460 -0.011 0.000 1.904 5 Y HN -0.627 7.445 8.280 -0.347 0.000 0.431 6 Q N -0.393 119.555 119.800 0.246 0.000 2.344 6 Q HA 0.108 4.469 4.340 0.035 0.000 0.253 6 Q C -0.406 175.712 176.000 0.196 0.000 1.050 6 Q CA -0.336 55.546 55.803 0.132 0.000 0.912 6 Q CB 0.286 29.085 28.738 0.101 0.000 1.258 6 Q HN 0.034 8.490 8.270 0.311 0.000 0.443 7 L N 6.544 127.795 121.223 0.047 0.000 2.678 7 L HA -0.247 4.202 4.340 0.182 0.000 0.276 7 L C -0.748 176.188 176.870 0.110 0.000 1.142 7 L CA 1.296 56.181 54.840 0.075 0.000 0.961 7 L CB -0.561 41.483 42.059 -0.025 0.000 1.291 7 L HN 0.380 8.584 8.230 -0.043 0.000 0.476 8 E N 4.805 125.102 120.200 0.163 0.000 2.513 8 E HA 0.099 4.514 4.350 0.109 0.000 0.225 8 E C 0.243 176.942 176.600 0.165 0.000 1.019 8 E CA -0.052 56.434 56.400 0.142 0.000 1.041 8 E CB 1.563 31.349 29.700 0.143 0.000 2.093 8 E HN -0.066 8.432 8.360 0.229 0.000 0.551 9 K N -6.960 113.553 120.400 0.188 0.000 3.445 9 K HA -0.420 4.088 4.320 0.098 -0.129 0.316 9 K C -2.213 174.575 176.600 0.312 0.000 1.278 9 K CA 1.920 58.310 56.287 0.171 0.000 0.976 9 K CB -1.628 30.944 32.500 0.119 0.000 1.238 9 K HN -0.092 8.263 8.250 0.175 0.000 0.430 10 E N -5.452 114.979 120.200 0.384 0.000 2.445 10 E HA 0.272 4.937 4.350 0.524 0.000 0.273 10 E C -2.779 173.845 176.600 0.040 0.000 0.961 10 E CA -3.365 53.236 56.400 0.334 0.000 0.807 10 E CB 1.383 31.170 29.700 0.146 0.000 1.362 10 E HN -1.052 7.355 8.360 0.287 0.126 0.453 11 P HA -0.149 3.857 4.420 -0.690 0.000 0.257 11 P C -1.085 176.103 177.300 -0.186 0.000 1.153 11 P CA 0.774 63.654 63.100 -0.367 0.000 0.762 11 P CB -0.101 31.481 31.700 -0.196 0.000 0.743 12 I N 3.132 123.586 120.570 -0.192 0.000 2.499 12 I HA -0.065 4.204 4.170 -0.032 -0.119 0.296 12 I C 1.342 177.427 176.117 -0.053 0.000 0.992 12 I CA -1.092 60.167 61.300 -0.068 0.000 1.297 12 I CB 0.793 38.779 38.000 -0.023 0.000 1.410 12 I HN 0.028 8.050 8.210 -0.312 0.000 0.507 13 V N 6.137 126.036 119.914 -0.024 0.000 2.453 13 V HA -0.242 3.865 4.120 -0.022 0.000 0.252 13 V C 0.072 176.158 176.094 -0.013 0.000 1.068 13 V CA 1.746 64.036 62.300 -0.017 0.000 1.070 13 V CB 0.312 32.132 31.823 -0.006 0.000 0.664 13 V HN 0.371 8.553 8.190 -0.013 0.000 0.461 14 G N -2.311 106.485 108.800 -0.007 0.000 3.411 14 G HA2 -0.087 3.874 3.960 0.000 0.000 0.241 14 G HA3 -0.087 3.877 3.960 0.006 0.000 0.241 14 G C -2.326 172.584 174.900 0.017 0.000 3.906 14 G CA -0.031 45.071 45.100 0.004 0.000 0.435 14 G HN -0.200 8.059 8.290 -0.006 0.027 0.284 15 A N 0.105 122.939 122.820 0.024 0.000 2.386 15 A HA 0.145 4.538 4.320 0.035 -0.052 0.308 15 A C -1.092 176.541 177.584 0.081 0.000 1.128 15 A CA -1.409 50.653 52.037 0.041 0.000 0.789 15 A CB 2.285 21.303 19.000 0.031 0.000 1.325 15 A HN -0.407 7.752 8.150 0.015 0.000 0.437 16 E N -0.662 119.603 120.200 0.108 0.000 2.436 16 E HA -0.142 4.323 4.350 0.192 0.000 0.262 16 E C -0.370 176.422 176.600 0.319 0.000 1.063 16 E CA 0.637 57.171 56.400 0.223 0.000 0.944 16 E CB 0.937 30.834 29.700 0.328 0.000 0.950 16 E HN 0.030 8.432 8.360 0.070 0.000 0.444 17 T N 0.795 115.571 114.554 0.370 0.000 2.767 17 T HA 0.386 4.956 4.350 0.367 0.000 0.284 17 T C -1.278 173.735 174.700 0.522 0.000 0.973 17 T CA -0.989 61.337 62.100 0.375 0.000 0.996 17 T CB 0.961 69.958 68.868 0.215 0.000 0.927 17 T HN -0.117 8.299 8.240 0.293 0.000 0.456 18 F N 3.690 123.739 119.950 0.164 0.000 2.603 18 F HA 0.338 5.011 4.527 0.244 0.000 0.317 18 F C -1.659 174.295 175.800 0.256 0.000 1.066 18 F CA -1.659 56.471 58.000 0.216 0.000 0.941 18 F CB 4.928 44.026 39.000 0.164 0.000 1.291 18 F HN 0.414 8.931 8.300 0.523 0.096 0.472 19 Y N 1.023 121.511 120.300 0.312 0.000 2.509 19 Y HA 0.288 4.940 4.550 0.169 0.000 0.341 19 Y C -2.183 173.878 175.900 0.269 0.000 1.038 19 Y CA -1.875 56.353 58.100 0.213 0.000 1.089 19 Y CB 3.730 42.255 38.460 0.108 0.000 1.241 19 Y HN 0.037 8.665 8.280 0.581 0.000 0.468 20 V N 1.547 121.069 119.914 -0.654 0.000 2.697 20 V HA 0.300 4.302 4.120 -0.197 0.000 0.300 20 V C -2.666 172.980 176.094 -0.747 0.000 1.115 20 V CA -0.767 61.235 62.300 -0.496 0.000 0.912 20 V CB 2.463 34.169 31.823 -0.194 0.000 1.024 20 V HN 0.368 8.038 8.190 -0.867 0.000 0.431 21 D N 4.709 124.778 120.400 -0.551 0.000 2.812 21 D HA 0.315 4.755 4.640 -0.334 0.000 0.210 21 D C -1.744 174.496 176.300 -0.099 0.000 1.260 21 D CA 0.028 53.821 54.000 -0.346 0.000 0.817 21 D CB 3.668 44.245 40.800 -0.372 0.000 1.694 21 D HN 0.032 8.229 8.370 -0.288 0.000 0.530 22 G N 0.944 109.675 108.800 -0.114 0.000 2.620 22 G HA2 0.256 4.208 3.960 -0.014 0.000 0.301 22 G HA3 0.256 4.230 3.960 -0.046 -0.041 0.301 22 G C -2.868 171.976 174.900 -0.094 0.000 1.347 22 G CA -1.040 44.025 45.100 -0.060 0.000 0.971 22 G HN -0.561 7.802 8.290 -0.174 -0.176 0.488 23 A N -0.095 122.685 122.820 -0.068 0.000 2.285 23 A HA 0.324 4.569 4.320 -0.124 0.000 0.310 23 A C -1.875 175.675 177.584 -0.057 0.000 1.266 23 A CA -1.024 50.962 52.037 -0.084 0.000 0.832 23 A CB 2.051 21.006 19.000 -0.075 0.000 1.163 23 A HN -0.511 7.616 8.150 -0.038 0.000 0.499 24 A N 3.968 126.752 122.820 -0.060 0.000 2.402 24 A HA 0.289 4.628 4.320 -0.032 -0.038 0.291 24 A C -1.866 175.698 177.584 -0.033 0.000 1.051 24 A CA -0.785 51.228 52.037 -0.040 0.000 0.716 24 A CB 2.563 21.540 19.000 -0.039 0.000 1.223 24 A HN 0.311 8.414 8.150 -0.077 0.000 0.425 25 N N 4.016 122.703 118.700 -0.022 0.000 2.386 25 N HA -0.258 4.724 4.740 -0.007 -0.246 0.273 25 N C 1.361 176.867 175.510 -0.006 0.000 1.331 25 N CA 0.556 53.600 53.050 -0.010 0.000 0.891 25 N CB 0.784 39.267 38.487 -0.006 0.000 1.139 25 N HN 0.118 8.485 8.380 -0.021 0.000 0.487 26 R N 7.245 127.747 120.500 0.004 0.000 2.073 26 R HA -0.323 4.016 4.340 -0.002 0.000 0.234 26 R C 2.400 178.706 176.300 0.009 0.000 1.134 26 R CA 2.791 58.896 56.100 0.009 0.000 0.952 26 R CB -0.254 30.066 30.300 0.033 0.000 0.850 26 R HN -0.376 7.899 8.270 0.009 0.000 0.433 27 E N -2.973 117.236 120.200 0.015 0.000 2.284 27 E HA -0.221 4.139 4.350 0.016 0.000 0.200 27 E C 0.163 176.766 176.600 0.005 0.000 1.008 27 E CA 2.566 58.974 56.400 0.013 0.000 0.829 27 E CB -0.465 29.244 29.700 0.015 0.000 0.744 27 E HN 0.353 8.725 8.360 0.019 0.000 0.491 28 T N -3.765 110.789 114.554 -0.000 0.000 3.004 28 T HA 0.192 4.540 4.350 -0.004 0.000 0.266 28 T C -1.824 172.869 174.700 -0.012 0.000 0.986 28 T CA -0.558 61.539 62.100 -0.005 0.000 0.902 28 T CB 1.212 70.077 68.868 -0.005 0.000 1.118 28 T HN -0.728 7.344 8.240 0.000 0.168 0.522 29 K N -0.658 119.734 120.400 -0.014 0.000 4.387 29 K HA -0.439 3.973 4.320 -0.025 -0.107 0.290 29 K C -2.135 174.449 176.600 -0.025 0.000 0.936 29 K CA 0.866 57.139 56.287 -0.023 0.000 0.890 29 K CB -2.783 29.700 32.500 -0.029 0.000 1.617 29 K HN -0.031 8.046 8.250 -0.009 0.167 0.437 30 L N -2.325 118.884 121.223 -0.024 0.000 2.731 30 L HA 0.508 4.978 4.340 -0.026 -0.146 0.256 30 L C -2.121 174.736 176.870 -0.022 0.000 0.947 30 L CA -0.550 54.276 54.840 -0.023 0.000 0.914 30 L CB 3.699 45.747 42.059 -0.018 0.000 1.470 30 L HN -0.557 7.659 8.230 -0.022 0.000 0.421 31 G N -0.367 108.421 108.800 -0.021 0.000 2.491 31 G HA2 -0.018 3.933 3.960 -0.015 0.000 0.183 31 G HA3 -0.018 4.046 3.960 -0.023 -0.118 0.183 31 G C -2.777 172.114 174.900 -0.015 0.000 1.221 31 G CA 0.473 45.562 45.100 -0.019 0.000 0.996 31 G HN -0.570 7.773 8.290 -0.021 -0.065 0.474 32 K N 0.716 121.107 120.400 -0.015 0.000 2.295 32 K HA 1.024 5.563 4.320 0.000 -0.220 0.239 32 K C -1.540 175.058 176.600 -0.004 0.000 0.991 32 K CA -2.459 53.826 56.287 -0.004 0.000 0.845 32 K CB 3.144 35.644 32.500 0.001 0.000 1.197 32 K HN 0.481 8.615 8.250 -0.021 0.103 0.441 33 A N -0.957 121.874 122.820 0.018 0.000 2.511 33 A HA 0.204 4.534 4.320 0.017 0.000 0.292 33 A C -2.752 174.881 177.584 0.081 0.000 1.045 33 A CA 0.134 52.189 52.037 0.029 0.000 0.870 33 A CB 1.883 20.889 19.000 0.010 0.000 1.361 33 A HN -0.015 8.220 8.150 0.027 -0.069 0.396 34 G N 2.021 110.894 108.800 0.122 0.000 3.086 34 G HA2 0.866 4.929 3.960 0.206 0.000 0.282 34 G HA3 0.866 5.116 3.960 0.158 -0.195 0.282 34 G C -3.130 171.978 174.900 0.347 0.000 1.343 34 G CA -1.202 44.017 45.100 0.198 0.000 0.895 34 G HN -0.278 8.077 8.290 0.108 0.000 0.557 35 Y N -3.941 116.487 120.300 0.214 0.000 2.702 35 Y HA 0.220 5.214 4.550 0.740 0.000 0.336 35 Y C -3.584 172.452 175.900 0.226 0.000 1.203 35 Y CA -0.649 57.671 58.100 0.368 0.000 1.072 35 Y CB 2.645 41.230 38.460 0.208 0.000 1.327 35 Y HN -0.414 7.995 8.280 0.215 0.000 0.456 36 V N 2.582 122.430 119.914 -0.111 0.000 2.524 36 V HA 0.997 4.901 4.120 -0.839 -0.287 0.297 36 V C -1.491 174.400 176.094 -0.337 0.000 1.035 36 V CA -2.879 59.106 62.300 -0.524 0.000 0.867 36 V CB 3.217 34.757 31.823 -0.473 0.000 1.004 36 V HN -0.147 8.512 8.190 0.781 0.000 0.426 37 T N 7.024 121.238 114.554 -0.567 0.000 2.902 37 T HA 0.364 4.238 4.350 -0.794 0.000 0.280 37 T C 0.955 175.323 174.700 -0.554 0.000 0.992 37 T CA -2.608 59.064 62.100 -0.713 0.000 1.015 37 T CB 1.533 69.839 68.868 -0.936 0.000 1.044 37 T HN -0.304 7.470 8.240 -0.778 0.000 0.520 38 N N 4.203 122.537 118.700 -0.609 0.000 2.651 38 N HA -0.229 4.398 4.740 -0.188 0.000 0.193 38 N C 0.940 176.333 175.510 -0.194 0.000 1.149 38 N CA 1.843 54.735 53.050 -0.263 0.000 0.933 38 N CB -0.114 38.301 38.487 -0.121 0.000 0.974 38 N HN 0.327 8.083 8.380 -1.039 0.000 0.448 39 R N -1.920 118.436 120.500 -0.239 0.000 2.388 39 R HA 0.062 4.348 4.340 -0.091 0.000 0.247 39 R C 0.033 176.248 176.300 -0.141 0.000 0.931 39 R CA -0.722 55.297 56.100 -0.135 0.000 1.082 39 R CB -0.244 30.005 30.300 -0.085 0.000 1.135 39 R HN -0.793 7.140 8.270 -0.372 0.115 0.525 40 G N 0.758 109.447 108.800 -0.186 0.000 2.298 40 G HA2 -0.394 3.450 3.960 -0.195 0.000 0.287 40 G HA3 -0.394 3.486 3.960 -0.134 0.000 0.287 40 G C -1.179 173.603 174.900 -0.196 0.000 1.075 40 G CA 0.479 45.473 45.100 -0.177 0.000 0.960 40 G HN 0.217 8.193 8.290 -0.220 0.182 0.502 41 R N -1.205 119.128 120.500 -0.278 0.000 2.604 41 R HA 0.236 4.458 4.340 -0.198 0.000 0.287 41 R C -1.746 174.301 176.300 -0.422 0.000 0.970 41 R CA -0.810 55.114 56.100 -0.292 0.000 0.946 41 R CB 2.510 32.659 30.300 -0.252 0.000 1.127 41 R HN -0.775 7.293 8.270 -0.338 0.000 0.473 42 Q N 3.803 123.424 119.800 -0.299 0.000 2.263 42 Q HA 1.015 5.432 4.340 -0.387 -0.310 0.266 42 Q C -1.036 174.882 176.000 -0.137 0.000 1.002 42 Q CA -1.140 54.504 55.803 -0.267 0.000 0.790 42 Q CB 3.275 31.900 28.738 -0.190 0.000 1.272 42 Q HN 0.300 8.448 8.270 -0.204 0.000 0.435 43 K N 3.546 123.903 120.400 -0.073 0.000 2.378 43 K HA 0.606 4.939 4.320 0.022 0.000 0.244 43 K C -2.133 174.514 176.600 0.078 0.000 1.039 43 K CA -2.020 54.295 56.287 0.047 0.000 0.863 43 K CB 3.474 36.063 32.500 0.148 0.000 1.326 43 K HN 0.221 8.403 8.250 -0.114 0.000 0.460 44 V N -1.032 118.931 119.914 0.081 0.000 3.077 44 V HA 0.444 4.731 4.120 0.089 -0.113 0.299 44 V C -2.131 174.002 176.094 0.065 0.000 1.276 44 V CA -1.583 60.760 62.300 0.071 0.000 0.993 44 V CB 3.579 35.426 31.823 0.039 0.000 1.076 44 V HN 0.037 8.274 8.190 0.079 0.000 0.434 45 V N 1.420 121.367 119.914 0.055 0.000 3.147 45 V HA 0.573 4.713 4.120 0.033 0.000 0.306 45 V C -2.107 173.996 176.094 0.013 0.000 1.209 45 V CA -2.136 60.186 62.300 0.037 0.000 1.023 45 V CB 4.608 36.459 31.823 0.048 0.000 1.059 45 V HN 0.295 8.504 8.190 0.053 0.013 0.435 46 T N -0.300 114.254 114.554 0.000 0.000 2.882 46 T HA 0.729 5.432 4.350 -0.009 -0.358 0.287 46 T C -0.405 174.281 174.700 -0.023 0.000 0.992 46 T CA -1.902 60.191 62.100 -0.011 0.000 1.076 46 T CB 1.415 70.276 68.868 -0.011 0.000 0.961 46 T HN -0.175 8.065 8.240 0.001 0.000 0.490 47 L N 3.327 124.534 121.223 -0.027 0.000 2.334 47 L HA 0.294 4.608 4.340 -0.044 0.000 0.277 47 L C -0.059 176.789 176.870 -0.037 0.000 1.075 47 L CA -0.777 54.041 54.840 -0.037 0.000 0.804 47 L CB 0.885 42.920 42.059 -0.040 0.000 1.174 47 L HN -0.180 8.115 8.230 -0.023 -0.079 0.438 48 T N -0.181 114.347 114.554 -0.045 0.000 2.965 48 T HA 0.321 4.759 4.350 -0.034 -0.108 0.306 48 T C -0.819 173.853 174.700 -0.046 0.000 0.991 48 T CA -1.159 60.916 62.100 -0.041 0.000 1.001 48 T CB 1.922 70.766 68.868 -0.040 0.000 0.984 48 T HN 0.193 8.401 8.240 -0.053 0.000 0.446 49 D N 1.038 121.413 120.400 -0.041 0.000 3.059 49 D HA -0.360 4.257 4.640 -0.038 0.000 0.213 49 D C -0.754 175.510 176.300 -0.060 0.000 1.144 49 D CA 2.160 56.133 54.000 -0.045 0.000 0.975 49 D CB -0.532 40.242 40.800 -0.043 0.000 1.125 49 D HN 0.243 8.592 8.370 -0.035 0.000 0.412 50 T N -3.154 111.361 114.554 -0.064 0.000 2.817 50 T HA 0.042 4.332 4.350 -0.100 0.000 0.293 50 T C 0.068 174.721 174.700 -0.078 0.000 0.964 50 T CA -0.614 61.437 62.100 -0.082 0.000 1.085 50 T CB 1.179 69.999 68.868 -0.080 0.000 0.921 50 T HN -0.604 7.517 8.240 -0.055 0.086 0.502 51 T N 4.924 119.414 114.554 -0.107 0.000 2.748 51 T HA -0.161 4.160 4.350 -0.049 0.000 0.304 51 T C 1.414 176.085 174.700 -0.049 0.000 1.041 51 T CA -0.566 61.486 62.100 -0.081 0.000 1.033 51 T CB 1.087 69.871 68.868 -0.140 0.000 0.995 51 T HN 0.126 8.277 8.240 -0.148 0.000 0.536 52 N N -0.100 118.600 118.700 -0.000 0.000 2.036 52 N HA -0.417 4.313 4.740 -0.017 0.000 0.195 52 N C 2.262 177.766 175.510 -0.009 0.000 1.037 52 N CA 3.212 56.268 53.050 0.009 0.000 0.855 52 N CB -0.153 38.375 38.487 0.069 0.000 1.033 52 N HN 0.282 8.676 8.380 0.023 0.000 0.423 53 Q N -0.873 118.949 119.800 0.036 0.000 2.167 53 Q HA -0.259 4.068 4.340 -0.023 0.000 0.202 53 Q C 2.103 178.079 176.000 -0.040 0.000 0.970 53 Q CA 3.390 59.209 55.803 0.027 0.000 0.855 53 Q CB -0.297 28.555 28.738 0.190 0.000 0.911 53 Q HN 0.418 8.741 8.270 0.088 0.000 0.438 54 K N -1.600 118.752 120.400 -0.081 0.000 2.217 54 K HA -0.224 4.037 4.320 -0.099 0.000 0.202 54 K C 1.986 178.536 176.600 -0.083 0.000 1.051 54 K CA 3.182 59.406 56.287 -0.105 0.000 0.952 54 K CB -0.764 31.649 32.500 -0.145 0.000 0.736 54 K HN 0.080 8.144 8.250 -0.087 0.134 0.453 55 T N -1.029 113.480 114.554 -0.075 0.000 2.788 55 T HA -0.326 3.987 4.350 -0.062 0.000 0.268 55 T C 1.646 176.300 174.700 -0.077 0.000 1.044 55 T CA 3.795 65.853 62.100 -0.070 0.000 1.139 55 T CB -0.861 67.965 68.868 -0.069 0.000 0.867 55 T HN 0.105 8.149 8.240 -0.070 0.153 0.454 56 E N 0.634 120.773 120.200 -0.102 0.000 2.299 56 E HA -0.179 4.093 4.350 -0.129 0.000 0.193 56 E C 1.669 178.210 176.600 -0.099 0.000 0.998 56 E CA 2.391 58.712 56.400 -0.131 0.000 0.851 56 E CB -1.121 28.456 29.700 -0.204 0.000 0.795 56 E HN 0.101 8.285 8.360 -0.101 0.115 0.492 57 L N 1.176 122.353 121.223 -0.076 0.000 2.056 57 L HA -0.220 4.085 4.340 -0.057 0.000 0.207 57 L C 2.018 178.869 176.870 -0.032 0.000 1.078 57 L CA 2.501 57.307 54.840 -0.056 0.000 0.749 57 L CB -0.757 41.267 42.059 -0.059 0.000 0.901 57 L HN -0.235 7.845 8.230 -0.079 0.102 0.433 58 Q N -0.393 119.384 119.800 -0.037 0.000 2.050 58 Q HA -0.339 3.979 4.340 -0.037 0.000 0.202 58 Q C 2.312 178.351 176.000 0.065 0.000 0.980 58 Q CA 2.682 58.475 55.803 -0.017 0.000 0.840 58 Q CB -0.645 28.065 28.738 -0.047 0.000 0.898 58 Q HN 0.481 8.612 8.270 -0.054 0.106 0.424 59 A N -1.424 121.413 122.820 0.028 0.000 1.940 59 A HA -0.254 4.133 4.320 0.111 0.000 0.219 59 A C 1.973 179.561 177.584 0.007 0.000 1.176 59 A CA 2.681 54.748 52.037 0.050 0.000 0.631 59 A CB -0.792 18.214 19.000 0.009 0.000 0.814 59 A HN -0.634 7.509 8.150 -0.011 0.000 0.446 60 I N -0.469 120.080 120.570 -0.034 0.000 2.194 60 I HA -0.556 3.539 4.170 -0.126 0.000 0.246 60 I C 1.374 177.437 176.117 -0.090 0.000 1.093 60 I CA 4.045 65.294 61.300 -0.084 0.000 1.355 60 I CB 0.087 38.040 38.000 -0.079 0.000 1.046 60 I HN -0.006 7.956 8.210 -0.035 0.228 0.413 61 Y N -0.852 119.365 120.300 -0.139 0.000 2.256 61 Y HA -0.424 4.036 4.550 -0.148 0.000 0.288 61 Y C 0.855 176.654 175.900 -0.169 0.000 1.155 61 Y CA 3.160 61.178 58.100 -0.136 0.000 1.203 61 Y CB -0.372 38.033 38.460 -0.092 0.000 0.980 61 Y HN -0.518 7.746 8.280 0.136 0.098 0.530 62 L N -1.687 119.403 121.223 -0.220 0.000 2.005 62 L HA -0.506 3.575 4.340 -0.432 0.000 0.207 62 L C 1.971 178.284 176.870 -0.929 0.000 1.072 62 L CA 2.654 57.265 54.840 -0.381 0.000 0.744 62 L CB -0.716 41.367 42.059 0.040 0.000 0.895 62 L HN -0.234 7.846 8.230 0.023 0.164 0.433 63 A N -2.559 119.626 122.820 -1.058 0.000 2.070 63 A HA -0.291 2.651 4.320 -2.298 0.000 0.220 63 A C 1.048 178.303 177.584 -0.549 0.000 1.159 63 A CA 2.610 53.990 52.037 -1.094 0.000 0.656 63 A CB -0.304 18.483 19.000 -0.355 0.000 0.800 63 A HN -0.671 7.113 8.150 -0.610 0.000 0.453 64 L N -4.993 115.941 121.223 -0.483 0.000 2.446 64 L HA -0.129 3.970 4.340 -0.402 0.000 0.219 64 L C 1.743 178.380 176.870 -0.389 0.000 1.116 64 L CA 1.879 56.481 54.840 -0.397 0.000 0.844 64 L CB 0.105 41.979 42.059 -0.309 0.000 0.970 64 L HN -0.356 7.444 8.230 -0.481 0.141 0.457 65 Q N -0.836 118.674 119.800 -0.483 0.000 2.016 65 Q HA -0.233 3.870 4.340 -0.396 0.000 0.200 65 Q C 1.663 177.558 176.000 -0.175 0.000 0.978 65 Q CA 3.064 58.625 55.803 -0.403 0.000 0.833 65 Q CB 0.046 28.472 28.738 -0.520 0.000 0.895 65 Q HN -0.409 7.326 8.270 -0.589 0.182 0.427 66 D N -2.657 117.712 120.400 -0.052 0.000 2.368 66 D HA 0.206 4.890 4.640 0.074 0.000 0.218 66 D C -0.079 176.356 176.300 0.226 0.000 1.112 66 D CA 0.860 54.949 54.000 0.148 0.000 0.834 66 D CB 0.279 41.270 40.800 0.317 0.000 0.953 66 D HN -0.687 7.615 8.370 -0.113 0.000 0.505 67 S N -1.116 114.510 115.700 -0.123 0.000 2.351 67 S HA -0.282 3.092 4.470 -1.827 0.000 0.220 67 S C 1.193 175.606 174.600 -0.312 0.000 1.035 67 S CA 2.549 60.335 58.200 -0.689 0.000 1.031 67 S CB 0.260 63.036 63.200 -0.707 0.000 0.928 67 S HN -0.123 7.871 8.310 -0.203 0.194 0.433 68 G N 0.516 109.212 108.800 -0.173 0.000 2.938 68 G HA2 -0.309 3.626 3.960 -0.043 0.000 0.234 68 G HA3 -0.309 3.628 3.960 -0.039 0.000 0.234 68 G C -0.612 174.231 174.900 -0.094 0.000 1.707 68 G CA 0.129 45.181 45.100 -0.080 0.000 1.299 68 G HN -0.337 7.842 8.290 -0.186 0.000 0.515 69 L N 2.797 123.971 121.223 -0.082 0.000 2.737 69 L HA 0.216 4.524 4.340 -0.054 0.000 0.182 69 L C -1.187 175.633 176.870 -0.085 0.000 1.361 69 L CA 0.228 55.032 54.840 -0.062 0.000 0.955 69 L CB 0.867 42.910 42.059 -0.026 0.000 1.267 69 L HN 0.139 8.327 8.230 -0.070 0.000 0.572 70 E N -2.133 118.027 120.200 -0.068 0.000 2.145 70 E HA 0.764 5.383 4.350 -0.073 -0.314 0.270 70 E C -1.103 175.444 176.600 -0.088 0.000 0.906 70 E CA -1.786 54.577 56.400 -0.062 0.000 0.761 70 E CB 0.948 30.640 29.700 -0.013 0.000 1.116 70 E HN -0.576 7.757 8.360 -0.044 0.000 0.408 71 V N -3.564 116.263 119.914 -0.145 0.000 3.158 71 V HA 0.814 5.084 4.120 -0.043 -0.176 0.311 71 V C -1.751 174.348 176.094 0.008 0.000 1.181 71 V CA -4.022 58.179 62.300 -0.165 0.000 1.054 71 V CB 3.792 35.193 31.823 -0.704 0.000 1.085 71 V HN 0.923 8.928 8.190 -0.146 0.098 0.446 72 N N 1.107 119.899 118.700 0.154 0.000 2.501 72 N HA 0.248 5.300 4.740 0.405 -0.068 0.245 72 N C -1.768 173.875 175.510 0.221 0.000 0.974 72 N CA -0.619 52.628 53.050 0.327 0.000 0.941 72 N CB 1.532 40.279 38.487 0.433 0.000 1.122 72 N HN 0.332 8.760 8.380 0.216 0.083 0.507 73 I N 6.021 126.616 120.570 0.041 0.000 2.287 73 I HA 0.004 4.206 4.170 0.053 0.000 0.290 73 I C -1.654 174.366 176.117 -0.162 0.000 1.069 73 I CA -0.463 60.808 61.300 -0.049 0.000 1.237 73 I CB 0.144 38.071 38.000 -0.122 0.000 1.418 73 I HN -0.166 8.063 8.210 0.024 -0.004 0.481 74 V N 9.580 129.454 119.914 -0.067 0.000 2.353 74 V HA 0.140 4.150 4.120 -0.184 0.000 0.264 74 V C -1.220 174.771 176.094 -0.172 0.000 1.049 74 V CA -0.862 61.379 62.300 -0.099 0.000 0.896 74 V CB -1.355 30.495 31.823 0.046 0.000 1.025 74 V HN -0.186 8.034 8.190 0.050 0.000 0.475 75 T N 7.343 121.793 114.554 -0.174 0.000 2.952 75 T HA 0.641 5.072 4.350 -0.341 -0.285 0.305 75 T C -1.160 173.351 174.700 -0.316 0.000 1.064 75 T CA -1.728 60.218 62.100 -0.257 0.000 1.008 75 T CB 3.337 72.073 68.868 -0.220 0.000 1.078 75 T HN -0.244 7.913 8.240 -0.139 0.000 0.459 76 D N 5.530 125.542 120.400 -0.647 0.000 2.402 76 D HA 0.111 3.642 4.640 -1.848 0.000 0.235 76 D C -1.520 174.094 176.300 -1.143 0.000 1.226 76 D CA 0.325 53.369 54.000 -1.594 0.000 0.918 76 D CB -0.885 38.713 40.800 -2.003 0.000 1.043 76 D HN 0.331 8.360 8.370 -0.567 0.000 0.506 77 S N 1.824 117.069 115.700 -0.759 0.000 2.481 77 S HA 0.244 4.616 4.470 -0.163 0.000 0.262 77 S C -0.554 174.161 174.600 0.191 0.000 1.061 77 S CA -0.370 57.724 58.200 -0.177 0.000 1.039 77 S CB 1.499 64.639 63.200 -0.100 0.000 1.170 77 S HN -0.481 7.509 8.310 -0.534 0.000 0.437 78 Q N 7.615 127.629 119.800 0.357 0.000 2.435 78 Q HA -0.083 4.441 4.340 0.307 0.000 0.207 78 Q C -0.075 176.002 176.000 0.128 0.000 0.956 78 Q CA 2.090 58.062 55.803 0.281 0.000 0.917 78 Q CB -0.367 28.503 28.738 0.220 0.000 0.997 78 Q HN 0.607 9.079 8.270 0.338 0.000 0.497 79 Y N 2.343 122.692 120.300 0.082 0.000 2.201 79 Y HA -0.337 4.242 4.550 0.048 0.000 0.292 79 Y C 1.132 177.052 175.900 0.033 0.000 1.119 79 Y CA 3.124 61.251 58.100 0.045 0.000 1.127 79 Y CB -0.032 38.444 38.460 0.026 0.000 1.019 79 Y HN -0.718 7.667 8.280 0.275 0.059 0.514 80 A N -0.288 122.661 122.820 0.215 0.000 1.940 80 A HA -0.368 4.020 4.320 0.112 0.000 0.219 80 A C 1.523 179.167 177.584 0.100 0.000 1.176 80 A CA 3.069 55.174 52.037 0.113 0.000 0.631 80 A CB -1.100 17.924 19.000 0.040 0.000 0.814 80 A HN 0.364 8.635 8.150 0.201 0.000 0.446 81 L N -4.193 117.095 121.223 0.109 0.000 2.051 81 L HA -0.337 4.050 4.340 0.078 0.000 0.214 81 L C 1.335 178.250 176.870 0.075 0.000 1.076 81 L CA 2.371 57.267 54.840 0.093 0.000 0.758 81 L CB -0.375 41.756 42.059 0.121 0.000 0.890 81 L HN -0.537 7.764 8.230 0.133 0.009 0.433 82 G N -3.612 105.232 108.800 0.075 0.000 2.408 82 G HA2 -0.058 3.925 3.960 0.038 0.000 0.213 82 G HA3 -0.058 3.920 3.960 0.029 0.000 0.213 82 G C 1.010 175.959 174.900 0.082 0.000 1.177 82 G CA 1.445 46.578 45.100 0.055 0.000 0.802 82 G HN -0.435 7.776 8.290 0.092 0.135 0.533 83 I N 0.256 120.898 120.570 0.119 0.000 2.368 83 I HA -0.123 4.105 4.170 0.097 0.000 0.238 83 I C 2.059 178.234 176.117 0.097 0.000 1.076 83 I CA 0.898 62.265 61.300 0.110 0.000 1.397 83 I CB -0.866 37.210 38.000 0.126 0.000 1.141 83 I HN 0.180 8.483 8.210 0.155 0.000 0.430 84 I N 1.193 121.815 120.570 0.085 0.000 2.381 84 I HA -0.506 3.703 4.170 0.065 0.000 0.255 84 I C 1.218 177.399 176.117 0.106 0.000 1.140 84 I CA 2.795 64.136 61.300 0.067 0.000 1.404 84 I CB -1.127 36.886 38.000 0.021 0.000 1.075 84 I HN -0.543 7.647 8.210 0.089 0.073 0.433 85 Q N -1.783 118.078 119.800 0.102 0.000 2.250 85 Q HA -0.225 4.200 4.340 0.140 0.000 0.200 85 Q C 1.364 177.434 176.000 0.117 0.000 0.941 85 Q CA 2.174 58.046 55.803 0.115 0.000 0.872 85 Q CB 0.217 29.004 28.738 0.082 0.000 0.965 85 Q HN -0.448 7.829 8.270 0.089 0.046 0.480 86 A N -0.145 122.733 122.820 0.097 0.000 3.105 86 A HA 0.111 4.459 4.320 0.048 0.000 0.272 86 A C -1.722 175.910 177.584 0.080 0.000 1.466 86 A CA -1.443 50.636 52.037 0.069 0.000 1.101 86 A CB -1.442 17.590 19.000 0.054 0.000 1.065 86 A HN -0.357 7.723 8.150 0.095 0.126 0.643 87 Q N -3.150 116.732 119.800 0.135 0.000 2.410 87 Q HA -0.367 4.245 4.340 0.453 0.000 0.369 87 Q C -1.693 174.394 176.000 0.144 0.000 1.342 87 Q CA 0.157 56.062 55.803 0.170 0.000 1.133 87 Q CB -2.082 26.613 28.738 -0.072 0.000 1.288 87 Q HN -0.555 7.729 8.270 0.178 0.093 0.320 88 P HA 0.085 4.550 4.420 0.075 0.000 0.249 88 P C -0.709 176.642 177.300 0.086 0.000 1.593 88 P CA -0.508 62.649 63.100 0.094 0.000 0.896 88 P CB -0.255 31.492 31.700 0.078 0.000 1.581 89 D N -3.252 117.218 120.400 0.118 0.000 2.271 89 D HA -0.305 4.392 4.640 0.096 0.000 0.207 89 D C 0.135 176.467 176.300 0.054 0.000 0.983 89 D CA 2.037 56.097 54.000 0.099 0.000 0.878 89 D CB -0.610 40.261 40.800 0.118 0.000 0.920 89 D HN -0.436 7.887 8.370 0.150 0.137 0.479 90 Q N -6.257 113.570 119.800 0.044 0.000 1.858 90 Q HA 0.180 4.890 4.340 0.021 -0.357 0.190 90 Q C -1.470 174.544 176.000 0.024 0.000 0.817 90 Q CA -0.956 54.864 55.803 0.027 0.000 0.910 90 Q CB 0.845 29.597 28.738 0.022 0.000 1.248 90 Q HN -0.488 7.751 8.270 0.052 0.062 0.397 91 S N 0.043 115.762 115.700 0.032 0.000 2.532 91 S HA 0.209 4.694 4.470 0.025 0.000 0.301 91 S C -0.571 174.048 174.600 0.033 0.000 1.083 91 S CA -0.892 57.327 58.200 0.032 0.000 1.025 91 S CB 1.244 64.466 63.200 0.038 0.000 1.056 91 S HN -0.700 7.498 8.310 0.041 0.136 0.494 92 E N 1.976 122.195 120.200 0.032 0.000 3.401 92 E HA -0.422 3.948 4.350 0.032 0.000 0.352 92 E C -0.741 175.863 176.600 0.008 0.000 1.523 92 E CA 1.508 57.928 56.400 0.034 0.000 1.794 92 E CB -0.161 29.580 29.700 0.069 0.000 1.792 92 E HN 0.225 8.603 8.360 0.029 0.000 0.471 93 S N 0.599 116.294 115.700 -0.008 0.000 2.593 93 S HA -0.193 4.230 4.470 -0.078 0.000 0.303 93 S C 1.031 175.608 174.600 -0.039 0.000 1.267 93 S CA 1.213 59.380 58.200 -0.055 0.000 1.047 93 S CB 0.526 63.670 63.200 -0.093 0.000 0.777 93 S HN 0.066 8.385 8.310 0.016 0.000 0.498 94 E N 3.770 123.937 120.200 -0.054 0.000 2.230 94 E HA -0.214 4.118 4.350 -0.031 0.000 0.192 94 E C 1.529 178.096 176.600 -0.054 0.000 0.987 94 E CA 2.285 58.657 56.400 -0.046 0.000 0.841 94 E CB -0.055 29.615 29.700 -0.051 0.000 0.783 94 E HN 0.532 8.851 8.360 -0.070 0.000 0.481 95 L N -0.575 120.606 121.223 -0.069 0.000 1.976 95 L HA -0.264 4.020 4.340 -0.094 0.000 0.209 95 L C 1.451 178.291 176.870 -0.049 0.000 1.071 95 L CA 3.032 57.826 54.840 -0.076 0.000 0.746 95 L CB -0.278 41.729 42.059 -0.086 0.000 0.890 95 L HN -0.257 7.926 8.230 -0.079 0.000 0.432 96 V N -6.471 113.422 119.914 -0.034 0.000 2.546 96 V HA -0.611 3.499 4.120 -0.017 0.000 0.254 96 V C 1.305 177.398 176.094 -0.003 0.000 1.076 96 V CA 3.684 65.977 62.300 -0.012 0.000 1.087 96 V CB -0.713 31.116 31.823 0.009 0.000 0.674 96 V HN -0.086 8.079 8.190 -0.042 0.000 0.470 97 N N -0.362 118.335 118.700 -0.005 0.000 2.043 97 N HA -0.396 4.537 4.740 0.023 -0.179 0.193 97 N C 2.186 177.698 175.510 0.004 0.000 1.037 97 N CA 3.308 56.361 53.050 0.006 0.000 0.851 97 N CB -0.269 38.216 38.487 -0.003 0.000 1.027 97 N HN -0.372 7.856 8.380 -0.016 0.142 0.422 98 Q N -0.175 119.618 119.800 -0.013 0.000 2.124 98 Q HA -0.208 4.136 4.340 0.007 0.000 0.202 98 Q C 2.387 178.418 176.000 0.051 0.000 0.977 98 Q CA 2.203 58.006 55.803 -0.001 0.000 0.850 98 Q CB -0.794 27.903 28.738 -0.069 0.000 0.901 98 Q HN -0.510 7.741 8.270 -0.031 0.000 0.429 99 I N -0.448 120.143 120.570 0.035 0.000 2.286 99 I HA -0.503 3.734 4.170 0.112 0.000 0.248 99 I C 1.965 178.045 176.117 -0.063 0.000 1.115 99 I CA 4.442 65.759 61.300 0.027 0.000 1.392 99 I CB -0.060 37.935 38.000 -0.009 0.000 1.065 99 I HN -0.157 7.962 8.210 0.006 0.095 0.418 100 I N -0.596 119.937 120.570 -0.062 0.000 2.233 100 I HA -0.519 3.474 4.170 -0.296 0.000 0.243 100 I C 1.985 178.072 176.117 -0.050 0.000 1.093 100 I CA 1.839 63.074 61.300 -0.108 0.000 1.380 100 I CB -1.786 36.237 38.000 0.038 0.000 1.067 100 I HN 0.227 8.237 8.210 -0.022 0.187 0.413 101 E N -1.020 119.184 120.200 0.006 0.000 2.114 101 E HA -0.518 3.856 4.350 0.040 0.000 0.199 101 E C 2.901 179.501 176.600 0.000 0.000 1.008 101 E CA 3.956 60.369 56.400 0.021 0.000 0.810 101 E CB -0.494 29.223 29.700 0.027 0.000 0.739 101 E HN -0.246 8.122 8.360 0.014 0.000 0.456 102 Q N -1.620 118.169 119.800 -0.018 0.000 2.172 102 Q HA -0.179 4.144 4.340 -0.029 0.000 0.200 102 Q C 2.598 178.539 176.000 -0.100 0.000 0.964 102 Q CA 1.984 57.758 55.803 -0.049 0.000 0.855 102 Q CB -0.236 28.467 28.738 -0.059 0.000 0.918 102 Q HN -0.655 7.601 8.270 -0.006 0.010 0.444 103 L N -0.512 120.615 121.223 -0.160 0.000 2.275 103 L HA -0.292 3.910 4.340 -0.230 0.000 0.215 103 L C 2.407 179.212 176.870 -0.108 0.000 1.119 103 L CA 2.296 56.984 54.840 -0.253 0.000 0.790 103 L CB -0.293 41.412 42.059 -0.590 0.000 0.919 103 L HN -0.667 7.334 8.230 -0.156 0.136 0.443 104 I N -1.026 119.537 120.570 -0.011 0.000 2.202 104 I HA -0.344 4.151 4.170 0.177 -0.219 0.242 104 I C 1.369 177.511 176.117 0.041 0.000 1.091 104 I CA 2.997 64.347 61.300 0.083 0.000 1.368 104 I CB 0.314 38.365 38.000 0.085 0.000 1.058 104 I HN 0.010 8.037 8.210 -0.031 0.164 0.410 105 K N -5.053 115.351 120.400 0.006 0.000 2.569 105 K HA -0.125 4.201 4.320 0.010 0.000 0.193 105 K C -0.312 176.279 176.600 -0.015 0.000 1.026 105 K CA 0.307 56.593 56.287 -0.001 0.000 1.093 105 K CB -1.149 31.347 32.500 -0.008 0.000 0.849 105 K HN -0.526 7.721 8.250 -0.006 0.000 0.509 106 K N -3.287 117.100 120.400 -0.021 0.000 2.047 106 K HA 0.149 4.451 4.320 -0.030 0.000 0.244 106 K C -1.882 174.713 176.600 -0.009 0.000 1.048 106 K CA -1.573 54.693 56.287 -0.036 0.000 0.871 106 K CB 2.029 34.477 32.500 -0.087 0.000 1.445 106 K HN -0.746 7.277 8.250 -0.011 0.220 0.514 107 E N 0.072 120.260 120.200 -0.021 0.000 2.046 107 E HA -0.055 4.312 4.350 0.030 0.000 0.199 107 E C -1.208 175.410 176.600 0.031 0.000 0.948 107 E CA 1.506 57.911 56.400 0.009 0.000 0.876 107 E CB 2.291 31.990 29.700 -0.002 0.000 0.901 107 E HN 0.225 8.439 8.360 -0.049 0.117 0.479 108 K N -5.439 114.959 120.400 -0.004 0.000 2.568 108 K HA 0.272 4.611 4.320 0.032 0.000 0.273 108 K C -2.330 174.248 176.600 -0.036 0.000 0.951 108 K CA -0.810 55.488 56.287 0.018 0.000 0.854 108 K CB 3.644 36.189 32.500 0.074 0.000 1.424 108 K HN -0.565 7.665 8.250 -0.033 0.000 0.427 109 V N -3.077 116.811 119.914 -0.044 0.000 2.483 109 V HA 0.906 5.304 4.120 -0.047 -0.305 0.297 109 V C -1.192 174.929 176.094 0.044 0.000 1.027 109 V CA -2.756 59.511 62.300 -0.054 0.000 0.855 109 V CB 3.027 34.755 31.823 -0.158 0.000 0.995 109 V HN 0.320 8.489 8.190 -0.035 0.000 0.424 110 Y N 8.512 128.801 120.300 -0.019 0.000 2.585 110 Y HA 0.026 4.691 4.550 0.026 -0.100 0.354 110 Y C -2.110 173.806 175.900 0.026 0.000 1.024 110 Y CA -0.957 57.154 58.100 0.018 0.000 1.321 110 Y CB -0.027 38.453 38.460 0.032 0.000 1.151 110 Y HN 0.177 8.579 8.280 0.205 0.000 0.525 111 L N 8.911 129.971 121.223 -0.272 0.000 2.264 111 L HA 0.674 5.170 4.340 -0.374 -0.380 0.289 111 L C -1.037 175.621 176.870 -0.353 0.000 1.044 111 L CA -1.059 53.591 54.840 -0.316 0.000 0.807 111 L CB 1.398 43.383 42.059 -0.123 0.000 1.192 111 L HN -0.359 7.834 8.230 -0.061 0.000 0.425 112 A N 6.086 128.665 122.820 -0.401 0.000 2.515 112 A HA 0.411 4.706 4.320 -0.042 0.000 0.298 112 A C -2.798 174.860 177.584 0.124 0.000 1.059 112 A CA -0.826 51.118 52.037 -0.153 0.000 0.698 112 A CB 3.583 22.454 19.000 -0.216 0.000 1.289 112 A HN -0.150 7.745 8.150 -0.425 0.000 0.404 113 W N 1.097 122.360 121.300 -0.062 0.000 3.624 113 W HA 0.230 4.877 4.660 -0.022 0.000 0.312 113 W C -2.677 173.841 176.519 -0.002 0.000 1.203 113 W CA -0.472 56.857 57.345 -0.026 0.000 1.225 113 W CB 2.714 32.161 29.460 -0.020 0.000 1.321 113 W HN 0.118 8.397 8.180 0.165 0.000 0.506 114 V N 8.182 127.564 119.914 -0.887 0.000 2.555 114 V HA 0.248 3.978 4.120 -0.650 0.000 0.302 114 V C -2.313 172.864 176.094 -1.528 0.000 1.038 114 V CA -3.502 58.240 62.300 -0.930 0.000 0.887 114 V CB 2.121 33.687 31.823 -0.429 0.000 0.991 114 V HN 0.235 7.990 8.190 -0.724 0.000 0.434 115 P HA -0.246 3.850 4.420 -0.539 0.000 0.252 115 P C -1.189 175.830 177.300 -0.468 0.000 1.147 115 P CA 0.924 63.665 63.100 -0.597 0.000 0.779 115 P CB -0.018 31.493 31.700 -0.314 0.000 0.733 116 A N 3.618 126.274 122.820 -0.274 0.000 4.723 116 A HA -0.042 4.290 4.320 0.020 0.000 0.103 116 A C -1.703 176.181 177.584 0.500 0.000 1.227 116 A CA 0.222 52.303 52.037 0.074 0.000 1.568 116 A CB 0.809 19.845 19.000 0.059 0.000 1.980 116 A HN -0.103 7.959 8.150 -0.146 0.000 0.914 117 H N -2.093 117.342 119.070 0.608 0.000 3.126 117 H HA 0.052 4.769 4.556 0.269 0.000 0.226 117 H C -1.067 174.383 175.328 0.203 0.000 1.069 117 H CA 0.524 56.783 56.048 0.352 0.000 1.015 117 H CB 1.144 31.020 29.762 0.189 0.000 1.606 117 H HN 0.219 8.884 8.280 0.642 0.000 0.740 118 K N -0.247 120.385 120.400 0.387 0.000 2.792 118 K HA 0.199 4.619 4.320 0.167 0.000 0.207 118 K C -1.078 175.676 176.600 0.257 0.000 1.103 118 K CA -1.081 55.347 56.287 0.234 0.000 1.048 118 K CB 0.044 32.648 32.500 0.173 0.000 0.777 118 K HN -0.317 8.213 8.250 0.466 0.000 0.468 119 G N 1.519 110.552 108.800 0.389 0.000 3.565 119 G HA2 0.285 4.397 3.960 0.254 0.000 0.346 119 G HA3 0.285 4.509 3.960 0.440 0.000 0.346 119 G C -2.263 172.831 174.900 0.322 0.000 1.363 119 G CA -0.289 45.034 45.100 0.370 0.000 1.134 119 G HN -0.035 8.567 8.290 0.519 0.000 0.471 120 I N -0.531 120.173 120.570 0.222 0.000 3.580 120 I HA 0.295 4.545 4.170 0.133 0.000 0.296 120 I C -0.164 176.123 176.117 0.282 0.000 1.146 120 I CA -2.698 58.710 61.300 0.180 0.000 1.051 120 I CB 2.535 40.574 38.000 0.064 0.000 1.364 120 I HN -0.881 7.461 8.210 0.221 0.000 0.482 121 G N 0.251 109.322 108.800 0.452 0.000 2.808 121 G HA2 -0.203 3.924 3.960 0.279 0.000 0.211 121 G HA3 -0.203 4.078 3.960 0.536 0.000 0.211 121 G C -0.309 174.739 174.900 0.247 0.000 1.364 121 G CA 1.200 46.549 45.100 0.414 0.000 0.824 121 G HN 0.302 8.858 8.290 0.444 0.000 0.630 122 G N -0.590 108.265 108.800 0.093 0.000 2.468 122 G HA2 0.205 4.166 3.960 0.002 0.000 0.320 122 G HA3 0.205 4.053 3.960 -0.186 0.000 0.320 122 G C -1.250 173.606 174.900 -0.074 0.000 1.137 122 G CA -0.722 44.334 45.100 -0.072 0.000 0.984 122 G HN 0.052 8.347 8.290 0.008 0.000 0.462 123 N N 3.400 122.119 118.700 0.033 0.000 2.594 123 N HA 0.093 4.848 4.740 0.024 0.000 0.237 123 N C -0.350 175.174 175.510 0.022 0.000 1.057 123 N CA 0.152 53.232 53.050 0.049 0.000 0.883 123 N CB 1.877 40.433 38.487 0.115 0.000 1.538 123 N HN 0.086 8.498 8.380 0.053 0.000 0.451 124 E N -0.526 119.692 120.200 0.030 0.000 2.287 124 E HA -0.314 4.051 4.350 0.025 0.000 0.229 124 E C -0.953 175.663 176.600 0.026 0.000 1.194 124 E CA 0.578 56.990 56.400 0.020 0.000 0.704 124 E CB -1.803 27.897 29.700 -0.001 0.000 1.216 124 E HN -0.023 8.364 8.360 0.045 0.000 0.381 125 Q N -4.029 115.796 119.800 0.042 0.000 2.457 125 Q HA -0.362 4.011 4.340 0.055 0.000 0.283 125 Q C -1.629 174.392 176.000 0.036 0.000 1.234 125 Q CA 1.386 57.215 55.803 0.043 0.000 0.877 125 Q CB -0.192 28.566 28.738 0.034 0.000 1.250 125 Q HN 0.260 8.562 8.270 0.053 0.000 0.481 126 V N -3.160 116.776 119.914 0.036 0.000 2.966 126 V HA 0.148 4.286 4.120 0.029 0.000 0.288 126 V C -2.660 173.451 176.094 0.027 0.000 1.380 126 V CA -1.503 60.812 62.300 0.026 0.000 0.966 126 V CB 2.742 34.572 31.823 0.013 0.000 1.115 126 V HN -0.684 7.511 8.190 0.042 0.020 0.436 127 D N 5.575 125.990 120.400 0.025 0.000 2.628 127 D HA 0.182 5.017 4.640 0.040 -0.172 0.258 127 D C 0.719 177.025 176.300 0.010 0.000 1.165 127 D CA 1.264 55.279 54.000 0.025 0.000 0.991 127 D CB 1.080 41.890 40.800 0.017 0.000 1.104 127 D HN 0.046 8.430 8.370 0.023 0.000 0.438 128 K N -1.195 119.207 120.400 0.004 0.000 3.066 128 K HA 0.057 4.373 4.320 -0.006 0.000 0.168 128 K C -1.234 175.364 176.600 -0.002 0.000 1.076 128 K CA -0.532 55.753 56.287 -0.002 0.000 1.082 128 K CB 0.842 33.340 32.500 -0.003 0.000 0.700 128 K HN -0.228 8.026 8.250 0.005 0.000 0.403 129 L N 1.361 122.585 121.223 0.001 0.000 3.546 129 L HA -0.221 4.122 4.340 0.005 0.000 0.668 129 L C -1.360 175.511 176.870 0.002 0.000 1.139 129 L CA -0.080 54.762 54.840 0.002 0.000 1.122 129 L CB 0.234 42.293 42.059 -0.000 0.000 1.545 129 L HN -0.430 7.802 8.230 0.003 0.000 0.851 130 V N -1.133 118.784 119.914 0.004 0.000 2.403 130 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 130 V C 0.047 176.145 176.094 0.005 0.000 1.034 130 V CA 0.074 62.376 62.300 0.003 0.000 1.036 130 V CB -0.238 31.588 31.823 0.006 0.000 1.032 130 V HN -0.063 8.131 8.190 0.007 0.000 0.478 131 S N 8.366 124.068 115.700 0.003 0.000 2.835 131 S HA 0.053 4.526 4.470 0.005 0.000 0.194 131 S C -0.377 174.225 174.600 0.004 0.000 1.364 131 S CA -1.406 56.796 58.200 0.004 0.000 1.167 131 S CB -1.080 62.121 63.200 0.002 0.000 1.223 131 S HN 0.264 8.575 8.310 0.001 0.000 0.512 132 A N 0.618 123.441 122.820 0.006 0.000 2.816 132 A HA -0.249 4.076 4.320 0.008 0.000 0.270 132 A C -0.090 177.497 177.584 0.004 0.000 1.413 132 A CA 0.518 52.559 52.037 0.006 0.000 0.866 132 A CB -1.541 17.463 19.000 0.006 0.000 1.032 132 A HN -0.314 7.786 8.150 0.007 0.055 0.642 133 G N -2.871 105.930 108.800 0.001 0.000 2.636 133 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.246 133 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.246 133 G C 0.186 175.085 174.900 -0.002 0.000 1.216 133 G CA -1.194 43.905 45.100 -0.002 0.000 0.854 133 G HN -0.501 7.750 8.290 0.001 0.040 0.572 134 I N 2.294 122.862 120.570 -0.004 0.000 3.184 134 I HA 0.041 4.210 4.170 -0.001 0.000 0.311 134 I C -0.375 175.736 176.117 -0.009 0.000 1.243 134 I CA -1.264 60.033 61.300 -0.004 0.000 1.393 134 I CB -2.577 35.420 38.000 -0.003 0.000 1.471 134 I HN 0.322 8.530 8.210 -0.004 0.000 0.540 135 R N -1.123 119.370 120.500 -0.013 0.000 2.599 135 R HA 0.295 4.734 4.340 -0.022 -0.112 0.451 135 R C -1.335 174.945 176.300 -0.033 0.000 0.988 135 R CA -1.734 54.353 56.100 -0.022 0.000 1.085 135 R CB -0.010 30.276 30.300 -0.023 0.000 1.452 135 R HN -0.665 7.512 8.270 -0.010 0.087 0.596 136 K N 0.126 120.514 120.400 -0.021 0.000 2.295 136 K HA -0.048 4.249 4.320 -0.039 0.000 0.270 136 K C -1.013 175.568 176.600 -0.032 0.000 1.011 136 K CA -0.393 55.881 56.287 -0.022 0.000 0.953 136 K CB 0.985 33.490 32.500 0.010 0.000 0.956 136 K HN -0.564 7.680 8.250 -0.010 0.000 0.477 137 V N -0.230 119.640 119.914 -0.074 0.000 2.370 137 V HA 0.225 4.322 4.120 -0.039 0.000 0.279 137 V C -0.379 175.833 176.094 0.198 0.000 1.029 137 V CA -1.590 60.667 62.300 -0.070 0.000 0.870 137 V CB 0.443 31.992 31.823 -0.456 0.000 0.984 137 V HN -0.044 8.085 8.190 -0.102 0.000 0.451 138 L N 0.000 121.330 121.223 0.179 0.000 2.949 138 L HA 0.000 4.443 4.340 0.171 0.000 0.249 138 L CA 0.000 54.953 54.840 0.188 0.000 0.813 138 L CB 0.000 42.126 42.059 0.112 0.000 0.961 138 L HN 0.000 8.294 8.230 0.106 0.000 0.502