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 2jc2_1_C DATA FIRST_RESID 33 DATA SEQUENCE DPLYGYFAAV AGQDGQIDAD ELQRCLTQSG IAGGYKPFNL ETCRLMVSML DATA SEQUENCE DRDMSGTMGF NEFKELWAVL NGWRQHFISL DTDRSGTVDP QELQKALTTM DATA SEQUENCE GFRLSPQAVN SIAKRYSTNG KITFDDYIAC CVKLRALTDS FRRRDTAQQG DATA SEQUENCE VVNFPYDDFI QCVMSV 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 33 D HA 0.000 4.640 4.640 0.000 0.000 0.175 33 D C 0.000 176.350 176.300 0.083 0.000 2.045 33 D CA 0.000 54.022 54.000 0.036 0.000 0.868 33 D CB 0.000 40.850 40.800 0.084 0.000 0.688 34 P HA -0.075 4.345 4.420 0.000 0.000 0.216 34 P C 1.660 179.079 177.300 0.199 0.000 1.150 34 P CA 0.748 63.915 63.100 0.111 0.000 0.843 34 P CB 0.587 32.355 31.700 0.113 0.000 0.787 35 L N -3.061 118.300 121.223 0.230 0.000 2.446 35 L HA -0.016 4.325 4.340 0.002 0.000 0.219 35 L C 2.691 179.739 176.870 0.296 0.000 1.116 35 L CA 0.298 55.343 54.840 0.342 0.000 0.844 35 L CB -0.663 41.523 42.059 0.212 0.000 0.970 35 L HN -0.140 8.090 8.230 0.000 0.000 0.457 36 Y N 1.148 121.497 120.300 0.081 0.000 2.151 36 Y HA -0.269 4.282 4.550 0.002 0.000 0.284 36 Y C 2.383 178.326 175.900 0.072 0.000 1.166 36 Y CA 1.782 59.919 58.100 0.062 0.000 1.163 36 Y CB -0.371 38.092 38.460 0.004 0.000 0.974 36 Y HN 0.141 8.421 8.280 0.000 0.000 0.511 37 G N -1.099 107.768 108.800 0.112 0.000 2.469 37 G HA2 -0.330 3.631 3.960 0.002 0.000 0.219 37 G HA3 -0.330 3.631 3.960 0.002 0.000 0.219 37 G C 1.241 176.064 174.900 -0.127 0.000 1.150 37 G CA 1.371 46.424 45.100 -0.079 0.000 0.763 37 G HN 0.524 8.814 8.290 0.000 0.000 0.561 38 Y N -0.752 119.601 120.300 0.087 0.000 2.293 38 Y HA 0.105 4.656 4.550 0.002 0.000 0.291 38 Y C 2.328 178.249 175.900 0.034 0.000 1.137 38 Y CA 0.614 58.745 58.100 0.052 0.000 1.202 38 Y CB -0.678 37.813 38.460 0.052 0.000 0.990 38 Y HN 0.220 8.500 8.280 0.000 0.000 0.537 39 F N 0.522 120.489 119.950 0.027 0.000 2.060 39 F HA -0.109 4.420 4.527 0.002 0.000 0.295 39 F C 2.444 178.158 175.800 -0.143 0.000 1.120 39 F CA 1.381 59.324 58.000 -0.096 0.000 1.205 39 F CB -0.654 38.213 39.000 -0.222 0.000 0.986 39 F HN -0.039 8.261 8.300 0.000 0.000 0.470 40 A N 0.273 123.098 122.820 0.009 0.000 2.024 40 A HA -0.129 4.193 4.320 0.002 0.000 0.220 40 A C 2.261 179.818 177.584 -0.045 0.000 1.164 40 A CA 1.643 53.665 52.037 -0.024 0.000 0.643 40 A CB -1.522 17.513 19.000 0.059 0.000 0.806 40 A HN 0.520 8.670 8.150 0.000 0.000 0.451 41 A N -0.785 122.012 122.820 -0.039 0.000 2.015 41 A HA 0.111 4.432 4.320 0.002 0.000 0.219 41 A C 1.825 179.368 177.584 -0.068 0.000 1.163 41 A CA 1.859 53.876 52.037 -0.033 0.000 0.646 41 A CB -0.348 18.650 19.000 -0.003 0.000 0.806 41 A HN 0.722 8.872 8.150 0.000 0.000 0.448 42 V N -2.296 117.535 119.914 -0.138 0.000 3.604 42 V HA 0.398 4.520 4.120 0.002 0.000 0.277 42 V C 1.178 177.132 176.094 -0.234 0.000 1.399 42 V CA -0.076 62.126 62.300 -0.164 0.000 1.034 42 V CB -0.952 30.773 31.823 -0.162 0.000 0.824 42 V HN 0.497 8.687 8.190 0.000 0.000 0.439 43 A N 1.426 124.046 122.820 -0.334 0.000 2.462 43 A HA 0.609 4.930 4.320 0.002 0.000 0.243 43 A C 0.961 178.457 177.584 -0.146 0.000 1.076 43 A CA 0.630 52.462 52.037 -0.342 0.000 0.773 43 A CB -0.037 18.714 19.000 -0.414 0.000 1.010 43 A HN 0.497 8.647 8.150 0.000 0.000 0.493 44 G N -0.185 108.552 108.800 -0.105 0.000 2.653 44 G HA2 0.360 4.321 3.960 0.002 0.000 0.265 44 G HA3 0.360 4.321 3.960 0.002 0.000 0.265 44 G C 0.332 175.225 174.900 -0.013 0.000 1.237 44 G CA -0.475 44.597 45.100 -0.047 0.000 0.946 44 G HN 0.799 9.089 8.290 0.000 0.000 0.522 45 Q N -0.603 119.197 119.800 0.000 0.000 2.476 45 Q HA 0.014 4.355 4.340 0.002 0.000 0.215 45 Q C 0.131 176.148 176.000 0.028 0.000 0.966 45 Q CA 0.462 56.275 55.803 0.017 0.000 0.976 45 Q CB 0.141 28.887 28.738 0.013 0.000 0.988 45 Q HN 0.516 8.786 8.270 0.000 0.000 0.526 46 D N -1.351 119.068 120.400 0.031 0.000 2.474 46 D HA 0.129 4.770 4.640 0.002 0.000 0.213 46 D C 0.789 177.132 176.300 0.072 0.000 1.120 46 D CA 0.504 54.529 54.000 0.042 0.000 0.836 46 D CB 0.958 41.776 40.800 0.030 0.000 1.019 46 D HN 0.239 8.609 8.370 0.000 0.000 0.507 47 G N 0.879 109.738 108.800 0.099 0.000 2.160 47 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 47 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 47 G C 0.101 175.173 174.900 0.288 0.000 1.022 47 G CA 0.041 45.259 45.100 0.197 0.000 0.741 47 G HN 0.278 8.568 8.290 0.000 0.000 0.508 48 Q N -0.474 119.420 119.800 0.157 0.000 2.372 48 Q HA 0.737 5.078 4.340 0.002 0.000 0.273 48 Q C 0.100 176.081 176.000 -0.031 0.000 1.078 48 Q CA -0.855 55.032 55.803 0.141 0.000 0.806 48 Q CB 1.857 30.644 28.738 0.083 0.000 1.332 48 Q HN 0.824 9.094 8.270 0.000 0.000 0.435 49 I N -0.541 119.992 120.570 -0.062 0.000 2.603 49 I HA 0.713 4.884 4.170 0.002 0.000 0.300 49 I C -0.466 175.613 176.117 -0.065 0.000 1.017 49 I CA -0.926 60.270 61.300 -0.173 0.000 1.098 49 I CB 1.758 39.541 38.000 -0.361 0.000 1.279 49 I HN 0.558 8.768 8.210 0.000 0.000 0.437 50 D N 4.609 124.967 120.400 -0.069 0.000 2.529 50 D HA 0.380 5.021 4.640 0.002 0.000 0.273 50 D C 0.992 177.269 176.300 -0.038 0.000 1.197 50 D CA -0.322 53.656 54.000 -0.037 0.000 1.070 50 D CB 1.513 42.294 40.800 -0.031 0.000 1.134 50 D HN 0.664 9.034 8.370 0.000 0.000 0.590 51 A N -0.019 122.787 122.820 -0.024 0.000 1.902 51 A HA -0.229 4.092 4.320 0.002 0.000 0.217 51 A C 1.829 179.396 177.584 -0.027 0.000 1.181 51 A CA 2.362 54.387 52.037 -0.020 0.000 0.623 51 A CB -1.108 17.884 19.000 -0.013 0.000 0.818 51 A HN 0.779 8.929 8.150 0.000 0.000 0.443 52 D N -0.673 119.709 120.400 -0.030 0.000 2.123 52 D HA -0.174 4.467 4.640 0.002 0.000 0.196 52 D C 1.882 178.156 176.300 -0.043 0.000 0.992 52 D CA 1.754 55.736 54.000 -0.031 0.000 0.833 52 D CB -0.118 40.665 40.800 -0.028 0.000 0.954 52 D HN 0.637 9.007 8.370 0.000 0.000 0.455 53 E N -0.690 119.474 120.200 -0.060 0.000 2.107 53 E HA -0.107 4.244 4.350 0.002 0.000 0.191 53 E C 2.016 178.564 176.600 -0.087 0.000 0.982 53 E CA 0.382 56.729 56.400 -0.088 0.000 0.809 53 E CB -0.089 29.532 29.700 -0.132 0.000 0.756 53 E HN 0.266 8.626 8.360 0.000 0.000 0.459 54 L N 1.425 122.606 121.223 -0.070 0.000 2.131 54 L HA -0.228 4.114 4.340 0.002 0.000 0.210 54 L C 2.321 179.170 176.870 -0.035 0.000 1.092 54 L CA 1.750 56.562 54.840 -0.046 0.000 0.759 54 L CB -0.337 41.709 42.059 -0.021 0.000 0.903 54 L HN 0.099 8.329 8.230 0.000 0.000 0.435 55 Q N -0.551 119.228 119.800 -0.034 0.000 2.030 55 Q HA -0.255 4.086 4.340 0.002 0.000 0.204 55 Q C 2.375 178.356 176.000 -0.031 0.000 0.986 55 Q CA 2.119 57.904 55.803 -0.030 0.000 0.843 55 Q CB -0.090 28.633 28.738 -0.025 0.000 0.904 55 Q HN 0.500 8.770 8.270 0.000 0.000 0.420 56 R N -0.590 119.892 120.500 -0.030 0.000 2.115 56 R HA -0.103 4.238 4.340 0.002 0.000 0.230 56 R C 2.604 178.893 176.300 -0.018 0.000 1.111 56 R CA 1.091 57.177 56.100 -0.022 0.000 0.976 56 R CB -0.545 29.743 30.300 -0.021 0.000 0.870 56 R HN 0.388 8.658 8.270 0.000 0.000 0.445 57 C N 0.720 120.004 119.300 -0.027 0.000 2.446 57 C HA -0.001 4.461 4.460 0.002 0.000 0.277 57 C C 2.426 177.394 174.990 -0.036 0.000 1.275 57 C CA 0.608 59.621 59.018 -0.008 0.000 1.727 57 C CB -0.870 26.854 27.740 -0.026 0.000 2.010 57 C HN 0.457 8.687 8.230 0.000 0.000 0.486 58 L N 0.232 121.426 121.223 -0.049 0.000 2.156 58 L HA -0.088 4.253 4.340 0.002 0.000 0.208 58 L C 2.731 179.535 176.870 -0.110 0.000 1.095 58 L CA 1.883 56.676 54.840 -0.079 0.000 0.770 58 L CB -0.663 41.364 42.059 -0.054 0.000 0.914 58 L HN 0.399 8.629 8.230 0.000 0.000 0.439 59 T N -1.177 113.329 114.554 -0.080 0.000 2.708 59 T HA -0.238 4.113 4.350 0.002 0.000 0.266 59 T C 1.837 176.479 174.700 -0.096 0.000 1.037 59 T CA 1.227 63.282 62.100 -0.075 0.000 1.146 59 T CB -0.175 68.669 68.868 -0.041 0.000 0.865 59 T HN 0.353 8.593 8.240 0.000 0.000 0.435 60 Q N 1.004 120.752 119.800 -0.086 0.000 2.124 60 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 60 Q C 2.676 178.431 176.000 -0.409 0.000 0.977 60 Q CA 1.628 57.385 55.803 -0.076 0.000 0.850 60 Q CB -0.227 28.581 28.738 0.116 0.000 0.901 60 Q HN 0.662 8.932 8.270 0.000 0.000 0.429 61 S N -1.311 114.000 115.700 -0.649 0.000 2.481 61 S HA 0.046 4.518 4.470 0.002 0.000 0.231 61 S C 1.349 175.651 174.600 -0.497 0.000 0.996 61 S CA 0.701 58.282 58.200 -1.032 0.000 0.942 61 S CB 0.377 63.201 63.200 -0.628 0.000 0.768 61 S HN 0.507 8.817 8.310 0.000 0.000 0.520 62 G N 0.524 109.154 108.800 -0.283 0.000 2.147 62 G HA2 -0.077 3.884 3.960 0.002 0.000 0.128 62 G HA3 -0.077 3.884 3.960 0.002 0.000 0.128 62 G C -0.244 174.583 174.900 -0.121 0.000 1.026 62 G CA -0.206 44.797 45.100 -0.161 0.000 0.693 62 G HN 0.541 8.831 8.290 0.000 0.000 0.499 63 I N 1.213 121.710 120.570 -0.122 0.000 2.448 63 I HA 0.634 4.805 4.170 0.002 0.000 0.281 63 I C 0.504 176.564 176.117 -0.095 0.000 1.027 63 I CA -0.818 60.423 61.300 -0.099 0.000 1.111 63 I CB 1.649 39.598 38.000 -0.084 0.000 1.236 63 I HN 0.250 8.460 8.210 0.000 0.000 0.452 64 A N 3.758 126.514 122.820 -0.106 0.000 2.293 64 A HA 0.672 4.993 4.320 0.002 0.000 0.302 64 A C 1.253 178.765 177.584 -0.119 0.000 1.119 64 A CA -0.068 51.903 52.037 -0.111 0.000 0.823 64 A CB 0.956 19.875 19.000 -0.134 0.000 1.097 64 A HN 0.873 9.023 8.150 0.000 0.000 0.491 65 G N 0.055 108.795 108.800 -0.100 0.000 2.464 65 G HA2 0.420 4.381 3.960 0.002 0.000 0.217 65 G HA3 0.420 4.381 3.960 0.002 0.000 0.217 65 G C 0.704 175.533 174.900 -0.119 0.000 1.138 65 G CA 1.139 46.185 45.100 -0.090 0.000 0.793 65 G HN 1.709 9.999 8.290 0.000 0.000 0.539 66 G N -1.933 106.767 108.800 -0.166 0.000 2.325 66 G HA2 0.414 4.375 3.960 0.002 0.000 0.295 66 G HA3 0.414 4.375 3.960 0.002 0.000 0.295 66 G C -1.755 172.978 174.900 -0.278 0.000 1.274 66 G CA -1.099 43.859 45.100 -0.237 0.000 0.857 66 G HN 0.020 8.310 8.290 0.000 0.000 0.499 67 Y N 1.184 121.470 120.300 -0.023 0.000 2.334 67 Y HA 0.532 5.083 4.550 0.002 0.000 0.328 67 Y C 0.923 176.805 175.900 -0.029 0.000 1.130 67 Y CA -0.473 57.605 58.100 -0.036 0.000 1.163 67 Y CB 1.765 40.203 38.460 -0.036 0.000 1.207 67 Y HN 0.582 8.862 8.280 0.000 0.000 0.471 68 K N 2.445 122.922 120.400 0.129 0.000 2.203 68 K HA 0.721 5.042 4.320 0.002 0.000 0.251 68 K C -2.913 173.696 176.600 0.014 0.000 0.944 68 K CA -1.955 54.368 56.287 0.060 0.000 0.829 68 K CB 1.067 33.587 32.500 0.033 0.000 1.125 68 K HN 0.271 8.521 8.250 0.000 0.000 0.430 69 P HA 0.147 4.567 4.420 0.000 0.000 0.274 69 P C -0.862 176.443 177.300 0.008 0.000 1.256 69 P CA -0.451 62.671 63.100 0.036 0.000 0.795 69 P CB 0.239 32.002 31.700 0.105 0.000 1.038 70 F N 0.504 120.498 119.950 0.073 0.000 2.595 70 F HA -0.008 4.520 4.527 0.002 0.000 0.359 70 F C 1.601 177.428 175.800 0.045 0.000 1.147 70 F CA 0.248 58.279 58.000 0.052 0.000 1.341 70 F CB -0.068 38.953 39.000 0.034 0.000 1.104 70 F HN 0.191 8.491 8.300 0.000 0.000 0.603 71 N N 2.140 120.979 118.700 0.231 0.000 2.395 71 N HA -0.076 4.665 4.740 0.002 0.000 0.246 71 N C 1.051 176.641 175.510 0.133 0.000 1.246 71 N CA -0.170 52.967 53.050 0.145 0.000 0.879 71 N CB 0.412 38.968 38.487 0.115 0.000 1.098 71 N HN 0.575 8.955 8.380 0.000 0.000 0.444 72 L N 2.204 123.482 121.223 0.092 0.000 2.079 72 L HA -0.176 4.165 4.340 0.002 0.000 0.210 72 L C 2.033 178.935 176.870 0.053 0.000 1.081 72 L CA 1.815 56.697 54.840 0.070 0.000 0.752 72 L CB -0.582 41.509 42.059 0.053 0.000 0.896 72 L HN 0.634 8.864 8.230 0.000 0.000 0.433 73 E N -0.908 119.323 120.200 0.051 0.000 2.058 73 E HA -0.197 4.154 4.350 0.002 0.000 0.194 73 E C 2.012 178.629 176.600 0.029 0.000 0.997 73 E CA 2.172 58.594 56.400 0.037 0.000 0.801 73 E CB -0.466 29.258 29.700 0.041 0.000 0.746 73 E HN 0.530 8.890 8.360 0.000 0.000 0.450 74 T N -0.381 114.200 114.554 0.045 0.000 2.759 74 T HA -0.187 4.165 4.350 0.002 0.000 0.269 74 T C 2.094 176.757 174.700 -0.062 0.000 1.042 74 T CA 1.353 63.453 62.100 -0.000 0.000 1.140 74 T CB -0.684 68.222 68.868 0.063 0.000 0.864 74 T HN 0.284 8.524 8.240 0.000 0.000 0.455 75 C N 1.080 120.369 119.300 -0.019 0.000 2.446 75 C HA 0.053 4.514 4.460 0.002 0.000 0.277 75 C C 2.900 177.882 174.990 -0.014 0.000 1.275 75 C CA 0.198 59.199 59.018 -0.029 0.000 1.727 75 C CB -0.957 26.804 27.740 0.035 0.000 2.010 75 C HN 0.523 8.753 8.230 0.000 0.000 0.486 76 R N 0.472 120.973 120.500 0.002 0.000 2.105 76 R HA -0.092 4.250 4.340 0.002 0.000 0.239 76 R C 2.044 178.338 176.300 -0.010 0.000 1.135 76 R CA 1.248 57.349 56.100 0.001 0.000 0.967 76 R CB -0.365 29.939 30.300 0.006 0.000 0.861 76 R HN 0.539 8.809 8.270 0.000 0.000 0.442 77 L N -0.099 121.113 121.223 -0.020 0.000 2.056 77 L HA -0.172 4.170 4.340 0.002 0.000 0.207 77 L C 2.479 179.330 176.870 -0.031 0.000 1.078 77 L CA 1.285 56.110 54.840 -0.026 0.000 0.749 77 L CB -0.268 41.771 42.059 -0.034 0.000 0.901 77 L HN 0.225 8.455 8.230 0.000 0.000 0.433 78 M N -1.071 118.498 119.600 -0.053 0.000 2.117 78 M HA -0.199 4.282 4.480 0.002 0.000 0.262 78 M C 2.282 178.565 176.300 -0.028 0.000 1.065 78 M CA 1.448 56.711 55.300 -0.061 0.000 1.114 78 M CB -0.378 32.153 32.600 -0.115 0.000 1.361 78 M HN 0.060 8.350 8.290 0.000 0.000 0.408 79 V N -0.839 119.069 119.914 -0.011 0.000 2.343 79 V HA -0.259 3.863 4.120 0.002 0.000 0.247 79 V C 2.424 178.520 176.094 0.003 0.000 1.051 79 V CA 2.148 64.452 62.300 0.007 0.000 1.036 79 V CB -0.775 31.058 31.823 0.016 0.000 0.654 79 V HN 0.514 8.704 8.190 0.000 0.000 0.451 80 S N -0.855 114.843 115.700 -0.002 0.000 2.399 80 S HA -0.221 4.251 4.470 0.002 0.000 0.231 80 S C 2.002 176.604 174.600 0.003 0.000 1.022 80 S CA 1.981 60.180 58.200 -0.001 0.000 0.983 80 S CB -0.352 62.844 63.200 -0.007 0.000 0.803 80 S HN 0.555 8.865 8.310 0.000 0.000 0.480 81 M N 0.125 119.727 119.600 0.002 0.000 2.229 81 M HA 0.042 4.523 4.480 0.002 0.000 0.264 81 M C 0.956 177.259 176.300 0.006 0.000 1.063 81 M CA 1.503 56.810 55.300 0.012 0.000 1.114 81 M CB -0.003 32.607 32.600 0.018 0.000 1.387 81 M HN 0.346 8.636 8.290 0.000 0.000 0.420 82 L N -0.891 120.331 121.223 -0.003 0.000 2.766 82 L HA 0.198 4.540 4.340 0.002 0.000 0.242 82 L C 0.004 176.876 176.870 0.003 0.000 1.136 82 L CA -0.521 54.316 54.840 -0.006 0.000 0.933 82 L CB 0.066 42.115 42.059 -0.017 0.000 1.241 82 L HN 0.032 8.262 8.230 0.000 0.000 0.522 83 D N 1.113 121.517 120.400 0.007 0.000 2.338 83 D HA 0.069 4.711 4.640 0.002 0.000 0.255 83 D C 1.017 177.322 176.300 0.009 0.000 1.237 83 D CA 0.284 54.290 54.000 0.010 0.000 0.883 83 D CB 0.864 41.669 40.800 0.009 0.000 1.087 83 D HN 0.074 8.444 8.370 0.000 0.000 0.485 84 R N 2.057 122.563 120.500 0.009 0.000 2.290 84 R HA 0.068 4.409 4.340 0.002 0.000 0.197 84 R C 0.227 176.532 176.300 0.007 0.000 0.913 84 R CA 0.341 56.445 56.100 0.008 0.000 1.040 84 R CB 0.592 30.896 30.300 0.006 0.000 0.992 84 R HN 0.428 8.698 8.270 0.000 0.000 0.500 85 D N -0.295 120.110 120.400 0.008 0.000 2.760 85 D HA 0.046 4.687 4.640 0.002 0.000 0.314 85 D C 0.208 176.512 176.300 0.006 0.000 1.464 85 D CA -0.324 53.680 54.000 0.007 0.000 0.797 85 D CB 0.035 40.839 40.800 0.008 0.000 1.149 85 D HN -0.026 8.344 8.370 0.000 0.000 0.455 86 M N 0.882 120.486 119.600 0.006 0.000 2.333 86 M HA -0.270 4.211 4.480 0.002 0.000 0.199 86 M C 1.078 177.381 176.300 0.005 0.000 0.376 86 M CA 0.968 56.270 55.300 0.004 0.000 0.440 86 M CB -1.899 30.702 32.600 0.002 0.000 1.506 86 M HN 0.293 8.583 8.290 0.000 0.000 0.889 87 S N -1.177 114.527 115.700 0.007 0.000 2.414 87 S HA 0.267 4.739 4.470 0.002 0.000 0.227 87 S C 1.771 176.376 174.600 0.009 0.000 1.022 87 S CA 0.962 59.167 58.200 0.009 0.000 0.958 87 S CB 0.438 63.645 63.200 0.012 0.000 0.797 87 S HN 1.316 9.626 8.310 0.000 0.000 0.493 88 G N 1.239 110.045 108.800 0.009 0.000 2.162 88 G HA2 -0.239 3.722 3.960 0.002 0.000 0.260 88 G HA3 -0.239 3.722 3.960 0.002 0.000 0.260 88 G C 0.223 175.132 174.900 0.014 0.000 0.976 88 G CA 0.723 45.829 45.100 0.009 0.000 0.655 88 G HN 1.309 9.599 8.290 0.000 0.000 0.533 89 T N -2.871 111.694 114.554 0.018 0.000 2.887 89 T HA 0.778 5.129 4.350 0.002 0.000 0.292 89 T C -0.316 174.404 174.700 0.033 0.000 1.087 89 T CA -0.423 61.691 62.100 0.024 0.000 1.009 89 T CB 2.588 71.469 68.868 0.021 0.000 1.203 89 T HN 0.671 8.911 8.240 0.000 0.000 0.518 90 M N 1.231 120.859 119.600 0.046 0.000 2.395 90 M HA 0.613 5.095 4.480 0.002 0.000 0.307 90 M C 0.135 176.481 176.300 0.077 0.000 1.091 90 M CA -0.438 54.901 55.300 0.065 0.000 0.919 90 M CB 1.731 34.387 32.600 0.093 0.000 1.662 90 M HN 1.056 9.346 8.290 0.000 0.000 0.440 91 G N 1.598 110.448 108.800 0.084 0.000 2.557 91 G HA2 0.249 4.210 3.960 0.002 0.000 0.292 91 G HA3 0.249 4.210 3.960 0.002 0.000 0.292 91 G C -0.183 174.821 174.900 0.174 0.000 1.237 91 G CA -0.452 44.715 45.100 0.111 0.000 0.978 91 G HN 0.836 9.126 8.290 0.000 0.000 0.498 92 F N 0.318 120.299 119.950 0.052 0.000 2.163 92 F HA -0.051 4.477 4.527 0.002 0.000 0.297 92 F C 2.381 178.261 175.800 0.134 0.000 1.094 92 F CA 1.400 59.453 58.000 0.087 0.000 1.290 92 F CB -0.027 38.989 39.000 0.027 0.000 1.017 92 F HN 0.307 8.607 8.300 0.000 0.000 0.483 93 N N 0.904 119.612 118.700 0.012 0.000 2.104 93 N HA -0.186 4.556 4.740 0.002 0.000 0.190 93 N C 1.640 177.082 175.510 -0.113 0.000 1.024 93 N CA 1.810 54.805 53.050 -0.092 0.000 0.853 93 N CB -0.548 37.947 38.487 0.013 0.000 1.008 93 N HN 0.377 8.757 8.380 0.000 0.000 0.424 94 E N 0.056 120.237 120.200 -0.032 0.000 2.106 94 E HA -0.080 4.271 4.350 0.002 0.000 0.192 94 E C 1.629 178.209 176.600 -0.033 0.000 0.984 94 E CA 0.448 56.833 56.400 -0.025 0.000 0.806 94 E CB -0.367 29.343 29.700 0.017 0.000 0.750 94 E HN 0.352 8.712 8.360 0.000 0.000 0.458 95 F N 1.564 121.426 119.950 -0.147 0.000 2.134 95 F HA -0.247 4.281 4.527 0.002 0.000 0.299 95 F C 2.195 177.886 175.800 -0.182 0.000 1.097 95 F CA 1.388 59.309 58.000 -0.132 0.000 1.264 95 F CB -0.081 38.865 39.000 -0.090 0.000 1.001 95 F HN -0.208 8.092 8.300 0.000 0.000 0.479 96 K N 0.024 120.212 120.400 -0.354 0.000 2.097 96 K HA -0.222 4.099 4.320 0.002 0.000 0.206 96 K C 2.034 178.483 176.600 -0.252 0.000 1.049 96 K CA 1.555 57.603 56.287 -0.397 0.000 0.933 96 K CB -0.678 31.536 32.500 -0.477 0.000 0.717 96 K HN 0.653 8.903 8.250 0.000 0.000 0.442 97 E N 0.148 120.220 120.200 -0.213 0.000 2.047 97 E HA -0.108 4.243 4.350 0.002 0.000 0.191 97 E C 2.094 178.569 176.600 -0.209 0.000 0.987 97 E CA 1.073 57.371 56.400 -0.171 0.000 0.799 97 E CB -0.103 29.515 29.700 -0.137 0.000 0.752 97 E HN 0.262 8.622 8.360 0.000 0.000 0.449 98 L N -0.033 121.045 121.223 -0.242 0.000 1.990 98 L HA -0.219 4.122 4.340 0.002 0.000 0.213 98 L C 2.239 178.921 176.870 -0.312 0.000 1.072 98 L CA 1.896 56.565 54.840 -0.285 0.000 0.755 98 L CB -0.489 41.408 42.059 -0.269 0.000 0.889 98 L HN 0.445 8.675 8.230 0.000 0.000 0.432 99 W N 0.242 121.222 121.300 -0.533 0.000 2.338 99 W HA -0.276 4.385 4.660 0.001 0.000 0.304 99 W C 2.523 178.867 176.519 -0.292 0.000 1.212 99 W CA 2.388 59.467 57.345 -0.444 0.000 1.264 99 W CB -0.153 28.986 29.460 -0.534 0.000 1.142 99 W HN 0.254 8.434 8.180 0.000 0.000 0.512 100 A N -0.744 122.107 122.820 0.051 0.000 1.898 100 A HA -0.173 4.148 4.320 0.002 0.000 0.216 100 A C 1.949 179.397 177.584 -0.226 0.000 1.181 100 A CA 2.103 54.136 52.037 -0.008 0.000 0.620 100 A CB -1.184 17.803 19.000 -0.022 0.000 0.819 100 A HN 0.144 8.294 8.150 0.000 0.000 0.442 101 V N 0.113 119.807 119.914 -0.366 0.000 2.343 101 V HA -0.239 3.883 4.120 0.002 0.000 0.247 101 V C 2.552 178.171 176.094 -0.792 0.000 1.051 101 V CA 1.875 63.773 62.300 -0.671 0.000 1.036 101 V CB -0.707 30.648 31.823 -0.781 0.000 0.654 101 V HN 0.556 8.746 8.190 0.000 0.000 0.451 102 L N 0.063 120.963 121.223 -0.539 0.000 2.056 102 L HA -0.151 4.190 4.340 0.002 0.000 0.207 102 L C 2.467 179.220 176.870 -0.195 0.000 1.078 102 L CA 1.718 56.367 54.840 -0.317 0.000 0.749 102 L CB -0.691 41.170 42.059 -0.331 0.000 0.901 102 L HN 0.380 8.610 8.230 0.000 0.000 0.433 103 N N 0.487 118.955 118.700 -0.386 0.000 2.223 103 N HA -0.134 4.607 4.740 0.002 0.000 0.185 103 N C 1.758 177.223 175.510 -0.076 0.000 1.016 103 N CA 1.461 54.319 53.050 -0.319 0.000 0.863 103 N CB -0.202 37.996 38.487 -0.481 0.000 0.983 103 N HN 0.261 8.641 8.380 0.000 0.000 0.429 104 G N -0.776 107.970 108.800 -0.091 0.000 2.404 104 G HA2 -0.190 3.771 3.960 0.002 0.000 0.215 104 G HA3 -0.190 3.771 3.960 0.002 0.000 0.215 104 G C 1.054 176.100 174.900 0.243 0.000 1.174 104 G CA 0.420 45.530 45.100 0.017 0.000 0.780 104 G HN 0.307 8.597 8.290 0.000 0.000 0.537 105 W N 0.882 122.260 121.300 0.129 0.000 2.402 105 W HA 0.161 4.822 4.660 0.001 0.000 0.286 105 W C 2.560 179.358 176.519 0.464 0.000 1.221 105 W CA 0.240 57.749 57.345 0.274 0.000 1.257 105 W CB -0.583 28.974 29.460 0.161 0.000 1.120 105 W HN 0.176 8.356 8.180 0.000 0.000 0.551 106 R N 0.669 121.509 120.500 0.567 0.000 2.066 106 R HA -0.191 4.150 4.340 0.002 0.000 0.232 106 R C 2.081 178.579 176.300 0.330 0.000 1.131 106 R CA 1.835 58.230 56.100 0.490 0.000 0.955 106 R CB -0.496 29.940 30.300 0.227 0.000 0.851 106 R HN 0.081 8.351 8.270 0.000 0.000 0.432 107 Q N -0.601 119.344 119.800 0.241 0.000 2.135 107 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 107 Q C 1.827 177.956 176.000 0.215 0.000 0.981 107 Q CA 2.087 57.995 55.803 0.174 0.000 0.856 107 Q CB -0.235 28.585 28.738 0.137 0.000 0.902 107 Q HN 0.469 8.739 8.270 0.000 0.000 0.425 108 H N -1.394 117.811 119.070 0.226 0.000 2.428 108 H HA -0.064 4.493 4.556 0.002 0.000 0.296 108 H C 1.388 176.811 175.328 0.158 0.000 1.062 108 H CA 1.460 57.630 56.048 0.204 0.000 1.350 108 H CB -0.204 29.727 29.762 0.281 0.000 1.403 108 H HN 0.380 8.660 8.280 0.000 0.000 0.533 109 F N 0.256 120.240 119.950 0.056 0.000 2.186 109 F HA -0.080 4.449 4.527 0.002 0.000 0.299 109 F C 1.858 177.552 175.800 -0.175 0.000 1.090 109 F CA 1.380 59.268 58.000 -0.187 0.000 1.307 109 F CB -0.154 38.768 39.000 -0.131 0.000 1.019 109 F HN 0.150 8.450 8.300 0.000 0.000 0.489 110 I N -0.098 120.473 120.570 0.000 0.000 2.439 110 I HA -0.236 3.936 4.170 0.002 0.000 0.251 110 I C 2.498 178.517 176.117 -0.164 0.000 1.139 110 I CA 1.249 62.495 61.300 -0.089 0.000 1.438 110 I CB -0.679 37.317 38.000 -0.007 0.000 1.085 110 I HN 0.241 8.451 8.210 0.000 0.000 0.427 111 S N 0.700 116.306 115.700 -0.158 0.000 2.481 111 S HA 0.021 4.492 4.470 0.002 0.000 0.231 111 S C 1.780 176.239 174.600 -0.235 0.000 0.996 111 S CA 0.631 58.732 58.200 -0.165 0.000 0.942 111 S CB -0.368 62.755 63.200 -0.128 0.000 0.768 111 S HN 0.447 8.757 8.310 0.000 0.000 0.520 112 L N 0.375 121.391 121.223 -0.345 0.000 2.408 112 L HA 0.210 4.551 4.340 0.002 0.000 0.215 112 L C 2.444 179.104 176.870 -0.350 0.000 1.081 112 L CA 0.711 55.343 54.840 -0.348 0.000 0.840 112 L CB -0.299 41.511 42.059 -0.415 0.000 1.002 112 L HN 0.215 8.445 8.230 0.000 0.000 0.468 113 D N 0.643 120.775 120.400 -0.447 0.000 2.084 113 D HA -0.177 4.464 4.640 0.002 0.000 0.196 113 D C 1.165 177.338 176.300 -0.211 0.000 0.985 113 D CA 1.937 55.701 54.000 -0.394 0.000 0.826 113 D CB 0.009 40.544 40.800 -0.442 0.000 0.978 113 D HN 0.300 8.669 8.370 0.000 0.000 0.456 114 T N -1.897 112.557 114.554 -0.166 0.000 3.799 114 T HA -0.294 4.058 4.350 0.002 0.000 0.358 114 T C 0.345 175.000 174.700 -0.076 0.000 0.759 114 T CA 1.287 63.325 62.100 -0.103 0.000 1.869 114 T CB -1.818 66.995 68.868 -0.091 0.000 1.837 114 T HN 0.341 8.581 8.240 0.000 0.000 0.762 115 D N 0.436 120.791 120.400 -0.075 0.000 2.520 115 D HA 0.079 4.720 4.640 0.002 0.000 0.386 115 D C 0.996 177.273 176.300 -0.037 0.000 1.267 115 D CA 0.523 54.495 54.000 -0.048 0.000 0.958 115 D CB 0.214 40.987 40.800 -0.044 0.000 1.462 115 D HN 0.670 9.040 8.370 0.000 0.000 0.438 116 R N -0.163 120.311 120.500 -0.042 0.000 3.973 116 R HA -0.279 4.062 4.340 0.002 0.000 0.322 116 R C 0.806 177.103 176.300 -0.004 0.000 1.238 116 R CA 1.951 58.039 56.100 -0.021 0.000 0.937 116 R CB -3.316 26.974 30.300 -0.017 0.000 1.340 116 R HN 0.183 8.453 8.270 0.000 0.000 0.552 117 S N -1.150 114.547 115.700 -0.004 0.000 2.489 117 S HA 0.190 4.661 4.470 0.002 0.000 0.228 117 S C 1.788 176.425 174.600 0.062 0.000 0.995 117 S CA 0.492 58.701 58.200 0.015 0.000 0.934 117 S CB 0.030 63.237 63.200 0.012 0.000 0.771 117 S HN 1.610 9.920 8.310 0.000 0.000 0.522 118 G N 0.598 109.467 108.800 0.115 0.000 2.143 118 G HA2 -0.201 3.760 3.960 0.002 0.000 0.248 118 G HA3 -0.201 3.760 3.960 0.002 0.000 0.248 118 G C 0.057 175.181 174.900 0.372 0.000 0.991 118 G CA 0.353 45.614 45.100 0.269 0.000 0.689 118 G HN 0.838 9.128 8.290 0.000 0.000 0.522 119 T N -1.078 113.618 114.554 0.238 0.000 2.893 119 T HA 0.701 5.052 4.350 0.002 0.000 0.293 119 T C -0.604 174.140 174.700 0.073 0.000 1.027 119 T CA -0.605 61.623 62.100 0.213 0.000 0.988 119 T CB 3.132 72.075 68.868 0.125 0.000 1.043 119 T HN 0.674 8.914 8.240 0.000 0.000 0.461 120 V N 2.691 122.662 119.914 0.094 0.000 2.841 120 V HA 0.436 4.558 4.120 0.002 0.000 0.310 120 V C -0.987 175.126 176.094 0.033 0.000 1.090 120 V CA -1.040 61.239 62.300 -0.036 0.000 0.930 120 V CB 2.301 34.016 31.823 -0.181 0.000 1.014 120 V HN 1.085 9.275 8.190 0.000 0.000 0.425 121 D N 4.305 124.704 120.400 -0.001 0.000 2.264 121 D HA 0.260 4.902 4.640 0.002 0.000 0.249 121 D C -2.115 174.205 176.300 0.034 0.000 1.070 121 D CA -1.741 52.273 54.000 0.022 0.000 0.912 121 D CB 1.709 42.513 40.800 0.006 0.000 1.193 121 D HN 0.144 8.514 8.370 0.000 0.000 0.427 122 P HA -0.262 4.158 4.420 0.000 0.000 0.218 122 P C 1.502 178.823 177.300 0.036 0.000 1.152 122 P CA 1.755 64.883 63.100 0.047 0.000 0.857 122 P CB 0.119 31.842 31.700 0.039 0.000 0.787 123 Q N -0.084 119.731 119.800 0.024 0.000 2.084 123 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 123 Q C 1.911 177.924 176.000 0.023 0.000 0.978 123 Q CA 1.745 57.559 55.803 0.018 0.000 0.844 123 Q CB -0.193 28.550 28.738 0.009 0.000 0.898 123 Q HN 0.155 8.425 8.270 0.000 0.000 0.426 124 E N 0.115 120.323 120.200 0.013 0.000 2.418 124 E HA -0.106 4.245 4.350 0.002 0.000 0.197 124 E C 1.622 178.261 176.600 0.065 0.000 1.026 124 E CA 0.642 57.046 56.400 0.006 0.000 0.862 124 E CB -0.179 29.484 29.700 -0.061 0.000 0.799 124 E HN 0.425 8.785 8.360 0.000 0.000 0.518 125 L N 0.507 121.782 121.223 0.087 0.000 2.127 125 L HA 0.072 4.413 4.340 0.002 0.000 0.203 125 L C 2.423 179.342 176.870 0.082 0.000 1.080 125 L CA 1.937 56.857 54.840 0.134 0.000 0.768 125 L CB -0.479 41.646 42.059 0.110 0.000 0.924 125 L HN 0.138 8.368 8.230 0.000 0.000 0.444 126 Q N -0.363 119.467 119.800 0.049 0.000 2.135 126 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 126 Q C 2.066 178.101 176.000 0.059 0.000 0.981 126 Q CA 1.941 57.764 55.803 0.034 0.000 0.856 126 Q CB 0.023 28.776 28.738 0.025 0.000 0.902 126 Q HN 0.535 8.805 8.270 0.000 0.000 0.425 127 K N -0.396 120.051 120.400 0.078 0.000 2.097 127 K HA -0.079 4.242 4.320 0.002 0.000 0.205 127 K C 2.004 178.703 176.600 0.165 0.000 1.050 127 K CA 1.038 57.387 56.287 0.103 0.000 0.938 127 K CB -0.080 32.474 32.500 0.091 0.000 0.718 127 K HN 0.197 8.447 8.250 0.000 0.000 0.442 128 A N 1.246 124.198 122.820 0.220 0.000 1.929 128 A HA -0.064 4.258 4.320 0.002 0.000 0.216 128 A C 2.079 179.732 177.584 0.115 0.000 1.176 128 A CA 1.040 53.262 52.037 0.309 0.000 0.628 128 A CB -0.479 18.811 19.000 0.483 0.000 0.816 128 A HN 0.125 8.275 8.150 0.000 0.000 0.444 129 L N -0.667 120.604 121.223 0.079 0.000 2.109 129 L HA -0.120 4.221 4.340 0.002 0.000 0.207 129 L C 2.702 179.689 176.870 0.195 0.000 1.086 129 L CA 1.598 56.498 54.840 0.100 0.000 0.760 129 L CB -0.895 41.138 42.059 -0.044 0.000 0.910 129 L HN 0.321 8.551 8.230 0.000 0.000 0.437 130 T N -1.172 113.452 114.554 0.117 0.000 2.746 130 T HA -0.169 4.182 4.350 0.002 0.000 0.267 130 T C 1.883 176.614 174.700 0.052 0.000 1.039 130 T CA 1.905 64.059 62.100 0.089 0.000 1.142 130 T CB -0.383 68.525 68.868 0.067 0.000 0.866 130 T HN 0.363 8.603 8.240 0.000 0.000 0.444 131 T N 2.285 116.862 114.554 0.038 0.000 2.788 131 T HA 0.037 4.388 4.350 0.002 0.000 0.268 131 T C 1.968 176.645 174.700 -0.038 0.000 1.044 131 T CA 0.999 63.092 62.100 -0.012 0.000 1.139 131 T CB -0.356 68.471 68.868 -0.070 0.000 0.867 131 T HN 0.345 8.585 8.240 0.000 0.000 0.454 132 M N 0.496 120.083 119.600 -0.021 0.000 2.476 132 M HA 0.169 4.651 4.480 0.002 0.000 0.262 132 M C 1.409 177.619 176.300 -0.150 0.000 1.079 132 M CA 0.856 56.143 55.300 -0.021 0.000 1.104 132 M CB 0.092 32.733 32.600 0.068 0.000 1.409 132 M HN 0.462 8.752 8.290 0.000 0.000 0.467 133 G N 0.927 109.639 108.800 -0.147 0.000 2.455 133 G HA2 -0.161 3.800 3.960 0.002 0.000 0.169 133 G HA3 -0.161 3.800 3.960 0.002 0.000 0.169 133 G C -0.782 173.892 174.900 -0.378 0.000 1.074 133 G CA -0.875 44.092 45.100 -0.222 0.000 0.796 133 G HN 0.256 8.546 8.290 0.000 0.000 0.489 134 F N 0.573 120.502 119.950 -0.034 0.000 2.449 134 F HA 0.526 5.054 4.527 0.002 0.000 0.342 134 F C 1.511 177.290 175.800 -0.034 0.000 1.127 134 F CA -1.302 56.672 58.000 -0.043 0.000 0.975 134 F CB 1.430 40.388 39.000 -0.070 0.000 1.146 134 F HN 0.212 8.512 8.300 0.000 0.000 0.444 135 R N 2.537 123.129 120.500 0.152 0.000 2.555 135 R HA 0.256 4.597 4.340 0.002 0.000 0.272 135 R C -0.611 175.727 176.300 0.064 0.000 1.089 135 R CA -0.321 55.826 56.100 0.078 0.000 1.126 135 R CB -0.427 29.898 30.300 0.042 0.000 1.250 135 R HN 0.393 8.663 8.270 0.000 0.000 0.551 136 L N 2.619 123.889 121.223 0.078 0.000 2.490 136 L HA -0.029 4.312 4.340 0.002 0.000 0.274 136 L C 0.720 177.594 176.870 0.006 0.000 1.201 136 L CA 0.650 55.500 54.840 0.018 0.000 0.869 136 L CB 0.992 43.033 42.059 -0.031 0.000 1.123 136 L HN 0.332 8.562 8.230 0.000 0.000 0.484 137 S N 3.404 119.100 115.700 -0.006 0.000 2.585 137 S HA 0.308 4.779 4.470 0.002 0.000 0.273 137 S C -1.777 172.819 174.600 -0.007 0.000 1.339 137 S CA -1.037 57.161 58.200 -0.004 0.000 1.028 137 S CB 0.674 63.870 63.200 -0.006 0.000 0.906 137 S HN 0.511 8.821 8.310 0.000 0.000 0.528 138 P HA -0.128 4.292 4.420 0.000 0.000 0.217 138 P C 1.233 178.530 177.300 -0.005 0.000 1.148 138 P CA 1.245 64.344 63.100 -0.002 0.000 0.828 138 P CB -0.017 31.685 31.700 0.002 0.000 0.783 139 Q N -0.507 119.290 119.800 -0.006 0.000 2.084 139 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 139 Q C 2.306 178.299 176.000 -0.012 0.000 0.978 139 Q CA 1.987 57.785 55.803 -0.007 0.000 0.844 139 Q CB -1.279 27.456 28.738 -0.006 0.000 0.898 139 Q HN 0.190 8.460 8.270 0.000 0.000 0.426 140 A N 0.028 122.836 122.820 -0.020 0.000 1.898 140 A HA -0.126 4.196 4.320 0.002 0.000 0.216 140 A C 2.322 179.885 177.584 -0.035 0.000 1.181 140 A CA 1.396 53.414 52.037 -0.032 0.000 0.620 140 A CB -0.771 18.201 19.000 -0.048 0.000 0.819 140 A HN 0.222 8.372 8.150 0.000 0.000 0.442 141 V N 1.204 121.098 119.914 -0.033 0.000 2.343 141 V HA -0.299 3.822 4.120 0.002 0.000 0.247 141 V C 2.444 178.533 176.094 -0.008 0.000 1.051 141 V CA 2.156 64.437 62.300 -0.031 0.000 1.036 141 V CB -1.080 30.730 31.823 -0.022 0.000 0.654 141 V HN 0.764 8.954 8.190 0.000 0.000 0.451 142 N N 0.101 118.799 118.700 -0.003 0.000 2.104 142 N HA -0.184 4.557 4.740 0.002 0.000 0.190 142 N C 1.934 177.449 175.510 0.008 0.000 1.024 142 N CA 1.824 54.877 53.050 0.004 0.000 0.853 142 N CB 0.022 38.510 38.487 0.002 0.000 1.008 142 N HN 0.470 8.850 8.380 0.000 0.000 0.424 143 S N 0.847 116.549 115.700 0.002 0.000 2.383 143 S HA -0.024 4.448 4.470 0.002 0.000 0.227 143 S C 2.037 176.651 174.600 0.023 0.000 1.026 143 S CA 0.629 58.830 58.200 0.003 0.000 0.981 143 S CB -0.111 63.086 63.200 -0.005 0.000 0.818 143 S HN 0.320 8.630 8.310 0.000 0.000 0.472 144 I N 1.727 122.323 120.570 0.043 0.000 2.226 144 I HA -0.215 3.956 4.170 0.002 0.000 0.245 144 I C 2.711 178.930 176.117 0.171 0.000 1.100 144 I CA 1.087 62.464 61.300 0.129 0.000 1.374 144 I CB -0.507 37.514 38.000 0.035 0.000 1.057 144 I HN 0.263 8.473 8.210 0.000 0.000 0.413 145 A N 0.840 123.711 122.820 0.084 0.000 1.908 145 A HA -0.243 4.078 4.320 0.002 0.000 0.218 145 A C 2.298 179.920 177.584 0.064 0.000 1.181 145 A CA 1.751 53.835 52.037 0.079 0.000 0.627 145 A CB -0.486 18.541 19.000 0.045 0.000 0.818 145 A HN 0.336 8.486 8.150 0.000 0.000 0.445 146 K N -1.176 119.241 120.400 0.029 0.000 2.211 146 K HA -0.034 4.287 4.320 0.002 0.000 0.203 146 K C 2.196 178.771 176.600 -0.041 0.000 1.050 146 K CA 0.773 57.059 56.287 -0.002 0.000 0.945 146 K CB -0.065 32.428 32.500 -0.012 0.000 0.732 146 K HN 0.213 8.463 8.250 0.000 0.000 0.451 147 R N -0.523 119.933 120.500 -0.074 0.000 2.127 147 R HA 0.009 4.351 4.340 0.002 0.000 0.217 147 R C 0.996 177.057 176.300 -0.399 0.000 1.074 147 R CA 1.188 57.122 56.100 -0.277 0.000 0.991 147 R CB 0.210 30.256 30.300 -0.424 0.000 0.895 147 R HN 0.303 8.573 8.270 0.000 0.000 0.450 148 Y N -0.632 119.662 120.300 -0.011 0.000 2.500 148 Y HA 0.154 4.706 4.550 0.002 0.000 0.246 148 Y C 0.435 176.346 175.900 0.019 0.000 1.146 148 Y CA -0.418 57.681 58.100 -0.001 0.000 1.230 148 Y CB 0.860 39.312 38.460 -0.012 0.000 1.214 148 Y HN -0.140 8.140 8.280 0.000 0.000 0.526 149 S N 0.390 116.164 115.700 0.123 0.000 2.478 149 S HA 0.594 5.066 4.470 0.002 0.000 0.312 149 S C -0.274 174.358 174.600 0.054 0.000 1.094 149 S CA -0.482 57.775 58.200 0.095 0.000 1.081 149 S CB 1.603 64.854 63.200 0.085 0.000 1.007 149 S HN 0.174 8.484 8.310 0.000 0.000 0.475 150 T N 0.727 115.314 114.554 0.055 0.000 2.841 150 T HA 0.556 4.908 4.350 0.002 0.000 0.285 150 T C 0.069 174.793 174.700 0.039 0.000 0.991 150 T CA -0.646 61.477 62.100 0.037 0.000 0.966 150 T CB 0.578 69.465 68.868 0.033 0.000 0.962 150 T HN 0.681 8.921 8.240 0.000 0.000 0.438 151 N N 1.074 119.792 118.700 0.029 0.000 2.936 151 N HA -0.123 4.618 4.740 0.002 0.000 0.236 151 N C 0.326 175.855 175.510 0.031 0.000 0.930 151 N CA 1.768 54.834 53.050 0.028 0.000 0.966 151 N CB -1.448 37.058 38.487 0.031 0.000 1.090 151 N HN 1.279 9.659 8.380 0.000 0.000 0.592 152 G N 0.176 108.996 108.800 0.034 0.000 3.829 152 G HA2 0.455 4.417 3.960 0.002 0.000 0.289 152 G HA3 0.455 4.417 3.960 0.002 0.000 0.289 152 G C -0.369 174.559 174.900 0.046 0.000 1.274 152 G CA -0.465 44.656 45.100 0.036 0.000 0.698 152 G HN 0.318 8.608 8.290 0.000 0.000 0.488 153 K N 0.224 120.659 120.400 0.059 0.000 2.466 153 K HA 0.792 5.113 4.320 0.002 0.000 0.260 153 K C -0.648 176.013 176.600 0.103 0.000 1.011 153 K CA -1.230 55.101 56.287 0.073 0.000 0.871 153 K CB 2.523 35.062 32.500 0.064 0.000 1.404 153 K HN 0.336 8.586 8.250 0.000 0.000 0.450 154 I N -1.184 119.466 120.570 0.133 0.000 2.412 154 I HA 0.369 4.540 4.170 0.002 0.000 0.296 154 I C 0.064 176.313 176.117 0.219 0.000 0.987 154 I CA -0.493 60.912 61.300 0.175 0.000 1.180 154 I CB 1.964 40.079 38.000 0.193 0.000 1.340 154 I HN 0.777 8.987 8.210 0.000 0.000 0.455 155 T N 1.780 116.450 114.554 0.193 0.000 2.828 155 T HA 0.206 4.557 4.350 0.002 0.000 0.290 155 T C 0.665 175.469 174.700 0.173 0.000 1.019 155 T CA -0.265 61.953 62.100 0.198 0.000 1.031 155 T CB 0.958 69.907 68.868 0.134 0.000 1.001 155 T HN 0.679 8.919 8.240 0.000 0.000 0.531 156 F N 0.758 120.634 119.950 -0.123 0.000 2.171 156 F HA -0.086 4.443 4.527 0.002 0.000 0.300 156 F C 2.182 177.897 175.800 -0.141 0.000 1.090 156 F CA 1.958 59.640 58.000 -0.531 0.000 1.293 156 F CB -0.454 38.071 39.000 -0.791 0.000 1.013 156 F HN 0.835 9.135 8.300 0.000 0.000 0.486 157 D N 0.157 120.490 120.400 -0.112 0.000 2.092 157 D HA -0.216 4.426 4.640 0.002 0.000 0.193 157 D C 1.543 177.823 176.300 -0.032 0.000 0.994 157 D CA 1.828 55.804 54.000 -0.040 0.000 0.828 157 D CB -0.228 40.603 40.800 0.052 0.000 0.963 157 D HN 0.297 8.667 8.370 0.000 0.000 0.450 158 D N -0.643 119.768 120.400 0.018 0.000 2.178 158 D HA -0.163 4.478 4.640 0.002 0.000 0.201 158 D C 1.843 178.025 176.300 -0.197 0.000 0.980 158 D CA 0.524 54.535 54.000 0.019 0.000 0.842 158 D CB -0.604 40.319 40.800 0.204 0.000 0.948 158 D HN 0.416 8.786 8.370 0.000 0.000 0.472 159 Y N 1.378 121.524 120.300 -0.256 0.000 2.145 159 Y HA -0.208 4.343 4.550 0.002 0.000 0.286 159 Y C 2.055 177.699 175.900 -0.426 0.000 1.145 159 Y CA 1.321 59.243 58.100 -0.297 0.000 1.148 159 Y CB -0.140 38.218 38.460 -0.171 0.000 0.981 159 Y HN -0.152 8.128 8.280 0.000 0.000 0.507 160 I N 0.618 120.916 120.570 -0.453 0.000 2.202 160 I HA -0.238 3.933 4.170 0.002 0.000 0.242 160 I C 2.724 178.605 176.117 -0.393 0.000 1.091 160 I CA 1.491 62.520 61.300 -0.453 0.000 1.368 160 I CB -2.017 35.794 38.000 -0.315 0.000 1.058 160 I HN 0.376 8.585 8.210 0.000 0.000 0.410 161 A N 0.025 122.670 122.820 -0.290 0.000 1.940 161 A HA -0.305 4.016 4.320 0.002 0.000 0.219 161 A C 2.668 180.028 177.584 -0.373 0.000 1.176 161 A CA 2.040 53.939 52.037 -0.230 0.000 0.631 161 A CB -1.336 17.620 19.000 -0.074 0.000 0.814 161 A HN 0.587 8.737 8.150 0.000 0.000 0.446 162 C N -1.253 117.663 119.300 -0.641 0.000 2.453 162 C HA -0.128 4.333 4.460 0.002 0.000 0.277 162 C C 2.887 177.501 174.990 -0.625 0.000 1.262 162 C CA 1.139 59.695 59.018 -0.770 0.000 1.718 162 C CB -1.715 25.445 27.740 -0.967 0.000 2.031 162 C HN 0.687 8.917 8.230 0.000 0.000 0.480 163 C N 0.443 119.284 119.300 -0.765 0.000 2.413 163 C HA -0.086 4.375 4.460 0.002 0.000 0.276 163 C C 2.705 177.385 174.990 -0.516 0.000 1.236 163 C CA 1.625 60.100 59.018 -0.905 0.000 1.735 163 C CB -1.329 25.412 27.740 -1.666 0.000 2.031 163 C HN 0.592 8.822 8.230 0.000 0.000 0.474 164 V N 0.919 120.653 119.914 -0.299 0.000 2.295 164 V HA -0.247 3.874 4.120 0.002 0.000 0.246 164 V C 2.499 178.563 176.094 -0.049 0.000 1.049 164 V CA 2.166 64.455 62.300 -0.019 0.000 1.024 164 V CB -0.697 31.119 31.823 -0.012 0.000 0.648 164 V HN 0.562 8.752 8.190 0.000 0.000 0.447 165 K N -0.314 120.011 120.400 -0.124 0.000 2.057 165 K HA -0.120 4.202 4.320 0.002 0.000 0.207 165 K C 2.171 178.719 176.600 -0.086 0.000 1.049 165 K CA 1.337 57.572 56.287 -0.087 0.000 0.931 165 K CB -0.170 32.281 32.500 -0.082 0.000 0.714 165 K HN 0.369 8.619 8.250 0.000 0.000 0.440 166 L N 0.343 121.459 121.223 -0.178 0.000 2.046 166 L HA -0.186 4.155 4.340 0.002 0.000 0.208 166 L C 2.797 179.710 176.870 0.072 0.000 1.077 166 L CA 1.319 56.042 54.840 -0.194 0.000 0.747 166 L CB -0.396 41.289 42.059 -0.623 0.000 0.896 166 L HN 0.261 8.491 8.230 0.000 0.000 0.432 167 R N 0.177 120.776 120.500 0.165 0.000 2.073 167 R HA -0.181 4.160 4.340 0.002 0.000 0.234 167 R C 2.288 178.680 176.300 0.153 0.000 1.134 167 R CA 1.576 57.831 56.100 0.257 0.000 0.952 167 R CB -0.240 30.231 30.300 0.284 0.000 0.850 167 R HN 0.333 8.603 8.270 0.000 0.000 0.433 168 A N 0.690 123.569 122.820 0.097 0.000 1.930 168 A HA -0.068 4.253 4.320 0.002 0.000 0.217 168 A C 2.153 179.784 177.584 0.079 0.000 1.175 168 A CA 0.996 53.076 52.037 0.071 0.000 0.627 168 A CB -0.358 18.665 19.000 0.038 0.000 0.815 168 A HN 0.350 8.500 8.150 0.000 0.000 0.443 169 L N -0.933 120.334 121.223 0.072 0.000 2.109 169 L HA -0.102 4.239 4.340 0.002 0.000 0.207 169 L C 2.706 179.674 176.870 0.164 0.000 1.086 169 L CA 1.539 56.434 54.840 0.091 0.000 0.760 169 L CB -0.694 41.388 42.059 0.038 0.000 0.910 169 L HN 0.319 8.549 8.230 0.000 0.000 0.437 170 T N -1.143 113.510 114.554 0.165 0.000 2.788 170 T HA -0.234 4.117 4.350 0.002 0.000 0.268 170 T C 1.450 176.281 174.700 0.219 0.000 1.044 170 T CA 1.776 64.000 62.100 0.207 0.000 1.139 170 T CB -0.244 68.769 68.868 0.242 0.000 0.867 170 T HN 0.344 8.584 8.240 0.000 0.000 0.454 171 D N 0.719 121.217 120.400 0.162 0.000 2.117 171 D HA -0.068 4.573 4.640 0.002 0.000 0.197 171 D C 2.271 178.652 176.300 0.135 0.000 0.987 171 D CA 1.131 55.206 54.000 0.125 0.000 0.829 171 D CB -0.147 40.705 40.800 0.088 0.000 0.961 171 D HN 0.191 8.561 8.370 0.000 0.000 0.460 172 S N -0.859 114.935 115.700 0.156 0.000 2.368 172 S HA -0.119 4.353 4.470 0.002 0.000 0.225 172 S C 1.630 176.365 174.600 0.224 0.000 1.030 172 S CA 0.702 59.003 58.200 0.168 0.000 0.999 172 S CB -0.507 62.797 63.200 0.174 0.000 0.844 172 S HN 0.389 8.699 8.310 0.000 0.000 0.459 173 F N 2.614 122.657 119.950 0.154 0.000 2.084 173 F HA -0.078 4.450 4.527 0.002 0.000 0.296 173 F C 2.457 178.301 175.800 0.074 0.000 1.111 173 F CA 1.569 59.668 58.000 0.166 0.000 1.224 173 F CB -0.262 38.845 39.000 0.179 0.000 0.991 173 F HN -0.012 8.288 8.300 0.000 0.000 0.471 174 R N 0.903 121.562 120.500 0.264 0.000 2.091 174 R HA -0.138 4.203 4.340 0.002 0.000 0.238 174 R C 2.209 178.505 176.300 -0.006 0.000 1.136 174 R CA 1.758 57.939 56.100 0.136 0.000 0.959 174 R CB -0.570 29.819 30.300 0.148 0.000 0.856 174 R HN 0.263 8.533 8.270 0.000 0.000 0.437 175 R N -0.604 119.893 120.500 -0.005 0.000 2.235 175 R HA 0.045 4.386 4.340 0.002 0.000 0.213 175 R C 1.915 178.155 176.300 -0.100 0.000 1.059 175 R CA 1.166 57.245 56.100 -0.036 0.000 0.997 175 R CB -0.009 30.287 30.300 -0.006 0.000 0.884 175 R HN 0.189 8.459 8.270 0.000 0.000 0.462 176 R N -0.109 120.280 120.500 -0.185 0.000 2.290 176 R HA 0.010 4.351 4.340 0.002 0.000 0.197 176 R C -0.020 176.077 176.300 -0.339 0.000 0.913 176 R CA 0.082 56.008 56.100 -0.291 0.000 1.040 176 R CB 0.269 30.300 30.300 -0.449 0.000 0.992 176 R HN -0.027 8.243 8.270 0.000 0.000 0.500 177 D N 1.709 121.913 120.400 -0.327 0.000 2.483 177 D HA 0.019 4.660 4.640 0.002 0.000 0.220 177 D C -0.720 175.498 176.300 -0.136 0.000 1.173 177 D CA 0.072 53.905 54.000 -0.278 0.000 0.964 177 D CB 0.484 41.135 40.800 -0.249 0.000 1.046 177 D HN -0.066 8.304 8.370 0.000 0.000 0.517 178 T N 2.300 116.778 114.554 -0.126 0.000 2.870 178 T HA 0.435 4.786 4.350 0.002 0.000 0.300 178 T C 1.116 175.786 174.700 -0.050 0.000 0.989 178 T CA 0.095 62.149 62.100 -0.078 0.000 1.139 178 T CB 1.260 70.083 68.868 -0.076 0.000 0.920 178 T HN 0.540 8.780 8.240 0.000 0.000 0.537 179 A N 3.429 126.229 122.820 -0.032 0.000 2.899 179 A HA -0.265 4.056 4.320 0.002 0.000 0.257 179 A C 0.913 178.494 177.584 -0.005 0.000 1.335 179 A CA 1.208 53.235 52.037 -0.017 0.000 0.924 179 A CB -2.573 16.417 19.000 -0.016 0.000 1.105 179 A HN 0.995 9.145 8.150 0.000 0.000 0.765 180 Q N -2.854 116.945 119.800 -0.002 0.000 2.463 180 Q HA -0.281 4.060 4.340 0.002 0.000 0.299 180 Q C 0.876 176.899 176.000 0.039 0.000 1.353 180 Q CA 0.995 56.813 55.803 0.024 0.000 0.828 180 Q CB -0.756 27.997 28.738 0.025 0.000 1.157 180 Q HN 0.860 9.130 8.270 0.000 0.000 0.436 181 Q N -1.287 118.533 119.800 0.033 0.000 2.389 181 Q HA 0.040 4.381 4.340 0.002 0.000 0.204 181 Q C 1.520 177.576 176.000 0.092 0.000 0.944 181 Q CA 1.251 57.081 55.803 0.045 0.000 0.908 181 Q CB 0.522 29.273 28.738 0.021 0.000 1.002 181 Q HN 0.729 8.999 8.270 0.000 0.000 0.493 182 G N 0.423 109.317 108.800 0.157 0.000 2.143 182 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 182 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 182 G C -0.019 175.103 174.900 0.370 0.000 0.991 182 G CA 0.414 45.679 45.100 0.277 0.000 0.689 182 G HN 0.207 8.497 8.290 0.000 0.000 0.522 183 V N -0.598 119.473 119.914 0.262 0.000 2.808 183 V HA 0.737 4.858 4.120 0.002 0.000 0.308 183 V C -0.255 175.840 176.094 0.001 0.000 1.099 183 V CA -0.855 61.584 62.300 0.231 0.000 0.920 183 V CB 2.362 34.257 31.823 0.121 0.000 1.014 183 V HN 0.392 8.582 8.190 0.000 0.000 0.425 184 V N 3.187 123.083 119.914 -0.030 0.000 2.638 184 V HA 0.490 4.611 4.120 0.002 0.000 0.306 184 V C -0.560 175.469 176.094 -0.108 0.000 1.052 184 V CA -0.864 61.268 62.300 -0.279 0.000 0.885 184 V CB 2.390 33.776 31.823 -0.730 0.000 0.999 184 V HN 0.857 9.047 8.190 0.000 0.000 0.424 185 N N 3.714 122.322 118.700 -0.152 0.000 2.406 185 N HA 0.383 5.124 4.740 0.002 0.000 0.251 185 N C -0.995 174.453 175.510 -0.104 0.000 1.069 185 N CA 0.125 53.139 53.050 -0.060 0.000 0.947 185 N CB 0.770 39.230 38.487 -0.045 0.000 1.111 185 N HN 0.536 8.916 8.380 0.000 0.000 0.497 186 F N 3.178 123.139 119.950 0.018 0.000 2.361 186 F HA 0.342 4.870 4.527 0.002 0.000 0.364 186 F C -1.398 174.434 175.800 0.054 0.000 1.120 186 F CA -1.746 56.286 58.000 0.053 0.000 1.102 186 F CB 1.106 40.164 39.000 0.095 0.000 1.183 186 F HN 0.283 8.583 8.300 0.000 0.000 0.476 187 P HA 0.010 4.430 4.420 0.000 0.000 0.272 187 P C 0.362 177.848 177.300 0.310 0.000 1.223 187 P CA -0.158 63.079 63.100 0.228 0.000 0.784 187 P CB 0.656 32.450 31.700 0.156 0.000 0.923 188 Y N 1.624 122.011 120.300 0.146 0.000 2.097 188 Y HA -0.325 4.226 4.550 0.002 0.000 0.282 188 Y C 2.146 178.171 175.900 0.207 0.000 1.152 188 Y CA 2.304 60.501 58.100 0.161 0.000 1.136 188 Y CB -0.391 38.123 38.460 0.090 0.000 0.975 188 Y HN 0.433 8.713 8.280 0.000 0.000 0.498 189 D N -0.436 119.987 120.400 0.039 0.000 2.149 189 D HA -0.226 4.415 4.640 0.002 0.000 0.198 189 D C 1.756 178.035 176.300 -0.035 0.000 0.990 189 D CA 1.738 55.699 54.000 -0.066 0.000 0.839 189 D CB -0.310 40.524 40.800 0.057 0.000 0.948 189 D HN 0.508 8.878 8.370 0.000 0.000 0.460 190 D N -1.354 119.101 120.400 0.092 0.000 2.149 190 D HA -0.153 4.488 4.640 0.002 0.000 0.201 190 D C 1.762 178.183 176.300 0.203 0.000 0.972 190 D CA 0.575 54.666 54.000 0.152 0.000 0.835 190 D CB -0.327 40.596 40.800 0.206 0.000 0.966 190 D HN 0.322 8.692 8.370 0.000 0.000 0.476 191 F N 0.636 120.621 119.950 0.059 0.000 2.075 191 F HA -0.143 4.386 4.527 0.002 0.000 0.297 191 F C 1.991 177.643 175.800 -0.248 0.000 1.113 191 F CA 1.189 59.061 58.000 -0.213 0.000 1.218 191 F CB -0.086 38.745 39.000 -0.281 0.000 0.984 191 F HN -0.075 8.225 8.300 0.000 0.000 0.472 192 I N 0.849 121.210 120.570 -0.348 0.000 2.113 192 I HA -0.323 3.848 4.170 0.002 0.000 0.238 192 I C 2.490 178.423 176.117 -0.307 0.000 1.070 192 I CA 1.790 62.834 61.300 -0.427 0.000 1.332 192 I CB -1.639 36.089 38.000 -0.453 0.000 1.044 192 I HN 0.371 8.581 8.210 0.000 0.000 0.402 193 Q N -0.040 119.643 119.800 -0.195 0.000 2.112 193 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 193 Q C 2.657 178.588 176.000 -0.114 0.000 0.987 193 Q CA 2.547 58.279 55.803 -0.118 0.000 0.858 193 Q CB -0.216 28.486 28.738 -0.059 0.000 0.905 193 Q HN 0.617 8.887 8.270 0.000 0.000 0.420 194 C N -0.505 118.725 119.300 -0.116 0.000 2.442 194 C HA -0.106 4.356 4.460 0.002 0.000 0.279 194 C C 2.655 177.543 174.990 -0.170 0.000 1.237 194 C CA 1.296 60.262 59.018 -0.087 0.000 1.722 194 C CB -1.081 26.669 27.740 0.016 0.000 2.056 194 C HN 0.639 8.870 8.230 0.000 0.000 0.469 195 V N -0.285 119.420 119.914 -0.349 0.000 2.591 195 V HA -0.045 4.076 4.120 0.002 0.000 0.249 195 V C 2.263 178.214 176.094 -0.238 0.000 1.053 195 V CA 1.736 63.826 62.300 -0.351 0.000 1.068 195 V CB -0.903 30.556 31.823 -0.606 0.000 0.689 195 V HN 0.473 8.663 8.190 0.000 0.000 0.462 196 M N 2.401 121.864 119.600 -0.228 0.000 2.229 196 M HA -0.078 4.403 4.480 0.002 0.000 0.264 196 M C 2.524 178.766 176.300 -0.096 0.000 1.063 196 M CA 2.196 57.409 55.300 -0.144 0.000 1.114 196 M CB -1.320 31.202 32.600 -0.129 0.000 1.387 196 M HN 0.794 9.084 8.290 0.000 0.000 0.420 197 S N -0.715 114.931 115.700 -0.090 0.000 2.406 197 S HA 0.038 4.509 4.470 0.002 0.000 0.228 197 S C 1.142 175.715 174.600 -0.045 0.000 1.020 197 S CA 0.053 58.220 58.200 -0.055 0.000 0.965 197 S CB -0.651 62.523 63.200 -0.043 0.000 0.798 197 S HN 0.191 8.501 8.310 0.000 0.000 0.488 198 V N 0.000 119.880 119.914 -0.057 0.000 2.409 198 V HA 0.000 4.121 4.120 0.002 0.000 0.244 198 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 198 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 198 V HN 0.000 8.190 8.190 0.000 0.000 0.556