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 2ksc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASLYEKLGGA AAVDLAVEKF YGKVLADERV NRFFVNTDMA KQKQHQKDFM DATA SEQUENCE TYAFGGTDRF PGRSMRAAHQ DLVENAGLTD VHFDAIAENL VLTLQELNVS DATA SEQUENCE QDLIDEVVTI VGSVQHRNDV LNR 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 2 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 S N -0.160 115.561 115.700 0.035 0.000 2.600 3 S HA 0.010 4.514 4.470 0.058 0.000 0.265 3 S C 1.373 175.986 174.600 0.022 0.000 1.325 3 S CA -0.375 57.867 58.200 0.070 0.000 1.002 3 S CB 1.349 64.642 63.200 0.156 0.000 0.921 3 S HN -0.634 7.700 8.310 0.039 0.000 0.554 4 L N 3.803 125.003 121.223 -0.038 0.000 2.013 4 L HA -0.332 3.846 4.340 -0.270 0.000 0.212 4 L C 1.464 178.171 176.870 -0.272 0.000 1.073 4 L CA 3.288 57.977 54.840 -0.250 0.000 0.753 4 L CB -0.303 41.520 42.059 -0.393 0.000 0.890 4 L HN 0.626 8.865 8.230 0.016 0.000 0.432 5 Y N -3.787 116.464 120.300 -0.082 0.000 2.207 5 Y HA -0.398 4.106 4.550 -0.076 0.000 0.287 5 Y C 2.798 178.655 175.900 -0.073 0.000 1.156 5 Y CA 3.185 61.243 58.100 -0.070 0.000 1.182 5 Y CB -1.111 37.322 38.460 -0.045 0.000 0.979 5 Y HN -0.083 8.214 8.280 0.027 0.000 0.521 6 E N -1.361 118.898 120.200 0.097 0.000 2.265 6 E HA -0.273 4.101 4.350 0.040 0.000 0.196 6 E C 1.069 177.652 176.600 -0.029 0.000 0.996 6 E CA 2.457 58.875 56.400 0.030 0.000 0.832 6 E CB -0.393 29.321 29.700 0.024 0.000 0.756 6 E HN -0.369 7.960 8.360 0.137 0.113 0.491 7 K N -1.888 118.457 120.400 -0.091 0.000 2.044 7 K HA -0.152 4.107 4.320 -0.102 0.000 0.204 7 K C 1.916 178.429 176.600 -0.145 0.000 1.045 7 K CA 1.850 58.047 56.287 -0.150 0.000 0.951 7 K CB 0.379 32.702 32.500 -0.295 0.000 0.738 7 K HN -0.286 7.729 8.250 -0.106 0.172 0.443 8 L N -3.738 117.380 121.223 -0.174 0.000 2.102 8 L HA 0.040 4.307 4.340 -0.122 0.000 0.202 8 L C 1.452 178.289 176.870 -0.056 0.000 1.076 8 L CA 1.132 55.894 54.840 -0.130 0.000 0.761 8 L CB 0.529 42.488 42.059 -0.167 0.000 0.921 8 L HN -0.292 7.809 8.230 -0.215 0.000 0.444 9 G N -2.857 105.931 108.800 -0.020 0.000 2.149 9 G HA2 -0.278 3.784 3.960 0.047 0.000 0.235 9 G HA3 -0.278 3.686 3.960 0.006 0.000 0.235 9 G C -0.512 174.410 174.900 0.037 0.000 1.018 9 G CA -0.229 44.884 45.100 0.021 0.000 0.728 9 G HN 0.237 8.401 8.290 -0.026 0.111 0.508 10 G N -2.279 106.550 108.800 0.050 0.000 2.752 10 G HA2 -0.029 3.975 3.960 0.073 0.000 0.298 10 G HA3 -0.029 3.948 3.960 0.028 0.000 0.298 10 G C -1.715 173.233 174.900 0.081 0.000 1.434 10 G CA 0.097 45.233 45.100 0.059 0.000 1.004 10 G HN -0.738 7.572 8.290 0.033 0.000 0.560 11 A N 3.274 126.170 122.820 0.127 0.000 1.840 11 A HA -0.176 4.270 4.320 0.210 0.000 0.214 11 A C 1.780 179.398 177.584 0.057 0.000 1.198 11 A CA 2.299 54.427 52.037 0.151 0.000 0.608 11 A CB 0.065 19.165 19.000 0.165 0.000 0.839 11 A HN 0.301 8.517 8.150 0.110 0.000 0.443 12 A N 0.374 123.220 122.820 0.043 0.000 1.927 12 A HA -0.280 4.055 4.320 0.025 0.000 0.220 12 A C 1.732 179.321 177.584 0.009 0.000 1.185 12 A CA 2.667 54.718 52.037 0.024 0.000 0.639 12 A CB -1.006 18.006 19.000 0.020 0.000 0.820 12 A HN 0.398 8.577 8.150 0.049 0.000 0.451 13 A N -2.934 119.886 122.820 0.000 0.000 2.042 13 A HA -0.229 4.089 4.320 -0.004 0.000 0.222 13 A C 2.582 180.149 177.584 -0.029 0.000 1.167 13 A CA 2.737 54.765 52.037 -0.016 0.000 0.649 13 A CB -0.861 18.119 19.000 -0.032 0.000 0.809 13 A HN 0.347 8.495 8.150 0.008 0.007 0.457 14 V N -2.553 117.333 119.914 -0.047 0.000 2.488 14 V HA -0.425 3.652 4.120 -0.071 0.000 0.246 14 V C 1.597 177.685 176.094 -0.010 0.000 1.046 14 V CA 4.502 66.766 62.300 -0.061 0.000 1.053 14 V CB -0.235 31.518 31.823 -0.118 0.000 0.679 14 V HN 0.395 8.393 8.190 -0.039 0.169 0.458 15 D N 1.039 121.440 120.400 0.002 0.000 2.104 15 D HA -0.248 4.398 4.640 0.011 0.000 0.194 15 D C 2.763 179.077 176.300 0.023 0.000 0.994 15 D CA 3.331 57.338 54.000 0.012 0.000 0.830 15 D CB -0.541 40.266 40.800 0.012 0.000 0.959 15 D HN -0.419 7.853 8.370 0.002 0.099 0.452 16 L N -1.241 119.997 121.223 0.024 0.000 2.023 16 L HA -0.073 4.290 4.340 0.038 0.000 0.205 16 L C 2.482 179.386 176.870 0.058 0.000 1.073 16 L CA 2.565 57.427 54.840 0.036 0.000 0.745 16 L CB -1.071 41.005 42.059 0.029 0.000 0.900 16 L HN -0.147 8.093 8.230 0.017 0.000 0.435 17 A N -0.350 122.500 122.820 0.049 0.000 1.903 17 A HA -0.367 4.002 4.320 0.082 0.000 0.219 17 A C 2.673 180.327 177.584 0.116 0.000 1.191 17 A CA 3.318 55.399 52.037 0.072 0.000 0.638 17 A CB -0.952 18.072 19.000 0.041 0.000 0.823 17 A HN -0.231 7.936 8.150 0.029 0.000 0.451 18 V N -1.625 118.352 119.914 0.104 0.000 2.323 18 V HA -0.389 3.853 4.120 0.204 0.000 0.244 18 V C 1.869 178.082 176.094 0.199 0.000 1.041 18 V CA 4.207 66.602 62.300 0.159 0.000 1.025 18 V CB -0.560 31.327 31.823 0.107 0.000 0.656 18 V HN 0.154 8.381 8.190 0.066 0.002 0.451 19 E N 0.679 120.951 120.200 0.121 0.000 2.097 19 E HA -0.471 3.942 4.350 0.106 0.000 0.196 19 E C 2.288 178.982 176.600 0.157 0.000 1.000 19 E CA 3.809 60.278 56.400 0.114 0.000 0.804 19 E CB -0.311 29.422 29.700 0.056 0.000 0.740 19 E HN 0.032 8.333 8.360 0.082 0.108 0.454 20 K N -1.820 118.665 120.400 0.143 0.000 2.009 20 K HA -0.338 4.037 4.320 0.092 0.000 0.210 20 K C 2.431 179.125 176.600 0.156 0.000 1.049 20 K CA 3.082 59.447 56.287 0.130 0.000 0.929 20 K CB -0.200 32.375 32.500 0.125 0.000 0.714 20 K HN 0.128 8.447 8.250 0.129 0.008 0.440 21 F N 1.289 121.276 119.950 0.063 0.000 2.075 21 F HA -0.377 4.155 4.527 0.008 0.000 0.297 21 F C 1.606 177.419 175.800 0.020 0.000 1.113 21 F CA 2.863 60.884 58.000 0.036 0.000 1.218 21 F CB 0.054 39.085 39.000 0.052 0.000 0.984 21 F HN -0.879 7.631 8.300 0.350 0.000 0.472 22 Y N -0.247 120.051 120.300 -0.003 0.000 2.069 22 Y HA -0.610 3.823 4.550 -0.196 0.000 0.278 22 Y C 2.078 177.861 175.900 -0.195 0.000 1.175 22 Y CA 4.030 62.056 58.100 -0.124 0.000 1.134 22 Y CB -0.034 38.412 38.460 -0.022 0.000 0.965 22 Y HN 0.612 9.134 8.280 0.403 0.000 0.498 23 G N -4.540 104.294 108.800 0.057 0.000 2.469 23 G HA2 -0.489 3.477 3.960 0.009 0.000 0.220 23 G HA3 -0.489 3.490 3.960 0.030 0.000 0.220 23 G C 0.945 175.727 174.900 -0.197 0.000 1.136 23 G CA 1.916 46.997 45.100 -0.031 0.000 0.759 23 G HN 0.310 8.720 8.290 0.200 0.000 0.562 24 K N 1.562 121.803 120.400 -0.264 0.000 2.062 24 K HA -0.157 4.038 4.320 -0.209 0.000 0.205 24 K C 2.190 178.523 176.600 -0.445 0.000 1.051 24 K CA 2.382 58.481 56.287 -0.314 0.000 0.941 24 K CB 0.043 32.355 32.500 -0.314 0.000 0.719 24 K HN -0.568 7.413 8.250 -0.235 0.128 0.440 25 V N -0.023 119.479 119.914 -0.687 0.000 2.594 25 V HA -0.464 3.305 4.120 -0.585 0.000 0.253 25 V C 1.023 176.806 176.094 -0.520 0.000 1.069 25 V CA 3.407 65.302 62.300 -0.675 0.000 1.082 25 V CB -0.117 31.205 31.823 -0.834 0.000 0.680 25 V HN 0.113 7.643 8.190 -0.805 0.178 0.469 26 L N -2.343 118.560 121.223 -0.533 0.000 2.056 26 L HA -0.241 3.848 4.340 -0.419 0.000 0.207 26 L C 0.927 177.656 176.870 -0.234 0.000 1.078 26 L CA 2.227 56.828 54.840 -0.399 0.000 0.749 26 L CB -0.051 41.794 42.059 -0.357 0.000 0.901 26 L HN -0.447 7.303 8.230 -0.574 0.136 0.433 27 A N -3.829 118.868 122.820 -0.206 0.000 1.940 27 A HA -0.307 3.949 4.320 -0.105 0.000 0.219 27 A C 0.259 177.773 177.584 -0.117 0.000 1.176 27 A CA 2.022 53.978 52.037 -0.134 0.000 0.631 27 A CB -0.337 18.591 19.000 -0.119 0.000 0.814 27 A HN -0.848 7.076 8.150 -0.239 0.082 0.446 28 D N -1.505 118.807 120.400 -0.147 0.000 2.455 28 D HA -0.030 4.568 4.640 -0.069 0.000 0.234 28 D C 0.008 176.265 176.300 -0.072 0.000 1.224 28 D CA -0.636 53.304 54.000 -0.101 0.000 0.999 28 D CB -0.468 40.261 40.800 -0.118 0.000 1.072 28 D HN -0.683 7.554 8.370 -0.203 0.012 0.514 29 E N 4.363 124.536 120.200 -0.044 0.000 2.516 29 E HA -0.283 4.048 4.350 -0.031 0.000 0.199 29 E C 1.032 177.643 176.600 0.019 0.000 1.069 29 E CA 1.384 57.772 56.400 -0.021 0.000 0.876 29 E CB -0.171 29.516 29.700 -0.021 0.000 0.843 29 E HN -0.255 8.078 8.360 -0.044 0.000 0.530 30 R N -1.643 118.878 120.500 0.035 0.000 2.057 30 R HA -0.220 4.165 4.340 0.076 0.000 0.229 30 R C 2.468 178.867 176.300 0.165 0.000 1.136 30 R CA 3.471 59.624 56.100 0.088 0.000 0.952 30 R CB 0.019 30.378 30.300 0.098 0.000 0.848 30 R HN -0.593 7.773 8.270 0.012 -0.089 0.430 31 V N -3.822 116.184 119.914 0.153 0.000 2.809 31 V HA -0.210 4.090 4.120 0.301 0.000 0.256 31 V C 1.126 177.471 176.094 0.419 0.000 1.080 31 V CA 2.389 64.838 62.300 0.248 0.000 1.102 31 V CB -0.573 31.317 31.823 0.111 0.000 0.705 31 V HN -0.679 7.706 8.190 0.078 -0.148 0.475 32 N N 0.563 119.407 118.700 0.240 0.000 2.289 32 N HA -0.226 4.740 4.740 0.377 0.000 0.184 32 N C 1.242 176.879 175.510 0.212 0.000 1.016 32 N CA 2.281 55.474 53.050 0.239 0.000 0.872 32 N CB -0.619 37.901 38.487 0.055 0.000 0.973 32 N HN -0.602 7.817 8.380 0.123 0.034 0.433 33 R N -1.622 118.941 120.500 0.105 0.000 2.170 33 R HA -0.291 3.995 4.340 -0.090 0.000 0.242 33 R C 2.305 178.455 176.300 -0.250 0.000 1.145 33 R CA 2.682 58.713 56.100 -0.116 0.000 0.984 33 R CB -0.116 30.024 30.300 -0.267 0.000 0.869 33 R HN -0.691 7.631 8.270 0.132 0.027 0.455 34 F N -1.673 118.217 119.950 -0.100 0.000 2.270 34 F HA -0.139 4.263 4.527 -0.208 0.000 0.295 34 F C 1.162 176.770 175.800 -0.320 0.000 1.087 34 F CA 2.779 60.627 58.000 -0.254 0.000 1.365 34 F CB 0.297 39.053 39.000 -0.405 0.000 1.056 34 F HN -0.488 7.922 8.300 0.425 0.145 0.506 35 F N -4.037 115.971 119.950 0.096 0.000 2.703 35 F HA -0.089 4.452 4.527 0.023 0.000 0.299 35 F C -0.330 175.474 175.800 0.005 0.000 1.229 35 F CA 0.884 58.901 58.000 0.029 0.000 1.430 35 F CB -1.573 37.432 39.000 0.009 0.000 1.053 35 F HN -0.868 7.557 8.300 0.380 0.103 0.513 36 V N -1.916 118.043 119.914 0.075 0.000 2.407 36 V HA -0.283 3.872 4.120 0.058 0.000 0.245 36 V C 1.143 177.250 176.094 0.023 0.000 1.041 36 V CA 1.759 64.079 62.300 0.033 0.000 1.040 36 V CB -0.178 31.626 31.823 -0.032 0.000 0.671 36 V HN -0.663 7.390 8.190 0.009 0.142 0.455 37 N N -1.873 116.825 118.700 -0.003 0.000 2.171 37 N HA -0.038 4.700 4.740 -0.003 0.000 0.184 37 N C 0.409 175.935 175.510 0.026 0.000 1.021 37 N CA 1.519 54.568 53.050 -0.003 0.000 0.854 37 N CB 0.395 38.865 38.487 -0.027 0.000 0.994 37 N HN -0.374 7.989 8.380 -0.029 0.000 0.426 38 T N 2.332 116.916 114.554 0.049 0.000 2.913 38 T HA -0.008 4.382 4.350 0.067 0.000 0.297 38 T C -1.271 173.506 174.700 0.129 0.000 1.029 38 T CA 0.997 63.153 62.100 0.094 0.000 1.104 38 T CB 0.884 69.832 68.868 0.134 0.000 0.964 38 T HN -0.119 8.140 8.240 0.032 0.000 0.532 39 D N 3.072 123.537 120.400 0.110 0.000 2.377 39 D HA -0.076 4.617 4.640 0.089 0.000 0.245 39 D C 1.242 177.618 176.300 0.128 0.000 1.196 39 D CA -0.952 53.108 54.000 0.100 0.000 0.962 39 D CB 0.593 41.436 40.800 0.072 0.000 1.127 39 D HN -0.071 8.356 8.370 0.096 0.000 0.471 40 M N -0.890 118.774 119.600 0.107 0.000 2.374 40 M HA -0.308 4.266 4.480 0.156 0.000 0.264 40 M C 1.395 177.753 176.300 0.096 0.000 1.067 40 M CA 3.467 58.840 55.300 0.123 0.000 1.103 40 M CB -0.412 32.253 32.600 0.108 0.000 1.402 40 M HN 0.149 8.490 8.290 0.086 0.000 0.444 41 A N 0.282 123.145 122.820 0.072 0.000 1.841 41 A HA -0.219 4.115 4.320 0.023 0.000 0.214 41 A C 1.749 179.382 177.584 0.081 0.000 1.195 41 A CA 3.088 55.156 52.037 0.052 0.000 0.611 41 A CB -0.905 18.122 19.000 0.044 0.000 0.835 41 A HN 0.129 8.323 8.150 0.072 -0.002 0.443 42 K N -2.591 117.872 120.400 0.107 0.000 2.283 42 K HA -0.310 4.084 4.320 0.123 0.000 0.202 42 K C 2.356 179.078 176.600 0.202 0.000 1.048 42 K CA 2.572 58.942 56.287 0.138 0.000 0.948 42 K CB -0.212 32.364 32.500 0.128 0.000 0.742 42 K HN 0.134 9.015 8.250 0.099 -0.572 0.458 43 Q N 0.218 120.147 119.800 0.214 0.000 2.002 43 Q HA -0.375 4.191 4.340 0.377 0.000 0.204 43 Q C 2.103 178.257 176.000 0.256 0.000 0.988 43 Q CA 3.352 59.309 55.803 0.257 0.000 0.843 43 Q CB -0.242 28.600 28.738 0.172 0.000 0.908 43 Q HN -0.367 7.886 8.270 0.179 0.124 0.420 44 K N -0.942 119.580 120.400 0.202 0.000 2.059 44 K HA -0.479 4.002 4.320 0.268 0.000 0.212 44 K C 2.073 178.788 176.600 0.192 0.000 1.050 44 K CA 3.194 59.578 56.287 0.162 0.000 0.927 44 K CB -0.558 31.919 32.500 -0.039 0.000 0.714 44 K HN -0.628 7.716 8.250 0.157 0.000 0.447 45 Q N -2.284 117.625 119.800 0.181 0.000 2.217 45 Q HA -0.431 3.998 4.340 0.149 0.000 0.209 45 Q C 1.570 177.726 176.000 0.259 0.000 0.988 45 Q CA 3.241 59.158 55.803 0.190 0.000 0.878 45 Q CB -0.178 28.665 28.738 0.174 0.000 0.909 45 Q HN -0.384 7.978 8.270 0.158 0.003 0.424 46 H N -0.343 118.867 119.070 0.233 0.000 2.299 46 H HA -0.303 4.434 4.556 0.301 0.000 0.302 46 H C 2.032 177.545 175.328 0.309 0.000 1.078 46 H CA 4.519 60.746 56.048 0.297 0.000 1.323 46 H CB 0.158 30.151 29.762 0.386 0.000 1.381 46 H HN 0.073 8.447 8.280 0.411 0.152 0.498 47 Q N -1.983 117.990 119.800 0.287 0.000 2.297 47 Q HA -0.295 4.178 4.340 0.223 0.000 0.208 47 Q C 2.408 178.530 176.000 0.203 0.000 0.981 47 Q CA 2.984 58.947 55.803 0.267 0.000 0.876 47 Q CB -0.896 28.084 28.738 0.404 0.000 0.921 47 Q HN 0.042 8.527 8.270 0.358 0.000 0.446 48 K N 0.715 121.221 120.400 0.177 0.000 2.005 48 K HA -0.294 4.095 4.320 0.116 0.000 0.206 48 K C 1.951 178.627 176.600 0.127 0.000 1.044 48 K CA 3.653 60.020 56.287 0.133 0.000 0.942 48 K CB -0.052 32.520 32.500 0.119 0.000 0.727 48 K HN -0.316 7.899 8.250 0.196 0.153 0.439 49 D N -0.970 119.517 120.400 0.145 0.000 2.218 49 D HA -0.219 4.535 4.640 0.190 0.000 0.204 49 D C 2.464 178.816 176.300 0.087 0.000 0.976 49 D CA 3.089 57.189 54.000 0.166 0.000 0.853 49 D CB -0.466 40.474 40.800 0.233 0.000 0.939 49 D HN -0.392 8.072 8.370 0.157 0.000 0.481 50 F N 1.491 121.373 119.950 -0.114 0.000 2.118 50 F HA -0.308 4.127 4.527 -0.154 0.000 0.293 50 F C 0.828 176.562 175.800 -0.110 0.000 1.102 50 F CA 3.251 61.151 58.000 -0.167 0.000 1.247 50 F CB 0.696 39.525 39.000 -0.285 0.000 1.017 50 F HN 0.109 8.459 8.300 0.138 0.032 0.475 51 M N -2.114 117.592 119.600 0.176 0.000 2.346 51 M HA -0.418 4.058 4.480 -0.007 0.000 0.263 51 M C 1.565 177.907 176.300 0.071 0.000 1.064 51 M CA 3.281 58.609 55.300 0.046 0.000 1.083 51 M CB -0.055 32.556 32.600 0.018 0.000 1.399 51 M HN -0.245 8.072 8.290 0.232 0.112 0.435 52 T N 1.590 116.180 114.554 0.061 0.000 2.735 52 T HA -0.289 4.168 4.350 0.179 0.000 0.256 52 T C 1.382 176.097 174.700 0.025 0.000 1.042 52 T CA 4.588 66.746 62.100 0.098 0.000 1.147 52 T CB -0.303 68.617 68.868 0.087 0.000 0.865 52 T HN -0.546 7.578 8.240 0.052 0.148 0.421 53 Y N 2.422 122.569 120.300 -0.254 0.000 2.425 53 Y HA -0.487 3.917 4.550 -0.344 -0.061 0.285 53 Y C 1.443 177.119 175.900 -0.373 0.000 1.170 53 Y CA 3.068 60.916 58.100 -0.420 0.000 1.304 53 Y CB -0.524 37.497 38.460 -0.730 0.000 0.972 53 Y HN -0.505 7.750 8.280 -0.042 0.000 0.558 54 A N 0.906 123.564 122.820 -0.271 0.000 1.902 54 A HA -0.324 3.799 4.320 -0.329 0.000 0.217 54 A C 0.856 178.166 177.584 -0.456 0.000 1.181 54 A CA 2.630 54.437 52.037 -0.383 0.000 0.623 54 A CB -0.661 18.068 19.000 -0.451 0.000 0.818 54 A HN -0.549 7.304 8.150 -0.206 0.174 0.443 55 F N -5.502 114.311 119.950 -0.228 0.000 2.795 55 F HA -0.233 4.200 4.527 -0.156 0.000 0.303 55 F C -0.620 175.037 175.800 -0.238 0.000 1.186 55 F CA 0.159 58.046 58.000 -0.189 0.000 1.415 55 F CB -0.633 38.283 39.000 -0.140 0.000 1.106 55 F HN -0.440 7.813 8.300 0.077 0.093 0.558 56 G N -2.638 105.989 108.800 -0.288 0.000 2.182 56 G HA2 -0.386 3.167 3.960 -0.679 0.000 0.248 56 G HA3 -0.386 3.420 3.960 -0.257 0.000 0.248 56 G C 0.597 175.310 174.900 -0.313 0.000 1.042 56 G CA -0.199 44.660 45.100 -0.401 0.000 0.775 56 G HN -0.644 7.163 8.290 -0.410 0.237 0.501 57 G N 0.152 108.786 108.800 -0.277 0.000 3.003 57 G HA2 -0.105 3.893 3.960 -0.021 0.000 0.266 57 G HA3 -0.105 3.858 3.960 0.004 0.000 0.266 57 G C -0.635 174.274 174.900 0.014 0.000 0.755 57 G CA -0.403 44.654 45.100 -0.071 0.000 2.061 57 G HN -0.491 7.606 8.290 -0.322 0.000 0.599 58 T N -0.110 114.425 114.554 -0.031 0.000 3.565 58 T HA -0.122 4.417 4.350 0.314 0.000 0.248 58 T C 0.857 175.701 174.700 0.241 0.000 1.033 58 T CA -0.929 61.261 62.100 0.150 0.000 0.952 58 T CB -0.015 68.870 68.868 0.029 0.000 1.072 58 T HN -0.101 8.014 8.240 -0.103 0.063 0.609 59 D N 2.314 122.858 120.400 0.241 0.000 2.127 59 D HA -0.247 4.440 4.640 0.078 0.000 0.190 59 D C 0.497 176.824 176.300 0.045 0.000 1.000 59 D CA 2.835 56.907 54.000 0.121 0.000 0.839 59 D CB 0.081 40.944 40.800 0.105 0.000 0.955 59 D HN -0.659 7.727 8.370 0.272 0.146 0.446 60 R N -2.578 117.874 120.500 -0.080 0.000 2.605 60 R HA 0.170 4.453 4.340 -0.096 0.000 0.291 60 R C -1.635 174.196 176.300 -0.782 0.000 1.226 60 R CA -0.055 55.867 56.100 -0.296 0.000 0.981 60 R CB 0.855 30.961 30.300 -0.323 0.000 1.215 60 R HN 0.009 8.250 8.270 -0.049 0.000 0.428 61 F N 1.725 121.712 119.950 0.062 0.000 2.632 61 F HA 0.288 4.848 4.527 0.056 0.000 0.378 61 F C -1.146 174.686 175.800 0.053 0.000 1.478 61 F CA -1.038 56.999 58.000 0.063 0.000 1.089 61 F CB 1.510 40.563 39.000 0.088 0.000 1.917 61 F HN 0.337 8.703 8.300 0.109 0.000 0.538 62 P HA 0.097 4.581 4.420 0.107 0.000 0.271 62 P C 0.137 177.499 177.300 0.103 0.000 1.535 62 P CA -0.463 62.696 63.100 0.099 0.000 0.820 62 P CB -1.391 30.338 31.700 0.049 0.000 1.606 63 G N 1.853 110.741 108.800 0.147 0.000 2.652 63 G HA2 -0.552 3.511 3.960 0.171 0.000 0.318 63 G HA3 -0.552 3.478 3.960 0.116 0.000 0.318 63 G C 0.020 174.984 174.900 0.106 0.000 1.295 63 G CA 0.589 45.771 45.100 0.136 0.000 0.999 63 G HN -0.172 8.098 8.290 0.201 0.142 0.548 64 R N -0.272 120.280 120.500 0.085 0.000 1.227 64 R HA -0.482 3.892 4.340 0.057 0.000 0.022 64 R C 1.486 177.827 176.300 0.069 0.000 0.961 64 R CA 2.641 58.780 56.100 0.065 0.000 1.953 64 R CB -1.439 28.890 30.300 0.050 0.000 0.169 64 R HN 0.292 8.612 8.270 0.084 0.000 0.722 65 S N -0.960 114.782 115.700 0.069 0.000 2.387 65 S HA -0.164 4.333 4.470 0.045 0.000 0.226 65 S C 2.058 176.708 174.600 0.083 0.000 1.026 65 S CA 3.195 61.431 58.200 0.060 0.000 0.972 65 S CB -0.125 63.102 63.200 0.045 0.000 0.814 65 S HN 0.404 8.719 8.310 0.068 0.036 0.477 66 M N 2.095 121.780 119.600 0.143 0.000 2.082 66 M HA -0.307 4.292 4.480 0.197 0.000 0.258 66 M C 2.290 178.765 176.300 0.292 0.000 1.069 66 M CA 2.953 58.397 55.300 0.240 0.000 1.102 66 M CB -1.024 31.761 32.600 0.308 0.000 1.336 66 M HN -0.539 7.739 8.290 0.144 0.099 0.404 67 R N -1.021 119.598 120.500 0.198 0.000 2.070 67 R HA -0.319 4.204 4.340 0.203 -0.061 0.232 67 R C 2.425 178.799 176.300 0.123 0.000 1.138 67 R CA 3.411 59.609 56.100 0.164 0.000 0.936 67 R CB -0.406 29.954 30.300 0.100 0.000 0.839 67 R HN 0.010 8.373 8.270 0.158 0.002 0.429 68 A N -0.792 122.073 122.820 0.075 0.000 1.892 68 A HA -0.214 4.314 4.320 0.044 -0.182 0.218 68 A C 2.043 179.638 177.584 0.018 0.000 1.188 68 A CA 2.909 54.972 52.037 0.043 0.000 0.631 68 A CB -0.664 18.354 19.000 0.030 0.000 0.822 68 A HN -0.697 7.498 8.150 0.075 0.000 0.447 69 A N -1.826 120.983 122.820 -0.019 0.000 1.892 69 A HA -0.333 3.940 4.320 -0.079 0.000 0.218 69 A C 1.792 179.275 177.584 -0.168 0.000 1.188 69 A CA 2.642 54.606 52.037 -0.121 0.000 0.631 69 A CB -0.342 18.533 19.000 -0.209 0.000 0.822 69 A HN 0.302 8.343 8.150 0.006 0.112 0.447 70 H N -3.362 115.734 119.070 0.044 0.000 2.502 70 H HA -0.064 4.495 4.556 0.005 0.000 0.283 70 H C 2.212 177.549 175.328 0.015 0.000 1.015 70 H CA 2.657 58.719 56.048 0.023 0.000 1.298 70 H CB 0.119 29.900 29.762 0.032 0.000 1.411 70 H HN -0.394 7.874 8.280 -0.020 0.000 0.556 71 Q N 0.791 120.660 119.800 0.115 0.000 2.084 71 Q HA -0.424 3.964 4.340 0.080 0.000 0.202 71 Q C 1.591 177.621 176.000 0.050 0.000 0.978 71 Q CA 3.322 59.170 55.803 0.074 0.000 0.844 71 Q CB -0.168 28.602 28.738 0.054 0.000 0.898 71 Q HN 0.411 8.488 8.270 0.102 0.254 0.426 72 D N -1.289 119.128 120.400 0.029 0.000 2.271 72 D HA -0.234 4.414 4.640 0.014 0.000 0.207 72 D C 2.416 178.730 176.300 0.022 0.000 0.983 72 D CA 2.920 56.928 54.000 0.014 0.000 0.878 72 D CB -0.364 40.432 40.800 -0.006 0.000 0.920 72 D HN -0.496 7.887 8.370 0.021 0.000 0.479 73 L N -1.505 119.745 121.223 0.045 0.000 2.034 73 L HA -0.312 4.063 4.340 0.059 0.000 0.203 73 L C 1.756 178.680 176.870 0.091 0.000 1.074 73 L CA 2.624 57.510 54.840 0.077 0.000 0.748 73 L CB -0.229 41.894 42.059 0.108 0.000 0.905 73 L HN -0.648 7.443 8.230 0.053 0.171 0.439 74 V N -2.517 117.451 119.914 0.089 0.000 2.794 74 V HA -0.431 3.882 4.120 0.107 -0.128 0.260 74 V C 2.115 178.242 176.094 0.055 0.000 1.103 74 V CA 3.367 65.716 62.300 0.082 0.000 1.125 74 V CB -0.567 31.295 31.823 0.066 0.000 0.702 74 V HN -0.786 7.458 8.190 0.089 0.000 0.494 75 E N -1.783 118.442 120.200 0.041 0.000 2.033 75 E HA -0.146 4.218 4.350 0.023 0.000 0.189 75 E C 1.207 177.814 176.600 0.012 0.000 0.979 75 E CA 2.356 58.770 56.400 0.023 0.000 0.802 75 E CB -0.112 29.598 29.700 0.016 0.000 0.763 75 E HN -0.475 7.740 8.360 0.044 0.171 0.449 76 N N -1.988 116.714 118.700 0.004 0.000 2.240 76 N HA -0.036 4.691 4.740 -0.022 0.000 0.187 76 N C -0.009 175.477 175.510 -0.039 0.000 1.042 76 N CA 0.550 53.587 53.050 -0.022 0.000 0.861 76 N CB 0.240 38.705 38.487 -0.036 0.000 1.026 76 N HN -0.555 7.832 8.380 0.012 0.000 0.441 77 A N 0.392 123.190 122.820 -0.036 0.000 2.363 77 A HA 0.168 4.376 4.320 -0.187 0.000 0.270 77 A C 0.347 177.969 177.584 0.063 0.000 1.121 77 A CA -0.070 51.913 52.037 -0.089 0.000 0.800 77 A CB 0.595 19.480 19.000 -0.192 0.000 1.052 77 A HN -0.288 7.859 8.150 -0.004 0.000 0.493 78 G N 2.308 111.135 108.800 0.045 0.000 3.316 78 G HA2 -0.023 4.004 3.960 0.111 0.000 0.255 78 G HA3 -0.023 4.000 3.960 0.104 0.000 0.255 78 G C -1.197 173.875 174.900 0.287 0.000 0.880 78 G CA -0.562 44.617 45.100 0.133 0.000 1.956 78 G HN 0.443 8.699 8.290 -0.058 0.000 0.634 79 L N 2.135 123.557 121.223 0.333 0.000 2.506 79 L HA -0.152 4.409 4.340 0.368 0.000 0.281 79 L C -0.605 176.465 176.870 0.334 0.000 1.228 79 L CA 1.387 56.428 54.840 0.334 0.000 0.850 79 L CB 0.602 42.744 42.059 0.137 0.000 1.110 79 L HN -0.424 7.909 8.230 0.278 0.064 0.496 80 T N 0.722 115.590 114.554 0.524 0.000 2.654 80 T HA 0.206 4.620 4.350 0.108 0.000 0.289 80 T C -0.161 174.580 174.700 0.068 0.000 1.062 80 T CA -1.430 60.773 62.100 0.171 0.000 1.041 80 T CB 2.300 71.154 68.868 -0.024 0.000 1.417 80 T HN 0.149 9.011 8.240 1.037 0.000 0.510 81 D N 0.354 120.735 120.400 -0.032 0.000 2.110 81 D HA -0.145 4.507 4.640 0.021 0.000 0.202 81 D C 2.247 178.540 176.300 -0.012 0.000 0.975 81 D CA 3.643 57.635 54.000 -0.013 0.000 0.839 81 D CB -0.405 40.372 40.800 -0.038 0.000 0.996 81 D HN 0.200 8.538 8.370 -0.053 0.000 0.464 82 V N -1.338 118.500 119.914 -0.126 0.000 2.736 82 V HA -0.405 3.690 4.120 -0.042 0.000 0.262 82 V C 0.390 176.424 176.094 -0.100 0.000 1.114 82 V CA 2.362 64.584 62.300 -0.131 0.000 1.133 82 V CB -0.106 31.594 31.823 -0.206 0.000 0.703 82 V HN -0.019 8.079 8.190 -0.153 0.000 0.495 83 H N -0.930 118.163 119.070 0.039 0.000 2.372 83 H HA -0.269 4.279 4.556 -0.014 0.000 0.301 83 H C 1.816 177.135 175.328 -0.015 0.000 1.065 83 H CA 3.094 59.132 56.048 -0.016 0.000 1.364 83 H CB 0.123 29.823 29.762 -0.102 0.000 1.406 83 H HN -0.524 7.559 8.280 -0.192 0.082 0.521 84 F N 0.865 120.830 119.950 0.024 0.000 2.186 84 F HA -0.385 4.135 4.527 -0.011 0.000 0.299 84 F C 1.165 176.977 175.800 0.021 0.000 1.090 84 F CA 2.844 60.841 58.000 -0.005 0.000 1.307 84 F CB 0.368 39.342 39.000 -0.044 0.000 1.019 84 F HN 0.219 8.584 8.300 0.281 0.103 0.489 85 D N -0.789 119.753 120.400 0.238 0.000 2.219 85 D HA -0.311 4.457 4.640 0.212 0.000 0.205 85 D C 1.703 178.018 176.300 0.025 0.000 0.970 85 D CA 2.988 57.077 54.000 0.147 0.000 0.851 85 D CB -0.166 40.707 40.800 0.122 0.000 0.943 85 D HN -0.371 8.149 8.370 0.250 0.000 0.488 86 A N 0.860 123.685 122.820 0.009 0.000 1.832 86 A HA -0.285 4.039 4.320 0.006 0.000 0.214 86 A C 1.450 179.004 177.584 -0.049 0.000 1.200 86 A CA 2.992 55.027 52.037 -0.005 0.000 0.610 86 A CB -0.398 18.620 19.000 0.031 0.000 0.842 86 A HN -0.828 7.210 8.150 0.038 0.135 0.444 87 I N -1.453 119.052 120.570 -0.108 0.000 2.335 87 I HA -0.526 3.593 4.170 -0.085 0.000 0.251 87 I C 1.222 177.277 176.117 -0.103 0.000 1.129 87 I CA 2.966 64.186 61.300 -0.133 0.000 1.402 87 I CB 0.110 37.966 38.000 -0.239 0.000 1.069 87 I HN -0.768 7.375 8.210 -0.111 0.000 0.424 88 A N -1.301 121.396 122.820 -0.206 0.000 1.933 88 A HA -0.367 3.912 4.320 -0.068 0.000 0.218 88 A C 1.703 179.293 177.584 0.009 0.000 1.175 88 A CA 3.056 55.021 52.037 -0.120 0.000 0.628 88 A CB -1.179 17.729 19.000 -0.154 0.000 0.814 88 A HN -0.267 7.689 8.150 -0.289 0.020 0.444 89 E N -1.073 119.133 120.200 0.011 0.000 2.031 89 E HA -0.431 3.941 4.350 0.036 0.000 0.193 89 E C 2.087 178.722 176.600 0.058 0.000 0.994 89 E CA 3.227 59.646 56.400 0.032 0.000 0.800 89 E CB 0.101 29.813 29.700 0.021 0.000 0.752 89 E HN -0.428 7.830 8.360 -0.014 0.093 0.447 90 N N -0.576 118.162 118.700 0.064 0.000 2.096 90 N HA -0.404 4.362 4.740 0.044 0.000 0.195 90 N C 2.510 178.169 175.510 0.249 0.000 1.017 90 N CA 2.863 55.973 53.050 0.100 0.000 0.870 90 N CB -0.607 37.890 38.487 0.016 0.000 1.024 90 N HN -0.444 7.954 8.380 0.031 0.000 0.434 91 L N -0.290 121.123 121.223 0.316 0.000 2.012 91 L HA -0.211 4.300 4.340 0.286 0.000 0.210 91 L C 1.603 178.531 176.870 0.097 0.000 1.073 91 L CA 2.833 57.792 54.840 0.199 0.000 0.748 91 L CB -0.445 41.633 42.059 0.033 0.000 0.891 91 L HN -0.710 7.670 8.230 0.261 0.007 0.431 92 V N -1.634 118.319 119.914 0.066 0.000 2.332 92 V HA -0.547 3.581 4.120 0.013 0.000 0.248 92 V C 2.245 178.366 176.094 0.046 0.000 1.055 92 V CA 4.187 66.508 62.300 0.036 0.000 1.038 92 V CB -0.700 31.141 31.823 0.029 0.000 0.651 92 V HN -0.486 7.662 8.190 0.071 0.085 0.450 93 L N -5.655 115.605 121.223 0.061 0.000 2.275 93 L HA -0.091 4.520 4.340 0.038 -0.248 0.215 93 L C 2.374 179.286 176.870 0.070 0.000 1.119 93 L CA 1.851 56.723 54.840 0.053 0.000 0.790 93 L CB -1.111 40.972 42.059 0.041 0.000 0.919 93 L HN -0.464 7.732 8.230 0.070 0.077 0.443 94 T N 1.598 116.217 114.554 0.110 0.000 2.770 94 T HA -0.298 4.126 4.350 0.124 0.000 0.263 94 T C 1.724 176.477 174.700 0.087 0.000 1.039 94 T CA 4.058 66.238 62.100 0.132 0.000 1.142 94 T CB 0.111 69.117 68.868 0.230 0.000 0.868 94 T HN -0.460 7.677 8.240 0.128 0.179 0.435 95 L N -0.697 120.563 121.223 0.062 0.000 2.275 95 L HA -0.306 4.069 4.340 0.059 0.000 0.215 95 L C 1.712 178.605 176.870 0.040 0.000 1.119 95 L CA 2.473 57.340 54.840 0.046 0.000 0.790 95 L CB -0.830 41.239 42.059 0.017 0.000 0.919 95 L HN -0.580 7.684 8.230 0.057 0.000 0.443 96 Q N -2.700 117.122 119.800 0.037 0.000 2.230 96 Q HA -0.281 4.073 4.340 0.025 0.000 0.202 96 Q C 2.054 178.073 176.000 0.031 0.000 0.963 96 Q CA 2.517 58.338 55.803 0.030 0.000 0.866 96 Q CB -0.085 28.669 28.738 0.026 0.000 0.931 96 Q HN -0.448 7.709 8.270 0.042 0.138 0.452 97 E N -1.417 118.806 120.200 0.039 0.000 2.158 97 E HA -0.209 4.159 4.350 0.030 0.000 0.191 97 E C 1.313 177.935 176.600 0.036 0.000 0.982 97 E CA 1.399 57.821 56.400 0.037 0.000 0.823 97 E CB 0.024 29.751 29.700 0.044 0.000 0.766 97 E HN -0.644 7.598 8.360 0.048 0.146 0.468 98 L N -3.416 117.832 121.223 0.042 0.000 2.610 98 L HA -0.047 4.315 4.340 0.037 0.000 0.232 98 L C -0.452 176.438 176.870 0.033 0.000 1.149 98 L CA -0.117 54.747 54.840 0.040 0.000 0.872 98 L CB -0.451 41.638 42.059 0.051 0.000 0.992 98 L HN -0.709 7.454 8.230 0.048 0.095 0.447 99 N N -1.485 117.232 118.700 0.029 0.000 2.726 99 N HA -0.410 4.342 4.740 0.021 0.000 0.253 99 N C -1.224 174.301 175.510 0.024 0.000 1.059 99 N CA 0.784 53.848 53.050 0.023 0.000 0.701 99 N CB -1.432 37.067 38.487 0.020 0.000 0.899 99 N HN -0.577 7.609 8.380 0.030 0.212 0.548 100 V N -0.831 119.098 119.914 0.026 0.000 2.435 100 V HA 0.159 4.294 4.120 0.025 0.000 0.290 100 V C -0.453 175.652 176.094 0.018 0.000 1.030 100 V CA -0.883 61.432 62.300 0.025 0.000 0.881 100 V CB 2.077 33.920 31.823 0.033 0.000 0.983 100 V HN -0.715 7.491 8.190 0.027 0.000 0.445 101 S N 5.936 121.646 115.700 0.016 0.000 2.553 101 S HA -0.261 4.215 4.470 0.010 0.000 0.271 101 S C 1.049 175.653 174.600 0.008 0.000 1.362 101 S CA 0.825 59.032 58.200 0.011 0.000 1.010 101 S CB 1.302 64.508 63.200 0.010 0.000 0.865 101 S HN 0.305 8.625 8.310 0.017 0.000 0.543 102 Q N 3.018 122.821 119.800 0.005 0.000 2.062 102 Q HA -0.233 4.108 4.340 0.002 0.000 0.196 102 Q C 1.774 177.773 176.000 -0.002 0.000 0.967 102 Q CA 2.926 58.730 55.803 0.002 0.000 0.832 102 Q CB 0.149 28.889 28.738 0.003 0.000 0.899 102 Q HN 0.594 8.867 8.270 0.006 0.000 0.442 103 D N -0.484 119.915 120.400 -0.001 0.000 2.170 103 D HA -0.292 4.489 4.640 -0.004 -0.144 0.193 103 D C 2.279 178.575 176.300 -0.007 0.000 1.004 103 D CA 3.280 57.278 54.000 -0.003 0.000 0.860 103 D CB -0.594 40.206 40.800 -0.000 0.000 0.931 103 D HN -0.483 7.888 8.370 0.001 0.000 0.448 104 L N -2.784 118.437 121.223 -0.004 0.000 2.109 104 L HA -0.120 4.407 4.340 -0.007 -0.192 0.207 104 L C 2.442 179.297 176.870 -0.025 0.000 1.086 104 L CA 2.172 57.008 54.840 -0.007 0.000 0.760 104 L CB 0.078 42.142 42.059 0.009 0.000 0.910 104 L HN -0.835 7.385 8.230 0.001 0.011 0.437 105 I N -1.689 118.868 120.570 -0.022 0.000 2.676 105 I HA -0.461 3.674 4.170 -0.059 0.000 0.259 105 I C 1.652 177.746 176.117 -0.038 0.000 1.194 105 I CA 3.212 64.490 61.300 -0.036 0.000 1.473 105 I CB -0.729 37.260 38.000 -0.018 0.000 1.096 105 I HN -0.948 7.159 8.210 -0.010 0.098 0.443 106 D N 0.597 120.982 120.400 -0.026 0.000 2.117 106 D HA -0.230 4.400 4.640 -0.016 0.000 0.198 106 D C 2.615 178.896 176.300 -0.031 0.000 0.982 106 D CA 3.548 57.535 54.000 -0.021 0.000 0.828 106 D CB -0.718 40.075 40.800 -0.013 0.000 0.967 106 D HN 0.352 8.563 8.370 -0.019 0.147 0.464 107 E N 0.318 120.495 120.200 -0.039 0.000 2.110 107 E HA -0.277 4.050 4.350 -0.038 0.000 0.193 107 E C 2.346 178.899 176.600 -0.077 0.000 0.988 107 E CA 2.520 58.891 56.400 -0.048 0.000 0.804 107 E CB 0.001 29.675 29.700 -0.044 0.000 0.745 107 E HN -0.873 7.466 8.360 -0.034 0.000 0.458 108 V N -0.443 119.406 119.914 -0.108 0.000 2.287 108 V HA -0.411 3.575 4.120 -0.223 0.000 0.248 108 V C 2.045 178.072 176.094 -0.111 0.000 1.053 108 V CA 4.097 66.294 62.300 -0.171 0.000 1.027 108 V CB -0.590 31.099 31.823 -0.223 0.000 0.646 108 V HN -0.822 7.300 8.190 -0.096 0.011 0.447 109 V N -1.080 118.798 119.914 -0.060 0.000 2.380 109 V HA -0.525 3.599 4.120 0.006 0.000 0.251 109 V C 1.790 177.886 176.094 0.002 0.000 1.063 109 V CA 4.448 66.741 62.300 -0.010 0.000 1.055 109 V CB -0.452 31.373 31.823 0.005 0.000 0.657 109 V HN -0.726 7.429 8.190 -0.058 0.000 0.455 110 T N 0.991 115.533 114.554 -0.019 0.000 2.652 110 T HA -0.375 3.975 4.350 -0.000 0.000 0.267 110 T C 1.672 176.363 174.700 -0.015 0.000 1.039 110 T CA 4.189 66.280 62.100 -0.014 0.000 1.153 110 T CB -0.394 68.459 68.868 -0.026 0.000 0.863 110 T HN -0.860 7.250 8.240 -0.033 0.110 0.428 111 I N 0.055 120.593 120.570 -0.053 0.000 2.087 111 I HA -0.479 3.643 4.170 -0.080 0.000 0.240 111 I C 2.046 178.172 176.117 0.014 0.000 1.054 111 I CA 3.722 64.976 61.300 -0.077 0.000 1.311 111 I CB -0.071 37.824 38.000 -0.176 0.000 1.024 111 I HN -0.666 7.499 8.210 -0.074 0.000 0.402 112 V N -5.537 114.403 119.914 0.043 0.000 3.141 112 V HA -0.112 4.174 4.120 0.276 0.000 0.265 112 V C 1.071 177.291 176.094 0.210 0.000 1.126 112 V CA 1.934 64.345 62.300 0.185 0.000 1.141 112 V CB -0.844 31.076 31.823 0.162 0.000 0.743 112 V HN -0.457 7.722 8.190 -0.018 0.000 0.492 113 G N -0.720 108.146 108.800 0.110 0.000 3.061 113 G HA2 -0.046 3.970 3.960 0.094 0.000 0.208 113 G HA3 -0.046 3.985 3.960 0.049 -0.042 0.208 113 G C -0.146 174.771 174.900 0.028 0.000 1.175 113 G CA -0.252 44.891 45.100 0.071 0.000 0.812 113 G HN -0.299 7.758 8.290 0.067 0.274 0.523 114 S N 0.551 116.283 115.700 0.054 0.000 2.549 114 S HA -0.133 4.350 4.470 0.021 0.000 0.286 114 S C 0.953 175.543 174.600 -0.017 0.000 1.314 114 S CA 1.295 59.517 58.200 0.038 0.000 1.062 114 S CB 1.165 64.423 63.200 0.097 0.000 0.865 114 S HN -0.795 7.458 8.310 0.103 0.119 0.498 115 V N 6.193 126.091 119.914 -0.027 0.000 2.591 115 V HA -0.348 3.711 4.120 -0.101 0.000 0.249 115 V C 1.657 177.715 176.094 -0.060 0.000 1.053 115 V CA 3.292 65.555 62.300 -0.061 0.000 1.068 115 V CB 0.004 31.802 31.823 -0.042 0.000 0.689 115 V HN 0.554 8.737 8.190 -0.011 0.000 0.462 116 Q N 0.194 119.986 119.800 -0.013 0.000 1.965 116 Q HA -0.413 3.920 4.340 -0.011 0.000 0.200 116 Q C 1.530 177.535 176.000 0.009 0.000 0.981 116 Q CA 3.489 59.294 55.803 0.004 0.000 0.834 116 Q CB -0.232 28.527 28.738 0.036 0.000 0.900 116 Q HN 0.008 8.261 8.270 0.005 0.019 0.426 117 H N -0.628 118.379 119.070 -0.104 0.000 2.357 117 H HA -0.318 4.339 4.556 -0.156 -0.194 0.296 117 H C 2.077 177.266 175.328 -0.232 0.000 1.108 117 H CA 2.988 58.935 56.048 -0.167 0.000 1.273 117 H CB -0.430 29.217 29.762 -0.191 0.000 1.367 117 H HN 0.117 8.472 8.280 0.124 0.000 0.498 118 R N -2.268 118.026 120.500 -0.344 0.000 2.075 118 R HA -0.345 3.503 4.340 -0.820 0.000 0.232 118 R C 2.075 178.180 176.300 -0.324 0.000 1.126 118 R CA 3.403 59.179 56.100 -0.539 0.000 0.963 118 R CB -0.151 29.833 30.300 -0.527 0.000 0.858 118 R HN -0.619 7.520 8.270 -0.202 0.010 0.435 119 N N -1.138 117.448 118.700 -0.191 0.000 2.289 119 N HA -0.264 4.405 4.740 -0.119 0.000 0.184 119 N C 2.240 177.693 175.510 -0.095 0.000 1.016 119 N CA 2.696 55.675 53.050 -0.118 0.000 0.872 119 N CB -0.810 37.636 38.487 -0.068 0.000 0.973 119 N HN -0.049 8.153 8.380 -0.162 0.081 0.433 120 D N -1.076 119.265 120.400 -0.099 0.000 2.144 120 D HA -0.179 4.456 4.640 -0.008 0.000 0.200 120 D C 1.508 177.755 176.300 -0.088 0.000 0.978 120 D CA 2.699 56.670 54.000 -0.050 0.000 0.833 120 D CB -0.427 40.380 40.800 0.013 0.000 0.961 120 D HN 0.004 8.169 8.370 -0.119 0.134 0.470 121 V N -1.374 118.415 119.914 -0.208 0.000 2.287 121 V HA -0.382 3.599 4.120 -0.231 0.000 0.248 121 V C 1.042 177.085 176.094 -0.085 0.000 1.053 121 V CA 2.974 65.152 62.300 -0.203 0.000 1.027 121 V CB -0.018 31.650 31.823 -0.258 0.000 0.646 121 V HN -0.854 7.071 8.190 -0.287 0.093 0.447 122 L N -5.655 115.516 121.223 -0.086 0.000 2.465 122 L HA -0.174 4.155 4.340 -0.019 0.000 0.224 122 L C -0.378 176.483 176.870 -0.016 0.000 1.145 122 L CA 0.294 55.110 54.840 -0.040 0.000 0.834 122 L CB -0.525 41.503 42.059 -0.052 0.000 0.944 122 L HN -0.900 7.253 8.230 -0.129 0.000 0.451 123 N N -3.682 115.008 118.700 -0.016 0.000 2.438 123 N HA -0.364 4.383 4.740 0.011 0.000 0.295 123 N C -1.443 174.069 175.510 0.002 0.000 1.416 123 N CA 1.524 54.578 53.050 0.007 0.000 0.646 123 N CB -1.129 37.374 38.487 0.027 0.000 0.955 123 N HN -0.484 7.683 8.380 -0.036 0.192 0.502 124 R N 0.000 120.499 120.500 -0.002 0.000 2.786 124 R HA 0.000 4.341 4.340 0.002 0.000 0.208 124 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 124 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 124 R HN 0.000 8.268 8.270 -0.003 0.000 0.535