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 1ey1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPAARRRAR ECAVQALYSW QLSQNDIADV EYQFLAEQDV KDVDVLYFRE DATA SEQUENCE LLAGVATNTA YLDGLMKPYL SRLLEELGQV EKAVLRIALY ELSKRSDVPY DATA SEQUENCE KVAINEAIEL AKSFGAEDSH KFVNGVLDKA APVIRPNKK 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 4.817 125.216 120.400 -0.001 0.000 2.292 2 K HA 0.487 4.808 4.320 0.001 0.000 0.257 2 K C -0.835 175.766 176.600 0.003 0.000 0.940 2 K CA -1.907 54.381 56.287 0.001 0.000 0.811 2 K CB 1.106 33.607 32.500 0.002 0.000 1.120 2 K HN 0.072 8.321 8.250 -0.001 0.000 0.428 3 P HA -0.114 4.309 4.420 0.004 0.000 0.225 3 P C -0.740 176.564 177.300 0.008 0.000 1.148 3 P CA 1.199 64.302 63.100 0.005 0.000 0.779 3 P CB 0.275 31.977 31.700 0.004 0.000 0.780 4 A N -3.673 119.152 122.820 0.008 0.000 2.168 4 A HA -0.065 4.263 4.320 0.013 0.000 0.215 4 A C -0.811 176.783 177.584 0.016 0.000 1.152 4 A CA 0.346 52.390 52.037 0.012 0.000 0.716 4 A CB -0.100 18.905 19.000 0.010 0.000 0.794 4 A HN -0.161 7.936 8.150 0.006 0.058 0.465 5 A N -2.372 120.456 122.820 0.013 0.000 2.285 5 A HA 0.303 4.637 4.320 0.024 0.000 0.310 5 A C -0.716 176.875 177.584 0.012 0.000 1.266 5 A CA -0.314 51.732 52.037 0.016 0.000 0.832 5 A CB 0.829 19.835 19.000 0.010 0.000 1.163 5 A HN -0.539 7.439 8.150 0.009 0.178 0.499 6 R N 3.984 124.496 120.500 0.020 0.000 2.609 6 R HA 0.129 4.473 4.340 0.007 0.000 0.326 6 R C -0.815 175.491 176.300 0.009 0.000 1.090 6 R CA -0.954 55.156 56.100 0.016 0.000 1.072 6 R CB 0.356 30.672 30.300 0.027 0.000 1.330 6 R HN 0.480 8.769 8.270 0.032 0.000 0.572 7 R N -1.544 118.952 120.500 -0.006 0.000 1.592 7 R HA -0.305 4.005 4.340 -0.049 0.000 0.402 7 R C 0.212 176.516 176.300 0.008 0.000 1.261 7 R CA 0.139 56.214 56.100 -0.042 0.000 0.987 7 R CB -0.494 29.732 30.300 -0.123 0.000 3.043 7 R HN -0.052 8.131 8.270 -0.001 0.087 0.493 8 R N 4.390 124.912 120.500 0.037 0.000 2.080 8 R HA -0.286 4.137 4.340 0.139 0.000 0.236 8 R C 1.806 178.184 176.300 0.129 0.000 1.137 8 R CA 2.493 58.656 56.100 0.106 0.000 0.943 8 R CB -0.454 29.915 30.300 0.116 0.000 0.846 8 R HN 0.507 8.790 8.270 0.021 0.000 0.431 9 A N -1.030 121.843 122.820 0.088 0.000 1.826 9 A HA -0.526 3.937 4.320 0.238 0.000 0.267 9 A C 1.428 179.236 177.584 0.374 0.000 2.510 9 A CA 3.306 55.465 52.037 0.203 0.000 0.865 9 A CB -0.967 17.939 19.000 -0.157 0.000 0.830 9 A HN 0.289 8.454 8.150 0.024 0.000 0.508 10 R N -0.705 120.096 120.500 0.501 0.000 2.222 10 R HA -0.476 4.116 4.340 0.421 0.000 0.235 10 R C 2.901 179.262 176.300 0.101 0.000 1.112 10 R CA 3.535 59.847 56.100 0.353 0.000 0.897 10 R CB -0.468 29.977 30.300 0.241 0.000 0.882 10 R HN 0.304 8.823 8.270 0.416 0.000 0.429 11 E N -1.754 118.459 120.200 0.022 0.000 2.153 11 E HA -0.248 3.870 4.350 -0.388 0.000 0.194 11 E C 2.259 178.901 176.600 0.069 0.000 0.988 11 E CA 2.118 58.410 56.400 -0.181 0.000 0.811 11 E CB -0.869 28.657 29.700 -0.290 0.000 0.746 11 E HN -0.152 8.251 8.360 0.071 0.000 0.466 12 C N 0.761 120.162 119.300 0.169 0.000 2.419 12 C HA -0.290 4.260 4.460 0.151 0.000 0.281 12 C C 1.607 176.551 174.990 -0.076 0.000 1.336 12 C CA 2.620 61.699 59.018 0.101 0.000 1.770 12 C CB -1.200 26.619 27.740 0.131 0.000 1.929 12 C HN 0.458 8.586 8.230 0.177 0.209 0.509 13 A N -0.830 121.957 122.820 -0.055 0.000 1.978 13 A HA -0.213 4.246 4.320 -0.292 -0.314 0.220 13 A C 1.388 178.862 177.584 -0.184 0.000 1.170 13 A CA 2.747 54.665 52.037 -0.198 0.000 0.636 13 A CB -1.033 17.840 19.000 -0.211 0.000 0.810 13 A HN 0.675 8.616 8.150 0.037 0.231 0.448 14 V N -1.263 118.588 119.914 -0.104 0.000 2.332 14 V HA -0.563 3.524 4.120 -0.055 0.000 0.248 14 V C 0.944 177.017 176.094 -0.035 0.000 1.055 14 V CA 4.031 66.298 62.300 -0.055 0.000 1.038 14 V CB 0.238 32.047 31.823 -0.023 0.000 0.651 14 V HN -0.670 7.451 8.190 -0.082 0.021 0.450 15 Q N -1.337 118.402 119.800 -0.102 0.000 2.096 15 Q HA -0.451 3.911 4.340 0.036 0.000 0.204 15 Q C 2.555 178.447 176.000 -0.180 0.000 0.982 15 Q CA 3.150 58.853 55.803 -0.165 0.000 0.850 15 Q CB -0.636 27.802 28.738 -0.500 0.000 0.901 15 Q HN -0.607 7.589 8.270 -0.110 0.008 0.422 16 A N -0.544 122.098 122.820 -0.297 0.000 1.969 16 A HA -0.233 4.039 4.320 -0.080 0.000 0.218 16 A C 1.960 179.532 177.584 -0.020 0.000 1.169 16 A CA 2.781 54.723 52.037 -0.158 0.000 0.635 16 A CB -0.708 18.161 19.000 -0.218 0.000 0.810 16 A HN -0.676 7.155 8.150 -0.371 0.096 0.445 17 L N -1.563 119.651 121.223 -0.015 0.000 2.131 17 L HA -0.376 4.035 4.340 0.118 0.000 0.210 17 L C 1.746 178.777 176.870 0.270 0.000 1.092 17 L CA 2.785 57.692 54.840 0.112 0.000 0.759 17 L CB -0.221 41.877 42.059 0.065 0.000 0.903 17 L HN 0.076 8.137 8.230 -0.081 0.121 0.435 18 Y N -0.585 119.747 120.300 0.053 0.000 2.263 18 Y HA -0.358 4.240 4.550 0.079 0.000 0.292 18 Y C 1.910 177.872 175.900 0.103 0.000 1.130 18 Y CA 1.349 59.490 58.100 0.069 0.000 1.179 18 Y CB -0.644 37.837 38.460 0.034 0.000 0.998 18 Y HN -0.105 8.166 8.280 0.220 0.141 0.532 19 S N 0.125 115.937 115.700 0.186 0.000 2.399 19 S HA -0.318 4.149 4.470 -0.006 0.000 0.231 19 S C 1.772 176.507 174.600 0.225 0.000 1.022 19 S CA 3.746 62.014 58.200 0.113 0.000 0.983 19 S CB -0.676 62.599 63.200 0.125 0.000 0.803 19 S HN -0.428 7.880 8.310 0.177 0.108 0.480 20 W N 1.720 123.052 121.300 0.055 0.000 2.358 20 W HA -0.321 4.364 4.660 0.041 0.000 0.303 20 W C 1.304 177.856 176.519 0.055 0.000 1.208 20 W CA 3.567 60.941 57.345 0.049 0.000 1.274 20 W CB -0.372 29.114 29.460 0.043 0.000 1.138 20 W HN -0.261 8.029 8.180 0.383 0.119 0.515 21 Q N -2.544 117.382 119.800 0.210 0.000 2.020 21 Q HA -0.326 3.974 4.340 -0.065 0.000 0.202 21 Q C 1.657 177.685 176.000 0.047 0.000 0.982 21 Q CA 3.026 58.872 55.803 0.072 0.000 0.838 21 Q CB -0.285 28.559 28.738 0.176 0.000 0.899 21 Q HN -0.573 7.893 8.270 0.326 0.000 0.423 22 L N -1.625 119.635 121.223 0.063 0.000 2.068 22 L HA -0.128 4.219 4.340 0.011 0.000 0.204 22 L C 2.251 179.135 176.870 0.023 0.000 1.076 22 L CA 1.981 56.827 54.840 0.010 0.000 0.753 22 L CB 0.288 42.305 42.059 -0.070 0.000 0.910 22 L HN -0.549 7.736 8.230 0.092 0.000 0.439 23 S N -2.584 113.152 115.700 0.060 0.000 2.357 23 S HA -0.116 4.386 4.470 0.053 0.000 0.221 23 S C 0.401 175.061 174.600 0.099 0.000 1.031 23 S CA 2.205 60.455 58.200 0.083 0.000 0.982 23 S CB 0.873 64.144 63.200 0.118 0.000 0.853 23 S HN 0.269 8.503 8.310 0.076 0.122 0.458 24 Q N -4.569 115.315 119.800 0.139 0.000 2.362 24 Q HA -0.433 3.998 4.340 -0.057 -0.126 0.220 24 Q C -0.610 175.512 176.000 0.204 0.000 0.713 24 Q CA 1.229 57.077 55.803 0.076 0.000 1.345 24 Q CB -2.349 26.375 28.738 -0.022 0.000 1.570 24 Q HN -0.002 8.256 8.270 0.189 0.126 0.701 25 N N -1.678 117.176 118.700 0.256 0.000 2.256 25 N HA -0.262 4.568 4.740 0.151 0.000 0.252 25 N C 1.078 176.759 175.510 0.286 0.000 1.274 25 N CA 0.580 53.757 53.050 0.212 0.000 0.872 25 N CB 0.552 39.134 38.487 0.158 0.000 0.982 25 N HN -0.377 8.071 8.380 0.247 0.081 0.445 26 D N -1.357 119.156 120.400 0.188 0.000 2.248 26 D HA -0.292 4.454 4.640 0.177 0.000 0.245 26 D C 0.904 177.332 176.300 0.213 0.000 1.217 26 D CA 3.612 57.713 54.000 0.169 0.000 1.039 26 D CB 0.320 41.173 40.800 0.088 0.000 1.615 26 D HN 0.315 8.768 8.370 0.138 0.000 0.568 27 I N -6.666 113.875 120.570 -0.048 0.000 4.116 27 I HA -0.203 3.340 4.170 -1.044 0.000 0.235 27 I C -0.818 175.063 176.117 -0.394 0.000 0.987 27 I CA 2.629 63.611 61.300 -0.529 0.000 1.513 27 I CB -0.527 37.217 38.000 -0.428 0.000 2.421 27 I HN -0.517 7.676 8.210 -0.030 0.000 0.570 28 A N 0.994 123.720 122.820 -0.156 0.000 1.858 28 A HA -0.189 4.123 4.320 -0.013 0.000 0.216 28 A C 1.038 178.676 177.584 0.090 0.000 1.190 28 A CA 3.486 55.513 52.037 -0.018 0.000 0.617 28 A CB -0.940 18.070 19.000 0.016 0.000 0.827 28 A HN 0.325 8.421 8.150 -0.090 0.000 0.443 29 D N -3.594 116.840 120.400 0.055 0.000 2.149 29 D HA -0.268 4.448 4.640 0.127 0.000 0.201 29 D C 2.092 178.446 176.300 0.091 0.000 0.972 29 D CA 2.590 56.644 54.000 0.090 0.000 0.835 29 D CB -0.686 40.150 40.800 0.060 0.000 0.966 29 D HN 0.147 8.532 8.370 0.026 0.000 0.476 30 V N 0.098 120.028 119.914 0.028 0.000 2.261 30 V HA -0.410 3.749 4.120 0.065 0.000 0.246 30 V C 1.026 177.131 176.094 0.018 0.000 1.047 30 V CA 3.723 66.040 62.300 0.028 0.000 1.015 30 V CB 0.227 32.057 31.823 0.011 0.000 0.642 30 V HN -0.409 7.779 8.190 -0.003 0.000 0.446 31 E N -0.076 120.059 120.200 -0.108 0.000 2.049 31 E HA -0.336 3.934 4.350 -0.134 0.000 0.198 31 E C 2.539 179.052 176.600 -0.146 0.000 1.007 31 E CA 2.742 59.017 56.400 -0.209 0.000 0.809 31 E CB -0.729 28.691 29.700 -0.466 0.000 0.749 31 E HN -0.551 7.696 8.360 -0.189 0.000 0.450 32 Y N -0.963 119.370 120.300 0.056 0.000 2.439 32 Y HA -0.275 4.373 4.550 0.162 0.000 0.292 32 Y C 2.140 178.129 175.900 0.148 0.000 1.130 32 Y CA 2.937 61.112 58.100 0.126 0.000 1.254 32 Y CB -0.465 38.069 38.460 0.123 0.000 1.000 32 Y HN -0.813 7.522 8.280 0.092 0.000 0.554 33 Q N 0.112 120.054 119.800 0.236 0.000 2.226 33 Q HA -0.407 4.027 4.340 0.157 0.000 0.204 33 Q C 1.712 177.820 176.000 0.180 0.000 0.975 33 Q CA 2.794 58.700 55.803 0.172 0.000 0.866 33 Q CB -1.300 27.509 28.738 0.117 0.000 0.915 33 Q HN -0.089 8.159 8.270 0.197 0.140 0.440 34 F N 0.817 120.798 119.950 0.051 0.000 2.161 34 F HA -0.202 4.346 4.527 0.035 0.000 0.300 34 F C 0.691 176.523 175.800 0.054 0.000 1.089 34 F CA 2.402 60.426 58.000 0.041 0.000 1.282 34 F CB -0.035 38.981 39.000 0.027 0.000 1.010 34 F HN -0.740 7.724 8.300 0.316 0.025 0.485 35 L N -2.955 118.540 121.223 0.454 0.000 1.994 35 L HA -0.429 4.164 4.340 0.422 0.000 0.208 35 L C 1.462 178.412 176.870 0.132 0.000 1.071 35 L CA 2.943 57.978 54.840 0.325 0.000 0.745 35 L CB -0.638 41.597 42.059 0.294 0.000 0.892 35 L HN -0.662 7.716 8.230 0.433 0.112 0.431 36 A N -3.858 119.027 122.820 0.110 0.000 1.930 36 A HA -0.251 4.096 4.320 0.045 0.000 0.217 36 A C 0.860 178.439 177.584 -0.009 0.000 1.175 36 A CA 1.541 53.607 52.037 0.049 0.000 0.627 36 A CB -0.099 18.935 19.000 0.058 0.000 0.815 36 A HN -0.710 7.534 8.150 0.157 0.000 0.443 37 E N -2.368 117.803 120.200 -0.049 0.000 2.392 37 E HA -0.160 4.145 4.350 -0.075 0.000 0.259 37 E C -0.545 175.942 176.600 -0.189 0.000 1.108 37 E CA 0.164 56.493 56.400 -0.118 0.000 0.916 37 E CB 0.579 30.188 29.700 -0.152 0.000 0.989 37 E HN -0.331 7.925 8.360 -0.020 0.092 0.432 38 Q N -3.899 115.806 119.800 -0.158 0.000 2.468 38 Q HA -0.349 3.924 4.340 -0.112 0.000 0.256 38 Q C -1.419 174.521 176.000 -0.100 0.000 0.984 38 Q CA 0.687 56.399 55.803 -0.151 0.000 1.110 38 Q CB -1.757 26.834 28.738 -0.245 0.000 1.527 38 Q HN 0.567 8.764 8.270 -0.122 0.000 0.535 39 D N -5.567 114.792 120.400 -0.069 0.000 3.514 39 D HA -0.412 4.215 4.640 -0.022 0.000 0.213 39 D C -0.067 176.220 176.300 -0.022 0.000 1.118 39 D CA 1.032 55.012 54.000 -0.034 0.000 1.071 39 D CB -1.204 39.581 40.800 -0.025 0.000 0.781 39 D HN -0.409 7.867 8.370 -0.070 0.052 0.384 40 V N 2.846 122.760 119.914 0.000 0.000 2.135 40 V HA -0.178 3.959 4.120 0.028 0.000 0.287 40 V C -0.761 175.353 176.094 0.034 0.000 1.607 40 V CA -0.606 61.715 62.300 0.035 0.000 1.585 40 V CB -1.517 30.364 31.823 0.097 0.000 1.470 40 V HN -0.190 8.003 8.190 0.004 0.000 0.513 41 K N 1.272 121.682 120.400 0.017 0.000 3.467 41 K HA -0.281 4.044 4.320 0.008 0.000 0.309 41 K C -1.555 175.049 176.600 0.008 0.000 1.350 41 K CA 0.804 57.099 56.287 0.013 0.000 0.934 41 K CB -0.387 32.124 32.500 0.019 0.000 1.312 41 K HN -0.464 7.729 8.250 0.009 0.063 0.461 42 D N -3.260 117.145 120.400 0.008 0.000 3.845 42 D HA -0.279 4.365 4.640 0.006 0.000 0.227 42 D C -1.354 174.947 176.300 0.003 0.000 1.092 42 D CA 1.420 55.423 54.000 0.005 0.000 1.148 42 D CB -0.786 40.014 40.800 0.000 0.000 0.803 42 D HN -0.034 8.290 8.370 0.008 0.051 0.395 43 V N -1.001 118.916 119.914 0.005 0.000 2.808 43 V HA 0.211 4.324 4.120 -0.011 0.000 0.308 43 V C -1.119 174.971 176.094 -0.006 0.000 1.099 43 V CA -1.386 60.910 62.300 -0.007 0.000 0.920 43 V CB 2.777 34.589 31.823 -0.019 0.000 1.014 43 V HN -0.463 7.735 8.190 0.014 0.000 0.425 44 D N 6.262 126.653 120.400 -0.014 0.000 2.346 44 D HA -0.050 4.594 4.640 0.005 0.000 0.260 44 D C 0.094 176.384 176.300 -0.016 0.000 1.252 44 D CA 0.749 54.745 54.000 -0.006 0.000 0.895 44 D CB 0.048 40.847 40.800 -0.001 0.000 1.097 44 D HN 0.170 8.529 8.370 -0.018 0.000 0.489 45 V N 2.369 122.294 119.914 0.018 0.000 3.166 45 V HA 0.243 4.347 4.120 -0.028 0.000 0.332 45 V C 0.297 176.444 176.094 0.087 0.000 1.434 45 V CA -1.980 60.347 62.300 0.045 0.000 1.121 45 V CB -0.417 31.476 31.823 0.117 0.000 1.062 45 V HN 0.197 8.407 8.190 0.033 0.000 0.489 46 L N 1.608 122.859 121.223 0.048 0.000 2.042 46 L HA -0.463 3.883 4.340 0.011 0.000 0.210 46 L C 1.692 178.567 176.870 0.008 0.000 1.076 46 L CA 3.314 58.158 54.840 0.006 0.000 0.749 46 L CB -0.173 41.860 42.059 -0.043 0.000 0.893 46 L HN -1.043 7.324 8.230 0.034 -0.117 0.432 47 Y N -1.471 118.815 120.300 -0.024 0.000 2.224 47 Y HA -0.305 4.215 4.550 -0.050 0.000 0.289 47 Y C 2.426 178.286 175.900 -0.068 0.000 1.146 47 Y CA 2.539 60.624 58.100 -0.026 0.000 1.182 47 Y CB -0.545 37.927 38.460 0.019 0.000 0.983 47 Y HN -0.397 7.975 8.280 0.161 0.004 0.524 48 F N -0.637 119.221 119.950 -0.153 0.000 2.202 48 F HA -0.322 3.983 4.527 -0.370 0.000 0.301 48 F C 2.401 177.332 175.800 -1.447 0.000 1.082 48 F CA 2.729 60.405 58.000 -0.540 0.000 1.313 48 F CB -0.549 38.289 39.000 -0.269 0.000 1.024 48 F HN -0.180 8.190 8.300 0.294 0.107 0.495 49 R N -1.657 118.365 120.500 -0.797 0.000 2.103 49 R HA -0.348 3.447 4.340 -0.907 0.000 0.242 49 R C 2.302 178.365 176.300 -0.394 0.000 1.142 49 R CA 3.184 58.896 56.100 -0.647 0.000 0.960 49 R CB -0.804 29.424 30.300 -0.121 0.000 0.858 49 R HN -0.422 7.526 8.270 -0.303 0.141 0.439 50 E N -1.638 118.424 120.200 -0.230 0.000 2.209 50 E HA -0.247 4.076 4.350 -0.044 0.000 0.196 50 E C 2.023 178.559 176.600 -0.107 0.000 0.993 50 E CA 1.926 58.272 56.400 -0.090 0.000 0.819 50 E CB -0.955 28.755 29.700 0.017 0.000 0.745 50 E HN -0.503 7.746 8.360 -0.177 0.005 0.477 51 L N -1.374 119.697 121.223 -0.254 0.000 2.079 51 L HA -0.313 3.920 4.340 -0.178 0.000 0.210 51 L C 1.992 178.894 176.870 0.053 0.000 1.081 51 L CA 2.420 57.149 54.840 -0.184 0.000 0.752 51 L CB -0.210 41.616 42.059 -0.387 0.000 0.896 51 L HN -0.516 7.305 8.230 -0.442 0.144 0.433 52 L N -3.874 117.478 121.223 0.216 0.000 2.141 52 L HA -0.280 4.132 4.340 0.119 0.000 0.209 52 L C 1.697 178.603 176.870 0.061 0.000 1.094 52 L CA 2.238 57.175 54.840 0.162 0.000 0.763 52 L CB -0.913 41.234 42.059 0.148 0.000 0.908 52 L HN -0.663 7.703 8.230 0.252 0.015 0.437 53 A N -1.660 121.197 122.820 0.062 0.000 1.978 53 A HA -0.277 4.071 4.320 0.047 0.000 0.220 53 A C 1.930 179.578 177.584 0.107 0.000 1.170 53 A CA 2.989 55.064 52.037 0.062 0.000 0.636 53 A CB -1.010 18.020 19.000 0.049 0.000 0.810 53 A HN -0.342 7.718 8.150 0.054 0.122 0.448 54 G N -2.721 106.177 108.800 0.163 0.000 2.440 54 G HA2 -0.304 3.791 3.960 0.224 0.000 0.218 54 G HA3 -0.304 3.943 3.960 0.478 0.000 0.218 54 G C 1.247 176.274 174.900 0.213 0.000 1.154 54 G CA 2.006 47.272 45.100 0.276 0.000 0.767 54 G HN -0.460 7.794 8.290 0.142 0.122 0.552 55 V N 1.946 121.963 119.914 0.172 0.000 2.515 55 V HA -0.428 3.707 4.120 0.025 0.000 0.250 55 V C 1.598 177.768 176.094 0.128 0.000 1.058 55 V CA 3.029 65.384 62.300 0.092 0.000 1.064 55 V CB -0.687 31.180 31.823 0.073 0.000 0.675 55 V HN -0.673 7.543 8.190 0.192 0.089 0.461 56 A N -2.210 120.686 122.820 0.126 0.000 2.066 56 A HA -0.124 4.355 4.320 0.264 0.000 0.218 56 A C 0.986 178.651 177.584 0.136 0.000 1.157 56 A CA 2.515 54.652 52.037 0.167 0.000 0.670 56 A CB 0.131 19.207 19.000 0.127 0.000 0.804 56 A HN -0.263 7.824 8.150 0.096 0.121 0.453 57 T N -7.571 107.051 114.554 0.114 0.000 3.043 57 T HA 0.105 4.507 4.350 0.087 0.000 0.272 57 T C -0.134 174.622 174.700 0.093 0.000 0.990 57 T CA -0.506 61.650 62.100 0.094 0.000 0.897 57 T CB 1.178 70.096 68.868 0.083 0.000 1.111 57 T HN -0.405 7.740 8.240 0.120 0.167 0.529 58 N N 1.203 119.967 118.700 0.107 0.000 2.381 58 N HA 0.353 5.165 4.740 0.120 0.000 0.257 58 N C -0.058 175.493 175.510 0.068 0.000 1.409 58 N CA -0.185 52.942 53.050 0.129 0.000 0.836 58 N CB 1.423 40.040 38.487 0.217 0.000 1.384 58 N HN 0.055 8.315 8.380 0.108 0.186 0.490 59 T N 2.928 117.512 114.554 0.050 0.000 2.684 59 T HA -0.311 4.022 4.350 -0.028 0.000 0.267 59 T C 1.008 175.690 174.700 -0.030 0.000 1.036 59 T CA 4.399 66.506 62.100 0.011 0.000 1.148 59 T CB -0.830 68.079 68.868 0.069 0.000 0.863 59 T HN -0.228 8.059 8.240 0.079 0.000 0.436 60 A N 1.200 124.026 122.820 0.010 0.000 1.978 60 A HA -0.258 4.047 4.320 -0.025 0.000 0.220 60 A C 1.163 178.756 177.584 0.015 0.000 1.170 60 A CA 2.576 54.614 52.037 0.002 0.000 0.636 60 A CB -1.141 17.871 19.000 0.020 0.000 0.810 60 A HN 0.197 8.367 8.150 0.034 0.000 0.448 61 Y N -1.775 118.474 120.300 -0.085 0.000 2.181 61 Y HA -0.339 4.163 4.550 -0.080 0.000 0.288 61 Y C 1.585 177.401 175.900 -0.141 0.000 1.146 61 Y CA 1.495 59.530 58.100 -0.108 0.000 1.164 61 Y CB -0.765 37.618 38.460 -0.128 0.000 0.982 61 Y HN -0.527 7.698 8.280 0.131 0.134 0.515 62 L N -1.598 119.274 121.223 -0.584 0.000 2.201 62 L HA -0.377 3.393 4.340 -0.949 0.000 0.212 62 L C 2.118 178.793 176.870 -0.326 0.000 1.105 62 L CA 2.518 56.977 54.840 -0.635 0.000 0.775 62 L CB -0.679 41.096 42.059 -0.473 0.000 0.913 62 L HN -0.287 7.634 8.230 -0.347 0.101 0.440 63 D N -1.032 119.244 120.400 -0.206 0.000 2.265 63 D HA -0.327 4.208 4.640 -0.175 0.000 0.208 63 D C 1.520 177.733 176.300 -0.145 0.000 0.977 63 D CA 2.839 56.746 54.000 -0.155 0.000 0.871 63 D CB -0.601 40.139 40.800 -0.100 0.000 0.925 63 D HN -0.024 8.090 8.370 -0.176 0.150 0.485 64 G N -0.825 107.904 108.800 -0.118 0.000 2.422 64 G HA2 -0.227 3.703 3.960 -0.051 0.000 0.218 64 G HA3 -0.227 3.719 3.960 -0.023 0.000 0.218 64 G C 1.412 176.266 174.900 -0.076 0.000 1.146 64 G CA 1.627 46.687 45.100 -0.067 0.000 0.769 64 G HN -0.531 7.517 8.290 -0.134 0.162 0.547 65 L N -0.706 120.453 121.223 -0.108 0.000 2.056 65 L HA -0.218 4.188 4.340 -0.001 -0.067 0.207 65 L C 2.193 179.042 176.870 -0.035 0.000 1.078 65 L CA 2.532 57.350 54.840 -0.038 0.000 0.749 65 L CB -0.139 41.901 42.059 -0.031 0.000 0.901 65 L HN -0.581 7.431 8.230 -0.171 0.115 0.433 66 M N -2.497 116.961 119.600 -0.236 0.000 2.419 66 M HA -0.253 3.396 4.480 -1.385 0.000 0.264 66 M C 2.288 178.301 176.300 -0.478 0.000 1.082 66 M CA 2.580 57.437 55.300 -0.739 0.000 1.119 66 M CB -0.622 31.534 32.600 -0.740 0.000 1.398 66 M HN -0.656 7.428 8.290 -0.213 0.078 0.453 67 K N 1.618 121.882 120.400 -0.227 0.000 2.066 67 K HA -0.290 3.949 4.320 -0.134 0.000 0.221 67 K C -0.737 175.808 176.600 -0.091 0.000 1.056 67 K CA 4.090 60.298 56.287 -0.131 0.000 0.950 67 K CB -1.855 30.602 32.500 -0.071 0.000 0.726 67 K HN 0.148 8.051 8.250 -0.191 0.232 0.456 68 P HA -0.147 4.284 4.420 0.019 0.000 0.219 68 P C -1.078 176.274 177.300 0.086 0.000 1.150 68 P CA 1.001 64.120 63.100 0.032 0.000 0.814 68 P CB 0.466 32.207 31.700 0.068 0.000 0.787 69 Y N -2.622 117.674 120.300 -0.007 0.000 2.332 69 Y HA 0.221 4.789 4.550 0.031 0.000 0.326 69 Y C -2.289 173.634 175.900 0.039 0.000 0.978 69 Y CA -1.666 56.444 58.100 0.016 0.000 1.205 69 Y CB 0.838 39.286 38.460 -0.020 0.000 1.131 69 Y HN -0.255 7.835 8.280 -0.068 0.148 0.462 70 L N 4.621 125.849 121.223 0.009 0.000 2.519 70 L HA 0.134 4.342 4.340 -0.220 0.000 0.194 70 L C -0.101 176.821 176.870 0.088 0.000 1.072 70 L CA -0.031 54.775 54.840 -0.057 0.000 0.845 70 L CB 0.815 42.843 42.059 -0.051 0.000 1.138 70 L HN 0.290 8.585 8.230 0.108 0.000 0.487 71 S N -4.159 111.627 115.700 0.143 0.000 3.990 71 S HA -0.267 4.281 4.470 0.129 0.000 0.346 71 S C 0.287 174.909 174.600 0.035 0.000 1.030 71 S CA 0.190 58.462 58.200 0.120 0.000 1.011 71 S CB -0.092 63.200 63.200 0.152 0.000 0.863 71 S HN 0.136 8.531 8.310 0.141 0.000 0.485 72 R N -4.929 115.585 120.500 0.024 0.000 1.373 72 R HA -0.344 3.997 4.340 0.002 0.000 0.053 72 R C -1.216 175.080 176.300 -0.008 0.000 0.951 72 R CA 2.360 58.461 56.100 0.001 0.000 1.972 72 R CB -0.658 29.636 30.300 -0.010 0.000 0.285 72 R HN 0.191 8.483 8.270 0.037 0.000 0.723 73 L N -3.735 117.483 121.223 -0.008 0.000 2.505 73 L HA 0.274 4.600 4.340 -0.023 0.000 0.259 73 L C -0.156 176.707 176.870 -0.011 0.000 0.952 73 L CA -0.655 54.175 54.840 -0.016 0.000 0.840 73 L CB 2.399 44.446 42.059 -0.020 0.000 1.358 73 L HN -0.212 7.933 8.230 -0.003 0.084 0.409 74 L N 0.819 122.030 121.223 -0.021 0.000 2.109 74 L HA -0.076 4.269 4.340 0.009 0.000 0.207 74 L C 1.175 178.039 176.870 -0.010 0.000 1.086 74 L CA 2.728 57.560 54.840 -0.013 0.000 0.760 74 L CB 0.276 42.315 42.059 -0.033 0.000 0.910 74 L HN 0.269 8.480 8.230 -0.032 0.000 0.437 75 E N -2.411 117.777 120.200 -0.020 0.000 2.274 75 E HA -0.251 4.087 4.350 -0.019 0.000 0.194 75 E C 0.950 177.539 176.600 -0.019 0.000 0.996 75 E CA 2.061 58.449 56.400 -0.020 0.000 0.840 75 E CB 0.038 29.723 29.700 -0.025 0.000 0.772 75 E HN 0.002 8.347 8.360 -0.025 0.000 0.491 76 E N -2.951 117.237 120.200 -0.019 0.000 2.028 76 E HA -0.187 4.150 4.350 -0.021 0.000 0.190 76 E C 0.964 177.547 176.600 -0.029 0.000 0.984 76 E CA 0.926 57.312 56.400 -0.023 0.000 0.800 76 E CB 0.234 29.919 29.700 -0.025 0.000 0.758 76 E HN -0.318 7.891 8.360 -0.018 0.141 0.448 77 L N -0.135 121.076 121.223 -0.021 0.000 2.503 77 L HA -0.203 4.109 4.340 -0.046 0.000 0.287 77 L C 0.090 176.940 176.870 -0.033 0.000 1.252 77 L CA 0.643 55.471 54.840 -0.021 0.000 0.835 77 L CB 1.057 43.135 42.059 0.031 0.000 1.099 77 L HN -0.762 7.463 8.230 -0.009 0.000 0.516 78 G N -0.338 108.439 108.800 -0.039 0.000 2.113 78 G HA2 -0.287 3.628 3.960 -0.075 0.000 0.263 78 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.263 78 G C 0.728 175.563 174.900 -0.110 0.000 0.954 78 G CA 0.462 45.523 45.100 -0.065 0.000 0.996 78 G HN 0.302 8.571 8.290 -0.035 0.000 0.381 79 Q N 5.759 125.443 119.800 -0.194 0.000 1.978 79 Q HA -0.503 3.733 4.340 -0.173 0.000 0.211 79 Q C 2.242 178.042 176.000 -0.333 0.000 1.013 79 Q CA 3.989 59.606 55.803 -0.310 0.000 0.869 79 Q CB -0.417 27.958 28.738 -0.605 0.000 0.953 79 Q HN 0.621 8.786 8.270 -0.176 0.000 0.415 80 V N -4.748 114.886 119.914 -0.467 0.000 2.261 80 V HA -0.322 3.668 4.120 -0.217 0.000 0.246 80 V C 1.925 177.968 176.094 -0.084 0.000 1.047 80 V CA 3.984 66.135 62.300 -0.248 0.000 1.015 80 V CB -1.331 30.397 31.823 -0.157 0.000 0.642 80 V HN -0.004 7.822 8.190 -0.608 0.000 0.446 81 E N 1.874 122.040 120.200 -0.056 0.000 2.070 81 E HA -0.365 3.998 4.350 0.021 0.000 0.197 81 E C 2.736 179.343 176.600 0.011 0.000 1.004 81 E CA 3.566 59.967 56.400 0.002 0.000 0.805 81 E CB -0.554 29.159 29.700 0.021 0.000 0.744 81 E HN 0.139 8.447 8.360 -0.087 0.000 0.451 82 K N -0.875 119.530 120.400 0.009 0.000 2.103 82 K HA -0.334 4.050 4.320 0.107 0.000 0.207 82 K C 2.282 178.907 176.600 0.042 0.000 1.048 82 K CA 3.006 59.323 56.287 0.051 0.000 0.930 82 K CB -0.167 32.353 32.500 0.033 0.000 0.716 82 K HN 0.580 8.681 8.250 -0.024 0.135 0.444 83 A N -0.720 122.105 122.820 0.008 0.000 1.929 83 A HA -0.171 4.174 4.320 0.041 0.000 0.216 83 A C 2.135 179.718 177.584 -0.002 0.000 1.176 83 A CA 2.782 54.830 52.037 0.019 0.000 0.628 83 A CB -0.755 18.259 19.000 0.023 0.000 0.816 83 A HN -0.415 7.621 8.150 -0.024 0.099 0.444 84 V N 0.036 119.937 119.914 -0.022 0.000 2.287 84 V HA -0.597 3.464 4.120 -0.098 0.000 0.248 84 V C 2.072 178.133 176.094 -0.056 0.000 1.053 84 V CA 4.564 66.823 62.300 -0.069 0.000 1.027 84 V CB 0.218 31.991 31.823 -0.084 0.000 0.646 84 V HN 0.404 8.377 8.190 -0.017 0.206 0.447 85 L N -3.068 118.150 121.223 -0.008 0.000 2.141 85 L HA -0.361 3.968 4.340 -0.018 0.000 0.209 85 L C 1.617 178.516 176.870 0.048 0.000 1.094 85 L CA 2.661 57.513 54.840 0.020 0.000 0.763 85 L CB -0.697 41.401 42.059 0.065 0.000 0.908 85 L HN 0.091 8.327 8.230 0.010 0.000 0.437 86 R N 0.030 120.558 120.500 0.046 0.000 2.083 86 R HA -0.367 3.988 4.340 0.025 0.000 0.237 86 R C 2.459 178.760 176.300 0.002 0.000 1.137 86 R CA 3.444 59.559 56.100 0.024 0.000 0.951 86 R CB -0.268 30.048 30.300 0.027 0.000 0.851 86 R HN -0.618 7.557 8.270 0.043 0.121 0.434 87 I N -2.003 118.568 120.570 0.002 0.000 2.394 87 I HA -0.404 3.796 4.170 0.050 0.000 0.251 87 I C 1.562 177.695 176.117 0.027 0.000 1.136 87 I CA 3.273 64.582 61.300 0.015 0.000 1.425 87 I CB -0.267 37.718 38.000 -0.024 0.000 1.079 87 I HN -0.433 7.773 8.210 -0.007 0.000 0.425 88 A N 0.012 122.832 122.820 -0.000 0.000 1.972 88 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 88 A C 1.829 179.432 177.584 0.032 0.000 1.169 88 A CA 2.975 55.013 52.037 0.002 0.000 0.635 88 A CB -1.044 17.942 19.000 -0.024 0.000 0.810 88 A HN -0.563 7.459 8.150 -0.013 0.120 0.446 89 L N -2.852 118.385 121.223 0.023 0.000 2.046 89 L HA -0.381 3.971 4.340 0.020 0.000 0.208 89 L C 2.539 179.425 176.870 0.026 0.000 1.077 89 L CA 2.758 57.594 54.840 -0.006 0.000 0.747 89 L CB -0.524 41.480 42.059 -0.091 0.000 0.896 89 L HN -0.429 7.674 8.230 0.015 0.137 0.432 90 Y N -0.777 119.471 120.300 -0.086 0.000 2.352 90 Y HA -0.291 4.218 4.550 -0.068 0.000 0.292 90 Y C 1.562 177.453 175.900 -0.015 0.000 1.136 90 Y CA -0.149 57.916 58.100 -0.059 0.000 1.227 90 Y CB -0.986 37.441 38.460 -0.056 0.000 0.991 90 Y HN -0.745 7.511 8.280 0.102 0.086 0.545 91 E N -0.085 120.202 120.200 0.144 0.000 2.130 91 E HA -0.410 3.960 4.350 0.034 0.000 0.196 91 E C 1.895 178.545 176.600 0.083 0.000 0.998 91 E CA 3.542 59.984 56.400 0.069 0.000 0.806 91 E CB -0.344 29.380 29.700 0.040 0.000 0.738 91 E HN -0.499 7.796 8.360 0.126 0.140 0.459 92 L N -4.507 116.783 121.223 0.111 0.000 2.093 92 L HA -0.255 4.151 4.340 0.109 0.000 0.208 92 L C 2.105 179.056 176.870 0.135 0.000 1.085 92 L CA 2.868 57.780 54.840 0.120 0.000 0.755 92 L CB -0.126 42.008 42.059 0.125 0.000 0.904 92 L HN -0.646 7.532 8.230 0.113 0.119 0.435 93 S N -1.246 114.573 115.700 0.198 0.000 2.362 93 S HA -0.186 4.398 4.470 0.190 0.000 0.221 93 S C 1.567 176.238 174.600 0.118 0.000 1.032 93 S CA 2.509 60.849 58.200 0.233 0.000 0.973 93 S CB 0.042 63.537 63.200 0.491 0.000 0.849 93 S HN -0.521 7.829 8.310 0.240 0.103 0.465 94 K N -0.359 120.068 120.400 0.045 0.000 2.476 94 K HA 0.121 4.404 4.320 -0.062 0.000 0.196 94 K C -1.165 175.424 176.600 -0.019 0.000 1.025 94 K CA -2.081 54.169 56.287 -0.061 0.000 1.138 94 K CB -0.697 31.678 32.500 -0.208 0.000 0.860 94 K HN -0.004 8.189 8.250 0.084 0.108 0.515 95 R N 0.295 120.810 120.500 0.025 0.000 2.770 95 R HA -0.266 4.128 4.340 0.027 -0.037 0.361 95 R C 1.035 177.344 176.300 0.014 0.000 0.860 95 R CA 0.828 56.945 56.100 0.029 0.000 1.071 95 R CB -1.101 29.230 30.300 0.051 0.000 0.907 95 R HN -0.930 7.157 8.270 0.052 0.214 0.403 96 S N 4.022 119.726 115.700 0.006 0.000 2.359 96 S HA -0.239 4.225 4.470 -0.010 0.000 0.222 96 S C 0.794 175.397 174.600 0.006 0.000 1.038 96 S CA 2.168 60.368 58.200 0.000 0.000 1.051 96 S CB 0.195 63.396 63.200 0.002 0.000 0.944 96 S HN 0.237 8.552 8.310 0.009 0.000 0.433 97 D N -1.896 118.511 120.400 0.011 0.000 2.848 97 D HA 0.081 4.729 4.640 0.014 0.000 0.303 97 D C -2.012 174.297 176.300 0.016 0.000 1.665 97 D CA 0.394 54.402 54.000 0.012 0.000 0.807 97 D CB 0.169 40.973 40.800 0.008 0.000 1.288 97 D HN -0.244 8.134 8.370 0.013 0.000 0.441 98 V N 1.884 121.810 119.914 0.021 0.000 2.604 98 V HA 0.421 4.549 4.120 0.014 0.000 0.305 98 V C -1.668 174.447 176.094 0.036 0.000 1.043 98 V CA -3.513 58.799 62.300 0.019 0.000 0.888 98 V CB 2.961 34.792 31.823 0.012 0.000 0.995 98 V HN -0.445 7.759 8.190 0.023 0.000 0.429 99 P HA 0.052 4.538 4.420 0.109 0.000 0.291 99 P C -1.074 176.283 177.300 0.096 0.000 1.287 99 P CA -0.017 63.127 63.100 0.074 0.000 0.767 99 P CB 0.706 32.427 31.700 0.035 0.000 1.290 100 Y N -4.545 115.759 120.300 0.007 0.000 2.353 100 Y HA -0.012 4.544 4.550 0.009 0.000 0.294 100 Y C 1.192 177.090 175.900 -0.003 0.000 1.135 100 Y CA 2.435 60.538 58.100 0.006 0.000 1.176 100 Y CB -0.354 38.111 38.460 0.010 0.000 1.124 100 Y HN -0.198 8.289 8.280 0.344 0.000 0.537 101 K N 0.138 119.745 120.400 -1.321 0.000 2.152 101 K HA -0.285 3.437 4.320 -0.997 0.000 0.206 101 K C 2.335 178.699 176.600 -0.394 0.000 1.048 101 K CA 2.945 58.637 56.287 -0.993 0.000 0.933 101 K CB -0.988 30.990 32.500 -0.870 0.000 0.721 101 K HN 0.179 7.503 8.250 -1.543 0.000 0.447 102 V N -2.220 117.538 119.914 -0.260 0.000 2.407 102 V HA -0.309 3.734 4.120 -0.127 0.000 0.248 102 V C 1.245 177.279 176.094 -0.100 0.000 1.055 102 V CA 2.515 64.734 62.300 -0.135 0.000 1.049 102 V CB -0.310 31.465 31.823 -0.080 0.000 0.662 102 V HN -0.256 7.754 8.190 -0.269 0.019 0.455 103 A N -1.058 121.709 122.820 -0.088 0.000 2.019 103 A HA -0.174 4.382 4.320 -0.039 -0.259 0.219 103 A C 2.289 179.834 177.584 -0.065 0.000 1.164 103 A CA 2.503 54.510 52.037 -0.050 0.000 0.644 103 A CB -0.714 18.280 19.000 -0.009 0.000 0.805 103 A HN -0.403 7.574 8.150 -0.100 0.112 0.449 104 I N -1.554 118.957 120.570 -0.098 0.000 2.264 104 I HA -0.460 3.659 4.170 -0.084 0.000 0.248 104 I C 0.970 177.040 176.117 -0.078 0.000 1.111 104 I CA 2.070 63.313 61.300 -0.096 0.000 1.382 104 I CB -0.578 37.347 38.000 -0.126 0.000 1.060 104 I HN -0.562 7.418 8.210 -0.139 0.146 0.418 105 N N -1.803 116.853 118.700 -0.073 0.000 2.272 105 N HA -0.341 4.373 4.740 -0.044 0.000 0.185 105 N C 2.329 177.818 175.510 -0.034 0.000 1.014 105 N CA 3.055 56.076 53.050 -0.049 0.000 0.870 105 N CB 0.022 38.482 38.487 -0.045 0.000 0.975 105 N HN -0.480 7.731 8.380 -0.087 0.117 0.433 106 E N -0.515 119.659 120.200 -0.042 0.000 2.152 106 E HA -0.183 4.152 4.350 -0.026 0.000 0.192 106 E C 1.163 177.733 176.600 -0.051 0.000 0.983 106 E CA 2.525 58.899 56.400 -0.044 0.000 0.818 106 E CB -0.130 29.534 29.700 -0.060 0.000 0.758 106 E HN -0.427 7.758 8.360 -0.051 0.145 0.467 107 A N 0.704 123.490 122.820 -0.056 0.000 1.859 107 A HA -0.444 3.833 4.320 -0.071 0.000 0.218 107 A C 1.595 179.170 177.584 -0.015 0.000 1.242 107 A CA 3.315 55.318 52.037 -0.058 0.000 0.661 107 A CB -0.793 18.157 19.000 -0.084 0.000 0.842 107 A HN -0.644 7.344 8.150 -0.060 0.126 0.455 108 I N -3.033 117.542 120.570 0.009 0.000 2.236 108 I HA -0.498 3.876 4.170 0.102 -0.143 0.249 108 I C 3.226 179.386 176.117 0.072 0.000 1.102 108 I CA 3.348 64.689 61.300 0.068 0.000 1.365 108 I CB -0.666 37.385 38.000 0.083 0.000 1.051 108 I HN -0.342 7.862 8.210 -0.010 0.000 0.420 109 E N 0.166 120.398 120.200 0.053 0.000 2.051 109 E HA -0.273 4.138 4.350 0.102 0.000 0.192 109 E C 2.243 178.964 176.600 0.202 0.000 0.991 109 E CA 3.140 59.602 56.400 0.105 0.000 0.799 109 E CB 0.094 29.846 29.700 0.086 0.000 0.748 109 E HN -0.677 7.602 8.360 0.026 0.097 0.449 110 L N -5.258 115.988 121.223 0.038 0.000 2.610 110 L HA -0.057 4.214 4.340 -0.114 0.000 0.232 110 L C -0.079 176.851 176.870 0.101 0.000 1.149 110 L CA 1.062 55.849 54.840 -0.089 0.000 0.872 110 L CB -0.704 41.145 42.059 -0.350 0.000 0.992 110 L HN 0.542 8.576 8.230 -0.028 0.179 0.447 111 A N -4.948 117.946 122.820 0.123 0.000 2.551 111 A HA 0.235 4.626 4.320 0.117 0.000 0.252 111 A C -0.674 176.995 177.584 0.142 0.000 1.199 111 A CA 0.481 52.590 52.037 0.121 0.000 0.972 111 A CB 0.645 19.702 19.000 0.094 0.000 1.153 111 A HN -0.511 7.485 8.150 0.115 0.223 0.559 112 K N -3.581 116.901 120.400 0.136 0.000 2.436 112 K HA 0.303 4.838 4.320 0.073 -0.171 0.198 112 K C 0.513 177.138 176.600 0.041 0.000 1.174 112 K CA 1.055 57.380 56.287 0.062 0.000 0.951 112 K CB 1.739 34.216 32.500 -0.039 0.000 1.040 112 K HN -0.574 7.658 8.250 0.170 0.120 0.536 113 S N -2.464 113.294 115.700 0.097 0.000 2.554 113 S HA 0.066 4.502 4.470 -0.056 0.000 0.227 113 S C 0.491 175.012 174.600 -0.131 0.000 1.050 113 S CA 0.900 59.084 58.200 -0.028 0.000 0.927 113 S CB 1.271 64.428 63.200 -0.072 0.000 0.859 113 S HN -0.319 8.118 8.310 0.212 0.000 0.494 114 F N 0.205 120.155 119.950 -0.001 0.000 2.749 114 F HA 0.072 4.601 4.527 0.002 0.000 0.300 114 F C -0.951 174.845 175.800 -0.007 0.000 1.103 114 F CA 0.080 58.079 58.000 -0.002 0.000 1.342 114 F CB 1.029 40.024 39.000 -0.008 0.000 1.098 114 F HN -0.735 7.819 8.300 0.423 0.000 0.586 115 G N -2.690 106.195 108.800 0.142 0.000 3.190 115 G HA2 0.274 4.264 3.960 0.051 0.000 0.191 115 G HA3 0.274 4.371 3.960 0.069 -0.096 0.191 115 G C -1.859 173.070 174.900 0.048 0.000 1.523 115 G CA -0.606 44.537 45.100 0.073 0.000 0.842 115 G HN -0.468 7.856 8.290 0.144 0.052 0.782 116 A N -1.352 121.499 122.820 0.052 0.000 2.486 116 A HA 0.365 4.708 4.320 0.038 0.000 0.289 116 A C -2.026 175.606 177.584 0.080 0.000 1.176 116 A CA -0.770 51.296 52.037 0.048 0.000 0.757 116 A CB 2.159 21.178 19.000 0.032 0.000 1.337 116 A HN 0.166 8.624 8.150 0.061 -0.271 0.423 117 E N -1.521 118.728 120.200 0.083 0.000 3.751 117 E HA 0.023 4.495 4.350 0.204 0.000 0.281 117 E C 0.715 177.423 176.600 0.181 0.000 1.086 117 E CA -0.128 56.366 56.400 0.156 0.000 1.579 117 E CB 1.385 31.145 29.700 0.100 0.000 1.666 117 E HN 0.148 8.543 8.360 0.058 0.000 0.655 118 D N -3.473 117.061 120.400 0.223 0.000 4.435 118 D HA -0.334 4.354 4.640 0.079 0.000 0.221 118 D C 0.833 177.111 176.300 -0.037 0.000 1.021 118 D CA 2.729 56.778 54.000 0.083 0.000 2.165 118 D CB -1.311 39.508 40.800 0.031 0.000 1.159 118 D HN 0.338 8.880 8.370 0.287 0.000 0.408 119 S N 3.073 118.761 115.700 -0.021 0.000 3.266 119 S HA 0.224 4.622 4.470 -0.120 0.000 0.209 119 S C -0.548 174.057 174.600 0.008 0.000 1.409 119 S CA -0.428 57.731 58.200 -0.067 0.000 1.179 119 S CB -1.137 62.005 63.200 -0.096 0.000 1.218 119 S HN 0.243 8.524 8.310 0.018 0.040 0.514 120 H N -0.841 118.265 119.070 0.060 0.000 2.439 120 H HA 0.243 4.837 4.556 0.063 0.000 0.299 120 H C 0.789 176.157 175.328 0.067 0.000 1.033 120 H CA 1.635 57.719 56.048 0.060 0.000 1.348 120 H CB 0.556 30.343 29.762 0.041 0.000 1.449 120 H HN -0.613 7.316 8.280 -0.462 0.073 0.544 121 K N -0.845 119.368 120.400 -0.312 0.000 2.097 121 K HA -0.317 4.058 4.320 0.093 0.000 0.206 121 K C 1.579 178.169 176.600 -0.017 0.000 1.049 121 K CA 2.680 58.923 56.287 -0.074 0.000 0.933 121 K CB -0.878 31.520 32.500 -0.169 0.000 0.717 121 K HN -0.075 7.480 8.250 -1.158 0.000 0.442 122 F N -1.153 118.712 119.950 -0.142 0.000 2.202 122 F HA -0.301 4.167 4.527 -0.099 0.000 0.301 122 F C 1.023 176.752 175.800 -0.118 0.000 1.082 122 F CA 1.866 59.801 58.000 -0.109 0.000 1.313 122 F CB 0.003 38.946 39.000 -0.095 0.000 1.024 122 F HN -0.286 8.043 8.300 0.073 0.015 0.495 123 V N -2.578 117.398 119.914 0.104 0.000 2.407 123 V HA -0.584 3.520 4.120 -0.027 0.000 0.248 123 V C 0.965 176.947 176.094 -0.186 0.000 1.055 123 V CA 4.009 66.294 62.300 -0.025 0.000 1.049 123 V CB -0.051 31.801 31.823 0.048 0.000 0.662 123 V HN -0.483 7.687 8.190 0.176 0.126 0.455 124 N N 0.619 119.243 118.700 -0.126 0.000 2.069 124 N HA -0.370 4.302 4.740 -0.113 0.000 0.191 124 N C 1.895 177.276 175.510 -0.215 0.000 1.031 124 N CA 3.122 56.092 53.050 -0.133 0.000 0.852 124 N CB -0.448 37.996 38.487 -0.072 0.000 1.018 124 N HN -0.500 7.741 8.380 -0.057 0.104 0.423 125 G N -0.909 107.712 108.800 -0.298 0.000 2.432 125 G HA2 -0.288 3.537 3.960 -0.224 0.000 0.219 125 G HA3 -0.288 3.428 3.960 -0.407 0.000 0.219 125 G C 1.091 175.750 174.900 -0.402 0.000 1.135 125 G CA 1.940 46.838 45.100 -0.336 0.000 0.767 125 G HN -0.468 7.640 8.290 -0.303 0.000 0.550 126 V N -0.808 118.742 119.914 -0.607 0.000 2.332 126 V HA -0.461 3.185 4.120 -0.789 0.000 0.248 126 V C 1.030 176.826 176.094 -0.496 0.000 1.055 126 V CA 3.375 65.146 62.300 -0.882 0.000 1.038 126 V CB -0.045 30.816 31.823 -1.603 0.000 0.651 126 V HN -0.943 6.748 8.190 -0.635 0.117 0.450 127 L N -0.292 120.742 121.223 -0.316 0.000 2.141 127 L HA -0.320 3.974 4.340 -0.076 0.000 0.209 127 L C 1.947 178.792 176.870 -0.043 0.000 1.094 127 L CA 2.575 57.339 54.840 -0.127 0.000 0.763 127 L CB -0.683 41.313 42.059 -0.105 0.000 0.908 127 L HN -0.645 7.291 8.230 -0.334 0.094 0.437 128 D N -0.296 120.057 120.400 -0.079 0.000 2.097 128 D HA -0.284 4.373 4.640 0.029 0.000 0.195 128 D C 1.763 178.096 176.300 0.055 0.000 0.989 128 D CA 3.321 57.317 54.000 -0.007 0.000 0.827 128 D CB 0.173 40.941 40.800 -0.054 0.000 0.966 128 D HN -0.468 7.683 8.370 -0.151 0.129 0.456 129 K N -3.240 117.165 120.400 0.009 0.000 2.098 129 K HA -0.077 4.272 4.320 0.049 0.000 0.203 129 K C 1.799 178.455 176.600 0.093 0.000 1.051 129 K CA 1.244 57.561 56.287 0.051 0.000 0.957 129 K CB -0.140 32.390 32.500 0.050 0.000 0.738 129 K HN -0.453 7.762 8.250 -0.059 0.000 0.447 130 A N -2.028 120.873 122.820 0.135 0.000 2.014 130 A HA -0.035 4.481 4.320 0.148 -0.108 0.218 130 A C 1.117 178.765 177.584 0.107 0.000 1.163 130 A CA 2.098 54.236 52.037 0.168 0.000 0.652 130 A CB 0.116 19.314 19.000 0.330 0.000 0.808 130 A HN 0.263 8.356 8.150 0.093 0.113 0.449 131 A N -1.226 121.670 122.820 0.127 0.000 1.873 131 A HA -0.058 4.349 4.320 0.145 0.000 0.215 131 A C -1.177 176.478 177.584 0.118 0.000 1.186 131 A CA 2.753 54.904 52.037 0.190 0.000 0.616 131 A CB -2.029 17.175 19.000 0.339 0.000 0.823 131 A HN 0.246 8.328 8.150 0.118 0.139 0.442 132 P HA 0.084 4.216 4.420 -0.481 0.000 0.249 132 P C -1.635 175.602 177.300 -0.105 0.000 1.686 132 P CA 0.263 63.229 63.100 -0.224 0.000 0.873 132 P CB -1.490 30.084 31.700 -0.209 0.000 1.828 133 V N -0.547 119.341 119.914 -0.043 0.000 3.415 133 V HA -0.027 4.079 4.120 -0.023 0.000 0.204 133 V C 0.573 176.681 176.094 0.024 0.000 1.365 133 V CA 0.930 63.224 62.300 -0.009 0.000 1.310 133 V CB 1.408 33.235 31.823 0.008 0.000 1.231 133 V HN -0.018 8.052 8.190 -0.021 0.108 0.538 134 I N -1.251 119.351 120.570 0.052 0.000 2.567 134 I HA -0.340 3.952 4.170 0.204 0.000 0.257 134 I C -0.755 175.418 176.117 0.094 0.000 1.184 134 I CA 1.936 63.311 61.300 0.126 0.000 1.451 134 I CB 0.476 38.554 38.000 0.130 0.000 1.089 134 I HN -0.288 7.944 8.210 0.036 0.000 0.441 135 R N -1.730 118.786 120.500 0.026 0.000 2.797 135 R HA 0.344 4.690 4.340 0.010 0.000 0.274 135 R C -2.572 173.666 176.300 -0.104 0.000 1.652 135 R CA -2.056 54.039 56.100 -0.009 0.000 1.175 135 R CB 1.285 31.599 30.300 0.024 0.000 1.283 135 R HN -0.945 7.350 8.270 0.001 -0.024 0.513 136 P HA 0.293 4.607 4.420 -0.177 0.000 0.237 136 P C -1.185 176.043 177.300 -0.121 0.000 1.723 136 P CA -0.542 62.485 63.100 -0.122 0.000 0.882 136 P CB -1.334 30.325 31.700 -0.068 0.000 1.810 137 N N 0.520 119.132 118.700 -0.146 0.000 2.416 137 N HA -0.195 4.512 4.740 -0.054 0.000 0.177 137 N C -0.519 174.929 175.510 -0.102 0.000 1.036 137 N CA 0.085 53.083 53.050 -0.088 0.000 0.901 137 N CB 0.949 39.417 38.487 -0.032 0.000 0.976 137 N HN -0.372 7.783 8.380 -0.186 0.114 0.444 138 K N -1.186 119.069 120.400 -0.241 0.000 4.430 138 K HA -0.340 3.777 4.320 -0.338 0.000 0.283 138 K C -0.183 176.433 176.600 0.027 0.000 0.845 138 K CA 0.460 56.645 56.287 -0.169 0.000 0.819 138 K CB -2.575 29.864 32.500 -0.102 0.000 1.735 138 K HN -0.185 7.791 8.250 -0.400 0.033 0.429 139 K N 0.000 120.508 120.400 0.181 0.000 2.780 139 K HA 0.000 4.386 4.320 0.109 0.000 0.191 139 K CA 0.000 56.393 56.287 0.176 0.000 0.838 139 K CB 0.000 32.643 32.500 0.238 0.000 1.064 139 K HN 0.000 8.423 8.250 0.289 0.000 0.543