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 1mhz_1_G DATA FIRST_RESID 2 DATA SEQUENCE AKREPIHDNS IRTEWEAKIA KLTSVDQATK FIQDFRLAYT SPFRKSYDID DATA SEQUENCE VDYQYIERKI EEKLSVLKTE KLPVADLITK ATTGEDAAAV EATWIAKIKA DATA SEQUENCE AKSKYEAEAI HIEFRQLYKP PVLPVNVFLR TDAALGTVLM EIRNTDYYGT DATA SEQUENCE PLEGLRKERG VKVLHLQ 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 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 K N 1.585 121.991 120.400 0.011 0.000 2.322 3 K HA 0.053 4.373 4.320 -0.000 0.000 0.283 3 K C -0.274 176.330 176.600 0.007 0.000 1.042 3 K CA -0.046 56.245 56.287 0.006 0.000 0.958 3 K CB 0.355 32.859 32.500 0.006 0.000 0.984 3 K HN -0.034 8.223 8.250 0.013 0.000 0.473 4 R N 1.646 122.147 120.500 0.001 0.000 2.532 4 R HA 0.162 4.502 4.340 -0.000 0.000 0.272 4 R C -0.454 175.841 176.300 -0.008 0.000 1.032 4 R CA -0.433 55.664 56.100 -0.004 0.000 1.089 4 R CB 0.903 31.196 30.300 -0.012 0.000 1.098 4 R HN 0.239 8.507 8.270 -0.002 0.000 0.526 5 E N 1.528 121.721 120.200 -0.013 0.000 2.281 5 E HA 0.390 4.740 4.350 -0.000 0.000 0.257 5 E C -2.023 174.554 176.600 -0.038 0.000 0.971 5 E CA -2.416 53.974 56.400 -0.017 0.000 0.839 5 E CB 0.905 30.601 29.700 -0.007 0.000 1.238 5 E HN 0.009 8.361 8.360 -0.013 0.000 0.412 6 P HA -0.057 4.363 4.420 -0.000 0.000 0.263 6 P C -0.052 177.176 177.300 -0.120 0.000 1.175 6 P CA 0.157 63.221 63.100 -0.060 0.000 0.761 6 P CB 0.341 32.021 31.700 -0.033 0.000 0.794 7 I N 2.422 122.869 120.570 -0.205 0.000 2.068 7 I HA -0.490 3.680 4.170 -0.000 0.000 0.238 7 I C 0.309 176.129 176.117 -0.495 0.000 1.046 7 I CA 2.717 63.758 61.300 -0.432 0.000 1.306 7 I CB -0.079 37.462 38.000 -0.764 0.000 1.023 7 I HN 0.300 8.415 8.210 -0.158 0.000 0.399 8 H N -4.729 114.266 119.070 -0.126 0.000 2.526 8 H HA 0.131 4.687 4.556 -0.000 0.000 0.274 8 H C -0.980 174.222 175.328 -0.209 0.000 0.999 8 H CA -0.406 55.517 56.048 -0.207 0.000 1.157 8 H CB -0.092 29.552 29.762 -0.195 0.000 1.407 8 H HN -0.235 7.891 8.280 -0.256 0.000 0.568 9 D N 0.182 120.547 120.400 -0.059 0.000 2.452 9 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 9 D C -2.468 173.815 176.300 -0.028 0.000 1.366 9 D CA 0.648 54.621 54.000 -0.045 0.000 0.986 9 D CB 1.196 41.984 40.800 -0.019 0.000 1.420 9 D HN -0.638 7.643 8.370 -0.070 0.047 0.583 10 N N 1.305 119.996 118.700 -0.015 0.000 2.732 10 N HA 0.319 5.059 4.740 -0.000 0.000 0.259 10 N C 0.920 176.452 175.510 0.037 0.000 1.402 10 N CA -1.351 51.703 53.050 0.006 0.000 0.829 10 N CB 2.091 40.576 38.487 -0.004 0.000 1.495 10 N HN -0.557 7.815 8.380 -0.014 0.000 0.511 11 S N -0.131 115.595 115.700 0.043 0.000 2.383 11 S HA -0.352 4.118 4.470 -0.000 0.000 0.229 11 S C 1.715 176.375 174.600 0.100 0.000 1.030 11 S CA 3.784 62.019 58.200 0.059 0.000 1.002 11 S CB -0.246 62.982 63.200 0.048 0.000 0.829 11 S HN 0.389 9.179 8.310 0.032 -0.460 0.467 12 I N 3.200 123.842 120.570 0.120 0.000 2.113 12 I HA -0.481 3.689 4.170 -0.000 0.000 0.238 12 I C 1.827 178.117 176.117 0.288 0.000 1.070 12 I CA 3.666 65.091 61.300 0.208 0.000 1.332 12 I CB -0.490 37.615 38.000 0.175 0.000 1.044 12 I HN -0.894 7.428 8.210 0.089 -0.058 0.402 13 R N -2.019 118.605 120.500 0.208 0.000 2.152 13 R HA -0.323 4.017 4.340 -0.000 0.000 0.232 13 R C 2.876 179.328 176.300 0.254 0.000 1.117 13 R CA 3.797 60.055 56.100 0.264 0.000 0.981 13 R CB -0.483 29.968 30.300 0.252 0.000 0.870 13 R HN -0.501 8.105 8.270 0.139 -0.253 0.451 14 T N 2.545 117.203 114.554 0.174 0.000 2.674 14 T HA -0.294 4.056 4.350 -0.000 0.000 0.265 14 T C 1.701 176.477 174.700 0.126 0.000 1.039 14 T CA 5.029 67.205 62.100 0.127 0.000 1.150 14 T CB -0.752 68.165 68.868 0.080 0.000 0.864 14 T HN -0.393 7.837 8.240 0.144 0.096 0.427 15 E N 1.648 121.924 120.200 0.128 0.000 2.077 15 E HA -0.335 4.015 4.350 -0.000 0.000 0.193 15 E C 2.045 178.663 176.600 0.030 0.000 0.989 15 E CA 2.898 59.329 56.400 0.052 0.000 0.800 15 E CB -0.624 29.079 29.700 0.006 0.000 0.746 15 E HN -0.061 8.388 8.360 0.149 0.000 0.452 16 W N -0.376 120.967 121.300 0.072 0.000 2.374 16 W HA -0.297 4.363 4.660 -0.000 0.000 0.288 16 W C 2.376 178.928 176.519 0.055 0.000 1.218 16 W CA 4.289 61.688 57.345 0.090 0.000 1.245 16 W CB -0.001 29.504 29.460 0.074 0.000 1.126 16 W HN -0.096 8.352 8.180 0.446 0.000 0.545 17 E N -0.946 119.395 120.200 0.236 0.000 2.150 17 E HA -0.428 3.922 4.350 -0.000 0.000 0.193 17 E C 2.522 179.153 176.600 0.051 0.000 0.985 17 E CA 3.154 59.624 56.400 0.116 0.000 0.814 17 E CB -0.456 29.310 29.700 0.110 0.000 0.752 17 E HN -0.307 8.127 8.360 0.262 0.083 0.466 18 A N -0.611 122.234 122.820 0.043 0.000 1.933 18 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 18 A C 1.609 179.181 177.584 -0.020 0.000 1.175 18 A CA 3.142 55.180 52.037 0.002 0.000 0.628 18 A CB -0.736 18.260 19.000 -0.007 0.000 0.814 18 A HN -0.125 7.956 8.150 0.067 0.109 0.444 19 K N -0.718 119.673 120.400 -0.014 0.000 1.991 19 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 19 K C 2.761 179.315 176.600 -0.076 0.000 1.045 19 K CA 2.900 59.179 56.287 -0.013 0.000 0.937 19 K CB 0.081 32.581 32.500 0.000 0.000 0.720 19 K HN -0.634 7.504 8.250 0.005 0.115 0.438 20 I N -0.335 120.187 120.570 -0.081 0.000 2.194 20 I HA -0.528 3.642 4.170 -0.000 0.000 0.246 20 I C 1.969 177.945 176.117 -0.235 0.000 1.093 20 I CA 3.462 64.585 61.300 -0.295 0.000 1.355 20 I CB -0.349 37.555 38.000 -0.159 0.000 1.046 20 I HN 0.436 8.575 8.210 0.065 0.110 0.413 21 A N -0.844 121.902 122.820 -0.123 0.000 1.986 21 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 21 A C 1.661 179.184 177.584 -0.101 0.000 1.171 21 A CA 3.130 55.111 52.037 -0.094 0.000 0.640 21 A CB -0.809 18.159 19.000 -0.053 0.000 0.811 21 A HN -0.107 7.984 8.150 -0.078 0.012 0.451 22 K N -4.323 116.012 120.400 -0.108 0.000 2.366 22 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 22 K C 0.170 176.704 176.600 -0.111 0.000 1.044 22 K CA -0.634 55.600 56.287 -0.089 0.000 0.973 22 K CB -0.159 32.304 32.500 -0.061 0.000 0.767 22 K HN -0.407 7.629 8.250 -0.113 0.146 0.475 23 L N -1.348 119.763 121.223 -0.188 0.000 2.485 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.275 23 L C -0.053 176.745 176.870 -0.120 0.000 1.207 23 L CA 1.192 55.919 54.840 -0.189 0.000 0.855 23 L CB -0.118 41.743 42.059 -0.330 0.000 1.114 23 L HN -0.473 7.451 8.230 -0.244 0.159 0.485 24 T N -2.532 111.975 114.554 -0.080 0.000 3.051 24 T HA 0.155 4.505 4.350 -0.000 0.000 0.254 24 T C 0.007 174.684 174.700 -0.040 0.000 0.916 24 T CA -0.304 61.763 62.100 -0.055 0.000 0.894 24 T CB 1.490 70.334 68.868 -0.040 0.000 1.251 24 T HN 0.719 9.334 8.240 -0.069 -0.418 0.517 25 S N 2.199 117.880 115.700 -0.031 0.000 2.651 25 S HA 0.213 4.683 4.470 -0.000 0.000 0.291 25 S C 1.007 175.596 174.600 -0.017 0.000 1.141 25 S CA -1.529 56.661 58.200 -0.017 0.000 1.027 25 S CB 2.220 65.418 63.200 -0.003 0.000 1.043 25 S HN -0.314 8.353 8.310 -0.033 -0.377 0.530 26 V N 5.029 124.938 119.914 -0.009 0.000 2.548 26 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 26 V C 1.405 177.505 176.094 0.010 0.000 1.055 26 V CA 3.369 65.666 62.300 -0.005 0.000 1.065 26 V CB -0.186 31.637 31.823 0.000 0.000 0.681 26 V HN 0.731 8.917 8.190 -0.006 0.000 0.462 27 D N -1.143 119.267 120.400 0.017 0.000 2.084 27 D HA -0.312 4.328 4.640 -0.000 0.000 0.194 27 D C 1.786 178.109 176.300 0.039 0.000 0.990 27 D CA 3.697 57.714 54.000 0.029 0.000 0.826 27 D CB -0.551 40.266 40.800 0.028 0.000 0.971 27 D HN -0.212 8.139 8.370 0.012 0.027 0.453 28 Q N -0.072 119.747 119.800 0.032 0.000 1.998 28 Q HA -0.437 3.903 4.340 -0.000 0.000 0.209 28 Q C 2.059 178.099 176.000 0.068 0.000 1.002 28 Q CA 2.940 58.770 55.803 0.045 0.000 0.858 28 Q CB 0.085 28.831 28.738 0.012 0.000 0.932 28 Q HN -0.656 7.626 8.270 0.019 0.000 0.416 29 A N -2.811 120.017 122.820 0.014 0.000 1.986 29 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 29 A C 2.161 179.794 177.584 0.082 0.000 1.171 29 A CA 3.207 55.247 52.037 0.004 0.000 0.640 29 A CB -0.714 18.253 19.000 -0.055 0.000 0.811 29 A HN 0.071 8.215 8.150 -0.011 0.000 0.451 30 T N 0.860 115.451 114.554 0.062 0.000 2.857 30 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 30 T C 1.989 176.737 174.700 0.079 0.000 1.048 30 T CA 4.521 66.653 62.100 0.054 0.000 1.139 30 T CB -0.497 68.388 68.868 0.029 0.000 0.874 30 T HN -0.170 7.987 8.240 0.044 0.109 0.455 31 K N 2.725 123.187 120.400 0.104 0.000 2.001 31 K HA -0.303 4.017 4.320 -0.000 0.000 0.208 31 K C 1.380 178.078 176.600 0.164 0.000 1.048 31 K CA 2.992 59.342 56.287 0.105 0.000 0.932 31 K CB -0.374 32.187 32.500 0.102 0.000 0.715 31 K HN -0.500 7.810 8.250 0.100 0.000 0.437 32 F N 0.354 120.343 119.950 0.065 0.000 2.032 32 F HA -0.466 4.061 4.527 -0.000 0.000 0.297 32 F C 1.891 177.787 175.800 0.161 0.000 1.125 32 F CA 3.982 62.054 58.000 0.120 0.000 1.202 32 F CB 0.151 39.208 39.000 0.095 0.000 0.958 32 F HN -0.488 8.013 8.300 0.336 0.000 0.491 33 I N -2.289 118.534 120.570 0.423 0.000 2.264 33 I HA -0.662 3.508 4.170 -0.000 0.000 0.248 33 I C 1.523 177.744 176.117 0.172 0.000 1.111 33 I CA 3.568 65.037 61.300 0.282 0.000 1.382 33 I CB -0.217 37.871 38.000 0.146 0.000 1.060 33 I HN -0.187 8.268 8.210 0.408 0.000 0.418 34 Q N -0.817 119.037 119.800 0.089 0.000 2.172 34 Q HA -0.374 3.966 4.340 -0.000 0.000 0.200 34 Q C 2.566 178.566 176.000 -0.001 0.000 0.964 34 Q CA 3.537 59.341 55.803 0.002 0.000 0.855 34 Q CB -0.122 28.590 28.738 -0.043 0.000 0.918 34 Q HN -0.238 8.006 8.270 0.103 0.088 0.444 35 D N 0.853 121.266 120.400 0.021 0.000 2.123 35 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 35 D C 1.960 178.228 176.300 -0.053 0.000 0.976 35 D CA 3.839 57.821 54.000 -0.031 0.000 0.831 35 D CB -0.268 40.511 40.800 -0.034 0.000 0.974 35 D HN 0.290 8.484 8.370 0.059 0.212 0.469 36 F N 0.823 120.721 119.950 -0.088 0.000 2.161 36 F HA -0.401 4.126 4.527 -0.000 0.000 0.300 36 F C 1.564 177.368 175.800 0.008 0.000 1.089 36 F CA 3.692 61.685 58.000 -0.012 0.000 1.282 36 F CB 0.386 39.364 39.000 -0.037 0.000 1.010 36 F HN 0.291 8.581 8.300 0.160 0.106 0.485 37 R N -3.016 117.480 120.500 -0.006 0.000 2.200 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.208 37 R C 2.479 178.671 176.300 -0.180 0.000 1.033 37 R CA 2.581 58.635 56.100 -0.077 0.000 1.000 37 R CB -0.178 30.136 30.300 0.023 0.000 0.906 37 R HN -0.364 7.968 8.270 0.103 0.000 0.462 38 L N -0.624 120.489 121.223 -0.184 0.000 2.131 38 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 38 L C 1.365 178.053 176.870 -0.303 0.000 1.087 38 L CA 2.616 57.347 54.840 -0.182 0.000 0.767 38 L CB -0.160 41.820 42.059 -0.132 0.000 0.917 38 L HN -0.707 7.434 8.230 -0.150 0.000 0.441 39 A N -1.901 120.635 122.820 -0.474 0.000 2.016 39 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 39 A C 0.860 177.817 177.584 -1.044 0.000 1.162 39 A CA 3.041 54.589 52.037 -0.815 0.000 0.662 39 A CB 0.118 18.449 19.000 -1.114 0.000 0.812 39 A HN -0.075 7.823 8.150 -0.421 0.000 0.450 40 Y N -8.281 111.647 120.300 -0.620 0.000 2.499 40 Y HA 0.215 4.765 4.550 -0.000 0.000 0.253 40 Y C -0.909 174.445 175.900 -0.909 0.000 1.105 40 Y CA -0.849 56.781 58.100 -0.784 0.000 1.240 40 Y CB 1.756 39.611 38.460 -1.008 0.000 1.289 40 Y HN -0.558 7.258 8.280 -0.614 0.095 0.534 41 T N -2.691 111.555 114.554 -0.513 0.000 2.940 41 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 41 T C -1.223 173.296 174.700 -0.301 0.000 1.033 41 T CA -1.602 60.226 62.100 -0.455 0.000 1.033 41 T CB 2.049 70.825 68.868 -0.153 0.000 1.079 41 T HN -0.665 7.338 8.240 -0.394 0.000 0.496 42 S N -1.674 113.893 115.700 -0.222 0.000 3.493 42 S HA -0.127 4.343 4.470 -0.000 0.000 0.825 42 S C -0.341 174.114 174.600 -0.241 0.000 1.181 42 S CA 0.046 58.156 58.200 -0.150 0.000 1.045 42 S CB -1.265 61.917 63.200 -0.030 0.000 0.630 42 S HN -0.187 8.000 8.310 -0.205 0.000 0.345 43 P HA 0.031 4.451 4.420 -0.000 0.000 0.239 43 P C -1.121 175.942 177.300 -0.395 0.000 1.184 43 P CA 1.938 64.841 63.100 -0.328 0.000 0.760 43 P CB 0.060 31.497 31.700 -0.437 0.000 0.884 44 F N -1.821 118.113 119.950 -0.027 0.000 2.925 44 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 44 F C -0.618 175.113 175.800 -0.114 0.000 1.189 44 F CA -1.570 56.412 58.000 -0.030 0.000 1.346 44 F CB 0.053 39.051 39.000 -0.005 0.000 0.954 44 F HN -0.856 7.236 8.300 -0.218 0.078 0.506 45 R N -2.179 118.246 120.500 -0.124 0.000 2.560 45 R HA 0.100 4.440 4.340 -0.000 0.000 0.270 45 R C -0.402 175.761 176.300 -0.227 0.000 1.074 45 R CA -0.909 55.020 56.100 -0.284 0.000 1.140 45 R CB 1.078 31.036 30.300 -0.570 0.000 1.073 45 R HN -0.641 7.422 8.270 -0.205 0.083 0.527 46 K N 0.024 120.251 120.400 -0.289 0.000 2.007 46 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 46 K C 0.493 176.975 176.600 -0.197 0.000 1.047 46 K CA 2.189 58.341 56.287 -0.225 0.000 0.937 46 K CB 0.539 32.861 32.500 -0.296 0.000 0.718 46 K HN 0.229 8.150 8.250 -0.377 0.103 0.438 47 S N -2.524 112.997 115.700 -0.298 0.000 2.607 47 S HA 0.164 4.634 4.470 -0.000 0.000 0.303 47 S C -1.241 173.281 174.600 -0.130 0.000 1.086 47 S CA -0.884 57.252 58.200 -0.107 0.000 0.995 47 S CB 1.758 64.951 63.200 -0.012 0.000 1.084 47 S HN 0.091 8.003 8.310 -0.483 0.108 0.507 48 Y N 1.927 122.241 120.300 0.024 0.000 2.641 48 Y HA 0.190 4.740 4.550 -0.000 0.000 0.248 48 Y C 0.218 176.146 175.900 0.046 0.000 1.170 48 Y CA 0.092 58.198 58.100 0.010 0.000 1.201 48 Y CB 1.354 39.808 38.460 -0.010 0.000 1.232 48 Y HN 0.365 8.769 8.280 0.206 0.000 0.537 49 D N 2.379 122.894 120.400 0.192 0.000 2.084 49 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 49 D C 1.521 177.884 176.300 0.104 0.000 0.985 49 D CA 3.811 57.902 54.000 0.152 0.000 0.826 49 D CB 0.270 41.166 40.800 0.160 0.000 0.978 49 D HN -0.347 8.058 8.370 0.197 0.083 0.456 50 I N -5.928 114.661 120.570 0.032 0.000 3.731 50 I HA 0.176 4.346 4.170 -0.000 0.000 0.316 50 I C -0.567 175.591 176.117 0.068 0.000 1.395 50 I CA -1.041 60.239 61.300 -0.032 0.000 1.294 50 I CB -1.307 36.539 38.000 -0.256 0.000 1.238 50 I HN -0.467 7.759 8.210 0.026 0.000 0.437 51 D N 3.175 123.659 120.400 0.141 0.000 2.106 51 D HA -0.290 4.350 4.640 -0.000 0.000 0.191 51 D C 1.341 177.800 176.300 0.264 0.000 0.997 51 D CA 3.336 57.490 54.000 0.256 0.000 0.834 51 D CB 0.146 41.102 40.800 0.261 0.000 0.956 51 D HN -0.318 8.021 8.370 0.129 0.108 0.448 52 V N -9.614 110.372 119.914 0.120 0.000 3.573 52 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 52 V C 0.183 176.267 176.094 -0.015 0.000 1.221 52 V CA 0.425 62.746 62.300 0.035 0.000 1.163 52 V CB -1.012 30.814 31.823 0.006 0.000 0.847 52 V HN 0.050 8.303 8.190 0.104 0.000 0.468 53 D N 0.945 121.350 120.400 0.009 0.000 2.502 53 D HA 0.318 4.958 4.640 -0.000 0.000 0.232 53 D C 1.139 177.418 176.300 -0.036 0.000 1.137 53 D CA 1.425 55.418 54.000 -0.011 0.000 0.827 53 D CB 2.241 43.047 40.800 0.011 0.000 1.141 53 D HN -0.080 8.136 8.370 0.065 0.193 0.517 54 Y N -0.018 120.236 120.300 -0.078 0.000 2.165 54 Y HA -0.509 4.041 4.550 -0.000 0.000 0.286 54 Y C 0.899 176.834 175.900 0.058 0.000 1.155 54 Y CA 3.826 61.910 58.100 -0.028 0.000 1.164 54 Y CB -1.277 37.105 38.460 -0.130 0.000 0.978 54 Y HN 0.159 8.535 8.280 0.159 0.000 0.513 55 Q N -1.368 117.977 119.800 -0.758 0.000 2.167 55 Q HA -0.439 3.901 4.340 -0.000 0.000 0.202 55 Q C 2.300 178.184 176.000 -0.193 0.000 0.970 55 Q CA 2.756 58.270 55.803 -0.481 0.000 0.855 55 Q CB -0.622 27.784 28.738 -0.552 0.000 0.911 55 Q HN 0.268 7.839 8.270 -1.167 0.000 0.438 56 Y N 1.315 121.486 120.300 -0.215 0.000 2.184 56 Y HA -0.313 4.237 4.550 -0.000 0.000 0.290 56 Y C 1.420 177.233 175.900 -0.144 0.000 1.129 56 Y CA 2.878 60.897 58.100 -0.135 0.000 1.144 56 Y CB 0.104 38.510 38.460 -0.091 0.000 0.995 56 Y HN -0.808 7.424 8.280 -0.051 0.018 0.513 57 I N -0.862 119.536 120.570 -0.286 0.000 2.118 57 I HA -0.732 3.438 4.170 -0.000 0.000 0.241 57 I C 1.652 177.430 176.117 -0.565 0.000 1.070 57 I CA 4.519 65.563 61.300 -0.426 0.000 1.327 57 I CB -0.200 37.518 38.000 -0.471 0.000 1.034 57 I HN -0.154 8.011 8.210 -0.076 0.000 0.405 58 E N -0.701 119.208 120.200 -0.485 0.000 2.065 58 E HA -0.518 3.832 4.350 -0.000 0.000 0.201 58 E C 1.971 178.397 176.600 -0.291 0.000 1.016 58 E CA 3.695 59.870 56.400 -0.374 0.000 0.818 58 E CB -0.312 29.395 29.700 0.010 0.000 0.749 58 E HN 0.305 8.381 8.360 -0.286 0.112 0.453 59 R N -1.229 119.101 120.500 -0.282 0.000 2.105 59 R HA -0.322 4.018 4.340 -0.000 0.000 0.239 59 R C 2.438 178.564 176.300 -0.289 0.000 1.135 59 R CA 3.101 59.048 56.100 -0.255 0.000 0.967 59 R CB -0.318 29.833 30.300 -0.247 0.000 0.861 59 R HN -0.666 7.433 8.270 -0.285 0.000 0.442 60 K N -1.624 118.532 120.400 -0.406 0.000 2.097 60 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 60 K C 2.645 179.106 176.600 -0.233 0.000 1.050 60 K CA 2.757 58.843 56.287 -0.335 0.000 0.938 60 K CB -0.335 31.931 32.500 -0.391 0.000 0.718 60 K HN -0.530 7.300 8.250 -0.525 0.105 0.442 61 I N 0.016 120.439 120.570 -0.244 0.000 2.286 61 I HA -0.496 3.674 4.170 -0.000 0.000 0.245 61 I C 1.594 177.627 176.117 -0.140 0.000 1.104 61 I CA 4.169 65.363 61.300 -0.176 0.000 1.397 61 I CB -0.295 37.625 38.000 -0.134 0.000 1.072 61 I HN 0.017 7.925 8.210 -0.315 0.113 0.417 62 E N -0.139 119.973 120.200 -0.146 0.000 2.085 62 E HA -0.460 3.890 4.350 -0.000 0.000 0.194 62 E C 2.569 179.104 176.600 -0.109 0.000 0.994 62 E CA 3.794 60.123 56.400 -0.117 0.000 0.801 62 E CB -0.579 29.047 29.700 -0.124 0.000 0.743 62 E HN 0.360 8.432 8.360 -0.179 0.180 0.453 63 E N -0.837 119.290 120.200 -0.122 0.000 2.031 63 E HA -0.359 3.991 4.350 -0.000 0.000 0.193 63 E C 2.228 178.771 176.600 -0.096 0.000 0.994 63 E CA 2.893 59.231 56.400 -0.103 0.000 0.800 63 E CB -0.132 29.503 29.700 -0.110 0.000 0.752 63 E HN -0.334 7.934 8.360 -0.147 0.004 0.447 64 K N -0.241 120.090 120.400 -0.114 0.000 2.009 64 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 64 K C 2.228 178.770 176.600 -0.097 0.000 1.049 64 K CA 2.445 58.663 56.287 -0.114 0.000 0.929 64 K CB -0.428 31.977 32.500 -0.159 0.000 0.714 64 K HN -0.633 7.537 8.250 -0.133 0.000 0.440 65 L N -0.937 120.230 121.223 -0.093 0.000 1.970 65 L HA -0.332 4.008 4.340 -0.000 0.000 0.212 65 L C 1.912 178.749 176.870 -0.055 0.000 1.071 65 L CA 3.235 58.035 54.840 -0.068 0.000 0.751 65 L CB -0.702 41.325 42.059 -0.052 0.000 0.889 65 L HN 0.189 8.357 8.230 -0.104 0.000 0.432 66 S N -1.277 114.388 115.700 -0.058 0.000 2.374 66 S HA -0.376 4.094 4.470 -0.000 0.000 0.227 66 S C 2.721 177.296 174.600 -0.041 0.000 1.037 66 S CA 3.677 61.848 58.200 -0.048 0.000 1.024 66 S CB -0.365 62.803 63.200 -0.054 0.000 0.861 66 S HN -0.250 8.019 8.310 -0.068 0.000 0.456 67 V N 2.037 121.923 119.914 -0.047 0.000 2.358 67 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 67 V C 2.462 178.535 176.094 -0.036 0.000 1.047 67 V CA 4.213 66.488 62.300 -0.041 0.000 1.035 67 V CB -0.387 31.408 31.823 -0.046 0.000 0.658 67 V HN -0.250 7.906 8.190 -0.057 0.000 0.452 68 L N -1.241 119.957 121.223 -0.042 0.000 2.042 68 L HA -0.540 3.800 4.340 -0.000 0.000 0.210 68 L C 1.575 178.431 176.870 -0.024 0.000 1.076 68 L CA 3.389 58.208 54.840 -0.035 0.000 0.749 68 L CB -0.388 41.646 42.059 -0.043 0.000 0.893 68 L HN -0.098 8.030 8.230 -0.051 0.072 0.432 69 K N -3.812 116.575 120.400 -0.022 0.000 2.057 69 K HA -0.330 3.990 4.320 -0.000 0.000 0.207 69 K C 2.818 179.412 176.600 -0.010 0.000 1.049 69 K CA 3.248 59.528 56.287 -0.012 0.000 0.931 69 K CB -0.127 32.367 32.500 -0.011 0.000 0.714 69 K HN -0.291 7.942 8.250 -0.028 0.000 0.440 70 T N -4.575 109.970 114.554 -0.014 0.000 2.915 70 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 70 T C 1.290 175.984 174.700 -0.010 0.000 1.071 70 T CA 2.779 64.873 62.100 -0.011 0.000 1.132 70 T CB -0.789 68.071 68.868 -0.013 0.000 0.878 70 T HN -0.465 7.764 8.240 -0.019 0.000 0.479 71 E N -1.304 118.888 120.200 -0.013 0.000 2.474 71 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 71 E C 0.528 177.122 176.600 -0.009 0.000 1.039 71 E CA 0.282 56.676 56.400 -0.011 0.000 0.881 71 E CB 0.297 29.988 29.700 -0.015 0.000 0.970 71 E HN -0.299 8.029 8.360 -0.016 0.022 0.486 72 K N -1.741 118.654 120.400 -0.007 0.000 2.585 72 K HA 0.088 4.408 4.320 -0.000 0.000 0.198 72 K C -0.046 176.554 176.600 0.000 0.000 1.403 72 K CA 0.338 56.622 56.287 -0.004 0.000 1.021 72 K CB 2.528 35.024 32.500 -0.006 0.000 1.558 72 K HN -0.582 7.493 8.250 -0.007 0.170 0.524 73 L N 1.840 123.064 121.223 0.002 0.000 2.395 73 L HA 0.188 4.528 4.340 -0.000 0.000 0.269 73 L C -1.705 175.169 176.870 0.006 0.000 1.133 73 L CA -1.648 53.196 54.840 0.007 0.000 0.812 73 L CB 0.046 42.110 42.059 0.010 0.000 1.125 73 L HN -0.633 7.596 8.230 -0.001 0.000 0.452 74 P HA 0.091 4.511 4.420 -0.000 0.000 0.276 74 P C 0.463 177.768 177.300 0.009 0.000 1.244 74 P CA -0.863 62.241 63.100 0.008 0.000 0.801 74 P CB 0.982 32.687 31.700 0.009 0.000 1.006 75 V N 1.657 121.576 119.914 0.007 0.000 2.250 75 V HA -0.479 3.641 4.120 -0.000 0.000 0.250 75 V C 2.035 178.136 176.094 0.011 0.000 1.060 75 V CA 3.632 65.937 62.300 0.008 0.000 1.030 75 V CB -0.367 31.460 31.823 0.006 0.000 0.643 75 V HN 0.459 8.652 8.190 0.006 0.000 0.445 76 A N -1.947 120.880 122.820 0.012 0.000 1.884 76 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 76 A C 1.991 179.586 177.584 0.019 0.000 1.197 76 A CA 3.183 55.229 52.037 0.015 0.000 0.637 76 A CB -1.087 17.922 19.000 0.014 0.000 0.827 76 A HN 0.420 8.577 8.150 0.011 0.000 0.450 77 D N -1.321 119.090 120.400 0.019 0.000 2.158 77 D HA -0.271 4.369 4.640 -0.000 0.000 0.197 77 D C 2.308 178.624 176.300 0.027 0.000 0.995 77 D CA 3.094 57.109 54.000 0.024 0.000 0.846 77 D CB -0.675 40.139 40.800 0.024 0.000 0.941 77 D HN -0.447 7.933 8.370 0.017 0.000 0.456 78 L N -3.234 118.001 121.223 0.021 0.000 2.187 78 L HA -0.317 4.023 4.340 -0.000 0.000 0.213 78 L C 1.438 178.323 176.870 0.025 0.000 1.100 78 L CA 2.409 57.261 54.840 0.020 0.000 0.765 78 L CB -0.198 41.869 42.059 0.013 0.000 0.904 78 L HN -0.586 7.548 8.230 0.017 0.106 0.437 79 I N -3.998 116.587 120.570 0.025 0.000 2.512 79 I HA -0.165 4.005 4.170 -0.000 0.000 0.247 79 I C 1.155 177.293 176.117 0.034 0.000 1.094 79 I CA 1.419 62.736 61.300 0.029 0.000 1.427 79 I CB 0.839 38.853 38.000 0.023 0.000 1.149 79 I HN -0.467 7.601 8.210 0.023 0.155 0.438 80 T N -6.365 108.208 114.554 0.032 0.000 3.088 80 T HA -0.006 4.344 4.350 -0.000 0.000 0.259 80 T C -0.127 174.598 174.700 0.041 0.000 1.122 80 T CA 1.244 63.364 62.100 0.034 0.000 1.095 80 T CB 0.574 69.459 68.868 0.028 0.000 0.930 80 T HN -0.069 8.188 8.240 0.028 0.000 0.508 81 K N -0.570 119.858 120.400 0.047 0.000 2.533 81 K HA 0.542 4.862 4.320 -0.000 0.000 0.272 81 K C -1.257 175.387 176.600 0.073 0.000 0.985 81 K CA -1.853 54.469 56.287 0.058 0.000 0.876 81 K CB 2.923 35.456 32.500 0.055 0.000 1.452 81 K HN -0.311 7.878 8.250 0.044 0.087 0.439 82 A N -1.121 121.758 122.820 0.098 0.000 2.322 82 A HA 0.310 4.630 4.320 -0.000 0.000 0.269 82 A C 1.467 179.116 177.584 0.110 0.000 1.094 82 A CA -0.796 51.322 52.037 0.135 0.000 0.807 82 A CB 1.683 20.820 19.000 0.228 0.000 1.047 82 A HN 0.543 8.751 8.150 0.098 0.000 0.487 83 T N -0.133 114.476 114.554 0.091 0.000 2.897 83 T HA -0.290 4.060 4.350 -0.000 0.000 0.271 83 T C 1.164 175.905 174.700 0.068 0.000 1.084 83 T CA 3.051 65.188 62.100 0.060 0.000 1.123 83 T CB -0.475 68.414 68.868 0.035 0.000 0.865 83 T HN 0.769 8.950 8.240 0.092 0.114 0.496 84 T N -5.562 109.052 114.554 0.100 0.000 3.163 84 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 84 T C 1.661 176.418 174.700 0.095 0.000 1.156 84 T CA 0.015 62.177 62.100 0.102 0.000 1.072 84 T CB -0.514 68.447 68.868 0.155 0.000 0.937 84 T HN -0.281 7.986 8.240 0.133 0.053 0.528 85 G N 1.873 110.726 108.800 0.088 0.000 2.176 85 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.253 85 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.253 85 G C -0.690 174.259 174.900 0.082 0.000 0.979 85 G CA -0.167 44.977 45.100 0.072 0.000 0.641 85 G HN 0.220 8.381 8.290 0.088 0.181 0.530 86 E N 0.722 120.989 120.200 0.111 0.000 2.349 86 E HA -0.023 4.327 4.350 -0.000 0.000 0.265 86 E C -1.293 175.360 176.600 0.087 0.000 1.064 86 E CA -0.756 55.711 56.400 0.111 0.000 0.886 86 E CB 1.126 30.921 29.700 0.159 0.000 1.036 86 E HN -0.659 7.714 8.360 0.134 0.068 0.413 87 D N 1.154 121.595 120.400 0.068 0.000 2.339 87 D HA 0.015 4.655 4.640 -0.000 0.000 0.256 87 D C 0.353 176.682 176.300 0.048 0.000 1.214 87 D CA -0.164 53.867 54.000 0.052 0.000 0.877 87 D CB 0.982 41.806 40.800 0.041 0.000 1.111 87 D HN 0.206 8.616 8.370 0.067 0.000 0.478 88 A N 6.960 129.810 122.820 0.050 0.000 1.915 88 A HA -0.387 3.933 4.320 -0.000 0.000 0.220 88 A C 1.322 178.925 177.584 0.032 0.000 1.198 88 A CA 3.706 55.770 52.037 0.046 0.000 0.647 88 A CB -0.239 18.796 19.000 0.058 0.000 0.825 88 A HN 0.088 8.270 8.150 0.053 0.000 0.456 89 A N -2.682 120.156 122.820 0.029 0.000 1.933 89 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 89 A C 1.810 179.403 177.584 0.015 0.000 1.175 89 A CA 2.512 54.560 52.037 0.018 0.000 0.628 89 A CB -0.781 18.228 19.000 0.015 0.000 0.814 89 A HN -0.055 8.114 8.150 0.031 0.000 0.444 90 A N -1.029 121.804 122.820 0.022 0.000 1.865 90 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 90 A C 2.358 179.964 177.584 0.035 0.000 1.191 90 A CA 3.223 55.276 52.037 0.025 0.000 0.623 90 A CB -0.822 18.199 19.000 0.036 0.000 0.826 90 A HN -0.302 7.988 8.150 0.027 -0.125 0.444 91 V N -0.325 119.610 119.914 0.035 0.000 2.282 91 V HA -0.559 3.561 4.120 -0.000 0.000 0.249 91 V C 1.766 177.914 176.094 0.090 0.000 1.057 91 V CA 4.483 66.808 62.300 0.040 0.000 1.032 91 V CB -1.219 30.494 31.823 -0.184 0.000 0.645 91 V HN -0.212 7.993 8.190 0.026 0.000 0.447 92 E N -0.553 119.660 120.200 0.022 0.000 2.038 92 E HA -0.471 3.879 4.350 -0.000 0.000 0.195 92 E C 1.875 178.458 176.600 -0.028 0.000 1.000 92 E CA 3.409 59.796 56.400 -0.022 0.000 0.803 92 E CB -0.126 29.559 29.700 -0.024 0.000 0.750 92 E HN -0.277 8.024 8.360 0.013 0.066 0.448 93 A N -1.764 121.047 122.820 -0.015 0.000 1.892 93 A HA -0.384 3.936 4.320 -0.000 0.000 0.218 93 A C 2.457 180.016 177.584 -0.041 0.000 1.188 93 A CA 3.272 55.291 52.037 -0.029 0.000 0.631 93 A CB -0.894 18.094 19.000 -0.019 0.000 0.822 93 A HN 0.338 8.375 8.150 -0.003 0.111 0.447 94 T N 1.544 116.085 114.554 -0.021 0.000 2.555 94 T HA -0.326 4.024 4.350 -0.000 0.000 0.264 94 T C 1.951 176.552 174.700 -0.165 0.000 1.083 94 T CA 4.916 66.963 62.100 -0.088 0.000 1.179 94 T CB -0.371 68.467 68.868 -0.051 0.000 0.863 94 T HN 0.088 8.330 8.240 0.012 0.005 0.412 95 W N 0.409 121.618 121.300 -0.152 0.000 2.402 95 W HA -0.222 4.438 4.660 -0.000 0.000 0.286 95 W C 2.005 178.362 176.519 -0.270 0.000 1.221 95 W CA 3.551 60.764 57.345 -0.220 0.000 1.257 95 W CB -0.378 28.865 29.460 -0.362 0.000 1.120 95 W HN -0.261 8.073 8.180 0.257 0.000 0.551 96 I N -2.471 118.042 120.570 -0.095 0.000 2.614 96 I HA -0.500 3.670 4.170 -0.000 0.000 0.258 96 I C 1.593 177.648 176.117 -0.104 0.000 1.189 96 I CA 3.108 64.329 61.300 -0.132 0.000 1.462 96 I CB -0.506 37.415 38.000 -0.132 0.000 1.092 96 I HN 0.125 8.289 8.210 -0.077 0.000 0.442 97 A N 0.165 122.921 122.820 -0.106 0.000 1.874 97 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 97 A C 1.570 179.084 177.584 -0.117 0.000 1.189 97 A CA 2.904 54.879 52.037 -0.105 0.000 0.615 97 A CB -0.475 18.460 19.000 -0.108 0.000 0.830 97 A HN -0.207 7.722 8.150 -0.108 0.156 0.443 98 K N -0.786 119.516 120.400 -0.163 0.000 2.009 98 K HA -0.336 3.984 4.320 -0.000 0.000 0.210 98 K C 2.942 179.487 176.600 -0.091 0.000 1.049 98 K CA 2.834 59.022 56.287 -0.165 0.000 0.929 98 K CB -0.112 32.219 32.500 -0.281 0.000 0.714 98 K HN -0.614 7.515 8.250 -0.201 0.000 0.440 99 I N -0.203 120.328 120.570 -0.065 0.000 2.248 99 I HA -0.397 3.773 4.170 -0.000 0.000 0.248 99 I C 1.601 177.691 176.117 -0.044 0.000 1.107 99 I CA 2.704 63.980 61.300 -0.040 0.000 1.373 99 I CB 0.030 37.991 38.000 -0.066 0.000 1.055 99 I HN -0.227 7.941 8.210 -0.070 0.000 0.418 100 K N -1.206 119.158 120.400 -0.058 0.000 2.283 100 K HA -0.214 4.106 4.320 -0.000 0.000 0.202 100 K C 0.632 177.208 176.600 -0.041 0.000 1.048 100 K CA 2.416 58.674 56.287 -0.049 0.000 0.948 100 K CB -0.542 31.926 32.500 -0.054 0.000 0.742 100 K HN -0.526 7.670 8.250 -0.072 0.010 0.458 101 A N -2.334 120.457 122.820 -0.049 0.000 2.218 101 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 101 A C -0.937 176.629 177.584 -0.031 0.000 1.168 101 A CA -0.376 51.634 52.037 -0.044 0.000 0.804 101 A CB 0.202 19.165 19.000 -0.060 0.000 0.834 101 A HN -0.270 7.663 8.150 -0.060 0.181 0.482 102 A N -1.699 121.107 122.820 -0.023 0.000 2.520 102 A HA -0.118 4.202 4.320 -0.000 0.000 0.245 102 A C -0.259 177.326 177.584 0.002 0.000 1.072 102 A CA 0.569 52.603 52.037 -0.006 0.000 0.761 102 A CB -0.177 18.828 19.000 0.008 0.000 1.004 102 A HN -0.545 7.403 8.150 -0.027 0.186 0.499 103 K N 1.749 122.154 120.400 0.009 0.000 2.361 103 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 103 K C -0.428 176.190 176.600 0.029 0.000 1.032 103 K CA 0.178 56.473 56.287 0.014 0.000 1.048 103 K CB 0.341 32.847 32.500 0.009 0.000 0.842 103 K HN 0.294 9.092 8.250 0.009 -0.542 0.526 104 S N -2.527 113.199 115.700 0.044 0.000 2.685 104 S HA 0.214 4.684 4.470 -0.000 0.000 0.282 104 S C 0.036 174.663 174.600 0.045 0.000 1.159 104 S CA -1.859 56.381 58.200 0.067 0.000 0.833 104 S CB 2.890 66.171 63.200 0.135 0.000 1.151 104 S HN -0.614 7.806 8.310 0.042 -0.085 0.485 105 K N 1.242 121.639 120.400 -0.004 0.000 2.057 105 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 105 K C 1.516 178.054 176.600 -0.104 0.000 1.050 105 K CA 3.274 59.500 56.287 -0.102 0.000 0.935 105 K CB -0.706 31.658 32.500 -0.227 0.000 0.715 105 K HN 0.453 8.708 8.250 0.007 0.000 0.439 106 Y N -1.184 119.137 120.300 0.035 0.000 2.333 106 Y HA -0.337 4.213 4.550 -0.000 0.000 0.290 106 Y C 2.785 178.695 175.900 0.017 0.000 1.144 106 Y CA 2.910 61.033 58.100 0.038 0.000 1.228 106 Y CB -0.855 37.617 38.460 0.021 0.000 0.985 106 Y HN -0.114 8.135 8.280 -0.051 0.000 0.542 107 E N -0.671 119.618 120.200 0.147 0.000 2.122 107 E HA -0.253 4.097 4.350 -0.000 0.000 0.190 107 E C 1.739 178.381 176.600 0.071 0.000 0.977 107 E CA 1.647 58.096 56.400 0.081 0.000 0.820 107 E CB 0.134 29.869 29.700 0.057 0.000 0.770 107 E HN -0.210 8.088 8.360 0.144 0.149 0.462 108 A N -0.396 122.464 122.820 0.067 0.000 1.855 108 A HA -0.288 4.032 4.320 -0.000 0.000 0.215 108 A C 1.962 179.625 177.584 0.132 0.000 1.191 108 A CA 3.286 55.368 52.037 0.076 0.000 0.613 108 A CB -0.755 18.275 19.000 0.050 0.000 0.829 108 A HN 0.011 7.996 8.150 0.057 0.199 0.442 109 E N -1.967 118.310 120.200 0.128 0.000 2.049 109 E HA -0.467 3.883 4.350 -0.000 0.000 0.198 109 E C 2.019 178.757 176.600 0.230 0.000 1.007 109 E CA 2.943 59.455 56.400 0.186 0.000 0.809 109 E CB -0.654 29.153 29.700 0.177 0.000 0.749 109 E HN 0.371 8.781 8.360 0.083 0.000 0.450 110 A N -0.675 122.232 122.820 0.145 0.000 1.908 110 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 110 A C 2.285 179.996 177.584 0.212 0.000 1.181 110 A CA 3.096 55.181 52.037 0.081 0.000 0.627 110 A CB -0.982 17.973 19.000 -0.076 0.000 0.818 110 A HN -0.444 7.770 8.150 0.107 0.000 0.445 111 I N -1.706 119.008 120.570 0.241 0.000 2.226 111 I HA -0.527 3.643 4.170 -0.000 0.000 0.245 111 I C 1.990 178.401 176.117 0.490 0.000 1.100 111 I CA 3.816 65.347 61.300 0.385 0.000 1.374 111 I CB -0.508 37.642 38.000 0.250 0.000 1.057 111 I HN -0.787 7.530 8.210 0.177 0.000 0.413 112 H N 0.603 119.825 119.070 0.254 0.000 2.326 112 H HA -0.197 4.359 4.556 -0.000 0.000 0.301 112 H C 2.579 178.048 175.328 0.234 0.000 1.081 112 H CA 2.975 59.158 56.048 0.225 0.000 1.334 112 H CB 0.146 29.995 29.762 0.146 0.000 1.385 112 H HN -0.713 7.711 8.280 0.375 0.081 0.504 113 I N -1.006 119.772 120.570 0.347 0.000 2.208 113 I HA -0.565 3.605 4.170 -0.000 0.000 0.245 113 I C 1.881 178.118 176.117 0.199 0.000 1.097 113 I CA 4.240 65.682 61.300 0.236 0.000 1.363 113 I CB -0.105 38.073 38.000 0.297 0.000 1.051 113 I HN 0.342 8.761 8.210 0.348 0.000 0.413 114 E N 0.044 120.378 120.200 0.224 0.000 2.112 114 E HA -0.308 4.042 4.350 -0.000 0.000 0.190 114 E C 2.056 178.631 176.600 -0.041 0.000 0.979 114 E CA 2.729 59.216 56.400 0.145 0.000 0.814 114 E CB 0.033 29.893 29.700 0.268 0.000 0.762 114 E HN -0.368 8.164 8.360 0.287 0.000 0.460 115 F N 0.717 120.495 119.950 -0.286 0.000 2.120 115 F HA -0.404 4.123 4.527 -0.000 0.000 0.300 115 F C 1.693 177.396 175.800 -0.163 0.000 1.095 115 F CA 3.355 60.931 58.000 -0.706 0.000 1.249 115 F CB -0.040 38.634 39.000 -0.544 0.000 0.995 115 F HN -0.424 8.000 8.300 0.208 0.000 0.480 116 R N -1.745 118.656 120.500 -0.164 0.000 2.066 116 R HA -0.413 3.927 4.340 -0.000 0.000 0.232 116 R C 2.259 178.501 176.300 -0.096 0.000 1.131 116 R CA 3.846 59.925 56.100 -0.035 0.000 0.955 116 R CB -0.286 30.114 30.300 0.167 0.000 0.851 116 R HN -0.566 7.751 8.270 0.099 0.012 0.432 117 Q N -0.806 118.947 119.800 -0.079 0.000 2.096 117 Q HA -0.313 4.027 4.340 -0.000 0.000 0.204 117 Q C 2.957 178.850 176.000 -0.178 0.000 0.982 117 Q CA 3.157 58.907 55.803 -0.088 0.000 0.850 117 Q CB -0.065 28.642 28.738 -0.053 0.000 0.901 117 Q HN -0.554 7.632 8.270 -0.032 0.064 0.422 118 L N -2.944 118.103 121.223 -0.293 0.000 2.162 118 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 118 L C 1.469 177.832 176.870 -0.845 0.000 1.086 118 L CA 2.214 56.737 54.840 -0.529 0.000 0.778 118 L CB 0.629 42.347 42.059 -0.569 0.000 0.928 118 L HN 0.067 8.126 8.230 -0.267 0.011 0.446 119 Y N -6.407 113.669 120.300 -0.374 0.000 2.531 119 Y HA 0.038 4.588 4.550 -0.000 0.000 0.249 119 Y C -0.514 175.211 175.900 -0.293 0.000 1.168 119 Y CA -0.767 57.127 58.100 -0.343 0.000 1.226 119 Y CB 0.555 38.691 38.460 -0.540 0.000 1.177 119 Y HN -0.374 7.423 8.280 -0.494 0.187 0.527 120 K N 1.754 121.990 120.400 -0.273 0.000 2.451 120 K HA -0.056 4.264 4.320 -0.000 0.000 0.280 120 K C -1.811 174.488 176.600 -0.502 0.000 1.020 120 K CA -0.586 55.319 56.287 -0.637 0.000 1.008 120 K CB -0.188 32.087 32.500 -0.374 0.000 0.917 120 K HN -0.120 7.991 8.250 -0.232 0.000 0.478 121 P HA -0.076 4.344 4.420 -0.000 0.000 0.266 121 P C -1.509 175.660 177.300 -0.218 0.000 1.186 121 P CA -0.182 62.721 63.100 -0.327 0.000 0.767 121 P CB -0.468 31.035 31.700 -0.327 0.000 0.820 122 P HA 0.070 4.490 4.420 -0.000 0.000 0.253 122 P C 0.603 177.869 177.300 -0.056 0.000 1.281 122 P CA 0.768 63.814 63.100 -0.089 0.000 0.792 122 P CB -0.365 31.296 31.700 -0.066 0.000 1.193 123 V N -0.113 119.759 119.914 -0.069 0.000 2.270 123 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 123 V C -0.204 175.934 176.094 0.074 0.000 1.043 123 V CA 4.461 66.755 62.300 -0.010 0.000 1.014 123 V CB 0.052 31.837 31.823 -0.063 0.000 0.645 123 V HN -0.221 7.829 8.190 -0.117 0.070 0.447 124 L N -2.474 118.798 121.223 0.082 0.000 2.331 124 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 124 L C -2.443 174.479 176.870 0.086 0.000 1.022 124 L CA -3.473 51.457 54.840 0.150 0.000 0.812 124 L CB 0.994 43.215 42.059 0.271 0.000 1.257 124 L HN -0.866 7.363 8.230 -0.001 0.000 0.435 125 P HA -0.014 4.406 4.420 -0.000 0.000 0.266 125 P C 0.076 177.441 177.300 0.107 0.000 1.193 125 P CA -0.097 63.049 63.100 0.077 0.000 0.770 125 P CB 0.523 32.269 31.700 0.076 0.000 0.836 126 V N 2.085 122.042 119.914 0.071 0.000 2.255 126 V HA -0.504 3.616 4.120 -0.000 0.000 0.247 126 V C 1.724 177.906 176.094 0.148 0.000 1.051 126 V CA 4.431 66.788 62.300 0.094 0.000 1.018 126 V CB -0.133 31.718 31.823 0.046 0.000 0.641 126 V HN 0.637 8.854 8.190 0.044 0.000 0.445 127 N N -1.779 116.983 118.700 0.105 0.000 2.149 127 N HA -0.317 4.423 4.740 -0.000 0.000 0.188 127 N C 2.256 177.831 175.510 0.109 0.000 1.019 127 N CA 2.775 55.881 53.050 0.094 0.000 0.857 127 N CB -0.786 37.739 38.487 0.062 0.000 0.997 127 N HN 0.047 8.475 8.380 0.080 0.000 0.426 128 V N -0.382 119.608 119.914 0.126 0.000 2.283 128 V HA -0.281 3.839 4.120 -0.000 0.000 0.243 128 V C 1.770 177.977 176.094 0.189 0.000 1.039 128 V CA 3.224 65.600 62.300 0.127 0.000 1.016 128 V CB -0.475 31.419 31.823 0.118 0.000 0.650 128 V HN -0.736 7.510 8.190 0.124 0.018 0.449 129 F N 0.980 120.994 119.950 0.108 0.000 2.091 129 F HA -0.499 4.028 4.527 -0.000 0.000 0.299 129 F C 1.403 177.310 175.800 0.178 0.000 1.103 129 F CA 4.143 62.245 58.000 0.169 0.000 1.228 129 F CB 0.372 39.422 39.000 0.084 0.000 0.984 129 F HN -0.163 8.349 8.300 0.355 0.000 0.477 130 L N -2.871 118.516 121.223 0.272 0.000 2.012 130 L HA -0.547 3.793 4.340 -0.000 0.000 0.210 130 L C 2.131 179.014 176.870 0.023 0.000 1.073 130 L CA 3.560 58.491 54.840 0.152 0.000 0.748 130 L CB -0.524 41.637 42.059 0.170 0.000 0.891 130 L HN 0.032 8.471 8.230 0.348 0.000 0.431 131 R N -2.366 118.145 120.500 0.019 0.000 2.090 131 R HA -0.215 4.125 4.340 -0.000 0.000 0.228 131 R C 2.151 178.400 176.300 -0.086 0.000 1.110 131 R CA 3.092 59.180 56.100 -0.020 0.000 0.973 131 R CB -0.831 29.466 30.300 -0.006 0.000 0.869 131 R HN -0.640 7.663 8.270 0.055 0.000 0.440 132 T N 3.193 117.675 114.554 -0.120 0.000 2.701 132 T HA -0.320 4.030 4.350 -0.000 0.000 0.263 132 T C 1.409 175.893 174.700 -0.359 0.000 1.040 132 T CA 5.162 67.103 62.100 -0.264 0.000 1.147 132 T CB -1.007 67.685 68.868 -0.293 0.000 0.865 132 T HN -0.209 7.993 8.240 -0.063 0.000 0.426 133 D N 1.920 122.145 120.400 -0.293 0.000 2.116 133 D HA -0.427 4.213 4.640 -0.000 0.000 0.193 133 D C 1.573 177.809 176.300 -0.107 0.000 0.998 133 D CA 3.725 57.607 54.000 -0.198 0.000 0.836 133 D CB 0.101 40.706 40.800 -0.325 0.000 0.951 133 D HN 0.178 8.265 8.370 -0.294 0.106 0.449 134 A N -0.781 121.991 122.820 -0.079 0.000 1.877 134 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 134 A C 1.909 179.451 177.584 -0.070 0.000 1.186 134 A CA 3.012 55.030 52.037 -0.031 0.000 0.620 134 A CB -0.742 18.249 19.000 -0.016 0.000 0.822 134 A HN -0.033 7.896 8.150 -0.089 0.168 0.443 135 A N -1.302 121.444 122.820 -0.124 0.000 1.902 135 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 135 A C 2.217 179.691 177.584 -0.182 0.000 1.181 135 A CA 2.833 54.790 52.037 -0.133 0.000 0.623 135 A CB -0.553 18.361 19.000 -0.142 0.000 0.818 135 A HN 0.111 7.996 8.150 -0.136 0.184 0.443 136 L N -2.469 118.563 121.223 -0.319 0.000 2.046 136 L HA -0.332 4.008 4.340 -0.000 0.000 0.208 136 L C 2.368 179.048 176.870 -0.318 0.000 1.077 136 L CA 2.828 57.403 54.840 -0.443 0.000 0.747 136 L CB -0.675 40.885 42.059 -0.832 0.000 0.896 136 L HN 0.560 8.465 8.230 -0.359 0.110 0.432 137 G N -2.018 106.683 108.800 -0.166 0.000 2.442 137 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.219 137 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.219 137 G C 1.087 176.029 174.900 0.071 0.000 1.141 137 G CA 2.639 47.833 45.100 0.156 0.000 0.763 137 G HN 0.315 8.408 8.290 -0.182 0.088 0.554 138 T N 4.274 118.832 114.554 0.007 0.000 2.788 138 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 138 T C 2.244 176.946 174.700 0.003 0.000 1.044 138 T CA 4.424 66.526 62.100 0.004 0.000 1.139 138 T CB -0.443 68.417 68.868 -0.014 0.000 0.867 138 T HN -0.374 7.851 8.240 -0.025 0.000 0.454 139 V N 2.847 122.753 119.914 -0.015 0.000 2.261 139 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 139 V C 1.462 177.565 176.094 0.016 0.000 1.047 139 V CA 4.003 66.296 62.300 -0.012 0.000 1.015 139 V CB -0.928 30.872 31.823 -0.038 0.000 0.642 139 V HN -0.575 7.573 8.190 -0.039 0.019 0.446 140 L N -0.815 120.436 121.223 0.047 0.000 1.990 140 L HA -0.439 3.901 4.340 -0.000 0.000 0.213 140 L C 1.711 178.615 176.870 0.057 0.000 1.072 140 L CA 3.238 58.126 54.840 0.080 0.000 0.755 140 L CB -0.470 41.697 42.059 0.181 0.000 0.889 140 L HN -0.426 7.829 8.230 0.042 0.000 0.432 141 M N -1.569 118.066 119.600 0.060 0.000 2.082 141 M HA -0.614 3.866 4.480 -0.000 0.000 0.258 141 M C 2.021 178.339 176.300 0.030 0.000 1.069 141 M CA 4.583 59.909 55.300 0.043 0.000 1.102 141 M CB -0.235 32.386 32.600 0.035 0.000 1.336 141 M HN -0.384 7.949 8.290 0.073 0.000 0.404 142 E N -0.367 119.846 120.200 0.021 0.000 2.077 142 E HA -0.341 4.009 4.350 -0.000 0.000 0.193 142 E C 2.798 179.409 176.600 0.018 0.000 0.989 142 E CA 3.134 59.543 56.400 0.015 0.000 0.800 142 E CB -0.053 29.652 29.700 0.008 0.000 0.746 142 E HN -0.447 7.925 8.360 0.021 0.000 0.452 143 I N -1.305 119.274 120.570 0.015 0.000 2.226 143 I HA -0.414 3.756 4.170 -0.000 0.000 0.245 143 I C 2.394 178.514 176.117 0.005 0.000 1.100 143 I CA 3.589 64.894 61.300 0.009 0.000 1.374 143 I CB -0.252 37.751 38.000 0.005 0.000 1.057 143 I HN 0.151 8.371 8.210 0.016 0.000 0.413 144 R N -1.529 118.979 120.500 0.014 0.000 2.057 144 R HA -0.197 4.143 4.340 -0.000 0.000 0.229 144 R C 1.282 177.652 176.300 0.116 0.000 1.136 144 R CA 3.008 59.124 56.100 0.026 0.000 0.952 144 R CB 0.309 30.634 30.300 0.041 0.000 0.848 144 R HN 0.186 8.461 8.270 0.021 0.007 0.430 145 N N -3.287 115.480 118.700 0.112 0.000 2.609 145 N HA -0.014 4.726 4.740 -0.000 0.000 0.190 145 N C -0.050 175.519 175.510 0.099 0.000 1.157 145 N CA 1.182 54.303 53.050 0.119 0.000 0.918 145 N CB 0.265 38.745 38.487 -0.013 0.000 0.978 145 N HN -0.084 8.224 8.380 0.067 0.113 0.448 146 T N 2.340 116.938 114.554 0.073 0.000 2.794 146 T HA 0.001 4.351 4.350 -0.000 0.000 0.296 146 T C -0.127 174.610 174.700 0.062 0.000 0.949 146 T CA 1.599 63.733 62.100 0.057 0.000 1.101 146 T CB 0.003 68.892 68.868 0.035 0.000 0.905 146 T HN -0.802 7.404 8.240 0.060 0.070 0.516 147 D N 6.395 126.839 120.400 0.075 0.000 2.701 147 D HA -0.334 4.306 4.640 -0.000 0.000 0.235 147 D C 0.607 176.939 176.300 0.054 0.000 1.155 147 D CA 0.979 55.025 54.000 0.077 0.000 0.649 147 D CB -0.166 40.666 40.800 0.052 0.000 1.050 147 D HN 0.481 8.897 8.370 0.077 0.000 0.425 148 Y N -0.140 120.089 120.300 -0.119 0.000 2.139 148 Y HA -0.416 4.134 4.550 -0.000 0.000 0.282 148 Y C -0.145 175.493 175.900 -0.437 0.000 1.179 148 Y CA 3.134 61.040 58.100 -0.324 0.000 1.161 148 Y CB 0.224 38.386 38.460 -0.497 0.000 0.970 148 Y HN -0.395 7.963 8.280 0.168 0.024 0.511 149 Y N -3.692 116.701 120.300 0.155 0.000 2.493 149 Y HA 0.014 4.564 4.550 -0.000 0.000 0.275 149 Y C 0.623 176.543 175.900 0.032 0.000 1.183 149 Y CA -0.792 57.356 58.100 0.080 0.000 1.258 149 Y CB -0.613 37.914 38.460 0.111 0.000 1.108 149 Y HN -0.462 7.915 8.280 0.161 0.000 0.521 150 G N 1.084 109.935 108.800 0.085 0.000 2.484 150 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 150 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 150 G C 0.090 175.014 174.900 0.040 0.000 1.219 150 G CA 0.933 46.071 45.100 0.063 0.000 0.791 150 G HN -0.135 7.991 8.290 0.036 0.186 0.550 151 T N 3.233 117.790 114.554 0.006 0.000 2.901 151 T HA 0.147 4.497 4.350 -0.000 0.000 0.301 151 T C -1.875 172.832 174.700 0.012 0.000 1.012 151 T CA -1.088 61.016 62.100 0.007 0.000 1.135 151 T CB -0.101 68.767 68.868 -0.001 0.000 0.936 151 T HN 0.078 8.304 8.240 -0.023 0.000 0.539 152 P HA 0.177 4.597 4.420 -0.000 0.000 0.275 152 P C 0.655 177.965 177.300 0.016 0.000 1.266 152 P CA -1.186 61.929 63.100 0.025 0.000 0.793 152 P CB 0.715 32.429 31.700 0.022 0.000 1.074 153 L N 1.377 122.612 121.223 0.020 0.000 1.989 153 L HA -0.451 3.889 4.340 -0.000 0.000 0.211 153 L C 2.176 179.053 176.870 0.011 0.000 1.071 153 L CA 3.911 58.760 54.840 0.015 0.000 0.749 153 L CB -0.594 41.477 42.059 0.020 0.000 0.890 153 L HN 0.246 8.492 8.230 0.027 0.000 0.431 154 E N -0.846 119.359 120.200 0.009 0.000 2.114 154 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 154 E C 2.205 178.807 176.600 0.004 0.000 1.008 154 E CA 3.582 59.985 56.400 0.004 0.000 0.810 154 E CB -1.224 28.477 29.700 0.002 0.000 0.739 154 E HN 0.495 8.861 8.360 0.011 0.000 0.456 155 G N -1.224 107.580 108.800 0.006 0.000 2.414 155 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 155 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 155 G C 1.180 176.087 174.900 0.013 0.000 1.188 155 G CA 1.580 46.684 45.100 0.006 0.000 0.783 155 G HN -0.138 8.147 8.290 0.009 0.009 0.537 156 L N 1.922 123.157 121.223 0.020 0.000 2.043 156 L HA -0.508 3.832 4.340 -0.000 0.000 0.212 156 L C 2.204 179.099 176.870 0.042 0.000 1.075 156 L CA 2.847 57.712 54.840 0.041 0.000 0.752 156 L CB -0.152 41.914 42.059 0.011 0.000 0.891 156 L HN -0.030 8.207 8.230 0.013 0.000 0.432 157 R N -2.224 118.289 120.500 0.022 0.000 2.103 157 R HA -0.430 3.910 4.340 -0.000 0.000 0.242 157 R C 2.168 178.473 176.300 0.008 0.000 1.142 157 R CA 3.983 60.094 56.100 0.018 0.000 0.960 157 R CB -0.580 29.726 30.300 0.009 0.000 0.858 157 R HN 0.422 8.701 8.270 0.016 0.000 0.439 158 K N -1.435 118.961 120.400 -0.006 0.000 2.103 158 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 158 K C 2.243 178.803 176.600 -0.068 0.000 1.052 158 K CA 2.495 58.765 56.287 -0.028 0.000 0.945 158 K CB -0.214 32.269 32.500 -0.028 0.000 0.722 158 K HN -0.552 7.606 8.250 -0.002 0.091 0.443 159 E N -1.276 118.876 120.200 -0.080 0.000 2.150 159 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 159 E C 1.769 178.202 176.600 -0.280 0.000 0.985 159 E CA 2.195 58.451 56.400 -0.241 0.000 0.814 159 E CB 0.152 29.743 29.700 -0.182 0.000 0.752 159 E HN -0.403 7.938 8.360 -0.031 0.000 0.466 160 R N -1.472 119.014 120.500 -0.023 0.000 2.153 160 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 160 R C 0.595 176.918 176.300 0.038 0.000 1.072 160 R CA -0.519 55.634 56.100 0.089 0.000 0.990 160 R CB 0.288 30.668 30.300 0.134 0.000 0.889 160 R HN -0.106 8.164 8.270 0.021 0.012 0.452 161 G N -0.696 108.101 108.800 -0.005 0.000 2.248 161 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.263 161 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.263 161 G C -0.673 174.238 174.900 0.019 0.000 1.082 161 G CA -0.082 45.017 45.100 -0.002 0.000 0.863 161 G HN -0.454 7.680 8.290 -0.020 0.144 0.495 162 V N -5.628 114.297 119.914 0.018 0.000 2.904 162 V HA 0.273 4.393 4.120 -0.000 0.000 0.305 162 V C -0.198 175.901 176.094 0.008 0.000 1.067 162 V CA -1.606 60.704 62.300 0.016 0.000 1.044 162 V CB 1.048 32.880 31.823 0.016 0.000 1.050 162 V HN -0.520 7.679 8.190 0.015 0.000 0.475 163 K N 2.636 123.039 120.400 0.005 0.000 2.296 163 K HA 0.135 4.455 4.320 -0.000 0.000 0.257 163 K C -0.671 175.933 176.600 0.006 0.000 1.088 163 K CA -0.924 55.366 56.287 0.004 0.000 0.980 163 K CB 0.079 32.580 32.500 0.002 0.000 1.430 163 K HN 0.153 8.405 8.250 0.004 0.000 0.441 164 V N 6.092 126.011 119.914 0.008 0.000 2.400 164 V HA -0.140 3.980 4.120 -0.000 0.000 0.263 164 V C 0.611 176.719 176.094 0.024 0.000 1.026 164 V CA 0.997 63.306 62.300 0.014 0.000 1.077 164 V CB -1.017 30.809 31.823 0.005 0.000 1.054 164 V HN 0.635 8.828 8.190 0.005 0.000 0.477 165 L N 6.615 127.861 121.223 0.039 0.000 2.492 165 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 165 L C 0.420 177.368 176.870 0.130 0.000 1.132 165 L CA 0.931 55.805 54.840 0.058 0.000 0.850 165 L CB 0.364 42.447 42.059 0.039 0.000 0.966 165 L HN 0.752 9.004 8.230 0.036 0.000 0.454 166 H N -1.090 117.975 119.070 -0.007 0.000 3.093 166 H HA 0.221 4.777 4.556 -0.000 0.000 0.312 166 H C -2.408 172.918 175.328 -0.003 0.000 1.213 166 H CA -0.396 55.650 56.048 -0.005 0.000 1.366 166 H CB 1.911 31.670 29.762 -0.006 0.000 1.998 166 H HN -0.299 8.006 8.280 0.110 0.041 0.522 167 L N 4.832 125.683 121.223 -0.621 0.000 2.410 167 L HA 0.323 4.663 4.340 -0.000 0.000 0.270 167 L C 0.414 176.887 176.870 -0.661 0.000 0.983 167 L CA -0.468 54.131 54.840 -0.402 0.000 0.822 167 L CB 2.757 44.705 42.059 -0.186 0.000 1.285 167 L HN 0.407 8.173 8.230 -0.772 0.000 0.409 168 Q N 0.000 119.639 119.800 -0.268 0.000 2.315 168 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 168 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 168 Q CB 0.000 28.824 28.738 0.143 0.000 1.108 168 Q HN 0.000 8.224 8.270 -0.076 0.000 0.481