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 2jy9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAISRTVSI ADNELEITAI RAQGAGGQHV NKTSSAIHLR FDIRASGLPE DATA SEQUENCE YYKQRLLTAS HHLISDDGVI IIKAQEFRSQ ELNREAAIAR LVAVIKELTA DATA SEQUENCE EQKSRRATRP TRASKERRLS SKAQKSSVKA LRGKVRRPLD LEHHHHHH 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 4.496 4.480 0.026 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 6.602 127.188 120.570 0.028 0.000 2.389 2 I HA 0.266 4.439 4.170 0.005 0.000 0.288 2 I C -1.793 174.324 176.117 -0.000 0.000 0.999 2 I CA -1.382 59.927 61.300 0.015 0.000 1.129 2 I CB 2.859 40.874 38.000 0.025 0.000 1.288 2 I HN 0.692 8.926 8.210 0.040 0.000 0.444 3 A N 8.837 131.647 122.820 -0.016 0.000 2.544 3 A HA 0.082 4.389 4.320 -0.022 0.000 0.301 3 A C -0.901 176.651 177.584 -0.053 0.000 1.368 3 A CA -0.494 51.527 52.037 -0.026 0.000 1.045 3 A CB -0.581 18.408 19.000 -0.019 0.000 1.129 3 A HN 0.439 8.580 8.150 -0.014 0.000 0.540 4 I N 3.080 123.603 120.570 -0.079 0.000 2.823 4 I HA -0.037 4.036 4.170 -0.161 0.000 0.290 4 I C 0.063 176.099 176.117 -0.135 0.000 1.091 4 I CA -0.970 60.235 61.300 -0.159 0.000 1.365 4 I CB 0.641 38.490 38.000 -0.251 0.000 1.427 4 I HN -0.490 7.685 8.210 -0.058 0.000 0.583 5 S N 3.629 119.251 115.700 -0.131 0.000 2.652 5 S HA -0.022 4.436 4.470 -0.020 0.000 0.270 5 S C 0.192 174.763 174.600 -0.047 0.000 1.243 5 S CA -0.057 58.124 58.200 -0.032 0.000 0.999 5 S CB 0.753 63.995 63.200 0.071 0.000 0.973 5 S HN 0.263 8.482 8.310 -0.152 0.000 0.544 6 R N 1.395 121.920 120.500 0.042 0.000 2.958 6 R HA -0.272 4.117 4.340 0.082 0.000 0.277 6 R C 0.177 176.482 176.300 0.007 0.000 0.940 6 R CA 0.977 57.122 56.100 0.074 0.000 0.664 6 R CB -1.481 28.941 30.300 0.203 0.000 1.551 6 R HN 0.701 9.002 8.270 0.052 0.000 0.455 7 T N -2.505 112.047 114.554 -0.003 0.000 12.127 7 T HA -0.424 3.922 4.350 -0.006 0.000 0.407 7 T C -0.735 173.950 174.700 -0.025 0.000 1.530 7 T CA 3.060 65.155 62.100 -0.009 0.000 2.499 7 T CB -0.343 68.528 68.868 0.006 0.000 2.756 7 T HN 0.136 8.376 8.240 0.000 0.000 0.804 8 V N 1.889 121.772 119.914 -0.051 0.000 2.732 8 V HA 0.157 4.257 4.120 -0.032 0.000 0.310 8 V C -1.827 174.225 176.094 -0.070 0.000 1.053 8 V CA -1.192 61.076 62.300 -0.054 0.000 0.957 8 V CB 1.660 33.450 31.823 -0.056 0.000 1.018 8 V HN -0.043 7.994 8.190 -0.069 0.111 0.452 9 S N 3.468 119.146 115.700 -0.037 0.000 2.595 9 S HA 0.152 4.660 4.470 -0.039 -0.062 0.281 9 S C -1.393 173.217 174.600 0.017 0.000 1.117 9 S CA -1.434 56.754 58.200 -0.020 0.000 0.873 9 S CB 2.703 65.894 63.200 -0.016 0.000 1.108 9 S HN -0.071 8.225 8.310 -0.024 0.000 0.477 10 I N 2.473 123.079 120.570 0.060 0.000 2.437 10 I HA 0.118 4.318 4.170 0.049 0.000 0.298 10 I C -0.872 175.276 176.117 0.052 0.000 0.984 10 I CA -2.120 59.230 61.300 0.083 0.000 1.214 10 I CB 2.565 40.691 38.000 0.210 0.000 1.365 10 I HN 0.304 8.550 8.210 0.060 0.000 0.469 11 A N 6.745 129.583 122.820 0.030 0.000 2.281 11 A HA 0.028 4.358 4.320 0.016 0.000 0.271 11 A C -0.004 177.595 177.584 0.025 0.000 1.196 11 A CA 0.510 52.559 52.037 0.020 0.000 0.807 11 A CB 0.763 19.768 19.000 0.009 0.000 1.138 11 A HN 0.179 8.342 8.150 0.022 0.000 0.506 12 D N -1.442 118.968 120.400 0.018 0.000 2.468 12 D HA -0.188 4.550 4.640 0.024 -0.083 0.243 12 D C 1.393 177.703 176.300 0.016 0.000 0.994 12 D CA 2.940 56.951 54.000 0.018 0.000 0.932 12 D CB 0.604 41.413 40.800 0.014 0.000 1.078 12 D HN 0.562 8.940 8.370 0.013 0.000 0.473 13 N N -0.043 118.664 118.700 0.011 0.000 2.494 13 N HA -0.135 4.611 4.740 0.011 0.000 0.182 13 N C -0.241 175.273 175.510 0.007 0.000 1.076 13 N CA 1.399 54.455 53.050 0.009 0.000 0.908 13 N CB -0.432 38.058 38.487 0.006 0.000 0.967 13 N HN 0.149 8.535 8.380 0.009 0.000 0.449 14 E N -1.826 118.377 120.200 0.005 0.000 2.494 14 E HA 0.012 4.359 4.350 -0.005 0.000 0.193 14 E C -0.443 176.156 176.600 -0.002 0.000 1.074 14 E CA -0.376 56.023 56.400 -0.002 0.000 0.867 14 E CB -0.557 29.137 29.700 -0.009 0.000 0.924 14 E HN -0.002 8.307 8.360 0.008 0.055 0.502 15 L N -1.227 120.003 121.223 0.011 0.000 2.436 15 L HA -0.073 4.281 4.340 0.022 0.000 0.265 15 L C 0.098 176.975 176.870 0.013 0.000 1.168 15 L CA -0.180 54.671 54.840 0.020 0.000 0.815 15 L CB 0.486 42.564 42.059 0.032 0.000 1.109 15 L HN -0.897 7.234 8.230 0.014 0.107 0.462 16 E N 2.498 122.705 120.200 0.011 0.000 2.115 16 E HA 0.167 4.527 4.350 0.017 0.000 0.282 16 E C -1.920 174.692 176.600 0.021 0.000 0.987 16 E CA -0.945 55.463 56.400 0.014 0.000 0.797 16 E CB 0.512 30.216 29.700 0.006 0.000 1.086 16 E HN 0.374 8.743 8.360 0.015 0.000 0.397 17 I N 5.288 125.881 120.570 0.038 0.000 2.447 17 I HA 0.548 4.901 4.170 0.042 -0.158 0.287 17 I C -0.367 175.799 176.117 0.081 0.000 1.023 17 I CA -2.429 58.901 61.300 0.049 0.000 1.083 17 I CB 1.366 39.387 38.000 0.036 0.000 1.245 17 I HN 0.346 8.578 8.210 0.037 0.000 0.434 18 T N 7.027 121.663 114.554 0.137 0.000 2.887 18 T HA 0.385 4.788 4.350 0.088 0.000 0.288 18 T C -2.012 172.754 174.700 0.110 0.000 1.021 18 T CA -1.574 60.610 62.100 0.141 0.000 1.000 18 T CB 2.774 71.780 68.868 0.229 0.000 1.034 18 T HN 1.145 9.357 8.240 0.152 0.119 0.467 19 A N 4.309 127.161 122.820 0.054 0.000 2.271 19 A HA 0.589 4.938 4.320 0.048 0.000 0.317 19 A C -0.940 176.649 177.584 0.008 0.000 1.245 19 A CA -1.397 50.660 52.037 0.034 0.000 0.857 19 A CB 1.423 20.433 19.000 0.017 0.000 1.175 19 A HN 0.305 8.479 8.150 0.038 0.000 0.512 20 I N 4.565 125.140 120.570 0.008 0.000 2.315 20 I HA 0.022 4.164 4.170 -0.047 0.000 0.291 20 I C -1.237 174.870 176.117 -0.016 0.000 1.006 20 I CA -0.274 61.014 61.300 -0.021 0.000 1.265 20 I CB 0.986 38.975 38.000 -0.018 0.000 1.387 20 I HN -0.188 8.039 8.210 0.028 0.000 0.475 21 R N 8.620 129.107 120.500 -0.022 0.000 2.332 21 R HA 0.170 4.502 4.340 -0.014 0.000 0.306 21 R C -1.553 174.738 176.300 -0.016 0.000 1.117 21 R CA -1.165 54.925 56.100 -0.016 0.000 1.108 21 R CB 0.517 30.809 30.300 -0.013 0.000 1.126 21 R HN 0.322 8.575 8.270 -0.029 0.000 0.548 22 A N 5.670 128.483 122.820 -0.012 0.000 2.366 22 A HA -0.037 4.274 4.320 -0.015 0.000 0.272 22 A C -1.302 176.281 177.584 -0.001 0.000 1.135 22 A CA -0.029 52.002 52.037 -0.009 0.000 0.804 22 A CB 0.597 19.594 19.000 -0.005 0.000 1.064 22 A HN 0.179 8.322 8.150 -0.010 0.000 0.499 23 Q N 0.473 120.272 119.800 -0.002 0.000 3.224 23 Q HA -0.257 4.084 4.340 0.001 0.000 0.027 23 Q C -0.608 175.395 176.000 0.005 0.000 1.704 23 Q CA 0.279 56.084 55.803 0.003 0.000 0.244 23 Q CB 0.847 29.590 28.738 0.009 0.000 0.584 23 Q HN 0.111 8.377 8.270 -0.007 0.000 0.322 24 G N 2.452 111.255 108.800 0.004 0.000 2.396 24 G HA2 0.041 4.004 3.960 0.005 0.000 0.292 24 G HA3 0.041 4.003 3.960 0.002 0.000 0.292 24 G C -0.972 173.934 174.900 0.009 0.000 1.106 24 G CA -0.276 44.827 45.100 0.005 0.000 1.055 24 G HN 0.173 8.465 8.290 0.002 0.000 0.424 25 A N 3.777 126.607 122.820 0.015 0.000 2.477 25 A HA -0.045 4.288 4.320 0.022 0.000 0.246 25 A C 0.349 177.939 177.584 0.010 0.000 1.078 25 A CA 0.156 52.205 52.037 0.021 0.000 0.770 25 A CB 0.632 19.655 19.000 0.038 0.000 1.011 25 A HN -0.255 7.905 8.150 0.016 0.000 0.494 26 G N 1.333 110.135 108.800 0.003 0.000 3.343 26 G HA2 0.056 4.015 3.960 -0.002 0.000 0.279 26 G HA3 0.056 4.012 3.960 -0.007 0.000 0.279 26 G C 0.028 174.922 174.900 -0.010 0.000 0.919 26 G CA -0.460 44.637 45.100 -0.004 0.000 1.812 26 G HN 0.652 8.944 8.290 0.003 0.000 0.584 27 G N 5.832 114.629 108.800 -0.005 0.000 5.426 27 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.297 27 G HA3 -0.426 3.525 3.960 -0.015 0.000 0.297 27 G C 0.179 175.072 174.900 -0.012 0.000 1.422 27 G CA 0.242 45.337 45.100 -0.009 0.000 0.938 27 G HN -0.365 7.880 8.290 0.000 0.046 0.754 28 Q N 1.856 121.633 119.800 -0.039 0.000 2.256 28 Q HA 0.165 4.469 4.340 -0.061 0.000 0.232 28 Q C -0.246 175.716 176.000 -0.063 0.000 0.965 28 Q CA -1.052 54.698 55.803 -0.088 0.000 0.908 28 Q CB 1.000 29.640 28.738 -0.163 0.000 1.209 28 Q HN -0.152 8.056 8.270 -0.042 0.037 0.489 29 H N -0.580 118.486 119.070 -0.006 0.000 2.899 29 H HA -0.056 4.496 4.556 -0.006 0.000 0.303 29 H C -0.883 174.442 175.328 -0.004 0.000 1.042 29 H CA 0.245 56.289 56.048 -0.006 0.000 1.479 29 H CB 0.149 29.906 29.762 -0.008 0.000 1.493 29 H HN 0.336 8.449 8.280 -0.279 0.000 0.534 30 V N 5.190 125.156 119.914 0.087 0.000 3.174 30 V HA -0.180 3.945 4.120 0.009 0.000 0.254 30 V C -0.459 175.688 176.094 0.087 0.000 1.120 30 V CA 0.992 63.321 62.300 0.048 0.000 1.114 30 V CB 0.513 32.349 31.823 0.023 0.000 0.756 30 V HN 0.655 8.901 8.190 0.092 0.000 0.467 31 N N -0.820 117.948 118.700 0.114 0.000 2.701 31 N HA 0.233 5.016 4.740 0.072 0.000 0.290 31 N C -1.465 174.083 175.510 0.064 0.000 1.338 31 N CA -0.978 52.119 53.050 0.078 0.000 0.799 31 N CB 2.148 40.660 38.487 0.041 0.000 1.491 31 N HN -0.628 7.793 8.380 0.132 0.038 0.540 32 K N -3.880 116.528 120.400 0.013 0.000 2.447 32 K HA 0.161 4.415 4.320 -0.109 0.000 0.205 32 K C 0.165 176.742 176.600 -0.038 0.000 1.059 32 K CA 0.535 56.794 56.287 -0.047 0.000 1.065 32 K CB 0.546 33.021 32.500 -0.041 0.000 0.885 32 K HN 0.271 8.533 8.250 0.020 0.000 0.545 33 T N -3.091 111.455 114.554 -0.014 0.000 3.188 33 T HA 0.101 4.445 4.350 -0.010 0.000 0.250 33 T C 0.430 175.122 174.700 -0.012 0.000 1.077 33 T CA -0.075 62.020 62.100 -0.008 0.000 0.967 33 T CB -0.141 68.729 68.868 0.004 0.000 1.006 33 T HN -0.216 7.959 8.240 -0.001 0.064 0.552 34 S N 1.625 117.311 115.700 -0.023 0.000 2.768 34 S HA 0.054 4.595 4.470 -0.014 -0.080 0.246 34 S C -0.740 173.841 174.600 -0.033 0.000 1.006 34 S CA 0.465 58.651 58.200 -0.023 0.000 1.075 34 S CB -0.105 63.084 63.200 -0.019 0.000 0.786 34 S HN -0.299 7.899 8.310 -0.032 0.092 0.468 35 S N 1.102 116.783 115.700 -0.032 0.000 2.511 35 S HA 0.089 4.540 4.470 -0.031 0.000 0.233 35 S C -2.271 172.319 174.600 -0.016 0.000 1.104 35 S CA 0.319 58.497 58.200 -0.036 0.000 1.129 35 S CB 0.557 63.716 63.200 -0.068 0.000 1.159 35 S HN -0.981 7.185 8.310 -0.024 0.130 0.451 36 A N 3.967 126.788 122.820 0.003 0.000 2.574 36 A HA 0.361 4.786 4.320 0.022 -0.091 0.297 36 A C -2.610 175.002 177.584 0.047 0.000 1.062 36 A CA -0.578 51.475 52.037 0.027 0.000 0.686 36 A CB 2.979 22.003 19.000 0.039 0.000 1.285 36 A HN -0.326 7.825 8.150 0.002 0.000 0.403 37 I N 1.512 122.116 120.570 0.058 0.000 2.315 37 I HA 0.321 4.535 4.170 0.073 0.000 0.291 37 I C -1.412 174.774 176.117 0.115 0.000 1.006 37 I CA -1.832 59.511 61.300 0.072 0.000 1.265 37 I CB 0.507 38.535 38.000 0.046 0.000 1.387 37 I HN -0.047 8.193 8.210 0.050 0.000 0.475 38 H N 9.004 128.087 119.070 0.022 0.000 2.511 38 H HA 0.751 5.528 4.556 0.032 -0.202 0.328 38 H C -1.684 173.664 175.328 0.033 0.000 1.044 38 H CA -2.304 53.760 56.048 0.028 0.000 1.212 38 H CB 2.560 32.336 29.762 0.023 0.000 1.428 38 H HN 0.716 9.104 8.280 0.180 0.000 0.483 39 L N 1.563 122.588 121.223 -0.330 0.000 2.388 39 L HA 1.045 5.472 4.340 -0.163 -0.186 0.264 39 L C -2.260 174.422 176.870 -0.314 0.000 0.998 39 L CA -1.984 52.718 54.840 -0.232 0.000 0.817 39 L CB 4.154 46.173 42.059 -0.065 0.000 1.338 39 L HN 0.004 8.036 8.230 -0.331 0.000 0.414 40 R N -1.343 119.062 120.500 -0.158 0.000 2.686 40 R HA 0.869 5.355 4.340 -0.073 -0.190 0.283 40 R C -1.431 174.910 176.300 0.068 0.000 0.978 40 R CA -1.892 54.166 56.100 -0.069 0.000 0.897 40 R CB 3.566 33.829 30.300 -0.060 0.000 1.192 40 R HN -0.226 7.992 8.270 -0.087 0.000 0.457 41 F N 4.123 124.055 119.950 -0.030 0.000 2.308 41 F HA 0.274 4.805 4.527 0.006 0.000 0.370 41 F C -2.400 173.412 175.800 0.020 0.000 1.100 41 F CA -0.975 57.029 58.000 0.007 0.000 1.108 41 F CB 2.412 41.431 39.000 0.032 0.000 1.293 41 F HN 0.926 9.236 8.300 0.206 0.114 0.478 42 D N 7.474 127.691 120.400 -0.304 0.000 2.192 42 D HA 0.320 4.915 4.640 -0.074 0.000 0.246 42 D C 0.137 176.262 176.300 -0.292 0.000 1.042 42 D CA -2.251 51.633 54.000 -0.194 0.000 0.847 42 D CB 2.625 43.358 40.800 -0.113 0.000 1.186 42 D HN 0.052 8.188 8.370 -0.391 0.000 0.461 43 I N 3.490 123.981 120.570 -0.132 0.000 2.252 43 I HA -0.391 3.718 4.170 -0.102 0.000 0.245 43 I C 1.928 177.995 176.117 -0.083 0.000 1.102 43 I CA 3.307 64.557 61.300 -0.082 0.000 1.385 43 I CB 0.244 38.245 38.000 0.001 0.000 1.064 43 I HN 0.464 8.638 8.210 -0.060 0.000 0.414 44 R N -0.031 120.429 120.500 -0.066 0.000 2.189 44 R HA -0.219 4.100 4.340 -0.036 0.000 0.223 44 R C 1.210 177.472 176.300 -0.064 0.000 1.092 44 R CA 2.642 58.713 56.100 -0.049 0.000 0.989 44 R CB -0.240 30.039 30.300 -0.034 0.000 0.876 44 R HN -0.638 7.834 8.270 -0.060 -0.238 0.457 45 A N -3.342 119.420 122.820 -0.098 0.000 2.169 45 A HA 0.054 4.332 4.320 -0.069 0.000 0.212 45 A C -0.618 176.901 177.584 -0.108 0.000 1.153 45 A CA 1.045 53.023 52.037 -0.100 0.000 0.756 45 A CB 0.259 19.187 19.000 -0.120 0.000 0.813 45 A HN 0.060 8.198 8.150 -0.123 -0.062 0.471 46 S N -2.311 113.314 115.700 -0.124 0.000 2.921 46 S HA 0.230 4.649 4.470 -0.085 0.000 0.315 46 S C -0.717 173.849 174.600 -0.056 0.000 1.087 46 S CA -0.648 57.488 58.200 -0.106 0.000 0.877 46 S CB 1.853 64.949 63.200 -0.172 0.000 1.340 46 S HN -0.533 7.513 8.310 -0.130 0.186 0.622 47 G N 1.285 110.065 108.800 -0.033 0.000 4.465 47 G HA2 0.335 4.294 3.960 -0.001 0.000 0.330 47 G HA3 0.335 4.293 3.960 -0.004 0.000 0.330 47 G C -1.259 173.654 174.900 0.022 0.000 1.475 47 G CA -0.181 44.917 45.100 -0.004 0.000 0.955 47 G HN 0.043 8.309 8.290 -0.039 0.000 0.516 48 L N 1.944 123.200 121.223 0.054 0.000 2.461 48 L HA 0.126 4.515 4.340 0.080 0.000 0.272 48 L C -1.162 175.782 176.870 0.124 0.000 1.197 48 L CA -1.793 53.121 54.840 0.123 0.000 0.836 48 L CB -0.432 41.796 42.059 0.282 0.000 1.105 48 L HN -0.411 7.844 8.230 0.043 0.000 0.477 49 P HA 0.079 4.553 4.420 0.092 0.000 0.273 49 P C 0.246 177.642 177.300 0.161 0.000 1.250 49 P CA -0.778 62.399 63.100 0.129 0.000 0.793 49 P CB 0.691 32.467 31.700 0.126 0.000 1.011 50 E N 1.823 122.105 120.200 0.137 0.000 2.051 50 E HA -0.389 4.019 4.350 0.096 0.000 0.192 50 E C 1.936 178.636 176.600 0.167 0.000 0.991 50 E CA 3.537 60.013 56.400 0.127 0.000 0.799 50 E CB -1.186 28.577 29.700 0.105 0.000 0.748 50 E HN 0.617 9.049 8.360 0.119 0.000 0.449 51 Y N -0.199 120.148 120.300 0.079 0.000 2.200 51 Y HA -0.326 4.251 4.550 0.044 0.000 0.290 51 Y C 1.512 177.473 175.900 0.101 0.000 1.137 51 Y CA 3.019 61.164 58.100 0.074 0.000 1.163 51 Y CB -0.524 37.980 38.460 0.072 0.000 0.988 51 Y HN -0.273 8.190 8.280 0.304 0.000 0.518 52 Y N -0.641 119.642 120.300 -0.029 0.000 2.163 52 Y HA -0.467 3.946 4.550 -0.228 0.000 0.288 52 Y C 1.348 177.189 175.900 -0.098 0.000 1.136 52 Y CA 3.560 61.599 58.100 -0.101 0.000 1.147 52 Y CB -0.085 38.391 38.460 0.026 0.000 0.987 52 Y HN -0.011 8.472 8.280 0.338 0.000 0.509 53 K N -2.503 117.910 120.400 0.022 0.000 2.148 53 K HA -0.443 3.824 4.320 -0.088 0.000 0.204 53 K C 2.386 178.913 176.600 -0.121 0.000 1.050 53 K CA 3.143 59.402 56.287 -0.047 0.000 0.942 53 K CB -0.731 31.793 32.500 0.039 0.000 0.724 53 K HN -0.277 8.065 8.250 0.154 0.000 0.446 54 Q N -0.929 118.801 119.800 -0.118 0.000 2.084 54 Q HA -0.254 4.034 4.340 -0.086 0.000 0.202 54 Q C 2.931 178.800 176.000 -0.219 0.000 0.978 54 Q CA 2.836 58.561 55.803 -0.130 0.000 0.844 54 Q CB -0.412 28.279 28.738 -0.079 0.000 0.898 54 Q HN -0.434 7.781 8.270 -0.075 0.010 0.426 55 R N 0.085 120.364 120.500 -0.369 0.000 2.083 55 R HA -0.206 3.926 4.340 -0.347 0.000 0.237 55 R C 2.519 178.622 176.300 -0.328 0.000 1.137 55 R CA 2.790 58.646 56.100 -0.407 0.000 0.951 55 R CB -0.378 29.587 30.300 -0.559 0.000 0.851 55 R HN -0.202 7.727 8.270 -0.432 0.082 0.434 56 L N -2.313 118.697 121.223 -0.356 0.000 2.131 56 L HA -0.245 3.923 4.340 -0.287 0.000 0.210 56 L C 2.338 179.110 176.870 -0.163 0.000 1.092 56 L CA 2.764 57.441 54.840 -0.271 0.000 0.759 56 L CB -0.508 41.400 42.059 -0.252 0.000 0.903 56 L HN -0.407 7.575 8.230 -0.413 0.000 0.435 57 L N -7.492 113.648 121.223 -0.139 0.000 2.529 57 L HA 0.063 4.359 4.340 -0.073 0.000 0.223 57 L C 0.843 177.664 176.870 -0.082 0.000 1.113 57 L CA 0.480 55.267 54.840 -0.088 0.000 0.861 57 L CB -0.535 41.485 42.059 -0.066 0.000 1.012 57 L HN -0.593 7.515 8.230 -0.160 0.026 0.461 58 T N -4.999 109.490 114.554 -0.109 0.000 3.039 58 T HA -0.064 4.249 4.350 -0.062 0.000 0.250 58 T C 0.489 175.131 174.700 -0.097 0.000 1.052 58 T CA 0.621 62.667 62.100 -0.089 0.000 1.125 58 T CB 0.991 69.804 68.868 -0.092 0.000 0.908 58 T HN -0.742 7.246 8.240 -0.145 0.164 0.473 59 A N 3.367 126.099 122.820 -0.147 0.000 2.671 59 A HA 0.155 4.379 4.320 -0.159 0.000 0.306 59 A C -0.793 176.714 177.584 -0.129 0.000 1.473 59 A CA -0.721 51.201 52.037 -0.191 0.000 1.155 59 A CB -0.885 17.929 19.000 -0.311 0.000 1.123 59 A HN 0.063 8.109 8.150 -0.175 0.000 0.545 60 S N 5.842 121.530 115.700 -0.019 0.000 2.465 60 S HA -0.167 4.324 4.470 0.036 0.000 0.307 60 S C -0.914 173.853 174.600 0.278 0.000 1.187 60 S CA 1.099 59.343 58.200 0.072 0.000 1.141 60 S CB -0.283 62.954 63.200 0.062 0.000 1.108 60 S HN -0.216 8.082 8.310 -0.020 0.000 0.525 61 H N 4.412 123.477 119.070 -0.009 0.000 2.821 61 H HA 0.405 4.983 4.556 0.036 0.000 0.373 61 H C 0.305 175.658 175.328 0.042 0.000 1.165 61 H CA -0.942 55.118 56.048 0.021 0.000 1.154 61 H CB 3.302 33.069 29.762 0.007 0.000 1.765 61 H HN -0.452 7.915 8.280 0.145 0.000 0.549 62 H N 5.483 124.571 119.070 0.030 0.000 2.456 62 H HA -0.286 4.282 4.556 0.021 0.000 0.296 62 H C 0.723 176.072 175.328 0.035 0.000 1.079 62 H CA 2.522 58.578 56.048 0.014 0.000 1.322 62 H CB 0.456 30.204 29.762 -0.022 0.000 1.388 62 H HN 0.558 8.906 8.280 0.114 0.000 0.538 63 L N -3.819 117.499 121.223 0.158 0.000 2.265 63 L HA -0.179 4.237 4.340 0.126 0.000 0.215 63 L C 0.222 177.118 176.870 0.044 0.000 1.117 63 L CA 1.772 56.675 54.840 0.106 0.000 0.782 63 L CB -0.266 41.856 42.059 0.106 0.000 0.914 63 L HN -0.011 8.307 8.230 0.188 0.024 0.441 64 I N -1.833 118.755 120.570 0.029 0.000 2.471 64 I HA -0.066 4.288 4.170 0.013 -0.177 0.286 64 I C 0.585 176.675 176.117 -0.045 0.000 1.079 64 I CA -1.316 59.983 61.300 -0.001 0.000 1.398 64 I CB -1.079 36.919 38.000 -0.004 0.000 1.403 64 I HN -0.511 7.584 8.210 0.062 0.153 0.530 65 S N 6.654 122.338 115.700 -0.026 0.000 2.345 65 S HA -0.102 4.323 4.470 -0.076 0.000 0.219 65 S C 0.083 174.656 174.600 -0.045 0.000 1.031 65 S CA 3.002 61.178 58.200 -0.040 0.000 0.984 65 S CB 0.790 63.990 63.200 -0.001 0.000 0.874 65 S HN 0.644 8.953 8.310 -0.001 0.000 0.451 66 D N -3.898 116.487 120.400 -0.026 0.000 1.068 66 D HA -0.010 4.613 4.640 -0.029 0.000 0.853 66 D C -1.232 175.058 176.300 -0.017 0.000 0.459 66 D CA 0.983 54.969 54.000 -0.024 0.000 1.343 66 D CB 0.039 40.826 40.800 -0.021 0.000 1.269 66 D HN -0.156 8.205 8.370 -0.016 0.000 0.405 67 D N 1.426 121.820 120.400 -0.010 0.000 2.323 67 D HA 0.148 4.782 4.640 -0.011 0.000 0.239 67 D C 0.179 176.474 176.300 -0.008 0.000 1.129 67 D CA 0.556 54.551 54.000 -0.008 0.000 0.865 67 D CB -0.082 40.716 40.800 -0.004 0.000 0.913 67 D HN 0.111 8.477 8.370 -0.007 0.000 0.517 68 G N -2.920 105.873 108.800 -0.012 0.000 2.162 68 G HA2 -0.266 3.676 3.960 -0.030 0.000 0.260 68 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.260 68 G C -1.227 173.684 174.900 0.018 0.000 0.976 68 G CA 0.004 45.095 45.100 -0.015 0.000 0.655 68 G HN 0.013 8.166 8.290 -0.015 0.128 0.533 69 V N -0.113 119.818 119.914 0.028 0.000 2.607 69 V HA 0.005 4.292 4.120 0.097 -0.109 0.289 69 V C -1.846 174.293 176.094 0.074 0.000 1.053 69 V CA -1.389 60.947 62.300 0.061 0.000 0.996 69 V CB 1.894 33.738 31.823 0.035 0.000 0.995 69 V HN -0.748 7.386 8.190 0.013 0.064 0.476 70 I N 9.108 129.758 120.570 0.133 0.000 2.321 70 I HA 0.304 4.691 4.170 0.066 -0.178 0.291 70 I C -1.128 175.032 176.117 0.072 0.000 0.998 70 I CA -0.904 60.459 61.300 0.104 0.000 1.227 70 I CB 0.783 38.857 38.000 0.123 0.000 1.368 70 I HN 0.529 8.864 8.210 0.207 0.000 0.466 71 I N 8.729 129.324 120.570 0.042 0.000 2.362 71 I HA 0.319 4.566 4.170 -0.083 -0.126 0.289 71 I C -1.798 174.321 176.117 0.003 0.000 0.994 71 I CA -1.310 59.990 61.300 0.000 0.000 1.158 71 I CB 2.516 40.572 38.000 0.095 0.000 1.315 71 I HN 0.317 8.555 8.210 0.047 0.000 0.451 72 I N 7.836 128.363 120.570 -0.072 0.000 2.339 72 I HA 0.250 4.438 4.170 0.030 0.000 0.290 72 I C -1.443 174.683 176.117 0.016 0.000 0.994 72 I CA -2.193 59.098 61.300 -0.014 0.000 1.191 72 I CB 0.251 38.239 38.000 -0.020 0.000 1.343 72 I HN 0.768 8.867 8.210 -0.186 0.000 0.458 73 K N 8.101 128.552 120.400 0.084 0.000 2.449 73 K HA 0.391 4.797 4.320 0.143 0.000 0.257 73 K C -1.408 175.237 176.600 0.075 0.000 0.989 73 K CA -0.920 55.439 56.287 0.119 0.000 0.916 73 K CB 1.420 34.011 32.500 0.152 0.000 1.136 73 K HN 0.444 8.742 8.250 0.081 0.000 0.439 74 A N 5.960 128.818 122.820 0.064 0.000 2.343 74 A HA 0.463 4.809 4.320 0.044 0.000 0.308 74 A C -2.295 175.317 177.584 0.046 0.000 1.092 74 A CA -0.998 51.068 52.037 0.048 0.000 0.751 74 A CB 2.696 21.720 19.000 0.040 0.000 1.203 74 A HN 0.096 8.291 8.150 0.074 0.000 0.452 75 Q N 2.685 122.510 119.800 0.041 0.000 2.567 75 Q HA 0.297 4.658 4.340 0.035 0.000 0.233 75 Q C -1.503 174.523 176.000 0.044 0.000 0.833 75 Q CA 0.037 55.861 55.803 0.035 0.000 0.844 75 Q CB 1.758 30.511 28.738 0.024 0.000 1.423 75 Q HN 0.279 8.572 8.270 0.039 0.000 0.442 76 E N 5.204 125.444 120.200 0.067 0.000 2.756 76 E HA 0.005 4.402 4.350 0.078 0.000 0.192 76 E C -1.618 175.090 176.600 0.180 0.000 1.022 76 E CA -0.039 56.422 56.400 0.101 0.000 1.224 76 E CB 0.795 30.554 29.700 0.098 0.000 1.252 76 E HN 0.229 8.631 8.360 0.070 0.000 0.494 77 F N -2.672 117.275 119.950 -0.004 0.000 2.675 77 F HA 0.265 4.786 4.527 -0.010 0.000 0.324 77 F C -1.502 174.295 175.800 -0.005 0.000 1.106 77 F CA -1.603 56.393 58.000 -0.006 0.000 0.970 77 F CB 2.325 41.322 39.000 -0.005 0.000 1.385 77 F HN -0.281 8.142 8.300 0.206 0.000 0.489 78 R N 0.808 120.884 120.500 -0.707 0.000 2.983 78 R HA -0.079 4.124 4.340 -0.228 0.000 0.241 78 R C -0.482 175.790 176.300 -0.047 0.000 1.202 78 R CA 0.434 56.304 56.100 -0.384 0.000 1.080 78 R CB 0.221 30.203 30.300 -0.530 0.000 1.019 78 R HN 0.062 7.170 8.270 -1.936 0.000 0.527 79 S N -2.178 113.507 115.700 -0.026 0.000 3.723 79 S HA -0.194 4.294 4.470 0.029 0.000 0.621 79 S C 0.035 174.660 174.600 0.042 0.000 0.618 79 S CA 0.025 58.255 58.200 0.050 0.000 1.427 79 S CB -0.168 63.113 63.200 0.135 0.000 0.882 79 S HN 0.032 8.290 8.310 -0.086 0.000 0.913 80 Q N 3.990 123.801 119.800 0.018 0.000 2.181 80 Q HA -0.359 4.211 4.340 0.019 -0.218 0.205 80 Q C 1.936 177.953 176.000 0.028 0.000 0.980 80 Q CA 2.949 58.763 55.803 0.019 0.000 0.862 80 Q CB -0.134 28.610 28.738 0.011 0.000 0.905 80 Q HN 0.606 8.880 8.270 0.007 0.000 0.429 81 E N -0.782 119.436 120.200 0.031 0.000 2.070 81 E HA -0.317 4.049 4.350 0.026 0.000 0.197 81 E C 1.861 178.483 176.600 0.036 0.000 1.004 81 E CA 3.393 59.812 56.400 0.031 0.000 0.805 81 E CB -0.665 29.054 29.700 0.032 0.000 0.744 81 E HN 0.392 8.754 8.360 0.030 0.015 0.451 82 L N -1.891 119.362 121.223 0.051 0.000 2.109 82 L HA -0.212 4.153 4.340 0.042 0.000 0.207 82 L C 1.392 178.293 176.870 0.051 0.000 1.086 82 L CA 3.171 58.044 54.840 0.055 0.000 0.760 82 L CB -0.170 41.940 42.059 0.085 0.000 0.910 82 L HN -0.424 7.732 8.230 0.060 0.110 0.437 83 N N 0.239 118.971 118.700 0.053 0.000 2.069 83 N HA -0.421 4.349 4.740 0.051 0.000 0.191 83 N C 2.361 177.892 175.510 0.034 0.000 1.031 83 N CA 3.831 56.908 53.050 0.045 0.000 0.852 83 N CB -0.310 38.200 38.487 0.038 0.000 1.018 83 N HN -0.265 8.077 8.380 0.056 0.071 0.423 84 R N 0.020 120.538 120.500 0.030 0.000 2.061 84 R HA -0.348 4.006 4.340 0.023 0.000 0.230 84 R C 2.278 178.591 176.300 0.022 0.000 1.140 84 R CA 3.801 59.915 56.100 0.025 0.000 0.940 84 R CB -0.051 30.263 30.300 0.023 0.000 0.839 84 R HN 0.286 8.574 8.270 0.031 0.000 0.429 85 E N -1.053 119.160 120.200 0.022 0.000 2.070 85 E HA -0.346 4.013 4.350 0.015 0.000 0.197 85 E C 2.361 178.970 176.600 0.016 0.000 1.004 85 E CA 2.963 59.374 56.400 0.018 0.000 0.805 85 E CB -0.454 29.257 29.700 0.019 0.000 0.744 85 E HN -0.304 8.071 8.360 0.025 0.000 0.451 86 A N -1.420 121.412 122.820 0.021 0.000 1.898 86 A HA -0.218 4.111 4.320 0.015 0.000 0.216 86 A C 2.066 179.659 177.584 0.016 0.000 1.181 86 A CA 3.016 55.065 52.037 0.019 0.000 0.620 86 A CB -0.864 18.151 19.000 0.025 0.000 0.819 86 A HN 0.158 8.323 8.150 0.026 0.000 0.442 87 A N -0.882 121.949 122.820 0.019 0.000 1.877 87 A HA -0.311 4.019 4.320 0.016 0.000 0.216 87 A C 2.110 179.698 177.584 0.008 0.000 1.186 87 A CA 2.949 54.995 52.037 0.015 0.000 0.620 87 A CB -0.704 18.305 19.000 0.016 0.000 0.822 87 A HN -0.508 7.656 8.150 0.022 0.000 0.443 88 I N -1.468 119.107 120.570 0.009 0.000 2.142 88 I HA -0.604 3.566 4.170 0.001 0.000 0.240 88 I C 1.719 177.834 176.117 -0.003 0.000 1.078 88 I CA 4.069 65.371 61.300 0.003 0.000 1.343 88 I CB -0.348 37.657 38.000 0.008 0.000 1.046 88 I HN 0.413 8.524 8.210 0.012 0.107 0.405 89 A N -0.655 122.166 122.820 0.001 0.000 1.917 89 A HA -0.371 3.947 4.320 -0.003 0.000 0.219 89 A C 2.270 179.852 177.584 -0.002 0.000 1.182 89 A CA 3.422 55.459 52.037 -0.000 0.000 0.633 89 A CB -0.926 18.076 19.000 0.003 0.000 0.819 89 A HN 0.510 8.553 8.150 0.006 0.111 0.448 90 R N -2.032 118.469 120.500 0.001 0.000 2.066 90 R HA -0.208 4.134 4.340 0.004 0.000 0.232 90 R C 2.503 178.802 176.300 -0.002 0.000 1.131 90 R CA 1.950 58.052 56.100 0.003 0.000 0.955 90 R CB -0.398 29.907 30.300 0.009 0.000 0.851 90 R HN -0.190 8.076 8.270 0.004 0.006 0.432 91 L N -1.786 119.431 121.223 -0.011 0.000 2.093 91 L HA -0.129 4.200 4.340 -0.018 0.000 0.208 91 L C 1.890 178.729 176.870 -0.052 0.000 1.085 91 L CA 3.401 58.223 54.840 -0.030 0.000 0.755 91 L CB -1.108 40.928 42.059 -0.038 0.000 0.904 91 L HN -0.131 8.095 8.230 -0.007 0.000 0.435 92 V N 0.762 120.649 119.914 -0.045 0.000 2.343 92 V HA -0.585 3.489 4.120 -0.076 0.000 0.247 92 V C 1.811 177.888 176.094 -0.029 0.000 1.051 92 V CA 5.150 67.421 62.300 -0.048 0.000 1.036 92 V CB -0.798 31.005 31.823 -0.033 0.000 0.654 92 V HN 0.311 8.482 8.190 -0.032 0.000 0.451 93 A N -0.469 122.342 122.820 -0.015 0.000 1.877 93 A HA -0.368 3.951 4.320 -0.003 0.000 0.216 93 A C 2.070 179.654 177.584 -0.001 0.000 1.186 93 A CA 3.256 55.291 52.037 -0.004 0.000 0.620 93 A CB -0.900 18.101 19.000 0.003 0.000 0.822 93 A HN -0.508 7.634 8.150 -0.013 0.000 0.443 94 V N -1.000 118.914 119.914 0.000 0.000 2.287 94 V HA -0.645 3.493 4.120 0.029 0.000 0.248 94 V C 2.100 178.180 176.094 -0.023 0.000 1.053 94 V CA 4.652 66.957 62.300 0.009 0.000 1.027 94 V CB -0.049 31.790 31.823 0.027 0.000 0.646 94 V HN -0.131 8.058 8.190 -0.002 0.000 0.447 95 I N -0.144 120.402 120.570 -0.041 0.000 2.151 95 I HA -0.626 3.509 4.170 -0.058 0.000 0.243 95 I C 2.330 178.450 176.117 0.004 0.000 1.080 95 I CA 4.655 65.935 61.300 -0.033 0.000 1.339 95 I CB -0.467 37.502 38.000 -0.051 0.000 1.039 95 I HN 0.409 8.479 8.210 -0.048 0.111 0.409 96 K N -0.562 119.840 120.400 0.004 0.000 2.097 96 K HA -0.299 4.043 4.320 0.037 0.000 0.206 96 K C 2.851 179.460 176.600 0.015 0.000 1.049 96 K CA 3.186 59.484 56.287 0.018 0.000 0.933 96 K CB -0.229 32.278 32.500 0.011 0.000 0.717 96 K HN -0.158 8.087 8.250 -0.009 0.000 0.442 97 E N -1.006 119.195 120.200 0.001 0.000 2.107 97 E HA -0.210 4.146 4.350 0.010 0.000 0.191 97 E C 2.830 179.413 176.600 -0.028 0.000 0.982 97 E CA 2.402 58.802 56.400 -0.000 0.000 0.809 97 E CB -0.208 29.500 29.700 0.014 0.000 0.756 97 E HN -0.291 7.947 8.360 -0.002 0.121 0.459 98 L N -1.459 119.721 121.223 -0.072 0.000 2.375 98 L HA 0.138 4.393 4.340 -0.141 0.000 0.215 98 L C 1.727 178.529 176.870 -0.114 0.000 1.108 98 L CA 1.445 56.200 54.840 -0.140 0.000 0.830 98 L CB -0.880 41.034 42.059 -0.243 0.000 0.959 98 L HN 0.333 8.524 8.230 -0.064 0.000 0.457 99 T N -0.903 113.623 114.554 -0.045 0.000 3.085 99 T HA -0.261 4.039 4.350 -0.083 0.000 0.263 99 T C 0.243 175.014 174.700 0.118 0.000 1.127 99 T CA 2.071 64.189 62.100 0.029 0.000 1.103 99 T CB -0.011 68.943 68.868 0.144 0.000 0.921 99 T HN -0.056 8.169 8.240 -0.025 0.000 0.510 100 A N 1.681 124.540 122.820 0.064 0.000 2.327 100 A HA 0.044 4.421 4.320 0.095 0.000 0.255 100 A C -0.753 176.875 177.584 0.073 0.000 1.099 100 A CA -0.564 51.515 52.037 0.071 0.000 0.801 100 A CB 1.151 20.174 19.000 0.038 0.000 1.062 100 A HN -0.739 7.274 8.150 0.026 0.153 0.496 101 E N -1.475 118.767 120.200 0.069 0.000 3.056 101 E HA -0.183 4.224 4.350 0.094 0.000 0.275 101 E C 1.535 178.155 176.600 0.034 0.000 1.468 101 E CA 0.311 56.748 56.400 0.062 0.000 1.219 101 E CB 0.497 30.225 29.700 0.047 0.000 1.119 101 E HN 0.087 8.482 8.360 0.059 0.000 0.710 102 Q N 0.160 119.977 119.800 0.029 0.000 2.651 102 Q HA -0.273 4.073 4.340 0.010 0.000 0.224 102 Q C 0.300 176.309 176.000 0.015 0.000 1.094 102 Q CA 1.081 56.895 55.803 0.017 0.000 1.018 102 Q CB 0.284 29.033 28.738 0.018 0.000 1.292 102 Q HN 0.027 8.317 8.270 0.034 0.000 0.588 103 K N -3.808 116.601 120.400 0.015 0.000 3.610 103 K HA -0.366 3.966 4.320 0.019 0.000 0.283 103 K C -0.930 175.684 176.600 0.024 0.000 1.210 103 K CA 0.450 56.748 56.287 0.018 0.000 1.026 103 K CB -0.405 32.105 32.500 0.017 0.000 1.295 103 K HN 0.438 8.696 8.250 0.012 0.000 0.468 104 S N 1.208 116.920 115.700 0.020 0.000 2.701 104 S HA -0.046 4.445 4.470 0.035 0.000 0.317 104 S C -0.797 173.830 174.600 0.046 0.000 1.149 104 S CA 0.539 58.756 58.200 0.027 0.000 1.052 104 S CB -0.619 62.590 63.200 0.014 0.000 1.257 104 S HN -0.269 7.921 8.310 0.013 0.128 0.532 105 R N 2.975 123.528 120.500 0.089 0.000 2.947 105 R HA 0.353 4.856 4.340 0.271 0.000 0.253 105 R C -1.296 175.102 176.300 0.164 0.000 1.208 105 R CA -1.006 55.204 56.100 0.183 0.000 1.012 105 R CB 2.556 32.934 30.300 0.132 0.000 1.267 105 R HN -0.424 7.888 8.270 0.069 0.000 0.473 106 R N -1.620 118.946 120.500 0.110 0.000 3.868 106 R HA -0.424 3.828 4.340 -0.147 0.000 0.476 106 R C -0.901 175.337 176.300 -0.104 0.000 0.241 106 R CA 1.330 57.392 56.100 -0.062 0.000 1.496 106 R CB -0.311 29.980 30.300 -0.014 0.000 1.052 106 R HN 0.273 8.670 8.270 0.210 0.000 0.541 107 A N -4.815 117.950 122.820 -0.092 0.000 3.080 107 A HA -0.205 4.086 4.320 -0.048 0.000 0.254 107 A C -1.248 176.282 177.584 -0.090 0.000 1.277 107 A CA 1.617 53.618 52.037 -0.059 0.000 1.065 107 A CB -1.256 17.742 19.000 -0.003 0.000 1.160 107 A HN 0.271 8.369 8.150 -0.086 0.000 0.886 108 T N -3.785 110.657 114.554 -0.186 0.000 3.150 108 T HA 0.057 4.357 4.350 -0.083 0.000 0.383 108 T C -1.355 173.256 174.700 -0.148 0.000 1.313 108 T CA -1.079 60.924 62.100 -0.161 0.000 1.235 108 T CB 0.275 69.006 68.868 -0.229 0.000 1.088 108 T HN -0.416 7.620 8.240 -0.251 0.054 0.556 109 R N 4.245 124.671 120.500 -0.124 0.000 2.629 109 R HA 0.445 4.642 4.340 -0.239 0.000 0.275 109 R C -2.083 174.122 176.300 -0.159 0.000 1.719 109 R CA -2.108 53.891 56.100 -0.169 0.000 1.472 109 R CB 0.813 31.032 30.300 -0.135 0.000 1.237 109 R HN 0.296 8.510 8.270 -0.094 0.000 0.589 110 P HA 0.271 4.644 4.420 -0.079 0.000 0.270 110 P C -0.920 176.274 177.300 -0.176 0.000 1.551 110 P CA -0.721 62.305 63.100 -0.123 0.000 1.049 110 P CB -0.534 31.147 31.700 -0.032 0.000 1.397 111 T N 3.132 117.605 114.554 -0.134 0.000 3.414 111 T HA 0.053 4.305 4.350 -0.164 0.000 0.304 111 T C 0.008 174.682 174.700 -0.043 0.000 1.241 111 T CA -0.404 61.630 62.100 -0.111 0.000 1.076 111 T CB -0.018 68.797 68.868 -0.088 0.000 1.134 111 T HN 0.273 8.451 8.240 -0.104 0.000 0.759 112 R N 7.993 128.485 120.500 -0.014 0.000 2.415 112 R HA 0.246 4.591 4.340 0.008 0.000 0.292 112 R C -2.101 174.221 176.300 0.037 0.000 1.295 112 R CA -0.299 55.811 56.100 0.017 0.000 1.137 112 R CB 0.450 30.769 30.300 0.031 0.000 1.135 112 R HN -0.256 7.968 8.270 -0.016 0.036 0.560 113 A N 2.905 125.741 122.820 0.026 0.000 2.550 113 A HA 0.229 4.571 4.320 0.036 0.000 0.282 113 A C -1.094 176.503 177.584 0.021 0.000 1.071 113 A CA 0.500 52.556 52.037 0.033 0.000 0.838 113 A CB 0.675 19.703 19.000 0.048 0.000 1.361 113 A HN 0.020 8.178 8.150 0.014 0.000 0.408 114 S N 1.760 117.470 115.700 0.017 0.000 2.561 114 S HA 0.129 4.607 4.470 0.013 0.000 0.292 114 S C -2.226 172.380 174.600 0.011 0.000 1.107 114 S CA 0.645 58.853 58.200 0.013 0.000 0.969 114 S CB 0.658 63.865 63.200 0.011 0.000 1.150 114 S HN 0.084 8.405 8.310 0.018 0.000 0.451 115 K N 4.947 125.352 120.400 0.009 0.000 2.579 115 K HA 0.249 4.573 4.320 0.007 0.000 0.283 115 K C -2.195 174.408 176.600 0.005 0.000 1.069 115 K CA 0.985 57.276 56.287 0.007 0.000 0.977 115 K CB 0.383 32.886 32.500 0.005 0.000 1.334 115 K HN 0.004 8.260 8.250 0.009 0.000 0.462 116 E N 2.482 122.685 120.200 0.005 0.000 2.392 116 E HA 0.422 4.774 4.350 0.003 0.000 0.279 116 E C -1.829 174.772 176.600 0.003 0.000 0.964 116 E CA -0.779 55.623 56.400 0.004 0.000 0.777 116 E CB 2.704 32.406 29.700 0.004 0.000 1.249 116 E HN 0.123 8.486 8.360 0.005 0.000 0.449 117 R N -0.086 120.415 120.500 0.002 0.000 2.902 117 R HA 0.390 4.730 4.340 0.001 0.000 0.264 117 R C -1.593 174.707 176.300 0.000 0.000 1.059 117 R CA -0.871 55.230 56.100 0.001 0.000 0.935 117 R CB 2.521 32.822 30.300 0.001 0.000 1.325 117 R HN 0.714 8.985 8.270 0.002 0.000 0.438 118 R N 0.421 120.921 120.500 -0.000 0.000 2.837 118 R HA 0.638 4.978 4.340 -0.000 0.000 0.271 118 R C -2.243 174.056 176.300 -0.001 0.000 0.993 118 R CA -1.098 55.002 56.100 -0.000 0.000 0.931 118 R CB 2.701 33.001 30.300 -0.000 0.000 1.206 118 R HN 0.280 8.550 8.270 -0.000 0.000 0.474 119 L N 0.884 122.107 121.223 -0.001 0.000 2.845 119 L HA 0.199 4.539 4.340 -0.001 0.000 0.253 119 L C -2.145 174.724 176.870 -0.001 0.000 0.959 119 L CA 0.409 55.248 54.840 -0.001 0.000 1.001 119 L CB 1.201 43.259 42.059 -0.001 0.000 1.374 119 L HN 0.099 8.329 8.230 -0.001 0.000 0.469 120 S N 5.615 121.314 115.700 -0.001 0.000 2.736 120 S HA 0.303 4.772 4.470 -0.001 0.000 0.285 120 S C -0.428 174.171 174.600 -0.001 0.000 1.163 120 S CA -0.065 58.135 58.200 -0.001 0.000 1.025 120 S CB 1.579 64.778 63.200 -0.001 0.000 1.030 120 S HN -0.013 8.296 8.310 -0.001 0.000 0.486 121 S N 4.298 119.998 115.700 -0.001 0.000 2.750 121 S HA 0.156 4.625 4.470 -0.001 0.000 0.276 121 S C -0.992 173.607 174.600 -0.001 0.000 1.165 121 S CA 0.391 58.590 58.200 -0.001 0.000 1.047 121 S CB 1.565 64.764 63.200 -0.002 0.000 1.056 121 S HN 0.155 8.465 8.310 -0.001 0.000 0.481 122 K N 4.158 124.557 120.400 -0.001 0.000 2.601 122 K HA 0.241 4.560 4.320 -0.001 0.000 0.249 122 K C -1.267 175.332 176.600 -0.001 0.000 0.966 122 K CA 0.118 56.404 56.287 -0.001 0.000 0.827 122 K CB 0.929 33.428 32.500 -0.001 0.000 1.178 122 K HN -0.059 8.190 8.250 -0.001 0.000 0.437 123 A N 4.086 126.905 122.820 -0.001 0.000 2.410 123 A HA 0.215 4.535 4.320 -0.001 0.000 0.289 123 A C -0.744 176.840 177.584 -0.001 0.000 1.200 123 A CA 0.370 52.406 52.037 -0.001 0.000 0.751 123 A CB 0.246 19.246 19.000 -0.001 0.000 1.161 123 A HN 0.290 8.439 8.150 -0.001 0.000 0.459 124 Q N 2.509 122.308 119.800 -0.001 0.000 2.263 124 Q HA 0.081 4.420 4.340 -0.001 0.000 0.262 124 Q C -1.491 174.508 176.000 -0.001 0.000 0.984 124 Q CA 0.137 55.939 55.803 -0.001 0.000 0.813 124 Q CB 2.103 30.841 28.738 -0.001 0.000 1.299 124 Q HN 0.221 8.490 8.270 -0.001 0.000 0.428 125 K N 4.778 125.178 120.400 -0.001 0.000 2.413 125 K HA 0.415 4.735 4.320 -0.001 0.000 0.257 125 K C -1.115 175.485 176.600 -0.001 0.000 0.946 125 K CA -0.393 55.893 56.287 -0.001 0.000 0.823 125 K CB 0.715 33.215 32.500 -0.001 0.000 1.109 125 K HN 0.196 8.446 8.250 -0.001 0.000 0.427 126 S N 3.435 119.134 115.700 -0.001 0.000 2.652 126 S HA 0.180 4.650 4.470 -0.001 0.000 0.252 126 S C -1.042 173.558 174.600 -0.001 0.000 1.219 126 S CA -0.065 58.134 58.200 -0.001 0.000 1.151 126 S CB 1.060 64.259 63.200 -0.001 0.000 1.080 126 S HN 0.186 8.495 8.310 -0.001 0.000 0.481 127 S N 5.508 121.208 115.700 -0.001 0.000 2.464 127 S HA 0.341 4.810 4.470 -0.001 0.000 0.313 127 S C 0.391 174.990 174.600 -0.001 0.000 1.078 127 S CA -0.176 58.023 58.200 -0.001 0.000 1.096 127 S CB -0.105 63.094 63.200 -0.001 0.000 1.032 127 S HN 0.361 8.671 8.310 -0.001 0.000 0.498 128 V N -2.004 117.909 119.914 -0.001 0.000 3.337 128 V HA 0.141 4.261 4.120 -0.001 0.000 0.307 128 V C -0.408 175.686 176.094 -0.001 0.000 1.505 128 V CA -0.307 61.992 62.300 -0.001 0.000 1.072 128 V CB 0.704 32.527 31.823 -0.001 0.000 0.929 128 V HN 0.165 8.355 8.190 -0.001 0.000 0.455 129 K N 2.916 123.315 120.400 -0.001 0.000 2.263 129 K HA 0.153 4.473 4.320 -0.000 0.000 0.282 129 K C -1.237 175.363 176.600 -0.001 0.000 1.089 129 K CA 0.206 56.492 56.287 -0.001 0.000 0.907 129 K CB -0.956 31.544 32.500 -0.000 0.000 1.148 129 K HN -0.261 7.989 8.250 -0.001 0.000 0.470 130 A N 6.168 128.987 122.820 -0.001 0.000 2.435 130 A HA 0.449 4.768 4.320 -0.001 0.000 0.304 130 A C -1.765 175.818 177.584 -0.001 0.000 1.064 130 A CA -0.409 51.628 52.037 -0.001 0.000 0.727 130 A CB 0.969 19.969 19.000 -0.001 0.000 1.284 130 A HN 0.275 8.425 8.150 -0.000 0.000 0.415 131 L N -1.450 119.773 121.223 -0.001 0.000 2.491 131 L HA 0.879 5.218 4.340 -0.000 0.000 0.254 131 L C -0.687 176.183 176.870 -0.001 0.000 1.048 131 L CA -0.569 54.270 54.840 -0.001 0.000 0.855 131 L CB 1.881 43.940 42.059 -0.000 0.000 1.466 131 L HN 0.618 8.848 8.230 -0.001 0.000 0.409 132 R N -0.852 119.648 120.500 -0.001 0.000 2.906 132 R HA 0.882 5.222 4.340 -0.001 0.000 0.258 132 R C -1.533 174.767 176.300 -0.001 0.000 1.156 132 R CA -0.958 55.141 56.100 -0.001 0.000 0.996 132 R CB 2.687 32.986 30.300 -0.001 0.000 1.259 132 R HN 1.006 9.276 8.270 -0.001 0.000 0.462 133 G N 0.803 109.602 108.800 -0.001 0.000 2.246 133 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.196 133 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.196 133 G C -1.706 173.194 174.900 -0.001 0.000 2.264 133 G CA -0.581 44.518 45.100 -0.001 0.000 1.089 133 G HN 0.072 8.362 8.290 -0.001 0.000 0.599 134 K N 5.212 125.612 120.400 -0.001 0.000 2.664 134 K HA 0.373 4.692 4.320 -0.001 0.000 0.234 134 K C -1.552 175.047 176.600 -0.001 0.000 0.980 134 K CA -0.023 56.263 56.287 -0.001 0.000 0.996 134 K CB 0.743 33.242 32.500 -0.001 0.000 1.190 134 K HN -0.105 8.144 8.250 -0.001 0.000 0.479 135 V N 2.637 122.550 119.914 -0.001 0.000 2.686 135 V HA 0.165 4.284 4.120 -0.002 0.000 0.306 135 V C -0.669 175.424 176.094 -0.002 0.000 1.065 135 V CA -0.578 61.721 62.300 -0.001 0.000 0.894 135 V CB 2.301 34.124 31.823 -0.001 0.000 1.004 135 V HN 0.225 8.414 8.190 -0.001 0.000 0.424 136 R N 6.021 126.519 120.500 -0.002 0.000 2.198 136 R HA 0.211 4.550 4.340 -0.003 0.000 0.339 136 R C -0.716 175.583 176.300 -0.002 0.000 1.020 136 R CA -0.205 55.894 56.100 -0.003 0.000 0.864 136 R CB 0.408 30.706 30.300 -0.003 0.000 1.105 136 R HN 0.303 8.572 8.270 -0.002 0.000 0.463 137 R N 5.454 125.953 120.500 -0.002 0.000 2.680 137 R HA 0.283 4.621 4.340 -0.002 0.000 0.278 137 R C -2.422 173.876 176.300 -0.002 0.000 1.582 137 R CA -2.211 53.888 56.100 -0.002 0.000 1.177 137 R CB 0.787 31.087 30.300 -0.001 0.000 1.232 137 R HN 0.337 8.605 8.270 -0.002 0.000 0.528 138 P HA 0.239 4.656 4.420 -0.004 0.000 0.297 138 P C -0.996 176.301 177.300 -0.004 0.000 1.331 138 P CA -0.508 62.589 63.100 -0.005 0.000 0.803 138 P CB 0.758 32.454 31.700 -0.007 0.000 0.929 139 L N 5.614 126.835 121.223 -0.003 0.000 2.297 139 L HA 0.198 4.537 4.340 -0.001 0.000 0.277 139 L C -0.767 176.100 176.870 -0.004 0.000 1.040 139 L CA -0.603 54.236 54.840 -0.002 0.000 0.867 139 L CB -0.067 41.992 42.059 0.001 0.000 1.244 139 L HN 0.186 8.415 8.230 -0.003 0.000 0.433 140 D N 3.817 124.213 120.400 -0.007 0.000 2.163 140 D HA 0.159 4.791 4.640 -0.014 0.000 0.248 140 D C -0.966 175.329 176.300 -0.009 0.000 1.035 140 D CA -0.434 53.559 54.000 -0.012 0.000 0.872 140 D CB 1.086 41.874 40.800 -0.019 0.000 1.183 140 D HN 0.226 8.593 8.370 -0.006 0.000 0.445 141 L N -1.100 120.115 121.223 -0.013 0.000 2.573 141 L HA 0.397 4.740 4.340 0.004 0.000 0.260 141 L C -0.824 176.031 176.870 -0.025 0.000 0.997 141 L CA -0.234 54.605 54.840 -0.002 0.000 0.890 141 L CB 0.613 42.682 42.059 0.017 0.000 1.179 141 L HN -0.017 8.201 8.230 -0.021 0.000 0.439 142 E N 3.557 123.730 120.200 -0.046 0.000 2.285 142 E HA 0.248 4.451 4.350 -0.244 0.000 0.254 142 E C -1.047 175.520 176.600 -0.056 0.000 1.011 142 E CA -0.828 55.485 56.400 -0.145 0.000 0.873 142 E CB 1.474 31.084 29.700 -0.151 0.000 1.229 142 E HN 0.292 8.638 8.360 -0.023 0.000 0.422 143 H N -1.851 117.247 119.070 0.046 0.000 2.679 143 H HA 0.420 5.036 4.556 0.101 0.000 0.360 143 H C -1.370 173.993 175.328 0.058 0.000 1.105 143 H CA -0.360 55.726 56.048 0.063 0.000 1.196 143 H CB 1.017 30.807 29.762 0.046 0.000 1.636 143 H HN 0.131 8.036 8.280 -0.624 0.000 0.531 144 H N 4.106 123.253 119.070 0.127 0.000 2.934 144 H HA 0.268 4.812 4.556 -0.020 0.000 0.340 144 H C -1.728 173.661 175.328 0.101 0.000 1.008 144 H CA 0.480 56.552 56.048 0.040 0.000 1.317 144 H CB 0.951 30.738 29.762 0.040 0.000 1.670 144 H HN 0.205 8.677 8.280 0.320 0.000 0.516 145 H N 2.853 121.707 119.070 -0.359 0.000 3.020 145 H HA 0.034 4.390 4.556 -0.333 0.000 0.303 145 H C -1.786 173.424 175.328 -0.198 0.000 1.332 145 H CA -0.491 55.397 56.048 -0.266 0.000 1.282 145 H CB 1.042 30.749 29.762 -0.091 0.000 1.928 145 H HN 0.158 8.056 8.280 -0.636 0.000 0.519 146 H N 1.995 121.011 119.070 -0.089 0.000 2.610 146 H HA 0.027 4.509 4.556 -0.124 0.000 0.336 146 H C -0.650 174.653 175.328 -0.043 0.000 1.087 146 H CA -0.253 55.724 56.048 -0.118 0.000 1.405 146 H CB 0.865 30.506 29.762 -0.201 0.000 1.460 146 H HN 0.012 8.352 8.280 0.099 0.000 0.538 147 H N 5.966 124.668 119.070 -0.614 0.000 2.742 147 H HA 0.069 4.561 4.556 -0.107 0.000 0.302 147 H C -0.752 174.322 175.328 -0.423 0.000 1.069 147 H CA 0.267 56.102 56.048 -0.354 0.000 1.446 147 H CB 0.020 29.643 29.762 -0.232 0.000 1.462 147 H HN 0.227 8.161 8.280 -0.578 0.000 0.499 148 H N 0.000 118.757 119.070 -0.521 0.000 2.539 148 H HA 0.000 4.427 4.556 -0.215 0.000 0.296 148 H CA 0.000 55.849 56.048 -0.332 0.000 1.023 148 H CB 0.000 29.678 29.762 -0.139 0.000 1.292 148 H HN 0.000 7.995 8.280 -0.475 0.000 0.496