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 3ip0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 4.224 4.350 -0.209 0.000 0.228 1 T C 0.000 174.439 174.700 -0.435 0.000 1.109 1 T CA 0.000 61.924 62.100 -0.293 0.000 1.349 1 T CB 0.000 68.655 68.868 -0.355 0.000 0.612 2 V N 3.155 122.819 119.914 -0.416 0.000 2.385 2 V HA 0.032 3.992 4.120 -0.513 -0.148 0.269 2 V C -1.125 174.581 176.094 -0.647 0.000 1.043 2 V CA -0.425 61.565 62.300 -0.517 0.000 0.906 2 V CB 0.475 32.020 31.823 -0.464 0.000 0.995 2 V HN 0.406 8.400 8.190 -0.326 0.000 0.467 3 A N 7.930 130.358 122.820 -0.654 0.000 2.301 3 A HA 0.543 4.788 4.320 -0.394 -0.161 0.312 3 A C -1.538 175.768 177.584 -0.465 0.000 1.182 3 A CA -2.142 49.613 52.037 -0.470 0.000 0.826 3 A CB 2.631 21.455 19.000 -0.293 0.000 1.134 3 A HN 0.700 8.494 8.150 -0.593 0.000 0.501 4 Y N 1.665 121.931 120.300 -0.056 0.000 2.328 4 Y HA 0.609 5.333 4.550 -0.026 -0.190 0.337 4 Y C -0.841 175.075 175.900 0.027 0.000 0.966 4 Y CA -1.315 56.772 58.100 -0.022 0.000 1.136 4 Y CB 1.590 40.027 38.460 -0.038 0.000 1.170 4 Y HN 0.177 8.513 8.280 0.093 0.000 0.470 5 I N 3.390 124.050 120.570 0.151 0.000 2.406 5 I HA 0.592 5.020 4.170 0.136 -0.177 0.290 5 I C -1.415 174.779 176.117 0.128 0.000 0.999 5 I CA -1.724 59.651 61.300 0.126 0.000 1.124 5 I CB 3.517 41.572 38.000 0.091 0.000 1.289 5 I HN 0.527 8.818 8.210 0.134 0.000 0.441 6 A N 7.016 129.903 122.820 0.112 0.000 2.327 6 A HA 0.596 5.124 4.320 0.125 -0.133 0.283 6 A C -1.327 176.322 177.584 0.109 0.000 1.127 6 A CA -1.724 50.378 52.037 0.107 0.000 0.810 6 A CB 1.847 20.884 19.000 0.063 0.000 1.066 6 A HN 0.655 8.868 8.150 0.105 0.000 0.492 7 I N 1.681 122.320 120.570 0.115 0.000 2.406 7 I HA 0.688 5.078 4.170 0.077 -0.174 0.290 7 I C -0.657 175.511 176.117 0.086 0.000 0.999 7 I CA -1.476 59.874 61.300 0.082 0.000 1.124 7 I CB 2.788 40.817 38.000 0.048 0.000 1.289 7 I HN 0.276 8.567 8.210 0.134 0.000 0.441 8 G N 4.808 113.659 108.800 0.086 0.000 2.620 8 G HA2 0.670 4.924 3.960 0.111 0.000 0.301 8 G HA3 0.670 4.739 3.960 0.181 0.000 0.301 8 G C -2.930 172.026 174.900 0.094 0.000 1.347 8 G CA -1.107 44.070 45.100 0.129 0.000 0.971 8 G HN 0.372 8.713 8.290 0.086 0.000 0.488 9 S N 0.453 116.181 115.700 0.048 0.000 2.543 9 S HA 0.582 5.143 4.470 -0.069 -0.132 0.273 9 S C -1.741 172.698 174.600 -0.268 0.000 1.152 9 S CA -1.421 56.716 58.200 -0.106 0.000 0.910 9 S CB 2.033 65.123 63.200 -0.183 0.000 1.105 9 S HN -0.223 8.132 8.310 0.075 0.000 0.465 10 N N 4.504 122.965 118.700 -0.399 0.000 2.232 10 N HA 0.290 4.842 4.740 -0.312 0.000 0.240 10 N C -1.855 173.509 175.510 -0.242 0.000 1.307 10 N CA -0.407 52.368 53.050 -0.459 0.000 0.859 10 N CB 1.377 39.258 38.487 -1.011 0.000 1.260 10 N HN 0.173 8.355 8.380 -0.331 0.000 0.501 11 L N -1.824 119.301 121.223 -0.163 0.000 2.393 11 L HA 0.340 4.634 4.340 -0.076 0.000 0.260 11 L C -0.557 176.272 176.870 -0.068 0.000 1.002 11 L CA -0.383 54.402 54.840 -0.092 0.000 0.818 11 L CB 3.109 45.123 42.059 -0.075 0.000 1.369 11 L HN -0.714 7.416 8.230 -0.165 0.000 0.412 12 A N 0.532 123.328 122.820 -0.040 0.000 2.800 12 A HA -0.281 4.028 4.320 -0.019 0.000 0.292 12 A C -0.935 176.629 177.584 -0.032 0.000 1.474 12 A CA 0.595 52.614 52.037 -0.030 0.000 0.744 12 A CB -1.671 17.310 19.000 -0.032 0.000 1.044 12 A HN 0.518 8.649 8.150 -0.032 0.000 0.489 13 S N -3.041 112.652 115.700 -0.013 0.000 3.454 13 S HA -0.169 4.334 4.470 0.055 0.000 0.508 13 S C -0.857 173.703 174.600 -0.067 0.000 0.738 13 S CA -0.080 58.124 58.200 0.006 0.000 1.383 13 S CB -0.656 62.551 63.200 0.011 0.000 0.945 13 S HN -0.176 8.134 8.310 -0.000 0.000 0.768 14 P HA -0.185 4.069 4.420 -0.275 0.000 0.216 14 P C 0.754 177.768 177.300 -0.477 0.000 1.150 14 P CA 2.037 64.935 63.100 -0.336 0.000 0.837 14 P CB 0.169 31.571 31.700 -0.496 0.000 0.786 15 L N -3.104 117.846 121.223 -0.455 0.000 2.046 15 L HA -0.325 3.575 4.340 -0.733 0.000 0.208 15 L C 1.275 177.982 176.870 -0.272 0.000 1.077 15 L CA 3.237 57.803 54.840 -0.458 0.000 0.747 15 L CB -0.484 41.475 42.059 -0.166 0.000 0.896 15 L HN -0.049 8.001 8.230 -0.289 0.007 0.432 16 E N -1.788 118.325 120.200 -0.145 0.000 2.110 16 E HA -0.441 3.865 4.350 -0.074 0.000 0.193 16 E C 2.458 178.986 176.600 -0.120 0.000 0.988 16 E CA 3.200 59.543 56.400 -0.095 0.000 0.804 16 E CB -0.454 29.217 29.700 -0.048 0.000 0.745 16 E HN -0.562 7.733 8.360 -0.108 0.000 0.458 17 Q N -1.254 118.455 119.800 -0.152 0.000 2.084 17 Q HA -0.251 4.031 4.340 -0.097 0.000 0.202 17 Q C 2.817 178.718 176.000 -0.165 0.000 0.978 17 Q CA 2.833 58.554 55.803 -0.137 0.000 0.844 17 Q CB -0.239 28.415 28.738 -0.139 0.000 0.898 17 Q HN -0.318 7.776 8.270 -0.166 0.077 0.426 18 V N 0.801 120.551 119.914 -0.275 0.000 2.358 18 V HA -0.532 3.451 4.120 -0.227 0.000 0.246 18 V C 1.845 177.811 176.094 -0.213 0.000 1.047 18 V CA 4.148 66.258 62.300 -0.316 0.000 1.035 18 V CB -0.404 31.056 31.823 -0.605 0.000 0.658 18 V HN 0.227 8.210 8.190 -0.344 0.000 0.452 19 N N -0.136 118.451 118.700 -0.188 0.000 2.120 19 N HA -0.308 4.433 4.740 0.002 0.000 0.188 19 N C 2.050 177.545 175.510 -0.025 0.000 1.024 19 N CA 3.138 56.158 53.050 -0.051 0.000 0.852 19 N CB -0.664 37.814 38.487 -0.015 0.000 1.003 19 N HN -0.301 7.940 8.380 -0.231 0.000 0.424 20 A N -0.354 122.440 122.820 -0.044 0.000 1.933 20 A HA -0.190 4.124 4.320 -0.009 0.000 0.218 20 A C 1.761 179.337 177.584 -0.013 0.000 1.175 20 A CA 3.007 55.031 52.037 -0.022 0.000 0.628 20 A CB -0.763 18.220 19.000 -0.028 0.000 0.814 20 A HN -0.081 8.030 8.150 -0.066 0.000 0.444 21 A N -0.881 121.922 122.820 -0.028 0.000 1.898 21 A HA -0.188 4.223 4.320 0.001 -0.091 0.216 21 A C 2.076 179.667 177.584 0.012 0.000 1.181 21 A CA 2.770 54.802 52.037 -0.009 0.000 0.620 21 A CB -0.571 18.415 19.000 -0.022 0.000 0.819 21 A HN -0.311 7.727 8.150 -0.052 0.081 0.442 22 L N -1.961 119.272 121.223 0.016 0.000 2.046 22 L HA -0.491 3.878 4.340 0.049 0.000 0.208 22 L C 2.008 178.901 176.870 0.040 0.000 1.077 22 L CA 3.053 57.920 54.840 0.044 0.000 0.747 22 L CB -0.476 41.630 42.059 0.078 0.000 0.896 22 L HN -0.152 8.080 8.230 0.002 0.000 0.432 23 K N -0.901 119.518 120.400 0.032 0.000 2.032 23 K HA -0.442 3.898 4.320 0.032 0.000 0.209 23 K C 1.930 178.548 176.600 0.030 0.000 1.048 23 K CA 3.149 59.453 56.287 0.029 0.000 0.927 23 K CB -0.049 32.464 32.500 0.023 0.000 0.712 23 K HN -0.628 7.637 8.250 0.027 0.000 0.441 24 A N -1.739 121.097 122.820 0.028 0.000 1.930 24 A HA -0.168 4.174 4.320 0.035 0.000 0.217 24 A C 3.015 180.625 177.584 0.044 0.000 1.175 24 A CA 2.541 54.599 52.037 0.035 0.000 0.627 24 A CB -0.481 18.538 19.000 0.032 0.000 0.815 24 A HN -0.461 7.703 8.150 0.023 0.000 0.443 25 L N -1.325 119.923 121.223 0.040 0.000 2.042 25 L HA -0.416 3.952 4.340 0.046 0.000 0.210 25 L C 2.621 179.509 176.870 0.031 0.000 1.076 25 L CA 2.726 57.589 54.840 0.039 0.000 0.749 25 L CB -0.269 41.812 42.059 0.037 0.000 0.893 25 L HN 0.208 8.460 8.230 0.037 0.000 0.432 26 G N -3.510 105.310 108.800 0.034 0.000 2.471 26 G HA2 -0.271 3.711 3.960 0.037 0.000 0.219 26 G HA3 -0.271 3.712 3.960 0.037 0.000 0.219 26 G C 0.051 174.971 174.900 0.033 0.000 1.125 26 G CA 1.499 46.620 45.100 0.035 0.000 0.775 26 G HN -0.398 7.913 8.290 0.035 0.000 0.548 27 D N -1.149 119.272 120.400 0.034 0.000 2.340 27 D HA 0.065 4.724 4.640 0.032 0.000 0.220 27 D C 0.250 176.574 176.300 0.039 0.000 1.039 27 D CA 0.009 54.031 54.000 0.036 0.000 0.866 27 D CB 0.106 40.930 40.800 0.040 0.000 0.913 27 D HN -0.607 7.628 8.370 0.037 0.156 0.523 28 I N 2.048 122.634 120.570 0.027 0.000 2.648 28 I HA -0.168 4.023 4.170 0.035 0.000 0.284 28 I C -2.123 173.953 176.117 -0.068 0.000 1.153 28 I CA -0.909 60.380 61.300 -0.018 0.000 1.426 28 I CB -0.219 37.746 38.000 -0.057 0.000 1.381 28 I HN -0.849 7.226 8.210 0.025 0.150 0.571 29 P HA -0.010 4.392 4.420 -0.030 0.000 0.269 29 P C -0.972 176.270 177.300 -0.096 0.000 1.215 29 P CA 0.082 63.136 63.100 -0.077 0.000 0.780 29 P CB 0.456 32.120 31.700 -0.059 0.000 0.898 30 E N -4.250 115.927 120.200 -0.039 0.000 2.791 30 E HA -0.450 3.899 4.350 -0.002 0.000 0.271 30 E C -1.790 174.787 176.600 -0.039 0.000 1.044 30 E CA 1.433 57.817 56.400 -0.027 0.000 0.814 30 E CB -1.166 28.513 29.700 -0.035 0.000 1.400 30 E HN 0.555 8.905 8.360 -0.017 0.000 0.423 31 S N -3.754 111.929 115.700 -0.029 0.000 2.570 31 S HA 0.965 5.540 4.470 -0.146 -0.193 0.270 31 S C -1.594 173.010 174.600 0.007 0.000 1.149 31 S CA -1.185 56.967 58.200 -0.080 0.000 0.837 31 S CB 4.161 67.301 63.200 -0.100 0.000 1.124 31 S HN -0.722 7.573 8.310 -0.004 0.012 0.465 32 H N -2.960 116.074 119.070 -0.058 0.000 3.046 32 H HA 0.425 4.958 4.556 -0.037 0.000 0.363 32 H C -2.151 173.143 175.328 -0.055 0.000 1.203 32 H CA -1.322 54.698 56.048 -0.047 0.000 1.169 32 H CB 1.818 31.556 29.762 -0.040 0.000 1.851 32 H HN 0.589 8.639 8.280 -0.383 0.000 0.546 33 I N 1.868 122.489 120.570 0.085 0.000 2.648 33 I HA -0.328 3.954 4.170 -0.024 -0.126 0.284 33 I C 0.105 176.275 176.117 0.090 0.000 1.153 33 I CA 1.978 63.300 61.300 0.037 0.000 1.426 33 I CB 0.493 38.519 38.000 0.043 0.000 1.381 33 I HN 0.506 8.779 8.210 0.106 0.000 0.571 34 L N 7.381 128.613 121.223 0.015 0.000 2.362 34 L HA 0.162 4.556 4.340 0.090 0.000 0.204 34 L C 0.409 177.294 176.870 0.025 0.000 1.060 34 L CA 1.052 55.911 54.840 0.032 0.000 0.827 34 L CB 0.993 43.031 42.059 -0.036 0.000 1.027 34 L HN 0.829 9.035 8.230 -0.041 0.000 0.474 35 T N -1.836 112.729 114.554 0.019 0.000 2.982 35 T HA 0.216 4.584 4.350 0.031 0.000 0.321 35 T C -2.337 172.396 174.700 0.055 0.000 1.229 35 T CA -0.533 61.589 62.100 0.037 0.000 1.044 35 T CB 2.969 71.868 68.868 0.052 0.000 1.184 35 T HN -0.653 7.591 8.240 0.007 0.000 0.477 36 V N 3.525 123.472 119.914 0.055 0.000 2.735 36 V HA 0.472 4.793 4.120 0.105 -0.138 0.310 36 V C -0.329 175.807 176.094 0.070 0.000 1.061 36 V CA -2.063 60.284 62.300 0.078 0.000 0.913 36 V CB 2.724 34.591 31.823 0.073 0.000 1.005 36 V HN 0.161 8.374 8.190 0.038 0.000 0.428 37 S N 6.244 122.020 115.700 0.128 0.000 2.661 37 S HA 0.055 4.597 4.470 0.119 0.000 0.265 37 S C -0.560 174.050 174.600 0.017 0.000 1.225 37 S CA -0.892 57.395 58.200 0.145 0.000 0.986 37 S CB 1.097 64.473 63.200 0.293 0.000 1.008 37 S HN 0.238 8.649 8.310 0.169 0.000 0.565 38 S N 0.820 116.508 115.700 -0.019 0.000 2.606 38 S HA -0.066 4.117 4.470 -0.479 0.000 0.257 38 S C -1.703 172.772 174.600 -0.209 0.000 1.327 38 S CA 1.052 59.061 58.200 -0.318 0.000 0.984 38 S CB 0.820 63.763 63.200 -0.429 0.000 0.941 38 S HN -0.115 8.707 8.310 0.085 -0.461 0.576 39 F N -1.111 118.642 119.950 -0.328 0.000 2.420 39 F HA 0.499 5.117 4.527 -0.066 -0.131 0.342 39 F C -0.036 175.591 175.800 -0.288 0.000 1.113 39 F CA -2.999 54.888 58.000 -0.190 0.000 1.059 39 F CB 1.497 40.440 39.000 -0.094 0.000 1.128 39 F HN -0.153 7.910 8.300 -0.396 0.000 0.475 40 Y N 1.625 122.159 120.300 0.390 0.000 2.485 40 Y HA 0.405 5.335 4.550 0.324 -0.186 0.345 40 Y C -1.242 174.910 175.900 0.421 0.000 0.998 40 Y CA -1.372 56.932 58.100 0.340 0.000 1.059 40 Y CB 4.463 43.075 38.460 0.254 0.000 1.234 40 Y HN 0.498 9.058 8.280 0.467 0.000 0.461 41 R N 3.434 124.258 120.500 0.539 0.000 2.265 41 R HA 0.810 5.780 4.340 0.696 -0.212 0.328 41 R C -0.953 175.530 176.300 0.305 0.000 0.969 41 R CA -1.465 54.928 56.100 0.488 0.000 0.832 41 R CB 1.983 32.402 30.300 0.198 0.000 1.139 41 R HN 0.300 8.838 8.270 0.447 0.000 0.457 42 T N 4.489 119.212 114.554 0.282 0.000 2.876 42 T HA 0.660 5.104 4.350 0.157 0.000 0.289 42 T C -2.318 172.461 174.700 0.131 0.000 1.014 42 T CA -3.788 58.413 62.100 0.170 0.000 0.986 42 T CB 1.285 70.223 68.868 0.116 0.000 1.021 42 T HN 0.591 9.030 8.240 0.333 0.000 0.458 43 P HA 0.352 5.023 4.420 0.096 -0.192 0.271 43 P C -1.777 175.541 177.300 0.030 0.000 1.218 43 P CA -1.824 61.317 63.100 0.069 0.000 0.780 43 P CB -0.791 30.933 31.700 0.041 0.000 0.901 44 P HA -0.029 4.382 4.420 -0.015 0.000 0.265 44 P C 0.210 177.457 177.300 -0.089 0.000 1.193 44 P CA 0.072 63.201 63.100 0.049 0.000 0.765 44 P CB 0.465 32.277 31.700 0.187 0.000 0.823 45 L N 3.191 124.279 121.223 -0.225 0.000 2.046 45 L HA -0.207 4.034 4.340 -0.165 0.000 0.208 45 L C 0.603 177.301 176.870 -0.286 0.000 1.077 45 L CA 2.440 57.140 54.840 -0.233 0.000 0.747 45 L CB 0.207 42.105 42.059 -0.267 0.000 0.896 45 L HN 0.152 8.162 8.230 -0.366 0.000 0.432 46 G N -2.672 106.007 108.800 -0.201 0.000 3.374 46 G HA2 0.138 3.916 3.960 -0.303 0.000 0.200 46 G HA3 0.138 4.113 3.960 0.025 0.000 0.200 46 G C -2.419 172.515 174.900 0.057 0.000 1.801 46 G CA -0.127 44.898 45.100 -0.125 0.000 0.842 46 G HN -0.135 8.099 8.290 -0.095 0.000 0.688 47 P HA 0.009 4.498 4.420 0.116 0.000 0.266 47 P C -1.272 176.087 177.300 0.098 0.000 1.195 47 P CA 0.044 63.224 63.100 0.135 0.000 0.768 47 P CB 1.014 32.810 31.700 0.159 0.000 0.838 48 Q N -1.851 117.991 119.800 0.069 0.000 2.319 48 Q HA 0.002 4.378 4.340 0.060 0.000 0.202 48 Q C 0.376 176.407 176.000 0.051 0.000 0.896 48 Q CA 0.436 56.272 55.803 0.055 0.000 0.942 48 Q CB 0.352 29.112 28.738 0.037 0.000 1.083 48 Q HN 0.321 8.629 8.270 0.065 0.000 0.510 49 D N 0.020 120.453 120.400 0.055 0.000 3.134 49 D HA 0.042 4.703 4.640 0.035 0.000 0.248 49 D C -1.314 175.011 176.300 0.042 0.000 1.273 49 D CA -0.427 53.598 54.000 0.043 0.000 0.904 49 D CB -2.375 38.449 40.800 0.040 0.000 1.089 49 D HN 0.193 8.551 8.370 0.064 0.050 0.478 50 Q N -2.121 117.705 119.800 0.043 0.000 2.575 50 Q HA 0.280 4.625 4.340 0.009 0.000 0.290 50 Q C -3.098 172.907 176.000 0.008 0.000 0.963 50 Q CA -2.538 53.279 55.803 0.023 0.000 0.783 50 Q CB 0.121 28.885 28.738 0.043 0.000 1.467 50 Q HN -0.769 7.461 8.270 0.048 0.070 0.402 51 P HA 0.102 4.520 4.420 -0.005 0.000 0.274 51 P C -1.323 175.961 177.300 -0.028 0.000 1.256 51 P CA -0.631 62.450 63.100 -0.033 0.000 0.795 51 P CB 0.610 32.280 31.700 -0.049 0.000 1.038 52 D N -1.496 118.930 120.400 0.044 0.000 2.400 52 D HA -0.111 4.726 4.640 0.189 -0.083 0.238 52 D C -0.285 176.103 176.300 0.147 0.000 1.157 52 D CA 0.454 54.538 54.000 0.140 0.000 0.889 52 D CB 0.280 41.162 40.800 0.136 0.000 1.199 52 D HN -0.137 8.258 8.370 0.041 0.000 0.436 53 Y N -1.547 118.815 120.300 0.103 0.000 2.320 53 Y HA 0.079 4.819 4.550 0.040 -0.166 0.324 53 Y C 0.335 176.341 175.900 0.177 0.000 1.190 53 Y CA -0.041 58.096 58.100 0.061 0.000 1.215 53 Y CB 1.850 40.248 38.460 -0.104 0.000 1.221 53 Y HN 0.089 8.649 8.280 0.466 0.000 0.486 54 L N 2.736 123.984 121.223 0.042 0.000 2.265 54 L HA 0.656 5.297 4.340 0.101 -0.240 0.288 54 L C -1.535 175.336 176.870 0.003 0.000 1.058 54 L CA -1.300 53.437 54.840 -0.171 0.000 0.809 54 L CB 1.351 42.817 42.059 -0.988 0.000 1.179 54 L HN 0.332 8.492 8.230 -0.116 0.000 0.429 55 N N 5.964 124.766 118.700 0.171 0.000 2.314 55 N HA 1.017 6.079 4.740 0.151 -0.231 0.304 55 N C -1.600 174.108 175.510 0.330 0.000 1.073 55 N CA -0.671 52.511 53.050 0.220 0.000 0.822 55 N CB 4.112 42.762 38.487 0.272 0.000 1.280 55 N HN 0.110 8.654 8.380 0.274 0.000 0.489 56 A N 0.990 123.976 122.820 0.276 0.000 2.588 56 A HA 0.711 5.314 4.320 0.473 0.000 0.290 56 A C -2.770 174.970 177.584 0.259 0.000 1.136 56 A CA -1.262 50.984 52.037 0.349 0.000 0.681 56 A CB 4.207 23.421 19.000 0.356 0.000 1.282 56 A HN 0.414 8.690 8.150 0.210 0.000 0.421 57 A N -2.094 120.880 122.820 0.256 0.000 2.539 57 A HA 1.123 5.728 4.320 0.179 -0.178 0.296 57 A C -2.691 175.005 177.584 0.187 0.000 1.073 57 A CA -1.630 50.529 52.037 0.203 0.000 0.700 57 A CB 3.997 23.115 19.000 0.196 0.000 1.296 57 A HN 0.308 8.631 8.150 0.287 0.000 0.405 58 V N -0.061 119.948 119.914 0.159 0.000 2.841 58 V HA 0.845 5.204 4.120 0.117 -0.168 0.310 58 V C -2.831 173.310 176.094 0.078 0.000 1.090 58 V CA -3.227 59.140 62.300 0.113 0.000 0.930 58 V CB 4.507 36.378 31.823 0.080 0.000 1.014 58 V HN 0.242 8.526 8.190 0.157 0.000 0.425 59 A N 6.719 129.543 122.820 0.007 0.000 2.274 59 A HA 0.720 4.949 4.320 -0.425 -0.165 0.309 59 A C -2.515 174.934 177.584 -0.225 0.000 1.226 59 A CA -2.058 49.839 52.037 -0.232 0.000 0.853 59 A CB 1.868 20.746 19.000 -0.203 0.000 1.146 59 A HN 0.558 8.729 8.150 0.035 0.000 0.518 60 L N 5.140 126.172 121.223 -0.318 0.000 2.372 60 L HA 0.595 4.946 4.340 -0.222 -0.144 0.273 60 L C -1.987 174.655 176.870 -0.380 0.000 0.989 60 L CA -0.622 54.058 54.840 -0.267 0.000 0.841 60 L CB 4.468 46.422 42.059 -0.175 0.000 1.225 60 L HN 0.669 8.645 8.230 -0.422 0.000 0.414 61 E N 8.889 128.808 120.200 -0.468 0.000 2.344 61 E HA 0.256 4.499 4.350 -0.443 -0.159 0.270 61 E C -1.290 175.045 176.600 -0.442 0.000 1.021 61 E CA -0.467 55.615 56.400 -0.530 0.000 0.887 61 E CB 1.276 30.514 29.700 -0.770 0.000 0.997 61 E HN 0.155 8.215 8.360 -0.501 0.000 0.429 62 T N 6.673 121.035 114.554 -0.319 0.000 2.923 62 T HA 0.549 4.971 4.350 -0.171 -0.175 0.311 62 T C -1.556 173.083 174.700 -0.101 0.000 1.183 62 T CA -1.929 60.059 62.100 -0.187 0.000 1.020 62 T CB 1.220 70.012 68.868 -0.127 0.000 1.165 62 T HN 0.317 8.358 8.240 -0.332 0.000 0.482 63 S N 4.410 120.089 115.700 -0.036 0.000 2.540 63 S HA 0.254 4.741 4.470 0.029 0.000 0.218 63 S C 0.405 175.038 174.600 0.055 0.000 0.977 63 S CA -0.014 58.195 58.200 0.016 0.000 0.918 63 S CB 0.744 63.946 63.200 0.005 0.000 0.806 63 S HN 0.098 8.381 8.310 -0.044 0.000 0.496 64 L N 2.551 123.811 121.223 0.061 0.000 2.467 64 L HA -0.105 4.257 4.340 0.037 0.000 0.270 64 L C -0.110 176.843 176.870 0.139 0.000 1.205 64 L CA 0.028 54.909 54.840 0.069 0.000 0.828 64 L CB 0.501 42.576 42.059 0.027 0.000 1.101 64 L HN -0.802 7.451 8.230 0.038 0.000 0.479 65 A N 1.063 123.912 122.820 0.048 0.000 2.425 65 A HA 0.066 4.351 4.320 -0.057 0.000 0.242 65 A C -0.626 176.860 177.584 -0.163 0.000 1.077 65 A CA -1.203 50.805 52.037 -0.049 0.000 0.781 65 A CB -0.730 18.240 19.000 -0.052 0.000 1.020 65 A HN 0.020 8.189 8.150 0.033 0.000 0.494 66 P HA -0.315 3.694 4.420 -0.685 0.000 0.215 66 P C 1.549 178.731 177.300 -0.197 0.000 1.157 66 P CA 2.946 65.672 63.100 -0.623 0.000 0.874 66 P CB 0.170 31.332 31.700 -0.896 0.000 0.790 67 E N -4.062 116.050 120.200 -0.146 0.000 2.153 67 E HA -0.394 3.929 4.350 -0.045 0.000 0.194 67 E C 1.852 178.457 176.600 0.008 0.000 0.988 67 E CA 3.219 59.586 56.400 -0.055 0.000 0.811 67 E CB -0.608 29.062 29.700 -0.049 0.000 0.746 67 E HN 0.443 8.699 8.360 -0.173 0.000 0.466 68 E N -0.979 119.239 120.200 0.030 0.000 2.107 68 E HA -0.250 4.180 4.350 0.133 0.000 0.191 68 E C 2.577 179.312 176.600 0.226 0.000 0.982 68 E CA 2.182 58.656 56.400 0.124 0.000 0.809 68 E CB -0.516 29.245 29.700 0.101 0.000 0.756 68 E HN -0.719 7.627 8.360 -0.003 0.012 0.459 69 L N 1.149 122.452 121.223 0.134 0.000 2.012 69 L HA -0.292 4.132 4.340 0.139 0.000 0.210 69 L C 1.751 178.723 176.870 0.171 0.000 1.073 69 L CA 2.993 57.926 54.840 0.157 0.000 0.748 69 L CB -0.327 41.847 42.059 0.191 0.000 0.891 69 L HN -0.051 8.230 8.230 0.085 0.000 0.431 70 L N -1.260 120.031 121.223 0.113 0.000 2.042 70 L HA -0.283 4.116 4.340 0.098 0.000 0.210 70 L C 1.735 178.651 176.870 0.077 0.000 1.076 70 L CA 2.939 57.832 54.840 0.088 0.000 0.749 70 L CB -0.602 41.486 42.059 0.048 0.000 0.893 70 L HN -0.048 8.231 8.230 0.081 0.000 0.432 71 N N -1.294 117.449 118.700 0.072 0.000 2.104 71 N HA -0.336 4.395 4.740 -0.015 0.000 0.190 71 N C 2.501 177.979 175.510 -0.054 0.000 1.024 71 N CA 3.127 56.176 53.050 -0.002 0.000 0.853 71 N CB -0.616 37.849 38.487 -0.036 0.000 1.008 71 N HN -0.143 8.290 8.380 0.088 0.000 0.424 72 H N -1.077 118.009 119.070 0.025 0.000 2.395 72 H HA -0.207 4.362 4.556 0.022 0.000 0.299 72 H C 2.002 177.348 175.328 0.031 0.000 1.070 72 H CA 4.099 60.163 56.048 0.027 0.000 1.356 72 H CB 0.078 29.858 29.762 0.031 0.000 1.401 72 H HN -0.446 7.913 8.280 0.284 0.092 0.524 73 T N -1.016 113.623 114.554 0.142 0.000 2.857 73 T HA -0.377 4.031 4.350 0.097 0.000 0.266 73 T C 2.123 176.861 174.700 0.063 0.000 1.048 73 T CA 4.029 66.188 62.100 0.099 0.000 1.139 73 T CB -0.055 68.875 68.868 0.103 0.000 0.874 73 T HN 0.005 8.340 8.240 0.157 0.000 0.455 74 Q N 1.571 121.399 119.800 0.047 0.000 2.119 74 Q HA -0.293 4.067 4.340 0.034 0.000 0.201 74 Q C 2.273 178.277 176.000 0.007 0.000 0.972 74 Q CA 3.056 58.875 55.803 0.026 0.000 0.847 74 Q CB -0.158 28.589 28.738 0.015 0.000 0.903 74 Q HN -0.067 8.234 8.270 0.051 0.000 0.433 75 R N 0.449 120.942 120.500 -0.012 0.000 2.081 75 R HA -0.290 4.033 4.340 -0.029 0.000 0.235 75 R C 2.331 178.630 176.300 -0.002 0.000 1.131 75 R CA 3.369 59.453 56.100 -0.027 0.000 0.960 75 R CB -0.304 29.953 30.300 -0.073 0.000 0.856 75 R HN -0.549 7.626 8.270 -0.019 0.084 0.436 76 I N -0.788 119.793 120.570 0.018 0.000 2.179 76 I HA -0.595 3.586 4.170 0.019 0.000 0.242 76 I C 1.845 177.971 176.117 0.015 0.000 1.088 76 I CA 4.008 65.322 61.300 0.023 0.000 1.357 76 I CB -0.313 37.710 38.000 0.039 0.000 1.051 76 I HN -0.255 7.972 8.210 0.029 0.000 0.409 77 E N -0.757 119.455 120.200 0.021 0.000 2.070 77 E HA -0.497 3.863 4.350 0.016 0.000 0.197 77 E C 2.451 179.056 176.600 0.008 0.000 1.004 77 E CA 3.251 59.662 56.400 0.018 0.000 0.805 77 E CB -0.133 29.584 29.700 0.028 0.000 0.744 77 E HN -0.569 7.807 8.360 0.027 0.000 0.451 78 L N -0.648 120.578 121.223 0.005 0.000 2.046 78 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 78 L C 2.084 178.952 176.870 -0.003 0.000 1.077 78 L CA 2.975 57.814 54.840 -0.001 0.000 0.747 78 L CB 0.117 42.172 42.059 -0.006 0.000 0.896 78 L HN -0.349 7.884 8.230 0.005 0.000 0.432 79 Q N -1.875 117.923 119.800 -0.003 0.000 2.437 79 Q HA -0.231 4.107 4.340 -0.005 0.000 0.210 79 Q C 1.198 177.196 176.000 -0.004 0.000 0.972 79 Q CA 2.262 58.063 55.803 -0.003 0.000 0.903 79 Q CB -0.383 28.354 28.738 -0.001 0.000 0.967 79 Q HN 0.043 8.312 8.270 -0.002 0.000 0.486 80 Q N -1.430 118.367 119.800 -0.005 0.000 2.201 80 Q HA 0.173 4.506 4.340 -0.012 0.000 0.217 80 Q C -0.250 175.743 176.000 -0.012 0.000 0.860 80 Q CA -1.042 54.754 55.803 -0.011 0.000 0.984 80 Q CB 0.009 28.738 28.738 -0.015 0.000 1.095 80 Q HN -0.716 7.397 8.270 -0.003 0.155 0.477 81 G N -0.531 108.265 108.800 -0.008 0.000 2.147 81 G HA2 -0.507 3.449 3.960 -0.006 0.000 0.244 81 G HA3 -0.507 3.447 3.960 -0.010 0.000 0.244 81 G C -0.747 174.150 174.900 -0.005 0.000 1.005 81 G CA 0.220 45.315 45.100 -0.008 0.000 0.713 81 G HN -0.240 7.885 8.290 -0.006 0.162 0.515 82 R N 0.996 121.495 120.500 -0.001 0.000 2.484 82 R HA -0.130 4.213 4.340 0.005 0.000 0.293 82 R C -0.693 175.611 176.300 0.006 0.000 1.023 82 R CA 0.811 56.914 56.100 0.006 0.000 1.037 82 R CB 0.759 31.068 30.300 0.015 0.000 0.951 82 R HN -0.393 7.876 8.270 -0.000 0.000 0.418 83 V N 0.546 120.464 119.914 0.007 0.000 2.577 83 V HA 0.327 4.450 4.120 0.004 0.000 0.303 83 V C -1.323 174.777 176.094 0.011 0.000 1.042 83 V CA -2.723 59.580 62.300 0.006 0.000 0.872 83 V CB 2.932 34.757 31.823 0.003 0.000 0.998 83 V HN -0.084 8.111 8.190 0.008 0.000 0.423 84 R N 6.491 126.996 120.500 0.009 0.000 2.248 84 R HA 0.066 4.416 4.340 0.018 0.000 0.337 84 R C 0.096 176.399 176.300 0.005 0.000 1.085 84 R CA -0.378 55.728 56.100 0.010 0.000 0.934 84 R CB -0.184 30.117 30.300 0.002 0.000 1.034 84 R HN 0.168 8.441 8.270 0.006 0.000 0.465 85 K N 4.244 124.651 120.400 0.011 0.000 2.132 85 K HA -0.014 4.309 4.320 0.004 0.000 0.240 85 K C 0.430 177.029 176.600 -0.002 0.000 1.036 85 K CA -0.020 56.271 56.287 0.008 0.000 0.888 85 K CB 0.362 32.873 32.500 0.018 0.000 1.071 85 K HN -0.067 8.194 8.250 0.018 0.000 0.502 86 A N 0.251 123.069 122.820 -0.004 0.000 1.898 86 A HA -0.148 4.159 4.320 -0.021 0.000 0.216 86 A C 0.505 178.074 177.584 -0.024 0.000 1.181 86 A CA 1.592 53.620 52.037 -0.014 0.000 0.620 86 A CB -0.212 18.783 19.000 -0.009 0.000 0.819 86 A HN 0.101 8.251 8.150 0.001 0.000 0.442 87 E N -0.135 120.061 120.200 -0.006 0.000 2.316 87 E HA -0.022 4.314 4.350 -0.024 0.000 0.275 87 E C -0.625 175.958 176.600 -0.028 0.000 1.029 87 E CA -0.901 55.496 56.400 -0.006 0.000 0.871 87 E CB 0.610 30.332 29.700 0.037 0.000 1.022 87 E HN -0.364 8.000 8.360 0.007 0.000 0.418 88 R N 5.507 125.936 120.500 -0.118 0.000 2.734 88 R HA -0.241 3.932 4.340 -0.279 0.000 0.266 88 R C -0.010 176.250 176.300 -0.067 0.000 1.044 88 R CA 1.614 57.531 56.100 -0.304 0.000 1.128 88 R CB 0.430 30.296 30.300 -0.724 0.000 1.010 88 R HN 0.357 8.551 8.270 -0.126 0.000 0.461 89 W N -4.210 117.142 121.300 0.088 0.000 4.233 89 W HA -0.308 4.413 4.660 0.103 0.000 0.328 89 W C -0.893 175.696 176.519 0.116 0.000 1.212 89 W CA 0.305 57.708 57.345 0.096 0.000 0.752 89 W CB -3.020 26.488 29.460 0.079 0.000 2.277 89 W HN 0.324 8.391 8.180 -0.188 0.000 1.465 90 G N -1.354 107.589 108.800 0.239 0.000 2.588 90 G HA2 0.165 4.282 3.960 0.199 0.000 0.281 90 G HA3 0.165 4.286 3.960 0.131 -0.083 0.281 90 G C -2.535 172.478 174.900 0.188 0.000 1.236 90 G CA -1.278 43.934 45.100 0.186 0.000 0.969 90 G HN -0.635 7.721 8.290 0.167 0.034 0.504 91 P HA 0.172 4.795 4.420 0.026 -0.188 0.274 91 P C -1.360 175.957 177.300 0.029 0.000 1.231 91 P CA -0.274 62.846 63.100 0.033 0.000 0.790 91 P CB 1.243 32.922 31.700 -0.035 0.000 0.951 92 R N -1.199 119.294 120.500 -0.012 0.000 2.584 92 R HA 0.492 4.840 4.340 0.014 0.000 0.276 92 R C 1.182 177.459 176.300 -0.040 0.000 1.046 92 R CA -2.042 54.065 56.100 0.012 0.000 0.906 92 R CB 3.771 34.120 30.300 0.082 0.000 1.215 92 R HN 0.304 8.816 8.270 -0.089 -0.295 0.449 93 T N -0.072 114.464 114.554 -0.031 0.000 2.788 93 T HA -0.306 4.155 4.350 -0.069 -0.152 0.268 93 T C -0.220 174.453 174.700 -0.044 0.000 1.044 93 T CA 2.926 64.998 62.100 -0.047 0.000 1.139 93 T CB 0.545 69.393 68.868 -0.034 0.000 0.867 93 T HN 0.425 8.654 8.240 -0.018 0.000 0.454 94 L N -2.178 119.039 121.223 -0.009 0.000 2.549 94 L HA 0.496 4.995 4.340 -0.007 -0.163 0.259 94 L C -2.924 173.973 176.870 0.045 0.000 0.934 94 L CA -0.240 54.602 54.840 0.004 0.000 0.865 94 L CB 4.168 46.222 42.059 -0.007 0.000 1.352 94 L HN -0.843 7.390 8.230 0.005 0.000 0.410 95 D N 5.060 125.502 120.400 0.071 0.000 2.620 95 D HA 0.458 5.340 4.640 0.096 -0.184 0.252 95 D C -1.743 174.615 176.300 0.097 0.000 1.207 95 D CA -0.917 53.145 54.000 0.103 0.000 0.884 95 D CB 3.070 43.960 40.800 0.151 0.000 1.262 95 D HN 0.317 8.727 8.370 0.066 0.000 0.552 96 L N 6.094 127.375 121.223 0.096 0.000 2.295 96 L HA 0.655 5.251 4.340 0.096 -0.199 0.281 96 L C -0.995 175.951 176.870 0.126 0.000 1.018 96 L CA -1.177 53.722 54.840 0.099 0.000 0.841 96 L CB 1.179 43.288 42.059 0.084 0.000 1.218 96 L HN 0.322 8.968 8.230 0.093 -0.360 0.424 97 D N 4.834 125.317 120.400 0.139 0.000 2.278 97 D HA 0.285 5.052 4.640 0.211 0.000 0.245 97 D C -1.163 175.245 176.300 0.179 0.000 1.052 97 D CA -1.249 52.863 54.000 0.187 0.000 0.834 97 D CB 3.068 43.980 40.800 0.188 0.000 1.194 97 D HN 0.165 8.609 8.370 0.123 0.000 0.481 98 I N 3.481 124.181 120.570 0.217 0.000 2.347 98 I HA -0.150 4.135 4.170 0.193 0.000 0.294 98 I C -0.540 175.728 176.117 0.252 0.000 1.090 98 I CA 0.554 61.984 61.300 0.217 0.000 1.314 98 I CB -0.853 37.280 38.000 0.221 0.000 1.423 98 I HN 0.521 8.868 8.210 0.228 0.000 0.503 99 M N 5.391 125.117 119.600 0.210 0.000 2.098 99 M HA -0.224 4.399 4.480 0.239 0.000 0.262 99 M C -0.295 176.145 176.300 0.234 0.000 1.072 99 M CA 3.819 59.243 55.300 0.206 0.000 1.133 99 M CB 1.137 33.812 32.600 0.124 0.000 1.344 99 M HN -0.051 8.352 8.290 0.188 0.000 0.414 100 L N -6.144 115.220 121.223 0.234 0.000 2.434 100 L HA 0.263 4.738 4.340 0.224 0.000 0.260 100 L C -2.193 174.831 176.870 0.258 0.000 0.983 100 L CA -0.998 53.979 54.840 0.229 0.000 0.820 100 L CB 4.417 46.572 42.059 0.160 0.000 1.361 100 L HN -0.746 7.634 8.230 0.250 0.000 0.410 101 F N 2.667 122.674 119.950 0.096 0.000 2.443 101 F HA 0.277 4.822 4.527 0.030 0.000 0.369 101 F C 0.040 175.865 175.800 0.042 0.000 1.090 101 F CA -1.424 56.607 58.000 0.051 0.000 1.129 101 F CB 1.288 40.313 39.000 0.041 0.000 1.367 101 F HN 0.450 8.947 8.300 0.327 0.000 0.465 102 G N 8.310 117.021 108.800 -0.147 0.000 2.614 102 G HA2 -0.507 3.465 3.960 -0.060 0.000 0.303 102 G HA3 -0.507 3.426 3.960 -0.045 0.000 0.303 102 G C -1.461 173.482 174.900 0.072 0.000 1.270 102 G CA 1.071 46.148 45.100 -0.039 0.000 0.988 102 G HN 0.356 8.369 8.290 -0.290 0.103 0.551 103 N N 4.520 123.265 118.700 0.075 0.000 2.268 103 N HA 0.076 4.856 4.740 0.066 0.000 0.204 103 N C -0.169 175.406 175.510 0.109 0.000 1.124 103 N CA -0.192 52.904 53.050 0.077 0.000 0.838 103 N CB -0.214 38.306 38.487 0.055 0.000 0.994 103 N HN 0.220 8.639 8.380 0.066 0.000 0.489 104 E N -0.019 120.275 120.200 0.156 0.000 2.398 104 E HA -0.113 4.309 4.350 0.120 0.000 0.263 104 E C -0.801 175.877 176.600 0.131 0.000 1.046 104 E CA 0.460 56.951 56.400 0.151 0.000 0.908 104 E CB 0.973 30.795 29.700 0.202 0.000 0.963 104 E HN -0.618 7.787 8.360 0.192 0.071 0.431 105 V N 1.927 121.898 119.914 0.095 0.000 2.384 105 V HA 0.134 4.488 4.120 0.098 -0.175 0.287 105 V C -0.727 175.400 176.094 0.055 0.000 1.020 105 V CA -0.843 61.506 62.300 0.082 0.000 0.850 105 V CB 1.367 33.231 31.823 0.069 0.000 0.987 105 V HN 0.109 8.348 8.190 0.082 0.000 0.436 106 I N 8.654 129.254 120.570 0.049 0.000 2.466 106 I HA 0.171 4.345 4.170 0.005 0.000 0.289 106 I C -2.020 174.107 176.117 0.017 0.000 1.026 106 I CA -0.999 60.311 61.300 0.016 0.000 1.078 106 I CB 3.203 41.196 38.000 -0.011 0.000 1.249 106 I HN 0.603 8.853 8.210 0.066 0.000 0.429 107 N N 8.032 126.734 118.700 0.004 0.000 2.617 107 N HA 0.340 5.080 4.740 0.001 0.000 0.263 107 N C -1.664 173.838 175.510 -0.013 0.000 1.074 107 N CA -0.326 52.724 53.050 -0.000 0.000 0.841 107 N CB 1.276 39.767 38.487 0.006 0.000 1.221 107 N HN 0.320 8.700 8.380 -0.000 0.000 0.529 108 T N 2.347 116.888 114.554 -0.021 0.000 2.887 108 T HA 0.490 4.825 4.350 -0.025 0.000 0.292 108 T C 0.557 175.236 174.700 -0.034 0.000 1.087 108 T CA -2.523 59.561 62.100 -0.027 0.000 1.009 108 T CB 2.799 71.649 68.868 -0.030 0.000 1.203 108 T HN 0.364 8.591 8.240 -0.021 0.000 0.518 109 E N 1.159 121.338 120.200 -0.035 0.000 2.077 109 E HA -0.296 4.025 4.350 -0.048 0.000 0.193 109 E C 0.467 177.039 176.600 -0.047 0.000 0.989 109 E CA 2.699 59.074 56.400 -0.042 0.000 0.800 109 E CB -0.371 29.307 29.700 -0.038 0.000 0.746 109 E HN 0.606 8.947 8.360 -0.031 0.000 0.452 110 R N -0.581 119.897 120.500 -0.038 0.000 2.080 110 R HA -0.014 4.304 4.340 -0.036 0.000 0.222 110 R C 0.419 176.701 176.300 -0.029 0.000 1.107 110 R CA 1.138 57.218 56.100 -0.034 0.000 0.980 110 R CB 0.686 30.970 30.300 -0.027 0.000 0.879 110 R HN -0.196 8.053 8.270 -0.035 0.000 0.439 111 L N -0.862 120.344 121.223 -0.028 0.000 2.341 111 L HA 0.291 4.630 4.340 -0.002 0.000 0.278 111 L C -1.887 174.976 176.870 -0.011 0.000 1.005 111 L CA -0.918 53.914 54.840 -0.014 0.000 0.818 111 L CB 2.800 44.847 42.059 -0.021 0.000 1.259 111 L HN -0.379 7.832 8.230 -0.031 0.000 0.418 112 T N 6.300 120.857 114.554 0.005 0.000 2.847 112 T HA 0.573 5.144 4.350 0.022 -0.207 0.291 112 T C -1.360 173.389 174.700 0.082 0.000 0.998 112 T CA -0.514 61.601 62.100 0.025 0.000 0.967 112 T CB 1.271 70.137 68.868 -0.004 0.000 0.954 112 T HN 0.279 8.525 8.240 0.009 0.000 0.441 113 V N 6.444 126.416 119.914 0.097 0.000 2.760 113 V HA 0.496 4.812 4.120 0.186 -0.084 0.309 113 V C -2.523 173.659 176.094 0.147 0.000 1.077 113 V CA -3.652 58.738 62.300 0.150 0.000 0.910 113 V CB 3.717 35.632 31.823 0.154 0.000 1.008 113 V HN 0.517 8.752 8.190 0.076 0.000 0.424 114 P HA 0.019 4.798 4.420 0.253 -0.206 0.266 114 P C -0.695 176.753 177.300 0.247 0.000 1.193 114 P CA -0.175 63.070 63.100 0.241 0.000 0.770 114 P CB 0.405 32.280 31.700 0.292 0.000 0.836 115 H N 3.519 122.696 119.070 0.178 0.000 3.140 115 H HA -0.292 4.540 4.556 0.235 -0.135 0.316 115 H C 2.086 177.509 175.328 0.159 0.000 0.986 115 H CA 1.184 57.348 56.048 0.192 0.000 1.397 115 H CB 1.162 31.017 29.762 0.155 0.000 1.377 115 H HN -0.226 8.281 8.280 0.379 0.000 0.585 116 Y N 6.298 126.445 120.300 -0.254 0.000 2.333 116 Y HA -0.144 4.385 4.550 -0.034 0.000 0.290 116 Y C -0.497 175.411 175.900 0.014 0.000 1.144 116 Y CA 1.104 59.142 58.100 -0.104 0.000 1.228 116 Y CB -0.279 38.093 38.460 -0.147 0.000 0.985 116 Y HN 0.572 8.861 8.280 0.015 0.000 0.542 117 D N -1.568 118.429 120.400 -0.672 0.000 2.469 117 D HA 0.226 4.606 4.640 -0.433 0.000 0.213 117 D C 0.845 177.041 176.300 -0.174 0.000 1.135 117 D CA -0.707 52.983 54.000 -0.517 0.000 0.834 117 D CB 0.427 40.751 40.800 -0.794 0.000 1.009 117 D HN -0.584 7.425 8.370 -0.553 0.029 0.507 118 M N -1.129 118.496 119.600 0.043 0.000 2.213 118 M HA -0.161 4.159 4.480 -0.267 0.000 0.263 118 M C 1.601 177.801 176.300 -0.167 0.000 1.062 118 M CA 3.633 58.862 55.300 -0.118 0.000 1.105 118 M CB -0.211 32.379 32.600 -0.018 0.000 1.385 118 M HN -0.821 7.613 8.290 0.240 0.000 0.417 119 K N -3.475 116.843 120.400 -0.137 0.000 2.504 119 K HA -0.199 4.032 4.320 -0.149 0.000 0.195 119 K C 0.528 177.098 176.600 -0.049 0.000 1.036 119 K CA 2.089 58.284 56.287 -0.153 0.000 0.984 119 K CB -0.776 31.573 32.500 -0.253 0.000 0.788 119 K HN 0.161 8.325 8.250 -0.118 0.015 0.488 120 N N -3.117 115.501 118.700 -0.137 0.000 2.280 120 N HA 0.035 4.857 4.740 0.136 0.000 0.192 120 N C -0.555 174.598 175.510 -0.595 0.000 1.109 120 N CA 0.107 53.074 53.050 -0.140 0.000 0.855 120 N CB 0.818 39.218 38.487 -0.145 0.000 0.974 120 N HN -0.487 7.725 8.380 -0.194 0.051 0.482 121 R N 0.512 120.580 120.500 -0.720 0.000 2.371 121 R HA 0.235 3.931 4.340 -1.073 0.000 0.312 121 R C -0.244 175.477 176.300 -0.965 0.000 0.980 121 R CA -1.252 54.218 56.100 -1.050 0.000 0.867 121 R CB 1.183 30.695 30.300 -1.315 0.000 1.163 121 R HN -0.648 7.252 8.270 -0.529 0.053 0.492 122 G N 4.938 113.155 108.800 -0.972 0.000 2.450 122 G HA2 -0.328 3.404 3.960 -0.381 0.000 0.220 122 G HA3 -0.328 3.539 3.960 -0.156 0.000 0.220 122 G C 0.876 175.711 174.900 -0.109 0.000 1.130 122 G CA 2.238 47.107 45.100 -0.385 0.000 0.760 122 G HN 0.835 8.418 8.290 -1.179 0.000 0.557 123 F N -4.010 115.871 119.950 -0.113 0.000 2.546 123 F HA -0.041 4.481 4.527 -0.008 0.000 0.298 123 F C -0.503 175.267 175.800 -0.049 0.000 1.120 123 F CA 0.694 58.662 58.000 -0.054 0.000 1.456 123 F CB -0.924 38.033 39.000 -0.072 0.000 1.088 123 F HN -0.359 7.697 8.300 -0.379 0.016 0.572 124 M N -2.039 117.387 119.600 -0.290 0.000 2.718 124 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 124 M C 1.525 177.772 176.300 -0.088 0.000 1.240 124 M CA 2.470 57.681 55.300 -0.148 0.000 1.210 124 M CB 1.969 34.393 32.600 -0.293 0.000 1.281 124 M HN -0.788 7.004 8.290 -0.600 0.138 0.515 125 L N -0.534 120.581 121.223 -0.178 0.000 2.093 125 L HA -0.287 4.013 4.340 -0.067 0.000 0.208 125 L C 2.330 179.156 176.870 -0.073 0.000 1.085 125 L CA 3.474 58.229 54.840 -0.142 0.000 0.755 125 L CB -0.308 41.602 42.059 -0.249 0.000 0.904 125 L HN -0.079 7.982 8.230 -0.281 0.000 0.435 126 W N -2.451 118.833 121.300 -0.026 0.000 2.355 126 W HA -0.294 4.414 4.660 0.080 0.000 0.309 126 W C -0.562 175.960 176.519 0.006 0.000 1.206 126 W CA 4.579 61.914 57.345 -0.016 0.000 1.284 126 W CB -2.609 26.760 29.460 -0.152 0.000 1.145 126 W HN 0.115 8.307 8.180 0.021 0.000 0.502 127 P HA -0.227 4.377 4.420 0.308 0.000 0.217 127 P C 0.922 178.350 177.300 0.213 0.000 1.150 127 P CA 2.521 65.764 63.100 0.237 0.000 0.832 127 P CB -0.286 31.578 31.700 0.274 0.000 0.787 128 L N -1.992 119.319 121.223 0.148 0.000 2.046 128 L HA -0.319 4.061 4.340 0.067 0.000 0.208 128 L C 1.465 178.387 176.870 0.086 0.000 1.077 128 L CA 3.145 58.027 54.840 0.070 0.000 0.747 128 L CB -0.318 41.730 42.059 -0.018 0.000 0.896 128 L HN -0.617 7.688 8.230 0.125 0.000 0.432 129 F N -0.635 119.322 119.950 0.012 0.000 2.216 129 F HA -0.337 4.176 4.527 -0.025 0.000 0.300 129 F C 1.398 177.257 175.800 0.099 0.000 1.085 129 F CA 2.494 60.513 58.000 0.033 0.000 1.326 129 F CB 0.144 39.176 39.000 0.054 0.000 1.027 129 F HN -0.195 8.294 8.300 0.314 0.000 0.497 130 E N -1.058 119.208 120.200 0.110 0.000 2.118 130 E HA -0.279 4.041 4.350 -0.049 0.000 0.195 130 E C 1.528 178.106 176.600 -0.037 0.000 0.992 130 E CA 2.467 58.888 56.400 0.034 0.000 0.804 130 E CB 0.054 29.878 29.700 0.207 0.000 0.741 130 E HN -0.463 8.055 8.360 0.263 0.000 0.458 131 I N -9.606 110.972 120.570 0.013 0.000 3.645 131 I HA 0.126 4.306 4.170 0.017 0.000 0.300 131 I C -1.218 174.899 176.117 -0.000 0.000 1.260 131 I CA 0.140 61.459 61.300 0.031 0.000 1.365 131 I CB 1.427 39.495 38.000 0.114 0.000 1.077 131 I HN -0.864 7.366 8.210 0.051 0.011 0.439 132 A N -0.423 122.346 122.820 -0.085 0.000 3.409 132 A HA 0.513 4.794 4.320 -0.066 0.000 0.282 132 A C -2.471 175.016 177.584 -0.162 0.000 1.064 132 A CA -1.730 50.237 52.037 -0.116 0.000 0.889 132 A CB -0.047 18.811 19.000 -0.237 0.000 1.251 132 A HN -0.378 7.702 8.150 -0.116 0.000 0.538 133 P HA -0.062 4.079 4.420 -0.563 -0.059 0.222 133 P C -0.504 176.798 177.300 0.003 0.000 1.147 133 P CA 1.266 64.152 63.100 -0.358 0.000 0.790 133 P CB 0.256 31.636 31.700 -0.534 0.000 0.780 134 E N -4.469 115.715 120.200 -0.027 0.000 2.465 134 E HA -0.047 4.328 4.350 0.043 0.000 0.191 134 E C 0.413 177.006 176.600 -0.011 0.000 1.053 134 E CA -1.048 55.358 56.400 0.009 0.000 0.869 134 E CB -0.793 28.904 29.700 -0.004 0.000 0.977 134 E HN -0.140 8.157 8.360 -0.060 0.027 0.483 135 L N 0.855 122.044 121.223 -0.056 0.000 2.525 135 L HA -0.073 4.178 4.340 -0.147 0.000 0.278 135 L C -1.630 175.181 176.870 -0.100 0.000 1.218 135 L CA 0.947 55.696 54.840 -0.152 0.000 0.878 135 L CB 1.036 42.894 42.059 -0.336 0.000 1.127 135 L HN -0.734 7.401 8.230 -0.053 0.064 0.492 136 V N 5.871 125.722 119.914 -0.105 0.000 2.495 136 V HA 0.252 4.558 4.120 0.064 -0.148 0.298 136 V C -0.603 175.449 176.094 -0.071 0.000 1.031 136 V CA -1.301 60.991 62.300 -0.013 0.000 0.871 136 V CB 2.075 33.911 31.823 0.022 0.000 0.988 136 V HN -0.103 8.018 8.190 -0.116 0.000 0.432 137 F N 7.117 127.058 119.950 -0.016 0.000 2.440 137 F HA 0.176 4.703 4.527 -0.001 0.000 0.323 137 F C -0.112 175.696 175.800 0.012 0.000 1.192 137 F CA -0.126 57.872 58.000 -0.004 0.000 1.252 137 F CB -0.528 38.465 39.000 -0.012 0.000 1.214 137 F HN 0.407 8.953 8.300 0.409 0.000 0.578 138 P HA -0.117 4.539 4.420 0.102 -0.175 0.218 138 P C -0.546 176.825 177.300 0.119 0.000 1.148 138 P CA 1.587 64.769 63.100 0.136 0.000 0.822 138 P CB 0.227 32.008 31.700 0.135 0.000 0.784 139 D N -6.369 114.113 120.400 0.136 0.000 2.349 139 D HA -0.102 4.575 4.640 0.063 0.000 0.224 139 D C 0.610 176.949 176.300 0.065 0.000 1.029 139 D CA -0.533 53.513 54.000 0.077 0.000 0.879 139 D CB -0.694 40.131 40.800 0.041 0.000 0.906 139 D HN -0.292 8.170 8.370 0.184 0.018 0.528 140 G N 0.014 108.870 108.800 0.092 0.000 2.176 140 G HA2 -0.450 3.551 3.960 0.069 0.000 0.232 140 G HA3 -0.450 3.538 3.960 0.048 0.000 0.232 140 G C -0.550 174.395 174.900 0.074 0.000 0.986 140 G CA -0.178 44.964 45.100 0.070 0.000 0.643 140 G HN -0.253 7.941 8.290 0.126 0.172 0.522 141 E N 1.390 121.646 120.200 0.092 0.000 2.338 141 E HA 0.032 4.401 4.350 0.031 0.000 0.272 141 E C -0.440 176.261 176.600 0.168 0.000 1.029 141 E CA -0.528 55.914 56.400 0.069 0.000 0.872 141 E CB 0.858 30.537 29.700 -0.035 0.000 1.015 141 E HN -0.388 8.267 8.360 0.104 -0.233 0.417 142 M N 3.337 122.997 119.600 0.100 0.000 2.200 142 M HA -0.029 4.655 4.480 0.128 -0.128 0.355 142 M C 1.364 177.748 176.300 0.141 0.000 1.283 142 M CA 0.494 55.862 55.300 0.112 0.000 1.124 142 M CB 0.278 32.907 32.600 0.048 0.000 1.625 142 M HN 0.484 8.961 8.290 0.051 -0.157 0.463 143 L N 5.355 126.703 121.223 0.209 0.000 2.013 143 L HA -0.405 4.140 4.340 0.341 0.000 0.212 143 L C 0.980 177.833 176.870 -0.029 0.000 1.073 143 L CA 4.085 59.047 54.840 0.203 0.000 0.753 143 L CB -0.145 42.014 42.059 0.166 0.000 0.890 143 L HN 0.513 8.849 8.230 0.177 0.000 0.432 144 R N -3.028 117.466 120.500 -0.011 0.000 2.103 144 R HA -0.504 3.534 4.340 -0.503 0.000 0.242 144 R C 1.859 178.049 176.300 -0.182 0.000 1.142 144 R CA 3.703 59.697 56.100 -0.177 0.000 0.960 144 R CB -0.347 29.989 30.300 0.062 0.000 0.858 144 R HN 0.398 8.724 8.270 0.093 0.000 0.439 145 Q N -2.008 117.737 119.800 -0.092 0.000 2.123 145 Q HA -0.159 4.130 4.340 -0.084 0.000 0.199 145 Q C 2.159 178.095 176.000 -0.107 0.000 0.966 145 Q CA 2.542 58.294 55.803 -0.084 0.000 0.845 145 Q CB -0.438 28.264 28.738 -0.061 0.000 0.907 145 Q HN -0.733 7.409 8.270 -0.048 0.098 0.439 146 I N 1.651 122.135 120.570 -0.143 0.000 2.163 146 I HA -0.512 3.533 4.170 -0.208 0.000 0.243 146 I C 2.170 178.098 176.117 -0.315 0.000 1.085 146 I CA 4.307 65.478 61.300 -0.215 0.000 1.347 146 I CB -0.194 37.672 38.000 -0.224 0.000 1.044 146 I HN -0.363 7.780 8.210 -0.110 0.000 0.408 147 L N -1.716 119.281 121.223 -0.376 0.000 2.042 147 L HA -0.580 3.403 4.340 -0.596 0.000 0.210 147 L C 1.752 178.397 176.870 -0.375 0.000 1.076 147 L CA 3.654 58.170 54.840 -0.540 0.000 0.749 147 L CB -0.608 40.934 42.059 -0.861 0.000 0.893 147 L HN -0.383 7.632 8.230 -0.359 0.000 0.432 148 H N -0.439 118.438 119.070 -0.323 0.000 2.326 148 H HA -0.221 4.231 4.556 -0.173 0.000 0.301 148 H C 1.831 177.027 175.328 -0.220 0.000 1.081 148 H CA 3.540 59.460 56.048 -0.212 0.000 1.334 148 H CB 0.501 30.171 29.762 -0.153 0.000 1.385 148 H HN -0.615 7.593 8.280 -0.119 0.000 0.504 149 T N 0.259 114.719 114.554 -0.156 0.000 2.708 149 T HA -0.322 3.937 4.350 -0.152 0.000 0.266 149 T C 1.559 176.052 174.700 -0.344 0.000 1.037 149 T CA 3.436 65.414 62.100 -0.202 0.000 1.146 149 T CB 0.306 69.080 68.868 -0.157 0.000 0.865 149 T HN -0.114 8.060 8.240 -0.110 0.000 0.435 150 R N -1.575 118.617 120.500 -0.513 0.000 2.153 150 R HA 0.003 3.985 4.340 -0.597 0.000 0.218 150 R C 0.123 175.987 176.300 -0.727 0.000 1.072 150 R CA -0.584 55.040 56.100 -0.794 0.000 0.990 150 R CB -0.030 29.346 30.300 -1.539 0.000 0.889 150 R HN -0.478 7.478 8.270 -0.523 0.000 0.452 151 A N -1.312 121.188 122.820 -0.533 0.000 2.745 151 A HA -0.318 3.946 4.320 -0.183 -0.054 0.296 151 A C -1.056 176.474 177.584 -0.090 0.000 1.500 151 A CA 0.602 52.482 52.037 -0.262 0.000 0.766 151 A CB -2.318 16.550 19.000 -0.220 0.000 1.030 151 A HN -0.409 7.432 8.150 -0.515 0.000 0.489 152 F N -1.518 118.444 119.950 0.020 0.000 2.518 152 F HA -0.136 4.423 4.527 0.053 0.000 0.359 152 F C 0.816 176.790 175.800 0.291 0.000 1.118 152 F CA -0.766 57.298 58.000 0.108 0.000 1.287 152 F CB 0.162 39.188 39.000 0.043 0.000 1.132 152 F HN -0.412 7.685 8.300 -0.339 0.000 0.587 153 D N 3.926 124.559 120.400 0.388 0.000 2.525 153 D HA -0.173 4.565 4.640 0.162 0.000 0.235 153 D C 0.223 176.640 176.300 0.195 0.000 1.137 153 D CA 0.925 55.061 54.000 0.226 0.000 0.868 153 D CB 0.966 41.845 40.800 0.132 0.000 1.180 153 D HN 0.111 8.686 8.370 0.343 0.000 0.465 154 K N 1.517 121.856 120.400 -0.102 0.000 2.319 154 K HA -0.103 3.502 4.320 -1.192 0.000 0.265 154 K C -0.442 175.974 176.600 -0.307 0.000 1.000 154 K CA 0.453 56.397 56.287 -0.573 0.000 0.943 154 K CB 0.625 32.786 32.500 -0.565 0.000 0.950 154 K HN 0.099 8.304 8.250 -0.074 0.000 0.485 155 L N -0.106 120.889 121.223 -0.380 0.000 2.399 155 L HA 0.041 4.374 4.340 -0.013 0.000 0.265 155 L C -0.083 176.838 176.870 0.086 0.000 1.089 155 L CA -0.613 54.175 54.840 -0.087 0.000 0.802 155 L CB 0.990 42.944 42.059 -0.175 0.000 1.180 155 L HN -0.061 7.792 8.230 -0.630 0.000 0.454 156 N N 1.676 120.482 118.700 0.178 0.000 2.456 156 N HA 0.140 4.957 4.740 0.128 0.000 0.288 156 N C -0.860 174.816 175.510 0.276 0.000 1.059 156 N CA -0.928 52.226 53.050 0.174 0.000 0.946 156 N CB 1.183 39.727 38.487 0.096 0.000 1.150 156 N HN 0.320 8.803 8.380 0.172 0.000 0.479 157 K N 2.399 122.894 120.400 0.160 0.000 2.355 157 K HA -0.079 4.378 4.320 -0.015 -0.146 0.270 157 K C 1.030 177.713 176.600 0.139 0.000 1.003 157 K CA -0.302 56.027 56.287 0.069 0.000 0.957 157 K CB 0.182 32.671 32.500 -0.018 0.000 0.939 157 K HN 0.388 8.705 8.250 0.112 0.000 0.482 158 W N 0.000 121.314 121.300 0.024 0.000 2.388 158 W HA 0.000 4.700 4.660 0.067 0.000 0.303 158 W CA 0.000 57.382 57.345 0.062 0.000 1.226 158 W CB 0.000 29.524 29.460 0.107 0.000 1.126 158 W HN 0.000 8.268 8.180 0.342 0.117 0.535