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 2kmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSRNPEVLWA QRSDKVYLTV ALPDAKDISV KCEPQGLFSF SALGAQGERF DATA SEQUENCE EFSLELYGKI MTEYRKNVGL RNIIFSIQKE ERSWWTRLLK SEEKPAPYIK DATA SEQUENCE VDWNKWCDED EEVNSETASD DESAFVNQDS ESSDDDGLLY LPDLEKARNK 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 S HA 0.000 4.489 4.470 0.031 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 S N 3.749 119.459 115.700 0.016 0.000 2.454 2 S HA 0.287 4.927 4.470 0.057 -0.136 0.306 2 S C -0.632 173.931 174.600 -0.062 0.000 1.100 2 S CA -0.405 57.803 58.200 0.013 0.000 1.087 2 S CB 1.335 64.547 63.200 0.020 0.000 1.019 2 S HN -0.177 8.136 8.310 0.004 0.000 0.480 3 R N 2.528 122.942 120.500 -0.143 0.000 2.711 3 R HA 0.272 4.489 4.340 -0.206 0.000 0.284 3 R C -1.983 173.927 176.300 -0.651 0.000 0.968 3 R CA -2.236 53.685 56.100 -0.299 0.000 0.924 3 R CB 3.059 33.205 30.300 -0.256 0.000 1.162 3 R HN 0.682 8.789 8.270 -0.096 0.106 0.465 4 N N 2.661 121.028 118.700 -0.554 0.000 2.653 4 N HA 0.331 4.330 4.740 -1.235 0.000 0.261 4 N C -2.253 173.056 175.510 -0.335 0.000 1.216 4 N CA -1.257 51.388 53.050 -0.676 0.000 0.784 4 N CB 2.254 40.441 38.487 -0.500 0.000 1.327 4 N HN 0.337 8.516 8.380 -0.336 0.000 0.539 5 P HA 0.045 4.442 4.420 -0.039 0.000 0.341 5 P C -1.665 175.665 177.300 0.051 0.000 1.407 5 P CA -0.513 62.551 63.100 -0.060 0.000 0.837 5 P CB 0.402 32.105 31.700 0.005 0.000 2.024 6 E N -1.853 118.405 120.200 0.097 0.000 2.249 6 E HA 0.020 4.598 4.350 0.173 -0.124 0.280 6 E C -0.924 175.769 176.600 0.155 0.000 1.016 6 E CA -0.745 55.740 56.400 0.141 0.000 0.830 6 E CB 0.691 30.466 29.700 0.125 0.000 1.081 6 E HN -0.177 8.234 8.360 0.085 0.000 0.395 7 V N 4.340 124.366 119.914 0.186 0.000 2.376 7 V HA 0.416 4.746 4.120 0.101 -0.150 0.287 7 V C -1.421 174.782 176.094 0.181 0.000 1.015 7 V CA -1.290 61.097 62.300 0.145 0.000 0.834 7 V CB 1.230 33.114 31.823 0.102 0.000 1.001 7 V HN 0.962 9.289 8.190 0.228 0.000 0.428 8 L N 5.984 127.306 121.223 0.165 0.000 2.312 8 L HA 0.594 5.176 4.340 0.197 -0.123 0.281 8 L C -0.361 176.651 176.870 0.236 0.000 1.070 8 L CA -1.259 53.687 54.840 0.176 0.000 0.805 8 L CB 1.174 43.308 42.059 0.125 0.000 1.174 8 L HN 1.020 9.226 8.230 0.134 0.105 0.434 9 W N 0.199 121.524 121.300 0.042 0.000 2.689 9 W HA 0.944 5.827 4.660 0.095 -0.166 0.340 9 W C -2.516 174.023 176.519 0.034 0.000 1.060 9 W CA -3.162 54.218 57.345 0.057 0.000 1.218 9 W CB 3.168 32.657 29.460 0.049 0.000 1.410 9 W HN 0.874 9.215 8.180 0.268 0.000 0.528 10 A N 2.472 125.283 122.820 -0.014 0.000 2.589 10 A HA 0.439 4.317 4.320 -0.736 0.000 0.296 10 A C -3.260 174.344 177.584 0.034 0.000 1.062 10 A CA 0.247 52.123 52.037 -0.269 0.000 0.686 10 A CB 2.661 21.533 19.000 -0.214 0.000 1.282 10 A HN 0.039 8.368 8.150 0.298 0.000 0.404 11 Q N -0.170 119.616 119.800 -0.024 0.000 2.451 11 Q HA 0.426 4.898 4.340 0.220 0.000 0.281 11 Q C -1.903 174.103 176.000 0.011 0.000 1.099 11 Q CA -1.654 54.224 55.803 0.124 0.000 0.806 11 Q CB 3.760 32.655 28.738 0.262 0.000 1.419 11 Q HN 0.085 8.250 8.270 -0.176 0.000 0.427 12 R N -0.057 120.477 120.500 0.057 0.000 3.006 12 R HA 0.736 5.043 4.340 -0.056 0.000 0.235 12 R C 1.748 178.064 176.300 0.026 0.000 1.362 12 R CA -3.505 52.595 56.100 0.000 0.000 1.067 12 R CB 2.350 32.652 30.300 0.003 0.000 1.396 12 R HN 0.879 9.238 8.270 0.148 0.000 0.504 13 S N 1.019 116.715 115.700 -0.006 0.000 2.359 13 S HA -0.399 4.057 4.470 -0.023 0.000 0.222 13 S C 0.786 175.395 174.600 0.016 0.000 1.038 13 S CA 3.478 61.671 58.200 -0.011 0.000 1.051 13 S CB -0.188 62.996 63.200 -0.027 0.000 0.944 13 S HN 0.359 8.654 8.310 -0.026 0.000 0.433 14 D N -3.107 117.305 120.400 0.020 0.000 2.355 14 D HA -0.029 4.628 4.640 0.028 0.000 0.233 14 D C 0.915 177.258 176.300 0.071 0.000 0.997 14 D CA 1.394 55.408 54.000 0.023 0.000 0.920 14 D CB 0.134 40.915 40.800 -0.032 0.000 1.063 14 D HN -0.046 8.331 8.370 0.012 0.000 0.465 15 K N -1.693 118.769 120.400 0.102 0.000 2.106 15 K HA 0.244 4.811 4.320 0.148 -0.159 0.246 15 K C -1.802 174.950 176.600 0.254 0.000 0.987 15 K CA -1.042 55.348 56.287 0.171 0.000 0.904 15 K CB 2.795 35.414 32.500 0.198 0.000 1.071 15 K HN -0.613 7.693 8.250 0.092 0.000 0.453 16 V N -0.915 119.157 119.914 0.264 0.000 2.769 16 V HA 0.267 4.620 4.120 0.388 0.000 0.312 16 V C -2.451 173.866 176.094 0.371 0.000 1.061 16 V CA -2.225 60.280 62.300 0.342 0.000 0.931 16 V CB 4.212 36.203 31.823 0.279 0.000 1.010 16 V HN 0.709 8.904 8.190 0.197 0.113 0.433 17 Y N 5.677 126.063 120.300 0.144 0.000 2.360 17 Y HA 0.198 4.811 4.550 0.104 0.000 0.337 17 Y C -1.530 174.472 175.900 0.171 0.000 1.039 17 Y CA -1.862 56.312 58.100 0.124 0.000 1.109 17 Y CB 2.457 40.965 38.460 0.081 0.000 1.201 17 Y HN 1.039 9.533 8.280 0.539 0.109 0.458 18 L N 3.201 124.584 121.223 0.267 0.000 2.318 18 L HA 0.477 5.091 4.340 0.261 -0.117 0.277 18 L C -0.546 176.434 176.870 0.185 0.000 1.008 18 L CA -1.142 53.842 54.840 0.240 0.000 0.846 18 L CB 0.893 43.102 42.059 0.250 0.000 1.220 18 L HN 0.364 8.597 8.230 0.176 0.102 0.423 19 T N 8.710 123.364 114.554 0.167 0.000 2.832 19 T HA 0.223 4.648 4.350 0.124 0.000 0.313 19 T C -1.280 173.468 174.700 0.079 0.000 1.035 19 T CA 0.388 62.565 62.100 0.128 0.000 0.950 19 T CB 0.064 69.015 68.868 0.139 0.000 0.984 19 T HN 1.165 9.416 8.240 0.188 0.102 0.486 20 V N 8.446 128.379 119.914 0.030 0.000 2.394 20 V HA 0.111 4.235 4.120 0.006 0.000 0.282 20 V C -1.782 174.332 176.094 0.034 0.000 1.031 20 V CA -1.338 60.952 62.300 -0.017 0.000 0.881 20 V CB 1.833 33.548 31.823 -0.180 0.000 0.982 20 V HN 0.978 9.087 8.190 0.036 0.102 0.451 21 A N 9.308 132.184 122.820 0.094 0.000 2.544 21 A HA 0.102 4.468 4.320 0.078 0.000 0.301 21 A C -2.010 175.653 177.584 0.131 0.000 1.368 21 A CA 0.410 52.509 52.037 0.103 0.000 1.045 21 A CB -0.652 18.413 19.000 0.107 0.000 1.129 21 A HN 0.316 8.537 8.150 0.118 0.000 0.540 22 L N 4.129 125.396 121.223 0.073 0.000 2.620 22 L HA 0.478 4.890 4.340 0.120 0.000 0.261 22 L C -2.283 174.606 176.870 0.032 0.000 0.978 22 L CA -2.274 52.603 54.840 0.062 0.000 0.897 22 L CB 3.539 45.577 42.059 -0.035 0.000 1.207 22 L HN -0.392 7.868 8.230 0.050 0.000 0.425 23 P HA 0.033 4.674 4.420 0.025 -0.206 0.213 23 P C -0.618 176.690 177.300 0.014 0.000 1.170 23 P CA 1.099 64.215 63.100 0.027 0.000 0.889 23 P CB 0.318 32.036 31.700 0.030 0.000 0.782 24 D N -1.944 118.463 120.400 0.013 0.000 2.440 24 D HA 0.056 4.694 4.640 -0.003 0.000 0.239 24 D C -1.602 174.689 176.300 -0.014 0.000 1.084 24 D CA -1.238 52.762 54.000 0.000 0.000 0.843 24 D CB 1.093 41.896 40.800 0.004 0.000 1.097 24 D HN -0.116 8.268 8.370 0.023 0.000 0.531 25 A N 4.970 127.772 122.820 -0.031 0.000 2.331 25 A HA 0.165 4.441 4.320 -0.074 0.000 0.283 25 A C -0.857 176.690 177.584 -0.062 0.000 1.142 25 A CA -0.339 51.662 52.037 -0.060 0.000 0.812 25 A CB 1.022 19.980 19.000 -0.069 0.000 1.074 25 A HN 0.398 8.534 8.150 -0.024 0.000 0.497 26 K N 2.627 122.974 120.400 -0.087 0.000 2.525 26 K HA 0.218 4.498 4.320 -0.067 0.000 0.254 26 K C -1.435 175.084 176.600 -0.136 0.000 0.934 26 K CA -1.550 54.687 56.287 -0.084 0.000 0.802 26 K CB 3.317 35.782 32.500 -0.058 0.000 1.295 26 K HN -0.100 8.084 8.250 -0.111 0.000 0.433 27 D N 0.172 120.504 120.400 -0.113 0.000 3.003 27 D HA -0.365 4.222 4.640 -0.088 0.000 0.223 27 D C -1.111 175.051 176.300 -0.231 0.000 1.204 27 D CA 1.520 55.441 54.000 -0.132 0.000 0.828 27 D CB -0.571 40.169 40.800 -0.101 0.000 0.918 27 D HN 0.447 8.770 8.370 -0.079 0.000 0.401 28 I N -0.286 120.169 120.570 -0.193 0.000 2.291 28 I HA -0.031 4.082 4.170 -0.334 -0.143 0.290 28 I C -0.231 175.776 176.117 -0.182 0.000 1.050 28 I CA -0.604 60.553 61.300 -0.238 0.000 1.245 28 I CB 0.649 38.520 38.000 -0.216 0.000 1.405 28 I HN -0.333 7.793 8.210 -0.140 0.000 0.478 29 S N 8.141 123.740 115.700 -0.169 0.000 2.448 29 S HA 0.376 4.785 4.470 -0.102 0.000 0.320 29 S C -1.789 172.704 174.600 -0.178 0.000 1.071 29 S CA -1.539 56.602 58.200 -0.099 0.000 1.113 29 S CB 0.809 64.036 63.200 0.045 0.000 0.972 29 S HN 0.868 9.039 8.310 -0.231 0.000 0.465 30 V N 8.638 128.417 119.914 -0.225 0.000 2.347 30 V HA 0.111 4.010 4.120 -0.368 0.000 0.280 30 V C -0.727 175.188 176.094 -0.298 0.000 1.021 30 V CA -0.787 61.327 62.300 -0.310 0.000 0.847 30 V CB 1.058 32.665 31.823 -0.360 0.000 0.990 30 V HN 0.547 8.630 8.190 -0.178 0.000 0.444 31 K N 9.478 129.622 120.400 -0.428 0.000 2.389 31 K HA 0.215 4.366 4.320 -0.282 0.000 0.261 31 K C -1.681 174.728 176.600 -0.319 0.000 1.014 31 K CA -1.090 54.945 56.287 -0.419 0.000 0.920 31 K CB 0.596 32.671 32.500 -0.708 0.000 1.149 31 K HN -0.113 7.818 8.250 -0.532 0.000 0.444 32 C N 3.169 122.365 119.300 -0.172 0.000 2.396 32 C HA 0.164 4.569 4.460 -0.092 0.000 0.321 32 C C -1.651 173.309 174.990 -0.049 0.000 1.233 32 C CA -1.608 57.358 59.018 -0.087 0.000 1.440 32 C CB 2.830 30.553 27.740 -0.028 0.000 2.110 32 C HN 0.371 8.515 8.230 -0.143 0.000 0.473 33 E N 3.346 123.526 120.200 -0.034 0.000 2.232 33 E HA 0.314 4.649 4.350 -0.026 0.000 0.265 33 E C -0.698 175.883 176.600 -0.033 0.000 1.001 33 E CA -2.735 53.649 56.400 -0.027 0.000 0.870 33 E CB 1.071 30.758 29.700 -0.021 0.000 1.175 33 E HN 0.112 8.433 8.360 -0.029 0.022 0.407 34 P HA -0.186 4.295 4.420 -0.067 -0.101 0.229 34 P C -0.814 176.407 177.300 -0.131 0.000 1.150 34 P CA 2.074 65.129 63.100 -0.076 0.000 0.765 34 P CB 0.188 31.848 31.700 -0.066 0.000 0.783 35 Q N -7.139 112.603 119.800 -0.096 0.000 2.157 35 Q HA 0.367 4.606 4.340 -0.169 0.000 0.235 35 Q C -0.396 175.568 176.000 -0.059 0.000 0.803 35 Q CA -0.481 55.257 55.803 -0.108 0.000 0.967 35 Q CB 2.592 31.276 28.738 -0.089 0.000 1.150 35 Q HN 0.010 8.113 8.270 -0.063 0.130 0.482 36 G N -0.574 108.208 108.800 -0.030 0.000 2.462 36 G HA2 -0.071 4.044 3.960 0.013 0.000 0.424 36 G HA3 -0.071 3.868 3.960 0.014 0.029 0.424 36 G C -2.492 172.423 174.900 0.024 0.000 1.573 36 G CA 0.090 45.193 45.100 0.006 0.000 0.913 36 G HN -0.488 7.632 8.290 -0.035 0.149 0.672 37 L N -0.201 121.042 121.223 0.033 0.000 2.801 37 L HA 0.294 4.717 4.340 0.139 0.000 0.264 37 L C -2.667 174.230 176.870 0.045 0.000 1.086 37 L CA -1.545 53.323 54.840 0.046 0.000 0.920 37 L CB 4.319 46.342 42.059 -0.060 0.000 1.529 37 L HN -0.112 8.139 8.230 0.034 0.000 0.399 38 F N -3.079 116.805 119.950 -0.111 0.000 2.492 38 F HA 0.707 5.185 4.527 -0.221 -0.083 0.327 38 F C -1.735 173.891 175.800 -0.290 0.000 1.079 38 F CA -2.819 55.068 58.000 -0.188 0.000 0.967 38 F CB 2.279 41.210 39.000 -0.115 0.000 1.169 38 F HN -0.055 8.121 8.300 -0.206 0.000 0.472 39 S N 0.788 116.171 115.700 -0.529 0.000 2.500 39 S HA 0.426 4.687 4.470 -0.506 -0.095 0.301 39 S C -2.050 172.383 174.600 -0.279 0.000 1.092 39 S CA -2.015 55.817 58.200 -0.614 0.000 1.030 39 S CB 2.519 65.141 63.200 -0.963 0.000 1.031 39 S HN 0.678 8.615 8.310 -0.622 0.000 0.483 40 F N 7.856 127.655 119.950 -0.252 0.000 2.493 40 F HA 0.747 5.403 4.527 0.007 -0.125 0.329 40 F C -2.832 172.928 175.800 -0.067 0.000 1.126 40 F CA -2.417 55.542 58.000 -0.067 0.000 0.937 40 F CB 3.945 42.948 39.000 0.005 0.000 1.146 40 F HN 0.955 9.197 8.300 -0.097 0.000 0.442 41 S N 5.681 121.029 115.700 -0.587 0.000 2.632 41 S HA 0.781 5.011 4.470 -0.656 -0.154 0.289 41 S C -2.035 172.186 174.600 -0.631 0.000 1.115 41 S CA -2.355 55.483 58.200 -0.604 0.000 0.889 41 S CB 2.943 65.915 63.200 -0.382 0.000 1.116 41 S HN 0.936 9.023 8.310 -0.189 0.110 0.486 42 A N 2.349 124.919 122.820 -0.416 0.000 2.343 42 A HA 0.539 4.776 4.320 -0.138 0.000 0.316 42 A C -2.406 175.137 177.584 -0.067 0.000 1.104 42 A CA -1.944 49.970 52.037 -0.205 0.000 0.768 42 A CB 2.788 21.679 19.000 -0.182 0.000 1.213 42 A HN 0.603 8.529 8.150 -0.372 0.000 0.456 43 L N 2.271 123.504 121.223 0.017 0.000 2.259 43 L HA 0.397 4.888 4.340 0.031 -0.132 0.288 43 L C 1.185 178.068 176.870 0.021 0.000 1.051 43 L CA -1.112 53.753 54.840 0.042 0.000 0.824 43 L CB -0.211 41.902 42.059 0.090 0.000 1.206 43 L HN 0.876 9.024 8.230 0.039 0.104 0.429 44 G N 4.756 113.560 108.800 0.007 0.000 2.464 44 G HA2 -0.207 3.756 3.960 0.005 0.000 0.217 44 G HA3 -0.207 3.939 3.960 -0.002 -0.188 0.217 44 G C 0.034 174.941 174.900 0.012 0.000 1.138 44 G CA 1.146 46.249 45.100 0.005 0.000 0.793 44 G HN 0.356 8.646 8.290 0.000 0.000 0.539 45 A N -0.649 122.181 122.820 0.016 0.000 2.119 45 A HA -0.124 4.204 4.320 0.013 0.000 0.216 45 A C 0.888 178.484 177.584 0.019 0.000 1.152 45 A CA 1.916 53.963 52.037 0.017 0.000 0.708 45 A CB 0.026 19.038 19.000 0.020 0.000 0.805 45 A HN 0.181 8.316 8.150 0.019 0.027 0.460 46 Q N -3.683 116.131 119.800 0.023 0.000 2.471 46 Q HA 0.048 4.399 4.340 0.018 0.000 0.241 46 Q C 0.648 176.661 176.000 0.021 0.000 0.886 46 Q CA -0.289 55.527 55.803 0.022 0.000 0.953 46 Q CB 1.394 30.147 28.738 0.024 0.000 1.108 46 Q HN -0.394 7.856 8.270 0.027 0.036 0.575 47 G N -0.254 108.561 108.800 0.025 0.000 2.130 47 G HA2 -0.372 3.604 3.960 0.025 0.000 0.216 47 G HA3 -0.372 3.602 3.960 0.023 0.000 0.216 47 G C -0.709 174.212 174.900 0.036 0.000 0.999 47 G CA 0.014 45.130 45.100 0.027 0.000 0.686 47 G HN 0.018 8.224 8.290 0.026 0.099 0.515 48 E N -0.983 119.242 120.200 0.041 0.000 2.281 48 E HA 0.349 4.730 4.350 0.052 0.000 0.262 48 E C -1.398 175.249 176.600 0.079 0.000 0.933 48 E CA -1.721 54.709 56.400 0.051 0.000 0.809 48 E CB 2.630 32.350 29.700 0.033 0.000 1.242 48 E HN -0.740 7.644 8.360 0.039 0.000 0.418 49 R N -0.959 119.607 120.500 0.110 0.000 2.536 49 R HA 0.207 4.632 4.340 0.142 0.000 0.279 49 R C -1.143 175.273 176.300 0.194 0.000 1.001 49 R CA -0.265 55.947 56.100 0.186 0.000 1.027 49 R CB 2.198 32.693 30.300 0.325 0.000 1.096 49 R HN 0.374 8.700 8.270 0.093 0.000 0.502 50 F N 2.321 122.302 119.950 0.051 0.000 2.520 50 F HA 0.636 5.384 4.527 0.056 -0.187 0.322 50 F C -2.154 173.739 175.800 0.156 0.000 1.103 50 F CA -2.736 55.299 58.000 0.058 0.000 0.926 50 F CB 4.369 43.370 39.000 0.001 0.000 1.154 50 F HN 0.900 9.225 8.300 0.211 0.102 0.453 51 E N 4.617 125.147 120.200 0.549 0.000 2.343 51 E HA 0.721 5.539 4.350 0.470 -0.186 0.288 51 E C -1.917 174.880 176.600 0.329 0.000 0.907 51 E CA -1.307 55.360 56.400 0.445 0.000 0.792 51 E CB 2.640 32.541 29.700 0.334 0.000 1.275 51 E HN -0.108 8.364 8.360 0.187 0.000 0.402 52 F N 0.382 120.449 119.950 0.195 0.000 2.629 52 F HA 0.409 4.936 4.527 0.001 0.000 0.316 52 F C -2.622 173.321 175.800 0.239 0.000 1.081 52 F CA -1.871 56.183 58.000 0.090 0.000 0.954 52 F CB 3.027 41.997 39.000 -0.050 0.000 1.337 52 F HN 0.402 8.674 8.300 -0.047 0.000 0.474 53 S N 0.377 116.328 115.700 0.419 0.000 2.614 53 S HA 0.319 4.872 4.470 0.138 0.000 0.288 53 S C -1.723 173.077 174.600 0.332 0.000 1.137 53 S CA -0.701 57.661 58.200 0.270 0.000 0.992 53 S CB 2.032 65.359 63.200 0.211 0.000 1.026 53 S HN 0.365 9.092 8.310 0.695 0.000 0.486 54 L N 6.814 128.184 121.223 0.243 0.000 2.319 54 L HA 0.350 4.814 4.340 0.207 0.000 0.281 54 L C -1.805 175.126 176.870 0.102 0.000 1.005 54 L CA -0.854 54.107 54.840 0.202 0.000 0.828 54 L CB 1.867 44.068 42.059 0.236 0.000 1.227 54 L HN 0.447 8.777 8.230 0.167 0.000 0.415 55 E N 3.531 123.769 120.200 0.064 0.000 2.115 55 E HA 0.125 4.493 4.350 0.030 0.000 0.282 55 E C -1.274 175.327 176.600 0.001 0.000 0.987 55 E CA -1.160 55.258 56.400 0.029 0.000 0.797 55 E CB 1.118 30.834 29.700 0.027 0.000 1.086 55 E HN 0.389 8.787 8.360 0.063 0.000 0.397 56 L N 5.513 126.720 121.223 -0.025 0.000 2.265 56 L HA 0.594 5.183 4.340 -0.055 -0.282 0.289 56 L C 0.508 177.330 176.870 -0.081 0.000 1.033 56 L CA -2.186 52.613 54.840 -0.069 0.000 0.814 56 L CB -1.113 40.875 42.059 -0.118 0.000 1.203 56 L HN 0.512 8.605 8.230 -0.027 0.121 0.423 57 Y N 6.840 127.044 120.300 -0.159 0.000 2.220 57 Y HA -0.288 4.199 4.550 -0.104 0.000 0.291 57 Y C -0.081 175.655 175.900 -0.273 0.000 1.129 57 Y CA 2.777 60.796 58.100 -0.135 0.000 1.161 57 Y CB 0.990 39.416 38.460 -0.057 0.000 0.997 57 Y HN 0.564 8.786 8.280 0.074 0.103 0.522 58 G N -3.845 104.746 108.800 -0.348 0.000 2.570 58 G HA2 -0.110 2.922 3.960 -1.546 0.000 0.276 58 G HA3 -0.110 3.372 3.960 -0.796 0.000 0.276 58 G C -2.380 171.790 174.900 -1.217 0.000 1.346 58 G CA -0.683 43.782 45.100 -1.058 0.000 1.034 58 G HN -0.775 7.466 8.290 -0.082 0.000 0.512 59 K N -2.240 117.192 120.400 -1.612 0.000 2.378 59 K HA 0.969 5.294 4.320 -0.542 -0.329 0.252 59 K C -0.765 175.634 176.600 -0.335 0.000 0.931 59 K CA -2.716 53.119 56.287 -0.754 0.000 0.794 59 K CB 3.232 35.373 32.500 -0.598 0.000 1.181 59 K HN 0.092 6.793 8.250 -2.581 0.000 0.425 60 I N 1.697 122.166 120.570 -0.168 0.000 2.562 60 I HA 0.240 4.400 4.170 -0.017 0.000 0.301 60 I C -0.792 175.328 176.117 0.006 0.000 1.003 60 I CA -2.630 58.643 61.300 -0.045 0.000 1.127 60 I CB 1.445 39.433 38.000 -0.020 0.000 1.304 60 I HN 0.131 8.119 8.210 -0.173 0.118 0.446 61 M N 5.770 125.398 119.600 0.047 0.000 2.080 61 M HA 0.286 4.792 4.480 0.042 0.000 0.350 61 M C -0.644 175.694 176.300 0.064 0.000 1.143 61 M CA -1.008 54.326 55.300 0.057 0.000 1.064 61 M CB 1.366 34.009 32.600 0.072 0.000 1.429 61 M HN 0.607 8.936 8.290 0.064 0.000 0.418 62 T N 2.648 117.229 114.554 0.046 0.000 3.308 62 T HA -0.104 4.283 4.350 0.061 0.000 0.255 62 T C 0.170 174.895 174.700 0.041 0.000 1.162 62 T CA 1.380 63.508 62.100 0.047 0.000 1.031 62 T CB -0.347 68.539 68.868 0.031 0.000 0.973 62 T HN 0.437 8.697 8.240 0.033 0.000 0.544 63 E N 2.663 122.896 120.200 0.054 0.000 2.030 63 E HA -0.179 4.191 4.350 0.033 0.000 0.189 63 E C -0.890 175.746 176.600 0.061 0.000 0.974 63 E CA 0.772 57.205 56.400 0.054 0.000 0.807 63 E CB -0.130 29.608 29.700 0.064 0.000 0.771 63 E HN -0.236 8.034 8.360 0.065 0.129 0.451 64 Y N 2.085 122.361 120.300 -0.040 0.000 2.539 64 Y HA -0.079 4.426 4.550 -0.075 0.000 0.352 64 Y C -1.770 174.049 175.900 -0.135 0.000 1.004 64 Y CA -0.103 57.952 58.100 -0.075 0.000 1.278 64 Y CB 0.195 38.617 38.460 -0.063 0.000 1.136 64 Y HN -0.724 7.672 8.280 0.193 0.000 0.528 65 R N 5.595 125.737 120.500 -0.596 0.000 2.533 65 R HA 0.936 5.019 4.340 -0.788 -0.215 0.288 65 R C -1.534 174.271 176.300 -0.825 0.000 1.039 65 R CA -1.893 53.785 56.100 -0.704 0.000 0.909 65 R CB 3.522 33.604 30.300 -0.364 0.000 1.195 65 R HN -0.380 7.569 8.270 -0.535 0.000 0.438 66 K N 3.405 123.206 120.400 -0.998 0.000 2.443 66 K HA 0.391 4.410 4.320 -0.501 0.000 0.252 66 K C -2.029 174.194 176.600 -0.627 0.000 0.933 66 K CA -1.646 54.232 56.287 -0.682 0.000 0.792 66 K CB 3.781 35.943 32.500 -0.563 0.000 1.185 66 K HN 0.627 8.176 8.250 -1.168 0.000 0.425 67 N N 2.241 120.786 118.700 -0.258 0.000 2.564 67 N HA 0.559 5.519 4.740 0.035 -0.199 0.248 67 N C -0.511 174.986 175.510 -0.022 0.000 0.986 67 N CA -0.960 52.094 53.050 0.006 0.000 0.921 67 N CB 0.940 39.578 38.487 0.252 0.000 1.136 67 N HN 0.237 8.496 8.380 -0.201 0.000 0.509 68 V N -0.413 119.483 119.914 -0.030 0.000 2.448 68 V HA 0.469 4.580 4.120 -0.015 0.000 0.295 68 V C -1.166 174.937 176.094 0.015 0.000 1.025 68 V CA -2.081 60.210 62.300 -0.015 0.000 0.859 68 V CB 1.604 33.411 31.823 -0.026 0.000 0.988 68 V HN 0.647 8.813 8.190 -0.040 0.000 0.431 69 G N 4.235 113.044 108.800 0.015 0.000 2.643 69 G HA2 0.450 4.615 3.960 0.028 0.000 0.305 69 G HA3 0.450 4.380 3.960 0.014 0.038 0.305 69 G C -1.670 173.242 174.900 0.019 0.000 1.387 69 G CA 0.072 45.183 45.100 0.020 0.000 0.982 69 G HN -0.106 8.188 8.290 0.008 0.000 0.501 70 L N 3.948 125.187 121.223 0.026 0.000 2.639 70 L HA 0.346 4.698 4.340 0.020 0.000 0.183 70 L C 0.887 177.771 176.870 0.022 0.000 1.308 70 L CA -0.140 54.714 54.840 0.025 0.000 0.875 70 L CB 0.102 42.180 42.059 0.032 0.000 1.189 70 L HN -0.165 8.085 8.230 0.032 0.000 0.523 71 R N -4.450 116.067 120.500 0.028 0.000 2.397 71 R HA 0.116 4.469 4.340 0.022 0.000 0.241 71 R C -1.477 174.841 176.300 0.030 0.000 0.914 71 R CA -0.398 55.718 56.100 0.027 0.000 1.071 71 R CB 0.731 31.048 30.300 0.028 0.000 1.116 71 R HN 0.167 8.457 8.270 0.033 0.000 0.524 72 N N -3.709 115.009 118.700 0.031 0.000 2.494 72 N HA 0.249 5.198 4.740 0.028 -0.193 0.270 72 N C -2.139 173.387 175.510 0.026 0.000 1.285 72 N CA -1.197 51.872 53.050 0.033 0.000 0.812 72 N CB 2.506 41.022 38.487 0.050 0.000 1.557 72 N HN -0.715 7.686 8.380 0.032 -0.002 0.487 73 I N -0.807 119.769 120.570 0.011 0.000 2.304 73 I HA 0.184 4.367 4.170 0.023 0.000 0.291 73 I C -1.247 174.901 176.117 0.052 0.000 1.018 73 I CA -2.202 59.106 61.300 0.013 0.000 1.260 73 I CB -0.782 37.195 38.000 -0.038 0.000 1.390 73 I HN 0.228 8.437 8.210 -0.001 0.000 0.475 74 I N 8.146 128.760 120.570 0.073 0.000 2.312 74 I HA 0.537 5.033 4.170 0.117 -0.257 0.290 74 I C -1.616 174.559 176.117 0.097 0.000 1.008 74 I CA -1.169 60.187 61.300 0.093 0.000 1.226 74 I CB 1.311 39.364 38.000 0.088 0.000 1.371 74 I HN 0.876 9.016 8.210 0.057 0.104 0.468 75 F N 10.439 130.352 119.950 -0.061 0.000 2.382 75 F HA 0.859 5.544 4.527 -0.126 -0.234 0.361 75 F C -1.294 174.423 175.800 -0.139 0.000 1.109 75 F CA -2.674 55.270 58.000 -0.095 0.000 1.031 75 F CB 3.051 42.026 39.000 -0.043 0.000 1.234 75 F HN 1.008 9.318 8.300 0.214 0.119 0.445 76 S N 7.835 123.195 115.700 -0.567 0.000 2.438 76 S HA 0.706 5.154 4.470 -0.380 -0.207 0.293 76 S C -0.738 173.575 174.600 -0.479 0.000 1.141 76 S CA -1.686 56.185 58.200 -0.548 0.000 1.080 76 S CB 0.799 63.517 63.200 -0.803 0.000 0.978 76 S HN 0.729 8.627 8.310 -0.686 0.000 0.479 77 I N 4.157 124.625 120.570 -0.168 0.000 2.569 77 I HA 0.699 5.010 4.170 -0.148 -0.230 0.296 77 I C -1.183 175.014 176.117 0.133 0.000 1.028 77 I CA -1.688 59.589 61.300 -0.039 0.000 1.082 77 I CB 3.755 41.790 38.000 0.059 0.000 1.264 77 I HN 0.649 8.824 8.210 -0.059 0.000 0.429 78 Q N 5.343 125.282 119.800 0.232 0.000 2.286 78 Q HA 0.060 4.497 4.340 0.160 0.000 0.257 78 Q C -1.005 175.069 176.000 0.123 0.000 0.941 78 Q CA -0.372 55.538 55.803 0.179 0.000 0.912 78 Q CB 1.337 30.152 28.738 0.127 0.000 1.192 78 Q HN 0.143 8.567 8.270 0.256 0.000 0.410 79 K N 7.154 127.628 120.400 0.123 0.000 2.234 79 K HA 0.051 4.430 4.320 0.099 0.000 0.282 79 K C -0.623 176.075 176.600 0.163 0.000 1.039 79 K CA -0.466 55.903 56.287 0.137 0.000 0.928 79 K CB 0.760 33.371 32.500 0.185 0.000 1.039 79 K HN 0.241 8.464 8.250 0.125 0.102 0.470 80 E N 4.380 124.691 120.200 0.185 0.000 2.166 80 E HA -0.011 4.424 4.350 0.141 0.000 0.279 80 E C -0.307 176.501 176.600 0.346 0.000 1.095 80 E CA -0.193 56.333 56.400 0.210 0.000 0.888 80 E CB 0.079 29.882 29.700 0.171 0.000 1.041 80 E HN 0.165 8.606 8.360 0.136 0.000 0.414 81 E N 6.863 127.173 120.200 0.184 0.000 1.842 81 E HA -0.066 4.332 4.350 0.080 0.000 0.278 81 E C -0.803 175.813 176.600 0.027 0.000 1.171 81 E CA -0.343 56.106 56.400 0.083 0.000 1.127 81 E CB -1.382 28.328 29.700 0.016 0.000 1.100 81 E HN 0.508 8.942 8.360 0.123 0.000 0.456 82 R N 3.594 124.122 120.500 0.046 0.000 2.055 82 R HA -0.070 4.294 4.340 0.040 0.000 0.221 82 R C -0.335 175.850 176.300 -0.192 0.000 1.154 82 R CA 1.846 57.950 56.100 0.007 0.000 0.975 82 R CB 0.823 31.267 30.300 0.241 0.000 0.869 82 R HN 0.093 8.443 8.270 0.195 0.037 0.437 83 S N -3.491 111.883 115.700 -0.544 0.000 4.848 83 S HA 0.122 4.470 4.470 -0.204 0.000 0.151 83 S C -1.360 172.959 174.600 -0.468 0.000 1.055 83 S CA 0.084 58.038 58.200 -0.411 0.000 1.208 83 S CB 1.472 64.495 63.200 -0.294 0.000 2.035 83 S HN -0.007 7.696 8.310 -1.012 0.000 0.792 84 W N 2.673 123.443 121.300 -0.884 0.000 2.728 84 W HA 0.209 4.597 4.660 -0.454 0.000 0.324 84 W C -1.464 174.855 176.519 -0.333 0.000 1.012 84 W CA -0.007 57.029 57.345 -0.515 0.000 1.279 84 W CB 1.221 30.562 29.460 -0.199 0.000 1.289 84 W HN -0.201 7.494 8.180 -0.808 0.000 0.418 85 W N 8.394 129.632 121.300 -0.103 0.000 2.253 85 W HA 0.269 5.047 4.660 0.196 0.000 0.348 85 W C -0.365 176.168 176.519 0.024 0.000 0.920 85 W CA -1.413 55.959 57.345 0.045 0.000 1.518 85 W CB -0.017 29.443 29.460 0.000 0.000 1.446 85 W HN 0.061 7.877 8.180 -0.607 0.000 0.361 86 T N 1.731 116.576 114.554 0.485 0.000 2.788 86 T HA -0.239 4.221 4.350 0.183 0.000 0.268 86 T C -0.138 174.662 174.700 0.168 0.000 1.044 86 T CA 1.620 63.905 62.100 0.308 0.000 1.139 86 T CB 0.377 69.476 68.868 0.385 0.000 0.867 86 T HN 0.040 8.755 8.240 0.791 0.000 0.454 87 R N -2.445 118.160 120.500 0.175 0.000 2.744 87 R HA 0.218 4.534 4.340 -0.039 0.000 0.279 87 R C -0.956 175.402 176.300 0.097 0.000 0.977 87 R CA -1.188 54.903 56.100 -0.014 0.000 0.906 87 R CB 2.428 32.549 30.300 -0.299 0.000 1.197 87 R HN -0.586 7.943 8.270 0.469 0.022 0.463 88 L N -1.093 120.043 121.223 -0.146 0.000 2.249 88 L HA 0.129 4.435 4.340 -0.058 0.000 0.207 88 L C -0.530 176.260 176.870 -0.133 0.000 1.090 88 L CA 2.042 56.778 54.840 -0.174 0.000 0.802 88 L CB 0.286 42.098 42.059 -0.412 0.000 0.947 88 L HN 0.303 8.345 8.230 -0.313 0.000 0.453 89 L N -0.097 121.017 121.223 -0.183 0.000 2.261 89 L HA 0.341 4.834 4.340 -0.096 -0.210 0.289 89 L C 0.244 177.097 176.870 -0.028 0.000 1.059 89 L CA -0.903 53.863 54.840 -0.122 0.000 0.816 89 L CB -0.183 41.766 42.059 -0.183 0.000 1.191 89 L HN -0.569 7.505 8.230 -0.259 0.000 0.431 90 K N 5.792 126.219 120.400 0.045 0.000 2.063 90 K HA -0.292 4.199 4.320 0.284 0.000 0.208 90 K C 0.753 177.380 176.600 0.045 0.000 1.048 90 K CA 2.457 58.816 56.287 0.120 0.000 0.928 90 K CB 0.443 32.993 32.500 0.083 0.000 0.713 90 K HN 0.568 8.702 8.250 0.019 0.128 0.442 91 S N 0.081 115.781 115.700 0.001 0.000 4.087 91 S HA 0.018 4.485 4.470 -0.005 0.000 0.213 91 S C -1.059 173.510 174.600 -0.052 0.000 1.415 91 S CA -0.374 57.816 58.200 -0.018 0.000 0.893 91 S CB -1.026 62.164 63.200 -0.015 0.000 1.529 91 S HN 0.083 8.391 8.310 -0.004 0.000 0.457 92 E N 1.573 121.730 120.200 -0.070 0.000 2.347 92 E HA -0.211 4.076 4.350 -0.105 0.000 0.196 92 E C 0.605 177.166 176.600 -0.065 0.000 1.008 92 E CA 1.994 58.337 56.400 -0.095 0.000 0.852 92 E CB -0.237 29.377 29.700 -0.143 0.000 0.783 92 E HN -0.317 7.955 8.360 -0.063 0.050 0.505 93 E N -0.192 119.981 120.200 -0.046 0.000 2.107 93 E HA -0.157 4.175 4.350 -0.031 0.000 0.191 93 E C -0.183 176.399 176.600 -0.031 0.000 0.982 93 E CA 1.355 57.736 56.400 -0.032 0.000 0.809 93 E CB 0.191 29.880 29.700 -0.019 0.000 0.756 93 E HN 0.287 8.572 8.360 -0.042 0.050 0.459 94 K N -0.901 119.477 120.400 -0.035 0.000 2.675 94 K HA 0.291 4.590 4.320 -0.035 0.000 0.224 94 K C -2.644 173.921 176.600 -0.058 0.000 1.003 94 K CA -2.153 54.111 56.287 -0.038 0.000 1.034 94 K CB 1.614 34.098 32.500 -0.026 0.000 1.218 94 K HN -0.575 7.653 8.250 -0.037 0.000 0.507 95 P HA 0.066 4.413 4.420 -0.122 0.000 0.276 95 P C -0.535 176.672 177.300 -0.155 0.000 1.244 95 P CA -0.544 62.487 63.100 -0.114 0.000 0.801 95 P CB 0.896 32.533 31.700 -0.104 0.000 1.006 96 A N 1.596 124.256 122.820 -0.267 0.000 2.450 96 A HA 0.162 4.308 4.320 -0.289 0.000 0.255 96 A C -0.049 177.267 177.584 -0.447 0.000 1.096 96 A CA -2.073 49.684 52.037 -0.468 0.000 0.778 96 A CB -0.142 18.266 19.000 -0.987 0.000 1.031 96 A HN 0.161 8.154 8.150 -0.263 0.000 0.494 97 P HA -0.142 4.240 4.420 -0.063 0.000 0.228 97 P C -1.405 175.885 177.300 -0.017 0.000 1.151 97 P CA 1.081 64.131 63.100 -0.083 0.000 0.770 97 P CB 0.295 31.998 31.700 0.005 0.000 0.786 98 Y N -8.957 111.367 120.300 0.040 0.000 2.466 98 Y HA 0.141 4.711 4.550 0.034 0.000 0.272 98 Y C -1.179 174.755 175.900 0.057 0.000 1.169 98 Y CA -2.916 55.207 58.100 0.038 0.000 1.285 98 Y CB -1.120 37.353 38.460 0.021 0.000 1.078 98 Y HN -0.687 7.150 8.280 -0.613 0.075 0.523 99 I N 1.911 122.430 120.570 -0.084 0.000 2.371 99 I HA 0.261 4.689 4.170 0.145 -0.171 0.290 99 I C -0.507 175.683 176.117 0.121 0.000 1.028 99 I CA 0.741 62.059 61.300 0.030 0.000 1.345 99 I CB 0.282 38.224 38.000 -0.098 0.000 1.407 99 I HN -0.404 7.460 8.210 -0.284 0.176 0.501 100 K N 5.806 126.336 120.400 0.217 0.000 2.430 100 K HA 0.343 4.778 4.320 0.191 0.000 0.268 100 K C -2.187 174.541 176.600 0.214 0.000 1.043 100 K CA -2.039 54.374 56.287 0.210 0.000 0.899 100 K CB 4.073 36.684 32.500 0.184 0.000 1.472 100 K HN 0.626 9.026 8.250 0.248 0.000 0.451 101 V N 0.212 120.127 119.914 0.001 0.000 2.427 101 V HA 0.184 4.146 4.120 -0.497 -0.140 0.286 101 V C -0.819 175.096 176.094 -0.298 0.000 1.034 101 V CA -1.193 60.876 62.300 -0.385 0.000 0.893 101 V CB 0.765 32.121 31.823 -0.779 0.000 0.982 101 V HN 0.178 8.398 8.190 0.051 0.000 0.452 102 D N 6.432 126.654 120.400 -0.295 0.000 2.339 102 D HA 0.028 4.717 4.640 0.081 0.000 0.241 102 D C -0.152 176.064 176.300 -0.141 0.000 1.183 102 D CA -0.444 53.507 54.000 -0.082 0.000 0.859 102 D CB 0.653 41.445 40.800 -0.014 0.000 1.067 102 D HN 0.045 8.059 8.370 -0.416 0.107 0.484 103 W N 4.191 125.433 121.300 -0.096 0.000 3.180 103 W HA -0.111 4.349 4.660 -0.332 0.000 0.254 103 W C -0.715 175.817 176.519 0.022 0.000 1.318 103 W CA 0.738 57.977 57.345 -0.175 0.000 1.608 103 W CB 0.247 29.587 29.460 -0.201 0.000 1.124 103 W HN 0.357 8.769 8.180 0.388 0.000 0.694 104 N N -5.033 113.845 118.700 0.296 0.000 2.317 104 N HA 0.034 5.026 4.740 0.420 0.000 0.199 104 N C 1.133 176.766 175.510 0.204 0.000 1.145 104 N CA 0.541 53.773 53.050 0.304 0.000 0.882 104 N CB 1.173 39.769 38.487 0.183 0.000 1.113 104 N HN -0.203 8.572 8.380 0.202 -0.274 0.486 105 K N -1.882 118.577 120.400 0.099 0.000 2.358 105 K HA 0.353 4.544 4.320 -0.214 0.000 0.197 105 K C -0.441 176.038 176.600 -0.201 0.000 1.025 105 K CA -1.617 54.577 56.287 -0.154 0.000 1.104 105 K CB -0.123 32.231 32.500 -0.242 0.000 0.855 105 K HN 0.268 9.029 8.250 0.112 -0.443 0.531 106 W N -1.206 119.933 121.300 -0.268 0.000 2.160 106 W HA -0.111 4.350 4.660 -0.331 0.000 0.352 106 W C -0.500 175.890 176.519 -0.215 0.000 1.288 106 W CA -1.188 55.989 57.345 -0.281 0.000 1.279 106 W CB -0.545 28.743 29.460 -0.288 0.000 1.181 106 W HN -0.434 7.927 8.180 0.403 0.060 0.593 107 C N 3.251 122.334 119.300 -0.363 0.000 2.693 107 C HA -0.263 3.918 4.460 -0.465 0.000 0.393 107 C C -0.109 174.276 174.990 -1.008 0.000 1.348 107 C CA 1.182 59.892 59.018 -0.513 0.000 1.508 107 C CB -0.824 26.761 27.740 -0.257 0.000 2.295 107 C HN 0.435 8.594 8.230 -0.117 0.000 0.605 108 D N 6.929 126.707 120.400 -1.036 0.000 2.349 108 D HA -0.142 3.417 4.640 -1.802 0.000 0.266 108 D C -0.128 175.815 176.300 -0.596 0.000 1.293 108 D CA 1.052 54.419 54.000 -1.055 0.000 0.926 108 D CB 0.065 40.513 40.800 -0.587 0.000 1.090 108 D HN 0.124 8.036 8.370 -0.765 0.000 0.502 109 E N 3.680 123.563 120.200 -0.529 0.000 1.852 109 E HA -0.049 4.187 4.350 -0.190 0.000 0.276 109 E C -0.775 175.759 176.600 -0.110 0.000 1.163 109 E CA -0.570 55.709 56.400 -0.202 0.000 1.117 109 E CB -1.361 28.303 29.700 -0.060 0.000 1.124 109 E HN 0.072 7.947 8.360 -0.808 0.000 0.458 110 D N 0.502 120.827 120.400 -0.125 0.000 2.778 110 D HA -0.229 4.364 4.640 -0.077 0.000 0.246 110 D C -0.890 175.383 176.300 -0.045 0.000 1.107 110 D CA 1.294 55.252 54.000 -0.070 0.000 0.732 110 D CB -0.996 39.784 40.800 -0.033 0.000 1.055 110 D HN -0.076 8.147 8.370 -0.169 0.046 0.429 111 E N -0.386 119.768 120.200 -0.076 0.000 2.700 111 E HA 0.125 4.488 4.350 0.022 0.000 0.253 111 E C -0.376 176.211 176.600 -0.022 0.000 1.175 111 E CA -0.192 56.196 56.400 -0.021 0.000 1.010 111 E CB 1.563 31.255 29.700 -0.014 0.000 1.284 111 E HN -0.195 8.080 8.360 -0.142 0.000 0.557 112 E N -0.139 120.062 120.200 0.002 0.000 2.313 112 E HA 0.150 4.491 4.350 -0.015 0.000 0.280 112 E C -0.499 176.107 176.600 0.011 0.000 0.898 112 E CA -0.168 56.232 56.400 -0.001 0.000 0.803 112 E CB 1.115 30.817 29.700 0.004 0.000 1.286 112 E HN 0.088 8.464 8.360 0.026 0.000 0.401 113 V N 1.709 121.625 119.914 0.003 0.000 2.915 113 V HA 0.426 4.559 4.120 0.022 0.000 0.364 113 V C -1.206 174.893 176.094 0.009 0.000 1.354 113 V CA -0.562 61.745 62.300 0.012 0.000 1.213 113 V CB -0.625 31.205 31.823 0.011 0.000 1.268 113 V HN 0.174 8.360 8.190 -0.008 0.000 0.557 114 N N 1.306 120.010 118.700 0.006 0.000 2.351 114 N HA 0.082 4.826 4.740 0.006 0.000 0.254 114 N C -0.618 174.895 175.510 0.006 0.000 1.241 114 N CA -0.363 52.689 53.050 0.004 0.000 0.883 114 N CB 0.751 39.238 38.487 -0.000 0.000 1.202 114 N HN 0.416 9.100 8.380 0.005 -0.301 0.512 115 S N 2.657 118.363 115.700 0.009 0.000 3.829 115 S HA -0.050 4.424 4.470 0.007 0.000 0.250 115 S C -0.271 174.334 174.600 0.007 0.000 1.263 115 S CA 0.756 58.961 58.200 0.009 0.000 0.955 115 S CB -2.388 60.819 63.200 0.012 0.000 1.611 115 S HN -0.111 8.111 8.310 0.011 0.094 0.483 116 E N 0.018 120.221 120.200 0.005 0.000 3.286 116 E HA -0.414 3.937 4.350 0.003 0.000 0.292 116 E C -0.479 176.124 176.600 0.005 0.000 0.928 116 E CA 1.663 58.066 56.400 0.004 0.000 0.982 116 E CB -1.382 28.321 29.700 0.004 0.000 1.500 116 E HN 0.403 8.720 8.360 0.004 0.045 0.441 117 T N -2.559 111.999 114.554 0.007 0.000 2.896 117 T HA -0.197 4.158 4.350 0.008 0.000 0.263 117 T C 0.519 175.223 174.700 0.007 0.000 1.050 117 T CA 3.233 65.338 62.100 0.008 0.000 1.140 117 T CB 0.125 69.000 68.868 0.011 0.000 0.877 117 T HN -0.075 8.105 8.240 0.007 0.065 0.457 118 A N 3.170 125.993 122.820 0.005 0.000 3.056 118 A HA 0.132 4.455 4.320 0.005 0.000 0.274 118 A C -0.970 176.615 177.584 0.002 0.000 1.661 118 A CA -0.401 51.638 52.037 0.004 0.000 1.363 118 A CB -1.162 17.840 19.000 0.003 0.000 1.139 118 A HN -0.044 8.109 8.150 0.005 0.000 0.598 119 S N 2.112 117.813 115.700 0.003 0.000 2.520 119 S HA 0.150 4.620 4.470 -0.000 0.000 0.324 119 S C -1.323 173.278 174.600 0.001 0.000 1.069 119 S CA -0.050 58.151 58.200 0.001 0.000 1.121 119 S CB 0.789 63.990 63.200 0.002 0.000 0.971 119 S HN -0.294 7.963 8.310 0.004 0.056 0.463 120 D N 4.045 124.445 120.400 -0.000 0.000 2.350 120 D HA 0.135 4.776 4.640 0.002 0.000 0.245 120 D C -0.848 175.451 176.300 -0.002 0.000 1.036 120 D CA 0.178 54.178 54.000 0.000 0.000 0.848 120 D CB 2.225 43.026 40.800 0.000 0.000 1.307 120 D HN 0.062 8.431 8.370 -0.001 0.000 0.469 121 D N 1.977 122.377 120.400 -0.001 0.000 2.819 121 D HA 0.175 4.812 4.640 -0.006 0.000 0.232 121 D C -1.179 175.121 176.300 0.000 0.000 1.160 121 D CA -0.403 53.596 54.000 -0.002 0.000 0.858 121 D CB 2.252 43.052 40.800 -0.001 0.000 1.610 121 D HN 0.071 8.442 8.370 0.002 0.000 0.481 122 E N 1.325 121.524 120.200 -0.003 0.000 2.299 122 E HA 0.312 4.668 4.350 0.009 0.000 0.265 122 E C -0.454 176.150 176.600 0.006 0.000 0.911 122 E CA -0.669 55.733 56.400 0.003 0.000 0.789 122 E CB 2.199 31.897 29.700 -0.003 0.000 1.246 122 E HN 0.114 8.469 8.360 -0.009 0.000 0.427 123 S N 1.253 116.967 115.700 0.023 0.000 4.120 123 S HA 0.077 4.563 4.470 0.026 0.000 0.196 123 S C 0.162 174.795 174.600 0.055 0.000 1.447 123 S CA -0.485 57.737 58.200 0.037 0.000 0.939 123 S CB -0.872 62.355 63.200 0.046 0.000 1.496 123 S HN 0.284 8.611 8.310 0.028 0.000 0.460 124 A N 3.693 126.517 122.820 0.007 0.000 2.386 124 A HA 0.012 4.296 4.320 -0.061 0.000 0.248 124 A C -0.765 176.821 177.584 0.002 0.000 1.082 124 A CA 0.301 52.302 52.037 -0.061 0.000 0.789 124 A CB 0.678 19.590 19.000 -0.145 0.000 1.025 124 A HN -0.592 7.504 8.150 -0.009 0.048 0.490 125 F N -1.516 118.435 119.950 0.001 0.000 2.422 125 F HA 0.343 4.870 4.527 0.001 0.000 0.333 125 F C -1.403 174.398 175.800 0.001 0.000 1.095 125 F CA -0.768 57.233 58.000 0.001 0.000 1.038 125 F CB 0.232 39.232 39.000 0.001 0.000 1.156 125 F HN -0.113 7.827 8.300 -0.600 0.000 0.483 126 V N 2.039 122.038 119.914 0.141 0.000 4.213 126 V HA -0.017 4.100 4.120 -0.005 0.000 0.179 126 V C -0.780 175.381 176.094 0.112 0.000 1.148 126 V CA -0.203 62.133 62.300 0.060 0.000 1.346 126 V CB 0.851 32.682 31.823 0.013 0.000 1.703 126 V HN 0.383 8.682 8.190 0.181 0.000 0.525 127 N N 1.760 120.509 118.700 0.081 0.000 2.417 127 N HA 0.036 4.820 4.740 0.073 0.000 0.274 127 N C -1.066 174.481 175.510 0.061 0.000 0.987 127 N CA -0.608 52.481 53.050 0.065 0.000 0.912 127 N CB 0.386 38.897 38.487 0.039 0.000 1.177 127 N HN -0.133 8.287 8.380 0.067 0.000 0.490 128 Q N 3.444 123.277 119.800 0.056 0.000 2.400 128 Q HA 0.206 4.567 4.340 0.034 0.000 0.255 128 Q C -1.301 174.713 176.000 0.023 0.000 1.008 128 Q CA -0.241 55.583 55.803 0.035 0.000 0.841 128 Q CB 0.626 29.377 28.738 0.023 0.000 1.220 128 Q HN 0.304 8.611 8.270 0.062 0.000 0.474 129 D N 3.558 123.969 120.400 0.019 0.000 3.154 129 D HA 0.032 4.680 4.640 0.014 0.000 0.278 129 D C 0.025 176.330 176.300 0.009 0.000 1.460 129 D CA -0.054 53.954 54.000 0.014 0.000 1.114 129 D CB 0.762 41.571 40.800 0.014 0.000 1.151 129 D HN 0.475 8.857 8.370 0.020 0.000 0.376 130 S N -1.081 114.624 115.700 0.009 0.000 3.587 130 S HA -0.224 4.250 4.470 0.006 0.000 0.337 130 S C -1.036 173.566 174.600 0.005 0.000 1.119 130 S CA 0.165 58.369 58.200 0.006 0.000 0.976 130 S CB 0.126 63.328 63.200 0.004 0.000 0.922 130 S HN -0.016 8.300 8.310 0.011 0.000 0.503 131 E N -0.495 119.708 120.200 0.006 0.000 2.344 131 E HA -0.055 4.297 4.350 0.004 0.000 0.270 131 E C -0.425 176.177 176.600 0.004 0.000 1.021 131 E CA 0.344 56.746 56.400 0.005 0.000 0.887 131 E CB 0.427 30.130 29.700 0.006 0.000 0.997 131 E HN -0.319 8.025 8.360 0.007 0.021 0.429 132 S N 1.522 117.224 115.700 0.003 0.000 2.599 132 S HA 0.243 4.715 4.470 0.003 0.000 0.287 132 S C -0.807 173.795 174.600 0.003 0.000 1.105 132 S CA -0.572 57.630 58.200 0.003 0.000 0.899 132 S CB 1.597 64.798 63.200 0.002 0.000 1.100 132 S HN 0.090 8.401 8.310 0.003 0.000 0.482 133 S N 1.442 117.144 115.700 0.003 0.000 2.651 133 S HA 0.133 4.605 4.470 0.003 0.000 0.291 133 S C -1.361 173.241 174.600 0.003 0.000 1.141 133 S CA -0.276 57.926 58.200 0.003 0.000 1.027 133 S CB 0.646 63.848 63.200 0.003 0.000 1.043 133 S HN 0.056 8.368 8.310 0.003 0.000 0.530 134 D N 1.744 122.147 120.400 0.003 0.000 2.780 134 D HA 0.227 4.869 4.640 0.003 0.000 0.242 134 D C -1.254 175.048 176.300 0.004 0.000 1.135 134 D CA -0.221 53.781 54.000 0.003 0.000 0.859 134 D CB 1.568 42.370 40.800 0.003 0.000 1.530 134 D HN 0.082 8.454 8.370 0.004 0.000 0.493 135 D N 1.577 121.980 120.400 0.005 0.000 2.272 135 D HA 0.072 4.716 4.640 0.007 0.000 0.247 135 D C -0.645 175.659 176.300 0.007 0.000 0.990 135 D CA -0.906 53.097 54.000 0.006 0.000 0.931 135 D CB 2.506 43.310 40.800 0.006 0.000 1.195 135 D HN -0.119 8.254 8.370 0.004 0.000 0.477 136 D N -2.006 118.400 120.400 0.010 0.000 2.178 136 D HA -0.158 4.488 4.640 0.009 0.000 0.202 136 D C 0.529 176.836 176.300 0.012 0.000 0.974 136 D CA 0.179 54.185 54.000 0.011 0.000 0.841 136 D CB 0.123 40.931 40.800 0.013 0.000 0.953 136 D HN 0.174 8.551 8.370 0.011 0.000 0.478 137 G N -0.592 108.216 108.800 0.013 0.000 2.981 137 G HA2 -0.243 3.820 3.960 0.008 0.000 0.199 137 G HA3 -0.243 3.724 3.960 0.013 0.000 0.199 137 G C -1.585 173.326 174.900 0.019 0.000 1.586 137 G CA -0.310 44.797 45.100 0.013 0.000 1.162 137 G HN -0.263 8.079 8.290 0.013 -0.043 0.538 138 L N -3.030 118.210 121.223 0.030 0.000 2.643 138 L HA 0.455 4.826 4.340 0.052 0.000 0.256 138 L C -1.573 175.333 176.870 0.061 0.000 0.931 138 L CA -0.334 54.536 54.840 0.050 0.000 0.895 138 L CB 1.831 43.922 42.059 0.052 0.000 1.430 138 L HN -0.432 7.884 8.230 0.027 -0.070 0.419 139 L N -0.246 121.028 121.223 0.085 0.000 3.333 139 L HA 0.146 4.517 4.340 0.051 0.000 0.299 139 L C -1.211 175.714 176.870 0.091 0.000 1.256 139 L CA 0.036 54.917 54.840 0.068 0.000 1.037 139 L CB 0.391 42.476 42.059 0.043 0.000 1.423 139 L HN 0.114 8.408 8.230 0.106 0.000 0.605 140 Y N 1.471 121.772 120.300 0.000 0.000 2.537 140 Y HA -0.146 4.404 4.550 0.000 0.000 0.339 140 Y C -1.317 174.583 175.900 0.000 0.000 1.066 140 Y CA 0.731 58.832 58.100 0.000 0.000 1.357 140 Y CB -0.315 38.145 38.460 0.000 0.000 1.175 140 Y HN -0.556 7.800 8.280 0.231 0.063 0.525 141 L N 9.060 130.088 121.223 -0.326 0.000 2.354 141 L HA 0.474 4.749 4.340 -0.108 0.000 0.269 141 L C -2.316 174.344 176.870 -0.350 0.000 1.005 141 L CA -3.832 50.871 54.840 -0.227 0.000 0.819 141 L CB 1.913 43.895 42.059 -0.129 0.000 1.311 141 L HN -0.024 7.948 8.230 -0.430 0.000 0.423 142 P HA -0.018 4.296 4.420 -0.177 0.000 0.269 142 P C -1.216 176.010 177.300 -0.124 0.000 1.263 142 P CA -0.062 62.953 63.100 -0.143 0.000 0.813 142 P CB 0.053 31.721 31.700 -0.054 0.000 0.868 143 D N 3.632 123.946 120.400 -0.143 0.000 2.081 143 D HA -0.228 4.348 4.640 -0.106 0.000 0.194 143 D C -0.463 175.799 176.300 -0.062 0.000 0.986 143 D CA 1.859 55.797 54.000 -0.102 0.000 0.837 143 D CB 0.233 40.974 40.800 -0.097 0.000 0.985 143 D HN 0.303 8.566 8.370 -0.179 0.000 0.448 144 L N -1.016 120.178 121.223 -0.048 0.000 2.313 144 L HA 0.163 4.486 4.340 -0.030 0.000 0.268 144 L C 0.381 177.237 176.870 -0.023 0.000 1.010 144 L CA -0.888 53.933 54.840 -0.031 0.000 0.814 144 L CB 1.238 43.283 42.059 -0.023 0.000 1.304 144 L HN -0.310 7.889 8.230 -0.052 0.000 0.441 145 E N 2.104 122.294 120.200 -0.017 0.000 2.053 145 E HA -0.104 4.239 4.350 -0.011 0.000 0.297 145 E C -0.549 176.047 176.600 -0.007 0.000 1.173 145 E CA -0.519 55.875 56.400 -0.011 0.000 1.219 145 E CB -1.429 28.265 29.700 -0.009 0.000 1.103 145 E HN 0.215 8.565 8.360 -0.016 0.000 0.476 146 K N 4.103 124.499 120.400 -0.006 0.000 2.167 146 K HA -0.133 4.185 4.320 -0.002 0.000 0.275 146 K C -1.164 175.437 176.600 0.001 0.000 1.103 146 K CA -0.399 55.887 56.287 -0.002 0.000 0.963 146 K CB -1.230 31.270 32.500 0.001 0.000 1.243 146 K HN -0.179 8.025 8.250 -0.008 0.041 0.407 147 A N 4.683 127.503 122.820 0.001 0.000 2.380 147 A HA 0.388 4.710 4.320 0.003 0.000 0.315 147 A C -1.265 176.320 177.584 0.002 0.000 1.101 147 A CA -0.929 51.109 52.037 0.002 0.000 0.771 147 A CB 2.568 21.568 19.000 0.001 0.000 1.287 147 A HN -0.220 7.930 8.150 -0.001 0.000 0.436 148 R N 0.396 120.897 120.500 0.003 0.000 2.210 148 R HA 0.071 4.413 4.340 0.003 0.000 0.338 148 R C -0.454 175.847 176.300 0.002 0.000 1.062 148 R CA -0.191 55.910 56.100 0.003 0.000 0.902 148 R CB -0.488 29.814 30.300 0.003 0.000 1.050 148 R HN 0.175 8.447 8.270 0.003 0.000 0.461 149 N N 3.141 121.842 118.700 0.001 0.000 2.495 149 N HA 0.063 4.803 4.740 0.001 0.000 0.280 149 N C -0.154 175.356 175.510 0.001 0.000 1.168 149 N CA -0.053 52.997 53.050 0.001 0.000 0.978 149 N CB 0.867 39.355 38.487 0.000 0.000 1.191 149 N HN 0.223 8.604 8.380 0.001 0.000 0.497 150 K N 0.000 120.400 120.400 0.001 0.000 2.780 150 K HA 0.000 4.321 4.320 0.001 0.000 0.191 150 K CA 0.000 56.288 56.287 0.001 0.000 0.838 150 K CB 0.000 32.501 32.500 0.001 0.000 1.064 150 K HN 0.000 8.250 8.250 0.001 0.000 0.543