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 1f3y_3_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMDSPP EGYRRNVGIC LMNNDKKIFA ASRLDIPDAW QMPQGGIDEG DATA SEQUENCE EDPRNAAIRE LREETGVTSA EVIAEVPYWL TYDFPPKVRE KLNIQWGSDW DATA SEQUENCE KGQAQKWFLF KFTGQDQEIN LLGDGSEKPE FGEWSWVTPE QLIDLTVEFK DATA SEQUENCE KPVYKEVLSV FAPHL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 P HA -0.092 4.307 4.420 -0.036 0.000 0.262 2 P C -0.874 176.404 177.300 -0.036 0.000 1.182 2 P CA 0.013 63.090 63.100 -0.038 0.000 0.761 2 P CB 0.479 32.149 31.700 -0.049 0.000 0.795 3 L N 2.401 123.613 121.223 -0.018 0.000 2.149 3 L HA -0.369 4.002 4.340 0.052 0.000 0.464 3 L C 0.425 177.266 176.870 -0.047 0.000 1.003 3 L CA 0.205 55.047 54.840 0.002 0.000 1.247 3 L CB 0.678 42.740 42.059 0.005 0.000 1.117 3 L HN -0.037 8.184 8.230 -0.014 0.000 0.567 4 G N 2.353 111.131 108.800 -0.036 0.000 2.417 4 G HA2 -0.045 3.855 3.960 -0.101 0.000 0.212 4 G HA3 -0.045 3.881 3.960 -0.057 0.000 0.212 4 G C -0.874 173.889 174.900 -0.228 0.000 1.187 4 G CA -0.114 44.928 45.100 -0.096 0.000 0.804 4 G HN 0.433 8.736 8.290 0.021 0.000 0.534 5 S N -0.045 115.544 115.700 -0.185 0.000 3.394 5 S HA -0.485 4.251 4.470 -0.075 -0.311 0.490 5 S C -0.529 173.861 174.600 -0.349 0.000 0.702 5 S CA 0.255 58.285 58.200 -0.284 0.000 1.358 5 S CB -0.691 62.157 63.200 -0.587 0.000 1.128 5 S HN -0.538 7.731 8.310 -0.067 0.000 0.775 6 M N 1.821 121.350 119.600 -0.119 0.000 2.359 6 M HA 0.248 4.679 4.480 -0.080 0.000 0.322 6 M C 0.761 177.161 176.300 0.167 0.000 1.166 6 M CA -2.399 52.869 55.300 -0.054 0.000 1.067 6 M CB 0.837 33.347 32.600 -0.150 0.000 1.523 6 M HN -0.533 7.713 8.290 -0.074 0.000 0.467 7 D N 1.814 122.332 120.400 0.197 0.000 2.084 7 D HA -0.233 4.675 4.640 0.446 0.000 0.196 7 D C 0.337 176.788 176.300 0.252 0.000 0.985 7 D CA 3.434 57.611 54.000 0.295 0.000 0.826 7 D CB 0.658 41.574 40.800 0.193 0.000 0.978 7 D HN 0.530 8.971 8.370 0.118 0.000 0.456 8 S N -1.393 114.333 115.700 0.042 0.000 2.578 8 S HA 0.229 4.620 4.470 -0.131 0.000 0.283 8 S C -1.708 172.714 174.600 -0.297 0.000 1.195 8 S CA -2.652 55.476 58.200 -0.119 0.000 1.050 8 S CB 0.900 64.050 63.200 -0.083 0.000 1.012 8 S HN -0.528 7.796 8.310 0.022 0.000 0.511 9 P HA 0.264 4.405 4.420 -0.465 0.000 0.276 9 P C -2.153 174.979 177.300 -0.279 0.000 1.264 9 P CA -1.079 61.721 63.100 -0.500 0.000 0.769 9 P CB -0.615 30.666 31.700 -0.698 0.000 0.840 10 P HA 0.093 4.413 4.420 -0.166 0.000 0.277 10 P C -0.872 176.473 177.300 0.075 0.000 1.271 10 P CA -1.491 61.484 63.100 -0.208 0.000 0.795 10 P CB 0.919 32.249 31.700 -0.618 0.000 1.101 11 E N -0.434 119.835 120.200 0.116 0.000 2.558 11 E HA -0.357 4.015 4.350 0.037 0.000 0.255 11 E C 0.735 177.469 176.600 0.223 0.000 0.968 11 E CA 1.679 58.152 56.400 0.121 0.000 0.939 11 E CB -0.332 29.411 29.700 0.071 0.000 0.921 11 E HN 0.164 8.554 8.360 0.051 0.000 0.477 12 G N 2.202 111.067 108.800 0.109 0.000 2.296 12 G HA2 -0.398 3.648 3.960 0.143 0.000 0.282 12 G HA3 -0.398 3.586 3.960 0.122 0.049 0.282 12 G C -0.687 174.405 174.900 0.321 0.000 1.014 12 G CA 1.122 46.355 45.100 0.221 0.000 0.812 12 G HN 0.604 8.890 8.290 -0.006 0.000 0.508 13 Y N -0.296 120.091 120.300 0.144 0.000 2.933 13 Y HA -0.092 4.391 4.550 -0.111 0.000 0.380 13 Y C -0.498 175.344 175.900 -0.098 0.000 1.056 13 Y CA -0.774 57.304 58.100 -0.037 0.000 1.704 13 Y CB -1.575 36.837 38.460 -0.081 0.000 1.558 13 Y HN -0.496 7.977 8.280 0.385 0.038 0.501 14 R N 0.138 120.606 120.500 -0.054 0.000 3.349 14 R HA -0.513 3.380 4.340 -0.745 0.000 0.642 14 R C -1.124 175.179 176.300 0.006 0.000 0.241 14 R CA 2.051 57.927 56.100 -0.373 0.000 1.971 14 R CB 0.181 30.037 30.300 -0.739 0.000 0.807 14 R HN -0.634 7.603 8.270 0.091 0.087 0.642 15 R N 0.121 120.630 120.500 0.015 0.000 2.943 15 R HA 0.149 4.821 4.340 0.279 -0.165 0.276 15 R C -2.239 174.227 176.300 0.277 0.000 1.076 15 R CA -0.132 56.087 56.100 0.199 0.000 0.899 15 R CB 0.763 31.147 30.300 0.141 0.000 1.424 15 R HN 0.387 8.604 8.270 -0.089 0.000 0.344 16 N N 4.296 123.189 118.700 0.320 0.000 3.038 16 N HA 0.436 5.438 4.740 0.198 -0.142 0.307 16 N C -2.231 173.375 175.510 0.159 0.000 1.441 16 N CA -1.173 52.004 53.050 0.211 0.000 0.772 16 N CB 4.376 42.946 38.487 0.138 0.000 1.651 16 N HN 0.542 9.045 8.380 0.387 0.108 0.593 17 V N -7.341 112.588 119.914 0.026 0.000 3.181 17 V HA 0.941 5.133 4.120 -0.158 -0.167 0.308 17 V C -1.875 173.968 176.094 -0.418 0.000 1.214 17 V CA -3.251 58.977 62.300 -0.120 0.000 1.053 17 V CB 4.343 36.190 31.823 0.039 0.000 1.069 17 V HN 1.034 9.104 8.190 0.029 0.137 0.441 18 G N -1.417 106.842 108.800 -0.901 0.000 2.605 18 G HA2 0.847 4.118 3.960 -1.295 0.000 0.296 18 G HA3 0.847 2.140 3.960 -4.446 0.000 0.296 18 G C -2.456 171.813 174.900 -1.052 0.000 1.304 18 G CA -1.780 42.164 45.100 -1.927 0.000 0.941 18 G HN 0.370 8.178 8.290 -0.633 0.103 0.475 19 I N -0.487 119.588 120.570 -0.825 0.000 2.439 19 I HA 0.314 4.481 4.170 -0.190 -0.111 0.285 19 I C -1.119 175.127 176.117 0.215 0.000 1.021 19 I CA -0.630 60.588 61.300 -0.138 0.000 1.091 19 I CB 3.479 41.523 38.000 0.075 0.000 1.242 19 I HN 0.697 8.141 8.210 -1.109 0.101 0.439 20 C N 8.436 127.850 119.300 0.189 0.000 2.223 20 C HA 0.253 4.901 4.460 0.314 0.000 0.324 20 C C -2.166 172.858 174.990 0.056 0.000 1.196 20 C CA -1.376 57.785 59.018 0.239 0.000 1.628 20 C CB 1.184 29.176 27.740 0.421 0.000 2.229 20 C HN 1.098 9.167 8.230 -0.083 0.112 0.486 21 L N 9.940 131.289 121.223 0.210 0.000 2.287 21 L HA 0.990 5.702 4.340 0.237 -0.230 0.287 21 L C -2.048 175.055 176.870 0.387 0.000 1.022 21 L CA -1.245 53.767 54.840 0.288 0.000 0.814 21 L CB 3.155 45.402 42.059 0.312 0.000 1.217 21 L HN 0.317 8.712 8.230 0.275 0.000 0.420 22 M N 4.832 124.620 119.600 0.313 0.000 2.724 22 M HA 0.982 5.891 4.480 0.433 -0.169 0.310 22 M C -1.438 174.991 176.300 0.215 0.000 1.217 22 M CA -2.748 52.732 55.300 0.300 0.000 0.894 22 M CB 2.975 35.673 32.600 0.165 0.000 1.719 22 M HN 1.112 9.543 8.290 0.234 0.000 0.479 23 N N -0.172 118.569 118.700 0.068 0.000 2.476 23 N HA 0.317 5.006 4.740 -0.084 0.000 0.276 23 N C 0.824 176.308 175.510 -0.044 0.000 1.204 23 N CA -0.974 52.005 53.050 -0.119 0.000 0.974 23 N CB 2.152 40.386 38.487 -0.422 0.000 1.204 23 N HN 0.308 8.654 8.380 0.117 0.104 0.543 24 N N -0.717 117.948 118.700 -0.058 0.000 2.651 24 N HA -0.249 4.486 4.740 -0.009 0.000 0.193 24 N C -0.362 175.131 175.510 -0.029 0.000 1.149 24 N CA 2.090 55.121 53.050 -0.031 0.000 0.933 24 N CB -0.625 37.842 38.487 -0.034 0.000 0.974 24 N HN 0.627 8.956 8.380 -0.086 0.000 0.448 25 D N -2.272 118.101 120.400 -0.045 0.000 2.369 25 D HA 0.037 4.665 4.640 -0.020 0.000 0.211 25 D C -0.479 175.823 176.300 0.004 0.000 1.077 25 D CA 0.256 54.240 54.000 -0.027 0.000 0.842 25 D CB 0.147 40.919 40.800 -0.047 0.000 0.947 25 D HN -0.327 7.882 8.370 -0.075 0.116 0.509 26 K N -5.582 114.829 120.400 0.020 0.000 3.339 26 K HA -0.468 3.886 4.320 0.057 0.000 0.299 26 K C -1.813 174.830 176.600 0.072 0.000 1.270 26 K CA 1.492 57.808 56.287 0.047 0.000 0.875 26 K CB -2.791 29.733 32.500 0.039 0.000 1.298 26 K HN 0.316 8.389 8.250 0.011 0.183 0.485 27 K N -2.241 118.211 120.400 0.086 0.000 2.118 27 K HA 0.059 4.451 4.320 0.120 0.000 0.267 27 K C -0.785 175.974 176.600 0.265 0.000 0.991 27 K CA -0.935 55.443 56.287 0.151 0.000 0.916 27 K CB 1.438 34.033 32.500 0.158 0.000 1.041 27 K HN -0.783 7.459 8.250 0.050 0.037 0.455 28 I N 0.457 121.176 120.570 0.250 0.000 2.392 28 I HA 0.263 4.751 4.170 0.317 -0.128 0.295 28 I C -0.609 175.677 176.117 0.282 0.000 0.985 28 I CA -2.683 58.775 61.300 0.264 0.000 1.221 28 I CB -0.070 38.010 38.000 0.133 0.000 1.366 28 I HN 1.202 9.391 8.210 0.176 0.127 0.467 29 F N 7.935 127.939 119.950 0.090 0.000 2.429 29 F HA 0.295 4.599 4.527 -0.629 -0.154 0.348 29 F C -1.691 173.995 175.800 -0.189 0.000 1.109 29 F CA -0.769 57.021 58.000 -0.349 0.000 1.232 29 F CB 2.008 40.643 39.000 -0.608 0.000 1.157 29 F HN 0.692 9.141 8.300 0.427 0.108 0.564 30 A N 4.995 127.168 122.820 -1.079 0.000 2.556 30 A HA 0.490 4.667 4.320 -0.432 -0.116 0.294 30 A C -2.796 174.515 177.584 -0.454 0.000 1.091 30 A CA -1.311 50.409 52.037 -0.528 0.000 0.704 30 A CB 4.180 23.138 19.000 -0.070 0.000 1.300 30 A HN 0.756 8.019 8.150 -1.327 0.091 0.406 31 A N -0.736 121.933 122.820 -0.252 0.000 2.488 31 A HA 0.953 5.261 4.320 -0.319 -0.179 0.298 31 A C -2.036 175.229 177.584 -0.532 0.000 1.044 31 A CA -1.235 50.508 52.037 -0.489 0.000 0.693 31 A CB 3.601 21.965 19.000 -1.060 0.000 1.272 31 A HN 0.877 8.893 8.150 -0.153 0.043 0.402 32 S N 2.308 117.516 115.700 -0.820 0.000 2.578 32 S HA 0.996 5.399 4.470 -0.552 -0.264 0.283 32 S C 0.366 174.855 174.600 -0.185 0.000 1.195 32 S CA -2.304 55.479 58.200 -0.694 0.000 1.050 32 S CB 2.722 65.230 63.200 -1.153 0.000 1.012 32 S HN 1.151 8.804 8.310 -0.897 0.119 0.511 33 R N 2.709 123.163 120.500 -0.077 0.000 2.449 33 R HA -0.036 4.373 4.340 0.115 0.000 0.296 33 R C 1.260 177.538 176.300 -0.035 0.000 1.047 33 R CA -0.021 56.092 56.100 0.021 0.000 1.018 33 R CB 0.382 30.698 30.300 0.026 0.000 0.962 33 R HN -0.151 8.048 8.270 -0.118 0.000 0.428 34 L N 4.974 126.187 121.223 -0.016 0.000 4.718 34 L HA -0.291 4.024 4.340 -0.042 0.000 0.248 34 L C -1.321 175.529 176.870 -0.034 0.000 1.569 34 L CA 1.576 56.398 54.840 -0.031 0.000 0.972 34 L CB -2.413 39.631 42.059 -0.025 0.000 1.444 34 L HN 0.561 8.794 8.230 0.005 0.000 0.429 35 D N -1.336 119.038 120.400 -0.042 0.000 1.675 35 D HA 0.032 4.654 4.640 -0.031 0.000 0.756 35 D C -1.122 175.157 176.300 -0.036 0.000 0.603 35 D CA 1.030 55.010 54.000 -0.033 0.000 1.278 35 D CB 2.584 43.369 40.800 -0.026 0.000 1.227 35 D HN 0.439 8.683 8.370 -0.057 0.092 0.412 36 I N 1.739 122.279 120.570 -0.049 0.000 2.382 36 I HA 0.461 4.613 4.170 -0.031 0.000 0.285 36 I C -0.780 175.274 176.117 -0.105 0.000 1.007 36 I CA -3.976 57.295 61.300 -0.049 0.000 1.142 36 I CB 0.279 38.267 38.000 -0.021 0.000 1.289 36 I HN 0.131 8.186 8.210 -0.057 0.121 0.453 37 P HA 0.175 4.483 4.420 -0.186 0.000 0.227 37 P C -0.610 176.656 177.300 -0.057 0.000 1.161 37 P CA 1.248 64.287 63.100 -0.102 0.000 0.788 37 P CB 0.632 32.314 31.700 -0.030 0.000 0.822 38 D N -2.767 117.633 120.400 0.001 0.000 2.360 38 D HA -0.009 4.758 4.640 0.211 0.000 0.210 38 D C -0.969 175.402 176.300 0.119 0.000 1.047 38 D CA 0.152 54.215 54.000 0.105 0.000 0.854 38 D CB -0.091 40.757 40.800 0.079 0.000 0.936 38 D HN 0.119 8.445 8.370 -0.011 0.038 0.514 39 A N 0.393 123.205 122.820 -0.013 0.000 2.391 39 A HA 0.108 4.485 4.320 0.096 0.000 0.316 39 A C -1.791 175.741 177.584 -0.088 0.000 1.381 39 A CA -0.351 51.695 52.037 0.015 0.000 0.998 39 A CB -0.217 18.799 19.000 0.026 0.000 1.147 39 A HN -0.954 6.990 8.150 -0.077 0.159 0.545 40 W N 3.483 124.791 121.300 0.014 0.000 2.551 40 W HA 0.171 4.957 4.660 -0.029 -0.144 0.330 40 W C -0.946 175.603 176.519 0.050 0.000 1.063 40 W CA -0.698 56.642 57.345 -0.009 0.000 1.222 40 W CB 2.878 32.312 29.460 -0.044 0.000 1.349 40 W HN 0.263 8.634 8.180 0.318 0.000 0.536 41 Q N -1.910 118.048 119.800 0.263 0.000 2.575 41 Q HA 0.324 5.058 4.340 0.657 0.000 0.290 41 Q C -1.365 174.716 176.000 0.135 0.000 0.963 41 Q CA -0.646 55.380 55.803 0.372 0.000 0.783 41 Q CB 3.668 32.649 28.738 0.405 0.000 1.467 41 Q HN 0.890 9.197 8.270 0.139 0.046 0.402 42 M N 0.566 120.306 119.600 0.233 0.000 2.409 42 M HA 0.394 4.859 4.480 -0.026 0.000 0.329 42 M C -1.555 174.885 176.300 0.232 0.000 1.180 42 M CA -2.040 53.342 55.300 0.136 0.000 1.053 42 M CB 1.266 33.961 32.600 0.158 0.000 1.586 42 M HN -0.397 8.152 8.290 0.432 0.000 0.461 43 P HA -0.031 4.784 4.420 0.481 -0.107 0.269 43 P C -0.940 176.371 177.300 0.019 0.000 1.205 43 P CA 0.097 63.343 63.100 0.243 0.000 0.780 43 P CB 0.331 32.179 31.700 0.246 0.000 0.858 44 Q N -2.660 117.174 119.800 0.057 0.000 2.975 44 Q HA -0.006 4.198 4.340 -0.296 -0.042 0.324 44 Q C -1.998 174.006 176.000 0.006 0.000 0.830 44 Q CA -0.053 55.672 55.803 -0.130 0.000 0.818 44 Q CB 2.610 31.247 28.738 -0.169 0.000 1.440 44 Q HN 0.098 8.769 8.270 0.208 -0.276 0.475 45 G N -2.820 105.974 108.800 -0.010 0.000 2.358 45 G HA2 -0.010 3.992 3.960 0.069 0.000 0.301 45 G HA3 -0.010 3.975 3.960 0.041 0.000 0.301 45 G C -2.266 172.668 174.900 0.057 0.000 1.539 45 G CA 0.468 45.594 45.100 0.043 0.000 0.893 45 G HN 0.839 8.980 8.290 -0.071 0.107 0.636 46 G N -0.235 108.614 108.800 0.081 0.000 2.380 46 G HA2 0.261 4.372 3.960 0.121 0.000 0.262 46 G HA3 0.261 4.279 3.960 0.098 0.000 0.262 46 G C 0.162 175.127 174.900 0.110 0.000 1.243 46 G CA -0.585 44.576 45.100 0.103 0.000 0.865 46 G HN 0.203 8.540 8.290 0.079 0.000 0.513 47 I N 5.122 125.784 120.570 0.153 0.000 2.754 47 I HA -0.272 3.969 4.170 0.118 0.000 0.285 47 I C 0.219 176.418 176.117 0.137 0.000 1.166 47 I CA 1.045 62.439 61.300 0.156 0.000 1.417 47 I CB 0.457 38.603 38.000 0.244 0.000 1.382 47 I HN -0.324 8.003 8.210 0.194 0.000 0.588 48 D N 4.809 125.274 120.400 0.108 0.000 2.314 48 D HA -0.062 4.635 4.640 0.094 0.000 0.252 48 D C 1.560 177.921 176.300 0.101 0.000 1.295 48 D CA -0.119 53.937 54.000 0.093 0.000 0.995 48 D CB 0.272 41.113 40.800 0.068 0.000 1.125 48 D HN 0.025 8.453 8.370 0.095 0.000 0.537 49 E N -0.179 120.071 120.200 0.083 0.000 1.995 49 E HA -0.301 4.099 4.350 0.083 0.000 0.207 49 E C 1.014 177.656 176.600 0.070 0.000 1.016 49 E CA 2.101 58.545 56.400 0.073 0.000 0.865 49 E CB -0.293 29.439 29.700 0.054 0.000 0.797 49 E HN 0.307 8.711 8.360 0.073 0.000 0.491 50 G N 0.250 109.085 108.800 0.058 0.000 4.420 50 G HA2 0.130 4.129 3.960 0.065 0.000 0.299 50 G HA3 0.130 4.117 3.960 0.045 0.000 0.299 50 G C -1.767 173.172 174.900 0.065 0.000 1.343 50 G CA -0.675 44.460 45.100 0.058 0.000 1.272 50 G HN -0.123 8.198 8.290 0.051 0.000 0.610 51 E N 0.093 120.343 120.200 0.083 0.000 2.244 51 E HA 0.178 4.564 4.350 0.060 0.000 0.266 51 E C -0.975 175.692 176.600 0.112 0.000 0.914 51 E CA -1.066 55.381 56.400 0.078 0.000 0.794 51 E CB 2.622 32.360 29.700 0.064 0.000 1.210 51 E HN -0.709 7.646 8.360 0.097 0.063 0.414 52 D N 3.246 123.698 120.400 0.087 0.000 2.357 52 D HA 0.141 4.880 4.640 0.165 0.000 0.242 52 D C -0.341 176.027 176.300 0.114 0.000 1.153 52 D CA -1.017 53.049 54.000 0.111 0.000 0.918 52 D CB 0.598 41.431 40.800 0.055 0.000 1.181 52 D HN 0.103 8.506 8.370 0.055 0.000 0.435 53 P HA -0.159 4.364 4.420 0.172 0.000 0.214 53 P C 1.114 178.372 177.300 -0.069 0.000 1.162 53 P CA 2.203 65.405 63.100 0.169 0.000 0.871 53 P CB 0.506 32.326 31.700 0.200 0.000 0.783 54 R N -2.357 117.881 120.500 -0.438 0.000 2.112 54 R HA -0.508 1.991 4.340 -3.068 0.000 0.242 54 R C 1.423 177.377 176.300 -0.576 0.000 1.137 54 R CA 4.691 59.966 56.100 -1.374 0.000 0.944 54 R CB -0.690 29.050 30.300 -0.933 0.000 0.857 54 R HN 0.494 8.753 8.270 -0.019 0.000 0.435 55 N N -1.521 117.001 118.700 -0.296 0.000 2.061 55 N HA -0.310 4.298 4.740 -0.221 0.000 0.193 55 N C 1.934 177.364 175.510 -0.134 0.000 1.030 55 N CA 3.031 55.969 53.050 -0.186 0.000 0.856 55 N CB -1.174 37.251 38.487 -0.103 0.000 1.023 55 N HN -0.052 8.190 8.380 -0.229 0.000 0.424 56 A N 0.483 123.253 122.820 -0.083 0.000 1.902 56 A HA -0.266 4.088 4.320 -0.017 -0.044 0.217 56 A C 1.875 179.435 177.584 -0.039 0.000 1.181 56 A CA 2.953 54.974 52.037 -0.028 0.000 0.623 56 A CB -0.721 18.299 19.000 0.033 0.000 0.818 56 A HN -0.563 7.472 8.150 -0.072 0.072 0.443 57 A N -0.290 122.483 122.820 -0.079 0.000 1.841 57 A HA -0.406 3.913 4.320 -0.000 0.000 0.216 57 A C 1.979 179.595 177.584 0.054 0.000 1.199 57 A CA 3.109 55.141 52.037 -0.008 0.000 0.621 57 A CB -0.508 18.498 19.000 0.010 0.000 0.835 57 A HN 0.488 8.341 8.150 -0.150 0.207 0.445 58 I N -1.383 119.153 120.570 -0.057 0.000 2.163 58 I HA -0.536 3.575 4.170 -0.099 0.000 0.243 58 I C 2.345 178.401 176.117 -0.101 0.000 1.085 58 I CA 4.162 65.359 61.300 -0.173 0.000 1.347 58 I CB -0.519 37.221 38.000 -0.434 0.000 1.044 58 I HN 0.559 8.541 8.210 -0.187 0.116 0.408 59 R N -0.956 119.490 120.500 -0.091 0.000 2.075 59 R HA -0.394 3.905 4.340 -0.068 0.000 0.230 59 R C 2.303 178.594 176.300 -0.015 0.000 1.140 59 R CA 3.840 59.906 56.100 -0.056 0.000 0.928 59 R CB -0.389 29.882 30.300 -0.048 0.000 0.834 59 R HN 0.471 8.553 8.270 -0.111 0.121 0.429 60 E N -0.434 119.767 120.200 0.002 0.000 2.108 60 E HA -0.395 3.970 4.350 0.025 0.000 0.203 60 E C 2.644 179.281 176.600 0.062 0.000 1.022 60 E CA 3.065 59.483 56.400 0.029 0.000 0.823 60 E CB -0.678 29.039 29.700 0.029 0.000 0.744 60 E HN 0.102 8.343 8.360 -0.009 0.113 0.456 61 L N -0.858 120.409 121.223 0.074 0.000 2.013 61 L HA -0.367 4.071 4.340 0.164 0.000 0.212 61 L C 1.633 178.552 176.870 0.081 0.000 1.073 61 L CA 3.664 58.572 54.840 0.113 0.000 0.753 61 L CB -0.250 41.894 42.059 0.141 0.000 0.890 61 L HN 0.343 8.606 8.230 0.059 0.002 0.432 62 R N -1.118 119.398 120.500 0.027 0.000 2.075 62 R HA -0.413 4.025 4.340 0.005 -0.095 0.230 62 R C 2.356 178.673 176.300 0.029 0.000 1.140 62 R CA 3.668 59.773 56.100 0.009 0.000 0.928 62 R CB -0.294 29.989 30.300 -0.027 0.000 0.834 62 R HN -0.017 8.162 8.270 0.008 0.096 0.429 63 E N -2.536 117.676 120.200 0.021 0.000 2.273 63 E HA -0.363 3.994 4.350 0.013 0.000 0.198 63 E C 1.386 178.002 176.600 0.026 0.000 1.002 63 E CA 2.908 59.319 56.400 0.017 0.000 0.828 63 E CB -0.449 29.256 29.700 0.008 0.000 0.747 63 E HN -0.127 8.239 8.360 0.011 0.000 0.491 64 E N -5.190 115.048 120.200 0.064 0.000 2.244 64 E HA 0.130 4.603 4.350 -0.029 -0.141 0.196 64 E C 1.008 177.729 176.600 0.203 0.000 0.939 64 E CA 1.051 57.499 56.400 0.079 0.000 0.884 64 E CB 1.690 31.484 29.700 0.158 0.000 0.850 64 E HN -0.220 8.026 8.360 0.080 0.162 0.481 65 T N -6.714 107.969 114.554 0.215 0.000 3.058 65 T HA 0.303 4.894 4.350 0.289 -0.068 0.278 65 T C 0.924 175.666 174.700 0.070 0.000 0.974 65 T CA -1.178 61.041 62.100 0.199 0.000 0.893 65 T CB 1.207 70.164 68.868 0.149 0.000 1.138 65 T HN 0.396 8.544 8.240 0.157 0.187 0.529 66 G N 1.804 110.639 108.800 0.058 0.000 2.257 66 G HA2 -0.500 3.510 3.960 0.026 0.000 0.267 66 G HA3 -0.500 3.622 3.960 0.054 -0.130 0.267 66 G C -0.696 174.209 174.900 0.008 0.000 0.984 66 G CA 1.351 46.472 45.100 0.035 0.000 0.626 66 G HN 0.610 8.821 8.290 0.067 0.119 0.540 67 V N 1.696 121.603 119.914 -0.012 0.000 2.441 67 V HA -0.259 3.911 4.120 0.083 0.000 0.279 67 V C -0.348 175.704 176.094 -0.070 0.000 0.990 67 V CA 1.752 64.052 62.300 0.001 0.000 1.116 67 V CB -0.564 31.237 31.823 -0.036 0.000 0.977 67 V HN -0.214 7.821 8.190 -0.030 0.137 0.470 68 T N 2.850 117.318 114.554 -0.143 0.000 3.075 68 T HA 0.166 4.416 4.350 -0.166 0.000 0.251 68 T C 0.654 175.184 174.700 -0.283 0.000 0.979 68 T CA 0.232 62.222 62.100 -0.182 0.000 1.033 68 T CB 1.174 69.960 68.868 -0.135 0.000 1.104 68 T HN -0.229 7.918 8.240 -0.155 0.000 0.473 69 S N 3.915 119.374 115.700 -0.401 0.000 3.806 69 S HA -0.211 4.054 4.470 -0.342 0.000 0.218 69 S C -1.716 172.515 174.600 -0.615 0.000 1.146 69 S CA 1.189 59.085 58.200 -0.506 0.000 1.030 69 S CB -1.520 61.322 63.200 -0.596 0.000 1.617 69 S HN 0.043 8.129 8.310 -0.373 0.000 0.487 70 A N 1.896 124.493 122.820 -0.371 0.000 2.605 70 A HA 0.667 5.095 4.320 -0.235 -0.249 0.294 70 A C -1.856 175.600 177.584 -0.214 0.000 1.062 70 A CA -0.643 51.243 52.037 -0.252 0.000 0.682 70 A CB 3.789 22.708 19.000 -0.135 0.000 1.278 70 A HN 0.284 8.209 8.150 -0.314 0.036 0.410 71 E N 0.556 120.678 120.200 -0.131 0.000 2.256 71 E HA 0.380 4.599 4.350 -0.218 0.000 0.267 71 E C -1.281 175.293 176.600 -0.042 0.000 0.892 71 E CA -2.269 54.050 56.400 -0.135 0.000 0.775 71 E CB 3.142 32.786 29.700 -0.093 0.000 1.207 71 E HN 0.340 8.564 8.360 -0.068 0.096 0.420 72 V N 3.473 123.348 119.914 -0.065 0.000 2.508 72 V HA -0.082 4.547 4.120 0.565 -0.169 0.281 72 V C 0.155 176.287 176.094 0.063 0.000 1.041 72 V CA 1.073 63.475 62.300 0.171 0.000 1.016 72 V CB -0.279 31.630 31.823 0.142 0.000 0.984 72 V HN 0.658 8.751 8.190 -0.162 0.000 0.478 73 I N 6.655 127.229 120.570 0.006 0.000 4.035 73 I HA 0.171 4.307 4.170 -0.057 0.000 0.321 73 I C -0.741 175.151 176.117 -0.374 0.000 1.289 73 I CA 0.091 61.315 61.300 -0.126 0.000 1.236 73 I CB 0.721 38.649 38.000 -0.121 0.000 1.076 73 I HN 0.584 8.715 8.210 0.046 0.107 0.418 74 A N -2.434 120.140 122.820 -0.409 0.000 2.511 74 A HA 0.292 4.397 4.320 -0.358 0.000 0.293 74 A C -2.538 174.939 177.584 -0.179 0.000 1.098 74 A CA 0.046 51.769 52.037 -0.522 0.000 0.643 74 A CB 2.169 20.428 19.000 -1.234 0.000 1.302 74 A HN -0.481 7.523 8.150 -0.244 0.000 0.446 75 E N -2.934 117.300 120.200 0.057 0.000 2.380 75 E HA 0.067 4.543 4.350 0.209 0.000 0.281 75 E C -2.243 174.396 176.600 0.064 0.000 0.999 75 E CA -0.953 55.519 56.400 0.119 0.000 0.800 75 E CB 3.001 32.749 29.700 0.081 0.000 1.228 75 E HN 0.117 8.510 8.360 0.055 0.000 0.436 76 V N 2.239 122.066 119.914 -0.144 0.000 2.715 76 V HA 0.017 4.000 4.120 -0.229 0.000 0.299 76 V C -0.556 175.347 176.094 -0.319 0.000 1.054 76 V CA -0.084 62.059 62.300 -0.262 0.000 1.077 76 V CB 0.316 31.980 31.823 -0.265 0.000 0.972 76 V HN 0.216 8.256 8.190 -0.251 0.000 0.484 77 P HA -0.134 4.168 4.420 -0.198 0.000 0.208 77 P C -0.925 176.245 177.300 -0.216 0.000 1.200 77 P CA 1.779 64.675 63.100 -0.339 0.000 0.924 77 P CB 0.028 31.425 31.700 -0.504 0.000 0.774 78 Y N -5.136 115.163 120.300 -0.001 0.000 2.344 78 Y HA -0.054 4.623 4.550 0.212 0.000 0.330 78 Y C -0.030 175.913 175.900 0.071 0.000 1.330 78 Y CA -3.516 54.648 58.100 0.106 0.000 1.479 78 Y CB 0.033 38.554 38.460 0.102 0.000 1.428 78 Y HN -0.753 6.780 8.280 -1.245 0.000 0.544 79 W N -1.231 120.219 121.300 0.251 0.000 2.357 79 W HA 0.161 4.920 4.660 0.165 0.000 0.317 79 W C -0.396 176.195 176.519 0.120 0.000 1.101 79 W CA -0.674 56.764 57.345 0.155 0.000 1.380 79 W CB -0.197 29.313 29.460 0.083 0.000 1.266 79 W HN 0.857 9.374 8.180 0.750 0.113 0.419 80 L N 6.310 127.724 121.223 0.320 0.000 2.597 80 L HA -0.047 4.362 4.340 0.115 0.000 0.271 80 L C -0.007 177.012 176.870 0.248 0.000 1.157 80 L CA 0.869 55.856 54.840 0.244 0.000 0.928 80 L CB -1.262 40.973 42.059 0.292 0.000 1.216 80 L HN 0.418 8.825 8.230 0.295 0.000 0.481 81 T N 0.727 115.364 114.554 0.139 0.000 2.768 81 T HA 0.935 5.406 4.350 -0.209 -0.246 0.268 81 T C -1.203 173.543 174.700 0.077 0.000 0.969 81 T CA -3.088 59.005 62.100 -0.013 0.000 1.008 81 T CB 3.331 72.251 68.868 0.087 0.000 1.371 81 T HN -0.157 8.222 8.240 0.083 -0.089 0.587 82 Y N -4.428 115.954 120.300 0.137 0.000 2.577 82 Y HA 0.160 4.715 4.550 0.009 0.000 0.294 82 Y C -2.082 173.802 175.900 -0.026 0.000 1.120 82 Y CA -1.610 56.502 58.100 0.019 0.000 1.411 82 Y CB -0.835 37.602 38.460 -0.038 0.000 1.148 82 Y HN -0.514 7.549 8.280 -0.362 0.000 0.515 83 D N 0.468 120.938 120.400 0.116 0.000 2.357 83 D HA -0.050 4.687 4.640 0.161 0.000 0.242 83 D C -0.919 175.448 176.300 0.112 0.000 1.153 83 D CA -0.177 53.902 54.000 0.133 0.000 0.918 83 D CB 0.692 41.578 40.800 0.143 0.000 1.181 83 D HN -0.083 8.394 8.370 0.180 0.000 0.435 84 F N -0.435 119.557 119.950 0.069 0.000 2.450 84 F HA 0.280 4.874 4.527 0.112 0.000 0.328 84 F C -1.680 174.161 175.800 0.068 0.000 1.068 84 F CA -2.610 55.445 58.000 0.092 0.000 1.007 84 F CB 0.429 39.493 39.000 0.107 0.000 1.251 84 F HN -0.489 8.395 8.300 0.633 -0.203 0.492 85 P HA 0.353 4.844 4.420 0.119 0.000 0.293 85 P C -2.257 175.124 177.300 0.136 0.000 1.304 85 P CA -1.749 61.438 63.100 0.145 0.000 0.767 85 P CB -0.366 31.398 31.700 0.107 0.000 1.247 86 P HA -0.201 4.262 4.420 0.072 0.000 0.267 86 P C 0.501 177.845 177.300 0.074 0.000 1.201 86 P CA 0.995 64.139 63.100 0.074 0.000 0.775 86 P CB 0.421 32.154 31.700 0.056 0.000 0.854 87 K N -2.887 117.548 120.400 0.058 0.000 4.378 87 K HA -0.375 3.967 4.320 0.037 0.000 0.416 87 K C 0.396 177.027 176.600 0.052 0.000 0.469 87 K CA 2.548 58.864 56.287 0.048 0.000 1.807 87 K CB -1.351 31.177 32.500 0.045 0.000 0.965 87 K HN 0.501 8.783 8.250 0.052 0.000 0.530 88 V N -1.295 118.670 119.914 0.086 0.000 2.591 88 V HA -0.321 3.833 4.120 0.056 0.000 0.249 88 V C 1.469 177.590 176.094 0.045 0.000 1.053 88 V CA 2.896 65.255 62.300 0.098 0.000 1.068 88 V CB 0.112 32.077 31.823 0.236 0.000 0.689 88 V HN 0.047 8.166 8.190 0.104 0.134 0.462 89 R N 0.292 120.845 120.500 0.088 0.000 2.082 89 R HA -0.333 4.281 4.340 0.048 -0.246 0.228 89 R C 2.349 178.659 176.300 0.017 0.000 1.140 89 R CA 3.610 59.745 56.100 0.059 0.000 0.920 89 R CB -0.510 29.841 30.300 0.085 0.000 0.828 89 R HN -0.160 8.177 8.270 0.112 0.000 0.430 90 E N -4.239 115.978 120.200 0.029 0.000 2.401 90 E HA -0.261 4.109 4.350 0.034 0.000 0.199 90 E C 0.719 177.321 176.600 0.004 0.000 1.023 90 E CA 2.387 58.801 56.400 0.023 0.000 0.859 90 E CB -0.691 29.023 29.700 0.024 0.000 0.780 90 E HN 0.308 8.691 8.360 0.039 0.000 0.523 91 K N -4.083 116.307 120.400 -0.017 0.000 2.202 91 K HA -0.060 4.242 4.320 -0.031 0.000 0.201 91 K C 0.462 177.003 176.600 -0.098 0.000 1.051 91 K CA 1.073 57.335 56.287 -0.042 0.000 0.977 91 K CB 0.873 33.356 32.500 -0.029 0.000 0.792 91 K HN -0.624 7.437 8.250 -0.009 0.183 0.469 92 L N -2.104 119.026 121.223 -0.155 0.000 2.588 92 L HA 0.180 4.351 4.340 -0.282 0.000 0.194 92 L C 1.507 178.317 176.870 -0.099 0.000 1.070 92 L CA 1.861 56.533 54.840 -0.280 0.000 0.852 92 L CB 0.620 42.350 42.059 -0.549 0.000 1.199 92 L HN 0.355 8.312 8.230 -0.134 0.192 0.486 93 N N 0.700 119.353 118.700 -0.078 0.000 2.192 93 N HA -0.345 4.529 4.740 0.223 0.000 0.188 93 N C 1.899 177.602 175.510 0.323 0.000 1.013 93 N CA 3.581 56.706 53.050 0.126 0.000 0.863 93 N CB 0.102 38.591 38.487 0.003 0.000 0.990 93 N HN -0.174 8.011 8.380 -0.225 0.060 0.430 94 I N -3.845 116.846 120.570 0.202 0.000 3.603 94 I HA 0.068 4.585 4.170 0.283 -0.178 0.297 94 I C 1.051 177.294 176.117 0.209 0.000 1.269 94 I CA -0.820 60.607 61.300 0.212 0.000 1.361 94 I CB 0.228 38.290 38.000 0.103 0.000 1.063 94 I HN -0.239 8.006 8.210 0.095 0.022 0.448 95 Q N 0.480 120.342 119.800 0.104 0.000 2.541 95 Q HA -0.180 4.150 4.340 -0.017 0.000 0.215 95 Q C 0.808 176.757 176.000 -0.084 0.000 0.977 95 Q CA 2.185 57.954 55.803 -0.057 0.000 0.934 95 Q CB -0.458 28.145 28.738 -0.225 0.000 0.988 95 Q HN -0.313 7.806 8.270 0.081 0.200 0.521 96 W N -2.209 119.100 121.300 0.015 0.000 3.434 96 W HA 0.053 4.667 4.660 -0.077 0.000 0.297 96 W C -1.066 175.619 176.519 0.277 0.000 1.295 96 W CA -0.679 56.664 57.345 -0.004 0.000 1.731 96 W CB -1.182 28.048 29.460 -0.384 0.000 1.070 96 W HN -0.556 7.860 8.180 0.542 0.089 0.726 97 G N -1.361 107.668 108.800 0.382 0.000 3.413 97 G HA2 -0.474 3.593 3.960 0.179 0.000 0.556 97 G HA3 -0.474 3.646 3.960 0.266 0.000 0.556 97 G C -1.633 173.464 174.900 0.328 0.000 0.870 97 G CA 0.189 45.468 45.100 0.297 0.000 0.729 97 G HN -0.748 7.586 8.290 0.260 0.112 0.428 98 S N 1.532 117.315 115.700 0.138 0.000 3.983 98 S HA -0.365 4.090 4.470 -0.024 0.000 0.638 98 S C 0.153 174.724 174.600 -0.049 0.000 1.663 98 S CA 0.046 58.231 58.200 -0.024 0.000 1.838 98 S CB 0.006 63.101 63.200 -0.175 0.000 0.328 98 S HN -0.179 8.202 8.310 0.118 0.000 1.784 99 D N -0.574 119.707 120.400 -0.199 0.000 2.330 99 D HA -0.304 4.301 4.640 -0.059 0.000 0.228 99 D C 0.520 176.819 176.300 -0.002 0.000 1.136 99 D CA 2.160 56.073 54.000 -0.145 0.000 0.983 99 D CB 0.016 40.679 40.800 -0.228 0.000 1.403 99 D HN 0.155 8.369 8.370 -0.260 0.000 0.524 100 W N -2.674 118.596 121.300 -0.050 0.000 3.071 100 W HA -0.498 4.078 4.660 -0.184 -0.026 0.179 100 W C -0.511 175.906 176.519 -0.170 0.000 0.636 100 W CA 1.217 58.481 57.345 -0.136 0.000 0.460 100 W CB -0.432 28.969 29.460 -0.098 0.000 2.843 100 W HN -0.395 7.504 8.180 -0.470 0.000 0.415 101 K N -0.887 119.513 120.400 0.001 0.000 3.178 101 K HA 0.051 4.423 4.320 -0.055 -0.085 0.100 101 K C -2.095 174.224 176.600 -0.468 0.000 0.961 101 K CA 0.112 56.298 56.287 -0.168 0.000 0.993 101 K CB 1.646 34.070 32.500 -0.126 0.000 0.762 101 K HN 0.534 8.734 8.250 -0.083 0.000 0.333 102 G N -2.535 105.918 108.800 -0.579 0.000 2.350 102 G HA2 -0.088 3.772 3.960 -0.167 0.000 0.276 102 G HA3 -0.088 3.356 3.960 -0.860 0.000 0.276 102 G C -2.965 171.479 174.900 -0.759 0.000 1.313 102 G CA 0.618 45.363 45.100 -0.592 0.000 0.903 102 G HN -0.791 7.111 8.290 -0.647 0.000 0.490 103 Q N -1.300 118.109 119.800 -0.652 0.000 2.263 103 Q HA 0.180 4.141 4.340 -0.631 0.000 0.262 103 Q C -2.549 173.201 176.000 -0.416 0.000 0.984 103 Q CA -0.615 54.785 55.803 -0.671 0.000 0.813 103 Q CB 3.670 31.959 28.738 -0.748 0.000 1.299 103 Q HN 0.155 8.079 8.270 -0.578 0.000 0.428 104 A N 4.964 127.734 122.820 -0.083 0.000 2.256 104 A HA 0.331 4.729 4.320 0.130 0.000 0.317 104 A C -2.070 175.739 177.584 0.375 0.000 1.318 104 A CA -1.219 50.916 52.037 0.164 0.000 0.894 104 A CB 1.347 20.450 19.000 0.171 0.000 1.165 104 A HN 0.721 8.736 8.150 -0.106 0.071 0.525 105 Q N 5.064 125.082 119.800 0.363 0.000 2.340 105 Q HA 0.711 5.446 4.340 0.346 -0.187 0.268 105 Q C -1.097 175.033 176.000 0.217 0.000 1.031 105 Q CA -1.584 54.417 55.803 0.330 0.000 0.804 105 Q CB 4.023 32.961 28.738 0.335 0.000 1.286 105 Q HN 0.816 9.134 8.270 0.297 0.130 0.448 106 K N 3.573 123.884 120.400 -0.148 0.000 2.206 106 K HA 0.361 4.546 4.320 -0.225 0.000 0.264 106 K C -1.307 175.107 176.600 -0.311 0.000 0.967 106 K CA -1.164 54.860 56.287 -0.439 0.000 0.844 106 K CB 2.481 34.241 32.500 -1.233 0.000 1.099 106 K HN 0.410 8.462 8.250 -0.174 0.094 0.441 107 W N 3.253 124.326 121.300 -0.379 0.000 2.497 107 W HA 0.182 5.004 4.660 -0.024 -0.176 0.359 107 W C -0.591 175.646 176.519 -0.470 0.000 1.131 107 W CA -0.932 56.275 57.345 -0.231 0.000 1.280 107 W CB 2.927 32.302 29.460 -0.141 0.000 1.319 107 W HN 0.371 8.557 8.180 0.009 0.000 0.626 108 F N -2.488 117.571 119.950 0.181 0.000 2.601 108 F HA 0.402 5.023 4.527 0.156 0.000 0.309 108 F C -2.135 173.322 175.800 -0.571 0.000 1.089 108 F CA -1.186 56.755 58.000 -0.100 0.000 0.940 108 F CB 4.138 42.987 39.000 -0.252 0.000 1.273 108 F HN 0.098 8.609 8.300 0.350 0.000 0.450 109 L N 1.138 121.915 121.223 -0.744 0.000 2.282 109 L HA 0.886 4.867 4.340 -0.924 -0.196 0.288 109 L C -1.721 174.825 176.870 -0.540 0.000 1.033 109 L CA -1.405 52.757 54.840 -1.130 0.000 0.807 109 L CB 2.142 43.034 42.059 -1.945 0.000 1.209 109 L HN 0.769 8.616 8.230 -0.430 0.126 0.423 110 F N 6.074 125.945 119.950 -0.131 0.000 2.576 110 F HA 0.680 5.291 4.527 -0.104 -0.147 0.313 110 F C -1.588 174.205 175.800 -0.012 0.000 1.078 110 F CA -3.306 54.654 58.000 -0.066 0.000 0.921 110 F CB 4.217 43.204 39.000 -0.022 0.000 1.232 110 F HN 1.331 9.343 8.300 -0.297 0.110 0.459 111 K N 1.315 121.822 120.400 0.178 0.000 2.211 111 K HA 0.520 5.105 4.320 0.141 -0.181 0.275 111 K C -1.367 175.306 176.600 0.123 0.000 1.024 111 K CA -1.543 54.816 56.287 0.120 0.000 0.887 111 K CB 2.579 35.107 32.500 0.046 0.000 1.084 111 K HN 1.088 9.306 8.250 0.157 0.127 0.463 112 F N 7.795 127.755 119.950 0.016 0.000 2.494 112 F HA 0.135 4.788 4.527 -0.006 -0.129 0.351 112 F C 0.424 176.176 175.800 -0.081 0.000 1.205 112 F CA -0.299 57.686 58.000 -0.026 0.000 1.125 112 F CB 0.603 39.586 39.000 -0.028 0.000 1.268 112 F HN 0.851 9.216 8.300 0.286 0.107 0.593 113 T N 6.061 120.452 114.554 -0.273 0.000 3.285 113 T HA 0.110 4.407 4.350 -0.088 0.000 0.232 113 T C -0.657 173.868 174.700 -0.292 0.000 0.973 113 T CA -1.572 60.410 62.100 -0.198 0.000 1.023 113 T CB -0.879 67.896 68.868 -0.155 0.000 1.158 113 T HN -0.149 7.789 8.240 -0.357 0.088 0.590 114 G N 0.717 109.298 108.800 -0.365 0.000 2.827 114 G HA2 0.280 4.159 3.960 -0.135 0.000 0.202 114 G HA3 0.280 3.947 3.960 -0.488 0.000 0.202 114 G C -2.602 172.440 174.900 0.236 0.000 1.185 114 G CA -0.401 44.555 45.100 -0.240 0.000 0.920 114 G HN -0.732 7.324 8.290 -0.249 0.085 0.550 115 Q N -0.205 119.823 119.800 0.380 0.000 2.387 115 Q HA 0.258 4.823 4.340 0.375 0.000 0.273 115 Q C -0.373 175.948 176.000 0.534 0.000 1.089 115 Q CA -1.183 54.878 55.803 0.430 0.000 0.824 115 Q CB 2.719 31.584 28.738 0.212 0.000 1.367 115 Q HN 0.077 8.453 8.270 0.176 0.000 0.443 116 D N 2.099 122.686 120.400 0.311 0.000 2.218 116 D HA -0.308 4.357 4.640 0.041 0.000 0.204 116 D C 1.440 177.964 176.300 0.373 0.000 0.976 116 D CA 3.064 57.245 54.000 0.303 0.000 0.853 116 D CB -0.333 40.824 40.800 0.596 0.000 0.939 116 D HN 0.599 9.119 8.370 0.250 0.000 0.481 117 Q N -2.782 117.205 119.800 0.312 0.000 2.576 117 Q HA -0.221 4.288 4.340 0.282 0.000 0.218 117 Q C 0.985 177.118 176.000 0.222 0.000 0.983 117 Q CA 1.828 57.784 55.803 0.255 0.000 0.920 117 Q CB -1.331 27.518 28.738 0.184 0.000 0.973 117 Q HN 0.384 8.786 8.270 0.284 0.038 0.528 118 E N -0.332 120.012 120.200 0.239 0.000 2.400 118 E HA 0.009 4.441 4.350 0.136 0.000 0.195 118 E C -0.819 175.871 176.600 0.150 0.000 1.012 118 E CA -0.215 56.291 56.400 0.176 0.000 0.875 118 E CB 0.954 30.756 29.700 0.169 0.000 0.859 118 E HN -0.629 7.814 8.360 0.304 0.100 0.498 119 I N 0.003 120.665 120.570 0.154 0.000 2.329 119 I HA 0.213 4.758 4.170 0.014 -0.367 0.295 119 I C 0.355 176.648 176.117 0.294 0.000 1.109 119 I CA 0.264 61.613 61.300 0.080 0.000 1.297 119 I CB -1.205 36.581 38.000 -0.357 0.000 1.433 119 I HN -0.097 8.070 8.210 0.203 0.164 0.509 120 N N 6.986 125.819 118.700 0.222 0.000 2.414 120 N HA 0.014 4.909 4.740 0.258 0.000 0.177 120 N C 0.544 176.204 175.510 0.249 0.000 1.062 120 N CA 1.607 54.793 53.050 0.226 0.000 0.890 120 N CB 1.293 39.866 38.487 0.143 0.000 1.070 120 N HN 0.233 8.707 8.380 0.157 0.000 0.454 121 L N -6.540 114.841 121.223 0.263 0.000 4.081 121 L HA -0.456 4.307 4.340 0.372 -0.200 0.374 121 L C -0.597 176.343 176.870 0.116 0.000 0.713 121 L CA 2.145 57.158 54.840 0.289 0.000 2.809 121 L CB -1.827 40.466 42.059 0.390 0.000 0.820 121 L HN 0.081 8.449 8.230 0.229 0.000 0.697 122 L N -1.279 120.002 121.223 0.096 0.000 2.472 122 L HA -0.117 4.228 4.340 0.009 0.000 0.260 122 L C 0.136 177.019 176.870 0.022 0.000 1.209 122 L CA 0.429 55.293 54.840 0.039 0.000 0.817 122 L CB 0.608 42.695 42.059 0.046 0.000 1.106 122 L HN -0.569 7.595 8.230 0.129 0.144 0.479 123 G N -2.589 106.211 108.800 0.000 0.000 3.443 123 G HA2 -0.031 3.933 3.960 0.007 0.000 0.252 123 G HA3 -0.031 3.919 3.960 -0.017 0.000 0.252 123 G C -0.650 174.250 174.900 0.001 0.000 1.015 123 G CA -0.543 44.555 45.100 -0.003 0.000 0.891 123 G HN 0.139 8.425 8.290 -0.006 0.000 0.510 124 D N -0.382 120.021 120.400 0.005 0.000 2.760 124 D HA -0.141 4.504 4.640 0.008 0.000 0.244 124 D C -0.841 175.459 176.300 -0.000 0.000 1.123 124 D CA 0.493 54.496 54.000 0.006 0.000 0.719 124 D CB -0.414 40.391 40.800 0.009 0.000 1.045 124 D HN -0.113 8.262 8.370 0.008 0.000 0.426 125 G N -2.730 106.067 108.800 -0.005 0.000 2.482 125 G HA2 0.259 4.216 3.960 -0.005 0.000 0.317 125 G HA3 0.259 4.212 3.960 -0.012 0.000 0.317 125 G C -0.403 174.492 174.900 -0.008 0.000 1.241 125 G CA -0.644 44.451 45.100 -0.008 0.000 0.967 125 G HN -0.436 7.850 8.290 -0.007 0.000 0.482 126 S N -0.100 115.596 115.700 -0.007 0.000 2.595 126 S HA -0.107 4.360 4.470 -0.005 0.000 0.235 126 S C 0.640 175.234 174.600 -0.010 0.000 0.974 126 S CA 1.247 59.443 58.200 -0.007 0.000 0.942 126 S CB 0.418 63.615 63.200 -0.005 0.000 0.766 126 S HN 0.295 8.601 8.310 -0.006 0.000 0.536 127 E N 0.729 120.921 120.200 -0.014 0.000 2.033 127 E HA 0.105 4.445 4.350 -0.016 0.000 0.194 127 E C -0.402 176.184 176.600 -0.022 0.000 0.960 127 E CA 1.167 57.557 56.400 -0.018 0.000 0.842 127 E CB 0.654 30.341 29.700 -0.021 0.000 0.816 127 E HN -0.236 8.028 8.360 -0.014 0.088 0.468 128 K N -2.305 118.078 120.400 -0.029 0.000 2.736 128 K HA 0.197 4.501 4.320 -0.026 0.000 0.290 128 K C -2.697 173.874 176.600 -0.049 0.000 1.033 128 K CA -1.694 54.573 56.287 -0.034 0.000 0.852 128 K CB 0.808 33.286 32.500 -0.036 0.000 1.494 128 K HN -0.369 7.863 8.250 -0.030 0.000 0.378 129 P HA 0.214 4.589 4.420 -0.075 0.000 0.286 129 P C -1.232 175.978 177.300 -0.149 0.000 1.293 129 P CA -0.415 62.638 63.100 -0.078 0.000 0.770 129 P CB 0.792 32.467 31.700 -0.042 0.000 1.206 130 E N -1.794 118.244 120.200 -0.270 0.000 2.121 130 E HA 0.023 4.149 4.350 -0.373 0.000 0.194 130 E C -0.231 176.062 176.600 -0.512 0.000 0.940 130 E CA 1.114 57.187 56.400 -0.545 0.000 0.884 130 E CB 1.819 30.910 29.700 -1.015 0.000 0.874 130 E HN 0.357 8.578 8.360 -0.232 0.000 0.471 131 F N -3.576 116.399 119.950 0.041 0.000 2.480 131 F HA 0.507 5.119 4.527 -0.038 -0.108 0.329 131 F C 0.993 176.790 175.800 -0.005 0.000 1.091 131 F CA -1.884 56.120 58.000 0.006 0.000 0.972 131 F CB 1.569 40.594 39.000 0.042 0.000 1.150 131 F HN -0.727 7.318 8.300 -0.425 0.000 0.467 132 G N 0.966 109.824 108.800 0.095 0.000 2.426 132 G HA2 -0.118 3.859 3.960 0.029 0.000 0.214 132 G HA3 -0.118 3.818 3.960 -0.039 0.000 0.214 132 G C -1.062 173.831 174.900 -0.012 0.000 1.156 132 G CA 0.761 45.868 45.100 0.013 0.000 0.802 132 G HN 0.761 8.989 8.290 0.063 0.100 0.534 133 E N -1.636 118.512 120.200 -0.086 0.000 2.392 133 E HA 0.379 4.659 4.350 -0.117 0.000 0.279 133 E C -2.216 174.277 176.600 -0.178 0.000 0.964 133 E CA -1.606 54.696 56.400 -0.164 0.000 0.777 133 E CB 2.843 32.414 29.700 -0.216 0.000 1.249 133 E HN -0.734 7.547 8.360 -0.132 0.000 0.449 134 W N -0.346 120.946 121.300 -0.012 0.000 3.032 134 W HA 0.895 5.694 4.660 0.085 -0.088 0.341 134 W C -2.002 174.620 176.519 0.172 0.000 1.202 134 W CA -2.331 55.023 57.345 0.015 0.000 1.132 134 W CB 4.060 33.389 29.460 -0.219 0.000 1.465 134 W HN 0.099 7.973 8.180 -0.509 0.000 0.576 135 S N -1.751 114.195 115.700 0.411 0.000 2.611 135 S HA 0.301 4.882 4.470 0.184 0.000 0.268 135 S C -2.328 172.127 174.600 -0.243 0.000 1.156 135 S CA -1.081 57.136 58.200 0.028 0.000 0.817 135 S CB 1.651 64.647 63.200 -0.340 0.000 1.122 135 S HN 0.663 8.952 8.310 0.158 0.116 0.466 136 W N 1.364 122.748 121.300 0.139 0.000 2.282 136 W HA 0.558 5.484 4.660 0.079 -0.218 0.322 136 W C -0.586 175.903 176.519 -0.049 0.000 1.011 136 W CA -1.375 56.014 57.345 0.074 0.000 1.392 136 W CB 0.458 29.989 29.460 0.119 0.000 1.215 136 W HN 0.168 8.516 8.180 0.280 0.000 0.394 137 V N -1.539 118.408 119.914 0.054 0.000 3.103 137 V HA 0.582 4.694 4.120 -0.014 0.000 0.318 137 V C -0.840 175.270 176.094 0.027 0.000 1.114 137 V CA -3.851 58.429 62.300 -0.033 0.000 1.020 137 V CB 2.829 34.530 31.823 -0.203 0.000 1.085 137 V HN 0.633 8.753 8.190 0.019 0.082 0.446 138 T N -5.331 109.225 114.554 0.004 0.000 2.726 138 T HA 0.348 4.730 4.350 0.053 0.000 0.294 138 T C -0.460 174.254 174.700 0.023 0.000 1.013 138 T CA -2.269 59.846 62.100 0.025 0.000 0.996 138 T CB -0.367 68.507 68.868 0.011 0.000 1.016 138 T HN 0.000 8.226 8.240 -0.024 0.000 0.529 139 P HA -0.241 4.209 4.420 0.050 0.000 0.213 139 P C 1.898 179.206 177.300 0.014 0.000 1.170 139 P CA 3.118 66.242 63.100 0.039 0.000 0.898 139 P CB -0.011 31.721 31.700 0.053 0.000 0.787 140 E N -3.410 116.792 120.200 0.004 0.000 2.204 140 E HA -0.305 4.037 4.350 -0.013 0.000 0.195 140 E C 2.691 179.277 176.600 -0.024 0.000 0.990 140 E CA 3.347 59.740 56.400 -0.012 0.000 0.821 140 E CB -0.495 29.198 29.700 -0.013 0.000 0.750 140 E HN 0.359 8.724 8.360 0.010 0.000 0.477 141 Q N -0.416 119.366 119.800 -0.031 0.000 2.049 141 Q HA -0.263 4.041 4.340 -0.060 0.000 0.198 141 Q C 2.441 178.396 176.000 -0.075 0.000 0.971 141 Q CA 2.995 58.762 55.803 -0.061 0.000 0.833 141 Q CB 0.250 28.942 28.738 -0.077 0.000 0.896 141 Q HN -0.411 7.724 8.270 -0.020 0.124 0.434 142 L N 0.734 121.923 121.223 -0.056 0.000 2.043 142 L HA -0.387 3.893 4.340 -0.100 0.000 0.212 142 L C 1.818 178.704 176.870 0.027 0.000 1.075 142 L CA 3.627 58.449 54.840 -0.031 0.000 0.752 142 L CB -0.147 41.921 42.059 0.016 0.000 0.891 142 L HN 0.484 8.580 8.230 -0.038 0.111 0.432 143 I N -4.755 115.826 120.570 0.017 0.000 2.361 143 I HA -0.428 3.749 4.170 0.011 0.000 0.251 143 I C 0.971 177.065 176.117 -0.038 0.000 1.133 143 I CA 2.895 64.192 61.300 -0.005 0.000 1.413 143 I CB -1.507 36.478 38.000 -0.025 0.000 1.073 143 I HN -0.355 7.853 8.210 0.006 0.006 0.424 144 D N -1.225 119.152 120.400 -0.039 0.000 2.091 144 D HA -0.140 4.470 4.640 -0.050 0.000 0.199 144 D C 1.690 177.973 176.300 -0.028 0.000 0.980 144 D CA 2.642 56.615 54.000 -0.044 0.000 0.831 144 D CB 0.862 41.633 40.800 -0.049 0.000 0.987 144 D HN -0.736 7.470 8.370 -0.039 0.141 0.460 145 L N -3.270 117.932 121.223 -0.035 0.000 2.291 145 L HA -0.103 4.263 4.340 0.042 0.000 0.214 145 L C 0.816 177.787 176.870 0.168 0.000 1.120 145 L CA 1.884 56.731 54.840 0.011 0.000 0.799 145 L CB 0.413 42.328 42.059 -0.239 0.000 0.925 145 L HN 0.289 8.367 8.230 -0.068 0.111 0.446 146 T N -1.142 113.479 114.554 0.112 0.000 2.698 146 T HA 0.028 4.752 4.350 0.260 -0.218 0.295 146 T C 0.351 175.064 174.700 0.022 0.000 1.007 146 T CA 0.242 62.418 62.100 0.126 0.000 0.980 146 T CB 1.133 70.036 68.868 0.059 0.000 1.036 146 T HN -0.299 7.838 8.240 0.049 0.133 0.526 147 V N -2.176 117.732 119.914 -0.011 0.000 2.686 147 V HA 0.367 4.457 4.120 -0.049 0.000 0.295 147 V C 0.952 176.910 176.094 -0.228 0.000 1.057 147 V CA -1.373 60.898 62.300 -0.048 0.000 1.012 147 V CB 1.428 33.343 31.823 0.154 0.000 1.006 147 V HN -0.340 7.856 8.190 0.009 0.000 0.477 148 E N 5.167 125.118 120.200 -0.414 0.000 2.065 148 E HA -0.369 3.771 4.350 -0.349 0.000 0.201 148 E C 1.806 178.112 176.600 -0.490 0.000 1.016 148 E CA 3.477 59.570 56.400 -0.513 0.000 0.818 148 E CB -0.347 28.949 29.700 -0.674 0.000 0.749 148 E HN 0.621 8.729 8.360 -0.420 0.000 0.453 149 F N -3.973 115.870 119.950 -0.179 0.000 2.605 149 F HA -0.220 4.163 4.527 -0.240 0.000 0.296 149 F C 0.685 176.302 175.800 -0.305 0.000 1.146 149 F CA 1.719 59.581 58.000 -0.230 0.000 1.478 149 F CB -0.730 38.158 39.000 -0.186 0.000 1.107 149 F HN -0.150 7.287 8.300 -1.439 0.000 0.600 150 K N -4.743 115.492 120.400 -0.275 0.000 2.558 150 K HA 0.104 4.163 4.320 -0.434 0.000 0.215 150 K C 0.432 176.518 176.600 -0.857 0.000 1.298 150 K CA 0.460 56.364 56.287 -0.639 0.000 1.008 150 K CB 1.883 33.831 32.500 -0.920 0.000 1.073 150 K HN 0.352 8.200 8.250 -0.290 0.228 0.606 151 K N 2.198 122.307 120.400 -0.486 0.000 2.002 151 K HA -0.215 3.908 4.320 -0.328 0.000 0.209 151 K C -0.960 175.503 176.600 -0.229 0.000 1.048 151 K CA 5.578 61.671 56.287 -0.324 0.000 0.930 151 K CB -2.035 30.330 32.500 -0.224 0.000 0.714 151 K HN -0.072 7.817 8.250 -0.390 0.128 0.438 152 P HA -0.111 4.244 4.420 -0.109 0.000 0.221 152 P C 1.679 178.911 177.300 -0.113 0.000 1.150 152 P CA 2.550 65.572 63.100 -0.130 0.000 0.800 152 P CB -0.639 30.993 31.700 -0.113 0.000 0.787 153 V N -0.736 119.095 119.914 -0.138 0.000 2.244 153 V HA -0.498 3.610 4.120 -0.020 0.000 0.244 153 V C 2.081 178.099 176.094 -0.125 0.000 1.042 153 V CA 4.447 66.705 62.300 -0.070 0.000 1.006 153 V CB -0.127 31.708 31.823 0.020 0.000 0.641 153 V HN -0.448 7.509 8.190 -0.206 0.110 0.446 154 Y N -2.521 117.526 120.300 -0.421 0.000 2.224 154 Y HA -0.372 3.648 4.550 -0.883 0.000 0.289 154 Y C 2.489 178.169 175.900 -0.367 0.000 1.146 154 Y CA 0.301 58.071 58.100 -0.551 0.000 1.182 154 Y CB -1.716 36.491 38.460 -0.422 0.000 0.983 154 Y HN 0.519 8.549 8.280 -0.218 0.120 0.524 155 K N -0.788 119.562 120.400 -0.083 0.000 2.032 155 K HA -0.377 3.900 4.320 -0.072 0.000 0.209 155 K C 2.565 179.096 176.600 -0.115 0.000 1.048 155 K CA 2.935 59.169 56.287 -0.089 0.000 0.927 155 K CB -0.730 31.722 32.500 -0.080 0.000 0.712 155 K HN 0.494 8.493 8.250 -0.089 0.197 0.441 156 E N -0.952 119.177 120.200 -0.120 0.000 2.150 156 E HA -0.234 4.077 4.350 -0.066 0.000 0.193 156 E C 2.398 178.868 176.600 -0.216 0.000 0.985 156 E CA 2.659 59.000 56.400 -0.099 0.000 0.814 156 E CB -0.384 29.302 29.700 -0.024 0.000 0.752 156 E HN -0.494 7.718 8.360 -0.113 0.081 0.466 157 V N 0.492 120.189 119.914 -0.362 0.000 2.343 157 V HA -0.484 3.188 4.120 -0.747 0.000 0.247 157 V C 2.266 177.880 176.094 -0.800 0.000 1.051 157 V CA 3.941 65.814 62.300 -0.712 0.000 1.036 157 V CB -0.198 31.131 31.823 -0.823 0.000 0.654 157 V HN -0.358 7.529 8.190 -0.316 0.114 0.451 158 L N -0.842 120.160 121.223 -0.368 0.000 2.046 158 L HA -0.423 3.909 4.340 -0.014 0.000 0.208 158 L C 2.010 178.833 176.870 -0.077 0.000 1.077 158 L CA 3.174 57.936 54.840 -0.130 0.000 0.747 158 L CB -0.460 41.571 42.059 -0.046 0.000 0.896 158 L HN 0.476 8.340 8.230 -0.291 0.191 0.432 159 S N -1.343 114.294 115.700 -0.106 0.000 2.383 159 S HA -0.305 4.152 4.470 -0.022 0.000 0.229 159 S C 2.672 177.243 174.600 -0.047 0.000 1.030 159 S CA 3.605 61.773 58.200 -0.055 0.000 1.002 159 S CB -0.022 63.150 63.200 -0.047 0.000 0.829 159 S HN -0.382 7.848 8.310 -0.134 0.000 0.467 160 V N 1.547 121.376 119.914 -0.142 0.000 2.358 160 V HA -0.307 3.788 4.120 -0.041 0.000 0.246 160 V C 0.716 176.931 176.094 0.201 0.000 1.047 160 V CA 2.861 65.107 62.300 -0.091 0.000 1.035 160 V CB -0.383 31.263 31.823 -0.295 0.000 0.658 160 V HN -0.400 7.546 8.190 -0.250 0.094 0.452 161 F N -6.308 113.685 119.950 0.072 0.000 2.804 161 F HA 0.046 4.793 4.527 0.367 0.000 0.303 161 F C 1.079 176.950 175.800 0.119 0.000 1.154 161 F CA -2.256 55.841 58.000 0.162 0.000 1.401 161 F CB -1.875 37.163 39.000 0.062 0.000 1.106 161 F HN -0.166 7.829 8.300 -0.188 0.192 0.568 162 A N 0.685 123.623 122.820 0.196 0.000 1.865 162 A HA -0.154 4.223 4.320 0.093 0.000 0.217 162 A C -0.296 177.301 177.584 0.021 0.000 1.191 162 A CA 4.692 56.780 52.037 0.085 0.000 0.623 162 A CB -2.447 16.571 19.000 0.030 0.000 0.826 162 A HN -0.368 7.649 8.150 0.148 0.222 0.444 163 P HA -0.176 4.155 4.420 -0.148 0.000 0.226 163 P C -0.468 176.611 177.300 -0.368 0.000 1.146 163 P CA 2.085 65.038 63.100 -0.246 0.000 0.773 163 P CB -0.583 30.904 31.700 -0.355 0.000 0.772 164 H N -5.297 113.809 119.070 0.061 0.000 2.750 164 H HA 0.153 4.720 4.556 0.019 0.000 0.263 164 H C -0.058 175.289 175.328 0.032 0.000 0.964 164 H CA 0.722 56.789 56.048 0.032 0.000 1.205 164 H CB 2.355 32.116 29.762 -0.001 0.000 1.454 164 H HN -0.381 7.703 8.280 0.022 0.209 0.503 165 L N 0.000 121.307 121.223 0.140 0.000 2.949 165 L HA 0.000 4.400 4.340 0.100 0.000 0.249 165 L CA 0.000 54.902 54.840 0.103 0.000 0.813 165 L CB 0.000 42.132 42.059 0.121 0.000 0.961 165 L HN 0.000 8.169 8.230 0.135 0.142 0.502