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 1d2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE cTcVPPHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHNRS EEFLIAGKLQ DGLLHITTcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGcEE 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 c HA 0.000 4.598 4.570 0.047 0.000 0.325 1 c C 0.000 174.114 174.090 0.040 0.000 1.270 1 c CA 0.000 56.358 56.329 0.048 0.000 1.963 1 c CB 0.000 42.550 42.510 0.067 0.000 2.134 2 T N 1.439 116.012 114.554 0.032 0.000 3.213 2 T HA -0.135 4.228 4.350 0.023 0.000 0.235 2 T C 0.338 175.042 174.700 0.006 0.000 0.979 2 T CA 0.663 62.773 62.100 0.016 0.000 1.308 2 T CB -1.635 67.233 68.868 0.001 0.000 1.040 2 T HN -0.399 7.861 8.240 0.034 0.000 0.664 3 c N 5.124 123.728 118.600 0.007 0.000 2.534 3 c HA 0.367 4.936 4.570 -0.003 0.000 0.398 3 c C -1.192 172.889 174.090 -0.015 0.000 1.609 3 c CA -2.070 54.258 56.329 -0.002 0.000 1.916 3 c CB 1.810 44.322 42.510 0.004 0.000 1.954 3 c HN 0.118 8.343 8.230 0.016 0.014 0.508 4 V N 0.402 120.302 119.914 -0.023 0.000 2.612 4 V HA 0.450 4.548 4.120 -0.036 0.000 0.301 4 V C -1.892 174.173 176.094 -0.048 0.000 1.046 4 V CA -2.952 59.327 62.300 -0.034 0.000 0.946 4 V CB 1.577 33.383 31.823 -0.028 0.000 1.003 4 V HN 0.084 8.262 8.190 -0.021 0.000 0.459 5 P HA 0.122 4.470 4.420 -0.119 0.000 0.253 5 P C -2.441 174.825 177.300 -0.056 0.000 1.159 5 P CA -0.534 62.504 63.100 -0.105 0.000 0.779 5 P CB -0.224 31.377 31.700 -0.166 0.000 0.745 6 P HA 0.118 4.417 4.420 -0.202 0.000 0.290 6 P C -1.378 176.012 177.300 0.149 0.000 1.276 6 P CA -0.848 62.232 63.100 -0.034 0.000 0.808 6 P CB 0.994 32.699 31.700 0.009 0.000 0.966 7 H N 2.651 121.839 119.070 0.196 0.000 3.203 7 H HA -0.234 4.472 4.556 0.250 0.000 0.288 7 H C 0.606 176.136 175.328 0.337 0.000 0.908 7 H CA -1.135 55.055 56.048 0.237 0.000 1.389 7 H CB -0.822 29.030 29.762 0.150 0.000 1.294 7 H HN 0.285 8.182 8.280 -0.638 0.000 0.559 8 P HA -0.163 4.572 4.420 0.526 0.000 0.222 8 P C 1.302 178.796 177.300 0.323 0.000 1.147 8 P CA 2.314 65.706 63.100 0.486 0.000 0.790 8 P CB 0.437 32.430 31.700 0.488 0.000 0.780 9 Q N -0.648 119.288 119.800 0.227 0.000 1.975 9 Q HA -0.423 3.998 4.340 0.014 -0.073 0.205 9 Q C 1.430 177.539 176.000 0.181 0.000 0.990 9 Q CA 4.163 60.030 55.803 0.107 0.000 0.845 9 Q CB -1.743 27.020 28.738 0.042 0.000 0.913 9 Q HN 0.505 8.894 8.270 0.255 0.033 0.420 10 T N 2.349 117.036 114.554 0.222 0.000 2.652 10 T HA -0.382 4.064 4.350 0.161 0.000 0.267 10 T C 1.657 176.491 174.700 0.223 0.000 1.039 10 T CA 4.528 66.750 62.100 0.203 0.000 1.153 10 T CB -0.524 68.466 68.868 0.203 0.000 0.863 10 T HN -0.207 8.188 8.240 0.259 0.000 0.428 11 A N 1.432 124.422 122.820 0.284 0.000 1.908 11 A HA -0.291 4.169 4.320 0.233 0.000 0.218 11 A C 1.952 179.682 177.584 0.244 0.000 1.181 11 A CA 3.166 55.374 52.037 0.284 0.000 0.627 11 A CB -0.775 18.487 19.000 0.437 0.000 0.818 11 A HN 0.749 8.972 8.150 0.336 0.128 0.445 12 F N -0.483 119.550 119.950 0.140 0.000 2.060 12 F HA -0.373 4.243 4.527 0.148 0.000 0.295 12 F C 1.370 177.226 175.800 0.092 0.000 1.120 12 F CA 3.572 61.639 58.000 0.112 0.000 1.205 12 F CB 0.188 39.215 39.000 0.044 0.000 0.986 12 F HN 0.235 8.620 8.300 0.392 0.151 0.470 13 c N -2.355 116.483 118.600 0.396 0.000 2.453 13 c HA -0.333 4.411 4.570 0.291 0.000 0.277 13 c C 2.456 176.651 174.090 0.176 0.000 1.262 13 c CA 3.473 59.950 56.329 0.247 0.000 1.718 13 c CB -1.586 41.003 42.510 0.132 0.000 2.031 13 c HN 0.074 8.513 8.230 0.349 0.000 0.480 14 N N -1.425 117.368 118.700 0.155 0.000 2.120 14 N HA -0.212 4.585 4.740 0.096 0.000 0.188 14 N C 0.215 175.786 175.510 0.101 0.000 1.024 14 N CA 2.298 55.416 53.050 0.114 0.000 0.852 14 N CB 0.384 38.937 38.487 0.109 0.000 1.003 14 N HN 0.360 8.727 8.380 0.171 0.117 0.424 15 S N -1.986 113.779 115.700 0.109 0.000 2.564 15 S HA -0.020 4.486 4.470 0.060 0.000 0.278 15 S C -0.626 174.011 174.600 0.061 0.000 1.333 15 S CA 0.836 59.078 58.200 0.070 0.000 1.048 15 S CB 1.156 64.383 63.200 0.044 0.000 0.900 15 S HN -0.656 7.735 8.310 0.136 0.000 0.505 16 D N 3.495 123.916 120.400 0.035 0.000 2.342 16 D HA 0.065 4.736 4.640 0.052 0.000 0.221 16 D C -1.791 174.510 176.300 0.001 0.000 1.101 16 D CA 1.077 55.093 54.000 0.028 0.000 0.837 16 D CB 0.662 41.468 40.800 0.010 0.000 0.938 16 D HN 0.346 8.733 8.370 0.028 0.000 0.508 17 L N -3.024 118.184 121.223 -0.024 0.000 2.751 17 L HA 0.342 4.752 4.340 -0.070 -0.111 0.261 17 L C -2.500 174.304 176.870 -0.110 0.000 0.927 17 L CA 0.434 55.236 54.840 -0.065 0.000 0.968 17 L CB 3.858 45.882 42.059 -0.059 0.000 1.432 17 L HN -0.654 7.477 8.230 -0.020 0.086 0.439 18 V N 4.227 124.042 119.914 -0.164 0.000 2.623 18 V HA 1.058 5.317 4.120 -0.197 -0.257 0.304 18 V C -1.406 174.600 176.094 -0.147 0.000 1.054 18 V CA -1.393 60.768 62.300 -0.232 0.000 0.882 18 V CB 3.429 34.943 31.823 -0.515 0.000 1.002 18 V HN 1.208 9.156 8.190 -0.149 0.152 0.424 19 I N 1.339 121.821 120.570 -0.147 0.000 2.908 19 I HA 0.527 4.953 4.170 0.303 -0.074 0.300 19 I C -2.934 173.099 176.117 -0.140 0.000 1.385 19 I CA -2.229 59.057 61.300 -0.023 0.000 1.004 19 I CB 4.337 42.294 38.000 -0.071 0.000 1.309 19 I HN 0.989 8.985 8.210 -0.179 0.107 0.449 20 R N 1.279 121.758 120.500 -0.035 0.000 2.368 20 R HA 0.608 4.989 4.340 -0.172 -0.145 0.302 20 R C -1.525 174.720 176.300 -0.091 0.000 1.002 20 R CA -1.344 54.666 56.100 -0.151 0.000 0.929 20 R CB 1.839 31.922 30.300 -0.362 0.000 1.073 20 R HN 0.455 8.927 8.270 0.336 0.000 0.464 21 A N 4.065 126.852 122.820 -0.054 0.000 2.581 21 A HA 0.567 4.985 4.320 -0.097 -0.156 0.290 21 A C -2.259 175.346 177.584 0.036 0.000 1.119 21 A CA -0.665 51.319 52.037 -0.089 0.000 0.670 21 A CB 3.476 22.333 19.000 -0.237 0.000 1.280 21 A HN 0.182 8.225 8.150 0.021 0.120 0.425 22 K N -2.027 118.349 120.400 -0.039 0.000 2.203 22 K HA 0.739 5.435 4.320 0.327 -0.179 0.251 22 K C -0.970 175.583 176.600 -0.079 0.000 0.944 22 K CA -2.016 54.324 56.287 0.088 0.000 0.829 22 K CB 3.125 35.663 32.500 0.063 0.000 1.125 22 K HN 0.181 8.219 8.250 -0.128 0.135 0.430 23 F N 1.670 121.616 119.950 -0.005 0.000 2.404 23 F HA 0.039 4.573 4.527 -0.180 -0.116 0.358 23 F C 0.160 175.977 175.800 0.030 0.000 1.120 23 F CA 0.225 58.161 58.000 -0.107 0.000 1.144 23 F CB 1.105 39.894 39.000 -0.351 0.000 1.133 23 F HN 0.625 9.214 8.300 0.481 0.000 0.495 24 V N -1.798 118.181 119.914 0.109 0.000 2.792 24 V HA 0.426 4.644 4.120 0.163 0.000 0.360 24 V C -1.224 174.945 176.094 0.126 0.000 1.306 24 V CA -1.099 61.267 62.300 0.111 0.000 1.245 24 V CB 0.408 32.248 31.823 0.028 0.000 1.382 24 V HN -0.287 7.883 8.190 -0.033 0.000 0.636 25 G N -0.446 108.487 108.800 0.222 0.000 2.547 25 G HA2 0.117 4.187 3.960 0.183 0.000 0.291 25 G HA3 0.117 4.315 3.960 0.214 -0.110 0.291 25 G C -2.405 172.696 174.900 0.336 0.000 1.471 25 G CA 0.227 45.466 45.100 0.232 0.000 0.798 25 G HN -0.670 7.810 8.290 0.315 0.000 0.504 26 T N 0.104 114.787 114.554 0.215 0.000 2.943 26 T HA 0.411 4.944 4.350 0.305 0.000 0.284 26 T C -1.182 173.456 174.700 -0.104 0.000 1.015 26 T CA -3.530 58.657 62.100 0.145 0.000 1.042 26 T CB 1.640 70.551 68.868 0.071 0.000 1.055 26 T HN -0.022 8.310 8.240 0.153 0.000 0.500 27 P HA 0.548 4.779 4.420 -0.831 -0.309 0.282 27 P C -1.267 175.804 177.300 -0.381 0.000 1.274 27 P CA -1.169 61.459 63.100 -0.786 0.000 0.770 27 P CB 0.547 31.483 31.700 -1.275 0.000 0.867 28 E N 4.361 124.374 120.200 -0.312 0.000 2.105 28 E HA 0.229 4.471 4.350 -0.180 0.000 0.285 28 E C -1.163 175.311 176.600 -0.209 0.000 1.055 28 E CA -0.653 55.615 56.400 -0.219 0.000 0.843 28 E CB 0.156 29.736 29.700 -0.200 0.000 1.067 28 E HN 0.576 8.628 8.360 -0.342 0.104 0.398 29 V N 5.089 124.901 119.914 -0.170 0.000 2.277 29 V HA 0.090 4.112 4.120 -0.164 0.000 0.269 29 V C -0.263 175.751 176.094 -0.132 0.000 1.036 29 V CA -1.538 60.671 62.300 -0.151 0.000 0.821 29 V CB 0.154 31.898 31.823 -0.132 0.000 1.052 29 V HN 0.196 8.294 8.190 -0.153 0.000 0.462 30 N N 7.681 126.291 118.700 -0.151 0.000 2.453 30 N HA -0.070 4.600 4.740 -0.116 0.000 0.253 30 N C 0.448 175.881 175.510 -0.128 0.000 1.252 30 N CA 0.138 53.103 53.050 -0.141 0.000 0.917 30 N CB 1.137 39.520 38.487 -0.173 0.000 1.117 30 N HN 0.238 8.514 8.380 -0.173 0.000 0.442 31 Q N 0.620 120.360 119.800 -0.101 0.000 2.432 31 Q HA -0.013 4.281 4.340 -0.076 0.000 0.205 31 Q C -0.068 175.880 176.000 -0.088 0.000 0.945 31 Q CA 1.543 57.298 55.803 -0.081 0.000 0.924 31 Q CB 0.237 28.939 28.738 -0.060 0.000 1.016 31 Q HN 0.460 8.674 8.270 -0.094 0.000 0.503 32 T N -0.600 113.886 114.554 -0.114 0.000 3.741 32 T HA 0.275 4.569 4.350 -0.093 0.000 0.242 32 T C -1.159 173.430 174.700 -0.185 0.000 1.042 32 T CA -0.728 61.304 62.100 -0.113 0.000 1.278 32 T CB 0.208 69.029 68.868 -0.077 0.000 0.994 32 T HN -0.433 7.681 8.240 -0.125 0.051 0.594 33 T N 1.021 115.406 114.554 -0.282 0.000 3.174 33 T HA 0.184 4.183 4.350 -0.586 0.000 0.252 33 T C 0.297 174.621 174.700 -0.626 0.000 0.984 33 T CA -0.716 61.023 62.100 -0.602 0.000 1.113 33 T CB 1.858 70.284 68.868 -0.738 0.000 1.088 33 T HN -0.023 8.079 8.240 -0.229 0.000 0.442 34 L N -3.554 117.486 121.223 -0.306 0.000 3.853 34 L HA -0.296 4.034 4.340 -0.016 0.000 0.416 34 L C -1.968 174.967 176.870 0.109 0.000 0.766 34 L CA 1.399 56.214 54.840 -0.041 0.000 2.383 34 L CB -0.606 41.531 42.059 0.130 0.000 1.276 34 L HN 0.309 8.381 8.230 -0.264 0.000 0.597 35 Y N -6.304 113.995 120.300 -0.002 0.000 2.615 35 Y HA 0.604 5.170 4.550 -0.029 -0.033 0.341 35 Y C -1.407 174.450 175.900 -0.072 0.000 1.089 35 Y CA -1.913 56.173 58.100 -0.023 0.000 1.049 35 Y CB 1.679 40.141 38.460 0.004 0.000 1.296 35 Y HN -0.003 7.770 8.280 -0.660 0.112 0.470 36 Q N -1.996 117.837 119.800 0.054 0.000 2.892 36 Q HA 0.804 5.192 4.340 -0.144 -0.134 0.307 36 Q C -0.647 175.223 176.000 -0.216 0.000 1.039 36 Q CA -1.362 54.374 55.803 -0.113 0.000 0.792 36 Q CB 5.508 34.152 28.738 -0.157 0.000 1.504 36 Q HN 1.213 9.422 8.270 0.101 0.122 0.487 37 R N -3.478 116.815 120.500 -0.345 0.000 2.698 37 R HA 1.034 5.375 4.340 -0.488 -0.293 0.275 37 R C -1.208 174.912 176.300 -0.300 0.000 1.001 37 R CA -1.093 54.722 56.100 -0.474 0.000 0.896 37 R CB 4.074 33.906 30.300 -0.780 0.000 1.218 37 R HN -0.121 7.950 8.270 -0.330 0.000 0.462 38 Y N 0.611 120.842 120.300 -0.116 0.000 2.485 38 Y HA 0.284 4.878 4.550 0.074 0.000 0.345 38 Y C -1.112 174.842 175.900 0.090 0.000 0.998 38 Y CA -1.487 56.638 58.100 0.041 0.000 1.059 38 Y CB 5.277 43.822 38.460 0.141 0.000 1.234 38 Y HN 0.125 8.382 8.280 -0.037 0.000 0.461 39 E N 2.083 122.476 120.200 0.321 0.000 2.204 39 E HA 0.662 5.129 4.350 -0.020 -0.129 0.276 39 E C -0.675 175.784 176.600 -0.235 0.000 0.974 39 E CA -1.249 55.202 56.400 0.085 0.000 0.815 39 E CB 2.163 32.009 29.700 0.243 0.000 1.119 39 E HN 0.175 8.771 8.360 0.393 0.000 0.393 40 I N -3.615 116.638 120.570 -0.528 0.000 2.692 40 I HA 0.390 4.432 4.170 -0.444 -0.138 0.293 40 I C -1.802 174.061 176.117 -0.423 0.000 1.200 40 I CA -1.986 58.978 61.300 -0.561 0.000 1.036 40 I CB 3.447 40.891 38.000 -0.926 0.000 1.258 40 I HN 0.987 8.652 8.210 -0.758 0.090 0.421 41 K N 5.604 125.839 120.400 -0.275 0.000 2.054 41 K HA 0.006 4.211 4.320 -0.192 0.000 0.242 41 K C -0.442 176.042 176.600 -0.192 0.000 1.157 41 K CA -1.658 54.517 56.287 -0.187 0.000 1.079 41 K CB -1.884 30.561 32.500 -0.092 0.000 1.331 41 K HN 0.710 8.743 8.250 -0.230 0.078 0.317 42 M N 7.155 126.617 119.600 -0.231 0.000 2.427 42 M HA -0.186 4.168 4.480 -0.211 0.000 0.345 42 M C -0.336 175.878 176.300 -0.143 0.000 1.653 42 M CA 1.137 56.316 55.300 -0.200 0.000 1.138 42 M CB -0.499 31.977 32.600 -0.208 0.000 1.995 42 M HN 0.003 8.109 8.290 -0.271 0.021 0.459 43 T N 6.238 120.718 114.554 -0.124 0.000 2.706 43 T HA -0.084 4.207 4.350 -0.098 0.000 0.255 43 T C -0.059 174.567 174.700 -0.123 0.000 1.048 43 T CA 1.414 63.448 62.100 -0.110 0.000 1.153 43 T CB 0.679 69.482 68.868 -0.107 0.000 0.865 43 T HN 0.214 8.379 8.240 -0.125 0.000 0.414 44 K N -1.134 119.186 120.400 -0.133 0.000 2.551 44 K HA 0.392 4.611 4.320 -0.167 0.000 0.269 44 K C -2.200 174.297 176.600 -0.170 0.000 0.949 44 K CA -1.308 54.863 56.287 -0.193 0.000 0.849 44 K CB 3.295 35.609 32.500 -0.309 0.000 1.411 44 K HN -0.246 7.945 8.250 -0.098 0.000 0.432 45 M N -0.005 119.452 119.600 -0.239 0.000 2.264 45 M HA 0.184 4.636 4.480 -0.046 0.000 0.352 45 M C -2.065 174.045 176.300 -0.317 0.000 1.173 45 M CA 0.189 55.352 55.300 -0.229 0.000 1.075 45 M CB 0.355 32.728 32.600 -0.378 0.000 1.621 45 M HN 0.289 8.432 8.290 -0.244 0.000 0.457 46 Y N 1.716 121.875 120.300 -0.235 0.000 2.464 46 Y HA 0.039 4.675 4.550 0.143 0.000 0.288 46 Y C 0.705 176.630 175.900 0.043 0.000 1.133 46 Y CA 1.320 59.429 58.100 0.015 0.000 1.223 46 Y CB 1.454 40.003 38.460 0.148 0.000 1.187 46 Y HN 0.561 8.892 8.280 0.271 0.111 0.539 47 K N -0.579 119.830 120.400 0.015 0.000 2.507 47 K HA 0.197 4.634 4.320 0.195 0.000 0.252 47 K C -1.110 175.401 176.600 -0.148 0.000 0.943 47 K CA -0.883 55.425 56.287 0.034 0.000 0.808 47 K CB 1.798 34.352 32.500 0.090 0.000 1.142 47 K HN 0.335 8.438 8.250 -0.032 0.128 0.426 48 G N 4.144 112.852 108.800 -0.153 0.000 3.272 48 G HA2 -0.132 3.803 3.960 -0.041 0.000 0.219 48 G HA3 -0.132 3.715 3.960 -0.188 0.000 0.219 48 G C 0.672 175.509 174.900 -0.105 0.000 0.952 48 G CA 0.395 45.413 45.100 -0.136 0.000 0.833 48 G HN 0.459 8.725 8.290 -0.040 0.000 0.608 49 F N 1.738 121.708 119.950 0.034 0.000 2.085 49 F HA -0.491 4.041 4.527 0.008 0.000 0.299 49 F C 1.784 177.593 175.800 0.014 0.000 1.096 49 F CA 4.408 62.420 58.000 0.019 0.000 1.227 49 F CB -0.617 38.398 39.000 0.024 0.000 0.983 49 F HN -0.042 8.014 8.300 -0.406 0.000 0.482 50 Q N -2.915 117.013 119.800 0.214 0.000 2.297 50 Q HA -0.328 4.079 4.340 0.112 0.000 0.208 50 Q C 0.083 176.123 176.000 0.066 0.000 0.981 50 Q CA 2.264 58.137 55.803 0.117 0.000 0.876 50 Q CB -1.053 27.742 28.738 0.095 0.000 0.921 50 Q HN 0.319 8.742 8.270 0.256 0.001 0.446 51 A N -2.440 120.407 122.820 0.044 0.000 2.220 51 A HA 0.131 4.457 4.320 0.009 0.000 0.211 51 A C 0.138 177.722 177.584 0.000 0.000 1.176 51 A CA -0.143 51.899 52.037 0.008 0.000 0.834 51 A CB 0.669 19.659 19.000 -0.016 0.000 0.868 51 A HN 0.323 8.311 8.150 0.050 0.192 0.488 52 L N 0.374 121.607 121.223 0.016 0.000 2.530 52 L HA -0.031 4.540 4.340 -0.019 -0.243 0.247 52 L C 1.394 178.281 176.870 0.028 0.000 1.416 52 L CA -0.056 54.792 54.840 0.013 0.000 1.202 52 L CB -1.864 40.226 42.059 0.051 0.000 1.415 52 L HN -0.189 7.839 8.230 0.044 0.229 0.443 53 G N 2.959 111.767 108.800 0.013 0.000 2.514 53 G HA2 -0.353 3.618 3.960 0.018 0.000 0.217 53 G HA3 -0.353 3.612 3.960 0.007 0.000 0.217 53 G C -0.058 174.851 174.900 0.015 0.000 1.198 53 G CA 1.726 46.835 45.100 0.014 0.000 0.780 53 G HN 0.454 8.681 8.290 0.003 0.065 0.565 54 D N 0.342 120.748 120.400 0.011 0.000 2.589 54 D HA 0.136 4.783 4.640 0.012 0.000 0.262 54 D C 0.409 176.716 176.300 0.013 0.000 1.410 54 D CA 0.539 54.545 54.000 0.011 0.000 1.044 54 D CB 1.071 41.876 40.800 0.008 0.000 1.016 54 D HN -0.138 8.236 8.370 0.006 0.000 0.349 55 A N -2.506 120.316 122.820 0.003 0.000 1.704 55 A HA 0.021 4.350 4.320 0.014 0.000 0.205 55 A C -1.638 175.930 177.584 -0.026 0.000 1.837 55 A CA 0.470 52.506 52.037 -0.001 0.000 1.364 55 A CB 1.587 20.586 19.000 -0.002 0.000 1.377 55 A HN -0.353 7.797 8.150 -0.001 0.000 0.390 56 A N 1.807 124.610 122.820 -0.028 0.000 2.786 56 A HA 0.204 4.482 4.320 -0.070 0.000 0.346 56 A C -1.587 175.978 177.584 -0.032 0.000 1.265 56 A CA -0.527 51.481 52.037 -0.048 0.000 0.858 56 A CB -0.497 18.472 19.000 -0.052 0.000 1.118 56 A HN -0.090 8.051 8.150 -0.016 0.000 0.482 57 D N 1.714 122.090 120.400 -0.040 0.000 2.427 57 D HA -0.014 4.629 4.640 0.004 0.000 0.224 57 D C -0.472 175.814 176.300 -0.023 0.000 1.157 57 D CA -0.247 53.740 54.000 -0.021 0.000 0.828 57 D CB 0.539 41.323 40.800 -0.026 0.000 0.974 57 D HN 0.267 8.602 8.370 -0.060 0.000 0.498 58 I N -4.135 116.406 120.570 -0.048 0.000 2.714 58 I HA 0.168 4.339 4.170 0.001 0.000 0.274 58 I C -1.111 174.924 176.117 -0.137 0.000 1.261 58 I CA -0.462 60.802 61.300 -0.059 0.000 1.008 58 I CB 0.953 38.896 38.000 -0.096 0.000 1.289 58 I HN -0.665 7.423 8.210 -0.068 0.081 0.529 59 R N 0.373 120.778 120.500 -0.158 0.000 2.476 59 R HA 0.132 4.198 4.340 -0.457 0.000 0.276 59 R C -1.679 174.023 176.300 -0.997 0.000 0.941 59 R CA -0.472 55.302 56.100 -0.543 0.000 1.088 59 R CB 0.902 30.825 30.300 -0.628 0.000 1.216 59 R HN -0.062 8.226 8.270 0.030 0.000 0.533 60 F N -3.401 116.538 119.950 -0.018 0.000 2.619 60 F HA 0.931 5.574 4.527 -0.120 -0.188 0.308 60 F C -1.672 174.174 175.800 0.078 0.000 1.097 60 F CA -1.643 56.349 58.000 -0.013 0.000 0.953 60 F CB 4.070 43.081 39.000 0.018 0.000 1.287 60 F HN -0.755 7.617 8.300 0.120 0.000 0.446 61 V N -2.860 117.129 119.914 0.126 0.000 2.384 61 V HA 0.417 4.651 4.120 0.190 0.000 0.287 61 V C -2.161 173.959 176.094 0.044 0.000 1.020 61 V CA -0.887 61.465 62.300 0.088 0.000 0.850 61 V CB 1.885 33.615 31.823 -0.156 0.000 0.987 61 V HN 0.489 8.724 8.190 0.075 0.000 0.436 62 Y N 7.333 127.539 120.300 -0.157 0.000 2.417 62 Y HA 0.832 5.545 4.550 -0.146 -0.251 0.336 62 Y C 0.056 175.645 175.900 -0.518 0.000 0.961 62 Y CA -2.484 55.423 58.100 -0.323 0.000 1.215 62 Y CB 0.148 38.337 38.460 -0.451 0.000 1.120 62 Y HN 0.631 9.036 8.280 0.414 0.124 0.499 63 T N 2.938 117.427 114.554 -0.108 0.000 2.932 63 T HA 0.679 4.988 4.350 -0.069 0.000 0.289 63 T C -2.423 172.319 174.700 0.070 0.000 1.039 63 T CA -4.270 57.814 62.100 -0.027 0.000 1.024 63 T CB 1.643 70.559 68.868 0.079 0.000 1.090 63 T HN 0.224 8.431 8.240 -0.056 0.000 0.496 64 P HA 0.091 4.754 4.420 0.368 -0.021 0.275 64 P C -2.042 175.329 177.300 0.118 0.000 1.227 64 P CA -0.148 63.072 63.100 0.200 0.000 0.781 64 P CB 0.571 32.371 31.700 0.166 0.000 0.906 65 A N 1.919 124.797 122.820 0.097 0.000 2.797 65 A HA 0.244 4.773 4.320 -0.008 -0.214 0.287 65 A C -0.405 177.189 177.584 0.017 0.000 1.369 65 A CA -1.171 50.874 52.037 0.013 0.000 0.968 65 A CB 0.279 19.253 19.000 -0.043 0.000 1.069 65 A HN 0.902 8.952 8.150 0.145 0.187 0.571 66 M N -0.995 118.632 119.600 0.046 0.000 2.513 66 M HA 0.121 4.621 4.480 0.034 0.000 0.291 66 M C 0.030 176.358 176.300 0.047 0.000 1.190 66 M CA -0.373 54.954 55.300 0.046 0.000 0.960 66 M CB 1.526 34.164 32.600 0.063 0.000 1.517 66 M HN -0.401 7.833 8.290 0.064 0.094 0.499 67 E N -0.276 119.953 120.200 0.049 0.000 2.030 67 E HA -0.127 4.264 4.350 0.069 0.000 0.189 67 E C 0.486 177.128 176.600 0.071 0.000 0.974 67 E CA 2.196 58.631 56.400 0.059 0.000 0.807 67 E CB 0.385 30.113 29.700 0.046 0.000 0.771 67 E HN 0.344 8.730 8.360 0.043 0.000 0.451 68 S N -2.333 113.402 115.700 0.059 0.000 2.720 68 S HA -0.043 4.462 4.470 0.060 0.000 0.222 68 S C 0.549 175.189 174.600 0.067 0.000 0.958 68 S CA 0.671 58.906 58.200 0.058 0.000 0.943 68 S CB 0.102 63.330 63.200 0.045 0.000 0.779 68 S HN -0.126 8.214 8.310 0.051 0.000 0.526 69 V N -0.742 119.218 119.914 0.076 0.000 3.134 69 V HA -0.034 4.132 4.120 0.077 0.000 0.313 69 V C -1.197 174.956 176.094 0.097 0.000 1.069 69 V CA -0.148 62.201 62.300 0.082 0.000 1.048 69 V CB 2.438 34.310 31.823 0.083 0.000 1.119 69 V HN -0.528 7.592 8.190 0.074 0.114 0.461 70 c N 6.687 125.347 118.600 0.100 0.000 2.626 70 c HA 0.336 4.987 4.570 0.135 0.000 0.356 70 c C 0.068 174.234 174.090 0.127 0.000 1.398 70 c CA -1.834 54.565 56.329 0.116 0.000 1.678 70 c CB -2.282 40.290 42.510 0.103 0.000 2.430 70 c HN 0.296 8.584 8.230 0.096 0.000 0.561 71 G N 1.965 110.826 108.800 0.101 0.000 2.833 71 G HA2 -0.225 3.802 3.960 0.112 0.000 0.186 71 G HA3 -0.225 3.752 3.960 0.028 0.000 0.186 71 G C -1.906 173.118 174.900 0.207 0.000 1.437 71 G CA 2.240 47.401 45.100 0.101 0.000 0.813 71 G HN -0.290 7.989 8.290 0.084 0.062 0.663 72 Y N -1.090 119.198 120.300 -0.019 0.000 2.462 72 Y HA 0.038 4.614 4.550 0.043 0.000 0.316 72 Y C -2.151 173.738 175.900 -0.018 0.000 1.163 72 Y CA -0.694 57.416 58.100 0.018 0.000 1.421 72 Y CB 0.199 38.691 38.460 0.053 0.000 1.149 72 Y HN -0.213 8.072 8.280 0.008 0.000 0.513 73 F N 7.088 126.934 119.950 -0.173 0.000 2.516 73 F HA -0.087 4.447 4.527 0.011 0.000 0.351 73 F C -0.785 174.810 175.800 -0.342 0.000 1.208 73 F CA 0.804 58.715 58.000 -0.149 0.000 1.073 73 F CB -0.715 38.210 39.000 -0.125 0.000 1.203 73 F HN 0.184 8.525 8.300 0.068 0.000 0.602 74 H N 6.448 125.352 119.070 -0.277 0.000 2.594 74 H HA 0.177 4.325 4.556 -0.681 0.000 0.304 74 H C -0.893 174.264 175.328 -0.286 0.000 1.068 74 H CA -0.310 55.403 56.048 -0.557 0.000 1.308 74 H CB 0.846 29.957 29.762 -1.085 0.000 1.409 74 H HN -0.106 8.206 8.280 0.054 0.000 0.460 75 R N 7.158 127.360 120.500 -0.496 0.000 2.860 75 R HA 0.265 4.372 4.340 -0.388 0.000 0.282 75 R C -1.566 174.547 176.300 -0.312 0.000 1.408 75 R CA -1.151 54.729 56.100 -0.368 0.000 1.636 75 R CB -1.612 28.598 30.300 -0.151 0.000 1.187 75 R HN 0.450 8.510 8.270 -0.351 0.000 0.611 76 S N -0.159 115.200 115.700 -0.568 0.000 2.653 76 S HA 0.178 4.729 4.470 0.134 0.000 0.268 76 S C -0.956 173.697 174.600 0.087 0.000 1.153 76 S CA -0.298 57.875 58.200 -0.046 0.000 1.036 76 S CB 1.765 65.115 63.200 0.250 0.000 1.103 76 S HN 0.005 7.591 8.310 -1.206 0.000 0.466 77 H N 0.903 119.983 119.070 0.017 0.000 2.551 77 H HA 0.037 4.660 4.556 0.112 0.000 0.271 77 H C -0.478 174.926 175.328 0.127 0.000 0.984 77 H CA -0.511 55.584 56.048 0.078 0.000 1.164 77 H CB 0.388 30.173 29.762 0.039 0.000 1.437 77 H HN 0.201 8.874 8.280 0.655 0.000 0.550 78 N N 0.294 118.882 118.700 -0.187 0.000 2.416 78 N HA -0.060 4.540 4.740 -0.232 0.000 0.265 78 N C 0.850 176.397 175.510 0.062 0.000 1.195 78 N CA -0.015 52.951 53.050 -0.140 0.000 0.943 78 N CB 0.282 38.695 38.487 -0.123 0.000 1.115 78 N HN -0.253 7.995 8.380 -0.119 0.061 0.481 79 R N 6.255 126.785 120.500 0.050 0.000 2.323 79 R HA 0.032 4.615 4.340 0.126 -0.166 0.198 79 R C -0.206 176.129 176.300 0.058 0.000 0.988 79 R CA 1.652 57.800 56.100 0.080 0.000 1.041 79 R CB -0.225 30.111 30.300 0.061 0.000 0.926 79 R HN 0.296 8.571 8.270 0.008 0.000 0.476 80 S N -2.826 112.898 115.700 0.039 0.000 2.539 80 S HA 0.035 4.520 4.470 0.025 0.000 0.221 80 S C -0.860 173.760 174.600 0.035 0.000 0.987 80 S CA 0.155 58.371 58.200 0.027 0.000 0.929 80 S CB 0.257 63.461 63.200 0.008 0.000 0.832 80 S HN -0.244 8.128 8.310 0.023 -0.049 0.492 81 E N 2.301 122.544 120.200 0.071 0.000 2.130 81 E HA 0.121 4.471 4.350 -0.000 0.000 0.284 81 E C -1.165 175.494 176.600 0.098 0.000 1.018 81 E CA -1.585 54.847 56.400 0.054 0.000 0.817 81 E CB 1.002 30.742 29.700 0.067 0.000 1.078 81 E HN -0.909 7.348 8.360 0.103 0.164 0.396 82 E N 5.793 125.995 120.200 0.004 0.000 2.410 82 E HA -0.152 4.329 4.350 0.090 -0.076 0.255 82 E C -0.897 175.676 176.600 -0.044 0.000 1.194 82 E CA 1.920 58.338 56.400 0.030 0.000 0.955 82 E CB 1.098 30.805 29.700 0.011 0.000 0.988 82 E HN 0.305 8.652 8.360 -0.021 0.000 0.461 83 F N -3.740 116.257 119.950 0.078 0.000 2.779 83 F HA 0.110 4.803 4.527 0.174 -0.061 0.316 83 F C -2.302 173.527 175.800 0.048 0.000 1.164 83 F CA 0.035 58.108 58.000 0.121 0.000 0.924 83 F CB 4.868 43.975 39.000 0.178 0.000 1.348 83 F HN 0.185 8.562 8.300 0.129 0.000 0.467 84 L N 0.015 121.455 121.223 0.362 0.000 2.356 84 L HA 0.420 4.705 4.340 -0.093 0.000 0.277 84 L C -2.299 174.633 176.870 0.102 0.000 0.996 84 L CA -0.803 54.101 54.840 0.106 0.000 0.822 84 L CB 2.943 45.067 42.059 0.109 0.000 1.256 84 L HN 0.239 8.756 8.230 0.610 0.080 0.413 85 I N 4.719 125.254 120.570 -0.060 0.000 2.476 85 I HA 0.163 4.381 4.170 0.080 0.000 0.281 85 I C -2.430 173.638 176.117 -0.081 0.000 1.040 85 I CA -0.777 60.507 61.300 -0.026 0.000 1.094 85 I CB 2.730 40.677 38.000 -0.088 0.000 1.219 85 I HN 0.530 8.531 8.210 -0.188 0.096 0.450 86 A N 8.005 130.833 122.820 0.012 0.000 2.252 86 A HA 0.417 4.660 4.320 -0.129 0.000 0.309 86 A C -1.425 176.181 177.584 0.038 0.000 1.285 86 A CA -1.448 50.583 52.037 -0.010 0.000 0.900 86 A CB 1.130 20.188 19.000 0.096 0.000 1.157 86 A HN 0.509 8.730 8.150 0.119 0.000 0.536 87 G N 3.155 111.954 108.800 -0.002 0.000 2.691 87 G HA2 0.115 4.113 3.960 0.063 0.000 0.298 87 G HA3 0.115 4.198 3.960 0.034 -0.102 0.298 87 G C -2.366 172.544 174.900 0.016 0.000 1.471 87 G CA 0.523 45.642 45.100 0.032 0.000 0.912 87 G HN 0.798 8.940 8.290 -0.049 0.118 0.553 88 K N 1.204 121.623 120.400 0.032 0.000 2.098 88 K HA 0.188 4.511 4.320 -0.004 -0.006 0.244 88 K C -1.080 175.512 176.600 -0.013 0.000 1.014 88 K CA -1.250 55.038 56.287 0.002 0.000 0.917 88 K CB 2.801 35.296 32.500 -0.007 0.000 1.072 88 K HN 0.185 8.467 8.250 0.053 0.000 0.477 89 L N -0.284 120.907 121.223 -0.054 0.000 2.343 89 L HA 0.247 4.703 4.340 -0.043 -0.142 0.275 89 L C -0.536 176.218 176.870 -0.194 0.000 1.056 89 L CA -0.624 54.164 54.840 -0.086 0.000 0.804 89 L CB 1.468 43.483 42.059 -0.073 0.000 1.203 89 L HN -0.021 8.179 8.230 -0.050 0.000 0.440 90 Q N 2.993 122.632 119.800 -0.268 0.000 2.381 90 Q HA 0.160 4.295 4.340 -0.341 0.000 0.263 90 Q C -1.096 174.773 176.000 -0.218 0.000 1.030 90 Q CA -0.863 54.710 55.803 -0.383 0.000 0.772 90 Q CB 2.125 30.344 28.738 -0.865 0.000 1.232 90 Q HN 1.205 9.242 8.270 -0.168 0.132 0.476 91 D N 4.921 125.226 120.400 -0.158 0.000 2.845 91 D HA -0.374 4.214 4.640 -0.086 0.000 0.229 91 D C -0.371 175.865 176.300 -0.107 0.000 1.170 91 D CA 1.282 55.218 54.000 -0.107 0.000 0.717 91 D CB -0.633 40.116 40.800 -0.086 0.000 1.073 91 D HN 0.591 8.866 8.370 -0.158 0.000 0.424 92 G N -5.043 103.685 108.800 -0.121 0.000 3.031 92 G HA2 -0.352 3.558 3.960 -0.084 0.000 0.198 92 G HA3 -0.352 3.542 3.960 -0.110 0.000 0.198 92 G C -0.948 173.850 174.900 -0.170 0.000 1.242 92 G CA -0.196 44.834 45.100 -0.117 0.000 0.878 92 G HN -0.416 7.752 8.290 -0.128 0.045 0.493 93 L N 2.557 123.597 121.223 -0.305 0.000 2.417 93 L HA 0.096 4.132 4.340 -0.507 0.000 0.268 93 L C -0.209 176.538 176.870 -0.205 0.000 1.158 93 L CA -0.929 53.562 54.840 -0.582 0.000 0.819 93 L CB -0.554 40.581 42.059 -1.539 0.000 1.112 93 L HN -0.240 7.811 8.230 -0.298 0.000 0.458 94 L N 2.318 123.499 121.223 -0.071 0.000 2.464 94 L HA 0.021 4.511 4.340 0.072 -0.107 0.264 94 L C -1.045 175.982 176.870 0.260 0.000 1.199 94 L CA 0.164 55.071 54.840 0.111 0.000 0.818 94 L CB 1.436 43.547 42.059 0.087 0.000 1.102 94 L HN 0.405 8.581 8.230 -0.089 0.000 0.473 95 H N 3.235 122.310 119.070 0.009 0.000 2.771 95 H HA 0.811 5.632 4.556 0.089 -0.211 0.361 95 H C -1.158 174.191 175.328 0.034 0.000 1.108 95 H CA -1.283 54.784 56.048 0.033 0.000 1.201 95 H CB 3.592 33.344 29.762 -0.015 0.000 1.681 95 H HN -0.035 8.355 8.280 0.184 0.000 0.534 96 I N -2.959 117.677 120.570 0.111 0.000 3.181 96 I HA 0.437 4.684 4.170 0.130 0.000 0.311 96 I C -2.659 173.556 176.117 0.164 0.000 1.287 96 I CA -2.310 59.061 61.300 0.118 0.000 0.958 96 I CB 3.499 41.529 38.000 0.049 0.000 1.294 96 I HN -0.298 7.947 8.210 0.058 0.000 0.467 97 T N -4.833 109.840 114.554 0.199 0.000 2.853 97 T HA 0.634 5.630 4.350 0.207 -0.522 0.311 97 T C 1.034 175.843 174.700 0.183 0.000 1.307 97 T CA -1.094 61.120 62.100 0.190 0.000 1.019 97 T CB 3.179 72.129 68.868 0.137 0.000 1.264 97 T HN -0.081 8.278 8.240 0.199 0.000 0.497 98 T N -1.132 113.504 114.554 0.136 0.000 3.228 98 T HA -0.181 4.200 4.350 0.051 0.000 0.261 98 T C -0.145 174.586 174.700 0.052 0.000 1.171 98 T CA 2.173 64.316 62.100 0.071 0.000 1.056 98 T CB -0.220 68.680 68.868 0.053 0.000 0.938 98 T HN 0.505 8.709 8.240 0.138 0.119 0.539 99 c N 0.273 118.916 118.600 0.072 0.000 3.115 99 c HA 0.342 4.928 4.570 0.027 0.000 0.277 99 c C -0.791 173.344 174.090 0.075 0.000 1.460 99 c CA -1.881 54.480 56.329 0.052 0.000 1.789 99 c CB -1.589 40.950 42.510 0.048 0.000 2.674 99 c HN 0.191 8.361 8.230 0.097 0.118 0.582 100 S N 0.260 116.024 115.700 0.107 0.000 2.578 100 S HA 0.171 4.733 4.470 0.152 0.000 0.301 100 S C -1.501 173.212 174.600 0.187 0.000 1.091 100 S CA -0.801 57.491 58.200 0.153 0.000 1.032 100 S CB 2.335 65.632 63.200 0.162 0.000 1.064 100 S HN -0.459 7.749 8.310 0.109 0.167 0.508 101 F N 5.284 125.295 119.950 0.102 0.000 2.502 101 F HA -0.128 4.461 4.527 0.103 0.000 0.361 101 F C -2.306 173.543 175.800 0.081 0.000 1.157 101 F CA 0.762 58.825 58.000 0.105 0.000 1.096 101 F CB -0.372 38.720 39.000 0.153 0.000 1.141 101 F HN 0.350 8.872 8.300 0.370 0.000 0.579 102 V N 6.367 126.418 119.914 0.229 0.000 2.555 102 V HA 0.323 4.800 4.120 0.342 -0.153 0.283 102 V C -1.808 174.415 176.094 0.214 0.000 1.020 102 V CA -0.997 61.473 62.300 0.283 0.000 0.883 102 V CB 2.192 34.224 31.823 0.348 0.000 1.030 102 V HN -0.442 7.745 8.190 -0.005 0.000 0.448 103 A N 5.947 128.939 122.820 0.287 0.000 2.581 103 A HA 0.486 5.035 4.320 0.382 0.000 0.290 103 A C -3.513 174.313 177.584 0.403 0.000 1.119 103 A CA -1.922 50.299 52.037 0.307 0.000 0.670 103 A CB 1.616 20.665 19.000 0.082 0.000 1.280 103 A HN -0.238 8.114 8.150 0.338 0.000 0.425 104 P HA -0.010 4.015 4.420 -0.658 0.000 0.262 104 P C 0.440 177.733 177.300 -0.012 0.000 1.199 104 P CA -0.244 62.737 63.100 -0.199 0.000 0.763 104 P CB 0.323 31.838 31.700 -0.308 0.000 0.790 105 W N 7.399 128.587 121.300 -0.187 0.000 2.302 105 W HA -0.495 4.067 4.660 -0.164 0.000 0.320 105 W C 0.945 177.393 176.519 -0.118 0.000 1.241 105 W CA 3.709 60.967 57.345 -0.145 0.000 1.264 105 W CB 0.152 29.544 29.460 -0.112 0.000 1.154 105 W HN 0.398 8.585 8.180 0.145 0.080 0.483 106 N N -2.999 115.707 118.700 0.011 0.000 2.405 106 N HA -0.388 4.308 4.740 -0.073 0.000 0.189 106 N C 1.482 176.910 175.510 -0.136 0.000 1.021 106 N CA 2.915 55.917 53.050 -0.080 0.000 0.891 106 N CB -0.801 37.645 38.487 -0.068 0.000 0.955 106 N HN 0.311 8.761 8.380 0.100 -0.010 0.443 107 S N -1.092 114.523 115.700 -0.141 0.000 2.556 107 S HA -0.034 4.377 4.470 -0.099 0.000 0.216 107 S C -0.049 174.468 174.600 -0.139 0.000 0.970 107 S CA 0.330 58.462 58.200 -0.113 0.000 0.912 107 S CB 0.479 63.636 63.200 -0.073 0.000 0.790 107 S HN -0.168 7.842 8.310 -0.129 0.222 0.504 108 L N 1.221 122.291 121.223 -0.255 0.000 2.439 108 L HA 0.131 4.373 4.340 -0.164 0.000 0.259 108 L C -0.405 176.291 176.870 -0.291 0.000 1.129 108 L CA -0.069 54.584 54.840 -0.313 0.000 0.803 108 L CB 1.552 43.232 42.059 -0.631 0.000 1.161 108 L HN 0.116 7.943 8.230 -0.318 0.213 0.462 109 S N 1.775 117.357 115.700 -0.198 0.000 2.572 109 S HA -0.031 4.376 4.470 -0.105 0.000 0.279 109 S C 0.631 175.117 174.600 -0.190 0.000 1.341 109 S CA -0.103 58.019 58.200 -0.131 0.000 1.043 109 S CB 0.524 63.703 63.200 -0.035 0.000 0.887 109 S HN 0.030 8.251 8.310 -0.149 0.000 0.516 110 L N -0.610 120.543 121.223 -0.118 0.000 2.191 110 L HA -0.213 4.053 4.340 -0.124 0.000 0.212 110 L C 1.498 178.349 176.870 -0.033 0.000 1.103 110 L CA 3.077 57.868 54.840 -0.082 0.000 0.769 110 L CB -1.478 40.560 42.059 -0.034 0.000 0.908 110 L HN 0.258 8.439 8.230 -0.081 0.000 0.438 111 A N -0.880 121.931 122.820 -0.015 0.000 1.935 111 A HA -0.115 4.235 4.320 0.049 0.000 0.214 111 A C 1.733 179.337 177.584 0.032 0.000 1.178 111 A CA 2.794 54.851 52.037 0.033 0.000 0.640 111 A CB -0.825 18.205 19.000 0.050 0.000 0.825 111 A HN 0.103 8.203 8.150 -0.024 0.035 0.447 112 Q N -2.708 117.075 119.800 -0.027 0.000 2.403 112 Q HA -0.068 4.140 4.340 -0.221 0.000 0.203 112 Q C 2.268 178.172 176.000 -0.160 0.000 0.932 112 Q CA 2.169 57.903 55.803 -0.114 0.000 0.945 112 Q CB -0.342 28.396 28.738 0.000 0.000 1.045 112 Q HN 0.545 8.684 8.270 -0.044 0.104 0.511 113 R N -0.956 119.405 120.500 -0.232 0.000 2.090 113 R HA -0.172 3.446 4.340 -1.204 0.000 0.219 113 R C 1.963 178.444 176.300 0.302 0.000 1.100 113 R CA 3.155 59.011 56.100 -0.407 0.000 0.991 113 R CB 0.170 30.185 30.300 -0.476 0.000 0.893 113 R HN 0.299 8.312 8.270 -0.147 0.169 0.443 114 R N -0.821 119.798 120.500 0.197 0.000 2.062 114 R HA -0.139 4.410 4.340 0.348 0.000 0.229 114 R C 2.151 178.604 176.300 0.254 0.000 1.128 114 R CA 2.501 58.755 56.100 0.257 0.000 0.960 114 R CB -1.325 29.072 30.300 0.162 0.000 0.855 114 R HN -0.520 7.708 8.270 0.085 0.093 0.432 115 G N -1.284 107.592 108.800 0.128 0.000 2.547 115 G HA2 -0.356 3.772 3.960 0.279 0.000 0.221 115 G HA3 -0.356 3.544 3.960 -0.099 0.000 0.221 115 G C 1.128 176.004 174.900 -0.040 0.000 1.140 115 G CA 2.280 47.425 45.100 0.075 0.000 0.760 115 G HN 0.706 8.917 8.290 0.090 0.132 0.583 116 F N -1.942 117.979 119.950 -0.050 0.000 2.456 116 F HA -0.028 4.773 4.527 0.458 0.000 0.298 116 F C 0.666 176.946 175.800 0.801 0.000 1.104 116 F CA 2.442 60.665 58.000 0.372 0.000 1.435 116 F CB 0.249 39.425 39.000 0.294 0.000 1.078 116 F HN -0.711 7.713 8.300 0.216 0.005 0.546 117 T N -2.536 112.521 114.554 0.838 0.000 3.043 117 T HA -0.035 4.592 4.350 0.462 0.000 0.263 117 T C 0.145 175.029 174.700 0.306 0.000 1.094 117 T CA 1.739 64.158 62.100 0.532 0.000 1.127 117 T CB 0.589 69.692 68.868 0.392 0.000 0.905 117 T HN 0.020 8.490 8.240 0.690 0.184 0.490 118 K N -2.831 117.741 120.400 0.286 0.000 2.711 118 K HA 0.176 4.585 4.320 0.147 0.000 0.197 118 K C -0.187 176.484 176.600 0.119 0.000 1.535 118 K CA 0.959 57.347 56.287 0.169 0.000 1.170 118 K CB 1.173 33.748 32.500 0.124 0.000 1.596 118 K HN 0.229 8.446 8.250 0.324 0.228 0.584 119 T N -1.683 112.960 114.554 0.148 0.000 3.014 119 T HA 0.128 4.485 4.350 0.012 0.000 0.250 119 T C 0.851 175.525 174.700 -0.043 0.000 1.060 119 T CA 1.236 63.389 62.100 0.088 0.000 1.040 119 T CB 0.878 69.861 68.868 0.192 0.000 0.971 119 T HN -0.722 7.542 8.240 0.210 0.101 0.497 120 Y N 0.660 120.614 120.300 -0.577 0.000 2.532 120 Y HA 0.167 4.329 4.550 -0.744 -0.058 0.283 120 Y C 0.209 174.956 175.900 -1.922 0.000 1.181 120 Y CA -0.931 56.484 58.100 -1.142 0.000 1.256 120 Y CB -0.784 36.864 38.460 -1.353 0.000 1.112 120 Y HN 0.409 8.626 8.280 0.023 0.076 0.521 121 T N -3.482 110.486 114.554 -0.977 0.000 3.014 121 T HA -0.012 3.927 4.350 -0.685 0.000 0.250 121 T C 0.143 174.731 174.700 -0.187 0.000 1.060 121 T CA 0.735 62.535 62.100 -0.499 0.000 1.040 121 T CB 0.453 69.384 68.868 0.105 0.000 0.971 121 T HN -0.149 7.719 8.240 -0.509 0.066 0.497 122 V N -2.109 117.673 119.914 -0.221 0.000 3.473 122 V HA 0.174 4.237 4.120 -0.094 0.000 0.253 122 V C 0.670 176.655 176.094 -0.180 0.000 1.340 122 V CA -0.544 61.673 62.300 -0.139 0.000 1.103 122 V CB 0.611 32.380 31.823 -0.090 0.000 0.881 122 V HN -0.669 7.267 8.190 -0.313 0.065 0.451 123 G N -0.087 108.549 108.800 -0.274 0.000 3.993 123 G HA2 0.327 4.147 3.960 -0.233 0.000 0.294 123 G HA3 0.327 4.111 3.960 -0.294 0.000 0.294 123 G C -0.495 174.112 174.900 -0.488 0.000 1.043 123 G CA -0.828 44.086 45.100 -0.310 0.000 0.839 123 G HN -0.643 7.454 8.290 -0.322 0.000 0.516 124 c N -2.051 116.258 118.600 -0.486 0.000 2.391 124 c HA -0.302 3.832 4.570 -0.745 -0.011 0.276 124 c C 0.826 174.666 174.090 -0.417 0.000 1.191 124 c CA 0.130 56.152 56.329 -0.511 0.000 1.808 124 c CB -0.998 41.372 42.510 -0.233 0.000 2.095 124 c HN 0.087 8.002 8.230 -0.406 0.072 0.478 125 E N 1.795 121.824 120.200 -0.284 0.000 2.637 125 E HA -0.355 4.032 4.350 -0.119 -0.108 0.231 125 E C -0.555 175.892 176.600 -0.254 0.000 1.226 125 E CA -0.034 56.245 56.400 -0.200 0.000 0.950 125 E CB -1.523 28.082 29.700 -0.157 0.000 1.049 125 E HN 0.019 8.202 8.360 -0.251 0.026 0.494 126 E N 0.000 120.085 120.200 -0.191 0.000 2.725 126 E HA 0.000 4.210 4.350 -0.234 0.000 0.291 126 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 126 E CB 0.000 29.732 29.700 0.054 0.000 0.812 126 E HN 0.000 8.291 8.360 -0.109 0.003 0.440