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 2gm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLNQEHPDY TYALRAADGR HAKVNEQILQ QSFILMPDEL VEHWPVPSLG DATA SEQUENCE QLQPAHMDAV LALNPAVILL GTGERQQFPS TDVLAACLTR GIGLEAMTNA DATA SEQUENCE AAARTYNVLA SEGRRVALAM IVGGLEHHHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 P HA 0.127 4.536 4.420 -0.019 0.000 0.270 2 P C -1.227 176.057 177.300 -0.026 0.000 1.242 2 P CA 0.109 63.196 63.100 -0.021 0.000 0.768 2 P CB 0.208 31.895 31.700 -0.023 0.000 0.820 3 L N 2.295 123.503 121.223 -0.026 0.000 2.629 3 L HA 0.018 4.340 4.340 -0.031 0.000 0.230 3 L C 0.339 177.186 176.870 -0.039 0.000 1.151 3 L CA -0.202 54.620 54.840 -0.030 0.000 0.924 3 L CB 0.032 42.077 42.059 -0.024 0.000 1.137 3 L HN 0.230 8.446 8.230 -0.023 0.000 0.457 4 N N 0.601 119.277 118.700 -0.041 0.000 3.091 4 N HA 0.167 4.873 4.740 -0.056 0.000 0.255 4 N C -1.416 174.054 175.510 -0.067 0.000 1.204 4 N CA -0.177 52.842 53.050 -0.051 0.000 0.990 4 N CB -0.012 38.452 38.487 -0.038 0.000 1.260 4 N HN 0.063 8.335 8.380 -0.036 0.087 0.502 5 Q N 0.616 120.364 119.800 -0.086 0.000 3.232 5 Q HA 0.189 4.467 4.340 -0.103 0.000 0.348 5 Q C -1.385 174.514 176.000 -0.169 0.000 0.877 5 Q CA -1.293 54.447 55.803 -0.105 0.000 0.835 5 Q CB 2.283 30.976 28.738 -0.076 0.000 1.450 5 Q HN -0.251 7.968 8.270 -0.085 0.000 0.471 6 E N 0.705 120.808 120.200 -0.161 0.000 5.234 6 E HA -0.204 4.092 4.350 -0.090 0.000 0.170 6 E C -1.183 175.098 176.600 -0.531 0.000 1.556 6 E CA 0.414 56.672 56.400 -0.236 0.000 1.185 6 E CB -0.962 28.588 29.700 -0.249 0.000 1.023 6 E HN 0.317 8.613 8.360 -0.106 0.000 0.337 7 H N -3.834 115.212 119.070 -0.040 0.000 2.506 7 H HA -0.136 4.380 4.556 -0.067 0.000 0.323 7 H C -1.660 173.644 175.328 -0.041 0.000 1.076 7 H CA -0.174 55.847 56.048 -0.044 0.000 1.108 7 H CB -1.826 27.923 29.762 -0.022 0.000 1.569 7 H HN 0.219 8.504 8.280 0.007 0.000 0.399 8 P HA 0.003 4.397 4.420 -0.043 0.000 0.240 8 P C -0.415 176.855 177.300 -0.050 0.000 1.190 8 P CA -0.006 63.054 63.100 -0.066 0.000 0.781 8 P CB 1.004 32.649 31.700 -0.092 0.000 0.931 9 D N -3.451 116.882 120.400 -0.112 0.000 3.395 9 D HA -0.281 4.173 4.640 -0.310 0.000 0.238 9 D C -1.327 174.749 176.300 -0.373 0.000 1.741 9 D CA 1.471 55.346 54.000 -0.208 0.000 1.135 9 D CB -0.096 40.701 40.800 -0.004 0.000 0.767 9 D HN -0.071 8.179 8.370 -0.105 0.057 0.934 10 Y N 0.533 120.754 120.300 -0.133 0.000 2.330 10 Y HA 0.152 4.628 4.550 -0.123 0.000 0.336 10 Y C 0.288 176.009 175.900 -0.298 0.000 1.036 10 Y CA -0.522 57.455 58.100 -0.205 0.000 1.125 10 Y CB 1.217 39.529 38.460 -0.247 0.000 1.194 10 Y HN 0.123 8.373 8.280 -0.050 0.000 0.469 11 T N 6.285 120.835 114.554 -0.008 0.000 2.761 11 T HA -0.077 4.322 4.350 0.080 0.000 0.287 11 T C -0.278 174.426 174.700 0.006 0.000 0.931 11 T CA 0.739 62.855 62.100 0.027 0.000 1.164 11 T CB -0.075 68.828 68.868 0.059 0.000 0.876 11 T HN 0.142 8.411 8.240 0.048 0.000 0.534 12 Y N 6.400 126.764 120.300 0.107 0.000 2.497 12 Y HA -0.285 4.454 4.550 0.082 -0.140 0.334 12 Y C -0.223 175.737 175.900 0.100 0.000 1.199 12 Y CA 0.646 58.801 58.100 0.093 0.000 1.425 12 Y CB 0.538 39.049 38.460 0.084 0.000 1.291 12 Y HN 0.077 8.571 8.280 0.357 0.000 0.562 13 A N 4.096 127.051 122.820 0.224 0.000 2.371 13 A HA 0.331 4.775 4.320 0.207 0.000 0.311 13 A C -2.368 175.311 177.584 0.159 0.000 1.068 13 A CA -1.529 50.614 52.037 0.177 0.000 0.744 13 A CB 2.706 21.775 19.000 0.116 0.000 1.239 13 A HN 0.668 9.340 8.150 0.199 -0.402 0.435 14 L N 3.050 124.368 121.223 0.160 0.000 2.315 14 L HA 0.034 4.443 4.340 0.116 0.000 0.283 14 L C -0.109 176.823 176.870 0.102 0.000 1.089 14 L CA 0.214 55.130 54.840 0.126 0.000 0.833 14 L CB 0.339 42.468 42.059 0.116 0.000 1.170 14 L HN 0.367 8.713 8.230 0.194 0.000 0.442 15 R N 8.467 129.016 120.500 0.082 0.000 2.075 15 R HA 0.064 4.442 4.340 0.064 0.000 0.220 15 R C -0.679 175.658 176.300 0.061 0.000 1.118 15 R CA 0.871 57.009 56.100 0.064 0.000 0.986 15 R CB 1.206 31.535 30.300 0.050 0.000 0.884 15 R HN 0.572 8.891 8.270 0.080 0.000 0.439 16 A N -4.093 118.766 122.820 0.065 0.000 2.540 16 A HA 0.210 4.564 4.320 0.058 0.000 0.297 16 A C -3.122 174.505 177.584 0.073 0.000 1.056 16 A CA 0.040 52.114 52.037 0.061 0.000 0.700 16 A CB 2.755 21.785 19.000 0.051 0.000 1.280 16 A HN -0.650 7.541 8.150 0.069 0.000 0.398 17 A N 3.409 126.268 122.820 0.066 0.000 2.323 17 A HA 0.654 5.147 4.320 0.094 -0.117 0.305 17 A C -0.763 176.849 177.584 0.048 0.000 1.275 17 A CA -1.014 51.065 52.037 0.071 0.000 0.804 17 A CB 1.557 20.595 19.000 0.063 0.000 1.152 17 A HN 0.293 8.476 8.150 0.055 0.000 0.487 18 D N 2.120 122.549 120.400 0.049 0.000 2.289 18 D HA -0.104 4.547 4.640 0.018 0.000 0.207 18 D C 1.309 177.607 176.300 -0.004 0.000 0.966 18 D CA 0.520 54.532 54.000 0.021 0.000 0.868 18 D CB 0.646 41.458 40.800 0.020 0.000 0.943 18 D HN -0.166 8.249 8.370 0.074 0.000 0.514 19 G N -0.403 108.397 108.800 -0.000 0.000 2.428 19 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.199 19 G HA3 -0.318 3.623 3.960 -0.031 0.000 0.199 19 G C -0.411 174.465 174.900 -0.040 0.000 1.005 19 G CA 0.123 45.211 45.100 -0.020 0.000 0.671 19 G HN -0.456 7.824 8.290 0.027 0.027 0.485 20 R N -0.708 119.732 120.500 -0.099 0.000 2.221 20 R HA 0.200 4.426 4.340 -0.110 0.048 0.195 20 R C -0.366 175.811 176.300 -0.205 0.000 0.956 20 R CA 0.496 56.473 56.100 -0.205 0.000 1.064 20 R CB 2.019 32.102 30.300 -0.362 0.000 1.049 20 R HN 0.321 8.848 8.270 -0.101 -0.318 0.534 21 H N -1.991 117.111 119.070 0.052 0.000 2.797 21 H HA 0.524 5.243 4.556 0.070 -0.120 0.372 21 H C -2.240 173.135 175.328 0.078 0.000 1.168 21 H CA -1.778 54.306 56.048 0.061 0.000 1.163 21 H CB 4.111 33.898 29.762 0.042 0.000 1.778 21 H HN -0.294 8.446 8.280 -0.065 -0.499 0.551 22 A N -1.061 121.900 122.820 0.235 0.000 2.335 22 A HA 0.403 4.824 4.320 0.168 0.000 0.304 22 A C -2.095 175.547 177.584 0.098 0.000 1.118 22 A CA -1.422 50.729 52.037 0.190 0.000 0.757 22 A CB 2.471 21.675 19.000 0.341 0.000 1.188 22 A HN 0.907 9.192 8.150 0.224 0.000 0.460 23 K N 5.616 126.066 120.400 0.084 0.000 2.257 23 K HA 0.411 4.893 4.320 0.011 -0.156 0.270 23 K C -1.191 175.434 176.600 0.042 0.000 1.098 23 K CA -1.529 54.783 56.287 0.042 0.000 0.943 23 K CB 0.122 32.649 32.500 0.044 0.000 1.316 23 K HN 0.841 9.152 8.250 0.100 0.000 0.447 24 V N 6.400 126.317 119.914 0.006 0.000 2.320 24 V HA 0.074 4.236 4.120 0.070 0.000 0.265 24 V C -0.138 175.990 176.094 0.057 0.000 1.048 24 V CA -0.473 61.844 62.300 0.029 0.000 0.865 24 V CB -1.612 30.181 31.823 -0.051 0.000 1.043 24 V HN 0.737 8.903 8.190 -0.039 0.000 0.474 25 N N 7.790 126.535 118.700 0.075 0.000 3.594 25 N HA -0.466 4.305 4.740 0.050 0.000 0.203 25 N C 0.031 175.556 175.510 0.025 0.000 0.298 25 N CA 3.300 56.384 53.050 0.058 0.000 2.288 25 N CB -1.208 37.328 38.487 0.081 0.000 1.381 25 N HN 0.615 9.044 8.380 0.081 0.000 0.377 26 E N 0.336 120.546 120.200 0.017 0.000 2.676 26 E HA 0.203 4.550 4.350 -0.004 0.000 0.225 26 E C -1.739 174.852 176.600 -0.015 0.000 0.944 26 E CA -0.436 55.962 56.400 -0.004 0.000 1.156 26 E CB 1.863 31.555 29.700 -0.014 0.000 1.117 26 E HN 0.006 8.386 8.360 0.033 0.000 0.523 27 Q N 1.610 121.400 119.800 -0.017 0.000 2.296 27 Q HA 0.116 4.425 4.340 -0.050 0.000 0.257 27 Q C -1.748 174.204 176.000 -0.081 0.000 0.942 27 Q CA -0.610 55.161 55.803 -0.053 0.000 0.939 27 Q CB 1.371 30.069 28.738 -0.067 0.000 1.198 27 Q HN -0.022 8.135 8.270 0.003 0.115 0.429 28 I N 7.488 128.005 120.570 -0.088 0.000 2.291 28 I HA 0.312 4.639 4.170 -0.066 -0.197 0.290 28 I C -0.427 175.618 176.117 -0.120 0.000 1.050 28 I CA -0.958 60.284 61.300 -0.096 0.000 1.245 28 I CB -0.027 37.901 38.000 -0.121 0.000 1.405 28 I HN 0.454 8.614 8.210 -0.084 0.000 0.478 29 L N 7.740 128.895 121.223 -0.114 0.000 2.309 29 L HA 0.299 4.571 4.340 -0.113 0.000 0.282 29 L C -0.662 176.246 176.870 0.063 0.000 1.036 29 L CA -0.759 54.019 54.840 -0.104 0.000 0.806 29 L CB 1.537 43.389 42.059 -0.345 0.000 1.220 29 L HN 0.781 8.956 8.230 -0.092 0.000 0.429 30 Q N -1.824 118.027 119.800 0.085 0.000 2.129 30 Q HA 0.268 4.779 4.340 0.286 0.000 0.274 30 Q C -1.218 174.874 176.000 0.152 0.000 0.854 30 Q CA -1.214 54.700 55.803 0.185 0.000 1.123 30 Q CB -0.348 28.491 28.738 0.170 0.000 1.226 30 Q HN 0.493 8.781 8.270 0.030 0.000 0.454 31 Q N -3.628 116.278 119.800 0.177 0.000 3.110 31 Q HA 0.235 4.639 4.340 0.108 0.000 0.360 31 Q C -1.162 174.990 176.000 0.252 0.000 0.820 31 Q CA -1.831 54.067 55.803 0.158 0.000 0.845 31 Q CB 2.324 31.125 28.738 0.105 0.000 1.357 31 Q HN -0.600 7.742 8.270 0.224 0.062 0.480 32 S N 1.016 116.853 115.700 0.229 0.000 2.451 32 S HA 1.070 5.944 4.470 0.222 -0.271 0.301 32 S C -0.913 173.975 174.600 0.480 0.000 1.116 32 S CA -1.186 57.197 58.200 0.304 0.000 1.093 32 S CB 1.549 64.884 63.200 0.225 0.000 1.017 32 S HN 0.172 8.572 8.310 0.151 0.000 0.482 33 F N -1.027 119.065 119.950 0.238 0.000 2.662 33 F HA 0.568 5.212 4.527 0.194 0.000 0.312 33 F C -3.099 172.678 175.800 -0.038 0.000 1.113 33 F CA -1.764 56.307 58.000 0.119 0.000 0.951 33 F CB 2.766 41.789 39.000 0.038 0.000 1.344 33 F HN 0.473 8.665 8.300 -0.180 0.000 0.462 34 I N -1.050 119.527 120.570 0.012 0.000 2.382 34 I HA 0.566 4.725 4.170 -0.354 -0.201 0.286 34 I C -2.025 174.077 176.117 -0.025 0.000 1.002 34 I CA -1.276 59.910 61.300 -0.191 0.000 1.135 34 I CB 2.221 40.039 38.000 -0.304 0.000 1.288 34 I HN 0.857 9.072 8.210 0.183 0.104 0.448 35 L N 8.255 129.433 121.223 -0.075 0.000 2.287 35 L HA 0.491 4.847 4.340 0.028 0.000 0.287 35 L C -2.421 174.442 176.870 -0.012 0.000 1.022 35 L CA -0.949 53.882 54.840 -0.016 0.000 0.814 35 L CB 3.032 45.081 42.059 -0.018 0.000 1.217 35 L HN 0.911 8.903 8.230 -0.213 0.110 0.420 36 M N 4.806 124.437 119.600 0.052 0.000 2.593 36 M HA 0.660 5.252 4.480 0.186 0.000 0.290 36 M C -1.374 175.006 176.300 0.132 0.000 1.244 36 M CA -2.564 52.801 55.300 0.109 0.000 0.857 36 M CB 2.751 35.379 32.600 0.047 0.000 1.738 36 M HN 0.105 8.415 8.290 0.035 0.000 0.461 37 P HA 0.139 4.641 4.420 0.137 0.000 0.269 37 P C -1.850 175.496 177.300 0.077 0.000 1.601 37 P CA 1.151 64.315 63.100 0.107 0.000 0.831 37 P CB -1.737 30.001 31.700 0.063 0.000 1.688 38 D N -1.112 119.333 120.400 0.075 0.000 2.412 38 D HA 0.064 4.738 4.640 0.057 0.000 0.298 38 D C -1.177 175.163 176.300 0.067 0.000 1.136 38 D CA 0.350 54.386 54.000 0.059 0.000 0.988 38 D CB 2.253 43.076 40.800 0.039 0.000 1.712 38 D HN 0.211 8.489 8.370 0.081 0.141 0.503 39 E N -5.433 114.798 120.200 0.052 0.000 2.435 39 E HA 0.133 4.515 4.350 0.053 0.000 0.277 39 E C -2.593 173.993 176.600 -0.023 0.000 1.106 39 E CA -1.045 55.372 56.400 0.029 0.000 0.868 39 E CB 1.400 31.117 29.700 0.029 0.000 1.454 39 E HN -0.808 7.579 8.360 0.045 0.000 0.452 40 L N 1.379 122.549 121.223 -0.089 0.000 2.298 40 L HA 0.388 4.693 4.340 -0.059 0.000 0.284 40 L C -0.951 175.904 176.870 -0.025 0.000 1.013 40 L CA -0.626 54.148 54.840 -0.108 0.000 0.824 40 L CB 1.354 43.229 42.059 -0.307 0.000 1.221 40 L HN 0.287 8.462 8.230 -0.091 0.000 0.418 41 V N 8.478 128.410 119.914 0.030 0.000 2.304 41 V HA 0.124 4.294 4.120 0.083 0.000 0.262 41 V C -0.751 175.441 176.094 0.164 0.000 1.061 41 V CA 0.006 62.355 62.300 0.081 0.000 0.872 41 V CB -0.350 31.497 31.823 0.040 0.000 1.077 41 V HN 1.013 9.220 8.190 0.028 0.000 0.480 42 E N 7.108 127.417 120.200 0.182 0.000 2.285 42 E HA -0.244 4.203 4.350 0.161 0.000 0.194 42 E C -0.773 175.938 176.600 0.184 0.000 0.997 42 E CA 1.157 57.651 56.400 0.157 0.000 0.845 42 E CB 0.389 30.127 29.700 0.064 0.000 0.782 42 E HN 0.286 8.755 8.360 0.181 0.000 0.491 43 H N -0.879 118.273 119.070 0.137 0.000 3.008 43 H HA 0.099 4.740 4.556 0.141 0.000 0.268 43 H C -1.308 174.190 175.328 0.283 0.000 1.323 43 H CA -0.080 56.064 56.048 0.161 0.000 1.401 43 H CB -1.405 28.424 29.762 0.112 0.000 1.556 43 H HN -0.168 8.329 8.280 0.435 0.044 0.502 44 W N 6.240 127.597 121.300 0.096 0.000 2.604 44 W HA 0.429 5.140 4.660 0.085 0.000 0.302 44 W C -1.685 174.848 176.519 0.022 0.000 1.013 44 W CA -3.011 54.375 57.345 0.068 0.000 1.338 44 W CB 2.567 32.061 29.460 0.056 0.000 1.233 44 W HN -0.209 8.151 8.180 0.300 0.000 0.390 45 P HA 0.139 4.472 4.420 -0.144 0.000 0.258 45 P C -1.793 175.238 177.300 -0.448 0.000 1.559 45 P CA -0.716 62.251 63.100 -0.222 0.000 0.855 45 P CB -0.662 30.963 31.700 -0.126 0.000 1.594 46 V N 1.980 121.446 119.914 -0.746 0.000 2.235 46 V HA 0.378 4.139 4.120 -0.598 0.000 0.266 46 V C -0.876 174.874 176.094 -0.574 0.000 1.055 46 V CA -3.271 58.536 62.300 -0.822 0.000 0.844 46 V CB 0.745 31.772 31.823 -1.327 0.000 1.097 46 V HN -0.452 7.107 8.190 -0.851 0.120 0.453 47 P HA 0.319 4.657 4.420 -0.135 0.000 0.235 47 P C -0.930 176.281 177.300 -0.147 0.000 1.177 47 P CA 0.057 63.052 63.100 -0.175 0.000 0.785 47 P CB 0.767 32.399 31.700 -0.113 0.000 0.885 48 S N -1.180 114.412 115.700 -0.180 0.000 2.538 48 S HA 0.303 4.714 4.470 -0.098 0.000 0.288 48 S C 0.477 174.990 174.600 -0.144 0.000 1.108 48 S CA -1.303 56.820 58.200 -0.128 0.000 0.971 48 S CB 2.835 65.978 63.200 -0.096 0.000 1.041 48 S HN -0.304 7.822 8.310 -0.235 0.044 0.483 49 L N -0.398 120.770 121.223 -0.093 0.000 2.599 49 L HA 0.174 4.455 4.340 -0.097 0.000 0.230 49 L C 1.288 178.134 176.870 -0.040 0.000 1.141 49 L CA 1.275 56.077 54.840 -0.064 0.000 0.877 49 L CB -0.424 41.624 42.059 -0.018 0.000 1.009 49 L HN 0.362 8.550 8.230 -0.070 0.000 0.447 50 G N -1.378 107.393 108.800 -0.048 0.000 2.598 50 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.215 50 G HA3 -0.224 3.717 3.960 -0.032 0.000 0.215 50 G C 0.362 175.241 174.900 -0.035 0.000 1.131 50 G CA 1.281 46.363 45.100 -0.031 0.000 0.785 50 G HN 0.182 8.361 8.290 -0.061 0.074 0.539 51 Q N -2.165 117.593 119.800 -0.071 0.000 2.179 51 Q HA 0.216 4.540 4.340 -0.026 0.000 0.213 51 Q C -1.063 174.909 176.000 -0.046 0.000 0.833 51 Q CA -1.366 54.392 55.803 -0.074 0.000 0.990 51 Q CB 0.648 29.287 28.738 -0.165 0.000 1.132 51 Q HN -0.519 7.639 8.270 -0.100 0.052 0.493 52 L N 2.741 123.948 121.223 -0.027 0.000 2.369 52 L HA -0.055 4.291 4.340 0.009 0.000 0.279 52 L C -1.730 175.195 176.870 0.091 0.000 1.108 52 L CA 0.171 55.028 54.840 0.028 0.000 0.852 52 L CB 0.100 42.183 42.059 0.040 0.000 1.169 52 L HN -0.439 7.566 8.230 -0.030 0.207 0.452 53 Q N 5.734 125.623 119.800 0.147 0.000 2.377 53 Q HA 0.445 4.844 4.340 0.099 0.000 0.279 53 Q C -1.574 174.508 176.000 0.137 0.000 1.049 53 Q CA -2.406 53.475 55.803 0.129 0.000 0.825 53 Q CB 3.387 32.199 28.738 0.122 0.000 1.401 53 Q HN -0.040 8.344 8.270 0.191 0.000 0.404 54 P HA -0.254 4.228 4.420 0.102 0.000 0.220 54 P C -0.381 176.953 177.300 0.056 0.000 1.144 54 P CA 1.826 64.974 63.100 0.080 0.000 0.800 54 P CB 0.086 31.816 31.700 0.050 0.000 0.772 55 A N -4.731 118.092 122.820 0.005 0.000 2.015 55 A HA -0.109 4.172 4.320 -0.066 0.000 0.219 55 A C 0.894 178.380 177.584 -0.164 0.000 1.163 55 A CA 1.775 53.750 52.037 -0.103 0.000 0.646 55 A CB -0.598 18.289 19.000 -0.187 0.000 0.806 55 A HN 0.053 8.168 8.150 0.017 0.045 0.448 56 H N -5.238 113.892 119.070 0.100 0.000 2.648 56 H HA 0.206 4.840 4.556 0.131 0.000 0.265 56 H C 1.266 176.779 175.328 0.307 0.000 0.961 56 H CA 1.453 57.589 56.048 0.148 0.000 1.185 56 H CB 1.165 30.961 29.762 0.057 0.000 1.449 56 H HN -0.148 8.057 8.280 0.127 0.150 0.523 57 M N -0.587 119.214 119.600 0.336 0.000 2.431 57 M HA -0.046 4.668 4.480 0.391 0.000 0.237 57 M C 0.532 176.917 176.300 0.140 0.000 1.130 57 M CA 1.506 56.977 55.300 0.284 0.000 1.002 57 M CB -0.269 32.467 32.600 0.226 0.000 1.524 57 M HN -0.472 7.807 8.290 0.243 0.157 0.482 58 D N 1.364 121.835 120.400 0.119 0.000 2.149 58 D HA -0.376 4.292 4.640 0.046 0.000 0.198 58 D C 1.232 177.563 176.300 0.053 0.000 0.990 58 D CA 4.329 58.366 54.000 0.062 0.000 0.839 58 D CB 0.024 40.846 40.800 0.037 0.000 0.948 58 D HN -0.365 8.001 8.370 0.138 0.087 0.460 59 A N -0.929 121.938 122.820 0.078 0.000 1.940 59 A HA -0.212 4.131 4.320 0.039 0.000 0.219 59 A C 2.037 179.619 177.584 -0.004 0.000 1.176 59 A CA 3.185 55.250 52.037 0.048 0.000 0.631 59 A CB -0.813 18.238 19.000 0.085 0.000 0.814 59 A HN 0.290 8.512 8.150 0.127 0.004 0.446 60 V N -1.814 118.082 119.914 -0.030 0.000 2.358 60 V HA -0.402 3.650 4.120 -0.113 0.000 0.246 60 V C 2.081 178.152 176.094 -0.037 0.000 1.047 60 V CA 3.442 65.692 62.300 -0.084 0.000 1.035 60 V CB -0.523 31.215 31.823 -0.142 0.000 0.658 60 V HN -0.841 7.242 8.190 0.009 0.112 0.452 61 L N -1.554 119.665 121.223 -0.007 0.000 2.141 61 L HA -0.363 3.975 4.340 -0.003 0.000 0.209 61 L C 2.167 179.037 176.870 0.001 0.000 1.094 61 L CA 2.676 57.517 54.840 0.001 0.000 0.763 61 L CB -0.821 41.246 42.059 0.015 0.000 0.908 61 L HN 0.065 8.229 8.230 0.009 0.072 0.437 62 A N -1.298 121.523 122.820 0.003 0.000 1.969 62 A HA -0.203 4.120 4.320 0.005 0.000 0.218 62 A C 1.544 179.126 177.584 -0.002 0.000 1.169 62 A CA 2.601 54.640 52.037 0.003 0.000 0.635 62 A CB -0.454 18.551 19.000 0.008 0.000 0.810 62 A HN 0.085 8.028 8.150 0.006 0.211 0.445 63 L N -3.636 117.581 121.223 -0.010 0.000 2.201 63 L HA -0.229 4.107 4.340 -0.006 0.000 0.212 63 L C -0.147 176.718 176.870 -0.008 0.000 1.105 63 L CA 0.530 55.363 54.840 -0.011 0.000 0.775 63 L CB 0.203 42.247 42.059 -0.024 0.000 0.913 63 L HN -0.707 7.422 8.230 -0.015 0.092 0.440 64 N N -2.922 115.773 118.700 -0.009 0.000 2.525 64 N HA -0.248 4.538 4.740 -0.005 -0.049 0.283 64 N C -2.395 173.112 175.510 -0.005 0.000 1.259 64 N CA -0.051 52.995 53.050 -0.005 0.000 0.689 64 N CB 0.177 38.663 38.487 -0.001 0.000 0.899 64 N HN -0.811 7.424 8.380 -0.011 0.138 0.541 65 P HA 0.161 4.580 4.420 -0.002 0.000 0.287 65 P C -2.232 175.067 177.300 -0.001 0.000 1.296 65 P CA -1.091 62.006 63.100 -0.005 0.000 0.811 65 P CB 1.974 33.667 31.700 -0.012 0.000 1.211 66 A N -3.024 119.797 122.820 0.001 0.000 1.963 66 A HA 0.226 4.547 4.320 0.002 0.000 0.207 66 A C -0.966 176.621 177.584 0.006 0.000 1.243 66 A CA 0.608 52.646 52.037 0.003 0.000 0.728 66 A CB 2.260 21.261 19.000 0.001 0.000 0.895 66 A HN 0.583 8.624 8.150 0.003 0.111 0.467 67 V N -3.283 116.636 119.914 0.008 0.000 2.709 67 V HA 0.530 4.775 4.120 0.012 -0.118 0.308 67 V C -2.631 173.470 176.094 0.013 0.000 1.062 67 V CA -2.448 59.860 62.300 0.013 0.000 0.901 67 V CB 3.074 34.908 31.823 0.018 0.000 1.003 67 V HN -0.611 7.585 8.190 0.009 0.000 0.425 68 I N 7.122 127.696 120.570 0.007 0.000 2.382 68 I HA 0.392 4.710 4.170 -0.019 -0.159 0.286 68 I C -1.572 174.540 176.117 -0.007 0.000 1.002 68 I CA -1.350 59.942 61.300 -0.013 0.000 1.135 68 I CB 2.188 40.170 38.000 -0.031 0.000 1.288 68 I HN 0.958 9.060 8.210 0.011 0.116 0.448 69 L N 7.223 128.437 121.223 -0.015 0.000 2.259 69 L HA 0.381 4.849 4.340 0.000 -0.128 0.288 69 L C -1.593 175.237 176.870 -0.067 0.000 1.051 69 L CA -0.998 53.832 54.840 -0.017 0.000 0.824 69 L CB 0.810 42.880 42.059 0.018 0.000 1.206 69 L HN 0.769 8.988 8.230 -0.018 0.000 0.429 70 L N 6.528 127.723 121.223 -0.046 0.000 2.257 70 L HA 0.616 5.085 4.340 -0.084 -0.179 0.290 70 L C -1.457 175.376 176.870 -0.062 0.000 1.044 70 L CA -1.857 52.953 54.840 -0.051 0.000 0.810 70 L CB 2.444 44.503 42.059 0.000 0.000 1.193 70 L HN 0.983 9.200 8.230 -0.021 0.000 0.425 71 G N 5.488 114.236 108.800 -0.087 0.000 2.320 71 G HA2 0.387 4.476 3.960 -0.076 0.000 0.300 71 G HA3 0.387 4.378 3.960 -0.104 -0.094 0.300 71 G C -1.055 173.806 174.900 -0.065 0.000 1.126 71 G CA -0.569 44.480 45.100 -0.085 0.000 0.896 71 G HN 1.086 9.195 8.290 -0.118 0.111 0.436 72 T N 4.775 119.286 114.554 -0.072 0.000 3.284 72 T HA 0.126 4.447 4.350 -0.048 0.000 0.249 72 T C 0.563 175.228 174.700 -0.058 0.000 0.944 72 T CA -1.662 60.396 62.100 -0.069 0.000 0.919 72 T CB -1.173 67.629 68.868 -0.111 0.000 1.089 72 T HN 0.488 8.677 8.240 -0.085 0.000 0.576 73 G N 3.010 111.784 108.800 -0.044 0.000 2.672 73 G HA2 -0.557 3.470 3.960 -0.023 0.000 0.332 73 G HA3 -0.557 3.476 3.960 -0.029 -0.091 0.332 73 G C -0.407 174.468 174.900 -0.041 0.000 1.213 73 G CA 1.981 47.061 45.100 -0.033 0.000 0.980 73 G HN 0.050 8.428 8.290 -0.045 -0.115 0.548 74 E N 2.594 122.769 120.200 -0.043 0.000 2.562 74 E HA -0.069 4.256 4.350 -0.042 0.000 0.214 74 E C -0.354 176.217 176.600 -0.049 0.000 0.979 74 E CA -0.176 56.197 56.400 -0.044 0.000 1.002 74 E CB 0.337 30.012 29.700 -0.042 0.000 1.048 74 E HN 0.233 8.568 8.360 -0.042 0.000 0.488 75 R N 1.476 121.944 120.500 -0.054 0.000 2.790 75 R HA 0.129 4.440 4.340 -0.048 0.000 0.274 75 R C -1.490 174.763 176.300 -0.079 0.000 1.334 75 R CA -1.186 54.881 56.100 -0.054 0.000 1.543 75 R CB -0.359 29.915 30.300 -0.043 0.000 1.154 75 R HN -0.278 7.895 8.270 -0.053 0.065 0.601 76 Q N 3.604 123.345 119.800 -0.100 0.000 2.271 76 Q HA -0.272 3.952 4.340 -0.195 0.000 0.273 76 Q C -0.468 175.414 176.000 -0.197 0.000 1.051 76 Q CA 0.946 56.643 55.803 -0.176 0.000 0.901 76 Q CB 0.455 29.081 28.738 -0.187 0.000 1.174 76 Q HN 0.101 8.323 8.270 -0.080 0.000 0.385 77 Q N 4.865 124.512 119.800 -0.254 0.000 2.309 77 Q HA 0.193 4.457 4.340 -0.127 0.000 0.273 77 Q C -1.887 173.975 176.000 -0.231 0.000 1.040 77 Q CA -0.930 54.767 55.803 -0.176 0.000 0.834 77 Q CB 2.575 31.280 28.738 -0.054 0.000 1.345 77 Q HN 0.231 8.341 8.270 -0.267 0.000 0.414 78 F N 3.220 123.175 119.950 0.010 0.000 2.384 78 F HA 0.303 4.840 4.527 0.017 0.000 0.338 78 F C -1.523 174.288 175.800 0.018 0.000 1.103 78 F CA -1.732 56.277 58.000 0.014 0.000 1.157 78 F CB -0.097 38.910 39.000 0.012 0.000 1.167 78 F HN 0.075 8.518 8.300 0.239 0.000 0.529 79 P HA -0.016 4.463 4.420 0.098 0.000 0.271 79 P C -0.900 176.472 177.300 0.120 0.000 1.233 79 P CA -0.494 62.684 63.100 0.131 0.000 0.789 79 P CB 0.571 32.346 31.700 0.124 0.000 0.951 80 S N 0.619 116.371 115.700 0.086 0.000 2.558 80 S HA -0.100 4.407 4.470 0.063 0.000 0.288 80 S C 1.732 176.368 174.600 0.060 0.000 1.318 80 S CA 1.013 59.253 58.200 0.066 0.000 1.056 80 S CB 0.558 63.790 63.200 0.054 0.000 0.853 80 S HN 0.337 8.695 8.310 0.080 0.000 0.505 81 T N 4.371 118.951 114.554 0.043 0.000 2.929 81 T HA -0.350 4.019 4.350 0.032 0.000 0.271 81 T C 1.449 176.167 174.700 0.030 0.000 1.085 81 T CA 2.909 65.027 62.100 0.030 0.000 1.125 81 T CB 0.089 68.965 68.868 0.013 0.000 0.874 81 T HN 0.401 8.664 8.240 0.039 0.000 0.494 82 D N -0.664 119.756 120.400 0.033 0.000 2.149 82 D HA -0.209 4.447 4.640 0.025 0.000 0.198 82 D C 1.962 178.286 176.300 0.039 0.000 0.990 82 D CA 3.028 57.048 54.000 0.032 0.000 0.839 82 D CB -0.254 40.566 40.800 0.033 0.000 0.948 82 D HN 0.237 8.598 8.370 0.035 0.030 0.460 83 V N -0.563 119.382 119.914 0.051 0.000 2.427 83 V HA -0.428 3.727 4.120 0.060 0.000 0.248 83 V C 2.010 178.135 176.094 0.051 0.000 1.051 83 V CA 3.244 65.580 62.300 0.060 0.000 1.048 83 V CB 0.030 31.901 31.823 0.081 0.000 0.666 83 V HN -0.460 7.636 8.190 0.055 0.127 0.456 84 L N -1.065 120.186 121.223 0.047 0.000 2.131 84 L HA -0.383 3.983 4.340 0.043 0.000 0.210 84 L C 1.885 178.772 176.870 0.027 0.000 1.092 84 L CA 2.889 57.751 54.840 0.038 0.000 0.759 84 L CB -1.233 40.845 42.059 0.032 0.000 0.903 84 L HN -0.696 7.451 8.230 0.048 0.112 0.435 85 A N -0.925 121.909 122.820 0.025 0.000 1.902 85 A HA -0.425 3.904 4.320 0.015 0.000 0.217 85 A C 1.363 178.959 177.584 0.019 0.000 1.181 85 A CA 3.352 55.401 52.037 0.019 0.000 0.623 85 A CB -1.116 17.894 19.000 0.017 0.000 0.818 85 A HN -0.333 7.813 8.150 0.027 0.020 0.443 86 A N -1.522 121.312 122.820 0.024 0.000 1.969 86 A HA -0.100 4.231 4.320 0.019 0.000 0.218 86 A C 2.078 179.675 177.584 0.022 0.000 1.169 86 A CA 2.537 54.587 52.037 0.023 0.000 0.635 86 A CB -0.827 18.190 19.000 0.028 0.000 0.810 86 A HN -0.363 7.804 8.150 0.029 0.000 0.445 87 C N -1.259 118.056 119.300 0.026 0.000 2.476 87 C HA -0.271 4.201 4.460 0.021 0.000 0.278 87 C C 1.575 176.575 174.990 0.018 0.000 1.274 87 C CA 4.592 63.624 59.018 0.023 0.000 1.713 87 C CB -0.160 27.598 27.740 0.030 0.000 2.039 87 C HN -0.488 7.658 8.230 0.030 0.102 0.484 88 L N 0.435 121.668 121.223 0.017 0.000 2.046 88 L HA -0.322 4.025 4.340 0.013 0.000 0.208 88 L C 1.426 178.302 176.870 0.010 0.000 1.077 88 L CA 3.283 58.131 54.840 0.013 0.000 0.747 88 L CB -0.066 42.000 42.059 0.011 0.000 0.896 88 L HN 0.492 8.624 8.230 0.020 0.110 0.432 89 T N -3.105 111.455 114.554 0.011 0.000 2.788 89 T HA -0.318 4.036 4.350 0.007 0.000 0.268 89 T C 1.608 176.312 174.700 0.008 0.000 1.044 89 T CA 2.743 64.848 62.100 0.009 0.000 1.139 89 T CB -0.336 68.537 68.868 0.009 0.000 0.867 89 T HN -0.475 7.772 8.240 0.012 0.000 0.454 90 R N -0.374 120.132 120.500 0.009 0.000 2.236 90 R HA 0.009 4.353 4.340 0.007 0.000 0.208 90 R C 0.998 177.303 176.300 0.007 0.000 1.036 90 R CA 0.353 56.458 56.100 0.008 0.000 1.001 90 R CB 0.597 30.902 30.300 0.009 0.000 0.896 90 R HN -0.749 7.528 8.270 0.011 0.000 0.464 91 G N -1.366 107.439 108.800 0.008 0.000 2.142 91 G HA2 -0.247 3.718 3.960 0.008 0.000 0.225 91 G HA3 -0.247 3.717 3.960 0.006 0.000 0.225 91 G C -0.457 174.448 174.900 0.009 0.000 1.015 91 G CA -0.196 44.909 45.100 0.008 0.000 0.716 91 G HN -0.265 7.864 8.290 0.010 0.167 0.508 92 I N 0.592 121.168 120.570 0.011 0.000 2.371 92 I HA -0.056 4.248 4.170 0.009 -0.129 0.290 92 I C 0.583 176.709 176.117 0.015 0.000 1.028 92 I CA -2.017 59.290 61.300 0.011 0.000 1.345 92 I CB -1.036 36.971 38.000 0.011 0.000 1.407 92 I HN 0.032 8.145 8.210 0.012 0.104 0.501 93 G N 8.201 117.010 108.800 0.015 0.000 2.621 93 G HA2 0.038 4.011 3.960 0.022 0.000 0.306 93 G HA3 0.038 4.009 3.960 0.019 0.000 0.306 93 G C -2.194 172.721 174.900 0.025 0.000 0.893 93 G CA -0.525 44.587 45.100 0.020 0.000 1.486 93 G HN 0.309 8.606 8.290 0.012 0.000 0.477 94 L N 6.638 127.881 121.223 0.032 0.000 2.278 94 L HA 0.443 4.948 4.340 0.028 -0.148 0.287 94 L C -1.066 175.837 176.870 0.056 0.000 1.072 94 L CA -0.239 54.624 54.840 0.040 0.000 0.819 94 L CB 1.186 43.274 42.059 0.049 0.000 1.176 94 L HN -0.449 7.801 8.230 0.033 0.000 0.435 95 E N 8.131 128.360 120.200 0.048 0.000 2.176 95 E HA 0.344 4.746 4.350 0.086 0.000 0.267 95 E C -2.332 174.295 176.600 0.045 0.000 0.893 95 E CA -1.828 54.608 56.400 0.060 0.000 0.761 95 E CB 3.745 33.472 29.700 0.045 0.000 1.133 95 E HN 0.863 9.243 8.360 0.032 0.000 0.409 96 A N 6.727 129.585 122.820 0.063 0.000 2.253 96 A HA 0.564 5.011 4.320 -0.037 -0.149 0.316 96 A C -1.067 176.460 177.584 -0.094 0.000 1.327 96 A CA -0.832 51.185 52.037 -0.032 0.000 0.917 96 A CB 0.513 19.463 19.000 -0.083 0.000 1.162 96 A HN 0.624 8.853 8.150 0.131 0.000 0.535 97 M N 4.027 123.575 119.600 -0.087 0.000 2.791 97 M HA 0.366 4.789 4.480 -0.096 0.000 0.286 97 M C -0.924 175.321 176.300 -0.091 0.000 1.238 97 M CA -1.679 53.573 55.300 -0.079 0.000 0.762 97 M CB 4.730 37.313 32.600 -0.029 0.000 1.758 97 M HN 0.678 8.924 8.290 -0.073 0.000 0.447 98 T N -1.835 112.678 114.554 -0.068 0.000 2.874 98 T HA 0.168 4.475 4.350 -0.072 0.000 0.281 98 T C 0.752 175.428 174.700 -0.041 0.000 0.994 98 T CA -1.206 60.859 62.100 -0.058 0.000 1.015 98 T CB 1.580 70.420 68.868 -0.046 0.000 1.028 98 T HN 0.134 8.342 8.240 -0.054 0.000 0.523 99 N N 2.237 120.915 118.700 -0.037 0.000 2.223 99 N HA -0.288 4.424 4.740 -0.046 0.000 0.185 99 N C 1.983 177.489 175.510 -0.008 0.000 1.016 99 N CA 3.745 56.778 53.050 -0.028 0.000 0.863 99 N CB -0.453 38.025 38.487 -0.015 0.000 0.983 99 N HN 0.148 8.505 8.380 -0.038 0.000 0.429 100 A N -1.244 121.575 122.820 -0.003 0.000 1.898 100 A HA -0.173 4.158 4.320 0.017 0.000 0.216 100 A C 1.162 178.754 177.584 0.014 0.000 1.181 100 A CA 2.811 54.854 52.037 0.009 0.000 0.620 100 A CB -0.589 18.414 19.000 0.005 0.000 0.819 100 A HN 0.155 8.280 8.150 -0.010 0.019 0.442 101 A N -2.287 120.536 122.820 0.006 0.000 1.898 101 A HA -0.180 4.151 4.320 0.018 0.000 0.214 101 A C 1.878 179.475 177.584 0.022 0.000 1.183 101 A CA 2.354 54.398 52.037 0.013 0.000 0.622 101 A CB -0.420 18.583 19.000 0.005 0.000 0.824 101 A HN -0.708 7.439 8.150 -0.005 0.000 0.444 102 A N -1.693 121.134 122.820 0.011 0.000 1.972 102 A HA -0.260 4.079 4.320 0.031 0.000 0.219 102 A C 1.442 179.061 177.584 0.059 0.000 1.169 102 A CA 2.651 54.700 52.037 0.019 0.000 0.635 102 A CB -0.504 18.481 19.000 -0.025 0.000 0.810 102 A HN 0.508 8.655 8.150 -0.005 0.000 0.446 103 A N -3.012 119.837 122.820 0.048 0.000 2.019 103 A HA -0.231 4.151 4.320 0.104 0.000 0.219 103 A C 2.229 179.886 177.584 0.121 0.000 1.164 103 A CA 2.897 54.987 52.037 0.088 0.000 0.644 103 A CB -0.603 18.434 19.000 0.063 0.000 0.805 103 A HN -0.196 7.953 8.150 0.026 0.017 0.449 104 R N -2.375 118.174 120.500 0.082 0.000 2.062 104 R HA -0.122 4.258 4.340 0.067 0.000 0.226 104 R C 2.554 178.896 176.300 0.070 0.000 1.125 104 R CA 1.967 58.107 56.100 0.067 0.000 0.966 104 R CB -0.706 29.620 30.300 0.043 0.000 0.861 104 R HN -0.485 7.681 8.270 0.062 0.140 0.433 105 T N 3.268 117.866 114.554 0.073 0.000 2.788 105 T HA -0.309 4.065 4.350 0.041 0.000 0.268 105 T C 1.761 176.513 174.700 0.087 0.000 1.044 105 T CA 4.805 66.944 62.100 0.065 0.000 1.139 105 T CB -0.251 68.654 68.868 0.061 0.000 0.867 105 T HN -0.308 7.974 8.240 0.069 0.000 0.454 106 Y N 1.500 121.802 120.300 0.002 0.000 2.224 106 Y HA -0.420 4.130 4.550 -0.000 0.000 0.289 106 Y C 1.017 176.924 175.900 0.012 0.000 1.146 106 Y CA 3.094 61.197 58.100 0.004 0.000 1.182 106 Y CB 0.007 38.469 38.460 0.004 0.000 0.983 106 Y HN 0.264 8.681 8.280 0.229 0.000 0.524 107 N N -0.696 118.031 118.700 0.046 0.000 2.069 107 N HA -0.418 4.290 4.740 -0.054 0.000 0.191 107 N C 2.015 177.475 175.510 -0.082 0.000 1.031 107 N CA 3.469 56.505 53.050 -0.024 0.000 0.852 107 N CB 0.035 38.547 38.487 0.042 0.000 1.018 107 N HN -0.755 7.610 8.380 0.147 0.103 0.423 108 V N 0.523 120.408 119.914 -0.049 0.000 2.295 108 V HA -0.502 3.594 4.120 -0.040 0.000 0.246 108 V C 1.944 177.987 176.094 -0.085 0.000 1.049 108 V CA 4.014 66.285 62.300 -0.048 0.000 1.024 108 V CB 0.038 31.849 31.823 -0.020 0.000 0.648 108 V HN -0.577 7.605 8.190 -0.014 0.000 0.447 109 L N -1.954 119.200 121.223 -0.115 0.000 2.141 109 L HA -0.360 3.929 4.340 -0.085 0.000 0.209 109 L C 2.021 178.767 176.870 -0.206 0.000 1.094 109 L CA 2.718 57.478 54.840 -0.133 0.000 0.763 109 L CB -0.845 41.148 42.059 -0.109 0.000 0.908 109 L HN -0.236 7.935 8.230 -0.099 0.000 0.437 110 A N -1.093 121.525 122.820 -0.337 0.000 1.972 110 A HA -0.298 3.822 4.320 -0.332 0.000 0.219 110 A C 2.041 179.529 177.584 -0.160 0.000 1.169 110 A CA 2.948 54.787 52.037 -0.331 0.000 0.635 110 A CB -0.658 18.078 19.000 -0.440 0.000 0.810 110 A HN 0.374 8.173 8.150 -0.391 0.116 0.446 111 S N -2.583 113.045 115.700 -0.120 0.000 2.436 111 S HA -0.160 4.274 4.470 -0.060 0.000 0.228 111 S C 1.512 176.078 174.600 -0.057 0.000 1.014 111 S CA 2.368 60.526 58.200 -0.069 0.000 0.950 111 S CB -0.195 62.975 63.200 -0.050 0.000 0.784 111 S HN -0.494 7.626 8.310 -0.133 0.109 0.504 112 E N 0.784 120.945 120.200 -0.065 0.000 2.106 112 E HA -0.174 4.154 4.350 -0.037 0.000 0.192 112 E C 1.108 177.680 176.600 -0.046 0.000 0.984 112 E CA 1.061 57.432 56.400 -0.048 0.000 0.806 112 E CB 0.684 30.356 29.700 -0.046 0.000 0.750 112 E HN -0.532 7.654 8.360 -0.084 0.123 0.458 113 G N -1.362 107.402 108.800 -0.060 0.000 2.157 113 G HA2 -0.455 3.472 3.960 -0.055 0.000 0.239 113 G HA3 -0.455 3.483 3.960 -0.036 0.000 0.239 113 G C -0.950 173.927 174.900 -0.038 0.000 0.982 113 G CA -0.098 44.974 45.100 -0.048 0.000 0.650 113 G HN 0.005 8.245 8.290 -0.084 0.000 0.527 114 R N 0.416 120.892 120.500 -0.041 0.000 2.490 114 R HA 0.004 4.332 4.340 -0.020 0.000 0.278 114 R C -0.195 176.091 176.300 -0.023 0.000 1.069 114 R CA -0.848 55.236 56.100 -0.027 0.000 1.080 114 R CB 1.270 31.556 30.300 -0.023 0.000 1.030 114 R HN -0.650 7.532 8.270 -0.051 0.058 0.491 115 R N 3.993 124.488 120.500 -0.009 0.000 2.474 115 R HA -0.120 4.223 4.340 0.006 0.000 0.339 115 R C -1.031 175.276 176.300 0.012 0.000 1.033 115 R CA 0.663 56.764 56.100 0.003 0.000 0.997 115 R CB -0.368 29.934 30.300 0.004 0.000 0.963 115 R HN 0.365 8.630 8.270 -0.008 0.000 0.438 116 V N 4.163 124.095 119.914 0.030 0.000 2.513 116 V HA 0.816 5.173 4.120 0.041 -0.213 0.299 116 V C -2.459 173.698 176.094 0.105 0.000 1.035 116 V CA -2.936 59.404 62.300 0.066 0.000 0.889 116 V CB 3.685 35.558 31.823 0.084 0.000 0.988 116 V HN -0.252 7.953 8.190 0.025 0.000 0.440 117 A N 7.609 130.457 122.820 0.048 0.000 2.256 117 A HA 0.330 4.654 4.320 0.006 0.000 0.317 117 A C -2.351 175.196 177.584 -0.061 0.000 1.318 117 A CA -1.810 50.218 52.037 -0.015 0.000 0.894 117 A CB 1.374 20.327 19.000 -0.078 0.000 1.165 117 A HN 0.874 9.041 8.150 0.028 0.000 0.525 118 L N 6.469 127.622 121.223 -0.116 0.000 2.282 118 L HA 0.348 4.703 4.340 -0.192 -0.130 0.287 118 L C -2.179 174.475 176.870 -0.360 0.000 1.075 118 L CA -0.947 53.729 54.840 -0.274 0.000 0.839 118 L CB 1.867 43.554 42.059 -0.619 0.000 1.219 118 L HN 0.184 8.369 8.230 -0.075 0.000 0.434 119 A N 8.472 131.085 122.820 -0.345 0.000 2.341 119 A HA 0.724 4.911 4.320 -0.534 -0.188 0.326 119 A C -1.537 175.826 177.584 -0.369 0.000 1.402 119 A CA -2.019 49.756 52.037 -0.436 0.000 0.957 119 A CB 0.961 19.668 19.000 -0.488 0.000 1.151 119 A HN 1.116 9.112 8.150 -0.256 0.000 0.533 120 M N 4.932 124.159 119.600 -0.621 0.000 2.080 120 M HA 0.288 4.576 4.480 -0.320 0.000 0.350 120 M C -1.755 174.360 176.300 -0.309 0.000 1.173 120 M CA -2.029 52.938 55.300 -0.554 0.000 1.052 120 M CB 0.311 32.374 32.600 -0.895 0.000 1.577 120 M HN 0.458 8.195 8.290 -0.922 0.000 0.455 121 I N 5.963 126.483 120.570 -0.084 0.000 2.328 121 I HA 0.120 4.324 4.170 0.056 0.000 0.287 121 I C -1.665 174.460 176.117 0.013 0.000 1.012 121 I CA -0.727 60.582 61.300 0.015 0.000 1.195 121 I CB 0.203 38.224 38.000 0.035 0.000 1.350 121 I HN 0.794 8.846 8.210 -0.084 0.107 0.464 122 V N 1.887 121.841 119.914 0.067 0.000 2.328 122 V HA 0.548 4.807 4.120 0.031 -0.121 0.278 122 V C 0.652 176.774 176.094 0.046 0.000 1.021 122 V CA -2.233 60.108 62.300 0.068 0.000 0.838 122 V CB 0.471 32.378 31.823 0.141 0.000 0.999 122 V HN -0.182 8.075 8.190 0.112 0.000 0.447 123 G N 7.877 116.680 108.800 0.005 0.000 3.213 123 G HA2 -0.006 3.958 3.960 0.006 0.000 0.263 123 G HA3 -0.006 3.944 3.960 -0.017 0.000 0.263 123 G C -1.394 173.494 174.900 -0.021 0.000 0.829 123 G CA 0.203 45.300 45.100 -0.006 0.000 1.983 123 G HN 0.093 8.378 8.290 -0.008 0.000 0.616 124 G N -0.472 108.328 108.800 -0.000 0.000 4.632 124 G HA2 0.152 4.089 3.960 -0.038 0.000 0.244 124 G HA3 0.152 4.037 3.960 -0.202 -0.046 0.244 124 G C -1.492 173.478 174.900 0.116 0.000 1.070 124 G CA -0.011 45.069 45.100 -0.033 0.000 0.791 124 G HN -0.434 7.818 8.290 0.044 0.064 0.544 125 L N -0.552 120.730 121.223 0.099 0.000 2.375 125 L HA 0.240 4.664 4.340 0.141 0.000 0.215 125 L C 0.306 177.261 176.870 0.141 0.000 1.108 125 L CA 0.320 55.230 54.840 0.116 0.000 0.830 125 L CB 0.509 42.609 42.059 0.068 0.000 0.959 125 L HN -0.311 7.957 8.230 0.062 0.000 0.457 126 E N -2.115 118.165 120.200 0.133 0.000 2.620 126 E HA -0.047 4.424 4.350 0.202 0.000 0.255 126 E C -1.070 175.670 176.600 0.234 0.000 1.346 126 E CA -0.350 56.146 56.400 0.159 0.000 1.013 126 E CB 0.688 30.429 29.700 0.069 0.000 1.131 126 E HN -0.304 8.079 8.360 0.102 0.039 0.608 127 H N -2.706 116.434 119.070 0.116 0.000 3.971 127 H HA 0.160 4.808 4.556 0.154 0.000 0.370 127 H C -0.432 175.023 175.328 0.212 0.000 1.647 127 H CA -1.363 54.773 56.048 0.147 0.000 1.211 127 H CB 0.663 30.494 29.762 0.115 0.000 1.343 127 H HN -0.132 8.117 8.280 -0.051 0.000 0.748 128 H N 1.404 120.515 119.070 0.069 0.000 3.243 128 H HA -0.264 4.338 4.556 0.077 0.000 0.267 128 H C 0.186 175.405 175.328 -0.183 0.000 0.875 128 H CA 0.480 56.540 56.048 0.019 0.000 1.413 128 H CB 0.554 30.419 29.762 0.170 0.000 1.459 128 H HN 0.009 8.600 8.280 0.518 0.000 0.536 129 H N 4.837 123.835 119.070 -0.120 0.000 2.256 129 H HA -0.156 4.281 4.556 -0.199 0.000 0.301 129 H C 0.226 175.519 175.328 -0.058 0.000 1.062 129 H CA 2.288 58.260 56.048 -0.127 0.000 1.283 129 H CB 0.732 30.468 29.762 -0.044 0.000 1.379 129 H HN 0.256 8.622 8.280 0.145 0.000 0.493 130 H N -4.525 114.534 119.070 -0.019 0.000 3.412 130 H HA -0.046 4.445 4.556 -0.109 0.000 0.233 130 H C -0.975 174.318 175.328 -0.058 0.000 0.953 130 H CA 0.045 56.068 56.048 -0.042 0.000 1.049 130 H CB 0.667 30.477 29.762 0.080 0.000 1.406 130 H HN -0.034 8.358 8.280 0.186 0.000 0.557 131 H N -0.800 118.161 119.070 -0.181 0.000 2.732 131 H HA -0.009 4.412 4.556 -0.225 0.000 0.351 131 H C -0.554 174.568 175.328 -0.343 0.000 1.090 131 H CA 0.267 56.176 56.048 -0.232 0.000 1.431 131 H CB 0.342 30.026 29.762 -0.131 0.000 1.447 131 H HN -0.470 7.876 8.280 0.109 0.000 0.582 132 H N 0.000 118.676 119.070 -0.656 0.000 2.539 132 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 132 H CA 0.000 55.898 56.048 -0.251 0.000 1.023 132 H CB 0.000 29.664 29.762 -0.163 0.000 1.292 132 H HN 0.000 7.795 8.280 -0.808 0.000 0.496