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 1mut_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAADAHMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 4.339 4.480 -0.234 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 0.186 120.610 120.400 0.039 0.000 2.295 2 K HA 0.371 4.784 4.320 0.156 0.000 0.239 2 K C -1.232 175.528 176.600 0.266 0.000 0.991 2 K CA -1.134 55.235 56.287 0.137 0.000 0.845 2 K CB 3.042 35.579 32.500 0.063 0.000 1.197 2 K HN -0.497 7.720 8.250 -0.056 0.000 0.441 3 K N 1.660 122.185 120.400 0.209 0.000 2.262 3 K HA 0.096 4.585 4.320 0.281 0.000 0.282 3 K C -0.876 175.787 176.600 0.106 0.000 1.066 3 K CA -0.347 56.045 56.287 0.175 0.000 0.901 3 K CB 0.336 32.876 32.500 0.067 0.000 1.089 3 K HN 0.268 8.601 8.250 0.138 0.000 0.476 4 L N 6.359 127.640 121.223 0.097 0.000 2.333 4 L HA 0.415 4.795 4.340 0.067 0.000 0.280 4 L C -2.145 174.773 176.870 0.080 0.000 1.004 4 L CA -0.526 54.356 54.840 0.069 0.000 0.820 4 L CB 2.999 45.080 42.059 0.036 0.000 1.247 4 L HN -0.035 8.268 8.230 0.122 0.000 0.416 5 Q N 4.313 124.181 119.800 0.114 0.000 2.275 5 Q HA 0.503 5.141 4.340 0.144 -0.212 0.266 5 Q C -1.511 174.641 176.000 0.252 0.000 1.002 5 Q CA -1.539 54.381 55.803 0.196 0.000 0.761 5 Q CB 2.870 31.772 28.738 0.274 0.000 1.255 5 Q HN 0.246 8.579 8.270 0.105 0.000 0.446 6 I N 1.150 121.893 120.570 0.289 0.000 3.204 6 I HA 0.227 4.499 4.170 0.170 0.000 0.313 6 I C -2.150 174.181 176.117 0.356 0.000 1.082 6 I CA -2.576 58.875 61.300 0.251 0.000 1.033 6 I CB 2.169 40.287 38.000 0.196 0.000 1.304 6 I HN -0.206 8.160 8.210 0.260 0.000 0.536 7 A N 0.152 123.089 122.820 0.195 0.000 2.499 7 A HA 0.236 4.642 4.320 0.143 0.000 0.280 7 A C -1.545 176.150 177.584 0.185 0.000 1.135 7 A CA -0.791 51.297 52.037 0.084 0.000 0.744 7 A CB 1.619 20.514 19.000 -0.175 0.000 1.213 7 A HN 0.032 8.274 8.150 0.154 0.000 0.434 8 V N 3.483 123.554 119.914 0.262 0.000 2.994 8 V HA 0.350 4.731 4.120 0.347 -0.053 0.318 8 V C -1.746 174.611 176.094 0.438 0.000 1.085 8 V CA -2.992 59.487 62.300 0.298 0.000 0.998 8 V CB 3.942 35.861 31.823 0.159 0.000 1.063 8 V HN -0.027 8.344 8.190 0.302 0.000 0.447 9 G N 1.366 110.386 108.800 0.367 0.000 2.733 9 G HA2 0.420 4.524 3.960 0.240 0.000 0.289 9 G HA3 0.420 4.579 3.960 0.332 0.000 0.289 9 G C -2.071 172.712 174.900 -0.195 0.000 1.473 9 G CA -0.475 44.750 45.100 0.208 0.000 1.123 9 G HN -0.236 8.227 8.290 0.287 0.000 0.544 10 I N 2.693 123.098 120.570 -0.276 0.000 2.566 10 I HA 0.231 4.357 4.170 -0.074 0.000 0.303 10 I C -1.142 174.774 176.117 -0.335 0.000 0.983 10 I CA -1.028 60.167 61.300 -0.175 0.000 1.235 10 I CB 2.061 40.045 38.000 -0.026 0.000 1.386 10 I HN -0.550 7.453 8.210 -0.344 0.000 0.494 11 I N 0.874 121.287 120.570 -0.262 0.000 2.740 11 I HA 0.371 4.214 4.170 -0.543 0.000 0.303 11 I C -1.390 174.693 176.117 -0.057 0.000 1.044 11 I CA -1.831 59.168 61.300 -0.502 0.000 1.064 11 I CB 2.777 40.020 38.000 -1.262 0.000 1.249 11 I HN 0.191 8.356 8.210 -0.075 0.000 0.433 12 R N 4.202 124.846 120.500 0.240 0.000 2.585 12 R HA 0.706 5.551 4.340 0.394 -0.269 0.288 12 R C -1.853 174.724 176.300 0.462 0.000 1.194 12 R CA -0.535 55.798 56.100 0.388 0.000 1.006 12 R CB 1.983 32.384 30.300 0.168 0.000 1.229 12 R HN 0.356 8.793 8.270 0.278 0.000 0.412 13 N N 4.470 123.306 118.700 0.228 0.000 3.588 13 N HA 0.325 5.019 4.740 -0.078 0.000 0.340 13 N C -0.880 174.500 175.510 -0.215 0.000 1.609 13 N CA -1.291 51.645 53.050 -0.190 0.000 0.811 13 N CB 1.443 39.405 38.487 -0.875 0.000 2.184 13 N HN -0.004 8.555 8.380 0.299 0.000 0.577 14 E N -1.573 118.438 120.200 -0.315 0.000 4.079 14 E HA -0.386 3.807 4.350 -0.260 0.000 0.188 14 E C -0.512 176.014 176.600 -0.124 0.000 1.200 14 E CA 2.761 59.026 56.400 -0.225 0.000 2.371 14 E CB -0.986 28.604 29.700 -0.184 0.000 1.792 14 E HN 0.275 8.393 8.360 -0.404 0.000 0.412 15 N N -2.161 116.497 118.700 -0.071 0.000 2.271 15 N HA 0.128 4.841 4.740 -0.046 0.000 0.267 15 N C -1.089 174.415 175.510 -0.010 0.000 0.987 15 N CA 0.727 53.754 53.050 -0.037 0.000 0.824 15 N CB 2.383 40.856 38.487 -0.023 0.000 1.775 15 N HN 0.249 8.547 8.380 -0.057 0.048 0.728 16 N N -1.413 117.294 118.700 0.012 0.000 3.262 16 N HA -0.012 4.751 4.740 0.038 0.000 0.168 16 N C -2.538 173.010 175.510 0.063 0.000 1.135 16 N CA 0.345 53.415 53.050 0.035 0.000 2.492 16 N CB 0.855 39.357 38.487 0.025 0.000 1.319 16 N HN -0.191 8.197 8.380 0.013 0.000 0.744 17 E N -1.089 119.163 120.200 0.087 0.000 2.202 17 E HA 0.935 5.531 4.350 0.113 -0.178 0.272 17 E C -0.922 175.801 176.600 0.205 0.000 0.951 17 E CA -2.037 54.446 56.400 0.139 0.000 0.813 17 E CB 2.832 32.635 29.700 0.172 0.000 1.151 17 E HN -0.690 7.710 8.360 0.067 0.000 0.398 18 I N -3.063 117.628 120.570 0.202 0.000 2.797 18 I HA 0.756 5.293 4.170 0.269 -0.206 0.307 18 I C -0.980 175.312 176.117 0.291 0.000 1.033 18 I CA -3.637 57.796 61.300 0.221 0.000 1.071 18 I CB 2.508 40.583 38.000 0.124 0.000 1.255 18 I HN 0.329 8.634 8.210 0.159 0.000 0.445 19 F N 4.331 124.365 119.950 0.139 0.000 2.606 19 F HA 0.209 5.010 4.527 0.342 -0.069 0.347 19 F C -1.724 174.111 175.800 0.058 0.000 1.207 19 F CA -1.477 56.628 58.000 0.175 0.000 1.306 19 F CB -0.916 38.133 39.000 0.082 0.000 1.657 19 F HN -0.269 8.203 8.300 0.286 0.000 0.606 20 I N 4.219 124.597 120.570 -0.321 0.000 3.503 20 I HA 0.043 3.998 4.170 -0.358 0.000 0.240 20 I C -1.144 174.637 176.117 -0.559 0.000 1.315 20 I CA -2.268 58.791 61.300 -0.403 0.000 0.759 20 I CB 1.861 39.701 38.000 -0.266 0.000 1.733 20 I HN -0.339 7.755 8.210 -0.108 0.051 0.854 21 T N 0.047 114.364 114.554 -0.394 0.000 2.971 21 T HA 0.322 4.473 4.350 -0.332 0.000 0.304 21 T C -1.418 173.136 174.700 -0.242 0.000 1.038 21 T CA -0.779 61.133 62.100 -0.314 0.000 1.007 21 T CB 1.771 70.493 68.868 -0.244 0.000 1.055 21 T HN -0.012 8.011 8.240 -0.362 0.000 0.451 22 R N 2.183 122.568 120.500 -0.193 0.000 2.947 22 R HA 0.650 5.026 4.340 -0.169 -0.137 0.253 22 R C -1.166 175.068 176.300 -0.109 0.000 1.208 22 R CA -2.519 53.485 56.100 -0.160 0.000 1.012 22 R CB 4.204 34.404 30.300 -0.167 0.000 1.267 22 R HN 0.279 8.439 8.270 -0.184 0.000 0.473 23 R N -0.628 119.819 120.500 -0.089 0.000 2.387 23 R HA 0.051 4.362 4.340 -0.048 0.000 0.321 23 R C 0.263 176.527 176.300 -0.059 0.000 1.174 23 R CA 0.290 56.354 56.100 -0.059 0.000 1.002 23 R CB -1.511 28.762 30.300 -0.046 0.000 1.028 23 R HN 0.237 8.449 8.270 -0.097 0.000 0.482 24 A N 6.963 129.751 122.820 -0.052 0.000 1.953 24 A HA -0.252 4.031 4.320 -0.063 0.000 0.212 24 A C -0.076 177.483 177.584 -0.041 0.000 1.250 24 A CA 2.411 54.418 52.037 -0.049 0.000 0.726 24 A CB -0.293 18.688 19.000 -0.033 0.000 0.837 24 A HN 0.195 8.316 8.150 -0.047 0.000 0.481 25 A N -2.601 120.202 122.820 -0.028 0.000 3.129 25 A HA 0.130 4.433 4.320 -0.029 0.000 0.282 25 A C -1.542 176.034 177.584 -0.012 0.000 0.948 25 A CA -0.635 51.388 52.037 -0.023 0.000 1.027 25 A CB -0.949 18.040 19.000 -0.018 0.000 1.123 25 A HN -0.099 8.038 8.150 -0.022 0.000 0.485 26 D N 0.937 121.330 120.400 -0.011 0.000 4.389 26 D HA 0.030 4.676 4.640 0.010 0.000 0.260 26 D C -1.191 175.115 176.300 0.010 0.000 1.677 26 D CA -0.446 53.557 54.000 0.005 0.000 1.046 26 D CB 1.339 42.145 40.800 0.009 0.000 1.482 26 D HN -0.455 7.903 8.370 -0.019 0.000 0.644 27 A N -2.820 120.015 122.820 0.025 0.000 2.443 27 A HA -0.247 4.102 4.320 0.049 0.000 0.686 27 A C -1.509 176.125 177.584 0.084 0.000 0.144 27 A CA 0.847 52.908 52.037 0.040 0.000 0.033 27 A CB -0.600 18.402 19.000 0.003 0.000 3.972 27 A HN 0.084 8.250 8.150 0.026 0.000 0.548 28 H N 1.919 120.983 119.070 -0.011 0.000 2.320 28 H HA 0.009 4.561 4.556 -0.008 0.000 0.318 28 H C 0.586 175.908 175.328 -0.010 0.000 1.098 28 H CA 1.082 57.125 56.048 -0.008 0.000 1.569 28 H CB 0.549 30.309 29.762 -0.003 0.000 1.506 28 H HN 0.116 8.489 8.280 0.154 0.000 0.632 29 M N -0.803 118.792 119.600 -0.009 0.000 2.602 29 M HA 0.253 4.638 4.480 -0.157 0.000 0.312 29 M C -0.985 175.300 176.300 -0.025 0.000 1.181 29 M CA -0.544 54.709 55.300 -0.079 0.000 0.910 29 M CB 2.144 34.726 32.600 -0.029 0.000 1.723 29 M HN -0.458 7.923 8.290 0.152 0.000 0.459 30 A N 1.976 124.772 122.820 -0.041 0.000 6.861 30 A HA -0.189 4.108 4.320 -0.038 0.000 0.278 30 A C -1.249 176.314 177.584 -0.036 0.000 2.084 30 A CA 0.459 52.476 52.037 -0.032 0.000 0.701 30 A CB -0.177 18.813 19.000 -0.016 0.000 1.283 30 A HN 0.233 8.348 8.150 -0.058 0.000 0.398 31 N N 1.156 119.828 118.700 -0.046 0.000 2.456 31 N HA 0.164 4.872 4.740 -0.055 0.000 0.296 31 N C -1.801 173.670 175.510 -0.066 0.000 1.102 31 N CA -0.531 52.482 53.050 -0.061 0.000 0.924 31 N CB 2.063 40.502 38.487 -0.079 0.000 1.186 31 N HN 0.116 8.468 8.380 -0.046 0.000 0.492 32 K N -0.235 120.123 120.400 -0.070 0.000 2.464 32 K HA 0.420 4.693 4.320 -0.078 0.000 0.253 32 K C -1.574 174.959 176.600 -0.112 0.000 0.933 32 K CA -1.109 55.135 56.287 -0.072 0.000 0.801 32 K CB 2.510 34.995 32.500 -0.026 0.000 1.271 32 K HN 0.033 8.242 8.250 -0.068 0.000 0.430 33 L N -3.074 118.056 121.223 -0.156 0.000 2.251 33 L HA 0.697 4.986 4.340 -0.171 -0.051 0.244 33 L C -1.202 175.574 176.870 -0.156 0.000 1.095 33 L CA -1.197 53.513 54.840 -0.216 0.000 0.910 33 L CB 3.431 45.261 42.059 -0.381 0.000 1.516 33 L HN -0.230 7.912 8.230 -0.145 0.000 0.429 34 E N -2.818 117.261 120.200 -0.201 0.000 2.090 34 E HA 0.176 4.496 4.350 -0.049 0.000 0.221 34 E C -1.848 174.518 176.600 -0.391 0.000 1.323 34 E CA -1.076 55.237 56.400 -0.144 0.000 0.934 34 E CB 3.929 33.637 29.700 0.013 0.000 1.828 34 E HN -0.164 8.039 8.360 -0.262 0.000 0.519 35 F N -2.329 117.692 119.950 0.118 0.000 2.538 35 F HA 0.424 4.942 4.527 -0.015 0.000 0.325 35 F C -1.537 174.254 175.800 -0.015 0.000 1.066 35 F CA -2.074 55.918 58.000 -0.013 0.000 0.946 35 F CB 0.189 39.065 39.000 -0.207 0.000 1.199 35 F HN 0.122 8.537 8.300 0.191 0.000 0.473 36 P HA -0.111 4.375 4.420 0.111 0.000 0.313 36 P C -0.682 176.738 177.300 0.200 0.000 1.332 36 P CA -0.708 62.486 63.100 0.156 0.000 0.777 36 P CB 0.538 32.358 31.700 0.200 0.000 1.599 37 G N -4.403 104.540 108.800 0.239 0.000 2.347 37 G HA2 -0.145 4.202 3.960 0.247 0.000 0.477 37 G HA3 -0.145 3.931 3.960 0.192 0.000 0.477 37 G C -1.730 173.274 174.900 0.174 0.000 1.349 37 G CA -0.625 44.605 45.100 0.217 0.000 1.000 37 G HN -0.770 7.594 8.290 0.287 0.098 0.605 38 G N -2.382 106.494 108.800 0.127 0.000 4.120 38 G HA2 0.170 4.178 3.960 0.079 0.000 0.195 38 G HA3 0.170 4.163 3.960 0.054 0.000 0.195 38 G C -1.838 173.090 174.900 0.047 0.000 1.420 38 G CA 0.867 46.011 45.100 0.075 0.000 0.981 38 G HN -0.287 8.081 8.290 0.130 0.000 0.496 39 K N -0.811 119.604 120.400 0.025 0.000 2.774 39 K HA 0.058 4.409 4.320 0.052 0.000 0.283 39 K C -1.881 174.700 176.600 -0.031 0.000 1.050 39 K CA 0.430 56.726 56.287 0.015 0.000 0.872 39 K CB 2.148 34.647 32.500 -0.003 0.000 1.434 39 K HN -0.310 7.947 8.250 0.013 0.000 0.372 40 I N 2.262 122.824 120.570 -0.013 0.000 2.998 40 I HA 0.342 4.407 4.170 -0.175 0.000 0.338 40 I C -1.161 174.918 176.117 -0.063 0.000 1.413 40 I CA -0.123 61.121 61.300 -0.094 0.000 0.880 40 I CB 0.484 38.428 38.000 -0.092 0.000 2.051 40 I HN 0.326 8.558 8.210 0.036 0.000 0.561 41 E N 1.881 122.047 120.200 -0.057 0.000 2.583 41 E HA 0.087 4.418 4.350 -0.031 0.000 0.213 41 E C -0.328 176.234 176.600 -0.064 0.000 0.989 41 E CA 0.137 56.512 56.400 -0.041 0.000 0.991 41 E CB 0.233 29.923 29.700 -0.016 0.000 1.040 41 E HN 0.161 8.483 8.360 -0.062 0.000 0.481 42 M N -1.327 118.216 119.600 -0.095 0.000 2.333 42 M HA 0.192 4.625 4.480 -0.078 0.000 0.257 42 M C -0.126 176.101 176.300 -0.121 0.000 1.078 42 M CA 0.489 55.730 55.300 -0.100 0.000 1.005 42 M CB 1.019 33.554 32.600 -0.109 0.000 1.444 42 M HN -0.387 7.778 8.290 -0.114 0.056 0.496 43 G N -1.207 107.504 108.800 -0.149 0.000 2.597 43 G HA2 0.230 4.099 3.960 -0.151 0.000 0.317 43 G HA3 0.230 4.055 3.960 -0.225 0.000 0.317 43 G C -1.616 173.199 174.900 -0.142 0.000 1.230 43 G CA -0.449 44.549 45.100 -0.171 0.000 0.996 43 G HN -0.708 7.441 8.290 -0.152 0.050 0.490 44 E N -2.466 117.652 120.200 -0.137 0.000 2.490 44 E HA 0.186 4.487 4.350 -0.082 0.000 0.209 44 E C -0.918 175.615 176.600 -0.112 0.000 0.971 44 E CA 0.126 56.466 56.400 -0.100 0.000 0.988 44 E CB 1.220 30.874 29.700 -0.075 0.000 1.029 44 E HN 0.202 8.473 8.360 -0.149 0.000 0.496 45 T N -2.417 112.035 114.554 -0.170 0.000 2.778 45 T HA 0.327 4.600 4.350 -0.128 0.000 0.293 45 T C -2.037 172.460 174.700 -0.337 0.000 1.144 45 T CA -2.716 59.275 62.100 -0.181 0.000 1.010 45 T CB -0.338 68.453 68.868 -0.128 0.000 1.325 45 T HN -0.619 7.501 8.240 -0.200 0.000 0.515 46 P HA 0.059 3.894 4.420 -0.974 0.000 0.242 46 P C -0.550 176.453 177.300 -0.495 0.000 1.197 46 P CA 1.370 64.147 63.100 -0.539 0.000 0.765 46 P CB 0.366 31.945 31.700 -0.201 0.000 0.936 47 E N -2.765 117.205 120.200 -0.385 0.000 2.520 47 E HA 0.069 4.086 4.350 -0.554 0.000 0.201 47 E C 1.399 177.778 176.600 -0.369 0.000 0.894 47 E CA 0.862 57.025 56.400 -0.395 0.000 1.161 47 E CB 0.315 29.881 29.700 -0.223 0.000 1.137 47 E HN -0.114 7.965 8.360 -0.309 0.096 0.510 48 Q N -0.727 118.914 119.800 -0.266 0.000 2.217 48 Q HA -0.301 3.932 4.340 -0.178 0.000 0.209 48 Q C 2.126 177.961 176.000 -0.274 0.000 0.988 48 Q CA 3.261 58.933 55.803 -0.218 0.000 0.878 48 Q CB -0.493 28.145 28.738 -0.167 0.000 0.909 48 Q HN 0.355 8.487 8.270 -0.230 0.000 0.424 49 A N -1.012 121.596 122.820 -0.354 0.000 1.832 49 A HA -0.212 3.924 4.320 -0.307 0.000 0.214 49 A C 1.858 179.181 177.584 -0.435 0.000 1.200 49 A CA 3.318 55.123 52.037 -0.387 0.000 0.610 49 A CB -0.621 18.086 19.000 -0.488 0.000 0.842 49 A HN -0.503 7.399 8.150 -0.376 0.022 0.444 50 V N -2.031 117.532 119.914 -0.584 0.000 2.346 50 V HA -0.367 3.487 4.120 -0.443 0.000 0.244 50 V C 1.525 177.329 176.094 -0.484 0.000 1.037 50 V CA 3.169 65.102 62.300 -0.613 0.000 1.029 50 V CB 0.470 31.580 31.823 -1.188 0.000 0.663 50 V HN -0.607 7.178 8.190 -0.674 0.000 0.454 51 V N -0.229 119.349 119.914 -0.561 0.000 2.277 51 V HA -0.597 3.302 4.120 -0.368 0.000 0.255 51 V C 1.073 177.080 176.094 -0.144 0.000 1.074 51 V CA 4.212 66.316 62.300 -0.326 0.000 1.058 51 V CB -0.215 31.461 31.823 -0.245 0.000 0.656 51 V HN 0.326 8.017 8.190 -0.674 0.095 0.449 52 R N -2.683 117.702 120.500 -0.190 0.000 2.119 52 R HA -0.256 4.030 4.340 -0.090 0.000 0.222 52 R C 1.689 177.855 176.300 -0.224 0.000 1.088 52 R CA 2.911 58.919 56.100 -0.154 0.000 0.984 52 R CB -0.186 30.017 30.300 -0.162 0.000 0.884 52 R HN -0.821 7.303 8.270 -0.245 -0.001 0.447 53 E N 0.049 120.044 120.200 -0.343 0.000 2.409 53 E HA -0.239 3.778 4.350 -0.555 0.000 0.198 53 E C 1.565 177.679 176.600 -0.809 0.000 1.024 53 E CA 2.251 58.276 56.400 -0.625 0.000 0.861 53 E CB -0.704 28.542 29.700 -0.756 0.000 0.788 53 E HN -0.547 7.500 8.360 -0.337 0.111 0.521 54 L N -1.149 119.982 121.223 -0.153 0.000 1.961 54 L HA -0.301 4.758 4.340 1.198 0.000 0.210 54 L C 2.128 179.119 176.870 0.201 0.000 1.072 54 L CA 3.696 58.788 54.840 0.419 0.000 0.749 54 L CB -0.277 42.062 42.059 0.468 0.000 0.889 54 L HN -0.129 7.841 8.230 -0.096 0.202 0.432 55 Q N -4.652 115.192 119.800 0.075 0.000 2.269 55 Q HA -0.191 4.218 4.340 0.115 0.000 0.201 55 Q C 0.953 176.903 176.000 -0.083 0.000 0.946 55 Q CA 1.718 57.547 55.803 0.043 0.000 0.877 55 Q CB 0.100 28.870 28.738 0.054 0.000 0.963 55 Q HN -0.205 8.103 8.270 0.063 0.000 0.472 56 E N -2.105 117.980 120.200 -0.191 0.000 2.301 56 E HA -0.086 4.178 4.350 -0.143 0.000 0.195 56 E C -0.600 175.794 176.600 -0.343 0.000 1.171 56 E CA 0.798 57.064 56.400 -0.223 0.000 1.142 56 E CB -0.661 28.906 29.700 -0.221 0.000 1.218 56 E HN -0.418 7.796 8.360 -0.202 0.024 0.448 57 E N -2.562 117.397 120.200 -0.402 0.000 3.902 57 E HA 0.033 4.211 4.350 -0.288 0.000 0.247 57 E C -0.711 175.843 176.600 -0.076 0.000 1.284 57 E CA 0.803 56.942 56.400 -0.435 0.000 1.773 57 E CB 1.534 30.479 29.700 -1.259 0.000 1.684 57 E HN -0.836 7.224 8.360 -0.296 0.123 0.762 58 V N -2.356 117.641 119.914 0.138 0.000 2.911 58 V HA 0.131 4.347 4.120 0.159 0.000 0.237 58 V C 0.201 176.407 176.094 0.188 0.000 1.156 58 V CA 0.086 62.544 62.300 0.263 0.000 1.180 58 V CB 2.368 34.425 31.823 0.390 0.000 0.932 58 V HN -0.468 7.786 8.190 0.107 0.000 0.483 59 G N 0.460 109.405 108.800 0.243 0.000 2.580 59 G HA2 -0.193 3.861 3.960 0.156 0.000 0.204 59 G HA3 -0.193 3.836 3.960 0.115 0.000 0.204 59 G C -0.724 174.282 174.900 0.177 0.000 1.107 59 G CA -0.358 44.842 45.100 0.166 0.000 0.881 59 G HN -0.655 7.869 8.290 0.389 0.000 0.497 60 I N -5.257 115.450 120.570 0.228 0.000 2.934 60 I HA 0.115 4.392 4.170 0.179 0.000 0.315 60 I C -1.036 175.199 176.117 0.197 0.000 0.997 60 I CA -1.165 60.257 61.300 0.202 0.000 1.184 60 I CB 0.581 38.696 38.000 0.192 0.000 1.400 60 I HN -0.672 7.724 8.210 0.311 0.000 0.549 61 T N -0.583 114.072 114.554 0.169 0.000 3.311 61 T HA 0.471 4.909 4.350 0.145 0.000 0.239 61 T C -0.752 174.015 174.700 0.112 0.000 0.976 61 T CA 1.202 63.380 62.100 0.130 0.000 1.283 61 T CB 0.110 69.027 68.868 0.081 0.000 1.113 61 T HN 0.271 8.615 8.240 0.174 0.000 0.392 62 P HA 0.137 4.553 4.420 -0.006 0.000 0.258 62 P C -1.703 175.659 177.300 0.102 0.000 1.559 62 P CA -0.565 62.558 63.100 0.037 0.000 0.855 62 P CB -1.434 30.259 31.700 -0.012 0.000 1.594 63 Q N 0.916 120.817 119.800 0.167 0.000 3.184 63 Q HA -0.168 4.538 4.340 0.375 -0.141 0.288 63 Q C -0.607 175.381 176.000 -0.021 0.000 1.412 63 Q CA -1.265 54.671 55.803 0.222 0.000 0.991 63 Q CB -1.389 27.492 28.738 0.239 0.000 1.688 63 Q HN -0.549 7.694 8.270 0.168 0.129 0.554 64 H N 3.075 122.018 119.070 -0.211 0.000 3.038 64 H HA -0.295 3.790 4.556 -0.784 0.000 0.338 64 H C -1.030 174.060 175.328 -0.395 0.000 1.041 64 H CA 1.839 57.613 56.048 -0.457 0.000 1.394 64 H CB 0.965 30.605 29.762 -0.204 0.000 1.357 64 H HN -0.127 8.160 8.280 0.114 0.061 0.600 65 F N -1.022 118.826 119.950 -0.169 0.000 2.745 65 F HA 0.305 4.691 4.527 -0.236 0.000 0.316 65 F C -1.971 173.768 175.800 -0.101 0.000 1.155 65 F CA -1.935 55.945 58.000 -0.200 0.000 0.937 65 F CB 2.445 41.238 39.000 -0.346 0.000 1.361 65 F HN 0.120 7.614 8.300 -1.343 0.000 0.472 66 S N -2.309 113.595 115.700 0.339 0.000 2.703 66 S HA 0.070 4.773 4.470 0.387 0.000 0.273 66 S C -2.171 172.648 174.600 0.365 0.000 1.178 66 S CA -0.374 58.016 58.200 0.317 0.000 0.838 66 S CB 2.141 65.430 63.200 0.149 0.000 1.178 66 S HN -0.130 8.291 8.310 0.185 0.000 0.494 67 L N 1.886 123.289 121.223 0.300 0.000 2.296 67 L HA 0.320 4.919 4.340 0.432 0.000 0.286 67 L C -1.367 175.664 176.870 0.268 0.000 1.023 67 L CA -0.833 54.194 54.840 0.310 0.000 0.812 67 L CB 1.220 43.409 42.059 0.217 0.000 1.223 67 L HN -0.007 8.364 8.230 0.236 0.000 0.421 68 F N 7.224 127.279 119.950 0.174 0.000 2.135 68 F HA 0.292 4.876 4.527 0.095 0.000 0.280 68 F C -0.575 175.286 175.800 0.102 0.000 1.109 68 F CA 0.541 58.612 58.000 0.119 0.000 1.163 68 F CB 1.297 40.366 39.000 0.115 0.000 1.062 68 F HN 0.254 8.818 8.300 0.439 0.000 0.496 69 E N -2.275 117.131 120.200 -1.323 0.000 2.677 69 E HA 0.002 4.021 4.350 -0.552 0.000 0.330 69 E C -2.471 173.608 176.600 -0.868 0.000 0.933 69 E CA -0.036 55.654 56.400 -1.183 0.000 0.797 69 E CB 3.217 32.043 29.700 -1.456 0.000 1.326 69 E HN -0.572 7.144 8.360 -1.072 0.000 0.404 70 K N 4.133 124.310 120.400 -0.372 0.000 2.205 70 K HA 0.065 4.373 4.320 -0.133 -0.068 0.279 70 K C -1.117 175.270 176.600 -0.355 0.000 1.027 70 K CA -0.843 55.304 56.287 -0.233 0.000 0.932 70 K CB 0.397 32.849 32.500 -0.080 0.000 1.032 70 K HN 0.069 8.158 8.250 -0.268 0.000 0.466 71 L N 1.997 122.973 121.223 -0.412 0.000 2.635 71 L HA 0.331 4.487 4.340 -0.307 0.000 0.250 71 L C -0.641 176.070 176.870 -0.265 0.000 1.117 71 L CA -1.349 53.278 54.840 -0.354 0.000 0.834 71 L CB 0.933 42.729 42.059 -0.438 0.000 1.544 71 L HN 0.073 8.043 8.230 -0.433 0.000 0.511 72 E N -3.819 116.288 120.200 -0.155 0.000 2.335 72 E HA 0.113 4.385 4.350 -0.129 0.000 0.280 72 E C -1.833 174.835 176.600 0.113 0.000 0.918 72 E CA -0.479 55.872 56.400 -0.081 0.000 0.765 72 E CB 3.435 33.071 29.700 -0.107 0.000 1.218 72 E HN -0.174 8.113 8.360 -0.121 0.000 0.425 73 Y N 3.846 124.101 120.300 -0.075 0.000 2.698 73 Y HA 0.310 4.856 4.550 -0.006 0.000 0.332 73 Y C -1.865 174.059 175.900 0.041 0.000 1.119 73 Y CA -1.376 56.719 58.100 -0.008 0.000 1.109 73 Y CB 4.185 42.651 38.460 0.009 0.000 1.308 73 Y HN 0.311 8.661 8.280 0.116 0.000 0.499 74 E N 0.523 120.561 120.200 -0.269 0.000 2.343 74 E HA 0.119 4.503 4.350 0.055 0.000 0.286 74 E C -2.319 174.263 176.600 -0.031 0.000 0.915 74 E CA -0.747 55.607 56.400 -0.078 0.000 0.784 74 E CB 2.537 32.194 29.700 -0.071 0.000 1.251 74 E HN 0.045 7.819 8.360 -0.977 0.000 0.407 75 F N 4.671 124.525 119.950 -0.160 0.000 2.348 75 F HA 0.321 4.761 4.527 -0.146 0.000 0.308 75 F C -1.256 174.469 175.800 -0.124 0.000 1.175 75 F CA -2.179 55.743 58.000 -0.131 0.000 1.080 75 F CB -0.009 38.946 39.000 -0.075 0.000 1.341 75 F HN -0.239 8.175 8.300 0.190 0.000 0.518 76 P HA -0.094 4.242 4.420 -0.140 0.000 0.223 76 P C -1.460 175.808 177.300 -0.054 0.000 1.144 76 P CA 1.324 64.341 63.100 -0.138 0.000 0.783 76 P CB 0.112 31.694 31.700 -0.198 0.000 0.771 77 D N -10.799 109.592 120.400 -0.014 0.000 2.817 77 D HA -0.035 4.576 4.640 -0.047 0.000 0.316 77 D C -1.984 174.216 176.300 -0.167 0.000 1.565 77 D CA 0.046 54.014 54.000 -0.052 0.000 0.901 77 D CB 1.077 41.859 40.800 -0.030 0.000 1.520 77 D HN -0.067 8.271 8.370 0.056 0.066 0.404 78 R N -2.286 118.115 120.500 -0.165 0.000 2.960 78 R HA 0.264 4.237 4.340 -0.611 0.000 0.249 78 R C -1.167 174.808 176.300 -0.543 0.000 1.192 78 R CA -1.207 54.654 56.100 -0.399 0.000 1.035 78 R CB 3.419 33.653 30.300 -0.110 0.000 1.234 78 R HN -0.555 7.609 8.270 0.016 0.115 0.493 79 H N -0.774 118.307 119.070 0.018 0.000 2.800 79 H HA 0.315 4.876 4.556 0.009 0.000 0.322 79 H C -1.505 173.814 175.328 -0.016 0.000 0.979 79 H CA -1.033 55.016 56.048 0.002 0.000 1.277 79 H CB 1.710 31.469 29.762 -0.006 0.000 1.484 79 H HN -0.031 8.060 8.280 -0.315 0.000 0.512 80 I N 5.876 126.497 120.570 0.085 0.000 2.330 80 I HA 0.150 4.327 4.170 0.011 0.000 0.286 80 I C -1.407 174.737 176.117 0.045 0.000 1.025 80 I CA -1.475 59.851 61.300 0.044 0.000 1.197 80 I CB -0.601 37.426 38.000 0.045 0.000 1.358 80 I HN 0.629 8.904 8.210 0.108 0.000 0.467 81 T N 9.786 124.335 114.554 -0.008 0.000 2.856 81 T HA 0.355 4.619 4.350 -0.142 0.000 0.283 81 T C -2.101 172.498 174.700 -0.169 0.000 1.008 81 T CA -0.281 61.739 62.100 -0.132 0.000 0.997 81 T CB 2.116 70.872 68.868 -0.186 0.000 0.992 81 T HN 0.153 8.401 8.240 0.013 0.000 0.454 82 L N 2.674 123.707 121.223 -0.317 0.000 2.491 82 L HA 0.265 4.591 4.340 -0.022 0.000 0.254 82 L C -2.177 174.452 176.870 -0.400 0.000 1.048 82 L CA -0.522 54.211 54.840 -0.177 0.000 0.855 82 L CB 4.443 46.565 42.059 0.104 0.000 1.466 82 L HN -0.138 7.863 8.230 -0.381 0.000 0.409 83 W N -2.204 119.195 121.300 0.166 0.000 2.799 83 W HA 0.232 4.962 4.660 0.117 0.000 0.349 83 W C -1.770 174.978 176.519 0.382 0.000 1.100 83 W CA -1.649 55.801 57.345 0.176 0.000 1.174 83 W CB 2.117 31.610 29.460 0.055 0.000 1.427 83 W HN -0.184 8.358 8.180 0.603 0.000 0.547 84 F N 1.800 121.862 119.950 0.187 0.000 2.691 84 F HA 0.302 4.909 4.527 0.134 0.000 0.371 84 F C -1.714 174.296 175.800 0.349 0.000 1.159 84 F CA -1.707 56.389 58.000 0.161 0.000 1.174 84 F CB 1.864 40.884 39.000 0.033 0.000 1.419 84 F HN 0.284 8.869 8.300 0.475 0.000 0.514 85 W N 2.835 124.231 121.300 0.160 0.000 2.299 85 W HA 0.488 5.278 4.660 0.217 0.000 0.319 85 W C -2.505 174.078 176.519 0.107 0.000 1.008 85 W CA -3.189 54.244 57.345 0.147 0.000 1.384 85 W CB 0.066 29.563 29.460 0.061 0.000 1.220 85 W HN 0.037 8.655 8.180 0.730 0.000 0.402 86 L N 7.001 128.232 121.223 0.013 0.000 2.371 86 L HA 0.105 4.261 4.340 -0.307 0.000 0.272 86 L C 0.120 176.814 176.870 -0.293 0.000 1.124 86 L CA -0.624 54.103 54.840 -0.188 0.000 0.816 86 L CB 0.516 42.557 42.059 -0.030 0.000 1.129 86 L HN 0.270 8.671 8.230 0.284 0.000 0.448 87 V N 0.076 119.761 119.914 -0.381 0.000 3.503 87 V HA 0.136 4.142 4.120 -0.189 0.000 0.294 87 V C -0.926 175.144 176.094 -0.039 0.000 1.102 87 V CA -2.347 59.803 62.300 -0.250 0.000 0.979 87 V CB 1.692 33.306 31.823 -0.349 0.000 1.240 87 V HN -0.361 7.586 8.190 -0.404 0.000 0.444 88 E N -2.020 118.217 120.200 0.062 0.000 2.444 88 E HA 0.212 4.623 4.350 0.102 0.000 0.203 88 E C -1.134 175.598 176.600 0.220 0.000 0.847 88 E CA 1.140 57.614 56.400 0.123 0.000 1.142 88 E CB 3.685 33.446 29.700 0.102 0.000 1.125 88 E HN 0.033 8.429 8.360 0.060 0.000 0.521 89 R N -4.914 115.755 120.500 0.282 0.000 2.664 89 R HA 0.275 4.711 4.340 0.161 0.000 0.266 89 R C -2.569 173.945 176.300 0.356 0.000 1.046 89 R CA -0.845 55.384 56.100 0.215 0.000 0.885 89 R CB 2.319 32.592 30.300 -0.044 0.000 1.254 89 R HN -0.926 7.493 8.270 0.248 0.000 0.465 90 W N -2.661 118.584 121.300 -0.091 0.000 2.961 90 W HA 0.537 5.340 4.660 -0.068 -0.184 0.368 90 W C -2.090 174.372 176.519 -0.095 0.000 1.213 90 W CA -1.044 56.251 57.345 -0.083 0.000 1.173 90 W CB 2.228 31.638 29.460 -0.085 0.000 1.487 90 W HN 0.145 7.852 8.180 -0.789 0.000 0.585 91 E N 1.942 122.157 120.200 0.026 0.000 2.593 91 E HA 0.164 4.342 4.350 -0.287 0.000 0.232 91 E C -1.306 175.334 176.600 0.067 0.000 1.026 91 E CA -1.066 55.276 56.400 -0.095 0.000 0.772 91 E CB -0.044 29.618 29.700 -0.063 0.000 1.310 91 E HN 0.207 8.707 8.360 0.232 0.000 0.413 92 G N 1.799 110.670 108.800 0.120 0.000 2.368 92 G HA2 -0.094 3.900 3.960 0.057 0.000 0.302 92 G HA3 -0.094 3.964 3.960 0.164 0.000 0.302 92 G C -2.835 172.209 174.900 0.239 0.000 1.329 92 G CA -0.525 44.669 45.100 0.155 0.000 0.935 92 G HN -0.453 7.820 8.290 -0.029 0.000 0.590 93 E N 0.763 121.025 120.200 0.103 0.000 2.180 93 E HA 0.214 4.587 4.350 0.039 0.000 0.283 93 E C -1.612 174.901 176.600 -0.144 0.000 1.061 93 E CA -2.662 53.748 56.400 0.015 0.000 0.861 93 E CB 0.468 30.187 29.700 0.032 0.000 1.056 93 E HN 0.138 8.547 8.360 0.081 0.000 0.407 94 P HA -0.010 4.025 4.420 -0.642 0.000 0.274 94 P C -1.627 175.271 177.300 -0.670 0.000 1.256 94 P CA -0.458 62.175 63.100 -0.777 0.000 0.795 94 P CB 0.930 31.897 31.700 -1.220 0.000 1.038 95 W N -3.672 117.434 121.300 -0.323 0.000 3.139 95 W HA 0.039 4.614 4.660 -0.143 0.000 0.399 95 W C -1.473 175.120 176.519 0.124 0.000 1.484 95 W CA -1.120 56.159 57.345 -0.110 0.000 1.287 95 W CB 0.529 29.976 29.460 -0.022 0.000 1.948 95 W HN -0.298 7.072 8.180 -1.350 0.000 0.668 96 G N -1.497 107.777 108.800 0.790 0.000 3.815 96 G HA2 -0.177 4.257 3.960 0.789 0.000 0.112 96 G HA3 -0.177 4.093 3.960 0.516 0.000 0.112 96 G C -1.288 173.892 174.900 0.467 0.000 2.124 96 G CA 0.434 45.921 45.100 0.644 0.000 0.991 96 G HN 0.055 8.813 8.290 0.779 0.000 0.287 97 K N 0.658 121.273 120.400 0.358 0.000 2.502 97 K HA 0.689 5.450 4.320 0.206 -0.318 0.252 97 K C -0.905 175.818 176.600 0.205 0.000 1.043 97 K CA -1.654 54.770 56.287 0.228 0.000 0.999 97 K CB 1.979 34.572 32.500 0.155 0.000 1.343 97 K HN -0.124 8.375 8.250 0.414 0.000 0.513 98 E N -0.043 120.240 120.200 0.139 0.000 2.713 98 E HA 0.003 4.431 4.350 0.130 0.000 0.201 98 E C 0.874 177.529 176.600 0.092 0.000 0.935 98 E CA 0.688 57.155 56.400 0.112 0.000 1.273 98 E CB 0.529 30.275 29.700 0.076 0.000 1.221 98 E HN 0.314 8.745 8.360 0.118 0.000 0.547 99 G N -0.565 108.279 108.800 0.073 0.000 2.920 99 G HA2 -0.076 3.916 3.960 0.053 0.000 0.208 99 G HA3 -0.076 3.912 3.960 0.047 0.000 0.208 99 G C -0.675 174.258 174.900 0.055 0.000 1.159 99 G CA -0.011 45.123 45.100 0.056 0.000 0.784 99 G HN 0.058 8.391 8.290 0.072 0.000 0.535 100 Q N -0.343 119.498 119.800 0.069 0.000 2.322 100 Q HA 0.321 4.678 4.340 0.029 0.000 0.265 100 Q C -1.433 174.614 176.000 0.080 0.000 0.985 100 Q CA -2.780 53.052 55.803 0.049 0.000 0.849 100 Q CB 1.892 30.646 28.738 0.027 0.000 1.274 100 Q HN -0.421 7.904 8.270 0.090 -0.001 0.449 101 P HA -0.112 4.394 4.420 0.143 0.000 0.208 101 P C -0.112 177.261 177.300 0.122 0.000 1.200 101 P CA 0.035 63.193 63.100 0.096 0.000 0.924 101 P CB 0.925 32.645 31.700 0.032 0.000 0.774 102 G N -1.588 107.180 108.800 -0.054 0.000 2.663 102 G HA2 -0.220 3.580 3.960 -0.364 0.000 0.686 102 G HA3 -0.220 3.341 3.960 -0.671 -0.003 0.686 102 G C -2.424 172.377 174.900 -0.165 0.000 1.288 102 G CA -0.528 44.385 45.100 -0.311 0.000 0.836 102 G HN -0.454 7.796 8.290 -0.068 0.000 0.584 103 E N -3.197 116.854 120.200 -0.248 0.000 2.407 103 E HA 0.261 4.416 4.350 -0.325 0.000 0.279 103 E C -2.024 174.574 176.600 -0.003 0.000 1.012 103 E CA -2.048 54.220 56.400 -0.221 0.000 0.800 103 E CB 2.668 32.194 29.700 -0.291 0.000 1.276 103 E HN -0.037 7.965 8.360 -0.411 0.112 0.452 104 W N 0.581 121.966 121.300 0.141 0.000 2.430 104 W HA 0.388 5.320 4.660 0.175 -0.167 0.380 104 W C -0.144 176.408 176.519 0.054 0.000 1.045 104 W CA -2.982 54.446 57.345 0.137 0.000 1.547 104 W CB -0.992 28.562 29.460 0.157 0.000 1.554 104 W HN 0.295 7.862 8.180 -1.022 0.000 0.378 105 M N 4.420 124.117 119.600 0.162 0.000 2.180 105 M HA 0.196 4.699 4.480 0.037 0.000 0.358 105 M C -1.238 175.114 176.300 0.086 0.000 1.233 105 M CA -0.273 55.062 55.300 0.060 0.000 1.114 105 M CB 1.838 34.420 32.600 -0.029 0.000 1.594 105 M HN 0.115 8.496 8.290 0.152 0.000 0.467 106 S N 4.805 120.546 115.700 0.067 0.000 2.528 106 S HA 0.275 4.787 4.470 0.071 0.000 0.303 106 S C -1.281 173.336 174.600 0.027 0.000 1.123 106 S CA -0.427 57.809 58.200 0.060 0.000 1.138 106 S CB 0.159 63.399 63.200 0.068 0.000 0.984 106 S HN 0.316 8.657 8.310 0.051 0.000 0.474 107 L N 6.155 127.390 121.223 0.020 0.000 3.569 107 L HA 0.147 4.488 4.340 0.002 0.000 0.178 107 L C -0.659 176.218 176.870 0.012 0.000 1.286 107 L CA 0.760 55.603 54.840 0.006 0.000 0.952 107 L CB 0.621 42.673 42.059 -0.010 0.000 1.540 107 L HN 0.459 8.706 8.230 0.029 0.000 0.661 108 V N -3.689 116.235 119.914 0.016 0.000 4.836 108 V HA 0.118 4.392 4.120 0.019 -0.142 0.136 108 V C -1.340 174.770 176.094 0.026 0.000 1.326 108 V CA 0.118 62.430 62.300 0.019 0.000 0.878 108 V CB 1.932 33.763 31.823 0.014 0.000 0.985 108 V HN -0.144 8.056 8.190 0.016 0.000 0.644 109 G N -0.907 107.910 108.800 0.029 0.000 2.919 109 G HA2 0.180 4.168 3.960 0.047 0.000 0.303 109 G HA3 0.180 4.162 3.960 0.037 0.000 0.303 109 G C -1.220 173.717 174.900 0.062 0.000 1.611 109 G CA -0.316 44.810 45.100 0.043 0.000 0.876 109 G HN -0.709 7.595 8.290 0.023 0.000 0.481 110 L N 1.418 122.690 121.223 0.081 0.000 2.605 110 L HA -0.225 4.122 4.340 0.012 0.000 0.296 110 L C -1.452 175.535 176.870 0.195 0.000 1.255 110 L CA 1.014 55.915 54.840 0.102 0.000 0.879 110 L CB 0.469 42.629 42.059 0.168 0.000 1.124 110 L HN -0.041 8.235 8.230 0.077 0.000 0.507 111 N N 1.713 120.523 118.700 0.183 0.000 3.091 111 N HA 0.042 4.912 4.740 0.216 0.000 0.329 111 N C -0.201 175.502 175.510 0.322 0.000 1.430 111 N CA -0.707 52.471 53.050 0.213 0.000 0.755 111 N CB 2.970 41.522 38.487 0.108 0.000 1.626 111 N HN -0.285 8.146 8.380 0.086 0.000 0.614 112 A N -1.262 121.696 122.820 0.231 0.000 2.206 112 A HA -0.167 4.378 4.320 0.375 0.000 0.211 112 A C -0.501 177.184 177.584 0.169 0.000 1.158 112 A CA 1.648 53.830 52.037 0.241 0.000 0.761 112 A CB -0.492 18.594 19.000 0.143 0.000 0.801 112 A HN 0.370 8.617 8.150 0.162 0.000 0.473 113 D N -2.536 117.928 120.400 0.105 0.000 2.078 113 D HA -0.233 4.436 4.640 0.048 0.000 0.193 113 D C 0.703 177.007 176.300 0.008 0.000 0.990 113 D CA 2.726 56.753 54.000 0.046 0.000 0.827 113 D CB -0.290 40.522 40.800 0.021 0.000 0.975 113 D HN -0.062 8.308 8.370 0.108 0.064 0.451 114 D N -3.665 116.702 120.400 -0.055 0.000 2.347 114 D HA -0.073 4.491 4.640 -0.127 0.000 0.213 114 D C -0.701 175.456 176.300 -0.237 0.000 0.985 114 D CA 1.615 55.508 54.000 -0.177 0.000 0.879 114 D CB 0.564 41.190 40.800 -0.289 0.000 0.919 114 D HN -0.160 8.185 8.370 -0.043 0.000 0.526 115 F N -0.301 119.632 119.950 -0.030 0.000 2.390 115 F HA 0.209 4.678 4.527 -0.097 0.000 0.361 115 F C -2.275 173.525 175.800 -0.000 0.000 1.124 115 F CA -3.007 54.974 58.000 -0.031 0.000 1.149 115 F CB 0.349 39.373 39.000 0.040 0.000 1.160 115 F HN -0.938 7.346 8.300 0.110 0.083 0.501 116 P HA 0.048 4.520 4.420 0.087 0.000 0.265 116 P C -2.238 175.142 177.300 0.133 0.000 1.187 116 P CA -1.201 61.972 63.100 0.123 0.000 0.766 116 P CB -0.269 31.485 31.700 0.091 0.000 0.820 117 P HA -0.160 4.305 4.420 0.075 0.000 0.263 117 P C -0.547 176.785 177.300 0.053 0.000 1.195 117 P CA 0.119 63.264 63.100 0.075 0.000 0.762 117 P CB 0.133 31.875 31.700 0.070 0.000 0.799 118 A N 2.895 125.712 122.820 -0.005 0.000 2.436 118 A HA -0.054 4.173 4.320 -0.156 0.000 0.220 118 A C -1.168 176.236 177.584 -0.300 0.000 2.878 118 A CA 0.414 52.371 52.037 -0.134 0.000 1.564 118 A CB 0.670 19.647 19.000 -0.039 0.000 0.163 118 A HN 0.304 8.450 8.150 -0.006 0.000 0.542 119 N N -0.819 117.799 118.700 -0.137 0.000 2.598 119 N HA 0.220 4.773 4.740 -0.312 0.000 0.309 119 N C -0.675 174.739 175.510 -0.160 0.000 1.645 119 N CA -0.696 52.246 53.050 -0.179 0.000 0.936 119 N CB 1.375 39.869 38.487 0.012 0.000 1.323 119 N HN 0.206 8.566 8.380 -0.034 0.000 0.497 120 E N 0.886 121.010 120.200 -0.126 0.000 2.106 120 E HA -0.117 4.217 4.350 -0.027 0.000 0.192 120 E C -0.249 176.302 176.600 -0.081 0.000 0.984 120 E CA 4.147 60.512 56.400 -0.058 0.000 0.806 120 E CB -1.590 28.106 29.700 -0.006 0.000 0.750 120 E HN 0.640 8.849 8.360 -0.154 0.059 0.458 121 P HA -0.106 4.271 4.420 -0.072 0.000 0.217 121 P C 0.180 177.375 177.300 -0.174 0.000 1.150 121 P CA 2.675 65.697 63.100 -0.130 0.000 0.832 121 P CB -0.460 31.150 31.700 -0.150 0.000 0.787 122 V N -6.552 113.182 119.914 -0.300 0.000 2.690 122 V HA 0.089 4.205 4.120 -0.006 0.000 0.240 122 V C 1.599 177.664 176.094 -0.049 0.000 1.078 122 V CA 0.619 62.782 62.300 -0.229 0.000 1.102 122 V CB -0.255 30.999 31.823 -0.948 0.000 0.800 122 V HN -0.995 6.954 8.190 -0.378 0.014 0.479 123 I N 1.557 122.035 120.570 -0.154 0.000 2.248 123 I HA -0.565 3.556 4.170 -0.082 0.000 0.248 123 I C 1.797 177.923 176.117 0.015 0.000 1.107 123 I CA 2.865 64.125 61.300 -0.067 0.000 1.373 123 I CB -1.940 36.025 38.000 -0.058 0.000 1.055 123 I HN 0.006 8.061 8.210 -0.259 0.000 0.418 124 A N -1.344 121.482 122.820 0.011 0.000 1.917 124 A HA -0.370 3.975 4.320 0.042 0.000 0.219 124 A C 2.723 180.338 177.584 0.052 0.000 1.182 124 A CA 3.162 55.219 52.037 0.035 0.000 0.633 124 A CB -0.787 18.227 19.000 0.023 0.000 0.819 124 A HN -0.068 7.951 8.150 -0.024 0.116 0.448 125 K N -1.322 119.129 120.400 0.084 0.000 2.062 125 K HA -0.182 4.192 4.320 0.090 0.000 0.205 125 K C 2.414 179.002 176.600 -0.020 0.000 1.051 125 K CA 2.030 58.378 56.287 0.101 0.000 0.941 125 K CB -0.293 32.411 32.500 0.341 0.000 0.719 125 K HN -0.363 7.849 8.250 0.103 0.100 0.440 126 L N -2.597 118.577 121.223 -0.081 0.000 2.549 126 L HA -0.233 3.988 4.340 -0.198 0.000 0.230 126 L C 2.235 179.125 176.870 0.032 0.000 1.162 126 L CA 2.184 56.970 54.840 -0.090 0.000 0.834 126 L CB -1.364 40.686 42.059 -0.015 0.000 0.947 126 L HN -0.081 8.058 8.230 -0.038 0.068 0.452 127 K N -0.939 119.491 120.400 0.049 0.000 2.032 127 K HA -0.291 4.172 4.320 0.097 -0.085 0.209 127 K C 1.252 177.880 176.600 0.046 0.000 1.048 127 K CA 3.196 59.524 56.287 0.067 0.000 0.927 127 K CB -0.009 32.526 32.500 0.059 0.000 0.712 127 K HN -0.353 7.721 8.250 0.040 0.200 0.441 128 R N -4.665 115.852 120.500 0.028 0.000 2.310 128 R HA -0.042 4.314 4.340 0.027 0.000 0.202 128 R C 0.809 177.115 176.300 0.010 0.000 0.933 128 R CA -0.219 55.894 56.100 0.022 0.000 1.054 128 R CB -0.184 30.130 30.300 0.023 0.000 0.985 128 R HN -0.764 7.521 8.270 0.025 0.000 0.489 129 L N 0.000 121.220 121.223 -0.005 0.000 2.949 129 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 129 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 129 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 129 L HN 0.000 8.072 8.230 -0.003 0.156 0.502