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 1ulp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPIGEGTFD DGPEGWVAYG TDGPLDTSTG ALcVAVPAGS AQYGVGVVLN DATA SEQUENCE GVAIEEGTTY TLRYTATAST DVTVRALVGQ NGAPYGTVLD TSPALTSEPR DATA SEQUENCE QVTETFTASA TYPATPAADD PEGQIAFQLG GFSADAWTLc LDDVALDSEV DATA SEQUENCE EL 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 A HA 0.000 4.335 4.320 0.025 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 S N 1.510 117.225 115.700 0.025 0.000 2.473 2 S HA 0.226 4.714 4.470 0.030 0.000 0.307 2 S C -1.756 172.863 174.600 0.030 0.000 1.094 2 S CA -1.755 56.461 58.200 0.027 0.000 1.070 2 S CB 1.861 65.073 63.200 0.020 0.000 1.019 2 S HN -0.172 8.150 8.310 0.020 0.000 0.480 3 P HA 0.261 4.709 4.420 0.046 0.000 0.329 3 P C 0.095 177.417 177.300 0.037 0.000 1.319 3 P CA -0.594 62.534 63.100 0.046 0.000 0.742 3 P CB 0.756 32.495 31.700 0.064 0.000 1.564 4 I N -5.775 114.825 120.570 0.049 0.000 3.228 4 I HA 0.070 4.266 4.170 0.043 0.000 0.279 4 I C -0.636 175.507 176.117 0.043 0.000 1.221 4 I CA 0.155 61.488 61.300 0.055 0.000 1.458 4 I CB 0.735 38.797 38.000 0.104 0.000 1.105 4 I HN 0.082 8.330 8.210 0.063 0.000 0.445 5 G N -0.030 108.790 108.800 0.033 0.000 3.313 5 G HA2 -0.096 3.876 3.960 0.020 0.000 0.659 5 G HA3 -0.096 3.868 3.960 0.008 0.000 0.659 5 G C -1.693 173.205 174.900 -0.002 0.000 1.286 5 G CA -0.860 44.248 45.100 0.014 0.000 1.077 5 G HN -0.626 7.691 8.290 0.044 0.000 0.551 6 E N 2.550 122.755 120.200 0.008 0.000 2.175 6 E HA -0.330 4.030 4.350 0.015 0.000 0.247 6 E C 0.179 176.767 176.600 -0.020 0.000 1.259 6 E CA 0.783 57.186 56.400 0.005 0.000 0.969 6 E CB -0.271 29.437 29.700 0.013 0.000 1.051 6 E HN 0.262 8.632 8.360 0.015 0.000 0.448 7 G N 5.284 114.053 108.800 -0.053 0.000 2.943 7 G HA2 -0.296 3.766 3.960 -0.091 0.000 0.250 7 G HA3 -0.296 3.636 3.960 -0.044 0.001 0.250 7 G C -1.572 173.246 174.900 -0.136 0.000 0.996 7 G CA -0.195 44.857 45.100 -0.080 0.000 1.248 7 G HN -0.093 8.162 8.290 -0.058 0.000 0.589 8 T N -1.585 112.779 114.554 -0.318 0.000 2.888 8 T HA 0.050 4.297 4.350 -0.172 0.000 0.283 8 T C 0.430 174.940 174.700 -0.317 0.000 1.013 8 T CA -2.086 59.765 62.100 -0.416 0.000 0.938 8 T CB 2.755 71.148 68.868 -0.793 0.000 1.298 8 T HN -0.503 7.584 8.240 -0.404 -0.090 0.580 9 F N -5.844 114.082 119.950 -0.041 0.000 3.021 9 F HA -0.386 4.230 4.527 -0.062 -0.126 0.294 9 F C -0.697 175.082 175.800 -0.036 0.000 0.761 9 F CA 0.208 58.167 58.000 -0.069 0.000 1.102 9 F CB -3.090 35.827 39.000 -0.138 0.000 1.380 9 F HN 0.252 8.685 8.300 0.221 0.000 0.387 10 D N -4.457 116.022 120.400 0.130 0.000 2.352 10 D HA -0.069 4.614 4.640 0.072 0.000 0.236 10 D C -0.122 176.216 176.300 0.064 0.000 1.148 10 D CA 0.378 54.422 54.000 0.073 0.000 0.844 10 D CB -0.300 40.521 40.800 0.035 0.000 0.933 10 D HN 0.091 8.449 8.370 0.093 0.067 0.507 11 D N -3.020 117.429 120.400 0.081 0.000 3.793 11 D HA -0.054 4.612 4.640 0.043 0.000 0.463 11 D C -0.954 175.385 176.300 0.065 0.000 0.429 11 D CA 1.117 55.151 54.000 0.057 0.000 0.891 11 D CB 0.890 41.718 40.800 0.046 0.000 1.503 11 D HN 0.043 8.366 8.370 0.117 0.117 0.205 12 G N -1.667 107.194 108.800 0.102 0.000 2.720 12 G HA2 0.341 4.341 3.960 0.067 0.000 0.295 12 G HA3 0.341 4.357 3.960 0.093 0.000 0.295 12 G C -2.812 172.205 174.900 0.196 0.000 1.437 12 G CA -0.620 44.543 45.100 0.105 0.000 0.886 12 G HN -0.822 7.548 8.290 0.133 0.000 0.509 13 P HA -0.058 4.508 4.420 0.243 0.000 0.242 13 P C -0.575 176.965 177.300 0.400 0.000 1.197 13 P CA 0.097 63.332 63.100 0.225 0.000 0.765 13 P CB 0.317 32.045 31.700 0.047 0.000 0.936 14 E N -2.740 117.619 120.200 0.265 0.000 3.871 14 E HA -0.327 4.113 4.350 0.150 0.000 0.238 14 E C 0.642 177.352 176.600 0.183 0.000 1.237 14 E CA 2.266 58.798 56.400 0.220 0.000 2.074 14 E CB -1.477 28.394 29.700 0.284 0.000 1.805 14 E HN 0.169 8.562 8.360 0.197 0.086 0.314 15 G N -3.310 105.627 108.800 0.229 0.000 2.663 15 G HA2 0.178 4.185 3.960 0.077 0.000 0.200 15 G HA3 0.178 4.151 3.960 0.021 0.000 0.200 15 G C -0.524 174.436 174.900 0.099 0.000 1.114 15 G CA -0.250 44.907 45.100 0.096 0.000 0.861 15 G HN -0.197 8.312 8.290 0.376 0.006 0.702 16 W N 2.255 123.598 121.300 0.072 0.000 2.513 16 W HA -0.318 4.335 4.660 -0.012 0.000 0.339 16 W C -0.150 176.339 176.519 -0.050 0.000 1.257 16 W CA 2.156 59.505 57.345 0.006 0.000 1.280 16 W CB -0.125 29.357 29.460 0.037 0.000 1.214 16 W HN -0.571 7.960 8.180 0.584 0.000 0.567 17 V N 0.983 120.959 119.914 0.104 0.000 2.815 17 V HA 0.422 4.581 4.120 0.065 0.000 0.314 17 V C -2.354 173.776 176.094 0.060 0.000 1.064 17 V CA -3.477 58.869 62.300 0.077 0.000 0.952 17 V CB 3.581 35.446 31.823 0.070 0.000 1.020 17 V HN 0.176 8.380 8.190 0.022 0.000 0.439 18 A N 2.655 125.480 122.820 0.008 0.000 2.353 18 A HA 0.488 4.787 4.320 -0.263 -0.137 0.299 18 A C -1.351 176.178 177.584 -0.092 0.000 1.089 18 A CA -1.322 50.633 52.037 -0.137 0.000 0.736 18 A CB 2.317 21.229 19.000 -0.146 0.000 1.195 18 A HN -0.101 8.059 8.150 0.018 0.000 0.447 19 Y N 1.455 121.783 120.300 0.046 0.000 2.496 19 Y HA 0.264 4.820 4.550 0.010 0.000 0.331 19 Y C 0.180 176.129 175.900 0.081 0.000 1.140 19 Y CA -1.920 56.204 58.100 0.040 0.000 1.166 19 Y CB 1.607 40.092 38.460 0.041 0.000 1.249 19 Y HN 0.156 7.702 8.280 -1.223 0.000 0.479 20 G N -1.527 107.401 108.800 0.213 0.000 2.160 20 G HA2 -0.417 3.576 3.960 0.056 0.000 0.244 20 G HA3 -0.417 3.835 3.960 0.487 0.000 0.244 20 G C -1.156 173.804 174.900 0.101 0.000 1.022 20 G CA 0.423 45.653 45.100 0.216 0.000 0.741 20 G HN 0.566 8.956 8.290 0.168 0.000 0.508 21 T N -5.296 109.263 114.554 0.007 0.000 2.591 21 T HA 0.111 4.420 4.350 -0.070 0.000 0.274 21 T C -1.967 172.704 174.700 -0.049 0.000 0.945 21 T CA -2.246 59.821 62.100 -0.056 0.000 1.087 21 T CB 2.821 71.624 68.868 -0.108 0.000 1.416 21 T HN -0.869 7.361 8.240 0.014 0.019 0.514 22 D N 1.844 122.204 120.400 -0.067 0.000 2.198 22 D HA 0.153 4.769 4.640 -0.040 0.000 0.245 22 D C 1.051 177.324 176.300 -0.046 0.000 1.079 22 D CA -0.420 53.549 54.000 -0.051 0.000 0.854 22 D CB 1.358 42.123 40.800 -0.058 0.000 1.148 22 D HN -0.355 7.960 8.370 -0.092 0.000 0.456 23 G N 3.893 112.673 108.800 -0.033 0.000 2.625 23 G HA2 -0.356 3.591 3.960 -0.021 0.000 0.311 23 G HA3 -0.356 3.586 3.960 -0.029 0.000 0.311 23 G C -2.084 172.798 174.900 -0.029 0.000 1.324 23 G CA -0.596 44.488 45.100 -0.028 0.000 0.918 23 G HN 0.136 8.409 8.290 -0.029 0.000 0.556 24 P HA 0.068 4.478 4.420 -0.016 0.000 0.323 24 P C -0.309 176.965 177.300 -0.045 0.000 1.319 24 P CA -0.456 62.629 63.100 -0.025 0.000 0.741 24 P CB 1.140 32.831 31.700 -0.016 0.000 1.545 25 L N -2.837 118.357 121.223 -0.049 0.000 2.439 25 L HA 0.121 4.403 4.340 -0.098 0.000 0.259 25 L C -0.507 176.314 176.870 -0.081 0.000 1.129 25 L CA -0.410 54.380 54.840 -0.083 0.000 0.803 25 L CB 0.770 42.771 42.059 -0.097 0.000 1.161 25 L HN -0.043 8.167 8.230 -0.033 0.000 0.462 26 D N -0.437 119.902 120.400 -0.102 0.000 2.593 26 D HA 0.273 4.875 4.640 -0.063 0.000 0.251 26 D C -0.489 175.750 176.300 -0.101 0.000 1.140 26 D CA -0.296 53.655 54.000 -0.082 0.000 0.855 26 D CB 2.847 43.604 40.800 -0.072 0.000 1.267 26 D HN -0.151 8.144 8.370 -0.126 0.000 0.532 27 T N 2.212 116.719 114.554 -0.079 0.000 3.518 27 T HA 0.285 4.736 4.350 -0.108 -0.165 0.211 27 T C -0.180 174.496 174.700 -0.039 0.000 0.940 27 T CA -0.959 61.095 62.100 -0.077 0.000 1.307 27 T CB 0.875 69.704 68.868 -0.065 0.000 1.392 27 T HN 0.243 8.448 8.240 -0.057 0.000 0.382 28 S N 1.874 117.563 115.700 -0.020 0.000 3.378 28 S HA -0.370 4.099 4.470 -0.000 0.000 0.365 28 S C -0.578 174.018 174.600 -0.007 0.000 0.951 28 S CA 1.401 59.596 58.200 -0.009 0.000 1.274 28 S CB -0.810 62.383 63.200 -0.013 0.000 0.915 28 S HN 0.344 8.644 8.310 -0.015 0.000 0.513 29 T N -2.176 112.378 114.554 -0.001 0.000 3.426 29 T HA 0.031 4.383 4.350 0.004 0.000 0.276 29 T C -0.327 174.381 174.700 0.014 0.000 0.846 29 T CA 1.146 63.248 62.100 0.002 0.000 0.870 29 T CB 0.694 69.557 68.868 -0.008 0.000 1.198 29 T HN -0.185 8.058 8.240 0.005 0.000 0.681 30 G N 0.746 109.561 108.800 0.024 0.000 2.173 30 G HA2 -0.229 3.902 3.960 0.066 0.000 0.142 30 G HA3 -0.229 3.756 3.960 0.041 0.000 0.142 30 G C -2.461 172.482 174.900 0.073 0.000 1.019 30 G CA -0.079 45.052 45.100 0.051 0.000 0.699 30 G HN -0.246 8.053 8.290 0.014 0.000 0.495 31 A N -1.451 121.387 122.820 0.031 0.000 2.456 31 A HA 0.198 4.638 4.320 0.103 -0.058 0.288 31 A C -1.963 175.513 177.584 -0.180 0.000 1.042 31 A CA -0.761 51.276 52.037 0.000 0.000 0.738 31 A CB 2.208 21.207 19.000 -0.002 0.000 1.266 31 A HN -0.687 7.463 8.150 -0.000 0.000 0.407 32 L N 3.129 124.051 121.223 -0.502 0.000 2.678 32 L HA -0.099 3.900 4.340 -0.568 0.000 0.276 32 L C -1.353 175.251 176.870 -0.444 0.000 1.142 32 L CA 0.897 55.276 54.840 -0.767 0.000 0.961 32 L CB 0.361 41.302 42.059 -1.863 0.000 1.291 32 L HN -0.236 7.670 8.230 -0.539 0.000 0.476 33 c N 8.888 127.325 118.600 -0.272 0.000 2.225 33 c HA 0.785 5.523 4.570 -0.165 -0.267 0.323 33 c C -0.285 173.705 174.090 -0.167 0.000 1.164 33 c CA -1.534 54.688 56.329 -0.177 0.000 1.565 33 c CB -0.806 41.636 42.510 -0.114 0.000 2.124 33 c HN 0.253 8.337 8.230 -0.243 0.000 0.461 34 V N 2.354 122.164 119.914 -0.173 0.000 2.607 34 V HA 0.351 4.380 4.120 -0.151 0.000 0.289 34 V C -1.398 174.599 176.094 -0.162 0.000 1.053 34 V CA -2.572 59.631 62.300 -0.161 0.000 0.996 34 V CB 1.620 33.342 31.823 -0.168 0.000 0.995 34 V HN 0.151 8.236 8.190 -0.175 0.000 0.476 35 A N 5.707 128.431 122.820 -0.160 0.000 2.343 35 A HA 0.558 4.769 4.320 -0.181 0.000 0.305 35 A C -0.679 176.741 177.584 -0.272 0.000 1.308 35 A CA -1.437 50.490 52.037 -0.184 0.000 0.949 35 A CB 0.062 18.984 19.000 -0.130 0.000 1.148 35 A HN 0.270 8.336 8.150 -0.140 0.000 0.545 36 V N 6.105 125.749 119.914 -0.450 0.000 2.455 36 V HA 0.199 4.009 4.120 -0.517 0.000 0.273 36 V C -1.805 173.918 176.094 -0.618 0.000 1.045 36 V CA -3.504 58.364 62.300 -0.720 0.000 0.976 36 V CB 0.673 31.581 31.823 -1.526 0.000 0.993 36 V HN -0.403 7.515 8.190 -0.454 0.000 0.475 37 P HA 0.005 4.327 4.420 -0.164 0.000 0.276 37 P C -0.726 176.470 177.300 -0.173 0.000 1.230 37 P CA -0.961 62.016 63.100 -0.205 0.000 0.776 37 P CB 0.861 32.509 31.700 -0.087 0.000 0.888 38 A N 2.015 124.805 122.820 -0.049 0.000 2.532 38 A HA -0.364 4.229 4.320 0.194 -0.157 0.248 38 A C 1.216 178.866 177.584 0.111 0.000 1.118 38 A CA 1.056 53.145 52.037 0.087 0.000 0.805 38 A CB 0.583 19.632 19.000 0.082 0.000 1.068 38 A HN -0.111 8.013 8.150 -0.044 0.000 0.518 39 G N -1.979 106.924 108.800 0.171 0.000 2.395 39 G HA2 -0.361 3.677 3.960 0.130 0.000 0.300 39 G HA3 -0.361 3.658 3.960 0.098 0.000 0.300 39 G C 0.258 175.233 174.900 0.125 0.000 0.998 39 G CA 0.965 46.145 45.100 0.133 0.000 1.046 39 G HN 0.023 8.437 8.290 0.205 0.000 0.513 40 S N -1.801 114.020 115.700 0.201 0.000 2.767 40 S HA 0.066 4.546 4.470 0.016 0.000 0.253 40 S C -0.505 174.086 174.600 -0.015 0.000 1.082 40 S CA 0.228 58.482 58.200 0.091 0.000 1.148 40 S CB -0.782 62.486 63.200 0.114 0.000 0.808 40 S HN 0.226 8.776 8.310 0.394 -0.003 0.466 41 A N 0.539 123.329 122.820 -0.050 0.000 3.176 41 A HA 0.134 4.465 4.320 -0.152 -0.103 0.182 41 A C -0.698 176.737 177.584 -0.248 0.000 2.036 41 A CA -0.120 51.837 52.037 -0.134 0.000 0.938 41 A CB 0.521 19.482 19.000 -0.064 0.000 1.909 41 A HN -0.941 7.094 8.150 0.014 0.124 0.760 42 Q N -2.346 117.372 119.800 -0.136 0.000 1.715 42 Q HA -0.421 3.898 4.340 -0.034 0.000 0.433 42 Q C 0.269 176.183 176.000 -0.142 0.000 0.895 42 Q CA 2.347 58.108 55.803 -0.069 0.000 0.712 42 Q CB -2.044 26.728 28.738 0.057 0.000 4.301 42 Q HN 0.264 8.474 8.270 -0.099 0.000 0.726 43 Y N -1.951 118.369 120.300 0.033 0.000 2.170 43 Y HA -0.482 4.087 4.550 0.032 0.000 0.274 43 Y C 0.317 176.265 175.900 0.081 0.000 1.253 43 Y CA 0.661 58.789 58.100 0.047 0.000 1.133 43 Y CB -0.163 38.327 38.460 0.050 0.000 0.941 43 Y HN -0.011 8.438 8.280 0.281 0.000 0.518 44 G N -1.018 107.042 108.800 -1.233 0.000 2.879 44 G HA2 -0.400 3.464 3.960 -0.573 0.000 0.686 44 G HA3 -0.400 3.433 3.960 -0.212 0.000 0.686 44 G C -1.556 173.165 174.900 -0.298 0.000 1.115 44 G CA -0.868 43.857 45.100 -0.625 0.000 0.770 44 G HN -0.480 6.549 8.290 -2.072 0.017 0.601 45 V N 2.554 122.434 119.914 -0.058 0.000 3.556 45 V HA 0.173 4.620 4.120 0.545 0.000 0.292 45 V C -0.128 176.033 176.094 0.111 0.000 1.030 45 V CA -1.665 60.761 62.300 0.211 0.000 1.009 45 V CB 0.880 32.741 31.823 0.063 0.000 1.242 45 V HN -0.479 7.644 8.190 -0.086 0.015 0.431 46 G N -2.025 106.547 108.800 -0.379 0.000 2.313 46 G HA2 0.130 4.173 3.960 -0.028 0.000 0.296 46 G HA3 0.130 4.095 3.960 -0.051 -0.035 0.296 46 G C -3.044 171.276 174.900 -0.966 0.000 1.356 46 G CA 0.645 45.497 45.100 -0.413 0.000 0.833 46 G HN -0.379 7.575 8.290 -0.558 0.000 0.552 47 V N -0.590 119.182 119.914 -0.236 0.000 2.686 47 V HA 0.754 4.848 4.120 -0.259 -0.130 0.306 47 V C -1.505 174.686 176.094 0.161 0.000 1.065 47 V CA -2.138 60.102 62.300 -0.101 0.000 0.894 47 V CB 3.908 35.694 31.823 -0.062 0.000 1.004 47 V HN 0.002 8.177 8.190 0.154 0.108 0.424 48 V N 2.847 122.870 119.914 0.182 0.000 2.680 48 V HA 0.955 5.349 4.120 0.011 -0.266 0.309 48 V C -1.955 174.005 176.094 -0.223 0.000 1.052 48 V CA -3.595 58.727 62.300 0.037 0.000 0.908 48 V CB 2.947 34.860 31.823 0.149 0.000 1.001 48 V HN 0.448 8.763 8.190 0.208 0.000 0.431 49 L N 5.066 125.988 121.223 -0.501 0.000 2.388 49 L HA 0.465 4.501 4.340 -0.507 0.000 0.267 49 L C -1.717 174.885 176.870 -0.448 0.000 0.995 49 L CA -0.683 53.737 54.840 -0.700 0.000 0.864 49 L CB 2.134 43.159 42.059 -1.725 0.000 1.216 49 L HN -0.417 7.535 8.230 -0.464 0.000 0.430 50 N N 7.629 126.165 118.700 -0.272 0.000 2.520 50 N HA -0.075 4.546 4.740 -0.198 0.000 0.273 50 N C -0.502 174.910 175.510 -0.164 0.000 1.155 50 N CA 0.875 53.810 53.050 -0.191 0.000 0.967 50 N CB 0.849 39.259 38.487 -0.127 0.000 1.092 50 N HN 0.523 8.767 8.380 -0.227 0.000 0.457 51 G N 4.839 113.561 108.800 -0.129 0.000 2.445 51 G HA2 -0.186 3.744 3.960 -0.050 0.000 0.233 51 G HA3 -0.186 3.726 3.960 -0.080 0.000 0.233 51 G C -1.976 172.892 174.900 -0.053 0.000 1.308 51 G CA -0.309 44.745 45.100 -0.078 0.000 1.179 51 G HN -0.235 7.976 8.290 -0.131 0.000 0.637 52 V N -0.329 119.577 119.914 -0.014 0.000 3.074 52 V HA 0.353 4.493 4.120 0.033 0.000 0.314 52 V C -1.519 174.621 176.094 0.077 0.000 1.117 52 V CA -2.351 59.976 62.300 0.045 0.000 1.014 52 V CB 2.451 34.331 31.823 0.095 0.000 1.057 52 V HN -0.577 7.605 8.190 -0.014 0.000 0.438 53 A N 4.205 127.068 122.820 0.071 0.000 2.938 53 A HA 0.289 4.652 4.320 0.071 0.000 0.344 53 A C -1.777 175.831 177.584 0.040 0.000 1.142 53 A CA -1.038 51.042 52.037 0.072 0.000 0.841 53 A CB 0.393 19.448 19.000 0.090 0.000 1.083 53 A HN 0.358 8.545 8.150 0.061 0.000 0.479 54 I N 0.313 120.864 120.570 -0.033 0.000 2.693 54 I HA 0.649 4.770 4.170 -0.082 0.000 0.303 54 I C -0.728 175.338 176.117 -0.085 0.000 1.025 54 I CA -2.715 58.462 61.300 -0.206 0.000 1.086 54 I CB 3.261 40.830 38.000 -0.717 0.000 1.268 54 I HN -0.700 7.538 8.210 0.046 0.000 0.440 55 E N 1.977 122.182 120.200 0.010 0.000 2.321 55 E HA 0.249 4.581 4.350 -0.029 0.000 0.281 55 E C -1.336 175.272 176.600 0.014 0.000 0.910 55 E CA -1.303 55.099 56.400 0.004 0.000 0.770 55 E CB 2.785 32.509 29.700 0.041 0.000 1.225 55 E HN -0.200 8.247 8.360 0.145 0.000 0.417 56 E N 0.151 120.346 120.200 -0.008 0.000 3.740 56 E HA -0.422 3.905 4.350 0.006 0.027 0.265 56 E C -0.616 175.998 176.600 0.024 0.000 1.532 56 E CA 1.122 57.526 56.400 0.007 0.000 2.339 56 E CB -0.940 28.767 29.700 0.011 0.000 2.063 56 E HN 0.153 8.503 8.360 -0.017 0.000 0.441 57 G N -0.148 108.670 108.800 0.030 0.000 2.770 57 G HA2 0.010 4.163 3.960 0.070 0.000 0.307 57 G HA3 0.010 3.993 3.960 0.037 0.000 0.307 57 G C -0.872 174.045 174.900 0.029 0.000 0.863 57 G CA -0.098 45.029 45.100 0.046 0.000 1.595 57 G HN 0.293 8.596 8.290 0.021 0.000 0.496 58 T N 4.462 119.055 114.554 0.066 0.000 2.938 58 T HA 0.338 4.619 4.350 -0.116 0.000 0.285 58 T C -1.243 173.316 174.700 -0.234 0.000 1.028 58 T CA -1.505 60.543 62.100 -0.086 0.000 1.005 58 T CB 2.509 71.335 68.868 -0.069 0.000 1.157 58 T HN -0.175 8.162 8.240 0.161 0.000 0.550 59 T N 2.123 116.371 114.554 -0.510 0.000 2.899 59 T HA 0.099 4.253 4.350 -0.326 0.000 0.284 59 T C -0.678 173.404 174.700 -1.031 0.000 1.004 59 T CA 0.421 62.205 62.100 -0.526 0.000 1.043 59 T CB 0.612 69.265 68.868 -0.358 0.000 1.013 59 T HN 0.107 8.052 8.240 -0.491 0.000 0.518 60 Y N -0.569 119.418 120.300 -0.520 0.000 2.764 60 Y HA 0.411 5.062 4.550 -0.308 -0.286 0.331 60 Y C -1.309 174.313 175.900 -0.463 0.000 1.280 60 Y CA -0.653 57.110 58.100 -0.562 0.000 1.065 60 Y CB 5.016 42.896 38.460 -0.966 0.000 1.319 60 Y HN -0.127 7.858 8.280 -0.492 0.000 0.453 61 T N 1.410 115.963 114.554 -0.003 0.000 3.170 61 T HA 0.257 4.842 4.350 0.103 -0.173 0.315 61 T C -1.801 173.053 174.700 0.257 0.000 0.967 61 T CA 0.085 62.247 62.100 0.103 0.000 1.024 61 T CB 1.748 70.649 68.868 0.055 0.000 1.018 61 T HN 0.197 8.519 8.240 0.136 0.000 0.449 62 L N 8.287 129.745 121.223 0.392 0.000 2.281 62 L HA 0.538 5.308 4.340 0.394 -0.193 0.285 62 L C -2.022 175.017 176.870 0.283 0.000 1.074 62 L CA -1.257 53.824 54.840 0.402 0.000 0.817 62 L CB 1.560 43.906 42.059 0.479 0.000 1.168 62 L HN 0.233 8.737 8.230 0.457 0.000 0.434 63 R N 6.923 127.574 120.500 0.251 0.000 2.468 63 R HA 0.829 5.495 4.340 0.062 -0.289 0.302 63 R C -1.427 174.984 176.300 0.186 0.000 1.041 63 R CA -1.789 54.393 56.100 0.137 0.000 0.899 63 R CB 1.347 31.700 30.300 0.087 0.000 1.167 63 R HN -0.205 8.228 8.270 0.271 0.000 0.483 64 Y N 1.146 121.496 120.300 0.083 0.000 2.571 64 Y HA 0.484 5.056 4.550 0.037 0.000 0.341 64 Y C -2.555 173.383 175.900 0.064 0.000 1.076 64 Y CA -2.232 55.911 58.100 0.071 0.000 1.029 64 Y CB 3.199 41.732 38.460 0.123 0.000 1.308 64 Y HN -0.070 8.069 8.280 -0.234 0.000 0.461 65 T N 3.610 118.265 114.554 0.167 0.000 3.053 65 T HA 0.282 4.687 4.350 -0.123 -0.129 0.363 65 T C -0.623 174.208 174.700 0.217 0.000 1.239 65 T CA -1.303 60.832 62.100 0.058 0.000 1.071 65 T CB -0.512 68.375 68.868 0.032 0.000 1.089 65 T HN 0.044 8.442 8.240 0.263 0.000 0.527 66 A N 7.202 130.228 122.820 0.343 0.000 2.327 66 A HA 0.331 4.846 4.320 0.215 -0.066 0.283 66 A C -1.783 175.890 177.584 0.148 0.000 1.127 66 A CA -0.842 51.366 52.037 0.285 0.000 0.810 66 A CB 1.616 20.871 19.000 0.426 0.000 1.066 66 A HN -0.399 7.953 8.150 0.336 0.000 0.492 67 T N 0.777 115.394 114.554 0.105 0.000 3.293 67 T HA 0.091 4.482 4.350 0.068 0.000 0.320 67 T C -1.692 173.058 174.700 0.083 0.000 0.995 67 T CA 0.048 62.192 62.100 0.074 0.000 1.041 67 T CB 2.452 71.350 68.868 0.050 0.000 1.058 67 T HN -0.062 8.242 8.240 0.097 -0.006 0.453 68 A N 6.890 129.770 122.820 0.100 0.000 2.305 68 A HA 0.605 5.089 4.320 0.172 -0.060 0.322 68 A C -0.498 177.160 177.584 0.123 0.000 1.187 68 A CA -2.443 49.691 52.037 0.162 0.000 0.825 68 A CB 1.762 20.904 19.000 0.237 0.000 1.164 68 A HN 0.122 8.417 8.150 0.079 -0.098 0.498 69 S N 0.402 116.180 115.700 0.129 0.000 2.441 69 S HA -0.324 4.185 4.470 0.064 0.000 0.242 69 S C 0.108 174.761 174.600 0.090 0.000 1.018 69 S CA 2.090 60.346 58.200 0.093 0.000 0.988 69 S CB -0.023 63.233 63.200 0.093 0.000 0.778 69 S HN 0.383 8.778 8.310 0.142 0.000 0.498 70 T N -0.631 113.993 114.554 0.117 0.000 2.927 70 T HA 0.132 4.508 4.350 0.043 0.000 0.286 70 T C -1.463 173.233 174.700 -0.005 0.000 1.040 70 T CA -0.933 61.201 62.100 0.056 0.000 1.010 70 T CB 2.244 71.162 68.868 0.084 0.000 1.177 70 T HN -0.669 7.631 8.240 0.181 0.049 0.546 71 D N 3.453 123.827 120.400 -0.042 0.000 2.713 71 D HA 0.078 4.851 4.640 -0.049 -0.163 0.229 71 D C -1.037 175.179 176.300 -0.139 0.000 1.136 71 D CA 0.639 54.598 54.000 -0.067 0.000 1.010 71 D CB -0.974 39.797 40.800 -0.050 0.000 1.084 71 D HN 0.133 8.482 8.370 -0.034 0.000 0.495 72 V N 1.446 121.235 119.914 -0.208 0.000 2.481 72 V HA 0.119 4.026 4.120 -0.356 0.000 0.286 72 V C -1.492 174.434 176.094 -0.281 0.000 1.042 72 V CA -1.597 60.483 62.300 -0.366 0.000 0.928 72 V CB 2.520 33.891 31.823 -0.753 0.000 0.986 72 V HN -0.500 7.549 8.190 -0.153 0.049 0.462 73 T N 10.585 124.965 114.554 -0.290 0.000 3.155 73 T HA 0.287 4.615 4.350 -0.275 -0.142 0.384 73 T C -0.753 173.513 174.700 -0.724 0.000 1.351 73 T CA -1.234 60.674 62.100 -0.320 0.000 1.198 73 T CB -0.269 68.498 68.868 -0.168 0.000 1.106 73 T HN 0.134 8.225 8.240 -0.248 0.000 0.564 74 V N 0.554 119.861 119.914 -1.012 0.000 4.523 74 V HA 0.254 1.050 4.120 -5.539 0.000 0.270 74 V C -1.441 173.940 176.094 -1.189 0.000 1.181 74 V CA -2.415 58.553 62.300 -2.221 0.000 0.737 74 V CB 1.285 32.470 31.823 -1.063 0.000 1.207 74 V HN -0.491 7.331 8.190 -0.613 0.000 0.389 75 R N -3.247 116.834 120.500 -0.699 0.000 2.686 75 R HA 0.349 4.520 4.340 -0.281 0.000 0.286 75 R C -1.598 174.487 176.300 -0.359 0.000 0.969 75 R CA -1.414 54.508 56.100 -0.296 0.000 0.898 75 R CB 4.162 34.465 30.300 0.005 0.000 1.183 75 R HN -0.697 7.212 8.270 -0.601 0.000 0.456 76 A N 1.821 124.404 122.820 -0.395 0.000 2.539 76 A HA 1.051 5.036 4.320 -0.823 -0.160 0.296 76 A C -2.430 174.951 177.584 -0.339 0.000 1.073 76 A CA -1.518 50.120 52.037 -0.665 0.000 0.700 76 A CB 3.908 22.306 19.000 -1.003 0.000 1.296 76 A HN -0.136 7.846 8.150 -0.281 0.000 0.405 77 L N -5.982 115.097 121.223 -0.240 0.000 2.845 77 L HA 0.391 4.653 4.340 -0.131 0.000 0.311 77 L C -2.714 174.145 176.870 -0.020 0.000 0.788 77 L CA 0.346 55.121 54.840 -0.109 0.000 1.111 77 L CB 1.221 43.227 42.059 -0.089 0.000 1.696 77 L HN -0.186 7.887 8.230 -0.262 0.000 0.343 78 V N -3.249 116.641 119.914 -0.040 0.000 3.206 78 V HA 0.501 4.588 4.120 -0.055 0.000 0.305 78 V C -0.801 175.254 176.094 -0.065 0.000 1.257 78 V CA -1.640 60.637 62.300 -0.039 0.000 1.057 78 V CB 4.282 36.136 31.823 0.052 0.000 1.075 78 V HN -0.339 7.813 8.190 -0.063 0.000 0.443 79 G N -1.218 107.363 108.800 -0.364 0.000 2.430 79 G HA2 0.054 4.232 3.960 0.130 0.000 0.300 79 G HA3 0.054 3.953 3.960 -0.102 0.000 0.300 79 G C -3.582 170.830 174.900 -0.812 0.000 1.330 79 G CA 0.658 45.584 45.100 -0.290 0.000 0.813 79 G HN -0.428 7.482 8.290 -0.633 0.000 0.487 80 Q N -0.437 119.231 119.800 -0.220 0.000 2.282 80 Q HA 0.113 4.203 4.340 -0.418 0.000 0.260 80 Q C -1.408 174.536 176.000 -0.093 0.000 0.964 80 Q CA -1.829 53.867 55.803 -0.178 0.000 0.880 80 Q CB 2.108 30.928 28.738 0.136 0.000 1.286 80 Q HN -0.023 8.290 8.270 0.071 0.000 0.445 81 N N 7.492 126.094 118.700 -0.164 0.000 2.626 81 N HA 0.190 4.999 4.740 0.116 0.000 0.249 81 N C -0.736 174.648 175.510 -0.211 0.000 1.021 81 N CA -0.681 52.323 53.050 -0.077 0.000 0.886 81 N CB 0.551 39.008 38.487 -0.049 0.000 1.149 81 N HN 0.028 8.250 8.380 -0.202 0.037 0.517 82 G N 0.038 108.522 108.800 -0.526 0.000 2.223 82 G HA2 -0.189 3.648 3.960 -0.206 0.000 0.200 82 G HA3 -0.189 3.626 3.960 -0.243 0.000 0.200 82 G C -1.414 173.086 174.900 -0.667 0.000 1.061 82 G CA -0.202 44.647 45.100 -0.418 0.000 0.790 82 G HN -0.056 7.588 8.290 -1.077 0.000 0.498 83 A N -1.409 120.441 122.820 -1.617 0.000 2.435 83 A HA -0.200 3.649 4.320 -0.861 -0.046 0.686 83 A C -2.546 174.811 177.584 -0.378 0.000 0.139 83 A CA 0.239 51.775 52.037 -0.835 0.000 0.032 83 A CB -1.241 17.624 19.000 -0.224 0.000 3.974 83 A HN -0.217 5.787 8.150 -3.576 0.000 0.548 84 P HA 0.053 4.510 4.420 0.062 0.000 0.255 84 P C -1.694 175.690 177.300 0.139 0.000 1.357 84 P CA -0.178 62.922 63.100 0.000 0.000 0.839 84 P CB 0.046 31.779 31.700 0.055 0.000 1.356 85 Y N -5.036 115.303 120.300 0.065 0.000 2.542 85 Y HA -0.409 4.376 4.550 0.061 -0.198 0.386 85 Y C -0.063 175.901 175.900 0.108 0.000 1.680 85 Y CA 1.061 59.203 58.100 0.069 0.000 1.417 85 Y CB -1.201 37.282 38.460 0.038 0.000 2.030 85 Y HN -0.589 7.308 8.280 -0.529 0.066 0.270 86 G N -2.508 106.470 108.800 0.296 0.000 3.160 86 G HA2 -0.151 3.914 3.960 0.175 0.000 0.573 86 G HA3 -0.151 3.931 3.960 0.204 0.000 0.573 86 G C -2.078 172.978 174.900 0.260 0.000 1.286 86 G CA -0.838 44.396 45.100 0.224 0.000 1.151 86 G HN 0.052 8.530 8.290 0.313 0.000 0.555 87 T N 2.069 116.732 114.554 0.182 0.000 2.907 87 T HA 0.637 5.229 4.350 0.249 -0.093 0.284 87 T C 0.075 174.860 174.700 0.142 0.000 1.004 87 T CA -2.067 60.137 62.100 0.173 0.000 1.063 87 T CB 2.166 71.086 68.868 0.087 0.000 0.992 87 T HN -0.033 8.290 8.240 0.138 0.000 0.483 88 V N -2.887 117.106 119.914 0.132 0.000 3.562 88 V HA 0.354 4.525 4.120 0.085 0.000 0.270 88 V C -1.403 174.622 176.094 -0.114 0.000 1.418 88 V CA -0.923 61.413 62.300 0.060 0.000 1.033 88 V CB 1.272 33.177 31.823 0.136 0.000 0.820 88 V HN 0.097 8.397 8.190 0.183 0.000 0.441 89 L N 0.862 121.969 121.223 -0.193 0.000 2.309 89 L HA 0.144 4.248 4.340 -0.394 0.000 0.282 89 L C -1.113 175.680 176.870 -0.129 0.000 1.036 89 L CA 0.086 54.748 54.840 -0.297 0.000 0.806 89 L CB 1.323 43.157 42.059 -0.375 0.000 1.220 89 L HN -0.861 7.317 8.230 -0.087 0.000 0.429 90 D N 3.910 124.251 120.400 -0.098 0.000 2.527 90 D HA 0.246 4.853 4.640 -0.054 0.000 0.242 90 D C -1.088 175.187 176.300 -0.042 0.000 1.285 90 D CA -0.407 53.562 54.000 -0.052 0.000 0.886 90 D CB 0.724 41.511 40.800 -0.021 0.000 1.402 90 D HN 0.342 8.647 8.370 -0.109 0.000 0.528 91 T N -1.058 113.461 114.554 -0.057 0.000 2.716 91 T HA 0.471 4.807 4.350 -0.023 0.000 0.286 91 T C -1.850 172.809 174.700 -0.069 0.000 1.052 91 T CA -1.797 60.279 62.100 -0.039 0.000 1.024 91 T CB 2.943 71.803 68.868 -0.012 0.000 1.349 91 T HN -0.324 7.866 8.240 -0.084 0.000 0.525 92 S N 1.137 116.802 115.700 -0.059 0.000 2.566 92 S HA 0.580 4.956 4.470 -0.156 0.000 0.324 92 S C -1.773 172.771 174.600 -0.093 0.000 1.081 92 S CA -2.238 55.898 58.200 -0.106 0.000 1.105 92 S CB 1.629 64.781 63.200 -0.080 0.000 0.981 92 S HN 0.208 8.499 8.310 -0.032 0.000 0.464 93 P HA 0.106 4.604 4.420 0.129 0.000 0.268 93 P C -1.387 175.872 177.300 -0.070 0.000 1.485 93 P CA -0.638 62.439 63.100 -0.038 0.000 1.102 93 P CB -0.191 31.406 31.700 -0.172 0.000 1.501 94 A N 4.674 127.475 122.820 -0.031 0.000 2.386 94 A HA -0.064 4.192 4.320 -0.106 0.000 0.248 94 A C -1.160 176.412 177.584 -0.020 0.000 1.082 94 A CA -0.129 51.874 52.037 -0.056 0.000 0.789 94 A CB 1.026 20.002 19.000 -0.040 0.000 1.025 94 A HN -0.313 7.837 8.150 -0.001 0.000 0.490 95 L N -1.596 119.603 121.223 -0.041 0.000 2.409 95 L HA 0.372 4.729 4.340 0.028 0.000 0.255 95 L C -0.983 175.880 176.870 -0.012 0.000 1.027 95 L CA -0.832 54.008 54.840 -0.001 0.000 0.834 95 L CB 4.390 46.457 42.059 0.014 0.000 1.426 95 L HN -0.267 7.918 8.230 -0.075 0.000 0.411 96 T N -1.720 112.842 114.554 0.013 0.000 2.632 96 T HA 0.236 4.699 4.350 0.004 -0.111 0.290 96 T C -1.376 173.338 174.700 0.023 0.000 1.899 96 T CA -1.474 60.632 62.100 0.009 0.000 0.946 96 T CB 1.054 69.919 68.868 -0.005 0.000 2.024 96 T HN 0.273 8.593 8.240 0.032 -0.060 0.471 97 S N 1.024 116.736 115.700 0.020 0.000 2.440 97 S HA -0.160 4.328 4.470 0.030 0.000 0.238 97 S C 0.754 175.364 174.600 0.017 0.000 1.010 97 S CA 2.104 60.317 58.200 0.022 0.000 0.972 97 S CB 0.364 63.574 63.200 0.017 0.000 0.774 97 S HN 0.305 8.623 8.310 0.013 0.000 0.501 98 E N 1.524 121.731 120.200 0.012 0.000 2.314 98 E HA 0.324 4.679 4.350 0.008 0.000 0.262 98 E C -2.517 174.089 176.600 0.011 0.000 1.093 98 E CA -3.078 53.327 56.400 0.008 0.000 0.908 98 E CB 0.345 30.046 29.700 0.002 0.000 1.091 98 E HN -0.819 7.510 8.360 0.009 0.036 0.425 99 P HA 0.133 4.564 4.420 0.018 0.000 0.276 99 P C -0.570 176.728 177.300 -0.003 0.000 1.230 99 P CA -0.458 62.647 63.100 0.008 0.000 0.776 99 P CB 0.819 32.521 31.700 0.003 0.000 0.888 100 R N 3.202 123.702 120.500 0.000 0.000 2.505 100 R HA 0.252 4.571 4.340 -0.035 0.000 0.284 100 R C -1.593 174.652 176.300 -0.092 0.000 1.324 100 R CA -1.702 54.382 56.100 -0.027 0.000 1.432 100 R CB 0.571 30.875 30.300 0.007 0.000 1.107 100 R HN -0.234 8.048 8.270 0.021 0.000 0.587 101 Q N 2.206 121.943 119.800 -0.105 0.000 2.421 101 Q HA -0.210 4.119 4.340 -0.182 -0.099 0.255 101 Q C -1.103 174.724 176.000 -0.289 0.000 1.013 101 Q CA 0.730 56.430 55.803 -0.172 0.000 0.895 101 Q CB 0.728 29.409 28.738 -0.096 0.000 1.271 101 Q HN 0.093 8.321 8.270 -0.070 0.000 0.460 102 V N 5.292 124.949 119.914 -0.428 0.000 2.760 102 V HA 0.250 4.198 4.120 -0.286 0.000 0.309 102 V C -1.822 174.151 176.094 -0.202 0.000 1.077 102 V CA -1.346 60.695 62.300 -0.433 0.000 0.910 102 V CB 3.502 34.685 31.823 -1.066 0.000 1.008 102 V HN 0.323 8.272 8.190 -0.402 0.000 0.424 103 T N 6.665 121.169 114.554 -0.084 0.000 3.335 103 T HA 0.403 4.921 4.350 0.024 -0.154 0.321 103 T C -1.207 173.518 174.700 0.041 0.000 0.960 103 T CA -0.441 61.657 62.100 -0.002 0.000 1.034 103 T CB 0.831 69.690 68.868 -0.014 0.000 1.040 103 T HN 0.255 8.446 8.240 -0.081 0.000 0.454 104 E N 4.818 125.079 120.200 0.102 0.000 2.347 104 E HA 0.203 4.605 4.350 0.087 0.000 0.285 104 E C -1.931 174.782 176.600 0.189 0.000 0.925 104 E CA -0.411 56.066 56.400 0.128 0.000 0.779 104 E CB 3.968 33.752 29.700 0.140 0.000 1.233 104 E HN -0.032 8.408 8.360 0.134 0.000 0.414 105 T N 4.216 118.846 114.554 0.127 0.000 2.738 105 T HA 0.419 4.960 4.350 0.044 -0.164 0.298 105 T C -0.845 173.921 174.700 0.110 0.000 0.962 105 T CA -1.202 60.939 62.100 0.067 0.000 0.972 105 T CB -0.204 68.662 68.868 -0.003 0.000 0.928 105 T HN 0.185 8.480 8.240 0.092 0.000 0.474 106 F N 5.740 125.760 119.950 0.116 0.000 2.507 106 F HA 0.356 4.932 4.527 0.082 0.000 0.327 106 F C -1.498 174.386 175.800 0.141 0.000 1.068 106 F CA -2.611 55.455 58.000 0.111 0.000 0.965 106 F CB 1.794 40.864 39.000 0.117 0.000 1.192 106 F HN -0.409 7.792 8.300 -0.165 0.000 0.476 107 T N 4.280 118.968 114.554 0.223 0.000 2.997 107 T HA 0.053 4.536 4.350 -0.027 -0.149 0.311 107 T C -0.728 174.172 174.700 0.334 0.000 1.079 107 T CA -0.164 62.013 62.100 0.129 0.000 0.982 107 T CB -0.709 68.215 68.868 0.094 0.000 1.032 107 T HN 0.151 8.571 8.240 0.300 0.000 0.581 108 A N 6.889 129.966 122.820 0.428 0.000 2.509 108 A HA -0.193 4.498 4.320 0.618 0.000 0.282 108 A C 0.165 177.861 177.584 0.186 0.000 1.159 108 A CA 0.867 53.176 52.037 0.453 0.000 0.863 108 A CB -0.487 18.663 19.000 0.249 0.000 1.029 108 A HN 0.076 8.391 8.150 0.275 0.000 0.542 109 S N 3.244 119.037 115.700 0.155 0.000 2.994 109 S HA -0.102 4.413 4.470 0.075 0.000 0.247 109 S C -1.137 173.488 174.600 0.042 0.000 1.323 109 S CA -0.666 57.585 58.200 0.086 0.000 1.246 109 S CB -0.914 62.343 63.200 0.095 0.000 0.994 109 S HN 0.059 8.490 8.310 0.203 0.000 0.484 110 A N 0.160 122.958 122.820 -0.037 0.000 3.865 110 A HA 0.252 4.581 4.320 0.016 0.000 0.284 110 A C -2.086 175.392 177.584 -0.176 0.000 1.105 110 A CA -0.513 51.486 52.037 -0.065 0.000 0.605 110 A CB 1.484 20.477 19.000 -0.011 0.000 1.594 110 A HN -0.400 7.618 8.150 -0.065 0.093 0.741 111 T N -0.966 113.491 114.554 -0.163 0.000 3.335 111 T HA 0.229 4.495 4.350 -0.199 -0.036 0.321 111 T C -2.012 172.764 174.700 0.126 0.000 0.960 111 T CA -0.096 61.936 62.100 -0.113 0.000 1.034 111 T CB 1.460 70.323 68.868 -0.007 0.000 1.040 111 T HN 0.066 8.305 8.240 -0.001 0.000 0.454 112 Y N 4.695 124.980 120.300 -0.025 0.000 2.717 112 Y HA 0.553 5.269 4.550 -0.059 -0.201 0.329 112 Y C -0.922 174.953 175.900 -0.042 0.000 1.017 112 Y CA -4.865 53.206 58.100 -0.047 0.000 1.275 112 Y CB -0.449 37.975 38.460 -0.059 0.000 1.109 112 Y HN -0.256 7.776 8.280 -0.190 0.134 0.511 113 P HA 0.115 4.562 4.420 0.045 0.000 0.277 113 P C -1.229 176.086 177.300 0.025 0.000 1.276 113 P CA -0.744 62.382 63.100 0.044 0.000 0.788 113 P CB 1.357 33.063 31.700 0.011 0.000 1.114 114 A N -2.736 120.089 122.820 0.009 0.000 3.248 114 A HA 0.343 4.655 4.320 -0.013 0.000 0.315 114 A C -1.033 176.544 177.584 -0.013 0.000 0.974 114 A CA -0.196 51.838 52.037 -0.004 0.000 0.939 114 A CB 0.672 19.674 19.000 0.004 0.000 1.061 114 A HN 0.084 8.239 8.150 0.009 0.000 0.481 115 T N 1.678 116.219 114.554 -0.021 0.000 2.912 115 T HA 0.340 4.680 4.350 -0.016 0.000 0.326 115 T C -1.936 172.747 174.700 -0.028 0.000 1.080 115 T CA -3.287 58.800 62.100 -0.022 0.000 1.000 115 T CB 0.600 69.455 68.868 -0.022 0.000 1.008 115 T HN -0.436 7.788 8.240 -0.027 0.000 0.473 116 P HA 0.263 4.835 4.420 -0.034 -0.172 0.256 116 P C -1.597 175.690 177.300 -0.023 0.000 1.688 116 P CA -0.629 62.455 63.100 -0.027 0.000 1.162 116 P CB -1.184 30.502 31.700 -0.024 0.000 1.870 117 A N 4.923 127.728 122.820 -0.024 0.000 2.387 117 A HA 0.196 4.507 4.320 -0.016 0.000 0.303 117 A C 0.209 177.782 177.584 -0.018 0.000 1.145 117 A CA -1.689 50.337 52.037 -0.019 0.000 0.801 117 A CB 2.248 21.237 19.000 -0.018 0.000 1.342 117 A HN -0.163 7.946 8.150 -0.030 0.023 0.440 118 A N -0.331 122.481 122.820 -0.013 0.000 1.841 118 A HA -0.185 4.128 4.320 -0.011 0.000 0.216 118 A C 0.267 177.847 177.584 -0.006 0.000 1.199 118 A CA 2.926 54.957 52.037 -0.009 0.000 0.621 118 A CB -0.480 18.516 19.000 -0.006 0.000 0.835 118 A HN 0.539 8.682 8.150 -0.011 0.000 0.445 119 D N -2.978 117.420 120.400 -0.003 0.000 2.413 119 D HA -0.026 4.623 4.640 0.015 0.000 0.237 119 D C -1.565 174.730 176.300 -0.008 0.000 1.171 119 D CA -0.091 53.912 54.000 0.006 0.000 0.839 119 D CB -0.227 40.579 40.800 0.010 0.000 0.950 119 D HN -0.116 8.251 8.370 -0.004 0.000 0.499 120 D N -2.181 118.205 120.400 -0.023 0.000 2.823 120 D HA 0.350 4.947 4.640 -0.071 0.000 0.255 120 D C -1.975 174.293 176.300 -0.053 0.000 1.257 120 D CA -0.964 53.007 54.000 -0.049 0.000 0.803 120 D CB 1.834 42.609 40.800 -0.041 0.000 1.384 120 D HN -0.713 7.425 8.370 -0.019 0.221 0.541 121 P HA 0.027 4.417 4.420 -0.049 0.000 0.256 121 P C -0.187 177.065 177.300 -0.082 0.000 1.335 121 P CA -0.064 63.002 63.100 -0.057 0.000 0.808 121 P CB -0.073 31.604 31.700 -0.039 0.000 1.305 122 E N -4.603 115.541 120.200 -0.093 0.000 6.948 122 E HA -0.454 3.841 4.350 -0.091 0.000 0.167 122 E C -1.322 175.198 176.600 -0.134 0.000 1.490 122 E CA 1.368 57.711 56.400 -0.094 0.000 2.589 122 E CB -1.517 28.145 29.700 -0.064 0.000 1.795 122 E HN -0.271 7.906 8.360 -0.090 0.129 0.425 123 G N -2.456 106.257 108.800 -0.144 0.000 2.434 123 G HA2 0.463 4.269 3.960 -0.349 0.000 0.330 123 G HA3 0.463 4.154 3.960 -0.549 -0.060 0.330 123 G C -2.089 172.609 174.900 -0.337 0.000 1.155 123 G CA -1.015 43.873 45.100 -0.353 0.000 0.917 123 G HN -0.292 7.892 8.290 -0.066 0.066 0.493 124 Q N -0.974 118.581 119.800 -0.409 0.000 2.778 124 Q HA 0.496 4.716 4.340 -0.260 -0.036 0.395 124 Q C -2.228 173.603 176.000 -0.282 0.000 0.645 124 Q CA -1.485 54.140 55.803 -0.297 0.000 0.925 124 Q CB 3.110 31.711 28.738 -0.230 0.000 1.101 124 Q HN -0.128 7.848 8.270 -0.490 0.000 0.445 125 I N -0.519 119.907 120.570 -0.240 0.000 2.474 125 I HA 0.299 4.452 4.170 -0.029 0.000 0.294 125 I C -2.053 174.104 176.117 0.066 0.000 1.005 125 I CA -1.657 59.590 61.300 -0.087 0.000 1.113 125 I CB 3.730 41.594 38.000 -0.228 0.000 1.289 125 I HN -0.378 7.650 8.210 -0.304 0.000 0.436 126 A N 6.512 129.459 122.820 0.211 0.000 2.304 126 A HA 0.378 4.858 4.320 0.267 0.000 0.314 126 A C -2.030 175.821 177.584 0.445 0.000 1.187 126 A CA -1.526 50.674 52.037 0.272 0.000 0.810 126 A CB 2.486 21.559 19.000 0.122 0.000 1.183 126 A HN 0.209 8.462 8.150 0.173 0.000 0.487 127 F N 2.621 122.646 119.950 0.125 0.000 2.382 127 F HA 0.358 5.048 4.527 0.057 -0.129 0.361 127 F C -0.597 175.277 175.800 0.123 0.000 1.109 127 F CA -2.186 55.870 58.000 0.094 0.000 1.031 127 F CB 2.625 41.683 39.000 0.097 0.000 1.234 127 F HN 0.002 8.634 8.300 0.553 0.000 0.445 128 Q N 4.675 124.586 119.800 0.184 0.000 2.472 128 Q HA 0.180 4.711 4.340 0.318 0.000 0.227 128 Q C -0.658 175.554 176.000 0.353 0.000 1.156 128 Q CA -0.542 55.432 55.803 0.285 0.000 0.924 128 Q CB -0.399 28.516 28.738 0.295 0.000 1.354 128 Q HN 0.363 8.655 8.270 0.037 0.000 0.525 129 L N 3.636 125.049 121.223 0.316 0.000 2.968 129 L HA 0.170 4.792 4.340 0.469 0.000 0.235 129 L C -0.650 176.529 176.870 0.515 0.000 1.323 129 L CA -0.784 54.312 54.840 0.427 0.000 1.159 129 L CB -0.859 41.351 42.059 0.252 0.000 1.523 129 L HN -0.316 8.045 8.230 0.239 0.012 0.468 130 G N -2.195 106.884 108.800 0.466 0.000 2.591 130 G HA2 0.271 4.570 3.960 0.186 0.000 0.306 130 G HA3 0.271 4.162 3.960 -0.032 0.050 0.306 130 G C -0.448 174.334 174.900 -0.196 0.000 1.334 130 G CA -0.647 44.534 45.100 0.135 0.000 0.981 130 G HN -0.961 7.568 8.290 0.567 0.101 0.491 131 G N 4.590 113.232 108.800 -0.263 0.000 2.417 131 G HA2 -0.310 3.450 3.960 -0.333 0.000 0.291 131 G HA3 -0.310 3.251 3.960 -0.665 0.000 0.291 131 G C -1.165 173.103 174.900 -1.054 0.000 1.094 131 G CA 0.417 45.173 45.100 -0.573 0.000 1.146 131 G HN -0.180 7.961 8.290 -0.072 0.105 0.519 132 F N -1.029 118.830 119.950 -0.152 0.000 1.826 132 F HA 0.026 4.428 4.527 -0.207 0.000 0.231 132 F C -1.145 174.372 175.800 -0.472 0.000 1.252 132 F CA -0.152 57.672 58.000 -0.293 0.000 1.294 132 F CB 1.098 39.905 39.000 -0.322 0.000 1.951 132 F HN -0.455 7.758 8.300 -0.145 0.000 0.188 133 S N 1.787 117.032 115.700 -0.758 0.000 2.439 133 S HA 0.085 4.280 4.470 -0.459 0.000 0.282 133 S C 0.356 174.779 174.600 -0.294 0.000 1.170 133 S CA -1.886 55.833 58.200 -0.802 0.000 1.054 133 S CB 0.999 63.154 63.200 -1.741 0.000 0.956 133 S HN -0.206 7.388 8.310 -1.193 0.000 0.490 134 A N 7.350 130.119 122.820 -0.086 0.000 1.824 134 A HA -0.327 4.031 4.320 0.064 0.000 0.215 134 A C -0.022 177.663 177.584 0.167 0.000 1.209 134 A CA 2.497 54.564 52.037 0.051 0.000 0.614 134 A CB -0.088 18.919 19.000 0.013 0.000 0.852 134 A HN 0.492 8.572 8.150 -0.117 0.000 0.447 135 D N -0.465 120.018 120.400 0.137 0.000 2.192 135 D HA -0.144 4.578 4.640 0.136 0.000 0.238 135 D C -0.047 176.447 176.300 0.324 0.000 1.348 135 D CA 1.535 55.639 54.000 0.174 0.000 0.938 135 D CB 0.729 41.602 40.800 0.121 0.000 1.256 135 D HN -0.239 8.177 8.370 0.076 0.000 0.529 136 A N -1.473 121.491 122.820 0.239 0.000 2.354 136 A HA -0.118 4.382 4.320 0.196 -0.062 0.269 136 A C -1.074 176.703 177.584 0.323 0.000 1.109 136 A CA 0.539 52.704 52.037 0.214 0.000 0.800 136 A CB 0.524 19.568 19.000 0.072 0.000 1.045 136 A HN 0.172 8.418 8.150 0.160 0.000 0.489 137 W N 0.963 122.273 121.300 0.016 0.000 3.121 137 W HA 0.332 4.997 4.660 0.008 0.000 0.415 137 W C -2.319 174.203 176.519 0.005 0.000 1.059 137 W CA -0.940 56.412 57.345 0.011 0.000 1.185 137 W CB 1.814 31.284 29.460 0.017 0.000 1.478 137 W HN -0.284 7.790 8.180 -0.176 0.000 0.615 138 T N -1.271 113.312 114.554 0.049 0.000 2.718 138 T HA 0.179 4.364 4.350 -0.398 -0.073 0.306 138 T C -2.163 172.616 174.700 0.133 0.000 1.485 138 T CA -0.728 61.303 62.100 -0.115 0.000 0.997 138 T CB 2.076 70.903 68.868 -0.068 0.000 1.504 138 T HN -0.274 8.279 8.240 0.522 0.000 0.497 139 L N 0.987 122.230 121.223 0.033 0.000 2.381 139 L HA 0.334 4.758 4.340 0.139 0.000 0.274 139 L C -2.377 174.485 176.870 -0.013 0.000 0.988 139 L CA -0.537 54.349 54.840 0.076 0.000 0.824 139 L CB 4.153 46.269 42.059 0.095 0.000 1.263 139 L HN -0.097 8.096 8.230 -0.061 0.000 0.410 140 c N 4.277 122.882 118.600 0.008 0.000 2.409 140 c HA 0.482 5.180 4.570 -0.109 -0.194 0.297 140 c C -0.885 173.198 174.090 -0.012 0.000 1.083 140 c CA -0.595 55.709 56.329 -0.041 0.000 1.515 140 c CB -1.301 41.202 42.510 -0.012 0.000 1.869 140 c HN 0.636 8.883 8.230 0.056 0.017 0.413 141 L N 3.508 124.682 121.223 -0.082 0.000 2.567 141 L HA 0.495 5.073 4.340 0.177 -0.132 0.238 141 L C -1.679 175.273 176.870 0.136 0.000 1.168 141 L CA -1.124 53.747 54.840 0.052 0.000 0.817 141 L CB 1.674 43.694 42.059 -0.066 0.000 1.409 141 L HN 0.141 8.238 8.230 -0.222 0.000 0.502 142 D N -7.148 113.450 120.400 0.330 0.000 2.334 142 D HA -0.051 4.941 4.640 0.586 0.000 0.182 142 D C -1.841 174.537 176.300 0.130 0.000 1.157 142 D CA -0.127 54.073 54.000 0.332 0.000 0.807 142 D CB 1.566 42.457 40.800 0.152 0.000 2.649 142 D HN -0.025 8.538 8.370 0.321 0.000 0.494 143 D N -0.347 120.015 120.400 -0.063 0.000 2.897 143 D HA -0.375 4.189 4.640 -0.194 -0.040 0.250 143 D C -1.598 174.623 176.300 -0.131 0.000 1.086 143 D CA 1.503 55.422 54.000 -0.134 0.000 0.799 143 D CB -0.492 40.295 40.800 -0.021 0.000 1.043 143 D HN 0.186 8.394 8.370 -0.119 0.092 0.427 144 V N -0.220 119.494 119.914 -0.334 0.000 2.368 144 V HA 0.138 4.603 4.120 0.102 -0.284 0.266 144 V C -0.851 175.252 176.094 0.014 0.000 1.045 144 V CA -0.963 61.289 62.300 -0.080 0.000 0.899 144 V CB -0.185 31.519 31.823 -0.198 0.000 1.006 144 V HN -0.801 6.926 8.190 -0.772 0.000 0.470 145 A N 8.120 131.001 122.820 0.102 0.000 2.386 145 A HA 0.297 4.672 4.320 0.093 0.000 0.308 145 A C -2.645 175.050 177.584 0.186 0.000 1.128 145 A CA -1.632 50.473 52.037 0.113 0.000 0.789 145 A CB 3.473 22.517 19.000 0.073 0.000 1.325 145 A HN -0.107 8.123 8.150 0.132 0.000 0.437 146 L N 0.527 121.859 121.223 0.181 0.000 2.635 146 L HA 0.393 5.121 4.340 0.262 -0.230 0.251 146 L C -2.254 174.766 176.870 0.249 0.000 1.056 146 L CA 0.454 55.436 54.840 0.237 0.000 0.936 146 L CB 1.742 43.955 42.059 0.257 0.000 1.162 146 L HN 0.117 8.434 8.230 0.146 0.000 0.481 147 D N 2.141 122.690 120.400 0.248 0.000 2.450 147 D HA 0.300 5.127 4.640 0.313 0.000 0.238 147 D C -1.718 174.673 176.300 0.152 0.000 1.020 147 D CA -1.644 52.502 54.000 0.244 0.000 1.010 147 D CB 3.144 44.008 40.800 0.107 0.000 1.342 147 D HN -0.089 8.396 8.370 0.191 0.000 0.530 148 S N 0.947 116.596 115.700 -0.084 0.000 2.422 148 S HA 0.113 4.188 4.470 -0.867 -0.125 0.298 148 S C 0.187 174.620 174.600 -0.278 0.000 1.118 148 S CA -0.377 57.488 58.200 -0.558 0.000 1.083 148 S CB 0.129 62.884 63.200 -0.741 0.000 0.971 148 S HN 0.225 8.561 8.310 0.043 0.000 0.478 149 E N 3.188 123.237 120.200 -0.253 0.000 7.289 149 E HA -0.371 3.898 4.350 -0.136 0.000 0.402 149 E C -2.153 174.393 176.600 -0.090 0.000 0.630 149 E CA 1.042 57.352 56.400 -0.150 0.000 0.967 149 E CB -0.063 29.549 29.700 -0.147 0.000 0.933 149 E HN 0.280 8.454 8.360 -0.310 0.000 0.285 150 V N 1.760 121.636 119.914 -0.062 0.000 3.206 150 V HA 0.177 4.278 4.120 -0.032 0.000 0.305 150 V C -1.450 174.628 176.094 -0.027 0.000 1.257 150 V CA -1.430 60.849 62.300 -0.034 0.000 1.057 150 V CB 2.299 34.111 31.823 -0.019 0.000 1.075 150 V HN -0.074 8.077 8.190 -0.065 0.000 0.443 151 E N 3.294 123.483 120.200 -0.018 0.000 2.492 151 E HA -0.130 4.209 4.350 -0.017 0.000 0.266 151 E C -0.296 176.296 176.600 -0.014 0.000 1.187 151 E CA 1.268 57.659 56.400 -0.015 0.000 1.036 151 E CB 0.547 30.241 29.700 -0.009 0.000 0.994 151 E HN 0.372 8.724 8.360 -0.014 0.000 0.468 152 L N 0.000 121.216 121.223 -0.012 0.000 2.949 152 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 152 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 152 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 152 L HN 0.000 8.223 8.230 -0.012 0.000 0.502