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 1t8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHANLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 4.301 4.320 -0.031 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.109 0.000 0.831 2 F N 2.910 122.812 119.950 -0.079 0.000 2.206 2 F HA -0.202 4.305 4.527 -0.033 0.000 0.298 2 F C -0.648 175.143 175.800 -0.015 0.000 1.090 2 F CA 2.084 60.058 58.000 -0.043 0.000 1.323 2 F CB 0.907 39.882 39.000 -0.042 0.000 1.028 2 F HN 0.593 8.988 8.300 0.158 0.000 0.492 3 D N -5.456 114.834 120.400 -0.183 0.000 2.618 3 D HA 0.090 4.551 4.640 -0.298 0.000 0.278 3 D C -0.836 175.405 176.300 -0.099 0.000 1.203 3 D CA 0.432 54.313 54.000 -0.200 0.000 1.073 3 D CB 3.854 44.620 40.800 -0.057 0.000 1.632 3 D HN -0.325 7.998 8.370 -0.053 0.016 0.473 4 G N -1.477 107.154 108.800 -0.281 0.000 2.325 4 G HA2 0.040 3.792 3.960 -0.347 0.000 0.295 4 G HA3 0.040 3.685 3.960 -0.524 0.000 0.295 4 G C -3.057 171.144 174.900 -1.164 0.000 1.274 4 G CA 0.244 44.998 45.100 -0.578 0.000 0.857 4 G HN -0.710 7.401 8.290 -0.299 0.000 0.499 5 T N 1.082 114.857 114.554 -1.299 0.000 3.193 5 T HA 0.770 4.244 4.350 -1.822 -0.218 0.332 5 T C -1.785 172.622 174.700 -0.488 0.000 1.208 5 T CA -1.058 60.368 62.100 -1.124 0.000 1.080 5 T CB 1.103 69.675 68.868 -0.493 0.000 1.180 5 T HN -0.167 7.476 8.240 -0.995 0.000 0.469 6 W N 4.962 126.261 121.300 -0.002 0.000 3.953 6 W HA 0.302 5.024 4.660 0.013 -0.054 0.286 6 W C -2.933 173.590 176.519 0.006 0.000 1.256 6 W CA -1.327 56.021 57.345 0.004 0.000 1.244 6 W CB 2.691 32.150 29.460 -0.003 0.000 1.262 6 W HN 0.916 9.215 8.180 0.198 0.000 0.522 7 K N -0.170 120.411 120.400 0.303 0.000 2.587 7 K HA 0.301 4.768 4.320 0.245 0.000 0.256 7 K C -2.194 174.488 176.600 0.137 0.000 0.974 7 K CA -0.308 56.106 56.287 0.213 0.000 0.855 7 K CB 1.190 33.789 32.500 0.164 0.000 1.292 7 K HN 0.001 8.464 8.250 0.249 -0.063 0.444 8 V N -4.020 115.960 119.914 0.110 0.000 5.136 8 V HA 0.063 4.230 4.120 0.079 0.000 0.124 8 V C -1.678 174.456 176.094 0.066 0.000 1.259 8 V CA -0.019 62.330 62.300 0.083 0.000 0.883 8 V CB 1.285 33.159 31.823 0.086 0.000 1.023 8 V HN 0.023 8.281 8.190 0.114 0.000 0.665 9 D N 0.323 120.752 120.400 0.048 0.000 2.758 9 D HA 0.417 5.090 4.640 0.055 0.000 0.262 9 D C -1.265 175.072 176.300 0.062 0.000 1.113 9 D CA -0.816 53.207 54.000 0.039 0.000 1.114 9 D CB 2.734 43.529 40.800 -0.008 0.000 1.363 9 D HN -0.520 7.870 8.370 0.033 0.000 0.617 10 R N -4.644 115.910 120.500 0.089 0.000 2.944 10 R HA 0.267 4.752 4.340 0.242 0.000 0.270 10 R C -3.028 173.405 176.300 0.222 0.000 0.989 10 R CA -1.159 55.075 56.100 0.223 0.000 0.853 10 R CB 1.855 32.306 30.300 0.253 0.000 1.430 10 R HN 0.092 8.398 8.270 0.061 0.000 0.450 11 N N -0.791 118.128 118.700 0.365 0.000 2.434 11 N HA -0.060 4.761 4.740 0.161 0.016 0.266 11 N C -0.908 174.637 175.510 0.059 0.000 1.223 11 N CA -0.648 52.533 53.050 0.219 0.000 0.972 11 N CB 2.055 40.800 38.487 0.429 0.000 1.207 11 N HN 0.108 8.899 8.380 0.684 0.000 0.525 12 E N -0.759 119.488 120.200 0.079 0.000 2.081 12 E HA 0.171 4.569 4.350 0.057 -0.014 0.281 12 E C -0.083 176.538 176.600 0.036 0.000 0.986 12 E CA -0.546 55.895 56.400 0.067 0.000 0.796 12 E CB 0.516 30.273 29.700 0.095 0.000 1.085 12 E HN 0.001 8.423 8.360 0.103 0.000 0.398 13 N N 6.134 124.745 118.700 -0.148 0.000 2.270 13 N HA -0.217 4.564 4.740 0.068 0.000 0.181 13 N C 0.752 176.157 175.510 -0.176 0.000 1.016 13 N CA 3.276 56.068 53.050 -0.429 0.000 0.870 13 N CB 0.079 37.766 38.487 -1.333 0.000 0.979 13 N HN 0.278 8.641 8.380 -0.176 -0.089 0.431 14 Y N -2.291 117.867 120.300 -0.237 0.000 2.538 14 Y HA -0.334 4.130 4.550 -0.142 0.000 0.287 14 Y C -0.115 175.784 175.900 -0.001 0.000 1.157 14 Y CA 2.394 60.424 58.100 -0.117 0.000 1.338 14 Y CB -0.753 37.643 38.460 -0.106 0.000 0.970 14 Y HN 0.372 8.753 8.280 -0.032 -0.120 0.564 15 E N -4.321 115.840 120.200 -0.066 0.000 2.357 15 E HA 0.086 4.290 4.350 -0.244 0.000 0.202 15 E C 1.495 178.147 176.600 0.087 0.000 0.855 15 E CA 0.545 56.885 56.400 -0.099 0.000 1.048 15 E CB 1.551 31.198 29.700 -0.087 0.000 1.037 15 E HN -0.277 7.943 8.360 0.061 0.176 0.499 16 K N 1.090 121.647 120.400 0.260 0.000 1.991 16 K HA -0.232 4.213 4.320 0.208 0.000 0.212 16 K C 2.400 179.220 176.600 0.366 0.000 1.049 16 K CA 3.190 59.702 56.287 0.375 0.000 0.932 16 K CB -0.061 32.868 32.500 0.715 0.000 0.717 16 K HN 0.515 8.798 8.250 0.257 0.121 0.441 17 F N -2.869 117.132 119.950 0.084 0.000 2.558 17 F HA 0.015 4.710 4.527 0.116 -0.099 0.298 17 F C 2.381 178.191 175.800 0.017 0.000 1.119 17 F CA 0.510 58.542 58.000 0.054 0.000 1.451 17 F CB -0.975 38.010 39.000 -0.025 0.000 1.091 17 F HN 0.319 9.138 8.300 1.071 0.123 0.563 18 M N 0.259 119.983 119.600 0.207 0.000 2.200 18 M HA -0.258 4.267 4.480 0.075 0.000 0.265 18 M C 1.298 177.614 176.300 0.027 0.000 1.066 18 M CA 3.580 58.914 55.300 0.056 0.000 1.127 18 M CB -0.083 32.455 32.600 -0.104 0.000 1.379 18 M HN -0.490 7.857 8.290 0.244 0.089 0.420 19 E N -2.310 117.912 120.200 0.036 0.000 2.276 19 E HA -0.092 4.253 4.350 -0.009 0.000 0.193 19 E C 0.670 177.277 176.600 0.012 0.000 0.983 19 E CA 1.989 58.394 56.400 0.009 0.000 0.861 19 E CB 1.132 30.835 29.700 0.004 0.000 0.817 19 E HN 0.584 8.758 8.360 0.070 0.228 0.485 20 K N -4.658 115.759 120.400 0.029 0.000 2.770 20 K HA 0.131 4.445 4.320 -0.010 0.000 0.195 20 K C 0.705 177.302 176.600 -0.005 0.000 1.515 20 K CA 0.479 56.764 56.287 -0.004 0.000 1.199 20 K CB 0.264 32.742 32.500 -0.038 0.000 1.681 20 K HN 0.057 8.151 8.250 0.068 0.197 0.586 21 M N 0.605 120.207 119.600 0.003 0.000 2.066 21 M HA -0.242 4.200 4.480 -0.063 0.000 0.259 21 M C 0.840 177.147 176.300 0.012 0.000 1.074 21 M CA 2.255 57.528 55.300 -0.045 0.000 1.114 21 M CB 0.763 33.242 32.600 -0.201 0.000 1.306 21 M HN -0.572 7.677 8.290 0.034 0.062 0.411 22 G N -6.756 102.083 108.800 0.065 0.000 2.509 22 G HA2 0.071 4.052 3.960 0.034 0.000 0.175 22 G HA3 0.071 4.070 3.960 0.066 0.000 0.175 22 G C -0.252 174.685 174.900 0.062 0.000 1.539 22 G CA 0.234 45.368 45.100 0.057 0.000 0.665 22 G HN -0.383 7.974 8.290 0.112 0.000 1.105 23 I N -2.059 118.566 120.570 0.092 0.000 4.773 23 I HA -0.788 3.494 4.170 0.099 -0.052 0.042 23 I C -0.926 175.226 176.117 0.058 0.000 0.630 23 I CA 2.416 63.761 61.300 0.076 0.000 0.606 23 I CB -1.295 36.734 38.000 0.049 0.000 0.584 23 I HN 0.019 8.311 8.210 0.137 0.000 0.154 24 N N 0.428 119.152 118.700 0.041 0.000 1.177 24 N HA -0.327 4.427 4.740 0.024 0.000 0.103 24 N C 0.287 175.814 175.510 0.029 0.000 0.767 24 N CA 2.244 55.312 53.050 0.030 0.000 0.829 24 N CB -0.134 38.369 38.487 0.027 0.000 0.988 24 N HN -0.106 8.257 8.380 0.037 0.039 0.668 25 V N -1.686 118.240 119.914 0.019 0.000 2.135 25 V HA 0.053 4.187 4.120 0.023 0.000 0.287 25 V C -0.709 175.389 176.094 0.007 0.000 1.607 25 V CA -0.692 61.617 62.300 0.014 0.000 1.585 25 V CB -1.946 29.879 31.823 0.004 0.000 1.470 25 V HN 0.176 8.375 8.190 0.015 0.000 0.513 26 V N -5.006 114.926 119.914 0.031 0.000 5.043 26 V HA -0.552 3.616 4.120 0.080 0.000 0.267 26 V C 0.026 176.090 176.094 -0.050 0.000 0.597 26 V CA 1.150 63.465 62.300 0.025 0.000 0.703 26 V CB -1.796 30.037 31.823 0.016 0.000 0.558 26 V HN -0.264 7.886 8.190 0.049 0.069 1.038 27 K N 0.143 120.529 120.400 -0.024 0.000 1.967 27 K HA -0.248 4.037 4.320 -0.059 0.000 0.212 27 K C 0.591 177.146 176.600 -0.074 0.000 1.044 27 K CA 2.014 58.277 56.287 -0.041 0.000 0.942 27 K CB -0.183 32.314 32.500 -0.005 0.000 0.726 27 K HN -0.628 7.611 8.250 0.007 0.015 0.440 28 R N -2.679 117.800 120.500 -0.035 0.000 2.788 28 R HA -0.029 4.224 4.340 -0.144 0.000 0.264 28 R C -0.409 175.723 176.300 -0.280 0.000 1.267 28 R CA -1.792 54.246 56.100 -0.104 0.000 1.213 28 R CB -1.354 29.007 30.300 0.101 0.000 1.256 28 R HN 0.093 8.377 8.270 0.023 0.000 0.556 29 K N 1.036 121.318 120.400 -0.196 0.000 2.150 29 K HA 0.030 4.173 4.320 -0.240 0.033 0.261 29 K C -0.202 176.179 176.600 -0.364 0.000 1.127 29 K CA -1.176 54.994 56.287 -0.195 0.000 0.989 29 K CB -1.794 30.756 32.500 0.083 0.000 1.475 29 K HN -0.669 7.368 8.250 -0.164 0.115 0.391 30 L N 1.497 122.489 121.223 -0.385 0.000 2.653 30 L HA 0.083 4.375 4.340 -0.080 0.000 0.231 30 L C 0.454 177.237 176.870 -0.145 0.000 1.153 30 L CA -0.673 54.039 54.840 -0.213 0.000 0.933 30 L CB -0.138 41.777 42.059 -0.240 0.000 1.175 30 L HN -0.333 7.543 8.230 -0.563 0.016 0.473 31 G N -1.424 107.291 108.800 -0.141 0.000 2.404 31 G HA2 -0.105 3.962 3.960 -0.140 0.000 0.214 31 G HA3 -0.105 3.966 3.960 0.067 -0.070 0.214 31 G C -1.228 173.729 174.900 0.094 0.000 1.189 31 G CA 0.547 45.632 45.100 -0.026 0.000 0.789 31 G HN -0.376 7.721 8.290 -0.171 0.089 0.533 32 A N -0.156 122.731 122.820 0.113 0.000 2.429 32 A HA 0.157 4.544 4.320 0.111 0.000 0.289 32 A C -1.714 175.859 177.584 -0.017 0.000 1.043 32 A CA -0.343 51.739 52.037 0.074 0.000 0.722 32 A CB 0.882 19.984 19.000 0.169 0.000 1.243 32 A HN -0.500 7.680 8.150 0.049 0.000 0.415 33 H N -2.646 116.329 119.070 -0.159 0.000 5.210 33 H HA -0.040 4.419 4.556 -0.161 0.000 0.547 33 H C -2.191 173.092 175.328 -0.075 0.000 1.417 33 H CA 0.390 56.343 56.048 -0.158 0.000 1.331 33 H CB -1.724 27.910 29.762 -0.212 0.000 4.052 33 H HN 0.259 8.598 8.280 0.098 0.000 0.611 34 A N -0.728 122.014 122.820 -0.129 0.000 2.573 34 A HA 0.009 4.253 4.320 -0.127 0.000 0.299 34 A C -2.789 174.770 177.584 -0.041 0.000 1.060 34 A CA -0.201 51.751 52.037 -0.142 0.000 0.736 34 A CB 2.053 20.903 19.000 -0.249 0.000 1.280 34 A HN -0.307 7.820 8.150 -0.038 0.000 0.401 35 N N 0.875 119.565 118.700 -0.017 0.000 2.467 35 N HA 0.037 4.793 4.740 0.027 0.000 0.262 35 N C -1.577 173.946 175.510 0.021 0.000 1.234 35 N CA -0.019 53.040 53.050 0.015 0.000 0.952 35 N CB 1.188 39.687 38.487 0.020 0.000 1.158 35 N HN -0.020 8.344 8.380 -0.027 0.000 0.463 36 L N -7.096 114.154 121.223 0.044 0.000 2.724 36 L HA 0.415 4.939 4.340 0.045 -0.157 0.258 36 L C -2.130 174.787 176.870 0.077 0.000 0.967 36 L CA -0.907 53.967 54.840 0.057 0.000 0.891 36 L CB 4.046 46.147 42.059 0.071 0.000 1.456 36 L HN -0.092 8.170 8.230 0.052 0.000 0.416 37 K N -1.398 119.048 120.400 0.077 0.000 2.324 37 K HA 0.257 4.645 4.320 0.113 0.000 0.253 37 K C -1.980 174.690 176.600 0.116 0.000 0.932 37 K CA -1.164 55.175 56.287 0.088 0.000 0.799 37 K CB 2.732 35.258 32.500 0.043 0.000 1.154 37 K HN -0.024 8.173 8.250 0.065 0.092 0.425 38 L N 2.412 123.749 121.223 0.191 0.000 2.356 38 L HA 0.362 4.820 4.340 0.197 0.000 0.277 38 L C -1.520 175.319 176.870 -0.052 0.000 0.996 38 L CA -0.789 54.217 54.840 0.277 0.000 0.822 38 L CB 2.723 45.141 42.059 0.597 0.000 1.256 38 L HN 0.067 8.437 8.230 0.233 0.000 0.413 39 T N 4.620 119.070 114.554 -0.174 0.000 2.838 39 T HA 0.846 4.814 4.350 -0.934 -0.178 0.292 39 T C -1.644 172.908 174.700 -0.247 0.000 1.113 39 T CA -1.525 60.304 62.100 -0.451 0.000 1.008 39 T CB 3.779 72.499 68.868 -0.247 0.000 1.259 39 T HN 0.598 8.837 8.240 -0.002 0.000 0.520 40 I N -3.641 116.812 120.570 -0.195 0.000 2.654 40 I HA 0.370 4.518 4.170 -0.026 0.007 0.282 40 I C -3.170 172.993 176.117 0.077 0.000 1.258 40 I CA -0.451 60.842 61.300 -0.011 0.000 1.088 40 I CB 1.277 39.360 38.000 0.139 0.000 1.316 40 I HN 0.099 8.163 8.210 -0.242 0.000 0.448 41 T N 7.203 121.762 114.554 0.007 0.000 3.767 41 T HA 0.255 4.632 4.350 0.044 0.000 0.360 41 T C -1.410 173.232 174.700 -0.096 0.000 1.181 41 T CA 0.291 62.392 62.100 0.003 0.000 1.110 41 T CB 1.009 69.904 68.868 0.045 0.000 1.201 41 T HN -0.412 7.720 8.240 -0.023 0.094 0.474 42 Q N 5.327 124.998 119.800 -0.214 0.000 1.561 42 Q HA 0.082 4.353 4.340 -0.114 0.000 0.144 42 Q C -1.750 174.103 176.000 -0.244 0.000 0.523 42 Q CA 0.293 55.989 55.803 -0.177 0.000 0.856 42 Q CB 0.906 29.565 28.738 -0.132 0.000 0.915 42 Q HN 0.097 8.146 8.270 -0.369 0.000 0.194 43 E N 0.131 120.133 120.200 -0.330 0.000 2.243 43 E HA 0.273 4.485 4.350 -0.230 0.000 0.260 43 E C -1.295 174.995 176.600 -0.517 0.000 0.985 43 E CA -1.157 55.056 56.400 -0.312 0.000 0.858 43 E CB 1.851 31.419 29.700 -0.219 0.000 1.210 43 E HN 0.133 8.283 8.360 -0.349 0.000 0.411 44 G N 0.335 108.924 108.800 -0.352 0.000 3.628 44 G HA2 0.204 3.671 3.960 -0.822 0.000 0.328 44 G HA3 0.204 4.066 3.960 -0.163 0.000 0.328 44 G C -1.537 173.244 174.900 -0.197 0.000 1.200 44 G CA -0.465 44.413 45.100 -0.371 0.000 1.364 44 G HN 0.272 8.432 8.290 -0.218 0.000 0.503 45 N N -0.722 117.802 118.700 -0.294 0.000 3.560 45 N HA -0.027 4.632 4.740 -0.135 0.000 0.183 45 N C -2.390 172.871 175.510 -0.414 0.000 1.495 45 N CA 0.235 53.151 53.050 -0.224 0.000 0.793 45 N CB 1.102 39.519 38.487 -0.117 0.000 1.681 45 N HN -0.436 7.586 8.380 -0.465 0.079 0.667 46 K N 0.588 120.590 120.400 -0.663 0.000 2.772 46 K HA 0.205 3.912 4.320 -1.022 0.000 0.292 46 K C -3.181 172.807 176.600 -1.019 0.000 1.049 46 K CA 0.336 56.092 56.287 -0.885 0.000 0.846 46 K CB 2.904 35.097 32.500 -0.510 0.000 1.514 46 K HN -0.375 7.565 8.250 -0.517 0.000 0.373 47 F N -2.945 116.853 119.950 -0.254 0.000 3.395 47 F HA 0.418 4.911 4.527 -0.056 0.000 0.382 47 F C -2.268 173.048 175.800 -0.807 0.000 1.264 47 F CA -1.293 56.506 58.000 -0.334 0.000 1.277 47 F CB 0.887 39.720 39.000 -0.279 0.000 1.780 47 F HN 0.157 7.993 8.300 -0.773 0.000 0.691 48 T N 2.801 117.229 114.554 -0.210 0.000 4.096 48 T HA 0.091 4.363 4.350 -0.131 0.000 0.336 48 T C -1.888 172.851 174.700 0.065 0.000 0.820 48 T CA -0.017 62.053 62.100 -0.050 0.000 0.986 48 T CB 1.203 70.271 68.868 0.333 0.000 1.077 48 T HN -0.279 7.900 8.240 -0.084 0.010 0.466 49 V N 8.382 128.333 119.914 0.062 0.000 2.795 49 V HA 0.127 4.283 4.120 0.060 0.000 0.272 49 V C -2.917 173.195 176.094 0.031 0.000 1.130 49 V CA 0.721 63.042 62.300 0.035 0.000 0.931 49 V CB 2.944 34.750 31.823 -0.029 0.000 1.062 49 V HN 0.395 8.629 8.190 0.073 0.000 0.476 50 K N 3.499 123.936 120.400 0.062 0.000 2.664 50 K HA 0.351 4.679 4.320 0.014 0.000 0.298 50 K C -2.071 174.559 176.600 0.050 0.000 1.152 50 K CA -0.374 55.945 56.287 0.054 0.000 1.038 50 K CB 1.646 34.210 32.500 0.106 0.000 1.342 50 K HN 0.022 8.223 8.250 0.078 0.095 0.496 51 E N 3.229 123.440 120.200 0.019 0.000 2.173 51 E HA 0.130 4.523 4.350 0.011 -0.037 0.249 51 E C -1.550 175.052 176.600 0.003 0.000 0.923 51 E CA -1.176 55.228 56.400 0.005 0.000 0.754 51 E CB -0.924 28.767 29.700 -0.015 0.000 1.177 51 E HN 0.028 8.390 8.360 0.005 0.000 0.430 52 S N 1.428 117.139 115.700 0.018 0.000 2.570 52 S HA 0.050 4.518 4.470 -0.003 0.000 0.286 52 S C -1.932 172.683 174.600 0.025 0.000 1.143 52 S CA 0.095 58.303 58.200 0.014 0.000 0.921 52 S CB 1.188 64.398 63.200 0.017 0.000 1.108 52 S HN -0.392 7.939 8.310 0.034 0.000 0.456 53 S N 3.542 119.250 115.700 0.013 0.000 2.615 53 S HA 0.635 5.380 4.470 0.015 -0.267 0.268 53 S C 0.282 174.892 174.600 0.017 0.000 1.146 53 S CA -0.820 57.389 58.200 0.015 0.000 0.818 53 S CB 3.275 66.488 63.200 0.022 0.000 1.111 53 S HN 0.149 8.460 8.310 0.002 0.000 0.465 54 N N 0.599 119.299 118.700 0.001 0.000 2.322 54 N HA -0.286 4.462 4.740 0.014 0.000 0.189 54 N C -0.591 175.005 175.510 0.144 0.000 1.012 54 N CA 2.707 55.769 53.050 0.019 0.000 0.880 54 N CB 0.163 38.606 38.487 -0.074 0.000 0.967 54 N HN 0.290 8.649 8.380 -0.035 0.000 0.439 55 F N -2.161 117.754 119.950 -0.058 0.000 2.300 55 F HA 0.039 4.544 4.527 -0.037 0.000 0.307 55 F C -1.020 174.760 175.800 -0.033 0.000 0.847 55 F CA 0.313 58.287 58.000 -0.043 0.000 1.076 55 F CB 1.131 40.105 39.000 -0.044 0.000 1.075 55 F HN -0.602 7.723 8.300 0.133 0.055 0.702 56 R N 0.588 121.051 120.500 -0.061 0.000 2.643 56 R HA 0.192 4.354 4.340 -0.296 0.000 0.272 56 R C -1.955 174.297 176.300 -0.080 0.000 0.995 56 R CA -0.749 55.260 56.100 -0.152 0.000 1.032 56 R CB 1.859 32.118 30.300 -0.068 0.000 1.126 56 R HN -0.116 8.208 8.270 0.090 0.000 0.505 57 N N 1.081 119.727 118.700 -0.089 0.000 2.747 57 N HA 0.065 4.793 4.740 -0.019 0.000 0.262 57 N C -1.776 173.704 175.510 -0.049 0.000 1.261 57 N CA -0.222 52.799 53.050 -0.047 0.000 0.809 57 N CB 0.916 39.379 38.487 -0.041 0.000 1.450 57 N HN 0.348 8.657 8.380 -0.119 0.000 0.560 58 I N 1.057 121.607 120.570 -0.033 0.000 2.744 58 I HA -0.032 4.130 4.170 -0.014 0.000 0.285 58 I C -2.622 173.491 176.117 -0.008 0.000 1.530 58 I CA 0.213 61.496 61.300 -0.029 0.000 1.064 58 I CB 2.771 40.736 38.000 -0.059 0.000 1.429 58 I HN 0.017 8.217 8.210 -0.016 0.000 0.425 59 D N 9.336 129.758 120.400 0.037 0.000 2.337 59 D HA 0.248 4.904 4.640 0.027 0.000 0.238 59 D C -2.138 174.258 176.300 0.160 0.000 1.331 59 D CA -0.077 53.978 54.000 0.092 0.000 0.967 59 D CB 0.350 41.246 40.800 0.161 0.000 1.382 59 D HN 0.153 8.488 8.370 0.039 0.059 0.549 60 V N -1.808 118.184 119.914 0.130 0.000 2.595 60 V HA 0.679 4.969 4.120 0.284 0.000 0.269 60 V C -2.301 173.913 176.094 0.200 0.000 0.982 60 V CA -1.637 60.775 62.300 0.187 0.000 0.873 60 V CB 0.902 32.779 31.823 0.089 0.000 1.051 60 V HN -0.146 8.070 8.190 0.044 0.000 0.466 61 V N 3.069 123.207 119.914 0.373 0.000 2.766 61 V HA 0.164 4.440 4.120 0.260 0.000 0.286 61 V C -2.387 173.914 176.094 0.345 0.000 1.237 61 V CA 0.391 62.909 62.300 0.363 0.000 0.934 61 V CB 3.241 35.312 31.823 0.413 0.000 1.068 61 V HN 0.340 8.881 8.190 0.584 0.000 0.451 62 F N 4.755 124.772 119.950 0.111 0.000 2.685 62 F HA 0.459 4.987 4.527 0.001 0.000 0.315 62 F C -1.904 173.849 175.800 -0.078 0.000 1.126 62 F CA -1.353 56.657 58.000 0.017 0.000 0.950 62 F CB 4.816 43.830 39.000 0.025 0.000 1.360 62 F HN 0.162 8.642 8.300 0.301 0.000 0.469 63 E N -1.547 118.728 120.200 0.123 0.000 2.378 63 E HA 0.410 4.736 4.350 -0.039 0.000 0.265 63 E C 0.503 177.074 176.600 -0.048 0.000 0.932 63 E CA -2.602 53.798 56.400 0.000 0.000 0.795 63 E CB 3.857 33.547 29.700 -0.016 0.000 1.296 63 E HN 0.172 8.674 8.360 0.237 0.000 0.438 64 L N 0.752 121.923 121.223 -0.087 0.000 2.197 64 L HA -0.203 4.020 4.340 -0.195 0.000 0.215 64 L C -0.923 176.011 176.870 0.107 0.000 1.095 64 L CA 2.255 57.057 54.840 -0.064 0.000 0.764 64 L CB 0.629 42.671 42.059 -0.029 0.000 0.897 64 L HN 0.724 8.910 8.230 -0.073 0.000 0.436 65 G N -5.452 103.417 108.800 0.115 0.000 3.743 65 G HA2 0.170 4.676 3.960 0.330 0.000 0.289 65 G HA3 0.170 4.210 3.960 0.134 0.000 0.289 65 G C -1.838 173.103 174.900 0.068 0.000 2.097 65 G CA -0.406 44.799 45.100 0.174 0.000 0.624 65 G HN -0.396 7.878 8.290 0.053 0.048 0.402 66 V N -1.688 118.281 119.914 0.091 0.000 3.147 66 V HA 0.182 4.169 4.120 -0.221 0.000 0.299 66 V C -2.419 173.567 176.094 -0.181 0.000 1.302 66 V CA -1.613 60.604 62.300 -0.139 0.000 1.015 66 V CB 3.625 35.293 31.823 -0.258 0.000 1.086 66 V HN -0.731 7.619 8.190 0.268 0.000 0.437 67 D N 0.035 120.225 120.400 -0.351 0.000 2.614 67 D HA 0.362 4.463 4.640 -0.898 0.000 0.264 67 D C -1.102 174.797 176.300 -0.669 0.000 1.092 67 D CA -2.355 51.357 54.000 -0.481 0.000 1.071 67 D CB 3.748 44.612 40.800 0.107 0.000 1.443 67 D HN -0.585 7.453 8.370 -0.409 0.086 0.528 68 F N -1.980 118.006 119.950 0.059 0.000 2.509 68 F HA 0.207 4.775 4.527 0.068 0.000 0.334 68 F C -0.980 174.874 175.800 0.090 0.000 1.060 68 F CA -1.478 56.590 58.000 0.114 0.000 0.997 68 F CB 2.583 41.779 39.000 0.327 0.000 1.271 68 F HN -0.318 7.965 8.300 -0.028 0.000 0.488 69 A N 1.464 124.496 122.820 0.353 0.000 2.328 69 A HA 0.190 4.602 4.320 0.130 -0.014 0.318 69 A C -1.914 175.850 177.584 0.300 0.000 1.347 69 A CA -0.762 51.411 52.037 0.226 0.000 0.842 69 A CB -0.182 18.935 19.000 0.196 0.000 1.148 69 A HN 0.112 8.519 8.150 0.429 0.000 0.499 70 Y N -1.517 118.866 120.300 0.138 0.000 2.741 70 Y HA 0.160 4.754 4.550 0.074 0.000 0.339 70 Y C -2.383 173.565 175.900 0.080 0.000 1.226 70 Y CA -1.811 56.341 58.100 0.088 0.000 1.072 70 Y CB 1.599 40.092 38.460 0.054 0.000 1.331 70 Y HN -0.425 7.779 8.280 -0.126 0.000 0.453 71 S N 0.159 115.983 115.700 0.207 0.000 2.422 71 S HA 0.312 4.936 4.470 -0.053 -0.186 0.308 71 S C 1.343 176.028 174.600 0.142 0.000 1.097 71 S CA -2.784 55.457 58.200 0.069 0.000 1.099 71 S CB 0.484 63.726 63.200 0.070 0.000 0.976 71 S HN 0.162 8.656 8.310 0.307 0.000 0.471 72 L N 8.002 129.218 121.223 -0.012 0.000 2.197 72 L HA -0.254 4.252 4.340 0.276 0.000 0.215 72 L C -0.324 176.630 176.870 0.141 0.000 1.095 72 L CA 2.152 57.048 54.840 0.093 0.000 0.764 72 L CB -0.155 41.897 42.059 -0.012 0.000 0.897 72 L HN 0.442 8.581 8.230 -0.151 0.000 0.436 73 A N -5.417 117.458 122.820 0.091 0.000 3.367 73 A HA 0.126 4.516 4.320 0.117 0.000 0.208 73 A C -2.144 175.479 177.584 0.065 0.000 1.043 73 A CA -0.583 51.513 52.037 0.098 0.000 1.079 73 A CB 0.434 19.512 19.000 0.130 0.000 1.314 73 A HN -0.683 7.455 8.150 0.051 0.043 0.668 74 D N -0.207 120.234 120.400 0.068 0.000 4.359 74 D HA 0.195 4.859 4.640 0.040 0.000 0.344 74 D C 0.144 176.481 176.300 0.063 0.000 1.642 74 D CA -0.078 53.951 54.000 0.047 0.000 0.981 74 D CB 1.066 41.880 40.800 0.022 0.000 1.479 74 D HN -0.672 7.757 8.370 0.098 0.000 0.647 75 G N -0.384 108.449 108.800 0.054 0.000 2.662 75 G HA2 -0.037 3.957 3.960 0.058 0.000 0.215 75 G HA3 -0.037 3.953 3.960 0.051 0.000 0.215 75 G C -1.311 173.641 174.900 0.086 0.000 1.310 75 G CA 1.093 46.230 45.100 0.061 0.000 0.849 75 G HN 0.395 8.710 8.290 0.042 0.000 0.568 76 T N -3.397 111.206 114.554 0.081 0.000 3.705 76 T HA 0.053 4.549 4.350 0.142 -0.061 0.342 76 T C -2.749 171.994 174.700 0.072 0.000 1.043 76 T CA -0.281 61.882 62.100 0.105 0.000 1.071 76 T CB 2.329 71.265 68.868 0.113 0.000 1.124 76 T HN -0.538 7.740 8.240 0.063 0.000 0.467 77 E N 3.911 124.140 120.200 0.048 0.000 2.640 77 E HA 0.239 4.780 4.350 0.043 -0.165 0.360 77 E C -2.770 173.819 176.600 -0.019 0.000 1.014 77 E CA 0.014 56.429 56.400 0.025 0.000 0.757 77 E CB 1.545 31.257 29.700 0.020 0.000 1.565 77 E HN 0.153 8.484 8.360 0.041 0.054 0.381 78 L N 0.533 121.759 121.223 0.005 0.000 3.020 78 L HA 0.311 4.663 4.340 0.020 0.000 0.273 78 L C -2.699 174.218 176.870 0.078 0.000 1.018 78 L CA -0.285 54.552 54.840 -0.006 0.000 0.950 78 L CB 3.888 45.836 42.059 -0.184 0.000 1.510 78 L HN -0.436 7.863 8.230 0.047 -0.041 0.404 79 T N -3.228 111.390 114.554 0.106 0.000 2.940 79 T HA 0.506 5.210 4.350 0.228 -0.217 0.288 79 T C -0.526 174.243 174.700 0.115 0.000 1.033 79 T CA -2.445 59.755 62.100 0.167 0.000 1.033 79 T CB 2.638 71.600 68.868 0.157 0.000 1.079 79 T HN -0.141 8.157 8.240 0.097 0.000 0.496 80 G N 1.969 110.827 108.800 0.097 0.000 2.814 80 G HA2 0.359 4.209 3.960 -0.157 0.000 0.300 80 G HA3 0.359 4.268 3.960 -0.343 -0.154 0.300 80 G C -1.753 172.863 174.900 -0.473 0.000 1.406 80 G CA -0.351 44.614 45.100 -0.225 0.000 1.041 80 G HN 0.283 8.794 8.290 0.367 0.000 0.532 81 T N 3.983 118.393 114.554 -0.240 0.000 2.775 81 T HA 0.061 4.249 4.350 -0.180 0.055 0.320 81 T C -2.498 172.117 174.700 -0.142 0.000 1.597 81 T CA -0.106 61.889 62.100 -0.175 0.000 1.022 81 T CB 2.776 71.590 68.868 -0.090 0.000 1.485 81 T HN -0.354 7.758 8.240 -0.192 0.013 0.494 82 W N -1.185 120.172 121.300 0.095 0.000 3.261 82 W HA 0.044 4.892 4.660 0.091 -0.133 0.321 82 W C -1.705 175.010 176.519 0.327 0.000 1.076 82 W CA 0.307 57.769 57.345 0.194 0.000 1.261 82 W CB 3.464 33.134 29.460 0.350 0.000 1.166 82 W HN 0.315 8.598 8.180 0.229 0.034 0.395 83 T N 7.557 122.342 114.554 0.385 0.000 2.977 83 T HA 0.912 5.770 4.350 0.459 -0.233 0.346 83 T C -1.063 173.833 174.700 0.327 0.000 1.140 83 T CA -0.515 61.800 62.100 0.360 0.000 1.040 83 T CB 0.836 69.818 68.868 0.189 0.000 1.046 83 T HN -0.240 8.102 8.240 0.222 0.031 0.494 84 M N 4.133 124.032 119.600 0.498 0.000 3.213 84 M HA 0.362 4.989 4.480 0.245 0.000 0.278 84 M C -2.774 173.806 176.300 0.466 0.000 1.332 84 M CA -2.590 52.933 55.300 0.371 0.000 0.810 84 M CB 4.128 36.869 32.600 0.235 0.000 1.676 84 M HN -0.268 8.532 8.290 0.849 0.000 0.463 85 E N -1.905 118.488 120.200 0.322 0.000 2.280 85 E HA 0.137 4.658 4.350 0.286 0.000 0.261 85 E C -0.372 176.455 176.600 0.377 0.000 1.088 85 E CA -1.303 55.276 56.400 0.297 0.000 0.915 85 E CB 1.453 31.261 29.700 0.180 0.000 1.141 85 E HN 0.080 8.585 8.360 0.242 0.000 0.433 86 G N -0.741 108.283 108.800 0.373 0.000 2.530 86 G HA2 0.024 4.278 3.960 0.490 0.000 0.313 86 G HA3 0.024 4.181 3.960 0.328 0.000 0.313 86 G C -0.821 174.098 174.900 0.032 0.000 0.971 86 G CA -0.216 45.076 45.100 0.320 0.000 1.237 86 G HN 0.547 9.063 8.290 0.377 0.000 0.446 87 N N 3.474 122.212 118.700 0.063 0.000 2.466 87 N HA -0.059 4.669 4.740 -0.019 0.000 0.331 87 N C -1.815 173.700 175.510 0.008 0.000 1.149 87 N CA 0.900 53.956 53.050 0.011 0.000 2.034 87 N CB 1.736 40.232 38.487 0.016 0.000 2.182 87 N HN -0.342 8.113 8.380 0.126 0.000 1.142 88 K N -1.557 118.859 120.400 0.027 0.000 2.615 88 K HA 0.147 4.434 4.320 -0.055 0.000 0.291 88 K C -3.049 173.525 176.600 -0.043 0.000 1.017 88 K CA -0.683 55.594 56.287 -0.016 0.000 0.882 88 K CB 2.571 35.076 32.500 0.009 0.000 1.522 88 K HN -0.291 8.010 8.250 0.085 0.000 0.412 89 L N -0.601 120.582 121.223 -0.067 0.000 2.381 89 L HA 0.293 4.535 4.340 -0.163 0.000 0.268 89 L C -2.218 174.682 176.870 0.051 0.000 0.997 89 L CA -1.052 53.748 54.840 -0.066 0.000 0.818 89 L CB 2.661 44.695 42.059 -0.042 0.000 1.310 89 L HN 0.253 8.547 8.230 -0.058 -0.098 0.416 90 V N -1.279 118.690 119.914 0.092 0.000 2.795 90 V HA 0.114 4.202 4.120 -0.054 0.000 0.272 90 V C -2.613 173.490 176.094 0.015 0.000 1.130 90 V CA -0.847 61.463 62.300 0.017 0.000 0.931 90 V CB 1.184 33.014 31.823 0.013 0.000 1.062 90 V HN 0.183 8.461 8.190 0.147 0.000 0.476 91 G N 6.420 115.136 108.800 -0.140 0.000 2.702 91 G HA2 0.262 4.200 3.960 -0.037 0.000 0.296 91 G HA3 0.262 4.273 3.960 0.024 -0.036 0.296 91 G C -3.156 171.513 174.900 -0.385 0.000 1.463 91 G CA 0.482 45.506 45.100 -0.126 0.000 0.890 91 G HN -0.469 7.620 8.290 -0.335 0.000 0.534 92 K N 0.242 120.539 120.400 -0.171 0.000 2.610 92 K HA 0.176 4.400 4.320 -0.315 -0.093 0.278 92 K C -2.798 173.941 176.600 0.231 0.000 0.964 92 K CA -0.821 55.385 56.287 -0.135 0.000 0.859 92 K CB 3.029 35.435 32.500 -0.156 0.000 1.434 92 K HN -0.006 8.227 8.250 -0.029 0.000 0.410 93 F N -0.965 118.907 119.950 -0.129 0.000 2.824 93 F HA 0.170 4.666 4.527 -0.052 0.000 0.330 93 F C -1.433 174.347 175.800 -0.034 0.000 1.175 93 F CA -1.959 56.003 58.000 -0.062 0.000 0.974 93 F CB 4.467 43.442 39.000 -0.041 0.000 1.430 93 F HN -0.301 8.054 8.300 0.091 0.000 0.507 94 K N 1.232 121.660 120.400 0.047 0.000 2.098 94 K HA 0.384 4.974 4.320 0.033 -0.251 0.258 94 K C -0.181 176.477 176.600 0.096 0.000 0.973 94 K CA -1.679 54.620 56.287 0.020 0.000 0.898 94 K CB 1.747 34.197 32.500 -0.083 0.000 1.057 94 K HN 0.248 8.414 8.250 -0.140 0.000 0.447 95 R N 1.719 122.269 120.500 0.083 0.000 3.151 95 R HA -0.182 4.267 4.340 0.089 -0.056 0.283 95 R C 0.781 177.128 176.300 0.078 0.000 1.140 95 R CA 1.201 57.350 56.100 0.081 0.000 1.162 95 R CB 0.209 30.547 30.300 0.064 0.000 1.121 95 R HN 0.326 8.559 8.270 0.080 0.086 0.552 96 V N -2.125 117.830 119.914 0.068 0.000 2.949 96 V HA -0.222 3.947 4.120 0.082 0.000 0.245 96 V C 1.032 177.159 176.094 0.055 0.000 1.086 96 V CA 3.464 65.807 62.300 0.072 0.000 1.097 96 V CB 0.459 32.331 31.823 0.082 0.000 0.762 96 V HN 0.197 8.387 8.190 0.055 0.034 0.470 97 D N -0.883 119.545 120.400 0.047 0.000 2.158 97 D HA -0.260 4.405 4.640 0.041 0.000 0.197 97 D C 0.654 176.974 176.300 0.034 0.000 0.995 97 D CA 3.138 57.162 54.000 0.040 0.000 0.846 97 D CB 0.355 41.178 40.800 0.037 0.000 0.941 97 D HN 0.050 8.448 8.370 0.046 0.000 0.456 98 N N -7.361 111.358 118.700 0.032 0.000 2.707 98 N HA -0.012 4.743 4.740 0.026 0.000 0.330 98 N C -1.462 174.059 175.510 0.019 0.000 0.667 98 N CA 0.854 53.918 53.050 0.024 0.000 1.417 98 N CB 1.502 39.999 38.487 0.016 0.000 1.416 98 N HN -0.303 8.090 8.380 0.036 0.008 1.551 99 G N -0.346 108.463 108.800 0.015 0.000 1.980 99 G HA2 -0.053 4.074 3.960 0.013 0.000 0.298 99 G HA3 -0.053 3.896 3.960 -0.018 0.000 0.298 99 G C -1.863 173.044 174.900 0.011 0.000 1.505 99 G CA 0.217 45.319 45.100 0.004 0.000 1.158 99 G HN -0.346 7.956 8.290 0.020 0.000 0.557 100 K N 1.681 122.105 120.400 0.040 0.000 2.521 100 K HA 0.245 4.583 4.320 0.030 0.000 0.248 100 K C -1.268 175.367 176.600 0.058 0.000 0.978 100 K CA -1.938 54.389 56.287 0.066 0.000 0.947 100 K CB 0.855 33.460 32.500 0.176 0.000 1.165 100 K HN 0.041 8.449 8.250 0.047 -0.130 0.445 101 E N 3.663 123.861 120.200 -0.004 0.000 2.014 101 E HA 0.493 5.146 4.350 0.012 -0.295 0.275 101 E C -1.318 175.272 176.600 -0.017 0.000 0.997 101 E CA -0.767 55.617 56.400 -0.027 0.000 0.804 101 E CB 0.204 29.825 29.700 -0.132 0.000 1.090 101 E HN 0.401 8.744 8.360 -0.029 0.000 0.401 102 L N 3.563 124.795 121.223 0.014 0.000 2.847 102 L HA 0.164 4.479 4.340 -0.042 0.000 0.261 102 L C -2.504 174.360 176.870 -0.010 0.000 0.926 102 L CA 0.258 55.093 54.840 -0.009 0.000 1.010 102 L CB 3.363 45.416 42.059 -0.011 0.000 1.538 102 L HN -0.039 8.215 8.230 0.040 0.000 0.465 103 I N 1.327 121.830 120.570 -0.112 0.000 2.758 103 I HA 0.009 4.173 4.170 -0.120 -0.066 0.283 103 I C -2.421 173.478 176.117 -0.364 0.000 1.566 103 I CA 0.467 61.622 61.300 -0.242 0.000 1.084 103 I CB 3.427 41.189 38.000 -0.396 0.000 1.469 103 I HN 0.195 8.334 8.210 -0.118 0.000 0.422 104 A N 7.037 129.687 122.820 -0.284 0.000 2.538 104 A HA 0.413 4.547 4.320 -0.311 0.000 0.293 104 A C -2.730 174.791 177.584 -0.105 0.000 1.065 104 A CA 0.424 52.331 52.037 -0.218 0.000 0.936 104 A CB 1.987 20.909 19.000 -0.131 0.000 1.481 104 A HN -0.090 7.938 8.150 -0.204 0.000 0.394 105 V N 1.157 121.047 119.914 -0.040 0.000 3.234 105 V HA 0.189 4.305 4.120 -0.019 -0.007 0.280 105 V C -2.694 173.422 176.094 0.036 0.000 1.580 105 V CA -1.051 61.247 62.300 -0.003 0.000 1.032 105 V CB 3.231 35.039 31.823 -0.024 0.000 1.203 105 V HN -0.312 7.872 8.190 -0.010 0.000 0.459 106 R N 2.611 123.085 120.500 -0.042 0.000 2.598 106 R HA 0.191 4.450 4.340 -0.135 0.000 0.279 106 R C -1.183 175.013 176.300 -0.172 0.000 0.984 106 R CA -1.673 54.352 56.100 -0.125 0.000 0.999 106 R CB 1.677 31.889 30.300 -0.147 0.000 1.114 106 R HN 0.064 8.306 8.270 -0.046 0.000 0.493 107 E N 2.538 122.562 120.200 -0.294 0.000 2.014 107 E HA 0.076 4.355 4.350 -0.254 -0.082 0.275 107 E C -1.388 174.951 176.600 -0.434 0.000 0.997 107 E CA -0.294 55.889 56.400 -0.362 0.000 0.804 107 E CB -0.513 28.895 29.700 -0.486 0.000 1.090 107 E HN 0.248 8.392 8.360 -0.360 0.000 0.401 108 I N 1.856 122.268 120.570 -0.264 0.000 2.741 108 I HA 0.105 4.173 4.170 -0.252 -0.050 0.288 108 I C -1.852 174.209 176.117 -0.093 0.000 1.482 108 I CA -0.311 60.872 61.300 -0.196 0.000 1.050 108 I CB 2.557 40.477 38.000 -0.133 0.000 1.388 108 I HN -0.601 7.492 8.210 -0.194 0.000 0.428 109 S N 6.211 121.882 115.700 -0.048 0.000 2.392 109 S HA 0.152 4.618 4.470 -0.007 0.000 0.246 109 S C -0.173 174.441 174.600 0.023 0.000 0.999 109 S CA 0.180 58.379 58.200 -0.003 0.000 1.059 109 S CB 1.960 65.170 63.200 0.016 0.000 1.194 109 S HN 0.078 8.359 8.310 -0.048 0.000 0.421 110 G N 7.103 115.916 108.800 0.021 0.000 3.024 110 G HA2 -0.358 3.617 3.960 0.025 0.000 0.339 110 G HA3 -0.358 3.621 3.960 0.031 0.000 0.339 110 G C -1.176 173.751 174.900 0.046 0.000 1.200 110 G CA 1.109 46.227 45.100 0.030 0.000 0.968 110 G HN 0.305 8.602 8.290 0.012 0.000 0.593 111 N N 3.118 121.853 118.700 0.059 0.000 2.607 111 N HA 0.057 4.846 4.740 0.081 0.000 0.271 111 N C -2.322 173.249 175.510 0.102 0.000 1.142 111 N CA -0.634 52.467 53.050 0.086 0.000 0.810 111 N CB 0.871 39.421 38.487 0.105 0.000 1.306 111 N HN -0.066 8.348 8.380 0.056 0.000 0.536 112 E N 0.935 121.182 120.200 0.078 0.000 2.537 112 E HA 0.004 4.551 4.350 0.191 -0.083 0.301 112 E C -3.173 173.408 176.600 -0.032 0.000 0.990 112 E CA 0.110 56.588 56.400 0.129 0.000 0.828 112 E CB 2.259 32.105 29.700 0.243 0.000 1.243 112 E HN -0.171 8.205 8.360 0.027 0.000 0.414 113 L N 3.234 124.380 121.223 -0.129 0.000 2.313 113 L HA 0.310 4.479 4.340 -0.298 -0.008 0.268 113 L C -1.504 175.207 176.870 -0.265 0.000 1.010 113 L CA -1.218 53.449 54.840 -0.289 0.000 0.814 113 L CB 3.048 44.821 42.059 -0.477 0.000 1.304 113 L HN 0.038 8.291 8.230 -0.082 -0.072 0.441 114 I N -2.663 117.756 120.570 -0.253 0.000 2.540 114 I HA 0.183 4.242 4.170 -0.185 0.000 0.280 114 I C -1.840 174.186 176.117 -0.151 0.000 1.083 114 I CA -0.917 60.276 61.300 -0.178 0.000 1.080 114 I CB 1.459 39.387 38.000 -0.120 0.000 1.205 114 I HN -0.021 7.889 8.210 -0.305 0.117 0.459 115 Q N 7.527 127.262 119.800 -0.108 0.000 2.430 115 Q HA 0.177 4.439 4.340 -0.130 0.000 0.245 115 Q C -0.992 175.002 176.000 -0.010 0.000 1.021 115 Q CA -0.942 54.800 55.803 -0.102 0.000 0.867 115 Q CB 0.926 29.613 28.738 -0.085 0.000 1.210 115 Q HN 0.214 8.430 8.270 -0.089 0.000 0.487 116 T N 7.522 122.057 114.554 -0.032 0.000 2.738 116 T HA 0.639 5.386 4.350 0.148 -0.308 0.298 116 T C -0.728 173.997 174.700 0.040 0.000 0.962 116 T CA -0.192 61.940 62.100 0.054 0.000 0.972 116 T CB 0.553 69.432 68.868 0.018 0.000 0.928 116 T HN 0.014 8.222 8.240 -0.053 0.000 0.474 117 Y N 7.130 127.498 120.300 0.113 0.000 2.488 117 Y HA 0.106 4.689 4.550 0.055 0.000 0.325 117 Y C -0.961 175.025 175.900 0.143 0.000 1.204 117 Y CA -0.515 57.660 58.100 0.124 0.000 1.229 117 Y CB 2.232 40.805 38.460 0.188 0.000 1.274 117 Y HN 0.131 8.887 8.280 0.513 -0.169 0.493 118 T N -0.928 113.821 114.554 0.326 0.000 2.816 118 T HA 0.927 5.706 4.350 0.191 -0.314 0.299 118 T C -1.908 172.990 174.700 0.330 0.000 1.230 118 T CA -2.353 59.876 62.100 0.215 0.000 1.007 118 T CB 3.245 72.138 68.868 0.043 0.000 1.289 118 T HN -0.174 8.249 8.240 0.305 0.000 0.508 119 Y N -3.782 116.516 120.300 -0.004 0.000 2.234 119 Y HA 0.369 4.908 4.550 -0.018 0.000 0.317 119 Y C -1.109 174.748 175.900 -0.070 0.000 1.220 119 Y CA -0.488 57.594 58.100 -0.031 0.000 1.311 119 Y CB 0.292 38.734 38.460 -0.030 0.000 1.266 119 Y HN 0.191 8.414 8.280 -0.235 -0.084 0.396 120 E N 3.533 123.699 120.200 -0.058 0.000 4.609 120 E HA -0.433 3.872 4.350 -0.076 0.000 0.178 120 E C -0.223 176.270 176.600 -0.178 0.000 1.274 120 E CA 1.640 57.972 56.400 -0.113 0.000 2.344 120 E CB -0.519 29.119 29.700 -0.104 0.000 1.833 120 E HN 0.628 8.985 8.360 -0.004 0.000 0.404 121 G N -0.473 108.135 108.800 -0.319 0.000 2.167 121 G HA2 0.124 3.948 3.960 -0.225 0.000 0.300 121 G HA3 0.124 3.956 3.960 -0.213 0.000 0.300 121 G C -2.219 172.417 174.900 -0.439 0.000 1.842 121 G CA 0.114 45.038 45.100 -0.293 0.000 1.035 121 G HN -0.110 7.782 8.290 -0.490 0.104 0.489 122 V N 1.177 120.811 119.914 -0.468 0.000 2.719 122 V HA 0.059 4.043 4.120 -0.226 0.000 0.289 122 V C -1.750 174.290 176.094 -0.091 0.000 1.167 122 V CA -0.425 61.666 62.300 -0.349 0.000 0.929 122 V CB 3.554 35.054 31.823 -0.538 0.000 1.050 122 V HN -0.035 7.950 8.190 -0.342 0.000 0.448 123 E N 5.483 125.671 120.200 -0.019 0.000 2.204 123 E HA 1.107 5.837 4.350 0.133 -0.300 0.276 123 E C -1.485 175.171 176.600 0.094 0.000 0.974 123 E CA -2.602 53.838 56.400 0.066 0.000 0.815 123 E CB 2.888 32.607 29.700 0.032 0.000 1.119 123 E HN 0.116 8.448 8.360 -0.047 0.000 0.393 124 A N 2.477 125.391 122.820 0.155 0.000 2.599 124 A HA 0.452 4.830 4.320 0.097 0.000 0.294 124 A C -2.560 175.131 177.584 0.180 0.000 1.055 124 A CA 0.207 52.332 52.037 0.147 0.000 0.683 124 A CB 2.847 21.950 19.000 0.172 0.000 1.278 124 A HN 0.172 8.496 8.150 0.204 -0.052 0.412 125 K N -1.723 118.748 120.400 0.118 0.000 2.575 125 K HA 0.492 5.047 4.320 0.184 -0.124 0.279 125 K C -1.950 174.662 176.600 0.020 0.000 0.969 125 K CA -1.367 54.978 56.287 0.096 0.000 0.868 125 K CB 3.803 36.325 32.500 0.038 0.000 1.457 125 K HN 0.058 8.357 8.250 0.082 0.000 0.426 126 R N -0.164 120.318 120.500 -0.030 0.000 2.792 126 R HA 0.171 4.388 4.340 -0.204 0.000 0.285 126 R C -3.117 173.053 176.300 -0.217 0.000 1.207 126 R CA -0.048 55.978 56.100 -0.123 0.000 1.091 126 R CB 1.350 31.646 30.300 -0.006 0.000 1.263 126 R HN 0.290 8.558 8.270 -0.003 0.000 0.403 127 I N -0.296 119.959 120.570 -0.525 0.000 2.752 127 I HA 0.159 4.181 4.170 -0.247 0.000 0.290 127 I C -2.059 173.527 176.117 -0.886 0.000 1.507 127 I CA -0.929 60.096 61.300 -0.459 0.000 1.038 127 I CB 4.072 41.910 38.000 -0.270 0.000 1.390 127 I HN 0.073 7.774 8.210 -0.849 0.000 0.435 128 F N 4.522 124.490 119.950 0.030 0.000 2.716 128 F HA 0.265 4.797 4.527 0.009 0.000 0.354 128 F C -1.080 174.746 175.800 0.043 0.000 1.168 128 F CA -1.194 56.822 58.000 0.026 0.000 1.045 128 F CB 2.023 41.040 39.000 0.028 0.000 1.311 128 F HN 0.168 8.441 8.300 -0.045 0.000 0.477 129 K N 2.771 123.293 120.400 0.203 0.000 2.211 129 K HA 0.212 4.639 4.320 0.178 0.000 0.237 129 K C -0.743 175.982 176.600 0.207 0.000 1.002 129 K CA -1.769 54.625 56.287 0.177 0.000 0.885 129 K CB 3.159 35.734 32.500 0.125 0.000 1.136 129 K HN 0.188 8.620 8.250 0.186 -0.071 0.448 130 K N -1.546 119.006 120.400 0.253 0.000 7.415 130 K HA -0.380 4.169 4.320 0.213 -0.101 0.652 130 K C -1.130 175.552 176.600 0.136 0.000 2.588 130 K CA 0.881 57.306 56.287 0.231 0.000 1.948 130 K CB -0.199 32.492 32.500 0.319 0.000 2.086 130 K HN 0.250 8.681 8.250 0.296 -0.003 0.274 131 E N 0.000 120.255 120.200 0.092 0.000 2.725 131 E HA 0.000 4.388 4.350 0.063 0.000 0.291 131 E CA 0.000 56.436 56.400 0.060 0.000 0.976 131 E CB 0.000 29.723 29.700 0.039 0.000 0.812 131 E HN 0.000 8.408 8.360 0.081 0.000 0.440