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 2kl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPQSDAHVL KSRLEWGEPA FTILDVRDRS TYNDGHIMGA MAMPIEDLVD DATA SEQUENCE RASSSLEKSR DIYVYGAGDE QTSQAVNLLR SAGFEHVSEL KGGLAAWKAI DATA SEQUENCE GGPTEGIIES RTPAGADDYN VVSRLEHHHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.240 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 E N 3.982 124.148 120.200 -0.056 0.000 2.283 2 E HA 0.386 4.704 4.350 -0.054 0.000 0.271 2 E C -0.616 175.943 176.600 -0.068 0.000 1.031 2 E CA -2.906 53.465 56.400 -0.049 0.000 0.868 2 E CB 0.541 30.233 29.700 -0.015 0.000 1.094 2 E HN 0.327 8.679 8.360 -0.014 0.000 0.401 3 P HA -0.197 4.346 4.420 -0.064 -0.162 0.218 3 P C -1.014 176.260 177.300 -0.043 0.000 1.146 3 P CA 1.492 64.563 63.100 -0.049 0.000 0.820 3 P CB 0.423 32.109 31.700 -0.023 0.000 0.778 4 Q N -5.216 114.571 119.800 -0.023 0.000 2.309 4 Q HA 0.286 4.756 4.340 -0.003 -0.132 0.270 4 Q C -1.348 174.666 176.000 0.022 0.000 1.023 4 Q CA -1.284 54.518 55.803 -0.001 0.000 0.758 4 Q CB 3.007 31.748 28.738 0.004 0.000 1.247 4 Q HN -0.385 7.831 8.270 -0.018 0.043 0.455 5 S N 3.510 119.242 115.700 0.053 0.000 2.473 5 S HA 0.207 4.725 4.470 0.079 0.000 0.307 5 S C -1.525 173.112 174.600 0.062 0.000 1.094 5 S CA -1.755 56.505 58.200 0.101 0.000 1.070 5 S CB 2.279 65.637 63.200 0.262 0.000 1.019 5 S HN 0.417 8.757 8.310 0.050 0.000 0.480 6 D N 7.228 127.633 120.400 0.009 0.000 2.357 6 D HA -0.083 4.512 4.640 -0.075 0.000 0.242 6 D C 0.539 176.776 176.300 -0.106 0.000 1.153 6 D CA 0.589 54.531 54.000 -0.096 0.000 0.918 6 D CB 2.043 42.717 40.800 -0.210 0.000 1.181 6 D HN 0.434 8.818 8.370 0.022 0.000 0.435 7 A N 2.668 125.392 122.820 -0.160 0.000 1.865 7 A HA -0.384 4.047 4.320 0.185 0.000 0.217 7 A C 1.673 179.199 177.584 -0.098 0.000 1.191 7 A CA 3.434 55.461 52.037 -0.018 0.000 0.623 7 A CB -0.139 18.853 19.000 -0.014 0.000 0.826 7 A HN 0.628 8.650 8.150 -0.212 0.000 0.444 8 H N -5.010 114.014 119.070 -0.077 0.000 2.462 8 H HA -0.200 4.192 4.556 -0.274 0.000 0.292 8 H C 1.874 177.141 175.328 -0.102 0.000 1.049 8 H CA 2.037 57.992 56.048 -0.156 0.000 1.334 8 H CB -0.192 29.482 29.762 -0.147 0.000 1.404 8 H HN -0.199 7.873 8.280 -0.842 -0.296 0.544 9 V N 1.942 121.929 119.914 0.122 0.000 2.255 9 V HA -0.489 3.690 4.120 0.098 0.000 0.247 9 V C 1.734 177.836 176.094 0.013 0.000 1.051 9 V CA 4.162 66.513 62.300 0.084 0.000 1.018 9 V CB -0.460 31.410 31.823 0.077 0.000 0.641 9 V HN -0.618 7.578 8.190 0.011 0.000 0.445 10 L N -0.495 120.711 121.223 -0.028 0.000 2.056 10 L HA -0.370 3.745 4.340 -0.375 0.000 0.207 10 L C 1.265 178.159 176.870 0.041 0.000 1.078 10 L CA 3.244 57.985 54.840 -0.165 0.000 0.749 10 L CB -0.449 41.472 42.059 -0.230 0.000 0.901 10 L HN -0.508 7.726 8.230 0.007 0.000 0.433 11 K N -0.830 119.583 120.400 0.022 0.000 2.063 11 K HA -0.447 3.831 4.320 -0.070 0.000 0.208 11 K C 2.335 178.964 176.600 0.047 0.000 1.048 11 K CA 3.640 59.807 56.287 -0.200 0.000 0.928 11 K CB -0.291 31.804 32.500 -0.675 0.000 0.713 11 K HN 0.132 8.375 8.250 -0.012 0.000 0.442 12 S N -1.032 114.707 115.700 0.065 0.000 2.387 12 S HA -0.181 4.514 4.470 0.375 0.000 0.226 12 S C 1.798 176.543 174.600 0.241 0.000 1.026 12 S CA 3.985 62.285 58.200 0.168 0.000 0.972 12 S CB -0.085 63.091 63.200 -0.040 0.000 0.814 12 S HN 0.146 8.355 8.310 0.013 0.108 0.477 13 R N 2.006 122.600 120.500 0.156 0.000 2.152 13 R HA -0.258 4.200 4.340 0.197 0.000 0.232 13 R C 1.545 178.032 176.300 0.312 0.000 1.117 13 R CA 2.934 59.150 56.100 0.194 0.000 0.981 13 R CB -0.199 30.161 30.300 0.101 0.000 0.870 13 R HN -0.334 7.989 8.270 0.089 0.000 0.451 14 L N -2.808 118.616 121.223 0.334 0.000 2.049 14 L HA -0.131 4.522 4.340 0.522 0.000 0.203 14 L C 1.001 178.002 176.870 0.220 0.000 1.074 14 L CA 2.686 57.770 54.840 0.406 0.000 0.749 14 L CB 0.066 42.417 42.059 0.487 0.000 0.907 14 L HN -0.184 8.060 8.230 0.253 0.138 0.439 15 E N -2.580 117.737 120.200 0.194 0.000 2.042 15 E HA -0.151 4.195 4.350 -0.007 0.000 0.189 15 E C 1.663 178.236 176.600 -0.045 0.000 0.974 15 E CA 2.056 58.476 56.400 0.033 0.000 0.806 15 E CB 0.272 29.961 29.700 -0.019 0.000 0.769 15 E HN -0.241 8.268 8.360 0.248 0.000 0.451 16 W N -1.825 119.492 121.300 0.028 0.000 2.539 16 W HA -0.001 4.666 4.660 0.012 0.000 0.281 16 W C 0.914 177.451 176.519 0.031 0.000 1.220 16 W CA 0.881 58.237 57.345 0.019 0.000 1.332 16 W CB 0.841 30.304 29.460 0.006 0.000 1.095 16 W HN -0.094 8.289 8.180 0.506 0.100 0.571 17 G N -1.168 107.798 108.800 0.276 0.000 2.543 17 G HA2 0.090 4.154 3.960 0.172 0.000 0.267 17 G HA3 0.090 4.164 3.960 0.190 0.000 0.267 17 G C -1.734 173.251 174.900 0.142 0.000 1.406 17 G CA -0.429 44.785 45.100 0.190 0.000 1.048 17 G HN -0.658 7.739 8.290 0.307 0.077 0.548 18 E N 0.275 120.553 120.200 0.130 0.000 2.249 18 E HA 0.319 4.699 4.350 0.050 0.000 0.280 18 E C -1.354 175.302 176.600 0.093 0.000 1.016 18 E CA -2.288 54.164 56.400 0.086 0.000 0.830 18 E CB 0.420 30.165 29.700 0.076 0.000 1.081 18 E HN 0.014 8.458 8.360 0.140 0.000 0.395 19 P HA -0.092 3.908 4.420 -0.699 0.000 0.199 19 P C -0.821 176.312 177.300 -0.277 0.000 1.146 19 P CA 0.494 63.323 63.100 -0.452 0.000 0.905 19 P CB 0.501 31.892 31.700 -0.515 0.000 0.737 20 A N -6.331 116.374 122.820 -0.192 0.000 2.765 20 A HA -0.236 4.072 4.320 -0.021 0.000 0.286 20 A C -2.282 175.377 177.584 0.126 0.000 1.457 20 A CA 0.912 52.946 52.037 -0.006 0.000 0.899 20 A CB -1.258 17.794 19.000 0.087 0.000 0.983 20 A HN 0.105 8.129 8.150 -0.210 0.000 0.584 21 F N -8.044 111.987 119.950 0.135 0.000 2.603 21 F HA 0.883 5.675 4.527 0.224 -0.130 0.317 21 F C -1.397 174.493 175.800 0.150 0.000 1.066 21 F CA -3.264 54.857 58.000 0.202 0.000 0.941 21 F CB 2.453 41.636 39.000 0.305 0.000 1.291 21 F HN -0.857 7.054 8.300 -0.567 0.049 0.472 22 T N 3.445 118.301 114.554 0.504 0.000 2.815 22 T HA 0.305 4.823 4.350 0.280 0.000 0.289 22 T C -1.354 173.552 174.700 0.342 0.000 1.000 22 T CA -0.664 61.635 62.100 0.330 0.000 0.958 22 T CB 2.208 71.183 68.868 0.177 0.000 0.944 22 T HN 0.678 9.228 8.240 0.517 0.000 0.442 23 I N 8.137 128.892 120.570 0.307 0.000 2.325 23 I HA 0.450 5.010 4.170 0.233 -0.250 0.291 23 I C -1.219 175.019 176.117 0.201 0.000 1.019 23 I CA -0.630 60.802 61.300 0.220 0.000 1.302 23 I CB 0.689 38.743 38.000 0.090 0.000 1.401 23 I HN 0.698 9.092 8.210 0.306 0.000 0.485 24 L N 6.871 128.204 121.223 0.184 0.000 2.307 24 L HA 0.450 4.964 4.340 0.068 -0.134 0.284 24 L C -1.532 175.368 176.870 0.050 0.000 1.023 24 L CA -1.467 53.425 54.840 0.085 0.000 0.810 24 L CB 1.622 43.667 42.059 -0.023 0.000 1.231 24 L HN 0.608 8.953 8.230 0.191 0.000 0.423 25 D N 2.571 122.951 120.400 -0.034 0.000 2.393 25 D HA 0.179 4.311 4.640 -0.846 0.000 0.232 25 D C 0.620 176.756 176.300 -0.273 0.000 1.192 25 D CA -0.273 53.551 54.000 -0.293 0.000 0.882 25 D CB 0.594 41.412 40.800 0.029 0.000 1.038 25 D HN 0.099 8.470 8.370 0.001 0.000 0.499 26 V N 0.464 120.178 119.914 -0.332 0.000 3.542 26 V HA 0.458 4.700 4.120 -0.166 -0.221 0.296 26 V C 1.013 177.001 176.094 -0.176 0.000 1.364 26 V CA -0.795 61.383 62.300 -0.204 0.000 1.118 26 V CB -0.042 31.687 31.823 -0.158 0.000 0.972 26 V HN -0.311 7.581 8.190 -0.498 0.000 0.430 27 R N 1.272 121.642 120.500 -0.216 0.000 2.082 27 R HA -0.230 4.232 4.340 -0.115 -0.191 0.228 27 R C 0.304 176.559 176.300 -0.075 0.000 1.140 27 R CA 2.965 58.984 56.100 -0.134 0.000 0.920 27 R CB 0.404 30.627 30.300 -0.129 0.000 0.828 27 R HN -0.522 7.689 8.270 -0.319 -0.133 0.430 28 D N -6.608 113.760 120.400 -0.052 0.000 2.720 28 D HA 0.110 4.724 4.640 -0.043 0.000 0.239 28 D C -1.220 175.083 176.300 0.004 0.000 1.218 28 D CA -0.379 53.606 54.000 -0.026 0.000 0.748 28 D CB 2.433 43.228 40.800 -0.008 0.000 1.387 28 D HN -0.681 7.658 8.370 -0.050 0.000 0.438 29 R N 2.257 122.750 120.500 -0.013 0.000 2.083 29 R HA -0.310 4.004 4.340 -0.044 0.000 0.237 29 R C 1.602 177.948 176.300 0.076 0.000 1.137 29 R CA 2.921 59.019 56.100 -0.003 0.000 0.951 29 R CB -0.159 30.122 30.300 -0.031 0.000 0.851 29 R HN 0.463 8.716 8.270 -0.028 0.000 0.434 30 S N -2.581 113.150 115.700 0.052 0.000 2.355 30 S HA -0.175 4.336 4.470 0.068 0.000 0.222 30 S C 1.913 176.559 174.600 0.077 0.000 1.031 30 S CA 4.174 62.410 58.200 0.060 0.000 0.993 30 S CB -0.584 62.637 63.200 0.034 0.000 0.859 30 S HN 0.308 8.952 8.310 0.027 -0.318 0.453 31 T N 5.720 120.313 114.554 0.066 0.000 2.833 31 T HA -0.330 4.052 4.350 0.054 0.000 0.269 31 T C 1.436 176.200 174.700 0.106 0.000 1.054 31 T CA 4.674 66.813 62.100 0.065 0.000 1.135 31 T CB -0.338 68.552 68.868 0.037 0.000 0.869 31 T HN -0.650 7.777 8.240 0.048 -0.159 0.466 32 Y N 3.025 123.323 120.300 -0.004 0.000 2.097 32 Y HA -0.417 4.321 4.550 0.041 -0.163 0.282 32 Y C 0.931 176.876 175.900 0.076 0.000 1.152 32 Y CA 3.521 61.617 58.100 -0.007 0.000 1.136 32 Y CB -0.057 38.337 38.460 -0.110 0.000 0.975 32 Y HN 0.290 8.568 8.280 0.192 0.117 0.498 33 N N -2.207 116.546 118.700 0.087 0.000 2.120 33 N HA -0.444 4.264 4.740 -0.054 0.000 0.188 33 N C 2.008 177.543 175.510 0.041 0.000 1.024 33 N CA 3.771 56.842 53.050 0.035 0.000 0.852 33 N CB -0.464 38.077 38.487 0.091 0.000 1.003 33 N HN -0.701 7.812 8.380 0.221 0.000 0.424 34 D N -0.081 120.350 120.400 0.051 0.000 2.116 34 D HA -0.249 4.410 4.640 0.031 0.000 0.193 34 D C -0.379 175.939 176.300 0.028 0.000 0.998 34 D CA 3.209 57.232 54.000 0.039 0.000 0.836 34 D CB 1.176 42.001 40.800 0.042 0.000 0.951 34 D HN 0.184 8.421 8.370 0.065 0.172 0.449 35 G N -5.174 103.652 108.800 0.044 0.000 2.139 35 G HA2 0.190 4.246 3.960 -0.072 0.000 0.315 35 G HA3 0.190 4.150 3.960 -0.001 0.000 0.315 35 G C -3.004 171.923 174.900 0.045 0.000 1.599 35 G CA 0.272 45.372 45.100 0.000 0.000 0.960 35 G HN -0.197 8.134 8.290 0.067 0.000 0.615 36 H N 1.969 120.987 119.070 -0.086 0.000 2.864 36 H HA 0.568 5.211 4.556 0.145 0.000 0.354 36 H C -1.465 173.824 175.328 -0.065 0.000 1.208 36 H CA -3.157 52.882 56.048 -0.014 0.000 1.191 36 H CB 3.239 32.902 29.762 -0.165 0.000 1.889 36 H HN 0.911 8.769 8.280 -0.515 0.114 0.574 37 I N -0.451 120.065 120.570 -0.090 0.000 2.692 37 I HA -0.235 3.678 4.170 -0.430 0.000 0.284 37 I C 0.296 176.321 176.117 -0.154 0.000 1.159 37 I CA 0.867 61.909 61.300 -0.431 0.000 1.423 37 I CB 0.691 38.035 38.000 -1.093 0.000 1.380 37 I HN 0.317 8.620 8.210 0.155 0.000 0.580 38 M N 8.521 128.068 119.600 -0.088 0.000 2.427 38 M HA -0.485 4.165 4.480 -0.033 -0.189 0.345 38 M C 0.662 177.001 176.300 0.064 0.000 1.653 38 M CA 1.880 57.185 55.300 0.008 0.000 1.138 38 M CB -0.416 32.224 32.600 0.067 0.000 1.995 38 M HN -0.090 8.183 8.290 -0.027 0.000 0.459 39 G N 5.575 114.447 108.800 0.119 0.000 2.232 39 G HA2 -0.348 3.682 3.960 0.116 0.000 0.226 39 G HA3 -0.348 3.671 3.960 0.099 0.000 0.226 39 G C -1.018 173.978 174.900 0.161 0.000 0.996 39 G CA -0.560 44.614 45.100 0.123 0.000 0.626 39 G HN 0.338 8.931 8.290 0.156 -0.209 0.509 40 A N 1.774 124.716 122.820 0.203 0.000 2.483 40 A HA -0.007 4.559 4.320 0.197 -0.129 0.238 40 A C -0.292 177.476 177.584 0.308 0.000 1.070 40 A CA 0.670 52.861 52.037 0.256 0.000 0.770 40 A CB 0.940 20.145 19.000 0.342 0.000 1.008 40 A HN -0.341 7.742 8.150 0.190 0.182 0.497 41 M N -0.917 118.802 119.600 0.198 0.000 2.578 41 M HA 0.461 4.988 4.480 0.079 0.000 0.321 41 M C -0.846 175.333 176.300 -0.201 0.000 1.182 41 M CA -1.151 54.172 55.300 0.038 0.000 0.965 41 M CB 3.044 35.645 32.600 0.002 0.000 1.694 41 M HN 0.016 8.412 8.290 0.176 0.000 0.461 42 A N 1.738 124.181 122.820 -0.629 0.000 2.410 42 A HA 0.052 3.805 4.320 -0.944 0.000 0.292 42 A C -1.483 175.865 177.584 -0.392 0.000 1.232 42 A CA 0.084 51.600 52.037 -0.868 0.000 0.893 42 A CB -0.103 18.171 19.000 -1.211 0.000 1.131 42 A HN 0.608 8.423 8.150 -0.557 0.000 0.530 43 M N 3.406 122.840 119.600 -0.276 0.000 1.988 43 M HA 0.403 4.778 4.480 -0.175 0.000 0.243 43 M C -2.982 173.223 176.300 -0.158 0.000 0.897 43 M CA -2.065 53.125 55.300 -0.184 0.000 0.935 43 M CB 2.624 35.136 32.600 -0.147 0.000 1.956 43 M HN -0.386 7.741 8.290 -0.270 0.000 0.389 44 P HA 0.102 4.451 4.420 -0.119 0.000 0.268 44 P C 0.102 177.346 177.300 -0.093 0.000 1.204 44 P CA -0.464 62.568 63.100 -0.113 0.000 0.768 44 P CB 0.307 31.952 31.700 -0.092 0.000 0.842 45 I N 3.146 123.663 120.570 -0.089 0.000 2.290 45 I HA -0.550 3.568 4.170 -0.087 0.000 0.253 45 I C 1.055 177.137 176.117 -0.058 0.000 1.112 45 I CA 3.135 64.389 61.300 -0.076 0.000 1.377 45 I CB 0.396 38.355 38.000 -0.067 0.000 1.060 45 I HN -0.341 7.737 8.210 -0.092 0.076 0.428 46 E N -3.854 116.316 120.200 -0.050 0.000 2.112 46 E HA -0.292 4.039 4.350 -0.032 0.000 0.190 46 E C 0.914 177.492 176.600 -0.037 0.000 0.979 46 E CA 2.276 58.654 56.400 -0.037 0.000 0.814 46 E CB -0.724 28.957 29.700 -0.032 0.000 0.762 46 E HN -0.025 8.277 8.360 -0.053 0.026 0.460 47 D N -0.837 119.534 120.400 -0.048 0.000 2.350 47 D HA 0.125 4.745 4.640 -0.034 0.000 0.213 47 D C 1.366 177.634 176.300 -0.053 0.000 1.031 47 D CA 0.086 54.058 54.000 -0.047 0.000 0.861 47 D CB 0.977 41.744 40.800 -0.056 0.000 0.926 47 D HN -0.240 8.003 8.370 -0.057 0.093 0.520 48 L N 1.671 122.854 121.223 -0.068 0.000 1.991 48 L HA -0.401 3.876 4.340 -0.105 0.000 0.221 48 L C 0.711 177.538 176.870 -0.072 0.000 1.079 48 L CA 3.888 58.675 54.840 -0.088 0.000 0.778 48 L CB -0.375 41.625 42.059 -0.099 0.000 0.893 48 L HN -0.000 8.015 8.230 -0.067 0.174 0.437 49 V N -2.071 117.822 119.914 -0.035 0.000 2.255 49 V HA -0.599 3.538 4.120 0.028 0.000 0.247 49 V C 1.752 177.882 176.094 0.060 0.000 1.051 49 V CA 5.281 67.596 62.300 0.026 0.000 1.018 49 V CB -0.526 31.324 31.823 0.045 0.000 0.641 49 V HN 0.277 8.447 8.190 -0.034 0.000 0.445 50 D N -1.273 119.144 120.400 0.027 0.000 2.104 50 D HA -0.306 4.360 4.640 0.043 0.000 0.194 50 D C 2.528 178.842 176.300 0.024 0.000 0.994 50 D CA 3.976 57.992 54.000 0.027 0.000 0.830 50 D CB -0.440 40.363 40.800 0.005 0.000 0.959 50 D HN -0.029 8.346 8.370 0.009 0.000 0.452 51 R N -1.044 119.452 120.500 -0.006 0.000 2.094 51 R HA -0.412 3.917 4.340 -0.018 0.000 0.239 51 R C 2.369 178.672 176.300 0.005 0.000 1.137 51 R CA 2.863 58.950 56.100 -0.021 0.000 0.943 51 R CB -0.463 29.800 30.300 -0.061 0.000 0.850 51 R HN 0.115 8.373 8.270 -0.021 0.000 0.433 52 A N -1.079 121.739 122.820 -0.004 0.000 1.877 52 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 52 A C 2.270 180.035 177.584 0.302 0.000 1.186 52 A CA 2.818 54.873 52.037 0.029 0.000 0.620 52 A CB -0.655 18.161 19.000 -0.307 0.000 0.822 52 A HN 0.410 8.537 8.150 -0.038 0.000 0.443 53 S N -1.915 113.984 115.700 0.332 0.000 2.400 53 S HA -0.332 4.305 4.470 0.279 0.000 0.232 53 S C 1.652 176.320 174.600 0.112 0.000 1.025 53 S CA 2.722 61.067 58.200 0.240 0.000 0.993 53 S CB -0.038 63.247 63.200 0.142 0.000 0.808 53 S HN 0.236 8.696 8.310 0.249 0.000 0.478 54 S N -1.443 114.308 115.700 0.083 0.000 2.489 54 S HA -0.001 4.487 4.470 0.031 0.000 0.228 54 S C 0.195 174.821 174.600 0.043 0.000 0.995 54 S CA 2.057 60.283 58.200 0.043 0.000 0.934 54 S CB 0.527 63.741 63.200 0.023 0.000 0.771 54 S HN -0.291 7.958 8.310 0.087 0.113 0.522 55 S N -0.232 115.509 115.700 0.068 0.000 3.608 55 S HA 0.092 4.585 4.470 0.038 0.000 0.234 55 S C -0.590 174.063 174.600 0.087 0.000 1.077 55 S CA 0.782 59.016 58.200 0.056 0.000 0.827 55 S CB 1.917 65.137 63.200 0.034 0.000 0.964 55 S HN -0.363 7.819 8.310 0.103 0.190 0.547 56 L N 2.364 123.674 121.223 0.146 0.000 2.417 56 L HA 0.002 4.423 4.340 0.136 0.000 0.268 56 L C -0.937 176.103 176.870 0.283 0.000 1.158 56 L CA -0.494 54.472 54.840 0.209 0.000 0.819 56 L CB 0.763 42.945 42.059 0.205 0.000 1.112 56 L HN -0.229 7.998 8.230 0.150 0.092 0.458 57 E N 0.819 121.127 120.200 0.180 0.000 2.280 57 E HA 0.000 4.325 4.350 -0.041 0.000 0.261 57 E C 0.581 177.210 176.600 0.047 0.000 1.088 57 E CA -1.104 55.323 56.400 0.045 0.000 0.915 57 E CB 1.064 30.759 29.700 -0.007 0.000 1.141 57 E HN 0.058 8.506 8.360 0.147 0.000 0.433 58 K N -0.616 119.662 120.400 -0.203 0.000 2.288 58 K HA -0.159 3.995 4.320 -0.277 0.000 0.201 58 K C 1.361 177.876 176.600 -0.141 0.000 1.048 58 K CA 2.194 58.335 56.287 -0.243 0.000 0.956 58 K CB -0.499 31.797 32.500 -0.341 0.000 0.746 58 K HN 0.583 8.699 8.250 -0.223 0.000 0.461 59 S N -4.484 111.084 115.700 -0.220 0.000 2.556 59 S HA -0.043 3.833 4.470 -0.990 0.000 0.216 59 S C -0.815 173.569 174.600 -0.360 0.000 0.970 59 S CA -0.637 57.248 58.200 -0.525 0.000 0.912 59 S CB -0.375 62.629 63.200 -0.327 0.000 0.790 59 S HN -0.118 8.066 8.310 -0.150 0.035 0.504 60 R N 2.331 122.801 120.500 -0.050 0.000 2.449 60 R HA -0.142 4.262 4.340 0.107 0.000 0.296 60 R C -0.653 175.762 176.300 0.191 0.000 1.047 60 R CA -0.164 55.996 56.100 0.100 0.000 1.018 60 R CB 0.129 30.513 30.300 0.140 0.000 0.962 60 R HN -1.007 7.094 8.270 0.007 0.174 0.428 61 D N 7.158 127.731 120.400 0.288 0.000 2.357 61 D HA -0.097 4.723 4.640 0.300 0.000 0.265 61 D C -0.657 175.797 176.300 0.257 0.000 1.334 61 D CA 1.677 55.859 54.000 0.303 0.000 0.984 61 D CB -0.870 40.149 40.800 0.365 0.000 1.077 61 D HN 0.346 8.884 8.370 0.280 0.000 0.514 62 I N 3.149 123.780 120.570 0.102 0.000 2.321 62 I HA 0.309 4.786 4.170 0.189 -0.194 0.291 62 I C -1.204 174.856 176.117 -0.094 0.000 0.998 62 I CA -0.778 60.561 61.300 0.066 0.000 1.227 62 I CB 1.675 39.663 38.000 -0.020 0.000 1.368 62 I HN 0.716 8.864 8.210 0.081 0.111 0.466 63 Y N 7.118 127.430 120.300 0.020 0.000 2.342 63 Y HA 0.311 4.993 4.550 -0.031 -0.150 0.338 63 Y C -0.738 175.169 175.900 0.013 0.000 0.965 63 Y CA -1.291 56.787 58.100 -0.037 0.000 1.159 63 Y CB 1.149 39.502 38.460 -0.178 0.000 1.157 63 Y HN 0.571 8.958 8.280 0.357 0.108 0.486 64 V N 4.156 124.139 119.914 0.115 0.000 2.472 64 V HA 0.335 4.684 4.120 0.136 -0.148 0.290 64 V C -1.373 174.835 176.094 0.190 0.000 1.037 64 V CA -1.572 60.794 62.300 0.110 0.000 0.908 64 V CB 1.958 33.781 31.823 0.001 0.000 0.985 64 V HN 0.725 8.944 8.190 0.048 0.000 0.454 65 Y N 2.986 123.271 120.300 -0.025 0.000 2.421 65 Y HA 0.350 4.894 4.550 -0.010 0.000 0.339 65 Y C -2.791 173.100 175.900 -0.015 0.000 0.996 65 Y CA -2.488 55.598 58.100 -0.023 0.000 1.046 65 Y CB 1.906 40.333 38.460 -0.054 0.000 1.226 65 Y HN 0.163 8.547 8.280 0.172 0.000 0.445 66 G N 1.475 110.237 108.800 -0.063 0.000 2.887 66 G HA2 0.460 4.271 3.960 -0.249 0.000 0.277 66 G HA3 0.460 4.372 3.960 -0.080 0.000 0.277 66 G C -1.719 173.163 174.900 -0.030 0.000 1.346 66 G CA -2.221 42.805 45.100 -0.122 0.000 1.058 66 G HN 0.607 8.925 8.290 0.046 0.000 0.535 67 A N -0.667 122.137 122.820 -0.027 0.000 1.877 67 A HA -0.044 4.296 4.320 0.034 0.000 0.216 67 A C 0.446 178.050 177.584 0.033 0.000 1.186 67 A CA 2.468 54.514 52.037 0.014 0.000 0.620 67 A CB 0.399 19.401 19.000 0.004 0.000 0.822 67 A HN 0.249 8.733 8.150 -0.051 -0.365 0.443 68 G N -4.181 104.631 108.800 0.020 0.000 2.730 68 G HA2 0.299 4.282 3.960 0.037 0.000 0.289 68 G HA3 0.299 4.271 3.960 0.019 0.000 0.289 68 G C -0.853 174.062 174.900 0.024 0.000 1.341 68 G CA -1.153 43.962 45.100 0.026 0.000 0.932 68 G HN -0.530 7.763 8.290 0.006 0.000 0.481 69 D N -0.101 120.314 120.400 0.025 0.000 2.178 69 D HA -0.396 4.262 4.640 0.029 0.000 0.201 69 D C 1.609 177.916 176.300 0.011 0.000 0.980 69 D CA 4.424 58.437 54.000 0.022 0.000 0.842 69 D CB -0.002 40.809 40.800 0.019 0.000 0.948 69 D HN 0.256 8.641 8.370 0.025 0.000 0.472 70 E N -0.354 119.850 120.200 0.007 0.000 2.038 70 E HA -0.339 4.012 4.350 0.002 0.000 0.195 70 E C 2.128 178.725 176.600 -0.005 0.000 1.000 70 E CA 3.257 59.658 56.400 0.001 0.000 0.803 70 E CB -0.229 29.472 29.700 0.001 0.000 0.750 70 E HN 0.138 8.489 8.360 0.009 0.014 0.448 71 Q N -1.841 117.954 119.800 -0.009 0.000 2.084 71 Q HA -0.254 4.072 4.340 -0.023 0.000 0.202 71 Q C 2.609 178.593 176.000 -0.027 0.000 0.978 71 Q CA 3.167 58.957 55.803 -0.022 0.000 0.844 71 Q CB -0.238 28.482 28.738 -0.030 0.000 0.898 71 Q HN 0.232 8.499 8.270 -0.005 0.000 0.426 72 T N 2.221 116.767 114.554 -0.014 0.000 2.652 72 T HA -0.416 3.922 4.350 -0.021 0.000 0.267 72 T C 1.733 176.429 174.700 -0.008 0.000 1.039 72 T CA 5.165 67.262 62.100 -0.005 0.000 1.153 72 T CB -0.679 68.206 68.868 0.028 0.000 0.863 72 T HN -0.126 8.112 8.240 -0.004 0.000 0.428 73 S N 1.696 117.395 115.700 -0.003 0.000 2.368 73 S HA -0.349 4.118 4.470 -0.005 0.000 0.225 73 S C 1.895 176.488 174.600 -0.010 0.000 1.030 73 S CA 3.431 61.628 58.200 -0.005 0.000 0.999 73 S CB -0.099 63.101 63.200 -0.000 0.000 0.844 73 S HN 0.292 8.491 8.310 0.002 0.112 0.459 74 Q N 1.661 121.454 119.800 -0.012 0.000 2.084 74 Q HA -0.313 4.022 4.340 -0.009 0.000 0.202 74 Q C 1.918 177.905 176.000 -0.022 0.000 0.978 74 Q CA 3.104 58.898 55.803 -0.014 0.000 0.844 74 Q CB 0.054 28.784 28.738 -0.014 0.000 0.898 74 Q HN -0.106 8.157 8.270 -0.012 0.000 0.426 75 A N 0.256 123.057 122.820 -0.033 0.000 1.883 75 A HA -0.318 3.972 4.320 -0.049 0.000 0.217 75 A C 2.018 179.571 177.584 -0.051 0.000 1.186 75 A CA 3.059 55.067 52.037 -0.049 0.000 0.624 75 A CB -0.614 18.347 19.000 -0.066 0.000 0.822 75 A HN -0.267 7.863 8.150 -0.032 0.000 0.444 76 V N -0.718 119.171 119.914 -0.041 0.000 2.282 76 V HA -0.584 3.501 4.120 -0.058 0.000 0.249 76 V C 1.688 177.772 176.094 -0.016 0.000 1.057 76 V CA 5.155 67.432 62.300 -0.038 0.000 1.032 76 V CB -0.438 31.369 31.823 -0.028 0.000 0.645 76 V HN -0.179 7.990 8.190 -0.035 0.000 0.447 77 N N -0.398 118.297 118.700 -0.008 0.000 2.036 77 N HA -0.309 4.438 4.740 0.012 0.000 0.195 77 N C 2.295 177.815 175.510 0.016 0.000 1.037 77 N CA 3.149 56.203 53.050 0.006 0.000 0.855 77 N CB -0.151 38.338 38.487 0.002 0.000 1.033 77 N HN -0.326 7.976 8.380 -0.012 0.070 0.423 78 L N -1.335 119.890 121.223 0.004 0.000 2.079 78 L HA -0.393 3.960 4.340 0.022 0.000 0.210 78 L C 2.386 179.281 176.870 0.043 0.000 1.081 78 L CA 3.084 57.931 54.840 0.013 0.000 0.752 78 L CB -0.254 41.800 42.059 -0.010 0.000 0.896 78 L HN -0.146 8.007 8.230 -0.009 0.071 0.433 79 L N -2.280 118.951 121.223 0.013 0.000 2.023 79 L HA -0.391 4.002 4.340 0.088 0.000 0.205 79 L C 2.131 179.166 176.870 0.274 0.000 1.073 79 L CA 3.000 57.870 54.840 0.050 0.000 0.745 79 L CB -0.366 41.562 42.059 -0.217 0.000 0.900 79 L HN -0.194 8.010 8.230 -0.025 0.011 0.435 80 R N -2.535 118.057 120.500 0.153 0.000 2.189 80 R HA -0.194 4.551 4.340 0.205 -0.282 0.223 80 R C 3.198 179.560 176.300 0.104 0.000 1.092 80 R CA 2.301 58.488 56.100 0.145 0.000 0.989 80 R CB -0.729 29.622 30.300 0.085 0.000 0.876 80 R HN -0.046 8.272 8.270 0.079 0.000 0.457 81 S N 0.321 116.074 115.700 0.088 0.000 2.382 81 S HA -0.235 4.260 4.470 0.043 0.000 0.228 81 S C 0.747 175.388 174.600 0.069 0.000 1.027 81 S CA 2.137 60.374 58.200 0.061 0.000 0.991 81 S CB -0.069 63.159 63.200 0.046 0.000 0.823 81 S HN 0.320 8.562 8.310 0.082 0.117 0.469 82 A N -1.490 121.409 122.820 0.132 0.000 2.238 82 A HA 0.086 4.439 4.320 0.056 0.000 0.208 82 A C -0.504 177.065 177.584 -0.026 0.000 1.177 82 A CA 0.002 52.107 52.037 0.112 0.000 0.804 82 A CB 0.003 19.167 19.000 0.273 0.000 0.823 82 A HN -0.529 7.604 8.150 0.186 0.128 0.482 83 G N -3.656 105.140 108.800 -0.006 0.000 2.238 83 G HA2 -0.306 3.621 3.960 -0.055 0.000 0.217 83 G HA3 -0.306 3.534 3.960 -0.201 0.000 0.217 83 G C -0.139 174.691 174.900 -0.116 0.000 0.996 83 G CA -0.184 44.851 45.100 -0.109 0.000 0.632 83 G HN -0.611 7.507 8.290 0.071 0.215 0.503 84 F N 2.429 122.368 119.950 -0.019 0.000 2.590 84 F HA -0.186 4.409 4.527 -0.042 -0.094 0.389 84 F C 0.535 176.330 175.800 -0.007 0.000 1.049 84 F CA 0.967 58.952 58.000 -0.024 0.000 1.199 84 F CB -0.404 38.587 39.000 -0.016 0.000 1.058 84 F HN -0.639 7.688 8.300 0.159 0.068 0.556 85 E N 5.633 125.904 120.200 0.118 0.000 2.021 85 E HA -0.183 4.242 4.350 0.125 0.000 0.189 85 E C 1.184 177.944 176.600 0.267 0.000 0.980 85 E CA 2.319 58.807 56.400 0.147 0.000 0.803 85 E CB 0.515 30.277 29.700 0.103 0.000 0.766 85 E HN 0.422 8.682 8.360 0.033 0.120 0.449 86 H N 0.738 119.851 119.070 0.072 0.000 2.982 86 H HA 0.050 4.601 4.556 -0.009 0.000 0.261 86 H C -1.787 173.527 175.328 -0.023 0.000 1.603 86 H CA -0.849 55.210 56.048 0.019 0.000 1.398 86 H CB -1.400 28.383 29.762 0.035 0.000 1.693 86 H HN -0.560 7.786 8.280 0.109 0.000 0.535 87 V N 5.889 125.832 119.914 0.050 0.000 2.482 87 V HA 0.526 4.783 4.120 -0.093 -0.192 0.295 87 V C -1.774 174.247 176.094 -0.122 0.000 1.026 87 V CA -0.793 61.476 62.300 -0.052 0.000 0.856 87 V CB 2.565 34.377 31.823 -0.018 0.000 1.001 87 V HN -0.336 7.891 8.190 0.062 0.000 0.424 88 S N 5.545 121.101 115.700 -0.240 0.000 2.513 88 S HA 0.656 5.137 4.470 -0.144 -0.098 0.299 88 S C -1.500 173.031 174.600 -0.115 0.000 1.087 88 S CA -2.393 55.667 58.200 -0.232 0.000 1.012 88 S CB 2.557 65.483 63.200 -0.458 0.000 1.044 88 S HN 0.985 9.112 8.310 -0.306 0.000 0.485 89 E N 6.455 126.630 120.200 -0.042 0.000 2.194 89 E HA 0.253 4.732 4.350 0.020 -0.117 0.284 89 E C -0.797 175.837 176.600 0.057 0.000 1.035 89 E CA -1.494 54.913 56.400 0.012 0.000 0.836 89 E CB 0.861 30.566 29.700 0.008 0.000 1.070 89 E HN 0.843 9.072 8.360 -0.045 0.104 0.401 90 L N 7.701 128.985 121.223 0.103 0.000 2.505 90 L HA 0.161 4.785 4.340 0.129 -0.206 0.279 90 L C -0.926 175.997 176.870 0.089 0.000 1.211 90 L CA -0.852 54.061 54.840 0.121 0.000 1.059 90 L CB -0.368 41.775 42.059 0.140 0.000 1.340 90 L HN 0.640 8.937 8.230 0.112 0.000 0.447 91 K N 5.937 126.370 120.400 0.055 0.000 2.472 91 K HA -0.260 4.235 4.320 0.037 -0.153 0.280 91 K C 0.437 177.054 176.600 0.029 0.000 1.028 91 K CA 1.439 57.746 56.287 0.032 0.000 1.045 91 K CB -0.561 31.946 32.500 0.012 0.000 0.902 91 K HN 0.262 8.543 8.250 0.052 0.000 0.478 92 G N 1.797 110.620 108.800 0.040 0.000 2.259 92 G HA2 -0.373 3.608 3.960 0.035 0.000 0.217 92 G HA3 -0.373 3.606 3.960 0.032 0.000 0.217 92 G C -0.514 174.434 174.900 0.079 0.000 1.001 92 G CA -0.564 44.562 45.100 0.045 0.000 0.627 92 G HN 0.120 8.830 8.290 0.040 -0.396 0.501 93 G N -0.180 108.686 108.800 0.111 0.000 2.693 93 G HA2 -0.416 3.665 3.960 0.202 0.000 0.226 93 G HA3 -0.416 3.673 3.960 0.133 -0.049 0.226 93 G C -0.454 174.574 174.900 0.212 0.000 1.354 93 G CA -0.170 45.029 45.100 0.164 0.000 0.873 93 G HN -0.384 7.893 8.290 0.105 0.076 0.562 94 L N 0.806 122.193 121.223 0.273 0.000 2.046 94 L HA -0.266 4.197 4.340 0.206 0.000 0.208 94 L C 1.493 178.490 176.870 0.213 0.000 1.077 94 L CA 3.478 58.475 54.840 0.261 0.000 0.747 94 L CB -0.643 41.598 42.059 0.304 0.000 0.896 94 L HN -0.229 8.166 8.230 0.276 0.000 0.432 95 A N -2.348 120.564 122.820 0.154 0.000 1.986 95 A HA -0.385 4.000 4.320 0.109 0.000 0.220 95 A C 1.863 179.511 177.584 0.106 0.000 1.171 95 A CA 3.008 55.112 52.037 0.113 0.000 0.640 95 A CB -1.565 17.483 19.000 0.080 0.000 0.811 95 A HN 0.372 8.608 8.150 0.143 0.000 0.451 96 A N -0.953 121.936 122.820 0.115 0.000 1.872 96 A HA -0.186 4.165 4.320 0.051 0.000 0.214 96 A C 1.475 179.120 177.584 0.102 0.000 1.187 96 A CA 2.482 54.569 52.037 0.082 0.000 0.614 96 A CB -0.909 18.126 19.000 0.058 0.000 0.826 96 A HN -0.693 7.426 8.150 0.127 0.107 0.442 97 W N -0.997 120.280 121.300 -0.038 0.000 2.321 97 W HA -0.507 4.114 4.660 -0.066 0.000 0.306 97 W C 1.458 177.959 176.519 -0.032 0.000 1.217 97 W CA 4.008 61.318 57.345 -0.058 0.000 1.257 97 W CB 0.021 29.416 29.460 -0.109 0.000 1.145 97 W HN -0.331 8.033 8.180 0.306 0.000 0.509 98 K N -3.380 117.136 120.400 0.192 0.000 2.167 98 K HA -0.162 4.200 4.320 0.070 0.000 0.203 98 K C 3.017 179.626 176.600 0.016 0.000 1.052 98 K CA 2.743 59.087 56.287 0.095 0.000 0.956 98 K CB -0.075 32.502 32.500 0.129 0.000 0.735 98 K HN 0.314 8.711 8.250 0.260 0.008 0.451 99 A N 0.688 123.523 122.820 0.025 0.000 2.015 99 A HA -0.121 4.205 4.320 0.010 0.000 0.219 99 A C 1.360 178.934 177.584 -0.018 0.000 1.163 99 A CA 2.643 54.685 52.037 0.009 0.000 0.646 99 A CB -0.391 18.622 19.000 0.022 0.000 0.806 99 A HN -0.065 7.926 8.150 0.056 0.193 0.448 100 I N -9.382 111.158 120.570 -0.051 0.000 3.684 100 I HA 0.223 4.377 4.170 -0.027 0.000 0.304 100 I C -0.044 175.995 176.117 -0.129 0.000 1.278 100 I CA -0.824 60.434 61.300 -0.070 0.000 1.272 100 I CB -0.352 37.610 38.000 -0.063 0.000 1.029 100 I HN -0.287 7.866 8.210 -0.060 0.021 0.458 101 G N 0.250 108.972 108.800 -0.129 0.000 2.256 101 G HA2 -0.443 3.467 3.960 -0.083 0.000 0.272 101 G HA3 -0.443 3.461 3.960 -0.093 0.000 0.272 101 G C -0.281 174.485 174.900 -0.223 0.000 1.076 101 G CA 0.000 45.025 45.100 -0.126 0.000 0.882 101 G HN -0.342 7.678 8.290 -0.096 0.212 0.497 102 G N -0.624 107.923 108.800 -0.422 0.000 2.476 102 G HA2 0.192 3.786 3.960 -0.609 0.000 0.269 102 G HA3 0.192 3.170 3.960 -1.736 -0.059 0.269 102 G C -2.675 172.134 174.900 -0.151 0.000 1.195 102 G CA -2.264 42.398 45.100 -0.729 0.000 0.843 102 G HN -0.127 7.924 8.290 -0.397 0.000 0.545 103 P HA 0.051 4.532 4.420 0.102 0.000 0.266 103 P C -1.409 176.105 177.300 0.356 0.000 1.215 103 P CA 0.476 63.700 63.100 0.206 0.000 0.763 103 P CB 0.311 32.120 31.700 0.182 0.000 0.806 104 T N -0.739 113.913 114.554 0.164 0.000 2.907 104 T HA 0.297 4.747 4.350 0.028 -0.084 0.290 104 T C -1.251 173.387 174.700 -0.104 0.000 1.066 104 T CA -2.405 59.722 62.100 0.045 0.000 1.012 104 T CB 3.701 72.606 68.868 0.062 0.000 1.184 104 T HN -0.222 8.078 8.240 0.100 0.000 0.522 105 E N -0.578 119.429 120.200 -0.321 0.000 2.445 105 E HA 0.331 4.544 4.350 -0.229 0.000 0.273 105 E C -1.627 174.626 176.600 -0.580 0.000 0.961 105 E CA -1.697 54.440 56.400 -0.437 0.000 0.807 105 E CB 4.428 33.826 29.700 -0.505 0.000 1.362 105 E HN 0.765 8.769 8.360 -0.417 0.106 0.453 106 G N -2.601 105.992 108.800 -0.345 0.000 2.369 106 G HA2 -0.141 3.793 3.960 -0.043 0.000 0.295 106 G HA3 -0.141 3.729 3.960 -0.150 0.000 0.295 106 G C -1.559 173.314 174.900 -0.045 0.000 1.298 106 G CA -0.154 44.854 45.100 -0.153 0.000 0.940 106 G HN 0.122 8.277 8.290 -0.225 0.000 0.536 107 I N -1.179 119.387 120.570 -0.006 0.000 2.512 107 I HA -0.049 4.123 4.170 0.003 0.000 0.247 107 I C 1.114 177.232 176.117 0.001 0.000 1.094 107 I CA 2.186 63.489 61.300 0.004 0.000 1.427 107 I CB 0.805 38.817 38.000 0.019 0.000 1.149 107 I HN 0.479 8.693 8.210 0.006 0.000 0.438 108 I N -0.061 120.512 120.570 0.004 0.000 2.546 108 I HA -0.253 4.061 4.170 0.007 -0.141 0.255 108 I C 1.118 177.235 176.117 -0.001 0.000 1.163 108 I CA 1.797 63.101 61.300 0.006 0.000 1.457 108 I CB -0.366 37.642 38.000 0.013 0.000 1.092 108 I HN -0.244 7.873 8.210 0.008 0.098 0.434 109 E N -2.128 118.064 120.200 -0.013 0.000 2.331 109 E HA -0.228 4.117 4.350 -0.007 0.000 0.199 109 E C 0.799 177.390 176.600 -0.016 0.000 1.008 109 E CA 2.166 58.554 56.400 -0.019 0.000 0.843 109 E CB -0.230 29.440 29.700 -0.050 0.000 0.761 109 E HN -0.568 7.764 8.360 -0.019 0.016 0.507 110 S N -2.134 113.558 115.700 -0.013 0.000 2.438 110 S HA 0.078 4.543 4.470 -0.009 0.000 0.220 110 S C -0.335 174.265 174.600 -0.001 0.000 1.045 110 S CA 1.274 59.470 58.200 -0.008 0.000 0.940 110 S CB 1.592 64.787 63.200 -0.008 0.000 0.863 110 S HN -0.468 7.651 8.310 -0.013 0.183 0.539 111 R N 2.684 123.184 120.500 0.001 0.000 2.254 111 R HA 0.189 4.532 4.340 0.004 0.000 0.318 111 R C -1.063 175.241 176.300 0.006 0.000 1.031 111 R CA -0.253 55.850 56.100 0.005 0.000 0.905 111 R CB 0.717 31.021 30.300 0.007 0.000 1.050 111 R HN -0.230 8.041 8.270 0.001 0.000 0.456 112 T N 0.549 115.107 114.554 0.007 0.000 2.908 112 T HA 0.402 4.757 4.350 0.009 0.000 0.290 112 T C -1.321 173.384 174.700 0.009 0.000 1.034 112 T CA -3.521 58.584 62.100 0.008 0.000 1.010 112 T CB 1.288 70.161 68.868 0.008 0.000 1.068 112 T HN 0.181 8.425 8.240 0.006 0.000 0.481 113 P HA -0.045 4.381 4.420 0.010 0.000 0.257 113 P C -1.582 175.724 177.300 0.010 0.000 1.227 113 P CA 0.225 63.332 63.100 0.010 0.000 0.981 113 P CB -1.604 30.103 31.700 0.011 0.000 1.044 114 A N 4.661 127.487 122.820 0.009 0.000 2.606 114 A HA 0.115 4.440 4.320 0.009 0.000 0.293 114 A C -0.855 176.734 177.584 0.009 0.000 1.082 114 A CA 0.057 52.099 52.037 0.009 0.000 0.685 114 A CB 1.889 20.894 19.000 0.008 0.000 1.284 114 A HN -0.250 7.905 8.150 0.009 0.000 0.408 115 G N 0.106 108.912 108.800 0.010 0.000 2.940 115 G HA2 -0.121 3.845 3.960 0.011 0.000 0.273 115 G HA3 -0.121 3.845 3.960 0.010 0.000 0.273 115 G C -1.512 173.395 174.900 0.013 0.000 1.030 115 G CA -0.596 44.511 45.100 0.011 0.000 1.066 115 G HN -0.104 8.192 8.290 0.009 0.000 0.466 116 A N 0.902 123.731 122.820 0.014 0.000 2.518 116 A HA 0.312 4.642 4.320 0.018 0.000 0.295 116 A C -2.623 174.974 177.584 0.021 0.000 1.052 116 A CA -0.223 51.824 52.037 0.017 0.000 0.824 116 A CB 1.774 20.783 19.000 0.016 0.000 1.325 116 A HN -0.221 7.938 8.150 0.014 0.000 0.394 117 D N 1.287 121.703 120.400 0.027 0.000 2.726 117 D HA -0.019 4.644 4.640 0.037 0.000 0.203 117 D C -2.030 174.300 176.300 0.050 0.000 1.297 117 D CA 0.684 54.706 54.000 0.037 0.000 0.863 117 D CB 1.256 42.075 40.800 0.032 0.000 1.669 117 D HN -0.075 8.310 8.370 0.026 0.000 0.561 118 D N 4.617 125.060 120.400 0.071 0.000 2.479 118 D HA 0.225 4.905 4.640 0.067 0.000 0.246 118 D C -1.666 174.730 176.300 0.160 0.000 1.336 118 D CA 0.589 54.638 54.000 0.082 0.000 0.967 118 D CB 1.183 42.014 40.800 0.052 0.000 1.275 118 D HN 0.272 8.687 8.370 0.075 0.000 0.577 119 Y N 4.506 124.808 120.300 0.005 0.000 2.441 119 Y HA 0.052 4.605 4.550 0.005 0.000 0.345 119 Y C -1.362 174.541 175.900 0.005 0.000 1.129 119 Y CA 0.350 58.453 58.100 0.005 0.000 1.333 119 Y CB 0.572 39.035 38.460 0.005 0.000 1.104 119 Y HN 0.054 8.425 8.280 0.152 0.000 0.551 120 N N 7.203 125.740 118.700 -0.272 0.000 2.904 120 N HA 0.187 4.799 4.740 -0.213 0.000 0.257 120 N C -1.814 173.495 175.510 -0.334 0.000 1.363 120 N CA -0.208 52.695 53.050 -0.245 0.000 0.856 120 N CB -0.151 38.274 38.487 -0.103 0.000 1.166 120 N HN 0.099 8.353 8.380 -0.209 0.000 0.499 121 V N 3.166 122.745 119.914 -0.557 0.000 2.524 121 V HA 0.171 4.145 4.120 -0.243 0.000 0.297 121 V C -1.008 174.936 176.094 -0.250 0.000 1.035 121 V CA -0.361 61.700 62.300 -0.398 0.000 0.867 121 V CB 2.630 34.178 31.823 -0.458 0.000 1.004 121 V HN -0.041 7.658 8.190 -0.817 0.000 0.426 122 V N 4.075 123.917 119.914 -0.120 0.000 2.394 122 V HA 0.411 4.514 4.120 -0.027 0.000 0.282 122 V C -0.718 175.365 176.094 -0.019 0.000 1.031 122 V CA -0.252 62.020 62.300 -0.046 0.000 0.881 122 V CB 0.650 32.457 31.823 -0.027 0.000 0.982 122 V HN 0.024 8.147 8.190 -0.111 0.000 0.451 123 S N 8.014 123.719 115.700 0.009 0.000 2.532 123 S HA 0.177 4.653 4.470 0.010 0.000 0.318 123 S C -0.815 173.801 174.600 0.028 0.000 1.083 123 S CA 0.080 58.292 58.200 0.020 0.000 1.131 123 S CB -0.412 62.809 63.200 0.035 0.000 0.973 123 S HN 0.202 8.526 8.310 0.023 0.000 0.468 124 R N 6.271 126.787 120.500 0.026 0.000 2.792 124 R HA 0.214 4.579 4.340 0.042 0.000 0.285 124 R C -2.175 174.151 176.300 0.043 0.000 1.207 124 R CA 0.804 56.926 56.100 0.037 0.000 1.091 124 R CB 0.350 30.670 30.300 0.034 0.000 1.263 124 R HN 0.362 8.644 8.270 0.020 0.000 0.403 125 L N 3.828 125.086 121.223 0.057 0.000 2.322 125 L HA 0.343 4.717 4.340 0.058 0.000 0.269 125 L C -0.813 176.128 176.870 0.120 0.000 1.012 125 L CA -1.094 53.788 54.840 0.071 0.000 0.815 125 L CB 1.651 43.743 42.059 0.054 0.000 1.295 125 L HN -0.051 8.215 8.230 0.060 0.000 0.438 126 E N 1.414 121.692 120.200 0.130 0.000 2.275 126 E HA 0.209 4.661 4.350 0.170 0.000 0.270 126 E C -1.439 175.252 176.600 0.152 0.000 0.882 126 E CA -0.107 56.382 56.400 0.149 0.000 0.758 126 E CB 1.129 30.901 29.700 0.120 0.000 1.195 126 E HN 0.100 8.520 8.360 0.100 0.000 0.419 127 H N 1.245 120.312 119.070 -0.005 0.000 2.439 127 H HA 0.291 4.684 4.556 -0.272 0.000 0.228 127 H C -1.214 174.032 175.328 -0.137 0.000 1.423 127 H CA -1.089 54.890 56.048 -0.115 0.000 1.386 127 H CB -0.177 29.595 29.762 0.016 0.000 1.641 127 H HN 0.105 8.340 8.280 -0.075 0.000 0.508 128 H N 0.578 119.548 119.070 -0.167 0.000 2.815 128 H HA 0.011 4.478 4.556 -0.148 0.000 0.350 128 H C -0.949 174.194 175.328 -0.309 0.000 1.080 128 H CA 0.203 56.156 56.048 -0.159 0.000 1.433 128 H CB 0.651 30.390 29.762 -0.038 0.000 1.432 128 H HN 0.136 8.237 8.280 -0.457 -0.095 0.592 129 H N 2.333 121.444 119.070 0.069 0.000 2.942 129 H HA 0.024 4.643 4.556 0.105 0.000 0.316 129 H C -0.796 174.494 175.328 -0.064 0.000 1.323 129 H CA -0.417 55.657 56.048 0.043 0.000 1.144 129 H CB 2.773 32.563 29.762 0.047 0.000 1.866 129 H HN -0.121 8.227 8.280 0.112 0.000 0.545 130 H N 1.031 120.100 119.070 -0.001 0.000 3.665 130 H HA -0.157 4.398 4.556 -0.000 0.000 0.316 130 H C -1.714 173.397 175.328 -0.361 0.000 0.870 130 H CA 0.342 56.325 56.048 -0.109 0.000 0.947 130 H CB -0.638 29.073 29.762 -0.084 0.000 1.453 130 H HN 0.155 8.593 8.280 0.262 0.000 0.339 131 H N 3.428 122.361 119.070 -0.228 0.000 3.012 131 H HA 0.211 4.649 4.556 -0.196 0.000 0.367 131 H C -1.119 174.123 175.328 -0.143 0.000 1.211 131 H CA -0.649 55.297 56.048 -0.170 0.000 1.139 131 H CB 1.708 31.450 29.762 -0.033 0.000 1.838 131 H HN 0.217 8.409 8.280 -0.147 0.000 0.550 132 H N 0.000 119.054 119.070 -0.026 0.000 2.539 132 H HA 0.000 4.525 4.556 -0.052 0.000 0.296 132 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 132 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 132 H HN 0.000 8.394 8.280 0.190 0.000 0.496