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 2dhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDAA KEGWLHFRPL VTDKGKRVGG SIRPWKQMYV VLRGHSLYLY DATA SEQUENCE KDKREQTTPS EEEQPISVNA CLIDISYSET KRKNVFRLTT SDCECLFQAE DATA SEQUENCE DRDDMLAWIK TIQESSNLNS GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 1.672 117.362 115.700 -0.016 0.000 2.634 2 S HA 0.212 4.672 4.470 -0.018 0.000 0.296 2 S C 0.113 174.706 174.600 -0.012 0.000 1.104 2 S CA -0.420 57.771 58.200 -0.014 0.000 0.920 2 S CB 1.906 65.100 63.200 -0.010 0.000 1.111 2 S HN -0.385 7.917 8.310 -0.014 0.000 0.493 3 S N 0.065 115.759 115.700 -0.011 0.000 3.614 3 S HA -0.211 4.253 4.470 -0.009 0.000 0.360 3 S C -0.251 174.342 174.600 -0.011 0.000 1.023 3 S CA 0.902 59.096 58.200 -0.009 0.000 1.114 3 S CB -0.633 62.562 63.200 -0.007 0.000 0.907 3 S HN 0.478 8.781 8.310 -0.011 0.000 0.470 4 G N 0.300 109.092 108.800 -0.013 0.000 2.938 4 G HA2 -0.115 3.838 3.960 -0.012 0.000 0.144 4 G HA3 -0.115 3.836 3.960 -0.015 0.000 0.144 4 G C -1.256 173.635 174.900 -0.016 0.000 1.366 4 G CA -0.094 44.997 45.100 -0.014 0.000 0.852 4 G HN -0.314 7.967 8.290 -0.015 0.000 0.638 5 S N 2.825 118.513 115.700 -0.020 0.000 2.596 5 S HA 0.013 4.471 4.470 -0.021 0.000 0.298 5 S C 0.598 175.186 174.600 -0.019 0.000 1.255 5 S CA -0.537 57.650 58.200 -0.023 0.000 1.083 5 S CB 0.722 63.903 63.200 -0.032 0.000 0.837 5 S HN -0.206 8.090 8.310 -0.022 0.000 0.499 6 S N 7.071 122.762 115.700 -0.015 0.000 2.569 6 S HA -0.118 4.346 4.470 -0.011 0.000 0.274 6 S C 0.745 175.339 174.600 -0.010 0.000 1.353 6 S CA 0.748 58.941 58.200 -0.011 0.000 1.023 6 S CB 0.780 63.974 63.200 -0.008 0.000 0.876 6 S HN 0.103 8.404 8.310 -0.015 0.000 0.540 7 G N 2.444 111.239 108.800 -0.008 0.000 2.756 7 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.678 7 G HA3 -0.206 3.755 3.960 0.002 0.000 0.678 7 G C -1.395 173.502 174.900 -0.004 0.000 1.349 7 G CA -0.605 44.493 45.100 -0.003 0.000 0.847 7 G HN -0.119 8.166 8.290 -0.009 0.000 0.548 8 D N 0.293 120.696 120.400 0.005 0.000 2.623 8 D HA 0.133 4.771 4.640 -0.003 0.000 0.252 8 D C -1.169 175.144 176.300 0.021 0.000 1.294 8 D CA 0.150 54.154 54.000 0.006 0.000 0.824 8 D CB 0.411 41.215 40.800 0.007 0.000 1.070 8 D HN 0.105 8.481 8.370 0.011 0.000 0.487 9 A N -1.162 121.670 122.820 0.021 0.000 2.335 9 A HA 0.378 4.771 4.320 0.040 -0.049 0.304 9 A C -0.922 176.650 177.584 -0.020 0.000 1.118 9 A CA -1.238 50.819 52.037 0.032 0.000 0.757 9 A CB 2.081 21.134 19.000 0.089 0.000 1.188 9 A HN -0.680 7.411 8.150 0.013 0.066 0.460 10 A N 4.043 126.835 122.820 -0.047 0.000 1.903 10 A HA -0.295 3.972 4.320 -0.088 0.000 0.219 10 A C 0.088 177.574 177.584 -0.163 0.000 1.191 10 A CA 2.386 54.366 52.037 -0.096 0.000 0.638 10 A CB 0.382 19.323 19.000 -0.099 0.000 0.823 10 A HN 0.283 8.412 8.150 -0.035 0.000 0.451 11 K N -2.967 117.315 120.400 -0.197 0.000 2.536 11 K HA 0.221 4.340 4.320 -0.336 0.000 0.269 11 K C -2.546 173.923 176.600 -0.218 0.000 0.965 11 K CA -0.599 55.443 56.287 -0.408 0.000 0.860 11 K CB 2.687 34.618 32.500 -0.949 0.000 1.423 11 K HN -0.763 7.423 8.250 -0.105 0.001 0.438 12 E N -0.545 119.540 120.200 -0.191 0.000 2.375 12 E HA 0.730 5.397 4.350 0.287 -0.145 0.280 12 E C -1.900 174.781 176.600 0.136 0.000 0.972 12 E CA -1.723 54.735 56.400 0.098 0.000 0.782 12 E CB 3.737 33.529 29.700 0.152 0.000 1.229 12 E HN 0.061 8.223 8.360 -0.329 0.000 0.439 13 G N 0.389 109.135 108.800 -0.089 0.000 2.361 13 G HA2 0.015 4.022 3.960 0.077 0.000 0.299 13 G HA3 0.015 4.198 3.960 0.371 0.000 0.299 13 G C -2.784 171.960 174.900 -0.260 0.000 1.544 13 G CA 0.302 45.402 45.100 -0.000 0.000 0.860 13 G HN -0.133 7.870 8.290 -0.478 0.000 0.610 14 W N 0.676 121.959 121.300 -0.028 0.000 2.251 14 W HA -0.100 4.538 4.660 -0.036 0.000 0.327 14 W C -0.971 175.533 176.519 -0.025 0.000 1.361 14 W CA 1.478 58.831 57.345 0.014 0.000 1.234 14 W CB 0.262 29.805 29.460 0.138 0.000 1.212 14 W HN 0.180 8.702 8.180 0.570 0.000 0.557 15 L N -0.419 120.868 121.223 0.108 0.000 2.540 15 L HA 0.353 4.758 4.340 0.109 0.000 0.256 15 L C -1.541 175.369 176.870 0.068 0.000 1.001 15 L CA -1.689 53.193 54.840 0.070 0.000 0.843 15 L CB 4.508 46.549 42.059 -0.030 0.000 1.436 15 L HN -0.254 8.020 8.230 0.073 0.000 0.410 16 H N 0.632 119.820 119.070 0.197 0.000 2.705 16 H HA 0.424 5.317 4.556 0.260 -0.181 0.291 16 H C -0.916 174.549 175.328 0.229 0.000 1.085 16 H CA -0.113 56.084 56.048 0.248 0.000 1.357 16 H CB 0.247 30.146 29.762 0.229 0.000 1.419 16 H HN 0.420 8.863 8.280 0.272 0.000 0.462 17 F N 7.460 127.451 119.950 0.069 0.000 2.371 17 F HA 0.560 4.894 4.527 -0.704 -0.230 0.363 17 F C -1.803 173.820 175.800 -0.295 0.000 1.122 17 F CA -2.023 55.806 58.000 -0.285 0.000 1.129 17 F CB 1.284 40.182 39.000 -0.170 0.000 1.173 17 F HN 0.863 9.376 8.300 0.355 0.000 0.489 18 R N 8.922 128.726 120.500 -1.160 0.000 2.312 18 R HA 0.474 4.176 4.340 -1.063 0.000 0.310 18 R C -2.206 173.340 176.300 -1.256 0.000 1.064 18 R CA -3.623 51.726 56.100 -1.251 0.000 0.983 18 R CB 2.249 31.564 30.300 -1.641 0.000 1.139 18 R HN -0.281 7.352 8.270 -1.061 0.000 0.536 19 P HA 0.036 4.209 4.420 -0.655 -0.147 0.271 19 P C -1.111 175.907 177.300 -0.471 0.000 1.216 19 P CA -0.434 62.208 63.100 -0.764 0.000 0.776 19 P CB 0.968 32.371 31.700 -0.495 0.000 0.881 20 L N 1.093 122.126 121.223 -0.316 0.000 2.162 20 L HA 0.045 4.226 4.340 -0.265 0.000 0.205 20 L C 0.602 177.377 176.870 -0.159 0.000 1.086 20 L CA 0.651 55.355 54.840 -0.227 0.000 0.778 20 L CB 0.322 42.285 42.059 -0.160 0.000 0.928 20 L HN 0.507 8.455 8.230 -0.273 0.118 0.446 21 V N -6.078 113.764 119.914 -0.121 0.000 3.106 21 V HA 0.232 4.301 4.120 -0.085 0.000 0.280 21 V C -2.030 174.037 176.094 -0.045 0.000 1.525 21 V CA -0.495 61.758 62.300 -0.078 0.000 0.999 21 V CB 3.247 35.033 31.823 -0.061 0.000 1.186 21 V HN -0.754 7.365 8.190 -0.119 0.000 0.448 22 T N 1.888 116.425 114.554 -0.029 0.000 2.987 22 T HA 0.256 4.607 4.350 0.002 0.000 0.248 22 T C -0.296 174.400 174.700 -0.007 0.000 0.997 22 T CA -0.032 62.064 62.100 -0.007 0.000 1.013 22 T CB 0.957 69.828 68.868 0.005 0.000 1.077 22 T HN 0.159 8.377 8.240 -0.036 0.000 0.483 23 D N 0.397 120.789 120.400 -0.014 0.000 2.332 23 D HA 0.069 4.705 4.640 -0.007 0.000 0.252 23 D C -0.546 175.746 176.300 -0.014 0.000 1.050 23 D CA -0.973 53.020 54.000 -0.011 0.000 0.970 23 D CB 1.783 42.576 40.800 -0.012 0.000 1.141 23 D HN -0.483 7.875 8.370 -0.020 0.000 0.485 24 K N 1.060 121.453 120.400 -0.011 0.000 2.504 24 K HA 0.152 4.464 4.320 -0.014 0.000 0.203 24 K C 0.523 177.117 176.600 -0.011 0.000 1.350 24 K CA 0.102 56.382 56.287 -0.011 0.000 0.953 24 K CB 1.573 34.068 32.500 -0.009 0.000 1.243 24 K HN -0.065 8.180 8.250 -0.008 0.000 0.534 25 G N 1.038 109.833 108.800 -0.009 0.000 3.562 25 G HA2 0.081 4.036 3.960 -0.008 0.000 0.279 25 G HA3 0.081 4.037 3.960 -0.006 0.000 0.279 25 G C -0.812 174.082 174.900 -0.009 0.000 1.314 25 G CA 0.207 45.302 45.100 -0.008 0.000 1.189 25 G HN -0.336 8.072 8.290 -0.008 -0.123 0.562 26 K N -0.565 119.828 120.400 -0.011 0.000 2.482 26 K HA 0.089 4.402 4.320 -0.011 0.000 0.251 26 K C -0.822 175.768 176.600 -0.015 0.000 0.936 26 K CA -1.124 55.156 56.287 -0.012 0.000 0.791 26 K CB 2.652 35.145 32.500 -0.012 0.000 1.213 26 K HN -0.637 7.505 8.250 -0.013 0.101 0.428 27 R N 5.468 125.959 120.500 -0.015 0.000 2.287 27 R HA 0.108 4.437 4.340 -0.019 0.000 0.327 27 R C -1.006 175.283 176.300 -0.018 0.000 1.109 27 R CA -0.621 55.469 56.100 -0.017 0.000 1.013 27 R CB -1.450 28.841 30.300 -0.014 0.000 1.126 27 R HN 0.236 8.499 8.270 -0.013 0.000 0.503 28 V N 2.743 122.643 119.914 -0.023 0.000 2.612 28 V HA 0.342 4.449 4.120 -0.021 0.000 0.301 28 V C 0.147 176.225 176.094 -0.028 0.000 1.046 28 V CA -1.852 60.433 62.300 -0.025 0.000 0.946 28 V CB 1.102 32.907 31.823 -0.029 0.000 1.003 28 V HN -0.196 7.979 8.190 -0.025 0.000 0.459 29 G N 3.310 112.094 108.800 -0.026 0.000 3.727 29 G HA2 0.107 4.050 3.960 -0.028 0.000 0.301 29 G HA3 0.107 4.053 3.960 -0.023 0.000 0.301 29 G C -0.709 174.172 174.900 -0.031 0.000 1.128 29 G CA -0.296 44.788 45.100 -0.027 0.000 1.545 29 G HN 0.368 8.644 8.290 -0.024 0.000 0.555 30 G N 1.782 110.558 108.800 -0.039 0.000 2.484 30 G HA2 -0.266 3.663 3.960 -0.051 0.000 0.685 30 G HA3 -0.266 3.669 3.960 -0.041 0.000 0.685 30 G C -1.020 173.845 174.900 -0.059 0.000 1.294 30 G CA -0.990 44.082 45.100 -0.047 0.000 0.879 30 G HN -0.619 7.646 8.290 -0.041 0.000 0.646 31 S N -1.175 114.479 115.700 -0.077 0.000 2.560 31 S HA -0.085 4.320 4.470 -0.107 0.000 0.276 31 S C 1.421 175.970 174.600 -0.084 0.000 1.350 31 S CA 0.419 58.557 58.200 -0.102 0.000 1.024 31 S CB 0.645 63.760 63.200 -0.143 0.000 0.864 31 S HN -0.051 8.212 8.310 -0.077 0.000 0.536 32 I N 4.109 124.624 120.570 -0.091 0.000 2.480 32 I HA -0.069 4.071 4.170 -0.050 0.000 0.251 32 I C -0.058 176.021 176.117 -0.064 0.000 1.124 32 I CA 1.158 62.419 61.300 -0.066 0.000 1.444 32 I CB 0.410 38.376 38.000 -0.057 0.000 1.098 32 I HN 0.479 8.622 8.210 -0.112 0.000 0.428 33 R N -2.083 118.359 120.500 -0.096 0.000 2.594 33 R HA 0.310 4.618 4.340 -0.054 0.000 0.265 33 R C -2.650 173.566 176.300 -0.140 0.000 1.070 33 R CA -2.239 53.811 56.100 -0.083 0.000 0.909 33 R CB 2.483 32.751 30.300 -0.053 0.000 1.243 33 R HN -0.408 7.782 8.270 -0.133 0.000 0.455 34 P HA -0.021 4.283 4.420 -0.194 0.000 0.288 34 P C -0.860 176.370 177.300 -0.116 0.000 1.291 34 P CA -1.018 62.019 63.100 -0.104 0.000 0.766 34 P CB 0.705 32.420 31.700 0.026 0.000 1.242 35 W N -2.040 119.200 121.300 -0.101 0.000 2.476 35 W HA -0.334 4.233 4.660 -0.155 0.000 0.338 35 W C -0.279 176.266 176.519 0.042 0.000 1.328 35 W CA 1.202 58.492 57.345 -0.090 0.000 1.300 35 W CB -0.835 28.532 29.460 -0.155 0.000 1.252 35 W HN 0.092 8.364 8.180 0.153 0.000 0.568 36 K N 4.633 125.176 120.400 0.240 0.000 2.185 36 K HA 0.228 4.702 4.320 0.256 0.000 0.269 36 K C -1.429 175.373 176.600 0.336 0.000 0.987 36 K CA -1.358 55.085 56.287 0.260 0.000 0.865 36 K CB 2.011 34.619 32.500 0.180 0.000 1.090 36 K HN -0.338 7.962 8.250 0.082 0.000 0.450 37 Q N 6.396 126.358 119.800 0.270 0.000 2.390 37 Q HA 0.167 4.581 4.340 -0.104 -0.137 0.249 37 Q C -0.849 175.279 176.000 0.214 0.000 0.996 37 Q CA -0.415 55.432 55.803 0.075 0.000 0.899 37 Q CB 0.955 29.671 28.738 -0.036 0.000 1.216 37 Q HN 0.499 8.933 8.270 0.272 0.000 0.465 38 M N 3.618 123.332 119.600 0.190 0.000 2.322 38 M HA 0.349 4.981 4.480 0.225 -0.018 0.286 38 M C -1.694 174.590 176.300 -0.026 0.000 1.111 38 M CA -0.659 54.726 55.300 0.142 0.000 0.941 38 M CB 3.222 35.884 32.600 0.103 0.000 1.671 38 M HN -0.216 8.160 8.290 0.144 0.000 0.470 39 Y N 4.457 124.464 120.300 -0.488 0.000 2.852 39 Y HA -0.252 3.807 4.550 -0.818 0.000 0.343 39 Y C -1.891 173.869 175.900 -0.233 0.000 1.280 39 Y CA 1.509 59.195 58.100 -0.691 0.000 1.604 39 Y CB 0.147 38.023 38.460 -0.974 0.000 1.216 39 Y HN 0.332 8.394 8.280 -0.363 0.000 0.541 40 V N 9.156 128.788 119.914 -0.471 0.000 2.370 40 V HA 0.006 3.985 4.120 -0.235 0.000 0.279 40 V C -1.363 174.582 176.094 -0.250 0.000 1.029 40 V CA -0.831 61.276 62.300 -0.322 0.000 0.870 40 V CB 0.834 32.443 31.823 -0.357 0.000 0.984 40 V HN -0.175 7.642 8.190 -0.622 0.000 0.451 41 V N 7.803 127.712 119.914 -0.009 0.000 2.604 41 V HA 0.257 4.506 4.120 0.215 0.000 0.305 41 V C -2.160 174.039 176.094 0.174 0.000 1.043 41 V CA -1.208 61.205 62.300 0.189 0.000 0.888 41 V CB 3.492 35.550 31.823 0.391 0.000 0.995 41 V HN 0.893 8.951 8.190 -0.035 0.111 0.429 42 L N 7.226 128.577 121.223 0.215 0.000 2.277 42 L HA 0.554 5.041 4.340 0.037 -0.126 0.284 42 L C -1.940 174.979 176.870 0.081 0.000 1.028 42 L CA -0.998 53.915 54.840 0.121 0.000 0.835 42 L CB 1.442 43.611 42.059 0.184 0.000 1.215 42 L HN 0.874 9.258 8.230 0.258 0.000 0.425 43 R N 6.778 127.331 120.500 0.087 0.000 2.320 43 R HA 0.360 4.736 4.340 0.060 0.000 0.319 43 R C 0.133 176.426 176.300 -0.013 0.000 0.969 43 R CA -1.434 54.730 56.100 0.108 0.000 0.857 43 R CB 0.866 31.358 30.300 0.321 0.000 1.160 43 R HN 0.024 8.316 8.270 0.037 0.000 0.491 44 G N 6.854 115.570 108.800 -0.140 0.000 2.889 44 G HA2 -0.422 3.251 3.960 -0.479 0.000 0.308 44 G HA3 -0.422 3.300 3.960 -0.397 0.000 0.308 44 G C -0.521 174.038 174.900 -0.568 0.000 1.248 44 G CA 1.311 46.153 45.100 -0.430 0.000 0.982 44 G HN 0.614 8.840 8.290 -0.106 0.000 0.571 45 H N 2.292 121.355 119.070 -0.012 0.000 2.916 45 H HA 0.282 4.822 4.556 -0.026 0.000 0.262 45 H C -1.188 174.087 175.328 -0.087 0.000 1.178 45 H CA -1.109 54.919 56.048 -0.034 0.000 1.090 45 H CB 1.029 30.780 29.762 -0.018 0.000 1.657 45 H HN -0.172 7.973 8.280 -0.224 0.000 0.601 46 S N 0.461 116.096 115.700 -0.108 0.000 2.513 46 S HA 0.688 5.195 4.470 -0.212 -0.164 0.299 46 S C -2.065 172.241 174.600 -0.490 0.000 1.087 46 S CA -0.713 57.295 58.200 -0.319 0.000 1.012 46 S CB 2.867 65.784 63.200 -0.472 0.000 1.044 46 S HN -0.510 7.667 8.310 -0.125 0.058 0.485 47 L N 3.634 124.579 121.223 -0.463 0.000 2.262 47 L HA 0.322 4.633 4.340 -0.290 -0.144 0.288 47 L C -1.109 175.467 176.870 -0.491 0.000 1.035 47 L CA -0.792 53.819 54.840 -0.382 0.000 0.820 47 L CB 1.018 42.934 42.059 -0.239 0.000 1.204 47 L HN 0.670 8.567 8.230 -0.377 0.107 0.424 48 Y N 4.039 124.239 120.300 -0.167 0.000 2.404 48 Y HA 0.171 4.511 4.550 -0.351 0.000 0.344 48 Y C -0.960 174.543 175.900 -0.663 0.000 0.970 48 Y CA -1.114 56.778 58.100 -0.346 0.000 1.180 48 Y CB 0.113 38.485 38.460 -0.146 0.000 1.138 48 Y HN 0.858 9.040 8.280 -0.163 0.000 0.510 49 L N 2.849 123.697 121.223 -0.624 0.000 2.399 49 L HA 0.521 4.764 4.340 -0.434 -0.164 0.265 49 L C -0.916 175.407 176.870 -0.912 0.000 1.089 49 L CA -0.501 53.975 54.840 -0.607 0.000 0.802 49 L CB 1.769 43.568 42.059 -0.433 0.000 1.180 49 L HN 0.453 8.391 8.230 -0.486 0.000 0.454 50 Y N -2.826 117.464 120.300 -0.017 0.000 2.442 50 Y HA 0.065 4.614 4.550 -0.002 0.000 0.330 50 Y C -1.532 174.354 175.900 -0.023 0.000 1.100 50 Y CA -1.119 56.973 58.100 -0.013 0.000 1.034 50 Y CB 2.955 41.405 38.460 -0.017 0.000 1.285 50 Y HN 0.432 8.557 8.280 -0.100 0.095 0.440 51 K N -1.566 118.933 120.400 0.166 0.000 2.283 51 K HA -0.228 4.198 4.320 0.175 0.000 0.202 51 K C -0.336 176.395 176.600 0.218 0.000 1.048 51 K CA 1.593 57.982 56.287 0.169 0.000 0.948 51 K CB 0.039 32.626 32.500 0.147 0.000 0.742 51 K HN 0.145 8.499 8.250 0.174 0.000 0.458 52 D N -4.279 116.214 120.400 0.154 0.000 2.570 52 D HA 0.070 4.965 4.640 0.425 0.000 0.244 52 D C -1.077 175.191 176.300 -0.054 0.000 1.178 52 D CA -1.478 52.626 54.000 0.174 0.000 0.881 52 D CB 1.973 42.865 40.800 0.152 0.000 1.453 52 D HN -0.822 7.593 8.370 0.146 0.042 0.447 53 K N -0.873 119.501 120.400 -0.043 0.000 2.675 53 K HA 0.069 4.130 4.320 -0.606 -0.104 0.213 53 K C 0.150 176.630 176.600 -0.201 0.000 1.074 53 K CA -1.281 54.803 56.287 -0.338 0.000 1.172 53 K CB -0.333 31.965 32.500 -0.338 0.000 0.927 53 K HN 0.246 8.635 8.250 0.232 0.000 0.471 54 R N -0.211 120.213 120.500 -0.127 0.000 2.066 54 R HA -0.190 4.110 4.340 -0.065 0.000 0.232 54 R C 0.650 176.861 176.300 -0.148 0.000 1.131 54 R CA 2.084 58.126 56.100 -0.096 0.000 0.955 54 R CB 0.500 30.769 30.300 -0.053 0.000 0.851 54 R HN -0.647 7.657 8.270 -0.096 -0.092 0.432 55 E N -3.058 117.010 120.200 -0.220 0.000 2.304 55 E HA 0.166 4.390 4.350 -0.210 0.000 0.277 55 E C -1.867 174.477 176.600 -0.426 0.000 0.898 55 E CA -0.409 55.843 56.400 -0.247 0.000 0.764 55 E CB 2.057 31.655 29.700 -0.170 0.000 1.216 55 E HN 0.055 8.269 8.360 -0.244 0.000 0.419 56 Q N 1.117 120.681 119.800 -0.394 0.000 2.387 56 Q HA 0.001 3.748 4.340 -0.989 0.000 0.212 56 Q C 1.987 177.794 176.000 -0.322 0.000 0.925 56 Q CA 1.579 57.076 55.803 -0.510 0.000 0.901 56 Q CB 0.803 29.373 28.738 -0.279 0.000 1.020 56 Q HN 0.326 8.432 8.270 -0.273 0.000 0.545 57 T N -1.461 112.975 114.554 -0.197 0.000 2.701 57 T HA -0.290 3.993 4.350 -0.110 0.000 0.265 57 T C 0.196 174.809 174.700 -0.144 0.000 1.032 57 T CA 2.479 64.497 62.100 -0.135 0.000 1.158 57 T CB -0.522 68.285 68.868 -0.101 0.000 0.854 57 T HN -0.179 7.952 8.240 -0.181 0.000 0.463 58 T N 0.663 115.124 114.554 -0.156 0.000 2.899 58 T HA 0.288 4.582 4.350 -0.093 0.000 0.295 58 T C -1.666 172.995 174.700 -0.066 0.000 1.033 58 T CA -2.709 59.326 62.100 -0.108 0.000 1.084 58 T CB 0.161 68.981 68.868 -0.080 0.000 0.979 58 T HN -0.460 7.658 8.240 -0.185 0.011 0.532 59 P HA 0.080 4.413 4.420 -0.144 0.000 0.282 59 P C 0.157 177.603 177.300 0.243 0.000 1.286 59 P CA -0.518 62.582 63.100 -0.000 0.000 0.777 59 P CB 0.620 32.284 31.700 -0.060 0.000 1.184 60 S N -1.976 113.820 115.700 0.160 0.000 2.589 60 S HA -0.274 4.357 4.470 0.073 -0.117 0.256 60 S C -0.047 174.621 174.600 0.113 0.000 1.383 60 S CA 0.758 59.006 58.200 0.079 0.000 0.983 60 S CB 0.534 63.702 63.200 -0.053 0.000 0.908 60 S HN 0.071 8.437 8.310 0.094 0.000 0.572 61 E N 1.176 121.431 120.200 0.091 0.000 2.134 61 E HA 0.206 4.600 4.350 0.072 0.000 0.194 61 E C 0.612 177.238 176.600 0.043 0.000 0.937 61 E CA 1.375 57.820 56.400 0.074 0.000 0.874 61 E CB 0.270 30.022 29.700 0.088 0.000 0.853 61 E HN 0.334 8.734 8.360 0.066 0.000 0.471 62 E N -1.857 118.362 120.200 0.032 0.000 2.414 62 E HA 0.037 4.402 4.350 0.025 0.000 0.208 62 E C -0.653 175.952 176.600 0.007 0.000 0.820 62 E CA -0.123 56.291 56.400 0.024 0.000 1.143 62 E CB 0.873 30.592 29.700 0.032 0.000 1.150 62 E HN -0.225 8.153 8.360 0.030 0.000 0.540 63 E N 0.637 120.827 120.200 -0.017 0.000 2.223 63 E HA -0.034 4.301 4.350 -0.025 0.000 0.282 63 E C -0.438 176.119 176.600 -0.072 0.000 1.046 63 E CA -0.512 55.855 56.400 -0.056 0.000 0.857 63 E CB -0.216 29.410 29.700 -0.124 0.000 1.055 63 E HN -0.231 8.118 8.360 -0.018 0.000 0.409 64 Q N 4.987 124.759 119.800 -0.047 0.000 2.421 64 Q HA 0.058 4.395 4.340 -0.004 0.000 0.255 64 Q C -1.527 174.430 176.000 -0.072 0.000 1.013 64 Q CA -1.860 53.925 55.803 -0.030 0.000 0.895 64 Q CB -0.500 28.232 28.738 -0.010 0.000 1.271 64 Q HN 0.010 8.262 8.270 -0.031 0.000 0.460 65 P HA 0.146 4.604 4.420 -0.193 -0.154 0.271 65 P C -1.521 175.699 177.300 -0.133 0.000 1.218 65 P CA -0.351 62.678 63.100 -0.117 0.000 0.780 65 P CB 1.089 32.766 31.700 -0.039 0.000 0.901 66 I N 2.277 122.736 120.570 -0.185 0.000 2.433 66 I HA 0.203 4.334 4.170 -0.066 0.000 0.292 66 I C -0.643 175.410 176.117 -0.106 0.000 1.001 66 I CA -0.887 60.350 61.300 -0.104 0.000 1.119 66 I CB 2.234 40.201 38.000 -0.055 0.000 1.289 66 I HN -0.250 7.802 8.210 -0.264 0.000 0.438 67 S N 6.694 122.363 115.700 -0.052 0.000 2.523 67 S HA 0.325 4.909 4.470 -0.048 -0.143 0.275 67 S C 0.531 175.132 174.600 0.000 0.000 1.281 67 S CA 0.627 58.809 58.200 -0.029 0.000 1.050 67 S CB 0.568 63.762 63.200 -0.011 0.000 0.937 67 S HN 0.554 8.844 8.310 -0.033 0.000 0.492 68 V N -0.857 119.067 119.914 0.016 0.000 3.528 68 V HA 0.302 4.447 4.120 0.042 0.000 0.294 68 V C 0.547 176.671 176.094 0.051 0.000 1.404 68 V CA -2.054 60.269 62.300 0.038 0.000 1.065 68 V CB 0.620 32.463 31.823 0.034 0.000 0.904 68 V HN 0.572 8.669 8.190 0.021 0.105 0.435 69 N N 3.447 122.177 118.700 0.051 0.000 2.133 69 N HA -0.413 4.361 4.740 0.057 0.000 0.193 69 N C -0.577 174.940 175.510 0.013 0.000 1.012 69 N CA 3.058 56.121 53.050 0.022 0.000 0.871 69 N CB 0.001 38.454 38.487 -0.055 0.000 1.011 69 N HN -0.429 7.930 8.380 0.050 0.052 0.435 70 A N -3.329 119.500 122.820 0.015 0.000 3.297 70 A HA 0.162 4.492 4.320 0.018 0.000 0.304 70 A C -1.588 176.014 177.584 0.030 0.000 0.963 70 A CA -1.368 50.679 52.037 0.017 0.000 0.935 70 A CB -0.898 18.105 19.000 0.005 0.000 1.093 70 A HN -0.050 8.094 8.150 0.016 0.016 0.480 71 C N -0.928 118.398 119.300 0.044 0.000 2.380 71 C HA 0.791 5.403 4.460 0.055 -0.119 0.393 71 C C -1.450 173.577 174.990 0.063 0.000 1.284 71 C CA -3.156 55.897 59.018 0.059 0.000 2.033 71 C CB 3.096 30.883 27.740 0.078 0.000 2.165 71 C HN -0.267 7.989 8.230 0.045 0.000 0.540 72 L N 0.422 121.691 121.223 0.077 0.000 2.457 72 L HA 0.321 4.703 4.340 0.069 0.000 0.266 72 L C -1.285 175.648 176.870 0.106 0.000 0.979 72 L CA -0.501 54.385 54.840 0.078 0.000 0.857 72 L CB 2.152 44.248 42.059 0.062 0.000 1.213 72 L HN 0.132 8.307 8.230 0.087 0.108 0.418 73 I N 4.224 124.864 120.570 0.117 0.000 2.440 73 I HA 0.558 5.072 4.170 0.199 -0.225 0.294 73 I C -0.407 175.791 176.117 0.136 0.000 0.995 73 I CA -0.265 61.131 61.300 0.161 0.000 1.306 73 I CB 1.813 39.916 38.000 0.170 0.000 1.407 73 I HN 0.230 8.498 8.210 0.097 0.000 0.501 74 D N 6.320 126.817 120.400 0.162 0.000 2.688 74 D HA 0.171 4.879 4.640 0.113 0.000 0.210 74 D C -0.603 175.786 176.300 0.148 0.000 1.333 74 D CA -0.239 53.839 54.000 0.131 0.000 0.920 74 D CB 3.175 44.038 40.800 0.105 0.000 1.554 74 D HN 0.642 9.034 8.370 0.207 0.102 0.579 75 I N 3.731 124.385 120.570 0.140 0.000 3.388 75 I HA -0.409 3.878 4.170 0.196 0.000 0.298 75 I C -0.093 176.076 176.117 0.086 0.000 1.238 75 I CA 0.879 62.260 61.300 0.135 0.000 1.376 75 I CB -1.232 36.828 38.000 0.100 0.000 1.470 75 I HN 0.409 8.691 8.210 0.120 0.000 0.547 76 S N 5.538 121.267 115.700 0.048 0.000 2.574 76 S HA -0.339 4.119 4.470 -0.020 0.000 0.302 76 S C -0.099 174.423 174.600 -0.131 0.000 1.270 76 S CA 0.663 58.803 58.200 -0.101 0.000 1.040 76 S CB 0.814 63.857 63.200 -0.261 0.000 0.767 76 S HN -0.653 7.792 8.310 0.102 -0.075 0.494 77 Y N 1.763 122.101 120.300 0.063 0.000 2.861 77 Y HA -0.213 4.364 4.550 0.045 0.000 0.344 77 Y C 0.217 176.145 175.900 0.046 0.000 1.272 77 Y CA -0.138 57.991 58.100 0.048 0.000 1.502 77 Y CB -0.090 38.392 38.460 0.037 0.000 1.333 77 Y HN 0.058 8.348 8.280 0.015 0.000 0.634 78 S N 0.929 116.738 115.700 0.181 0.000 2.699 78 S HA 0.019 4.511 4.470 0.038 0.000 0.251 78 S C -0.472 174.215 174.600 0.145 0.000 1.179 78 S CA 0.240 58.501 58.200 0.101 0.000 1.200 78 S CB -0.345 62.899 63.200 0.072 0.000 0.848 78 S HN 0.219 8.652 8.310 0.206 0.000 0.472 79 E N 0.673 121.043 120.200 0.284 0.000 2.364 79 E HA 0.131 4.567 4.350 0.143 0.000 0.203 79 E C -0.204 176.524 176.600 0.212 0.000 0.888 79 E CA 0.210 56.759 56.400 0.248 0.000 0.989 79 E CB 1.346 31.200 29.700 0.256 0.000 0.985 79 E HN -0.561 7.967 8.360 0.440 0.096 0.499 80 T N 2.648 117.347 114.554 0.242 0.000 2.834 80 T HA -0.103 4.354 4.350 0.178 0.000 0.298 80 T C 0.529 175.223 174.700 -0.010 0.000 0.966 80 T CA 0.168 62.343 62.100 0.125 0.000 1.141 80 T CB 0.842 69.746 68.868 0.060 0.000 0.905 80 T HN -0.526 7.875 8.240 0.269 0.000 0.535 81 K N 4.645 125.031 120.400 -0.023 0.000 2.304 81 K HA -0.358 3.939 4.320 -0.038 0.000 0.204 81 K C 0.318 176.841 176.600 -0.130 0.000 1.044 81 K CA 1.571 57.819 56.287 -0.065 0.000 0.932 81 K CB -0.369 32.090 32.500 -0.069 0.000 0.735 81 K HN 0.317 8.573 8.250 0.011 0.000 0.468 82 R N 0.966 121.335 120.500 -0.218 0.000 2.370 82 R HA -0.113 4.055 4.340 -0.288 0.000 0.309 82 R C -0.656 175.524 176.300 -0.200 0.000 1.059 82 R CA 0.283 56.197 56.100 -0.310 0.000 0.981 82 R CB 0.220 30.156 30.300 -0.606 0.000 0.972 82 R HN -0.792 7.292 8.270 -0.214 0.058 0.437 83 K N 3.525 123.842 120.400 -0.138 0.000 2.118 83 K HA 0.114 4.396 4.320 -0.063 0.000 0.254 83 K C -0.127 176.451 176.600 -0.036 0.000 0.961 83 K CA -0.865 55.381 56.287 -0.069 0.000 0.876 83 K CB 1.208 33.685 32.500 -0.039 0.000 1.077 83 K HN 0.232 8.396 8.250 -0.143 0.000 0.440 84 N N -3.594 115.114 118.700 0.013 0.000 2.780 84 N HA -0.379 4.420 4.740 0.099 0.000 0.248 84 N C -1.780 173.815 175.510 0.142 0.000 1.102 84 N CA 0.839 53.939 53.050 0.085 0.000 0.697 84 N CB -1.203 37.339 38.487 0.090 0.000 1.028 84 N HN 0.369 8.755 8.380 0.009 0.000 0.554 85 V N -1.807 118.150 119.914 0.070 0.000 2.459 85 V HA 0.292 4.556 4.120 0.043 -0.119 0.295 85 V C -1.289 174.882 176.094 0.129 0.000 1.029 85 V CA -1.846 60.470 62.300 0.026 0.000 0.874 85 V CB 1.439 33.170 31.823 -0.154 0.000 0.985 85 V HN -0.486 7.715 8.190 0.018 0.000 0.438 86 F N 6.425 126.430 119.950 0.091 0.000 2.450 86 F HA 0.363 5.002 4.527 0.061 -0.074 0.332 86 F C -2.545 173.339 175.800 0.141 0.000 1.093 86 F CA -3.086 54.975 58.000 0.103 0.000 1.003 86 F CB 1.515 40.587 39.000 0.120 0.000 1.151 86 F HN 0.835 8.879 8.300 -0.427 0.000 0.474 87 R N 2.116 122.723 120.500 0.179 0.000 2.265 87 R HA 0.209 4.557 4.340 0.013 0.000 0.319 87 R C -1.962 174.454 176.300 0.194 0.000 1.006 87 R CA -1.039 55.122 56.100 0.102 0.000 0.880 87 R CB 2.131 32.469 30.300 0.064 0.000 1.077 87 R HN 0.328 8.674 8.270 0.210 0.049 0.454 88 L N 7.342 128.689 121.223 0.206 0.000 2.341 88 L HA 0.634 5.269 4.340 0.225 -0.160 0.278 88 L C -2.389 174.573 176.870 0.154 0.000 1.005 88 L CA -1.211 53.779 54.840 0.250 0.000 0.818 88 L CB 3.850 46.165 42.059 0.425 0.000 1.259 88 L HN 0.103 8.413 8.230 0.133 0.000 0.418 89 T N 8.495 123.121 114.554 0.121 0.000 2.833 89 T HA 0.378 4.769 4.350 0.067 0.000 0.297 89 T C -1.062 173.683 174.700 0.075 0.000 1.015 89 T CA -0.324 61.823 62.100 0.078 0.000 0.963 89 T CB 1.582 70.483 68.868 0.055 0.000 0.955 89 T HN 0.431 8.632 8.240 0.127 0.115 0.449 90 T N 3.935 118.532 114.554 0.072 0.000 2.909 90 T HA 0.377 4.761 4.350 0.057 0.000 0.286 90 T C 0.661 175.383 174.700 0.036 0.000 1.002 90 T CA -2.203 59.931 62.100 0.057 0.000 1.074 90 T CB 1.445 70.349 68.868 0.059 0.000 0.984 90 T HN 0.493 8.779 8.240 0.076 0.000 0.495 91 S N 4.663 120.380 115.700 0.027 0.000 2.440 91 S HA -0.287 4.193 4.470 0.018 0.000 0.240 91 S C 0.495 175.103 174.600 0.014 0.000 1.014 91 S CA 2.530 60.740 58.200 0.018 0.000 0.980 91 S CB -0.209 62.998 63.200 0.012 0.000 0.775 91 S HN 0.553 8.880 8.310 0.028 0.000 0.499 92 D N 0.750 121.159 120.400 0.016 0.000 2.202 92 D HA 0.059 4.705 4.640 0.009 0.000 0.214 92 D C 0.380 176.689 176.300 0.015 0.000 0.967 92 D CA 1.391 55.398 54.000 0.013 0.000 0.871 92 D CB 1.207 42.014 40.800 0.011 0.000 1.020 92 D HN -0.207 8.127 8.370 0.020 0.049 0.474 93 C N -2.924 116.391 119.300 0.025 0.000 3.340 93 C HA 0.354 4.821 4.460 0.011 0.000 0.333 93 C C -2.401 172.608 174.990 0.032 0.000 1.464 93 C CA -2.506 56.527 59.018 0.024 0.000 1.337 93 C CB 3.651 31.412 27.740 0.035 0.000 1.740 93 C HN 0.413 8.662 8.230 0.032 0.000 0.450 94 E N -0.919 119.285 120.200 0.007 0.000 2.312 94 E HA 0.526 4.893 4.350 0.027 0.000 0.267 94 E C -1.044 175.511 176.600 -0.074 0.000 0.894 94 E CA -1.277 55.117 56.400 -0.011 0.000 0.773 94 E CB 3.447 33.129 29.700 -0.031 0.000 1.241 94 E HN 0.341 8.695 8.360 -0.010 0.000 0.432 95 C N -0.090 119.141 119.300 -0.114 0.000 3.284 95 C HA 0.645 4.951 4.460 -0.470 -0.128 0.348 95 C C -2.874 171.853 174.990 -0.439 0.000 1.448 95 C CA -2.066 56.738 59.018 -0.357 0.000 1.223 95 C CB 3.118 30.690 27.740 -0.280 0.000 1.588 95 C HN 0.814 9.017 8.230 -0.044 0.000 0.451 96 L N -2.724 118.037 121.223 -0.771 0.000 2.279 96 L HA 0.373 4.496 4.340 -0.361 0.000 0.262 96 L C -1.900 174.396 176.870 -0.957 0.000 1.019 96 L CA -1.145 53.322 54.840 -0.621 0.000 0.823 96 L CB 4.139 45.895 42.059 -0.505 0.000 1.358 96 L HN -0.242 7.283 8.230 -0.997 0.107 0.432 97 F N -3.027 116.703 119.950 -0.366 0.000 2.630 97 F HA 0.591 5.245 4.527 -0.202 -0.248 0.325 97 F C -1.790 173.539 175.800 -0.786 0.000 1.184 97 F CA -0.962 56.653 58.000 -0.641 0.000 1.011 97 F CB 3.706 42.010 39.000 -1.161 0.000 1.268 97 F HN 0.066 8.152 8.300 -0.356 0.000 0.480 98 Q N 2.575 122.312 119.800 -0.105 0.000 2.215 98 Q HA 0.326 4.591 4.340 -0.124 0.000 0.256 98 Q C -1.888 174.183 176.000 0.119 0.000 0.972 98 Q CA -1.818 53.940 55.803 -0.076 0.000 0.889 98 Q CB 3.909 32.526 28.738 -0.201 0.000 1.281 98 Q HN -0.113 8.216 8.270 0.098 0.000 0.456 99 A N 3.329 126.254 122.820 0.174 0.000 2.483 99 A HA 0.480 4.950 4.320 0.249 0.000 0.286 99 A C -1.844 175.833 177.584 0.154 0.000 1.207 99 A CA -1.111 51.069 52.037 0.238 0.000 0.764 99 A CB 2.071 21.276 19.000 0.341 0.000 1.341 99 A HN -0.162 8.054 8.150 0.110 0.000 0.428 100 E N -0.341 119.954 120.200 0.160 0.000 2.057 100 E HA -0.050 4.352 4.350 0.086 0.000 0.191 100 E C -0.646 176.006 176.600 0.087 0.000 0.959 100 E CA 0.735 57.201 56.400 0.109 0.000 0.828 100 E CB 1.018 30.785 29.700 0.113 0.000 0.800 100 E HN 0.352 8.831 8.360 0.198 0.000 0.460 101 D N -1.026 119.432 120.400 0.097 0.000 2.192 101 D HA 0.239 4.913 4.640 0.058 0.000 0.246 101 D C 0.086 176.434 176.300 0.080 0.000 1.042 101 D CA -0.570 53.474 54.000 0.073 0.000 0.847 101 D CB 1.713 42.549 40.800 0.061 0.000 1.186 101 D HN -0.264 8.177 8.370 0.120 0.000 0.461 102 R N 4.736 125.273 120.500 0.061 0.000 2.133 102 R HA -0.542 3.921 4.340 0.073 -0.079 0.245 102 R C 0.771 177.102 176.300 0.052 0.000 1.137 102 R CA 4.670 60.805 56.100 0.058 0.000 0.947 102 R CB 0.117 30.441 30.300 0.040 0.000 0.865 102 R HN 0.533 8.833 8.270 0.050 0.000 0.437 103 D N -3.732 116.691 120.400 0.038 0.000 2.149 103 D HA -0.295 4.352 4.640 0.012 0.000 0.194 103 D C 2.068 178.384 176.300 0.027 0.000 1.001 103 D CA 3.368 57.382 54.000 0.023 0.000 0.849 103 D CB -0.599 40.211 40.800 0.017 0.000 0.939 103 D HN 0.192 8.583 8.370 0.036 0.000 0.449 104 D N -0.678 119.758 120.400 0.060 0.000 2.097 104 D HA -0.230 4.436 4.640 0.042 0.000 0.197 104 D C 2.152 178.538 176.300 0.143 0.000 0.984 104 D CA 2.705 56.761 54.000 0.094 0.000 0.826 104 D CB -0.043 40.846 40.800 0.149 0.000 0.973 104 D HN -0.318 7.986 8.370 0.068 0.106 0.460 105 M N 1.398 121.092 119.600 0.156 0.000 2.082 105 M HA -0.509 4.123 4.480 0.253 0.000 0.258 105 M C 1.937 178.219 176.300 -0.031 0.000 1.071 105 M CA 4.305 59.690 55.300 0.142 0.000 1.103 105 M CB 0.083 32.789 32.600 0.176 0.000 1.307 105 M HN -0.232 8.072 8.290 0.140 0.070 0.409 106 L N -2.909 118.302 121.223 -0.019 0.000 2.021 106 L HA -0.517 3.777 4.340 -0.076 0.000 0.215 106 L C 1.643 178.459 176.870 -0.091 0.000 1.074 106 L CA 2.840 57.645 54.840 -0.058 0.000 0.760 106 L CB -0.724 41.319 42.059 -0.026 0.000 0.889 106 L HN -0.043 8.199 8.230 0.020 0.000 0.433 107 A N -1.143 121.626 122.820 -0.086 0.000 1.884 107 A HA -0.376 3.860 4.320 -0.138 0.000 0.219 107 A C 1.465 178.926 177.584 -0.206 0.000 1.197 107 A CA 3.550 55.493 52.037 -0.156 0.000 0.637 107 A CB -0.935 17.946 19.000 -0.198 0.000 0.827 107 A HN -0.534 7.583 8.150 -0.050 0.003 0.450 108 W N -1.755 119.393 121.300 -0.254 0.000 2.329 108 W HA -0.445 4.077 4.660 -0.230 0.000 0.324 108 W C 2.173 178.452 176.519 -0.400 0.000 1.222 108 W CA 3.533 60.671 57.345 -0.345 0.000 1.270 108 W CB -0.134 29.031 29.460 -0.491 0.000 1.167 108 W HN -0.804 7.362 8.180 -0.025 0.000 0.467 109 I N -2.356 118.028 120.570 -0.310 0.000 2.147 109 I HA -0.812 3.210 4.170 -0.246 0.000 0.245 109 I C 1.975 178.036 176.117 -0.092 0.000 1.059 109 I CA 4.501 65.656 61.300 -0.242 0.000 1.320 109 I CB -0.466 37.404 38.000 -0.217 0.000 1.021 109 I HN -0.371 7.555 8.210 -0.474 0.000 0.415 110 K N -0.759 119.585 120.400 -0.092 0.000 1.965 110 K HA -0.377 3.916 4.320 -0.045 0.000 0.214 110 K C 2.092 178.655 176.600 -0.062 0.000 1.046 110 K CA 3.956 60.204 56.287 -0.066 0.000 0.944 110 K CB -0.074 32.381 32.500 -0.075 0.000 0.726 110 K HN -0.157 8.022 8.250 -0.115 0.002 0.441 111 T N 1.944 116.438 114.554 -0.099 0.000 2.594 111 T HA -0.435 3.853 4.350 -0.103 0.000 0.266 111 T C 2.155 176.831 174.700 -0.041 0.000 1.070 111 T CA 5.477 67.513 62.100 -0.106 0.000 1.166 111 T CB -0.210 68.529 68.868 -0.214 0.000 0.862 111 T HN -0.165 7.994 8.240 -0.134 0.000 0.436 112 I N 0.821 121.396 120.570 0.008 0.000 2.090 112 I HA -0.680 3.515 4.170 0.042 0.000 0.236 112 I C 1.577 177.712 176.117 0.029 0.000 1.064 112 I CA 4.642 65.967 61.300 0.043 0.000 1.324 112 I CB -0.458 37.590 38.000 0.080 0.000 1.044 112 I HN 0.014 8.236 8.210 0.021 0.000 0.399 113 Q N -1.098 118.716 119.800 0.023 0.000 2.242 113 Q HA -0.439 3.924 4.340 0.038 0.000 0.211 113 Q C 3.156 179.167 176.000 0.018 0.000 0.992 113 Q CA 3.098 58.915 55.803 0.024 0.000 0.889 113 Q CB -0.413 28.333 28.738 0.014 0.000 0.913 113 Q HN -0.091 8.187 8.270 0.015 0.000 0.422 114 E N -2.698 117.505 120.200 0.005 0.000 2.107 114 E HA -0.231 4.123 4.350 0.006 0.000 0.191 114 E C 1.327 177.940 176.600 0.022 0.000 0.982 114 E CA 2.005 58.408 56.400 0.004 0.000 0.809 114 E CB -0.213 29.478 29.700 -0.016 0.000 0.756 114 E HN 0.152 8.370 8.360 -0.005 0.139 0.459 115 S N -1.407 114.310 115.700 0.028 0.000 2.345 115 S HA -0.199 4.312 4.470 0.068 0.000 0.220 115 S C 1.971 176.633 174.600 0.103 0.000 1.031 115 S CA 2.903 61.142 58.200 0.065 0.000 0.996 115 S CB 0.349 63.574 63.200 0.042 0.000 0.882 115 S HN -0.038 8.173 8.310 0.016 0.108 0.445 116 S N 0.836 116.581 115.700 0.074 0.000 2.353 116 S HA -0.290 4.303 4.470 0.071 -0.080 0.222 116 S C 0.847 175.473 174.600 0.043 0.000 1.035 116 S CA 2.096 60.333 58.200 0.062 0.000 1.025 116 S CB 0.274 63.505 63.200 0.052 0.000 0.902 116 S HN -0.317 8.029 8.310 0.059 0.000 0.440 117 N N 1.613 120.334 118.700 0.036 0.000 2.273 117 N HA -0.230 4.523 4.740 0.021 0.000 0.227 117 N C 0.235 175.759 175.510 0.024 0.000 1.292 117 N CA 0.498 53.564 53.050 0.025 0.000 0.875 117 N CB 0.634 39.134 38.487 0.021 0.000 1.105 117 N HN -0.704 7.698 8.380 0.037 0.000 0.434 118 L N -0.099 121.133 121.223 0.015 0.000 2.584 118 L HA -0.138 4.206 4.340 0.006 0.000 0.272 118 L C 0.462 177.342 176.870 0.017 0.000 1.195 118 L CA 1.015 55.861 54.840 0.011 0.000 0.920 118 L CB 0.224 42.287 42.059 0.006 0.000 1.173 118 L HN 0.179 8.417 8.230 0.013 0.000 0.489 119 N N 2.393 121.106 118.700 0.022 0.000 2.623 119 N HA -0.049 4.708 4.740 0.028 0.000 0.263 119 N C 0.165 175.686 175.510 0.019 0.000 1.218 119 N CA -0.333 52.735 53.050 0.029 0.000 0.949 119 N CB -0.810 37.709 38.487 0.053 0.000 1.270 119 N HN 0.397 8.788 8.380 0.018 0.000 0.507 120 S N 1.532 117.240 115.700 0.012 0.000 2.815 120 S HA 0.067 4.542 4.470 0.009 0.000 0.254 120 S C 0.160 174.764 174.600 0.007 0.000 1.197 120 S CA -1.283 56.922 58.200 0.008 0.000 1.216 120 S CB -1.057 62.146 63.200 0.005 0.000 0.871 120 S HN -0.376 7.826 8.310 0.011 0.114 0.473 121 G N 1.324 110.129 108.800 0.008 0.000 2.634 121 G HA2 0.104 4.066 3.960 0.003 0.000 0.255 121 G HA3 0.104 4.066 3.960 0.005 0.000 0.255 121 G C -1.948 172.954 174.900 0.004 0.000 1.205 121 G CA -1.412 43.691 45.100 0.005 0.000 0.884 121 G HN -0.837 7.353 8.290 0.011 0.107 0.549 122 P HA 0.024 4.445 4.420 0.001 0.000 0.266 122 P C -1.026 176.275 177.300 0.001 0.000 1.419 122 P CA 0.146 63.246 63.100 0.001 0.000 1.112 122 P CB -0.866 30.834 31.700 -0.001 0.000 1.438 123 S N 3.739 119.441 115.700 0.002 0.000 2.481 123 S HA 0.097 4.568 4.470 0.001 0.000 0.243 123 S C -0.773 173.828 174.600 0.002 0.000 1.152 123 S CA -0.655 57.546 58.200 0.003 0.000 1.168 123 S CB 0.339 63.542 63.200 0.005 0.000 0.835 123 S HN -0.060 8.251 8.310 0.003 0.000 0.474 124 S N 0.322 116.022 115.700 0.001 0.000 2.532 124 S HA 0.312 4.783 4.470 0.001 0.000 0.301 124 S C -0.629 173.971 174.600 -0.000 0.000 1.083 124 S CA -0.293 57.907 58.200 0.001 0.000 1.025 124 S CB 1.272 64.472 63.200 0.001 0.000 1.056 124 S HN -0.475 7.754 8.310 0.001 0.082 0.494 125 G N 0.000 108.800 108.800 -0.000 0.000 5.446 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 125 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 125 G HN 0.000 8.290 8.290 0.000 0.000 0.925