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 2l5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKTILSIAG KPGLYKLISQ GKNMLIVETV DAAKKRVPAY AHDKVISLAD DATA SEQUENCE IAMYTDAEEV PLSEVLEAVK KKENGAVASI NYKKASADEL HAYFAEVLPN DATA SEQUENCE YDRDRVHNGD IKKLISWYNI LVNNGITEFV EAPALEHHHH 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 0.024 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 1.552 122.772 121.223 -0.006 0.000 2.454 2 L HA -0.061 4.263 4.340 -0.027 0.000 0.284 2 L C -0.814 176.040 176.870 -0.028 0.000 1.139 2 L CA 1.056 55.882 54.840 -0.023 0.000 0.911 2 L CB -0.830 41.209 42.059 -0.032 0.000 1.262 2 L HN 0.217 8.444 8.230 -0.005 0.000 0.453 3 K N 1.241 121.623 120.400 -0.030 0.000 2.765 3 K HA 0.112 4.412 4.320 -0.033 0.000 0.168 3 K C 0.691 177.271 176.600 -0.034 0.000 1.849 3 K CA 0.854 57.123 56.287 -0.029 0.000 1.350 3 K CB 2.047 34.536 32.500 -0.018 0.000 2.021 3 K HN 0.285 8.517 8.250 -0.030 0.000 0.603 4 T N -3.059 111.478 114.554 -0.029 0.000 3.009 4 T HA 0.057 4.393 4.350 -0.023 0.000 0.258 4 T C -0.270 174.409 174.700 -0.035 0.000 1.063 4 T CA 1.126 63.211 62.100 -0.025 0.000 1.139 4 T CB 1.165 70.026 68.868 -0.011 0.000 0.890 4 T HN -0.446 7.780 8.240 -0.025 0.000 0.471 5 I N 2.552 123.088 120.570 -0.056 0.000 2.379 5 I HA 0.411 4.752 4.170 -0.067 -0.211 0.290 5 I C -1.234 174.801 176.117 -0.136 0.000 1.063 5 I CA -1.220 60.025 61.300 -0.092 0.000 1.351 5 I CB -1.123 36.807 38.000 -0.117 0.000 1.410 5 I HN -0.243 7.935 8.210 -0.053 0.000 0.505 6 L N 9.306 130.457 121.223 -0.120 0.000 2.295 6 L HA 0.293 4.528 4.340 -0.176 0.000 0.285 6 L C -0.797 175.903 176.870 -0.284 0.000 1.035 6 L CA -1.847 52.904 54.840 -0.149 0.000 0.806 6 L CB 0.777 42.812 42.059 -0.041 0.000 1.214 6 L HN 0.776 8.861 8.230 -0.065 0.106 0.426 7 S N 3.224 118.643 115.700 -0.469 0.000 2.457 7 S HA 0.328 4.176 4.470 -1.036 0.000 0.289 7 S C -0.926 173.404 174.600 -0.449 0.000 1.163 7 S CA -1.290 56.352 58.200 -0.930 0.000 1.078 7 S CB 1.038 63.213 63.200 -1.708 0.000 0.987 7 S HN 0.587 8.717 8.310 -0.386 -0.052 0.482 8 I N 3.965 124.417 120.570 -0.197 0.000 2.382 8 I HA 0.559 4.998 4.170 0.111 -0.202 0.286 8 I C 0.181 176.545 176.117 0.412 0.000 1.002 8 I CA -2.323 59.059 61.300 0.138 0.000 1.135 8 I CB 0.511 38.580 38.000 0.115 0.000 1.288 8 I HN 0.470 8.456 8.210 -0.373 0.000 0.448 9 A N 6.267 129.284 122.820 0.328 0.000 2.460 9 A HA 0.300 4.786 4.320 0.277 0.000 0.258 9 A C -0.712 176.955 177.584 0.138 0.000 1.300 9 A CA -0.449 51.742 52.037 0.257 0.000 0.913 9 A CB 0.421 19.551 19.000 0.217 0.000 1.031 9 A HN 0.562 8.853 8.150 0.234 0.000 0.512 10 G N -0.109 108.778 108.800 0.145 0.000 3.227 10 G HA2 0.214 4.228 3.960 0.090 0.000 0.171 10 G HA3 0.214 4.581 3.960 0.119 -0.336 0.171 10 G C -0.741 174.226 174.900 0.110 0.000 1.463 10 G CA -0.635 44.533 45.100 0.113 0.000 1.016 10 G HN -0.657 7.651 8.290 0.174 0.086 0.594 11 K N 0.644 121.111 120.400 0.112 0.000 2.007 11 K HA 0.160 4.533 4.320 0.087 0.000 0.206 11 K C -0.944 175.714 176.600 0.096 0.000 1.047 11 K CA 1.796 58.143 56.287 0.100 0.000 0.937 11 K CB -0.751 31.808 32.500 0.099 0.000 0.718 11 K HN -0.013 8.679 8.250 0.123 -0.369 0.438 12 P HA 0.086 4.518 4.420 0.020 0.000 0.329 12 P C -0.782 176.529 177.300 0.019 0.000 1.319 12 P CA -0.329 62.792 63.100 0.036 0.000 0.742 12 P CB 0.536 32.260 31.700 0.040 0.000 1.564 13 G N -3.797 104.935 108.800 -0.113 0.000 2.522 13 G HA2 0.214 4.277 3.960 0.171 0.000 0.177 13 G HA3 0.214 4.177 3.960 0.004 0.000 0.177 13 G C -2.036 172.795 174.900 -0.115 0.000 1.298 13 G CA 0.257 45.357 45.100 0.001 0.000 0.670 13 G HN -0.055 8.034 8.290 -0.335 0.000 0.664 14 L N -0.519 120.521 121.223 -0.305 0.000 2.422 14 L HA 0.945 5.272 4.340 -0.319 -0.178 0.264 14 L C -1.665 174.947 176.870 -0.431 0.000 0.984 14 L CA -1.223 53.423 54.840 -0.323 0.000 0.819 14 L CB 4.295 46.225 42.059 -0.216 0.000 1.330 14 L HN -0.667 7.352 8.230 -0.352 0.000 0.410 15 Y N -0.058 120.182 120.300 -0.100 0.000 2.605 15 Y HA 0.657 5.342 4.550 -0.053 -0.167 0.343 15 Y C -0.931 174.921 175.900 -0.079 0.000 1.036 15 Y CA -2.110 55.946 58.100 -0.074 0.000 1.065 15 Y CB 5.075 43.493 38.460 -0.070 0.000 1.288 15 Y HN 0.616 8.850 8.280 -0.078 0.000 0.481 16 K N 0.752 121.242 120.400 0.149 0.000 2.394 16 K HA 0.650 5.253 4.320 0.024 -0.269 0.260 16 K C -1.170 175.443 176.600 0.020 0.000 0.967 16 K CA -1.383 54.934 56.287 0.051 0.000 0.855 16 K CB 2.234 34.756 32.500 0.035 0.000 1.101 16 K HN 0.318 8.699 8.250 0.219 0.000 0.433 17 L N 5.876 127.094 121.223 -0.008 0.000 2.313 17 L HA 0.022 4.455 4.340 -0.058 -0.127 0.282 17 L C -0.860 175.992 176.870 -0.031 0.000 1.092 17 L CA 0.477 55.294 54.840 -0.037 0.000 0.831 17 L CB 0.858 42.890 42.059 -0.045 0.000 1.159 17 L HN -0.105 8.120 8.230 -0.008 0.000 0.442 18 I N 8.084 128.631 120.570 -0.039 0.000 2.685 18 I HA -0.019 4.138 4.170 -0.022 0.000 0.251 18 I C -0.243 175.854 176.117 -0.033 0.000 1.102 18 I CA 1.595 62.877 61.300 -0.031 0.000 1.442 18 I CB 1.103 39.086 38.000 -0.029 0.000 1.194 18 I HN 0.781 8.959 8.210 -0.054 0.000 0.448 19 S N -3.053 112.621 115.700 -0.045 0.000 2.550 19 S HA 0.263 4.713 4.470 -0.034 0.000 0.270 19 S C -2.065 172.504 174.600 -0.052 0.000 1.145 19 S CA -0.541 57.634 58.200 -0.041 0.000 0.852 19 S CB 2.274 65.453 63.200 -0.035 0.000 1.119 19 S HN -0.641 7.635 8.310 -0.057 0.000 0.465 20 Q N 1.885 121.660 119.800 -0.042 0.000 2.271 20 Q HA 0.471 4.776 4.340 -0.059 0.000 0.258 20 Q C -0.603 175.375 176.000 -0.036 0.000 0.936 20 Q CA -0.665 55.112 55.803 -0.044 0.000 0.909 20 Q CB 2.258 30.976 28.738 -0.033 0.000 1.253 20 Q HN 0.374 8.624 8.270 -0.033 0.000 0.440 21 G N 1.806 110.582 108.800 -0.039 0.000 2.630 21 G HA2 0.191 4.140 3.960 -0.019 0.000 0.296 21 G HA3 0.191 4.173 3.960 -0.028 -0.038 0.296 21 G C -0.898 173.996 174.900 -0.011 0.000 1.285 21 G CA -0.510 44.575 45.100 -0.025 0.000 0.958 21 G HN -0.045 8.213 8.290 -0.053 0.000 0.479 22 K N 0.555 120.955 120.400 0.000 0.000 3.001 22 K HA 0.121 4.449 4.320 0.013 0.000 0.257 22 K C -1.125 175.491 176.600 0.027 0.000 1.290 22 K CA -0.434 55.860 56.287 0.012 0.000 1.252 22 K CB -1.618 30.888 32.500 0.009 0.000 1.656 22 K HN 0.169 8.418 8.250 -0.001 0.000 0.351 23 N N -1.088 117.637 118.700 0.042 0.000 2.454 23 N HA -0.114 4.682 4.740 0.094 0.000 0.321 23 N C -2.356 173.242 175.510 0.146 0.000 0.690 23 N CA 1.128 54.231 53.050 0.090 0.000 0.556 23 N CB 1.155 39.688 38.487 0.077 0.000 2.430 23 N HN -0.333 7.982 8.380 0.027 0.081 1.189 24 M N -4.154 115.459 119.600 0.021 0.000 2.413 24 M HA 0.508 5.022 4.480 -0.229 -0.172 0.287 24 M C -2.244 173.954 176.300 -0.170 0.000 1.186 24 M CA -0.935 54.273 55.300 -0.155 0.000 0.927 24 M CB 3.450 35.916 32.600 -0.223 0.000 1.715 24 M HN -0.795 7.496 8.290 0.001 0.000 0.478 25 L N 0.018 121.093 121.223 -0.247 0.000 2.312 25 L HA 0.378 4.637 4.340 -0.134 0.000 0.281 25 L C -0.300 176.432 176.870 -0.229 0.000 1.070 25 L CA -1.788 52.934 54.840 -0.196 0.000 0.805 25 L CB 0.659 42.608 42.059 -0.183 0.000 1.174 25 L HN 0.661 8.567 8.230 -0.350 0.114 0.434 26 I N 5.192 125.667 120.570 -0.158 0.000 2.308 26 I HA 0.015 4.084 4.170 -0.168 0.000 0.293 26 I C -0.979 175.053 176.117 -0.142 0.000 1.078 26 I CA -1.043 60.172 61.300 -0.143 0.000 1.292 26 I CB -2.004 35.942 38.000 -0.089 0.000 1.423 26 I HN 0.525 8.662 8.210 -0.122 0.000 0.493 27 V N 2.505 122.305 119.914 -0.189 0.000 3.126 27 V HA 1.080 5.337 4.120 -0.089 -0.190 0.314 27 V C -1.814 174.241 176.094 -0.065 0.000 1.138 27 V CA -3.929 58.276 62.300 -0.158 0.000 1.034 27 V CB 3.850 35.475 31.823 -0.331 0.000 1.075 27 V HN 0.144 8.196 8.190 -0.229 0.000 0.442 28 E N 0.442 120.676 120.200 0.057 0.000 2.199 28 E HA 0.803 5.408 4.350 0.084 -0.204 0.269 28 E C -0.127 176.633 176.600 0.267 0.000 0.899 28 E CA -2.975 53.494 56.400 0.115 0.000 0.772 28 E CB 3.852 33.590 29.700 0.063 0.000 1.155 28 E HN 0.151 8.553 8.360 0.070 0.000 0.408 29 T N 4.809 119.506 114.554 0.240 0.000 2.853 29 T HA -0.026 4.361 4.350 0.062 0.000 0.298 29 T C 0.360 175.080 174.700 0.034 0.000 0.978 29 T CA 0.028 62.203 62.100 0.126 0.000 1.152 29 T CB 0.212 69.130 68.868 0.083 0.000 0.914 29 T HN 0.311 8.662 8.240 0.185 0.000 0.539 30 V N 6.001 125.895 119.914 -0.034 0.000 2.326 30 V HA -0.110 4.013 4.120 0.006 0.000 0.249 30 V C -0.588 175.493 176.094 -0.023 0.000 1.114 30 V CA -0.160 62.127 62.300 -0.022 0.000 1.028 30 V CB -2.255 29.545 31.823 -0.038 0.000 1.170 30 V HN -0.272 7.848 8.190 -0.116 0.000 0.494 31 D N 5.851 126.251 120.400 -0.000 0.000 2.768 31 D HA 0.194 4.834 4.640 -0.000 0.000 0.327 31 D C -0.368 175.940 176.300 0.012 0.000 1.302 31 D CA -1.456 52.545 54.000 0.003 0.000 0.897 31 D CB 2.394 43.195 40.800 0.001 0.000 1.420 31 D HN -0.694 7.682 8.370 0.010 0.000 0.494 32 A N 0.132 122.959 122.820 0.013 0.000 2.016 32 A HA 0.021 4.350 4.320 0.015 0.000 0.217 32 A C 0.279 177.872 177.584 0.015 0.000 1.162 32 A CA 2.075 54.121 52.037 0.014 0.000 0.662 32 A CB 0.193 19.200 19.000 0.012 0.000 0.812 32 A HN 0.387 8.543 8.150 0.011 0.000 0.450 33 A N -2.345 120.486 122.820 0.017 0.000 1.874 33 A HA -0.114 4.217 4.320 0.017 0.000 0.214 33 A C -0.621 176.977 177.584 0.023 0.000 1.189 33 A CA 0.387 52.436 52.037 0.020 0.000 0.615 33 A CB 0.444 19.457 19.000 0.022 0.000 0.830 33 A HN -0.631 7.820 8.150 0.016 -0.291 0.443 34 K N -3.472 116.945 120.400 0.027 0.000 3.939 34 K HA -0.417 4.175 4.320 0.041 -0.247 0.281 34 K C -0.945 175.676 176.600 0.037 0.000 0.981 34 K CA 0.253 56.560 56.287 0.034 0.000 0.833 34 K CB -2.905 29.611 32.500 0.027 0.000 1.501 34 K HN 0.072 8.337 8.250 0.026 0.000 0.445 35 K N -1.043 119.385 120.400 0.047 0.000 2.087 35 K HA 0.220 4.558 4.320 0.030 0.000 0.255 35 K C -0.676 175.951 176.600 0.044 0.000 0.988 35 K CA -1.099 55.214 56.287 0.042 0.000 0.915 35 K CB 1.449 33.975 32.500 0.044 0.000 1.043 35 K HN -0.235 8.048 8.250 0.056 0.000 0.457 36 R N 2.088 122.601 120.500 0.020 0.000 2.216 36 R HA 0.351 4.866 4.340 -0.004 -0.177 0.332 36 R C -0.394 175.894 176.300 -0.020 0.000 1.056 36 R CA -0.259 55.839 56.100 -0.004 0.000 0.901 36 R CB 0.039 30.329 30.300 -0.016 0.000 1.039 36 R HN 0.222 8.502 8.270 0.017 0.000 0.456 37 V N 6.855 126.735 119.914 -0.057 0.000 2.555 37 V HA 0.437 4.526 4.120 -0.051 0.000 0.302 37 V C -2.115 173.837 176.094 -0.237 0.000 1.038 37 V CA -4.146 58.094 62.300 -0.100 0.000 0.887 37 V CB 2.618 34.414 31.823 -0.045 0.000 0.991 37 V HN 0.486 8.635 8.190 -0.068 0.000 0.434 38 P HA 0.236 4.563 4.420 -0.409 -0.152 0.276 38 P C -1.535 175.315 177.300 -0.751 0.000 1.264 38 P CA -0.727 62.098 63.100 -0.458 0.000 0.769 38 P CB -0.461 31.016 31.700 -0.372 0.000 0.840 39 A N 6.183 128.569 122.820 -0.724 0.000 2.310 39 A HA 0.344 4.328 4.320 -0.560 0.000 0.299 39 A C -1.751 175.422 177.584 -0.684 0.000 1.147 39 A CA -0.614 51.038 52.037 -0.642 0.000 0.818 39 A CB 2.168 20.862 19.000 -0.511 0.000 1.096 39 A HN 0.684 8.384 8.150 -0.573 0.105 0.495 40 Y N 0.041 120.311 120.300 -0.051 0.000 2.391 40 Y HA 0.114 4.654 4.550 -0.016 0.000 0.341 40 Y C -0.369 175.555 175.900 0.040 0.000 0.965 40 Y CA -1.083 57.015 58.100 -0.003 0.000 1.067 40 Y CB 3.324 41.788 38.460 0.008 0.000 1.199 40 Y HN 0.155 8.396 8.280 -0.066 0.000 0.450 41 A N 6.646 129.577 122.820 0.184 0.000 2.990 41 A HA 0.031 4.415 4.320 0.106 0.000 0.282 41 A C -0.755 176.949 177.584 0.200 0.000 1.688 41 A CA 0.637 52.756 52.037 0.137 0.000 1.391 41 A CB -1.628 17.423 19.000 0.084 0.000 1.112 41 A HN 0.536 8.796 8.150 0.183 0.000 0.588 42 H N 1.238 120.361 119.070 0.089 0.000 3.090 42 H HA 0.074 4.664 4.556 0.056 0.000 0.206 42 H C -0.597 174.777 175.328 0.077 0.000 0.936 42 H CA 0.916 57.007 56.048 0.072 0.000 0.937 42 H CB 2.175 31.974 29.762 0.061 0.000 1.091 42 H HN -0.055 8.318 8.280 0.224 0.042 0.605 43 D N 0.674 121.184 120.400 0.183 0.000 2.676 43 D HA 0.066 4.782 4.640 0.127 0.000 0.239 43 D C -1.177 175.188 176.300 0.107 0.000 1.213 43 D CA -0.478 53.610 54.000 0.147 0.000 0.835 43 D CB -0.380 40.538 40.800 0.196 0.000 1.009 43 D HN -0.551 7.955 8.370 0.227 0.000 0.479 44 K N -2.969 117.465 120.400 0.056 0.000 3.619 44 K HA -0.363 3.975 4.320 0.030 0.000 0.275 44 K C -2.114 174.535 176.600 0.082 0.000 0.993 44 K CA 0.165 56.488 56.287 0.060 0.000 0.787 44 K CB -1.629 30.917 32.500 0.076 0.000 1.431 44 K HN -0.439 7.697 8.250 0.010 0.120 0.451 45 V N -1.034 118.918 119.914 0.064 0.000 2.356 45 V HA -0.106 4.049 4.120 0.058 0.000 0.258 45 V C -0.350 175.753 176.094 0.014 0.000 1.065 45 V CA -0.391 61.937 62.300 0.047 0.000 0.935 45 V CB -0.280 31.569 31.823 0.043 0.000 1.061 45 V HN -0.254 7.970 8.190 0.056 0.000 0.484 46 I N 8.629 129.190 120.570 -0.014 0.000 2.693 46 I HA 0.249 4.408 4.170 -0.019 0.000 0.303 46 I C -0.582 175.469 176.117 -0.110 0.000 1.025 46 I CA -2.916 58.360 61.300 -0.041 0.000 1.086 46 I CB 2.934 40.927 38.000 -0.011 0.000 1.268 46 I HN 0.421 8.617 8.210 -0.023 0.000 0.440 47 S N 2.376 118.019 115.700 -0.096 0.000 2.523 47 S HA 0.031 4.422 4.470 -0.132 0.000 0.275 47 S C 0.329 174.818 174.600 -0.185 0.000 1.281 47 S CA 0.260 58.386 58.200 -0.123 0.000 1.050 47 S CB 0.371 63.526 63.200 -0.074 0.000 0.937 47 S HN 0.237 8.511 8.310 -0.061 0.000 0.492 48 L N 5.953 127.023 121.223 -0.255 0.000 2.376 48 L HA -0.116 4.026 4.340 -0.330 0.000 0.219 48 L C 0.099 176.878 176.870 -0.152 0.000 1.133 48 L CA 0.547 55.217 54.840 -0.282 0.000 0.816 48 L CB 0.008 41.855 42.059 -0.355 0.000 0.933 48 L HN -0.183 7.898 8.230 -0.249 0.000 0.449 49 A N -3.021 119.732 122.820 -0.112 0.000 2.019 49 A HA -0.255 4.029 4.320 -0.061 0.000 0.219 49 A C 0.329 177.882 177.584 -0.052 0.000 1.164 49 A CA 2.264 54.260 52.037 -0.068 0.000 0.644 49 A CB -0.253 18.715 19.000 -0.053 0.000 0.805 49 A HN 0.020 8.070 8.150 -0.122 0.028 0.449 50 D N -3.500 116.866 120.400 -0.057 0.000 2.277 50 D HA -0.030 4.601 4.640 -0.015 0.000 0.209 50 D C -0.002 176.281 176.300 -0.028 0.000 0.970 50 D CA 0.466 54.449 54.000 -0.029 0.000 0.874 50 D CB 1.247 42.035 40.800 -0.020 0.000 0.982 50 D HN -0.618 7.514 8.370 -0.081 0.189 0.504 51 I N 0.833 121.376 120.570 -0.044 0.000 2.581 51 I HA -0.144 4.029 4.170 0.006 0.000 0.285 51 I C -1.413 174.672 176.117 -0.053 0.000 1.129 51 I CA -0.390 60.901 61.300 -0.015 0.000 1.397 51 I CB -2.247 35.779 38.000 0.044 0.000 1.399 51 I HN -0.740 7.323 8.210 -0.076 0.102 0.537 52 A N 7.293 130.050 122.820 -0.105 0.000 2.594 52 A HA 0.432 4.806 4.320 -0.158 -0.149 0.291 52 A C -1.810 175.576 177.584 -0.329 0.000 1.105 52 A CA -0.938 50.966 52.037 -0.222 0.000 0.694 52 A CB 3.988 22.808 19.000 -0.300 0.000 1.291 52 A HN -0.083 8.018 8.150 -0.083 0.000 0.410 53 M N 0.027 119.400 119.600 -0.378 0.000 2.327 53 M HA 0.373 4.671 4.480 -0.304 0.000 0.298 53 M C -1.750 174.341 176.300 -0.350 0.000 1.065 53 M CA -0.299 54.814 55.300 -0.311 0.000 0.916 53 M CB 4.556 37.080 32.600 -0.127 0.000 1.630 53 M HN 0.641 8.736 8.290 -0.326 0.000 0.442 54 Y N 1.807 122.139 120.300 0.052 0.000 2.341 54 Y HA 0.167 4.753 4.550 0.061 0.000 0.340 54 Y C -0.649 175.296 175.900 0.074 0.000 0.997 54 Y CA -0.384 57.751 58.100 0.057 0.000 1.149 54 Y CB 0.553 39.037 38.460 0.040 0.000 1.171 54 Y HN 0.345 8.626 8.280 0.001 0.000 0.494 55 T N 0.907 115.580 114.554 0.199 0.000 2.718 55 T HA 0.597 5.291 4.350 0.177 -0.238 0.267 55 T C 0.176 174.957 174.700 0.135 0.000 0.957 55 T CA -3.504 58.702 62.100 0.175 0.000 1.025 55 T CB 2.742 71.734 68.868 0.206 0.000 1.355 55 T HN -0.362 7.991 8.240 0.188 0.000 0.572 56 D N 1.172 121.638 120.400 0.111 0.000 2.182 56 D HA -0.189 4.488 4.640 0.061 0.000 0.201 56 D C 0.127 176.470 176.300 0.072 0.000 0.986 56 D CA 2.258 56.303 54.000 0.074 0.000 0.847 56 D CB 0.632 41.466 40.800 0.056 0.000 0.942 56 D HN -0.159 8.288 8.370 0.128 0.000 0.467 57 A N -0.644 122.226 122.820 0.084 0.000 2.372 57 A HA -0.021 4.336 4.320 0.062 0.000 0.271 57 A C 0.193 177.832 177.584 0.091 0.000 1.470 57 A CA -0.282 51.801 52.037 0.077 0.000 0.827 57 A CB 0.189 19.235 19.000 0.075 0.000 1.405 57 A HN -0.425 7.770 8.150 0.098 0.014 0.536 58 E N -1.221 119.031 120.200 0.087 0.000 2.569 58 E HA -0.122 4.290 4.350 0.103 0.000 0.258 58 E C 0.248 176.922 176.600 0.123 0.000 1.390 58 E CA -0.011 56.450 56.400 0.100 0.000 1.049 58 E CB 0.439 30.191 29.700 0.086 0.000 1.009 58 E HN 0.007 8.412 8.360 0.076 0.000 0.580 59 E N -1.001 119.285 120.200 0.143 0.000 2.217 59 E HA -0.118 4.307 4.350 0.125 0.000 0.279 59 E C -0.596 176.015 176.600 0.017 0.000 1.068 59 E CA 0.213 56.685 56.400 0.121 0.000 0.882 59 E CB -0.078 29.766 29.700 0.241 0.000 1.039 59 E HN 0.163 8.607 8.360 0.140 0.000 0.418 60 V N 5.279 125.168 119.914 -0.041 0.000 2.384 60 V HA 0.396 4.520 4.120 0.007 0.000 0.287 60 V C -1.788 174.258 176.094 -0.081 0.000 1.020 60 V CA -3.314 58.975 62.300 -0.019 0.000 0.850 60 V CB 1.145 32.994 31.823 0.044 0.000 0.987 60 V HN 0.178 8.317 8.190 -0.085 0.000 0.436 61 P HA 0.004 4.365 4.420 -0.099 0.000 0.269 61 P C 0.215 177.485 177.300 -0.049 0.000 1.217 61 P CA -0.200 62.856 63.100 -0.074 0.000 0.783 61 P CB 0.643 32.307 31.700 -0.060 0.000 0.898 62 L N 1.371 122.569 121.223 -0.042 0.000 2.191 62 L HA -0.289 4.042 4.340 -0.016 0.000 0.212 62 L C 1.559 178.427 176.870 -0.004 0.000 1.103 62 L CA 2.670 57.501 54.840 -0.014 0.000 0.769 62 L CB 0.026 42.100 42.059 0.025 0.000 0.908 62 L HN 0.100 8.300 8.230 -0.051 0.000 0.438 63 S N -1.810 113.881 115.700 -0.014 0.000 2.382 63 S HA -0.332 4.142 4.470 0.007 0.000 0.228 63 S C 2.041 176.675 174.600 0.056 0.000 1.027 63 S CA 3.959 62.170 58.200 0.018 0.000 0.991 63 S CB -0.470 62.741 63.200 0.019 0.000 0.823 63 S HN 0.336 8.603 8.310 -0.030 0.025 0.469 64 E N 0.247 120.438 120.200 -0.016 0.000 2.170 64 E HA -0.063 4.251 4.350 -0.061 0.000 0.191 64 E C 2.181 178.839 176.600 0.097 0.000 0.981 64 E CA 1.667 58.044 56.400 -0.038 0.000 0.830 64 E CB -0.088 29.511 29.700 -0.169 0.000 0.775 64 E HN -0.585 7.629 8.360 -0.035 0.125 0.470 65 V N -2.724 117.248 119.914 0.096 0.000 2.871 65 V HA -0.218 3.982 4.120 0.133 0.000 0.256 65 V C 1.495 177.664 176.094 0.125 0.000 1.082 65 V CA 2.575 64.966 62.300 0.152 0.000 1.105 65 V CB -0.911 31.078 31.823 0.276 0.000 0.713 65 V HN -0.780 7.448 8.190 0.063 0.000 0.473 66 L N 0.335 121.607 121.223 0.082 0.000 2.046 66 L HA -0.389 3.867 4.340 -0.141 0.000 0.208 66 L C 2.044 179.056 176.870 0.237 0.000 1.077 66 L CA 3.434 58.315 54.840 0.069 0.000 0.747 66 L CB -0.961 41.167 42.059 0.116 0.000 0.896 66 L HN -0.160 8.008 8.230 0.074 0.107 0.432 67 E N -0.923 119.431 120.200 0.258 0.000 2.085 67 E HA -0.421 4.087 4.350 0.263 0.000 0.194 67 E C 2.165 178.863 176.600 0.164 0.000 0.994 67 E CA 3.160 59.706 56.400 0.244 0.000 0.801 67 E CB -0.268 29.601 29.700 0.281 0.000 0.743 67 E HN -0.569 7.852 8.360 0.230 0.076 0.453 68 A N -2.011 120.880 122.820 0.118 0.000 1.877 68 A HA -0.172 4.166 4.320 0.030 0.000 0.216 68 A C 2.378 179.962 177.584 -0.000 0.000 1.186 68 A CA 3.124 55.180 52.037 0.031 0.000 0.620 68 A CB -0.676 18.308 19.000 -0.026 0.000 0.822 68 A HN -0.530 7.613 8.150 0.133 0.087 0.443 69 V N -5.940 113.991 119.914 0.028 0.000 2.591 69 V HA -0.222 3.881 4.120 -0.028 0.000 0.249 69 V C 1.864 178.080 176.094 0.203 0.000 1.053 69 V CA 2.292 64.632 62.300 0.067 0.000 1.068 69 V CB -0.832 31.058 31.823 0.111 0.000 0.689 69 V HN -0.650 7.569 8.190 0.048 0.000 0.462 70 K N 1.030 121.604 120.400 0.290 0.000 2.211 70 K HA -0.170 4.369 4.320 0.365 0.000 0.203 70 K C 1.702 178.388 176.600 0.144 0.000 1.050 70 K CA 2.110 58.583 56.287 0.309 0.000 0.945 70 K CB -0.446 32.294 32.500 0.400 0.000 0.732 70 K HN -0.038 8.370 8.250 0.262 0.000 0.451 71 K N -2.272 118.185 120.400 0.095 0.000 2.113 71 K HA -0.378 3.960 4.320 0.030 0.000 0.208 71 K C 1.891 178.501 176.600 0.016 0.000 1.047 71 K CA 3.191 59.500 56.287 0.036 0.000 0.928 71 K CB -0.233 32.273 32.500 0.009 0.000 0.716 71 K HN -0.332 7.962 8.250 0.109 0.022 0.446 72 K N -1.185 119.224 120.400 0.014 0.000 2.002 72 K HA -0.202 4.100 4.320 -0.030 0.000 0.209 72 K C 1.500 178.105 176.600 0.008 0.000 1.048 72 K CA 2.470 58.749 56.287 -0.013 0.000 0.930 72 K CB -0.073 32.395 32.500 -0.054 0.000 0.714 72 K HN -0.706 7.541 8.250 0.030 0.021 0.438 73 E N -3.940 116.286 120.200 0.042 0.000 2.476 73 E HA -0.022 4.345 4.350 0.029 0.000 0.191 73 E C -0.604 176.013 176.600 0.027 0.000 1.064 73 E CA -0.285 56.141 56.400 0.043 0.000 0.866 73 E CB -0.032 29.712 29.700 0.074 0.000 0.952 73 E HN -0.348 8.056 8.360 0.073 0.000 0.492 74 N N -1.499 117.215 118.700 0.022 0.000 2.747 74 N HA -0.364 4.381 4.740 0.008 0.000 0.249 74 N C -0.108 175.402 175.510 0.001 0.000 1.107 74 N CA 0.576 53.631 53.050 0.009 0.000 0.707 74 N CB -1.374 37.115 38.487 0.003 0.000 1.054 74 N HN -0.224 7.992 8.380 0.027 0.180 0.555 75 G N -5.899 102.906 108.800 0.008 0.000 2.137 75 G HA2 -0.470 3.482 3.960 -0.013 0.000 0.237 75 G HA3 -0.470 3.463 3.960 -0.044 0.000 0.237 75 G C -1.333 173.560 174.900 -0.013 0.000 1.002 75 G CA 0.117 45.206 45.100 -0.017 0.000 0.702 75 G HN -0.184 8.105 8.290 0.032 0.020 0.515 76 A N -1.000 121.818 122.820 -0.002 0.000 2.296 76 A HA 0.154 4.466 4.320 -0.013 0.000 0.276 76 A C -0.622 176.934 177.584 -0.045 0.000 1.356 76 A CA -0.619 51.410 52.037 -0.013 0.000 0.825 76 A CB 1.304 20.303 19.000 -0.002 0.000 1.308 76 A HN -0.725 7.282 8.150 0.011 0.150 0.515 77 V N -3.381 116.497 119.914 -0.060 0.000 3.262 77 V HA -0.042 3.971 4.120 -0.178 0.000 0.313 77 V C 0.607 176.602 176.094 -0.165 0.000 1.070 77 V CA -0.786 61.438 62.300 -0.127 0.000 1.049 77 V CB 0.742 32.516 31.823 -0.081 0.000 1.157 77 V HN -0.051 8.117 8.190 -0.037 0.000 0.454 78 A N 0.559 123.212 122.820 -0.278 0.000 2.444 78 A HA -0.089 4.298 4.320 -0.151 -0.157 0.273 78 A C -0.141 177.396 177.584 -0.077 0.000 1.136 78 A CA 0.272 52.183 52.037 -0.209 0.000 0.799 78 A CB -0.630 18.233 19.000 -0.229 0.000 1.081 78 A HN 0.205 8.168 8.150 -0.312 0.000 0.509 79 S N 4.634 120.344 115.700 0.016 0.000 2.527 79 S HA -0.126 4.344 4.470 0.001 0.000 0.222 79 S C 1.323 175.879 174.600 -0.074 0.000 0.985 79 S CA 1.834 60.052 58.200 0.031 0.000 0.921 79 S CB 0.703 63.992 63.200 0.147 0.000 0.772 79 S HN -0.083 8.515 8.310 0.130 -0.211 0.529 80 I N -1.018 119.337 120.570 -0.359 0.000 2.163 80 I HA -0.312 3.593 4.170 -0.442 0.000 0.240 80 I C -1.777 174.198 176.117 -0.235 0.000 1.081 80 I CA 1.971 62.934 61.300 -0.563 0.000 1.353 80 I CB 0.277 37.568 38.000 -1.183 0.000 1.054 80 I HN -0.454 7.469 8.210 -0.394 0.050 0.407 81 N N -4.870 113.744 118.700 -0.144 0.000 2.470 81 N HA -0.381 4.374 4.740 0.024 0.000 0.292 81 N C 0.713 176.179 175.510 -0.073 0.000 1.531 81 N CA 0.955 53.965 53.050 -0.066 0.000 0.780 81 N CB -0.615 37.812 38.487 -0.100 0.000 0.975 81 N HN -0.387 7.906 8.380 -0.146 0.000 0.466 82 Y N 0.157 120.380 120.300 -0.130 0.000 2.497 82 Y HA -0.268 4.196 4.550 -0.142 0.000 0.292 82 Y C -0.624 175.214 175.900 -0.103 0.000 1.137 82 Y CA 0.657 58.679 58.100 -0.129 0.000 1.285 82 Y CB -0.115 38.262 38.460 -0.139 0.000 0.991 82 Y HN 0.530 9.052 8.280 0.403 0.000 0.556 83 K N -0.632 119.393 120.400 -0.625 0.000 2.570 83 K HA 0.012 4.100 4.320 -0.386 0.000 0.210 83 K C -0.431 176.015 176.600 -0.256 0.000 1.048 83 K CA -0.086 55.906 56.287 -0.492 0.000 1.167 83 K CB -0.410 31.697 32.500 -0.654 0.000 0.892 83 K HN -0.197 7.602 8.250 -0.666 0.052 0.480 84 K N -4.413 115.876 120.400 -0.186 0.000 2.601 84 K HA 0.092 4.346 4.320 -0.111 0.000 0.214 84 K C -0.515 176.030 176.600 -0.091 0.000 1.628 84 K CA -0.125 56.090 56.287 -0.120 0.000 1.036 84 K CB 1.767 34.204 32.500 -0.106 0.000 1.352 84 K HN -0.525 7.519 8.250 -0.185 0.095 0.607 85 A N 1.564 124.328 122.820 -0.093 0.000 2.303 85 A HA 0.278 4.560 4.320 -0.065 0.000 0.317 85 A C -1.016 176.528 177.584 -0.067 0.000 1.149 85 A CA -0.495 51.497 52.037 -0.076 0.000 0.822 85 A CB 1.374 20.320 19.000 -0.089 0.000 1.131 85 A HN -0.618 7.465 8.150 -0.110 0.000 0.493 86 S N 1.402 117.064 115.700 -0.062 0.000 2.617 86 S HA -0.089 4.350 4.470 -0.051 0.000 0.259 86 S C 1.365 175.917 174.600 -0.081 0.000 1.301 86 S CA -1.020 57.144 58.200 -0.061 0.000 0.984 86 S CB 1.103 64.271 63.200 -0.053 0.000 0.954 86 S HN 0.176 8.451 8.310 -0.058 0.000 0.572 87 A N 1.255 124.034 122.820 -0.069 0.000 1.969 87 A HA -0.231 4.050 4.320 -0.066 0.000 0.218 87 A C 1.755 179.224 177.584 -0.191 0.000 1.169 87 A CA 2.975 54.969 52.037 -0.072 0.000 0.635 87 A CB -0.642 18.347 19.000 -0.018 0.000 0.810 87 A HN 0.582 8.703 8.150 -0.048 0.000 0.445 88 D N -2.785 117.472 120.400 -0.238 0.000 2.117 88 D HA -0.322 3.674 4.640 -1.074 0.000 0.198 88 D C 1.800 177.759 176.300 -0.568 0.000 0.982 88 D CA 3.320 57.002 54.000 -0.530 0.000 0.828 88 D CB -0.300 40.403 40.800 -0.161 0.000 0.967 88 D HN 0.321 8.607 8.370 -0.121 0.011 0.464 89 E N -1.846 118.207 120.200 -0.246 0.000 2.153 89 E HA -0.265 4.042 4.350 -0.073 0.000 0.194 89 E C 2.123 178.667 176.600 -0.093 0.000 0.988 89 E CA 2.364 58.693 56.400 -0.118 0.000 0.811 89 E CB -0.601 29.062 29.700 -0.061 0.000 0.746 89 E HN 0.126 8.293 8.360 -0.180 0.085 0.466 90 L N -1.645 119.488 121.223 -0.151 0.000 2.017 90 L HA -0.282 4.022 4.340 -0.059 0.000 0.208 90 L C 1.728 178.576 176.870 -0.036 0.000 1.073 90 L CA 3.012 57.800 54.840 -0.087 0.000 0.745 90 L CB -0.939 41.067 42.059 -0.089 0.000 0.894 90 L HN -0.421 7.576 8.230 -0.191 0.119 0.432 91 H N -4.846 114.210 119.070 -0.023 0.000 2.502 91 H HA -0.232 4.183 4.556 -0.235 0.000 0.283 91 H C 1.746 177.036 175.328 -0.064 0.000 1.015 91 H CA 2.063 58.044 56.048 -0.111 0.000 1.298 91 H CB -0.115 29.647 29.762 -0.001 0.000 1.411 91 H HN -0.733 7.336 8.280 -0.351 0.000 0.556 92 A N -0.728 122.132 122.820 0.066 0.000 2.016 92 A HA -0.211 4.236 4.320 0.213 0.000 0.217 92 A C 0.428 178.078 177.584 0.110 0.000 1.162 92 A CA 1.697 53.810 52.037 0.128 0.000 0.662 92 A CB -0.736 18.304 19.000 0.067 0.000 0.812 92 A HN -0.436 7.585 8.150 -0.166 0.029 0.450 93 Y N -2.561 117.743 120.300 0.005 0.000 2.314 93 Y HA -0.305 4.258 4.550 0.021 0.000 0.293 93 Y C 1.714 177.640 175.900 0.044 0.000 1.129 93 Y CA 3.420 61.537 58.100 0.028 0.000 1.201 93 Y CB 0.730 39.214 38.460 0.040 0.000 0.999 93 Y HN -0.684 7.703 8.280 0.216 0.022 0.541 94 F N -0.096 119.855 119.950 0.001 0.000 2.293 94 F HA -0.306 4.194 4.527 -0.046 0.000 0.297 94 F C 0.056 175.769 175.800 -0.146 0.000 1.089 94 F CA 2.042 59.973 58.000 -0.115 0.000 1.377 94 F CB 0.456 39.303 39.000 -0.255 0.000 1.051 94 F HN -0.677 7.662 8.300 0.255 0.114 0.511 95 A N -3.090 119.681 122.820 -0.081 0.000 2.235 95 A HA 0.001 4.542 4.320 -0.010 -0.227 0.208 95 A C 0.403 177.964 177.584 -0.039 0.000 1.172 95 A CA 0.939 52.973 52.037 -0.006 0.000 0.786 95 A CB -1.156 17.977 19.000 0.222 0.000 0.804 95 A HN -0.400 7.664 8.150 -0.000 0.087 0.479 96 E N -0.647 119.484 120.200 -0.114 0.000 2.107 96 E HA -0.227 4.075 4.350 -0.081 0.000 0.191 96 E C 1.133 177.650 176.600 -0.138 0.000 0.982 96 E CA 1.921 58.242 56.400 -0.130 0.000 0.809 96 E CB 0.360 29.929 29.700 -0.219 0.000 0.756 96 E HN -0.124 8.066 8.360 -0.141 0.086 0.459 97 V N -7.207 112.590 119.914 -0.195 0.000 3.212 97 V HA 0.134 4.176 4.120 -0.130 0.000 0.244 97 V C 0.210 176.184 176.094 -0.200 0.000 1.151 97 V CA 0.906 63.098 62.300 -0.180 0.000 1.119 97 V CB 1.819 33.533 31.823 -0.182 0.000 0.838 97 V HN -0.772 7.266 8.190 -0.253 0.000 0.470 98 L N 0.383 121.416 121.223 -0.317 0.000 2.433 98 L HA 0.583 4.836 4.340 -0.146 0.000 0.256 98 L C -1.802 175.035 176.870 -0.055 0.000 1.063 98 L CA -2.523 52.152 54.840 -0.274 0.000 0.922 98 L CB 1.244 42.956 42.059 -0.579 0.000 1.238 98 L HN -0.416 7.566 8.230 -0.413 0.000 0.466 99 P HA 0.149 4.807 4.420 0.396 0.000 0.257 99 P C -0.944 176.477 177.300 0.202 0.000 1.281 99 P CA 0.199 63.429 63.100 0.218 0.000 0.826 99 P CB -0.016 31.748 31.700 0.107 0.000 1.237 100 N N -3.629 115.173 118.700 0.171 0.000 2.270 100 N HA -0.085 4.682 4.740 0.045 0.000 0.198 100 N C -0.402 175.203 175.510 0.157 0.000 1.117 100 N CA -1.835 51.279 53.050 0.107 0.000 0.845 100 N CB -0.891 37.640 38.487 0.074 0.000 0.980 100 N HN 0.181 8.550 8.380 0.146 0.099 0.486 101 Y N 0.355 120.746 120.300 0.151 0.000 2.480 101 Y HA -0.002 4.672 4.550 0.206 0.000 0.338 101 Y C -0.965 175.003 175.900 0.113 0.000 1.220 101 Y CA -0.682 57.541 58.100 0.205 0.000 1.430 101 Y CB 0.352 39.038 38.460 0.376 0.000 1.311 101 Y HN -0.913 7.667 8.280 0.626 0.076 0.575 102 D N 2.560 122.949 120.400 -0.018 0.000 2.440 102 D HA 0.004 4.489 4.640 -0.258 0.000 0.258 102 D C -0.711 175.552 176.300 -0.062 0.000 1.092 102 D CA -1.462 52.466 54.000 -0.119 0.000 1.016 102 D CB 2.412 43.206 40.800 -0.012 0.000 1.141 102 D HN -0.116 8.345 8.370 0.152 0.000 0.552 103 R N -5.265 115.205 120.500 -0.050 0.000 2.509 103 R HA 0.251 4.838 4.340 0.108 -0.182 0.300 103 R C -0.987 175.403 176.300 0.150 0.000 0.985 103 R CA -0.076 56.061 56.100 0.063 0.000 1.092 103 R CB 0.760 31.064 30.300 0.008 0.000 1.237 103 R HN 0.264 8.490 8.270 -0.073 0.000 0.546 104 D N 1.292 121.733 120.400 0.068 0.000 2.468 104 D HA 0.026 4.650 4.640 -0.027 0.000 0.243 104 D C 1.473 177.799 176.300 0.043 0.000 0.994 104 D CA 2.263 56.275 54.000 0.020 0.000 0.932 104 D CB 1.082 41.880 40.800 -0.003 0.000 1.078 104 D HN -0.418 8.100 8.370 0.047 -0.119 0.473 105 R N -2.162 118.387 120.500 0.081 0.000 2.080 105 R HA 0.013 4.408 4.340 0.092 0.000 0.222 105 R C 0.717 177.103 176.300 0.143 0.000 1.107 105 R CA 1.744 57.916 56.100 0.119 0.000 0.980 105 R CB 1.241 31.642 30.300 0.168 0.000 0.879 105 R HN -0.005 8.696 8.270 0.078 -0.384 0.439 106 V N -0.611 119.387 119.914 0.139 0.000 2.326 106 V HA -0.101 4.238 4.120 0.073 -0.176 0.249 106 V C -1.223 174.964 176.094 0.155 0.000 1.114 106 V CA 0.817 63.185 62.300 0.113 0.000 1.028 106 V CB -1.481 30.410 31.823 0.113 0.000 1.170 106 V HN -0.731 7.717 8.190 0.137 -0.177 0.494 107 H N 8.569 127.652 119.070 0.022 0.000 3.943 107 H HA 0.181 4.754 4.556 0.027 0.000 0.265 107 H C -0.544 174.788 175.328 0.005 0.000 1.133 107 H CA 0.601 56.660 56.048 0.019 0.000 1.188 107 H CB 2.108 31.881 29.762 0.019 0.000 1.486 107 H HN -0.090 8.439 8.280 0.147 -0.161 0.795 108 N N 0.468 119.230 118.700 0.103 0.000 2.322 108 N HA 0.023 4.821 4.740 0.097 0.000 0.216 108 N C 0.333 175.837 175.510 -0.010 0.000 1.144 108 N CA -0.547 52.541 53.050 0.063 0.000 0.830 108 N CB 0.583 39.106 38.487 0.060 0.000 1.034 108 N HN -0.131 8.596 8.380 0.087 -0.294 0.484 109 G N -0.524 108.245 108.800 -0.052 0.000 2.246 109 G HA2 -0.294 3.601 3.960 -0.107 0.000 0.273 109 G HA3 -0.294 3.611 3.960 -0.091 0.000 0.273 109 G C -0.330 174.478 174.900 -0.152 0.000 1.055 109 G CA 0.266 45.306 45.100 -0.100 0.000 0.851 109 G HN -0.051 8.100 8.290 -0.053 0.108 0.500 110 D N 0.396 120.708 120.400 -0.148 0.000 2.183 110 D HA -0.229 4.314 4.640 -0.160 0.000 0.203 110 D C 1.365 177.491 176.300 -0.291 0.000 0.969 110 D CA 2.346 56.234 54.000 -0.186 0.000 0.842 110 D CB 0.071 40.781 40.800 -0.151 0.000 0.957 110 D HN 0.347 8.649 8.370 -0.114 0.000 0.484 111 I N -0.791 119.589 120.570 -0.318 0.000 2.500 111 I HA -0.246 3.677 4.170 -0.413 0.000 0.252 111 I C 1.347 177.269 176.117 -0.325 0.000 1.142 111 I CA 2.312 63.398 61.300 -0.358 0.000 1.451 111 I CB -1.152 36.644 38.000 -0.340 0.000 1.093 111 I HN -0.109 7.939 8.210 -0.270 0.000 0.430 112 K N 0.308 120.534 120.400 -0.289 0.000 2.057 112 K HA -0.253 3.917 4.320 -0.250 0.000 0.206 112 K C 2.364 178.640 176.600 -0.540 0.000 1.050 112 K CA 3.192 59.296 56.287 -0.304 0.000 0.935 112 K CB -0.635 31.754 32.500 -0.185 0.000 0.715 112 K HN 0.138 8.157 8.250 -0.245 0.084 0.439 113 K N -2.580 117.462 120.400 -0.597 0.000 2.148 113 K HA -0.225 3.484 4.320 -1.018 0.000 0.204 113 K C 2.036 177.765 176.600 -1.451 0.000 1.050 113 K CA 2.970 58.641 56.287 -1.026 0.000 0.942 113 K CB -0.576 31.417 32.500 -0.845 0.000 0.724 113 K HN -0.328 7.656 8.250 -0.444 0.000 0.446 114 L N 0.071 120.802 121.223 -0.821 0.000 2.027 114 L HA -0.256 3.845 4.340 -0.399 0.000 0.206 114 L C 1.960 178.574 176.870 -0.428 0.000 1.074 114 L CA 2.876 57.407 54.840 -0.515 0.000 0.745 114 L CB 0.149 42.005 42.059 -0.339 0.000 0.898 114 L HN -0.776 6.980 8.230 -0.612 0.107 0.433 115 I N -2.388 117.922 120.570 -0.433 0.000 2.394 115 I HA -0.446 3.794 4.170 0.117 0.000 0.251 115 I C 2.198 178.048 176.117 -0.446 0.000 1.136 115 I CA 2.259 63.423 61.300 -0.226 0.000 1.425 115 I CB -2.007 35.901 38.000 -0.153 0.000 1.079 115 I HN 0.136 8.063 8.210 -0.472 0.000 0.425 116 S N 0.729 115.821 115.700 -1.013 0.000 2.368 116 S HA -0.270 3.467 4.470 -1.221 0.000 0.225 116 S C 2.262 176.644 174.600 -0.364 0.000 1.030 116 S CA 4.061 61.640 58.200 -1.035 0.000 0.999 116 S CB 0.111 62.622 63.200 -1.148 0.000 0.844 116 S HN -0.580 7.054 8.310 -1.094 0.020 0.459 117 W N -1.212 119.977 121.300 -0.184 0.000 2.640 117 W HA -0.074 4.519 4.660 -0.113 0.000 0.268 117 W C 1.397 177.892 176.519 -0.041 0.000 1.263 117 W CA 0.033 57.309 57.345 -0.115 0.000 1.344 117 W CB -1.014 28.364 29.460 -0.136 0.000 1.093 117 W HN -0.586 7.176 8.180 -0.697 0.000 0.603 118 Y N 1.724 122.016 120.300 -0.014 0.000 2.224 118 Y HA -0.536 3.989 4.550 -0.042 0.000 0.289 118 Y C 1.603 177.515 175.900 0.020 0.000 1.146 118 Y CA 3.150 61.239 58.100 -0.019 0.000 1.182 118 Y CB -0.486 37.953 38.460 -0.036 0.000 0.983 118 Y HN -0.073 8.138 8.280 0.121 0.141 0.524 119 N N -1.373 117.356 118.700 0.049 0.000 2.300 119 N HA -0.236 4.443 4.740 -0.101 0.000 0.179 119 N C 2.071 177.593 175.510 0.020 0.000 1.016 119 N CA 3.664 56.708 53.050 -0.011 0.000 0.876 119 N CB -0.024 38.489 38.487 0.045 0.000 0.979 119 N HN -0.565 7.870 8.380 0.092 0.000 0.432 120 I N -0.241 120.361 120.570 0.052 0.000 2.439 120 I HA -0.510 3.679 4.170 0.031 0.000 0.251 120 I C 1.084 177.221 176.117 0.033 0.000 1.139 120 I CA 3.176 64.500 61.300 0.041 0.000 1.438 120 I CB -0.200 37.830 38.000 0.050 0.000 1.085 120 I HN -0.609 7.533 8.210 0.078 0.116 0.427 121 L N -1.229 120.011 121.223 0.028 0.000 1.970 121 L HA -0.432 3.892 4.340 -0.026 0.000 0.212 121 L C 2.035 179.016 176.870 0.185 0.000 1.071 121 L CA 3.322 58.169 54.840 0.011 0.000 0.751 121 L CB -0.404 41.523 42.059 -0.220 0.000 0.889 121 L HN -0.152 8.104 8.230 0.044 0.000 0.432 122 V N -5.723 114.293 119.914 0.169 0.000 3.041 122 V HA -0.307 3.944 4.120 0.219 0.000 0.260 122 V C 1.107 177.243 176.094 0.069 0.000 1.105 122 V CA 2.061 64.447 62.300 0.142 0.000 1.125 122 V CB -1.083 30.771 31.823 0.052 0.000 0.730 122 V HN -0.780 7.466 8.190 0.093 0.000 0.479 123 N N 0.777 119.506 118.700 0.048 0.000 2.104 123 N HA -0.226 4.526 4.740 0.019 0.000 0.190 123 N C 0.693 176.223 175.510 0.033 0.000 1.024 123 N CA 2.598 55.666 53.050 0.029 0.000 0.853 123 N CB 0.639 39.139 38.487 0.022 0.000 1.008 123 N HN -0.292 7.964 8.380 0.049 0.153 0.424 124 N N -3.425 115.303 118.700 0.047 0.000 2.159 124 N HA 0.105 4.865 4.740 0.033 0.000 0.217 124 N C 0.047 175.593 175.510 0.061 0.000 1.223 124 N CA -0.558 52.518 53.050 0.043 0.000 0.896 124 N CB 1.311 39.818 38.487 0.032 0.000 1.064 124 N HN -0.757 7.658 8.380 0.058 0.000 0.518 125 G N -0.276 108.583 108.800 0.097 0.000 2.336 125 G HA2 -0.340 3.696 3.960 0.127 0.000 0.233 125 G HA3 -0.340 3.663 3.960 0.073 0.000 0.233 125 G C 0.007 175.039 174.900 0.220 0.000 1.053 125 G CA 0.495 45.670 45.100 0.124 0.000 0.625 125 G HN -0.385 7.850 8.290 0.103 0.117 0.511 126 I N -2.246 118.420 120.570 0.159 0.000 4.875 126 I HA -0.589 3.727 4.170 0.082 -0.097 0.039 126 I C -0.061 176.133 176.117 0.129 0.000 0.634 126 I CA 3.326 64.713 61.300 0.144 0.000 0.354 126 I CB -1.868 36.235 38.000 0.171 0.000 0.404 126 I HN 0.051 8.444 8.210 0.109 -0.118 0.151 127 T N -6.089 108.573 114.554 0.179 0.000 3.560 127 T HA 0.048 4.444 4.350 0.076 0.000 0.217 127 T C -1.529 173.208 174.700 0.062 0.000 0.934 127 T CA 0.610 62.778 62.100 0.113 0.000 1.074 127 T CB 2.479 71.416 68.868 0.114 0.000 1.156 127 T HN -0.210 8.213 8.240 0.305 0.000 0.342 128 E N 0.463 120.721 120.200 0.096 0.000 2.745 128 E HA 0.121 4.214 4.350 -0.428 0.000 0.306 128 E C -2.210 174.343 176.600 -0.078 0.000 1.090 128 E CA 0.599 56.872 56.400 -0.211 0.000 0.893 128 E CB 2.183 31.663 29.700 -0.366 0.000 1.205 128 E HN -0.454 8.059 8.360 0.256 0.000 0.438 129 F N -2.172 117.664 119.950 -0.189 0.000 3.110 129 F HA 0.304 4.904 4.527 0.121 0.000 0.342 129 F C -2.707 173.118 175.800 0.041 0.000 1.251 129 F CA -0.279 57.721 58.000 0.000 0.000 0.987 129 F CB 1.000 40.033 39.000 0.055 0.000 1.472 129 F HN 0.318 8.051 8.300 -0.946 0.000 0.501 130 V N 0.083 119.791 119.914 -0.344 0.000 2.924 130 V HA 0.197 4.351 4.120 0.056 0.000 0.300 130 V C -0.981 175.005 176.094 -0.181 0.000 1.227 130 V CA -1.543 60.664 62.300 -0.155 0.000 0.954 130 V CB 3.567 35.282 31.823 -0.181 0.000 1.055 130 V HN -0.379 7.741 8.190 -0.614 -0.298 0.429 131 E N 6.133 126.305 120.200 -0.048 0.000 2.409 131 E HA -0.258 3.993 4.350 -0.165 0.000 0.198 131 E C -0.625 175.967 176.600 -0.013 0.000 1.024 131 E CA 2.121 58.471 56.400 -0.082 0.000 0.861 131 E CB 0.156 29.831 29.700 -0.042 0.000 0.788 131 E HN -0.270 8.354 8.360 0.021 -0.251 0.521 132 A N 0.038 122.842 122.820 -0.026 0.000 2.395 132 A HA 0.144 4.496 4.320 0.053 0.000 0.286 132 A C -2.211 175.354 177.584 -0.033 0.000 1.193 132 A CA -2.228 49.808 52.037 -0.002 0.000 0.852 132 A CB 0.039 19.025 19.000 -0.023 0.000 1.118 132 A HN -0.326 7.742 8.150 -0.054 0.050 0.524 133 P HA 0.014 4.639 4.420 0.009 -0.200 0.269 133 P C -0.902 176.376 177.300 -0.037 0.000 1.263 133 P CA 0.149 63.262 63.100 0.022 0.000 0.813 133 P CB 0.091 31.831 31.700 0.065 0.000 0.868 134 A N 5.204 127.971 122.820 -0.089 0.000 2.140 134 A HA 0.034 4.320 4.320 -0.055 0.000 0.209 134 A C -0.787 176.766 177.584 -0.051 0.000 1.181 134 A CA 1.480 53.468 52.037 -0.081 0.000 0.824 134 A CB 0.872 19.791 19.000 -0.136 0.000 0.879 134 A HN 0.500 8.569 8.150 -0.134 0.000 0.480 135 L N -4.192 117.001 121.223 -0.051 0.000 1.906 135 L HA 0.240 4.575 4.340 -0.008 0.000 0.169 135 L C -0.867 176.002 176.870 -0.002 0.000 1.261 135 L CA 0.319 55.147 54.840 -0.020 0.000 1.110 135 L CB 1.212 43.261 42.059 -0.016 0.000 2.318 135 L HN -0.663 7.523 8.230 -0.073 0.000 0.489 136 E N -1.091 119.100 120.200 -0.015 0.000 2.405 136 E HA 0.183 4.569 4.350 0.060 0.000 0.249 136 E C -2.227 174.415 176.600 0.070 0.000 1.028 136 E CA -1.729 54.691 56.400 0.035 0.000 0.897 136 E CB 2.523 32.249 29.700 0.043 0.000 1.262 136 E HN -0.126 8.196 8.360 -0.064 0.000 0.442 137 H N 0.737 119.826 119.070 0.032 0.000 2.800 137 H HA 0.439 5.082 4.556 -0.004 -0.089 0.322 137 H C -1.130 174.306 175.328 0.180 0.000 0.979 137 H CA -0.947 55.133 56.048 0.053 0.000 1.277 137 H CB 1.428 31.220 29.762 0.050 0.000 1.484 137 H HN 0.216 8.614 8.280 0.197 0.000 0.512 138 H N 6.610 125.482 119.070 -0.330 0.000 2.546 138 H HA -0.011 4.505 4.556 -0.067 0.000 0.365 138 H C -1.040 174.113 175.328 -0.291 0.000 1.220 138 H CA -0.621 55.311 56.048 -0.195 0.000 1.386 138 H CB 1.681 31.412 29.762 -0.053 0.000 1.510 138 H HN -0.271 8.027 8.280 -0.218 -0.150 0.591 139 H N 0.179 119.209 119.070 -0.068 0.000 2.495 139 H HA 0.200 4.788 4.556 -0.114 -0.100 0.348 139 H C -0.190 175.095 175.328 -0.071 0.000 1.113 139 H CA -1.298 54.689 56.048 -0.101 0.000 1.195 139 H CB 2.118 31.822 29.762 -0.097 0.000 1.521 139 H HN 0.028 8.366 8.280 0.096 0.000 0.509 140 H N 5.029 124.016 119.070 -0.138 0.000 2.944 140 H HA 0.071 4.450 4.556 -0.295 0.000 0.278 140 H C -1.212 174.142 175.328 0.044 0.000 1.083 140 H CA 0.128 56.080 56.048 -0.161 0.000 1.479 140 H CB -0.127 29.498 29.762 -0.230 0.000 1.486 140 H HN 0.266 8.336 8.280 -0.519 -0.101 0.493 141 H N 5.508 124.542 119.070 -0.060 0.000 3.329 141 H HA -0.009 4.560 4.556 0.022 0.000 0.234 141 H C -0.286 175.056 175.328 0.023 0.000 0.957 141 H CA -0.098 55.954 56.048 0.007 0.000 1.066 141 H CB 2.038 31.817 29.762 0.027 0.000 1.435 141 H HN 0.375 8.631 8.280 -0.041 0.000 0.513 142 H N 0.000 119.184 119.070 0.190 0.000 2.539 142 H HA 0.000 4.629 4.556 0.122 0.000 0.296 142 H CA 0.000 56.120 56.048 0.120 0.000 1.023 142 H CB 0.000 29.822 29.762 0.100 0.000 1.292 142 H HN 0.000 8.336 8.280 0.093 0.000 0.496