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 1xsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMALRA CGLIIFRRCL IPKVDNNAIE FLLLQASDGI HHWTPPKGHV DATA SEQUENCE EPGEDDLETA LRATQEEAGI EAGQLTIIEG FKRELNYVAR NKPKTVIYWL DATA SEQUENCE AEVKDYDVEI RLSHEHQAYR WLGLEEACQL AQFKEMKAAL QEGHQFLCSI DATA SEQUENCE EAL 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 P HA 0.101 4.520 4.420 -0.002 0.000 0.268 2 P C -0.798 176.501 177.300 -0.003 0.000 1.485 2 P CA -0.467 62.631 63.100 -0.003 0.000 1.102 2 P CB -0.104 31.595 31.700 -0.003 0.000 1.501 3 L N 3.227 124.449 121.223 -0.002 0.000 2.483 3 L HA -0.129 4.210 4.340 -0.003 0.000 0.276 3 L C 1.242 178.111 176.870 -0.002 0.000 1.213 3 L CA 0.523 55.361 54.840 -0.002 0.000 0.843 3 L CB 0.355 42.414 42.059 -0.001 0.000 1.107 3 L HN -0.090 8.139 8.230 -0.002 0.000 0.487 4 G N 1.533 110.332 108.800 -0.002 0.000 2.799 4 G HA2 0.012 3.971 3.960 -0.002 0.000 0.201 4 G HA3 0.012 3.971 3.960 -0.002 0.000 0.201 4 G C -0.459 174.440 174.900 -0.002 0.000 1.142 4 G CA 0.067 45.166 45.100 -0.002 0.000 0.910 4 G HN 0.331 8.620 8.290 -0.002 0.000 0.710 5 S N 1.825 117.525 115.700 -0.001 0.000 2.416 5 S HA 0.065 4.535 4.470 -0.001 0.000 0.287 5 S C -0.645 173.955 174.600 0.001 0.000 1.139 5 S CA -0.093 58.107 58.200 0.001 0.000 1.058 5 S CB 0.198 63.401 63.200 0.005 0.000 0.967 5 S HN -0.409 7.901 8.310 -0.000 0.000 0.495 6 M N 7.447 127.045 119.600 -0.004 0.000 2.120 6 M HA -0.046 4.431 4.480 -0.004 0.000 0.354 6 M C -0.854 175.438 176.300 -0.013 0.000 1.287 6 M CA -0.147 55.148 55.300 -0.007 0.000 1.103 6 M CB 0.113 32.706 32.600 -0.011 0.000 1.623 6 M HN 0.156 8.443 8.290 -0.005 0.000 0.471 7 A N 2.651 125.463 122.820 -0.012 0.000 3.112 7 A HA -0.254 4.097 4.320 -0.024 -0.046 0.660 7 A C -1.814 175.763 177.584 -0.013 0.000 0.470 7 A CA 0.301 52.322 52.037 -0.026 0.000 0.194 7 A CB -0.203 18.765 19.000 -0.053 0.000 3.812 7 A HN 0.177 8.323 8.150 -0.006 0.000 0.537 8 L N -1.703 119.502 121.223 -0.031 0.000 2.317 8 L HA 0.235 4.629 4.340 0.091 0.000 0.281 8 L C -0.378 176.437 176.870 -0.093 0.000 1.024 8 L CA -0.652 54.193 54.840 0.009 0.000 0.810 8 L CB 1.241 43.319 42.059 0.032 0.000 1.240 8 L HN 0.801 8.867 8.230 -0.068 0.123 0.427 9 R N 2.874 123.360 120.500 -0.024 0.000 2.265 9 R HA 0.010 4.287 4.340 -0.105 0.000 0.314 9 R C -1.076 175.119 176.300 -0.175 0.000 1.053 9 R CA 0.431 56.490 56.100 -0.067 0.000 0.931 9 R CB 0.736 31.049 30.300 0.023 0.000 1.024 9 R HN 0.557 8.893 8.270 0.109 0.000 0.457 10 A N 4.867 127.560 122.820 -0.212 0.000 2.532 10 A HA 0.673 5.003 4.320 -0.200 -0.130 0.290 10 A C -1.865 175.640 177.584 -0.133 0.000 1.143 10 A CA -1.558 50.343 52.037 -0.226 0.000 0.728 10 A CB 4.182 22.987 19.000 -0.325 0.000 1.317 10 A HN 0.813 8.847 8.150 -0.194 0.000 0.414 11 C N -2.047 117.210 119.300 -0.072 0.000 2.832 11 C HA 0.289 4.902 4.460 -0.090 -0.207 0.383 11 C C -0.939 174.089 174.990 0.064 0.000 1.046 11 C CA -0.889 58.142 59.018 0.021 0.000 1.242 11 C CB 3.241 31.112 27.740 0.217 0.000 1.693 11 C HN 0.454 8.646 8.230 -0.063 0.000 0.497 12 G N 2.737 111.545 108.800 0.013 0.000 2.568 12 G HA2 0.797 5.107 3.960 0.238 0.000 0.313 12 G HA3 0.797 4.990 3.960 0.388 0.000 0.313 12 G C -2.826 172.379 174.900 0.509 0.000 1.227 12 G CA -2.029 43.232 45.100 0.268 0.000 0.979 12 G HN 1.202 9.245 8.290 -0.219 0.116 0.486 13 L N -0.344 121.138 121.223 0.431 0.000 2.343 13 L HA 0.355 4.978 4.340 0.472 0.000 0.278 13 L C -0.835 176.149 176.870 0.191 0.000 0.996 13 L CA -1.108 53.942 54.840 0.350 0.000 0.831 13 L CB 3.201 45.397 42.059 0.228 0.000 1.232 13 L HN -0.390 8.047 8.230 0.345 0.000 0.413 14 I N 6.154 126.810 120.570 0.143 0.000 2.260 14 I HA 0.046 4.126 4.170 -0.149 0.000 0.297 14 I C -0.943 175.279 176.117 0.176 0.000 1.143 14 I CA -0.166 61.111 61.300 -0.037 0.000 1.271 14 I CB -0.797 37.063 38.000 -0.233 0.000 1.461 14 I HN 0.696 8.970 8.210 0.262 0.093 0.530 15 I N 7.201 127.870 120.570 0.165 0.000 2.581 15 I HA 0.354 4.745 4.170 0.192 -0.105 0.288 15 I C -0.602 175.818 176.117 0.505 0.000 1.047 15 I CA 0.125 61.562 61.300 0.228 0.000 1.374 15 I CB 1.250 39.307 38.000 0.094 0.000 1.423 15 I HN -0.253 7.992 8.210 0.058 0.000 0.549 16 F N 2.276 122.459 119.950 0.388 0.000 2.605 16 F HA 0.578 5.444 4.527 0.402 -0.097 0.320 16 F C -2.205 173.757 175.800 0.270 0.000 1.159 16 F CA -2.124 56.090 58.000 0.357 0.000 0.999 16 F CB 3.424 42.591 39.000 0.279 0.000 1.258 16 F HN 1.205 9.316 8.300 -0.121 0.116 0.464 17 R N 5.289 125.995 120.500 0.343 0.000 2.210 17 R HA 0.038 4.369 4.340 -0.014 0.000 0.338 17 R C -0.667 175.708 176.300 0.125 0.000 1.062 17 R CA -1.004 55.162 56.100 0.111 0.000 0.902 17 R CB 0.413 30.712 30.300 -0.001 0.000 1.050 17 R HN 0.497 9.075 8.270 0.513 0.000 0.461 18 R N 6.213 126.772 120.500 0.100 0.000 2.216 18 R HA -0.082 4.331 4.340 0.121 0.000 0.332 18 R C -0.357 175.929 176.300 -0.023 0.000 1.056 18 R CA 0.426 56.588 56.100 0.104 0.000 0.901 18 R CB 0.186 30.596 30.300 0.184 0.000 1.039 18 R HN 0.200 8.481 8.270 0.019 0.000 0.456 19 C N 5.647 124.905 119.300 -0.070 0.000 2.649 19 C HA -0.099 4.226 4.460 -0.224 0.000 0.377 19 C C 1.384 176.315 174.990 -0.099 0.000 1.321 19 C CA 0.457 59.385 59.018 -0.150 0.000 2.368 19 C CB 0.601 28.236 27.740 -0.174 0.000 2.597 19 C HN 0.012 8.216 8.230 -0.043 0.000 0.678 20 L N 3.094 124.247 121.223 -0.115 0.000 1.910 20 L HA -0.144 4.159 4.340 -0.061 0.000 0.221 20 L C 0.090 176.926 176.870 -0.057 0.000 1.084 20 L CA 2.370 57.164 54.840 -0.077 0.000 0.779 20 L CB -0.307 41.704 42.059 -0.080 0.000 0.888 20 L HN -0.061 8.074 8.230 -0.159 0.000 0.432 21 I N -7.315 113.220 120.570 -0.059 0.000 2.750 21 I HA 0.375 4.523 4.170 -0.037 0.000 0.308 21 I C -2.135 173.955 176.117 -0.045 0.000 1.016 21 I CA -3.617 57.656 61.300 -0.044 0.000 1.098 21 I CB -0.758 37.220 38.000 -0.037 0.000 1.279 21 I HN -0.540 7.628 8.210 -0.071 0.000 0.454 22 P HA 0.087 4.490 4.420 -0.029 0.000 0.272 22 P C -0.974 176.310 177.300 -0.027 0.000 1.230 22 P CA -0.508 62.576 63.100 -0.027 0.000 0.788 22 P CB 0.602 32.292 31.700 -0.017 0.000 0.949 23 K N 2.404 122.789 120.400 -0.024 0.000 2.323 23 K HA 0.052 4.358 4.320 -0.025 0.000 0.232 23 K C 0.998 177.589 176.600 -0.015 0.000 1.068 23 K CA 1.125 57.398 56.287 -0.022 0.000 0.892 23 K CB -0.062 32.424 32.500 -0.024 0.000 1.207 23 K HN 0.594 8.831 8.250 -0.021 0.000 0.456 24 V N 0.031 119.938 119.914 -0.011 0.000 3.577 24 V HA -0.002 4.113 4.120 -0.008 0.000 0.294 24 V C -0.239 175.852 176.094 -0.005 0.000 1.317 24 V CA 0.207 62.502 62.300 -0.008 0.000 1.169 24 V CB -0.483 31.336 31.823 -0.007 0.000 1.011 24 V HN -0.281 7.902 8.190 -0.011 0.000 0.426 25 D N -2.223 118.174 120.400 -0.004 0.000 3.079 25 D HA -0.350 4.289 4.640 -0.000 0.000 0.214 25 D C -0.574 175.730 176.300 0.006 0.000 1.145 25 D CA 1.336 55.336 54.000 -0.000 0.000 0.958 25 D CB -0.175 40.624 40.800 -0.001 0.000 1.117 25 D HN 0.178 8.453 8.370 -0.007 0.091 0.416 26 N N -1.610 117.093 118.700 0.006 0.000 2.831 26 N HA 0.010 4.756 4.740 0.010 0.000 0.233 26 N C 0.351 175.873 175.510 0.020 0.000 1.031 26 N CA 0.871 53.926 53.050 0.008 0.000 1.198 26 N CB 0.624 39.109 38.487 -0.003 0.000 1.595 26 N HN -0.157 8.165 8.380 0.002 0.059 0.588 27 N N -1.174 117.533 118.700 0.011 0.000 2.405 27 N HA 0.081 4.845 4.740 0.040 0.000 0.269 27 N C -0.687 174.836 175.510 0.022 0.000 1.249 27 N CA 0.268 53.330 53.050 0.020 0.000 0.974 27 N CB 0.634 39.122 38.487 0.001 0.000 1.204 27 N HN -0.198 8.184 8.380 0.002 0.000 0.565 28 A N -2.075 120.756 122.820 0.019 0.000 1.902 28 A HA 0.134 4.440 4.320 -0.023 0.000 0.171 28 A C -1.836 175.738 177.584 -0.017 0.000 2.094 28 A CA 0.350 52.383 52.037 -0.006 0.000 1.626 28 A CB 0.756 19.753 19.000 -0.004 0.000 1.568 28 A HN 0.369 8.532 8.150 0.022 0.000 0.280 29 I N -0.547 120.009 120.570 -0.023 0.000 2.525 29 I HA 0.414 4.750 4.170 0.001 -0.166 0.301 29 I C -1.002 174.996 176.117 -0.198 0.000 0.992 29 I CA -0.996 60.258 61.300 -0.076 0.000 1.162 29 I CB 2.359 40.263 38.000 -0.160 0.000 1.332 29 I HN -0.133 8.088 8.210 0.018 0.000 0.458 30 E N 2.295 122.399 120.200 -0.159 0.000 2.355 30 E HA 0.292 4.589 4.350 -0.232 -0.086 0.261 30 E C -1.519 174.938 176.600 -0.238 0.000 0.943 30 E CA -1.615 54.710 56.400 -0.126 0.000 0.806 30 E CB 4.203 34.049 29.700 0.243 0.000 1.286 30 E HN -0.204 8.159 8.360 0.005 0.000 0.424 31 F N -2.584 117.553 119.950 0.311 0.000 2.561 31 F HA 0.503 5.442 4.527 0.229 -0.275 0.313 31 F C -0.752 174.935 175.800 -0.187 0.000 1.126 31 F CA -1.730 56.352 58.000 0.137 0.000 0.918 31 F CB 3.657 42.690 39.000 0.056 0.000 1.199 31 F HN 0.873 9.202 8.300 0.223 0.104 0.444 32 L N 3.318 124.319 121.223 -0.371 0.000 2.367 32 L HA 0.426 3.914 4.340 -1.670 -0.150 0.275 32 L C -1.540 175.092 176.870 -0.396 0.000 1.129 32 L CA -0.367 53.862 54.840 -1.019 0.000 0.839 32 L CB 0.832 42.204 42.059 -1.145 0.000 1.133 32 L HN 0.123 8.178 8.230 -0.095 0.118 0.453 33 L N 5.015 126.065 121.223 -0.288 0.000 2.401 33 L HA 0.276 4.605 4.340 -0.017 0.000 0.266 33 L C -2.227 174.742 176.870 0.165 0.000 0.991 33 L CA -0.999 53.853 54.840 0.019 0.000 0.818 33 L CB 4.481 46.630 42.059 0.150 0.000 1.321 33 L HN 0.721 8.698 8.230 -0.422 0.000 0.413 34 L N 0.593 121.866 121.223 0.082 0.000 2.343 34 L HA 0.474 4.969 4.340 0.033 -0.135 0.278 34 L C -1.048 175.745 176.870 -0.128 0.000 0.996 34 L CA -1.456 53.315 54.840 -0.116 0.000 0.831 34 L CB 1.765 43.330 42.059 -0.823 0.000 1.232 34 L HN 0.319 8.467 8.230 0.063 0.120 0.413 35 Q N 4.829 124.285 119.800 -0.573 0.000 2.313 35 Q HA 0.143 3.922 4.340 -1.258 -0.193 0.266 35 Q C -0.316 175.391 176.000 -0.489 0.000 0.989 35 Q CA -0.471 54.638 55.803 -1.157 0.000 0.890 35 Q CB 2.097 29.584 28.738 -2.084 0.000 1.200 35 Q HN 0.510 8.371 8.270 -0.502 0.108 0.396 36 A N 6.602 129.124 122.820 -0.497 0.000 2.507 36 A HA -0.034 4.244 4.320 -0.316 -0.148 0.235 36 A C 0.562 178.006 177.584 -0.233 0.000 1.070 36 A CA 0.417 52.225 52.037 -0.383 0.000 0.768 36 A CB 0.562 19.175 19.000 -0.646 0.000 1.011 36 A HN 0.420 8.177 8.150 -0.656 0.000 0.502 37 S N -0.518 115.085 115.700 -0.161 0.000 2.603 37 S HA -0.076 4.344 4.470 -0.083 0.000 0.220 37 S C -0.610 174.035 174.600 0.076 0.000 0.967 37 S CA 0.843 59.010 58.200 -0.054 0.000 0.920 37 S CB 0.225 63.389 63.200 -0.060 0.000 0.773 37 S HN 0.202 8.382 8.310 -0.217 0.000 0.529 38 D N -1.595 118.839 120.400 0.057 0.000 2.809 38 D HA 0.039 4.629 4.640 -0.082 0.000 0.336 38 D C -0.494 175.728 176.300 -0.129 0.000 1.367 38 D CA -0.323 53.651 54.000 -0.042 0.000 0.815 38 D CB 1.919 42.693 40.800 -0.043 0.000 1.381 38 D HN -0.689 7.594 8.370 -0.009 0.082 0.471 39 G N -0.053 108.654 108.800 -0.156 0.000 2.531 39 G HA2 -0.309 3.613 3.960 -0.064 0.000 0.274 39 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.274 39 G C -0.291 174.530 174.900 -0.132 0.000 1.159 39 G CA 0.643 45.687 45.100 -0.093 0.000 0.969 39 G HN 0.187 8.385 8.290 -0.153 0.000 0.554 40 I N 4.609 125.185 120.570 0.011 0.000 3.564 40 I HA 0.048 4.224 4.170 0.010 0.000 0.294 40 I C -0.889 175.287 176.117 0.099 0.000 1.289 40 I CA -0.408 60.938 61.300 0.076 0.000 1.325 40 I CB 0.391 38.537 38.000 0.243 0.000 1.039 40 I HN 0.206 8.475 8.210 0.098 0.000 0.474 41 H N -2.597 116.399 119.070 -0.123 0.000 2.862 41 H HA -0.319 4.006 4.556 -0.385 0.000 0.290 41 H C -1.367 173.786 175.328 -0.291 0.000 1.211 41 H CA 0.791 56.683 56.048 -0.260 0.000 1.140 41 H CB -3.043 26.633 29.762 -0.143 0.000 1.341 41 H HN -0.639 7.516 8.280 -0.086 0.074 0.392 42 H N -6.838 112.270 119.070 0.062 0.000 2.757 42 H HA -0.124 4.611 4.556 0.298 0.000 0.370 42 H C -1.490 173.781 175.328 -0.094 0.000 1.172 42 H CA -0.557 55.561 56.048 0.116 0.000 1.426 42 H CB 0.538 30.371 29.762 0.119 0.000 1.438 42 H HN -0.157 7.952 8.280 -0.257 0.017 0.612 43 W N -0.989 120.461 121.300 0.249 0.000 2.376 43 W HA 0.314 5.204 4.660 0.114 -0.162 0.312 43 W C -0.517 176.077 176.519 0.125 0.000 1.060 43 W CA -1.103 56.327 57.345 0.141 0.000 1.221 43 W CB 1.021 30.525 29.460 0.074 0.000 1.281 43 W HN -0.008 8.564 8.180 0.654 0.000 0.456 44 T N -2.240 112.484 114.554 0.284 0.000 2.894 44 T HA 0.510 4.928 4.350 0.113 0.000 0.309 44 T C -2.081 172.672 174.700 0.089 0.000 1.208 44 T CA -3.338 58.864 62.100 0.168 0.000 1.016 44 T CB 1.761 70.734 68.868 0.175 0.000 1.192 44 T HN 0.504 8.888 8.240 0.239 0.000 0.491 45 P HA 0.279 4.650 4.420 -0.081 0.000 0.273 45 P C -2.086 175.249 177.300 0.058 0.000 1.250 45 P CA -1.751 61.342 63.100 -0.012 0.000 0.793 45 P CB -0.996 30.671 31.700 -0.056 0.000 1.011 46 P HA -0.055 4.398 4.420 0.054 0.000 0.263 46 P C -1.325 176.076 177.300 0.170 0.000 1.276 46 P CA 0.316 63.455 63.100 0.065 0.000 0.986 46 P CB -0.846 30.871 31.700 0.028 0.000 1.105 47 K N 2.866 123.389 120.400 0.205 0.000 2.164 47 K HA 0.397 4.980 4.320 0.153 -0.171 0.258 47 K C -0.770 175.901 176.600 0.118 0.000 0.951 47 K CA -2.050 54.331 56.287 0.156 0.000 0.844 47 K CB 2.656 35.234 32.500 0.130 0.000 1.099 47 K HN -0.427 7.975 8.250 0.254 0.000 0.435 48 G N 0.294 109.141 108.800 0.079 0.000 2.816 48 G HA2 0.314 4.333 3.960 0.098 0.000 0.288 48 G HA3 0.314 4.331 3.960 0.094 0.000 0.288 48 G C -2.386 172.544 174.900 0.051 0.000 1.334 48 G CA -1.571 43.579 45.100 0.082 0.000 0.978 48 G HN 0.617 8.825 8.290 0.069 0.123 0.493 49 H N 0.332 119.415 119.070 0.022 0.000 2.746 49 H HA 0.315 4.992 4.556 -0.005 -0.123 0.269 49 H C -0.555 174.778 175.328 0.008 0.000 1.248 49 H CA -1.877 54.175 56.048 0.006 0.000 1.258 49 H CB 0.341 30.104 29.762 0.001 0.000 1.441 49 H HN 0.147 8.539 8.280 0.187 0.000 0.508 50 V N 5.342 125.342 119.914 0.143 0.000 2.585 50 V HA -0.174 4.001 4.120 0.092 0.000 0.296 50 V C -1.721 174.448 176.094 0.124 0.000 1.035 50 V CA 0.149 62.514 62.300 0.109 0.000 1.084 50 V CB 1.281 33.149 31.823 0.076 0.000 0.953 50 V HN -0.085 8.139 8.190 0.057 0.000 0.483 51 E N 8.064 128.310 120.200 0.076 0.000 2.248 51 E HA 0.271 4.657 4.350 0.060 0.000 0.272 51 E C -0.380 176.241 176.600 0.035 0.000 1.008 51 E CA -3.362 53.067 56.400 0.048 0.000 0.856 51 E CB 1.248 30.959 29.700 0.017 0.000 1.120 51 E HN 0.169 8.565 8.360 0.060 0.000 0.397 52 P HA -0.142 4.291 4.420 0.021 0.000 0.217 52 P C -0.159 177.149 177.300 0.013 0.000 1.148 52 P CA 1.627 64.738 63.100 0.018 0.000 0.834 52 P CB 0.109 31.816 31.700 0.011 0.000 0.783 53 G N -4.228 104.578 108.800 0.010 0.000 2.838 53 G HA2 -0.014 3.949 3.960 0.005 0.000 0.210 53 G HA3 -0.014 3.947 3.960 0.003 0.000 0.210 53 G C -0.911 173.993 174.900 0.006 0.000 1.153 53 G CA -0.374 44.729 45.100 0.006 0.000 0.778 53 G HN 0.024 8.373 8.290 0.009 -0.054 0.539 54 E N 0.069 120.276 120.200 0.012 0.000 2.312 54 E HA -0.020 4.332 4.350 0.004 0.000 0.259 54 E C -1.057 175.549 176.600 0.011 0.000 1.122 54 E CA -0.779 55.628 56.400 0.011 0.000 0.922 54 E CB 1.773 31.485 29.700 0.019 0.000 1.109 54 E HN -0.452 7.737 8.360 0.017 0.181 0.442 55 D N 0.546 120.944 120.400 -0.002 0.000 2.354 55 D HA -0.001 4.637 4.640 -0.003 0.000 0.247 55 D C 0.353 176.653 176.300 -0.000 0.000 1.138 55 D CA 0.013 54.005 54.000 -0.014 0.000 0.958 55 D CB 2.490 43.260 40.800 -0.050 0.000 1.144 55 D HN 0.156 8.522 8.370 -0.008 0.000 0.458 56 D N 1.868 122.276 120.400 0.013 0.000 2.084 56 D HA -0.250 4.481 4.640 0.151 0.000 0.199 56 D C 2.020 178.300 176.300 -0.033 0.000 0.981 56 D CA 3.607 57.678 54.000 0.119 0.000 0.841 56 D CB 0.229 41.212 40.800 0.305 0.000 0.997 56 D HN 0.301 8.672 8.370 0.002 0.000 0.454 57 L N -0.275 120.622 121.223 -0.543 0.000 2.046 57 L HA -0.269 3.147 4.340 -1.539 0.000 0.208 57 L C 1.395 178.050 176.870 -0.359 0.000 1.077 57 L CA 2.733 56.971 54.840 -1.003 0.000 0.747 57 L CB -0.224 41.100 42.059 -1.224 0.000 0.896 57 L HN -0.406 7.610 8.230 -0.457 -0.060 0.432 58 E N -1.451 118.619 120.200 -0.217 0.000 2.049 58 E HA -0.452 3.831 4.350 -0.110 0.000 0.198 58 E C 2.217 178.794 176.600 -0.037 0.000 1.007 58 E CA 3.795 60.133 56.400 -0.104 0.000 0.809 58 E CB -0.420 29.239 29.700 -0.068 0.000 0.749 58 E HN 0.226 8.825 8.360 -0.224 -0.374 0.450 59 T N 0.505 115.058 114.554 -0.002 0.000 2.737 59 T HA -0.342 4.034 4.350 0.043 0.000 0.269 59 T C 1.504 176.248 174.700 0.075 0.000 1.040 59 T CA 4.588 66.717 62.100 0.048 0.000 1.142 59 T CB -0.485 68.427 68.868 0.072 0.000 0.861 59 T HN -0.566 7.666 8.240 -0.012 0.000 0.456 60 A N 1.163 124.042 122.820 0.098 0.000 1.970 60 A HA -0.032 4.571 4.320 0.177 -0.178 0.216 60 A C 1.768 179.411 177.584 0.099 0.000 1.170 60 A CA 2.568 54.705 52.037 0.166 0.000 0.645 60 A CB -0.666 18.550 19.000 0.360 0.000 0.816 60 A HN -0.737 7.331 8.150 0.065 0.121 0.447 61 L N -0.654 120.581 121.223 0.021 0.000 2.023 61 L HA -0.355 3.996 4.340 0.019 0.000 0.205 61 L C 2.349 179.230 176.870 0.019 0.000 1.073 61 L CA 3.039 57.881 54.840 0.003 0.000 0.745 61 L CB -0.398 41.632 42.059 -0.048 0.000 0.900 61 L HN 0.511 8.486 8.230 -0.022 0.241 0.435 62 R N -1.016 119.495 120.500 0.018 0.000 2.091 62 R HA -0.429 3.922 4.340 0.018 0.000 0.238 62 R C 2.179 178.506 176.300 0.044 0.000 1.136 62 R CA 3.575 59.691 56.100 0.026 0.000 0.959 62 R CB -0.148 30.167 30.300 0.025 0.000 0.856 62 R HN 0.803 8.959 8.270 0.008 0.119 0.437 63 A N -2.606 120.252 122.820 0.063 0.000 1.978 63 A HA -0.152 4.401 4.320 0.087 -0.180 0.220 63 A C 1.960 179.586 177.584 0.071 0.000 1.170 63 A CA 3.275 55.362 52.037 0.084 0.000 0.636 63 A CB -1.050 18.014 19.000 0.108 0.000 0.810 63 A HN -0.279 7.910 8.150 0.064 0.000 0.448 64 T N 0.499 115.089 114.554 0.059 0.000 2.674 64 T HA -0.411 3.955 4.350 0.027 0.000 0.265 64 T C 2.293 177.003 174.700 0.016 0.000 1.039 64 T CA 5.056 67.178 62.100 0.036 0.000 1.150 64 T CB -0.301 68.593 68.868 0.043 0.000 0.864 64 T HN -0.689 7.459 8.240 0.063 0.130 0.427 65 Q N -1.256 118.556 119.800 0.020 0.000 2.297 65 Q HA -0.276 4.150 4.340 0.002 -0.085 0.204 65 Q C 1.930 177.940 176.000 0.017 0.000 0.962 65 Q CA 2.665 58.475 55.803 0.011 0.000 0.879 65 Q CB -0.858 27.886 28.738 0.010 0.000 0.947 65 Q HN -0.416 7.868 8.270 0.025 0.000 0.462 66 E N -0.617 119.603 120.200 0.034 0.000 2.112 66 E HA -0.167 4.207 4.350 0.041 0.000 0.190 66 E C 1.195 177.833 176.600 0.062 0.000 0.979 66 E CA 2.206 58.636 56.400 0.050 0.000 0.814 66 E CB 0.287 30.026 29.700 0.065 0.000 0.762 66 E HN 0.235 8.389 8.360 0.039 0.230 0.460 67 E N -3.586 116.654 120.200 0.066 0.000 2.538 67 E HA 0.111 4.617 4.350 0.129 -0.079 0.207 67 E C -0.962 175.620 176.600 -0.029 0.000 1.002 67 E CA -0.066 56.386 56.400 0.086 0.000 0.952 67 E CB 0.718 30.524 29.700 0.177 0.000 1.031 67 E HN 0.151 8.427 8.360 0.055 0.117 0.476 68 A N -3.641 119.154 122.820 -0.042 0.000 2.680 68 A HA 0.317 4.527 4.320 -0.153 0.018 0.183 68 A C 0.062 177.603 177.584 -0.073 0.000 1.506 68 A CA 0.387 52.364 52.037 -0.099 0.000 1.119 68 A CB 1.212 20.148 19.000 -0.106 0.000 1.424 68 A HN -0.103 7.867 8.150 -0.012 0.173 0.540 69 G N -1.351 107.430 108.800 -0.032 0.000 2.205 69 G HA2 -0.399 3.697 3.960 -0.011 0.000 0.261 69 G HA3 -0.399 3.541 3.960 -0.033 0.000 0.261 69 G C -1.033 173.860 174.900 -0.012 0.000 0.980 69 G CA 0.986 46.073 45.100 -0.022 0.000 0.632 69 G HN 0.025 8.179 8.290 -0.017 0.127 0.533 70 I N 2.157 122.724 120.570 -0.006 0.000 2.331 70 I HA -0.009 4.164 4.170 0.006 0.000 0.292 70 I C -1.562 174.562 176.117 0.011 0.000 0.998 70 I CA -0.563 60.743 61.300 0.010 0.000 1.267 70 I CB 0.583 38.605 38.000 0.037 0.000 1.386 70 I HN -0.918 7.190 8.210 -0.013 0.094 0.476 71 E N 5.545 125.749 120.200 0.005 0.000 2.259 71 E HA 0.232 4.585 4.350 0.005 0.000 0.257 71 E C 0.998 177.596 176.600 -0.002 0.000 0.998 71 E CA -2.360 54.041 56.400 0.002 0.000 0.866 71 E CB 2.200 31.898 29.700 -0.003 0.000 1.220 71 E HN -0.205 8.157 8.360 0.003 0.000 0.415 72 A N 0.434 123.248 122.820 -0.011 0.000 1.997 72 A HA -0.269 4.043 4.320 -0.014 0.000 0.221 72 A C 1.980 179.554 177.584 -0.016 0.000 1.172 72 A CA 3.129 55.155 52.037 -0.019 0.000 0.645 72 A CB -0.798 18.180 19.000 -0.037 0.000 0.813 72 A HN 0.699 8.840 8.150 -0.014 0.000 0.454 73 G N -3.762 105.030 108.800 -0.014 0.000 2.484 73 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.218 73 G HA3 -0.220 3.908 3.960 -0.012 -0.175 0.218 73 G C 0.621 175.514 174.900 -0.012 0.000 1.130 73 G CA 1.350 46.443 45.100 -0.013 0.000 0.784 73 G HN -0.419 7.961 8.290 -0.013 -0.098 0.543 74 Q N -1.939 117.855 119.800 -0.009 0.000 2.356 74 Q HA 0.169 4.501 4.340 -0.012 0.000 0.205 74 Q C -1.131 174.861 176.000 -0.013 0.000 0.901 74 Q CA -0.097 55.700 55.803 -0.009 0.000 0.938 74 Q CB 0.903 29.639 28.738 -0.003 0.000 1.081 74 Q HN 0.334 8.412 8.270 -0.007 0.188 0.517 75 L N -5.384 115.829 121.223 -0.017 0.000 2.161 75 L HA 0.441 4.852 4.340 -0.055 -0.103 0.248 75 L C -1.041 175.804 176.870 -0.042 0.000 1.088 75 L CA -1.644 53.173 54.840 -0.038 0.000 0.987 75 L CB 2.724 44.769 42.059 -0.024 0.000 1.563 75 L HN -0.965 7.075 8.230 -0.013 0.182 0.472 76 T N -0.195 114.320 114.554 -0.065 0.000 3.089 76 T HA 0.279 4.627 4.350 -0.002 0.000 0.340 76 T C -0.640 174.081 174.700 0.036 0.000 1.008 76 T CA -0.927 61.162 62.100 -0.019 0.000 1.096 76 T CB 0.670 69.526 68.868 -0.020 0.000 1.024 76 T HN 0.035 8.252 8.240 -0.116 -0.047 0.477 77 I N 7.364 127.967 120.570 0.055 0.000 2.494 77 I HA 0.079 4.582 4.170 0.166 -0.234 0.289 77 I C 0.089 176.307 176.117 0.169 0.000 1.106 77 I CA -1.423 59.944 61.300 0.111 0.000 1.369 77 I CB -1.460 36.551 38.000 0.018 0.000 1.410 77 I HN 0.328 8.553 8.210 0.024 0.000 0.523 78 I N 9.756 130.487 120.570 0.269 0.000 2.556 78 I HA -0.135 4.192 4.170 0.262 0.000 0.284 78 I C -0.886 175.404 176.117 0.288 0.000 1.114 78 I CA -0.319 61.159 61.300 0.297 0.000 1.418 78 I CB 1.109 39.332 38.000 0.371 0.000 1.394 78 I HN 1.011 9.288 8.210 0.319 0.124 0.552 79 E N 6.975 127.334 120.200 0.264 0.000 2.283 79 E HA 0.144 4.645 4.350 0.252 0.000 0.271 79 E C 0.266 177.026 176.600 0.267 0.000 1.031 79 E CA -0.344 56.200 56.400 0.240 0.000 0.868 79 E CB 1.138 30.947 29.700 0.180 0.000 1.094 79 E HN 0.158 8.672 8.360 0.257 0.000 0.401 80 G N 1.773 110.685 108.800 0.187 0.000 2.254 80 G HA2 -0.231 3.821 3.960 0.153 0.000 0.225 80 G HA3 -0.231 3.966 3.960 0.396 0.000 0.225 80 G C -1.113 173.674 174.900 -0.188 0.000 1.003 80 G CA -0.451 44.743 45.100 0.157 0.000 0.622 80 G HN 0.428 8.830 8.290 0.187 0.000 0.507 81 F N 3.534 123.126 119.950 -0.596 0.000 2.427 81 F HA 0.187 4.251 4.527 -0.772 0.000 0.346 81 F C -2.149 173.430 175.800 -0.367 0.000 1.120 81 F CA -0.810 56.731 58.000 -0.766 0.000 1.033 81 F CB 1.613 39.944 39.000 -1.115 0.000 1.126 81 F HN -0.599 7.551 8.300 -0.106 0.086 0.462 82 K N 7.356 127.274 120.400 -0.802 0.000 2.571 82 K HA 0.321 4.370 4.320 -0.718 -0.160 0.252 82 K C -1.538 174.637 176.600 -0.707 0.000 0.956 82 K CA -0.452 55.429 56.287 -0.677 0.000 0.822 82 K CB 2.912 35.173 32.500 -0.398 0.000 1.286 82 K HN 0.242 7.853 8.250 -1.065 0.000 0.439 83 R N 4.614 124.753 120.500 -0.602 0.000 2.566 83 R HA 0.197 4.318 4.340 -0.366 0.000 0.271 83 R C -2.469 173.647 176.300 -0.308 0.000 1.071 83 R CA -0.622 55.239 56.100 -0.398 0.000 0.915 83 R CB 3.661 33.755 30.300 -0.342 0.000 1.228 83 R HN 0.251 8.162 8.270 -0.598 0.000 0.449 84 E N 5.388 125.429 120.200 -0.266 0.000 2.212 84 E HA 0.836 5.143 4.350 -0.374 -0.181 0.268 84 E C -1.709 174.776 176.600 -0.192 0.000 0.902 84 E CA -2.061 54.169 56.400 -0.284 0.000 0.779 84 E CB 3.080 32.610 29.700 -0.283 0.000 1.172 84 E HN 0.101 8.321 8.360 -0.234 0.000 0.409 85 L N 1.554 122.646 121.223 -0.219 0.000 2.272 85 L HA 0.282 4.610 4.340 -0.020 0.000 0.289 85 L C -0.676 176.011 176.870 -0.305 0.000 1.032 85 L CA -1.038 53.737 54.840 -0.108 0.000 0.810 85 L CB 0.653 42.775 42.059 0.106 0.000 1.205 85 L HN 0.936 8.822 8.230 -0.345 0.136 0.422 86 N N 4.942 123.530 118.700 -0.187 0.000 2.417 86 N HA 0.422 5.103 4.740 -0.432 -0.199 0.274 86 N C -1.166 174.278 175.510 -0.109 0.000 0.987 86 N CA -0.585 52.312 53.050 -0.256 0.000 0.912 86 N CB 2.600 41.007 38.487 -0.133 0.000 1.177 86 N HN 0.424 8.776 8.380 -0.046 0.000 0.490 87 Y N -0.921 119.360 120.300 -0.031 0.000 2.521 87 Y HA 0.127 4.673 4.550 -0.006 0.000 0.326 87 Y C -2.373 173.521 175.900 -0.010 0.000 1.176 87 Y CA -1.529 56.565 58.100 -0.010 0.000 1.079 87 Y CB 1.079 39.546 38.460 0.013 0.000 1.341 87 Y HN -0.072 7.829 8.280 -0.632 0.000 0.456 88 V N 3.098 123.142 119.914 0.218 0.000 2.387 88 V HA -0.122 4.226 4.120 0.094 -0.171 0.260 88 V C -0.656 175.555 176.094 0.195 0.000 1.054 88 V CA 0.121 62.508 62.300 0.146 0.000 0.967 88 V CB 0.459 32.331 31.823 0.082 0.000 1.036 88 V HN 0.313 8.621 8.190 0.196 0.000 0.481 89 A N 8.818 131.762 122.820 0.206 0.000 1.935 89 A HA -0.011 4.420 4.320 0.185 0.000 0.211 89 A C 0.899 178.545 177.584 0.105 0.000 1.388 89 A CA 2.022 54.164 52.037 0.176 0.000 0.600 89 A CB 0.352 19.457 19.000 0.174 0.000 1.011 89 A HN -0.090 8.163 8.150 0.171 0.000 0.481 90 R N -2.258 118.292 120.500 0.083 0.000 2.062 90 R HA -0.099 4.276 4.340 0.059 0.000 0.229 90 R C -0.344 175.986 176.300 0.050 0.000 1.128 90 R CA 1.653 57.789 56.100 0.060 0.000 0.960 90 R CB 0.149 30.480 30.300 0.051 0.000 0.855 90 R HN 0.432 8.753 8.270 0.085 0.000 0.432 91 N N -3.798 114.932 118.700 0.049 0.000 2.425 91 N HA 0.029 4.793 4.740 0.040 0.000 0.237 91 N C -2.235 173.296 175.510 0.035 0.000 1.406 91 N CA -0.319 52.754 53.050 0.039 0.000 1.198 91 N CB 1.012 39.516 38.487 0.029 0.000 1.331 91 N HN -0.310 8.103 8.380 0.054 0.000 0.550 92 K N 0.203 120.628 120.400 0.041 0.000 2.571 92 K HA 0.318 4.651 4.320 0.021 0.000 0.252 92 K C -2.897 173.712 176.600 0.015 0.000 0.956 92 K CA -2.059 54.245 56.287 0.027 0.000 0.822 92 K CB 3.055 35.574 32.500 0.031 0.000 1.286 92 K HN -0.544 7.738 8.250 0.054 0.000 0.439 93 P HA -0.028 4.559 4.420 -0.033 -0.187 0.270 93 P C -1.107 176.112 177.300 -0.135 0.000 1.242 93 P CA -0.480 62.587 63.100 -0.054 0.000 0.768 93 P CB 0.220 31.893 31.700 -0.045 0.000 0.820 94 K N 5.509 125.755 120.400 -0.256 0.000 2.240 94 K HA 0.518 4.864 4.320 -0.254 -0.178 0.271 94 K C -0.048 176.269 176.600 -0.472 0.000 1.018 94 K CA -1.472 54.609 56.287 -0.343 0.000 0.874 94 K CB 2.180 34.476 32.500 -0.340 0.000 1.098 94 K HN 0.700 8.688 8.250 -0.281 0.094 0.458 95 T N 8.350 122.700 114.554 -0.339 0.000 2.727 95 T HA 0.206 4.529 4.350 -0.366 -0.192 0.298 95 T C -1.178 173.314 174.700 -0.346 0.000 0.942 95 T CA 0.048 61.955 62.100 -0.321 0.000 0.997 95 T CB 0.064 68.805 68.868 -0.211 0.000 0.917 95 T HN 1.056 9.025 8.240 -0.270 0.108 0.487 96 V N 9.397 129.056 119.914 -0.425 0.000 2.311 96 V HA 0.192 4.098 4.120 -0.403 -0.027 0.275 96 V C -1.343 174.381 176.094 -0.616 0.000 1.022 96 V CA -1.945 60.057 62.300 -0.496 0.000 0.830 96 V CB -0.079 31.418 31.823 -0.544 0.000 1.012 96 V HN 1.116 8.906 8.190 -0.453 0.128 0.452 97 I N 8.438 128.701 120.570 -0.512 0.000 2.472 97 I HA 0.088 4.070 4.170 -0.568 -0.152 0.290 97 I C -1.157 174.563 176.117 -0.661 0.000 1.016 97 I CA -0.676 60.265 61.300 -0.599 0.000 1.348 97 I CB 0.521 38.172 38.000 -0.582 0.000 1.417 97 I HN -0.162 7.835 8.210 -0.355 0.000 0.521 98 Y N 3.828 123.849 120.300 -0.465 0.000 2.391 98 Y HA 0.481 5.256 4.550 -0.017 -0.235 0.341 98 Y C -0.898 174.852 175.900 -0.250 0.000 0.965 98 Y CA -2.207 55.777 58.100 -0.194 0.000 1.067 98 Y CB 3.332 41.771 38.460 -0.035 0.000 1.199 98 Y HN 0.565 8.426 8.280 -0.531 0.101 0.450 99 W N 0.528 122.026 121.300 0.330 0.000 2.736 99 W HA 0.377 5.238 4.660 0.335 0.000 0.335 99 W C -1.439 175.175 176.519 0.158 0.000 1.059 99 W CA -1.326 56.166 57.345 0.245 0.000 1.226 99 W CB 4.680 34.239 29.460 0.166 0.000 1.416 99 W HN -0.101 8.442 8.180 0.605 0.000 0.505 100 L N 0.972 122.373 121.223 0.297 0.000 2.319 100 L HA 0.685 5.420 4.340 0.268 -0.234 0.280 100 L C -0.796 176.342 176.870 0.447 0.000 1.099 100 L CA -0.542 54.476 54.840 0.296 0.000 0.828 100 L CB -0.240 41.875 42.059 0.094 0.000 1.150 100 L HN 0.692 9.104 8.230 0.302 0.000 0.442 101 A N 2.305 125.348 122.820 0.371 0.000 2.414 101 A HA 0.732 5.279 4.320 0.061 -0.190 0.306 101 A C -2.316 174.929 177.584 -0.566 0.000 1.054 101 A CA -1.747 50.304 52.037 0.025 0.000 0.724 101 A CB 4.109 23.150 19.000 0.068 0.000 1.267 101 A HN 0.949 9.278 8.150 0.464 0.099 0.418 102 E N 3.635 123.431 120.200 -0.673 0.000 2.155 102 E HA 0.663 4.561 4.350 -1.032 -0.167 0.264 102 E C -0.997 175.432 176.600 -0.286 0.000 0.886 102 E CA -2.854 53.048 56.400 -0.829 0.000 0.752 102 E CB 3.634 32.808 29.700 -0.876 0.000 1.133 102 E HN -0.193 7.929 8.360 -0.348 0.029 0.414 103 V N 4.694 124.525 119.914 -0.140 0.000 2.521 103 V HA 0.202 4.510 4.120 -0.037 -0.210 0.286 103 V C 0.863 176.916 176.094 -0.069 0.000 1.034 103 V CA -0.951 61.323 62.300 -0.044 0.000 1.045 103 V CB -0.004 31.851 31.823 0.054 0.000 0.974 103 V HN 0.571 8.700 8.190 -0.103 0.000 0.480 104 K N 3.820 124.190 120.400 -0.051 0.000 2.209 104 K HA -0.182 4.109 4.320 -0.048 0.000 0.204 104 K C 0.663 177.241 176.600 -0.038 0.000 1.048 104 K CA 1.230 57.492 56.287 -0.043 0.000 0.940 104 K CB -0.275 32.207 32.500 -0.030 0.000 0.729 104 K HN 0.628 8.742 8.250 -0.040 0.111 0.451 105 D N -1.458 118.916 120.400 -0.043 0.000 2.217 105 D HA 0.206 4.834 4.640 -0.019 0.000 0.243 105 D C 0.448 176.708 176.300 -0.068 0.000 1.054 105 D CA -0.757 53.219 54.000 -0.041 0.000 0.838 105 D CB 1.554 42.327 40.800 -0.046 0.000 1.162 105 D HN -0.425 7.887 8.370 -0.044 0.031 0.472 106 Y N 6.241 126.422 120.300 -0.200 0.000 2.200 106 Y HA -0.216 4.110 4.550 -0.373 0.000 0.290 106 Y C -0.252 175.445 175.900 -0.339 0.000 1.137 106 Y CA 2.586 60.514 58.100 -0.287 0.000 1.163 106 Y CB 0.375 38.714 38.460 -0.202 0.000 0.988 106 Y HN 0.414 8.743 8.280 0.081 0.000 0.518 107 D N -3.079 117.166 120.400 -0.257 0.000 2.427 107 D HA 0.060 4.430 4.640 -0.451 0.000 0.224 107 D C -1.466 174.729 176.300 -0.175 0.000 1.157 107 D CA -1.243 52.583 54.000 -0.290 0.000 0.828 107 D CB -0.880 39.818 40.800 -0.170 0.000 0.974 107 D HN 0.042 8.362 8.370 -0.083 0.000 0.498 108 V N 1.334 121.146 119.914 -0.170 0.000 2.975 108 V HA -0.261 3.821 4.120 -0.063 0.000 0.300 108 V C -1.111 174.947 176.094 -0.059 0.000 1.186 108 V CA 1.249 63.496 62.300 -0.087 0.000 1.311 108 V CB 0.983 32.769 31.823 -0.061 0.000 0.917 108 V HN -0.767 7.078 8.190 -0.223 0.211 0.512 109 E N 6.194 126.371 120.200 -0.039 0.000 2.413 109 E HA -0.187 4.143 4.350 -0.033 0.000 0.263 109 E C -1.850 174.709 176.600 -0.068 0.000 1.015 109 E CA 0.589 56.966 56.400 -0.039 0.000 0.916 109 E CB 0.314 29.998 29.700 -0.027 0.000 0.947 109 E HN -0.086 8.254 8.360 -0.033 0.000 0.440 110 I N 3.197 123.694 120.570 -0.121 0.000 2.464 110 I HA 0.195 4.441 4.170 -0.236 -0.217 0.277 110 I C -0.876 175.133 176.117 -0.179 0.000 1.040 110 I CA -1.975 59.156 61.300 -0.282 0.000 1.153 110 I CB -0.270 37.227 38.000 -0.839 0.000 1.274 110 I HN 0.200 8.365 8.210 -0.076 0.000 0.469 111 R N 7.517 127.949 120.500 -0.113 0.000 2.278 111 R HA 0.257 4.573 4.340 -0.040 0.000 0.322 111 R C -1.559 174.714 176.300 -0.045 0.000 1.058 111 R CA -1.122 54.945 56.100 -0.056 0.000 0.991 111 R CB -0.021 30.259 30.300 -0.032 0.000 1.140 111 R HN 0.732 8.865 8.270 -0.107 0.074 0.518 112 L N 1.789 122.997 121.223 -0.025 0.000 2.469 112 L HA -0.005 4.417 4.340 0.014 -0.074 0.253 112 L C 0.147 177.027 176.870 0.016 0.000 1.143 112 L CA -0.776 54.075 54.840 0.018 0.000 0.804 112 L CB 0.823 42.922 42.059 0.066 0.000 1.214 112 L HN 0.071 8.292 8.230 -0.015 0.000 0.476 113 S N -1.588 114.152 115.700 0.067 0.000 2.801 113 S HA 0.273 4.689 4.470 -0.089 0.000 0.312 113 S C 1.244 175.819 174.600 -0.041 0.000 1.112 113 S CA -1.740 56.465 58.200 0.008 0.000 0.943 113 S CB 2.254 65.523 63.200 0.114 0.000 1.269 113 S HN 0.255 8.664 8.310 0.164 0.000 0.558 114 H N 1.749 120.822 119.070 0.005 0.000 2.456 114 H HA -0.180 4.368 4.556 -0.013 0.000 0.296 114 H C 1.564 176.846 175.328 -0.077 0.000 1.079 114 H CA 3.483 59.518 56.048 -0.023 0.000 1.322 114 H CB -0.018 29.731 29.762 -0.021 0.000 1.388 114 H HN 0.592 8.952 8.280 0.134 0.000 0.538 115 E N -3.145 117.048 120.200 -0.013 0.000 2.482 115 E HA -0.118 4.120 4.350 -0.186 0.000 0.196 115 E C -0.355 175.896 176.600 -0.581 0.000 1.047 115 E CA 0.655 56.890 56.400 -0.274 0.000 0.869 115 E CB 0.056 29.558 29.700 -0.331 0.000 0.836 115 E HN 0.366 8.733 8.360 0.057 0.027 0.520 116 H N -2.966 116.086 119.070 -0.029 0.000 2.877 116 H HA 0.364 5.000 4.556 -0.134 -0.161 0.347 116 H C -1.022 174.258 175.328 -0.081 0.000 1.042 116 H CA -0.613 55.387 56.048 -0.080 0.000 1.276 116 H CB 2.616 32.346 29.762 -0.053 0.000 1.681 116 H HN -0.397 7.665 8.280 -0.031 0.199 0.521 117 Q N 2.643 122.430 119.800 -0.022 0.000 2.378 117 Q HA 0.103 4.433 4.340 -0.017 0.000 0.216 117 Q C -0.406 175.577 176.000 -0.029 0.000 0.892 117 Q CA 0.349 56.124 55.803 -0.047 0.000 0.931 117 Q CB 1.673 30.350 28.738 -0.102 0.000 1.086 117 Q HN -0.002 8.213 8.270 -0.092 0.000 0.528 118 A N -2.216 120.572 122.820 -0.053 0.000 2.610 118 A HA 0.344 4.732 4.320 0.113 0.000 0.291 118 A C -2.797 174.854 177.584 0.111 0.000 1.086 118 A CA -0.555 51.489 52.037 0.012 0.000 0.677 118 A CB 1.890 20.851 19.000 -0.066 0.000 1.278 118 A HN -0.697 7.390 8.150 -0.104 0.000 0.414 119 Y N -4.388 116.006 120.300 0.156 0.000 2.705 119 Y HA 1.037 5.885 4.550 0.299 -0.118 0.332 119 Y C -1.914 174.189 175.900 0.337 0.000 1.157 119 Y CA -1.988 56.254 58.100 0.237 0.000 1.091 119 Y CB 3.557 42.035 38.460 0.029 0.000 1.301 119 Y HN 0.060 8.310 8.280 -0.051 0.000 0.488 120 R N -3.053 117.565 120.500 0.197 0.000 2.692 120 R HA 0.193 4.472 4.340 -0.103 0.000 0.269 120 R C -2.923 173.301 176.300 -0.126 0.000 1.030 120 R CA -0.793 55.267 56.100 -0.066 0.000 0.882 120 R CB 4.816 34.889 30.300 -0.378 0.000 1.250 120 R HN 0.605 8.936 8.270 0.257 0.093 0.465 121 W N 1.848 123.167 121.300 0.031 0.000 2.463 121 W HA 0.594 5.536 4.660 0.115 -0.212 0.316 121 W C -0.785 175.741 176.519 0.012 0.000 1.004 121 W CA -1.093 56.291 57.345 0.065 0.000 1.309 121 W CB 0.965 30.467 29.460 0.071 0.000 1.288 121 W HN 0.298 8.596 8.180 0.197 0.000 0.423 122 L N 1.003 122.336 121.223 0.184 0.000 2.341 122 L HA 0.516 4.919 4.340 0.105 0.000 0.254 122 L C -0.157 176.777 176.870 0.108 0.000 1.040 122 L CA -1.907 52.996 54.840 0.105 0.000 0.837 122 L CB 2.989 45.053 42.059 0.008 0.000 1.425 122 L HN 0.093 8.421 8.230 0.162 0.000 0.414 123 G N -1.209 107.625 108.800 0.056 0.000 2.481 123 G HA2 0.026 4.046 3.960 -0.143 0.000 0.251 123 G HA3 0.026 3.985 3.960 -0.001 0.000 0.251 123 G C 0.135 175.149 174.900 0.190 0.000 1.492 123 G CA -0.055 45.051 45.100 0.010 0.000 1.060 123 G HN -0.005 8.312 8.290 0.044 0.000 0.553 124 L N 0.394 121.730 121.223 0.188 0.000 2.068 124 L HA -0.272 4.360 4.340 0.487 0.000 0.204 124 L C 1.464 178.403 176.870 0.115 0.000 1.076 124 L CA 2.882 57.886 54.840 0.272 0.000 0.753 124 L CB -0.225 41.932 42.059 0.163 0.000 0.910 124 L HN 0.471 8.741 8.230 0.066 0.000 0.439 125 E N -2.874 117.354 120.200 0.047 0.000 2.058 125 E HA -0.460 3.899 4.350 0.014 0.000 0.194 125 E C 1.973 178.584 176.600 0.018 0.000 0.997 125 E CA 3.546 59.957 56.400 0.018 0.000 0.801 125 E CB -1.401 28.297 29.700 -0.002 0.000 0.746 125 E HN 0.050 8.425 8.360 0.026 0.000 0.450 126 E N -0.483 119.728 120.200 0.017 0.000 2.028 126 E HA -0.187 4.144 4.350 -0.032 0.000 0.190 126 E C 1.882 178.473 176.600 -0.015 0.000 0.984 126 E CA 2.145 58.535 56.400 -0.017 0.000 0.800 126 E CB -0.951 28.727 29.700 -0.036 0.000 0.758 126 E HN 0.134 8.510 8.360 0.027 0.000 0.448 127 A N -0.582 122.268 122.820 0.051 0.000 2.032 127 A HA -0.314 4.012 4.320 0.009 0.000 0.221 127 A C 2.224 179.832 177.584 0.039 0.000 1.165 127 A CA 3.171 55.247 52.037 0.065 0.000 0.645 127 A CB -0.854 18.273 19.000 0.212 0.000 0.807 127 A HN -0.153 8.057 8.150 0.100 0.000 0.453 128 C N -3.404 115.921 119.300 0.042 0.000 2.485 128 C HA -0.235 4.248 4.460 0.039 0.000 0.278 128 C C 1.022 176.036 174.990 0.039 0.000 1.356 128 C CA 3.424 62.464 59.018 0.037 0.000 1.747 128 C CB -0.020 27.738 27.740 0.030 0.000 2.001 128 C HN -0.035 8.094 8.230 0.053 0.133 0.501 129 Q N 1.065 120.875 119.800 0.017 0.000 2.079 129 Q HA -0.273 4.079 4.340 0.021 0.000 0.200 129 Q C 1.843 177.861 176.000 0.029 0.000 0.974 129 Q CA 2.621 58.431 55.803 0.011 0.000 0.840 129 Q CB -0.717 28.011 28.738 -0.016 0.000 0.898 129 Q HN -0.300 7.758 8.270 0.008 0.217 0.430 130 L N -1.754 119.465 121.223 -0.007 0.000 2.095 130 L HA -0.053 4.420 4.340 0.070 -0.091 0.204 130 L C 1.767 178.791 176.870 0.256 0.000 1.080 130 L CA 2.258 57.116 54.840 0.030 0.000 0.759 130 L CB 0.498 42.346 42.059 -0.353 0.000 0.914 130 L HN 0.297 8.500 8.230 -0.044 0.000 0.439 131 A N -2.711 120.231 122.820 0.203 0.000 2.958 131 A HA 0.068 4.694 4.320 0.369 -0.085 0.247 131 A C -0.523 177.220 177.584 0.265 0.000 1.679 131 A CA -1.623 50.572 52.037 0.263 0.000 1.345 131 A CB -1.996 17.094 19.000 0.150 0.000 1.013 131 A HN -0.489 7.729 8.150 0.112 0.000 0.641 132 Q N -1.962 117.998 119.800 0.267 0.000 2.268 132 Q HA -0.426 3.960 4.340 0.076 0.000 0.213 132 Q C 0.228 176.269 176.000 0.068 0.000 0.995 132 Q CA 2.101 57.977 55.803 0.121 0.000 0.901 132 Q CB -0.259 28.505 28.738 0.043 0.000 0.921 132 Q HN -0.370 7.978 8.270 0.305 0.105 0.421 133 F N -0.246 119.699 119.950 -0.008 0.000 2.539 133 F HA -0.137 4.345 4.527 -0.075 0.000 0.393 133 F C 1.381 177.159 175.800 -0.036 0.000 1.032 133 F CA 0.183 58.146 58.000 -0.061 0.000 1.120 133 F CB -0.310 38.611 39.000 -0.133 0.000 1.014 133 F HN -0.466 8.239 8.300 0.731 0.034 0.546 134 K N 5.952 126.388 120.400 0.060 0.000 2.034 134 K HA -0.573 3.771 4.320 0.040 0.000 0.214 134 K C 1.477 178.128 176.600 0.084 0.000 1.051 134 K CA 4.374 60.691 56.287 0.050 0.000 0.931 134 K CB -0.331 32.179 32.500 0.016 0.000 0.715 134 K HN 0.372 8.607 8.250 -0.024 0.000 0.446 135 E N -2.319 117.948 120.200 0.113 0.000 2.086 135 E HA -0.353 4.071 4.350 0.124 0.000 0.200 135 E C 2.549 179.238 176.600 0.149 0.000 1.012 135 E CA 3.328 59.816 56.400 0.147 0.000 0.812 135 E CB -0.720 29.109 29.700 0.215 0.000 0.743 135 E HN 0.466 8.889 8.360 0.106 0.000 0.453 136 M N -1.494 118.192 119.600 0.143 0.000 2.123 136 M HA -0.231 4.289 4.480 0.068 0.000 0.263 136 M C 2.124 178.431 176.300 0.011 0.000 1.069 136 M CA 2.365 57.708 55.300 0.071 0.000 1.133 136 M CB -0.433 32.205 32.600 0.063 0.000 1.356 136 M HN -0.515 7.792 8.290 0.171 0.086 0.415 137 K N -0.192 120.236 120.400 0.046 0.000 2.160 137 K HA -0.298 4.025 4.320 0.005 0.000 0.206 137 K C 2.658 179.263 176.600 0.008 0.000 1.047 137 K CA 3.440 59.740 56.287 0.022 0.000 0.930 137 K CB -0.410 32.113 32.500 0.038 0.000 0.720 137 K HN -0.034 8.208 8.250 0.086 0.060 0.450 138 A N -1.546 121.292 122.820 0.030 0.000 1.874 138 A HA -0.226 4.117 4.320 0.039 0.000 0.214 138 A C 1.108 178.717 177.584 0.042 0.000 1.189 138 A CA 2.927 54.988 52.037 0.041 0.000 0.615 138 A CB -0.622 18.411 19.000 0.055 0.000 0.830 138 A HN -0.161 7.885 8.150 0.049 0.133 0.443 139 A N 0.158 122.998 122.820 0.032 0.000 1.892 139 A HA -0.274 4.250 4.320 0.164 -0.105 0.218 139 A C 2.304 179.806 177.584 -0.138 0.000 1.188 139 A CA 3.000 55.048 52.037 0.018 0.000 0.631 139 A CB -0.486 18.463 19.000 -0.086 0.000 0.822 139 A HN -0.380 7.729 8.150 0.046 0.068 0.447 140 L N -4.626 116.430 121.223 -0.279 0.000 2.217 140 L HA -0.318 3.518 4.340 -0.840 0.000 0.211 140 L C 2.417 179.137 176.870 -0.250 0.000 1.107 140 L CA 3.039 57.563 54.840 -0.527 0.000 0.783 140 L CB -0.649 41.090 42.059 -0.533 0.000 0.919 140 L HN 0.085 8.187 8.230 -0.214 0.000 0.442 141 Q N -0.344 119.417 119.800 -0.065 0.000 2.016 141 Q HA -0.351 4.019 4.340 0.050 0.000 0.200 141 Q C 2.716 178.778 176.000 0.103 0.000 0.978 141 Q CA 3.497 59.321 55.803 0.036 0.000 0.833 141 Q CB -0.082 28.681 28.738 0.041 0.000 0.895 141 Q HN -0.409 7.681 8.270 -0.062 0.142 0.427 142 E N -0.981 119.310 120.200 0.151 0.000 2.150 142 E HA -0.300 4.213 4.350 0.272 0.000 0.193 142 E C 2.445 179.216 176.600 0.286 0.000 0.985 142 E CA 2.412 59.003 56.400 0.318 0.000 0.814 142 E CB -0.490 29.478 29.700 0.446 0.000 0.752 142 E HN 0.690 9.014 8.360 0.126 0.111 0.466 143 G N -0.230 108.524 108.800 -0.077 0.000 2.480 143 G HA2 -0.393 2.896 3.960 -1.119 0.000 0.216 143 G HA3 -0.393 3.271 3.960 -0.495 0.000 0.216 143 G C 0.736 175.572 174.900 -0.106 0.000 1.200 143 G CA 2.269 47.095 45.100 -0.456 0.000 0.782 143 G HN -0.249 7.903 8.290 -0.056 0.105 0.554 144 H N 2.931 122.020 119.070 0.032 0.000 2.457 144 H HA -0.158 4.397 4.556 -0.002 0.000 0.294 144 H C 2.233 177.588 175.328 0.044 0.000 1.064 144 H CA 3.514 59.606 56.048 0.074 0.000 1.330 144 H CB 0.420 30.286 29.762 0.173 0.000 1.395 144 H HN -0.590 7.825 8.280 0.225 0.000 0.541 145 Q N -0.207 119.753 119.800 0.265 0.000 2.079 145 Q HA -0.295 4.186 4.340 0.236 0.000 0.200 145 Q C 1.837 177.947 176.000 0.183 0.000 0.974 145 Q CA 2.499 58.438 55.803 0.226 0.000 0.840 145 Q CB -0.479 28.388 28.738 0.215 0.000 0.898 145 Q HN -0.505 7.794 8.270 0.247 0.120 0.430 146 F N -0.681 119.321 119.950 0.087 0.000 2.098 146 F HA -0.211 4.389 4.527 0.121 0.000 0.294 146 F C 2.031 177.823 175.800 -0.012 0.000 1.107 146 F CA 3.026 61.087 58.000 0.102 0.000 1.234 146 F CB 0.769 39.946 39.000 0.294 0.000 1.002 146 F HN 0.038 8.446 8.300 0.362 0.109 0.472 147 L N -1.158 120.085 121.223 0.034 0.000 2.129 147 L HA -0.533 3.757 4.340 -0.083 0.000 0.212 147 L C 2.355 179.085 176.870 -0.234 0.000 1.087 147 L CA 3.179 57.928 54.840 -0.152 0.000 0.757 147 L CB -0.790 41.071 42.059 -0.330 0.000 0.896 147 L HN 0.253 8.549 8.230 0.110 0.000 0.434 148 C N -3.882 115.286 119.300 -0.221 0.000 2.437 148 C HA -0.280 4.064 4.460 -0.193 0.000 0.283 148 C C 1.063 175.966 174.990 -0.146 0.000 1.424 148 C CA 2.497 61.412 59.018 -0.172 0.000 1.782 148 C CB -0.360 27.331 27.740 -0.082 0.000 1.833 148 C HN -0.340 7.762 8.230 -0.179 0.020 0.532 149 S N -0.755 114.816 115.700 -0.215 0.000 2.524 149 S HA -0.018 4.365 4.470 -0.144 0.000 0.216 149 S C -0.458 173.983 174.600 -0.266 0.000 0.987 149 S CA 1.053 59.114 58.200 -0.232 0.000 0.909 149 S CB 0.076 63.105 63.200 -0.285 0.000 0.781 149 S HN -0.019 7.929 8.310 -0.264 0.203 0.521 150 I N 0.140 120.537 120.570 -0.288 0.000 4.760 150 I HA 0.098 4.154 4.170 -0.191 0.000 0.197 150 I C 0.078 176.132 176.117 -0.105 0.000 1.545 150 I CA -0.288 60.892 61.300 -0.200 0.000 1.246 150 I CB 0.754 38.652 38.000 -0.171 0.000 1.667 150 I HN -0.654 7.198 8.210 -0.299 0.179 0.669 151 E N -0.015 120.150 120.200 -0.057 0.000 3.952 151 E HA 0.152 4.476 4.350 -0.044 0.000 0.223 151 E C -0.554 176.041 176.600 -0.008 0.000 1.295 151 E CA 0.140 56.521 56.400 -0.033 0.000 1.670 151 E CB 0.422 30.110 29.700 -0.020 0.000 1.588 151 E HN -0.032 8.304 8.360 -0.039 0.000 0.664 152 A N -2.603 120.227 122.820 0.017 0.000 1.602 152 A HA 0.157 4.509 4.320 0.054 0.000 0.198 152 A C -0.794 176.828 177.584 0.062 0.000 1.957 152 A CA -0.136 51.926 52.037 0.041 0.000 1.550 152 A CB 1.005 20.020 19.000 0.026 0.000 1.537 152 A HN -0.343 7.817 8.150 0.017 0.000 0.312 153 L N 0.000 121.253 121.223 0.050 0.000 2.949 153 L HA 0.000 4.370 4.340 0.050 0.000 0.249 153 L CA 0.000 54.876 54.840 0.059 0.000 0.813 153 L CB 0.000 42.114 42.059 0.091 0.000 0.961 153 L HN 0.000 8.251 8.230 0.035 0.000 0.502