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 1wj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASR PHQWQTDEEG VRTGKCSFPV KYLGHVEVDE SRGMHICEDA DATA SEQUENCE VKRLKATGKK AVKAVLWVSA DGLRVVDEKT KDLIVDQTIE KVSFCAPDRN DATA SEQUENCE FDRAFSYICR DGTTRRWICH CFMAVKDTGE RLSHAVGCAF AACLERKQKR DATA SEQUENCE SGPSSG 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 -0.006 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.929 116.620 115.700 -0.015 0.000 3.472 2 S HA 0.333 4.790 4.470 -0.021 0.000 0.247 2 S C 0.623 175.209 174.600 -0.023 0.000 1.084 2 S CA 0.135 58.322 58.200 -0.022 0.000 0.795 2 S CB 1.142 64.325 63.200 -0.030 0.000 0.892 2 S HN 0.406 8.708 8.310 -0.012 0.000 0.513 3 S N 0.017 115.704 115.700 -0.021 0.000 4.419 3 S HA -0.030 4.437 4.470 -0.005 0.000 0.161 3 S C -0.361 174.237 174.600 -0.004 0.000 1.008 3 S CA 0.479 58.670 58.200 -0.015 0.000 1.336 3 S CB 0.613 63.792 63.200 -0.035 0.000 1.536 3 S HN -0.146 8.153 8.310 -0.019 0.000 0.429 4 G N 1.835 110.624 108.800 -0.018 0.000 2.916 4 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.533 4 G HA3 -0.192 3.774 3.960 0.010 0.000 0.533 4 G C -2.006 172.911 174.900 0.029 0.000 1.516 4 G CA -0.322 44.777 45.100 -0.002 0.000 0.944 4 G HN -0.107 8.161 8.290 -0.037 0.000 0.555 5 S N -0.635 115.102 115.700 0.062 0.000 2.651 5 S HA 0.337 4.924 4.470 0.194 0.000 0.279 5 S C -1.391 173.295 174.600 0.142 0.000 1.148 5 S CA -0.895 57.403 58.200 0.163 0.000 0.837 5 S CB 2.499 65.847 63.200 0.248 0.000 1.138 5 S HN -0.045 8.293 8.310 0.046 0.000 0.478 6 S N 1.759 117.560 115.700 0.168 0.000 2.354 6 S HA 0.104 4.632 4.470 0.097 0.000 0.306 6 S C -0.585 174.056 174.600 0.068 0.000 0.900 6 S CA 0.746 59.006 58.200 0.100 0.000 0.921 6 S CB 0.841 64.082 63.200 0.067 0.000 1.209 6 S HN 0.142 8.591 8.310 0.231 0.000 0.433 7 G N 1.751 110.579 108.800 0.047 0.000 2.448 7 G HA2 0.317 4.258 3.960 -0.032 0.000 0.285 7 G HA3 0.317 4.260 3.960 -0.028 0.000 0.285 7 G C -1.853 173.047 174.900 0.001 0.000 1.176 7 G CA 0.068 45.164 45.100 -0.006 0.000 0.852 7 G HN -0.039 8.289 8.290 0.064 0.000 0.530 8 A N 1.337 124.151 122.820 -0.010 0.000 2.567 8 A HA 0.028 4.347 4.320 -0.001 0.000 0.291 8 A C -0.711 176.869 177.584 -0.007 0.000 1.048 8 A CA -0.525 51.511 52.037 -0.002 0.000 0.661 8 A CB 1.010 20.015 19.000 0.007 0.000 1.288 8 A HN -0.089 8.047 8.150 -0.023 0.000 0.424 9 S N 0.465 116.162 115.700 -0.004 0.000 2.572 9 S HA 0.063 4.528 4.470 -0.009 0.000 0.267 9 S C -0.390 174.208 174.600 -0.003 0.000 1.361 9 S CA 0.776 58.972 58.200 -0.006 0.000 1.009 9 S CB 0.422 63.618 63.200 -0.006 0.000 0.888 9 S HN 0.082 8.391 8.310 -0.002 0.000 0.553 10 R N 1.584 122.082 120.500 -0.003 0.000 2.710 10 R HA 0.391 4.733 4.340 0.003 0.000 0.270 10 R C -1.932 174.361 176.300 -0.012 0.000 1.021 10 R CA -2.040 54.062 56.100 0.004 0.000 0.889 10 R CB 0.228 30.543 30.300 0.025 0.000 1.243 10 R HN 0.174 8.440 8.270 -0.007 0.000 0.464 11 P HA 0.053 4.420 4.420 -0.090 0.000 0.214 11 P C -0.476 176.756 177.300 -0.113 0.000 1.167 11 P CA 0.747 63.777 63.100 -0.116 0.000 0.882 11 P CB 0.272 31.847 31.700 -0.209 0.000 0.777 12 H N -1.634 117.440 119.070 0.007 0.000 2.767 12 H HA -0.083 4.479 4.556 0.010 0.000 0.380 12 H C -1.193 174.148 175.328 0.022 0.000 1.409 12 H CA 0.081 56.138 56.048 0.015 0.000 1.463 12 H CB 1.104 30.879 29.762 0.021 0.000 1.514 12 H HN -0.488 7.767 8.280 -0.041 0.000 0.619 13 Q N -1.832 118.099 119.800 0.219 0.000 2.527 13 Q HA 0.026 4.405 4.340 0.066 0.000 0.252 13 Q C -0.034 176.029 176.000 0.106 0.000 0.827 13 Q CA 1.119 57.019 55.803 0.162 0.000 0.979 13 Q CB 1.415 30.303 28.738 0.251 0.000 1.248 13 Q HN 0.269 8.704 8.270 0.274 0.000 0.578 14 W N -2.877 118.285 121.300 -0.231 0.000 2.780 14 W HA 0.089 4.481 4.660 -0.448 0.000 0.272 14 W C 1.736 178.070 176.519 -0.309 0.000 1.116 14 W CA 1.571 58.611 57.345 -0.507 0.000 1.600 14 W CB -0.178 28.745 29.460 -0.896 0.000 1.086 14 W HN -0.142 8.233 8.180 0.325 0.000 0.584 15 Q N 1.571 121.376 119.800 0.008 0.000 2.133 15 Q HA -0.466 3.941 4.340 0.112 0.000 0.208 15 Q C 2.089 178.102 176.000 0.021 0.000 0.991 15 Q CA 3.916 59.698 55.803 -0.035 0.000 0.867 15 Q CB -0.791 27.682 28.738 -0.441 0.000 0.911 15 Q HN 0.259 8.532 8.270 0.006 0.000 0.417 16 T N -1.585 113.003 114.554 0.058 0.000 2.778 16 T HA -0.324 4.073 4.350 0.078 0.000 0.269 16 T C 1.117 175.855 174.700 0.063 0.000 1.050 16 T CA 3.240 65.386 62.100 0.076 0.000 1.137 16 T CB -0.713 68.211 68.868 0.093 0.000 0.860 16 T HN 0.043 8.341 8.240 0.104 0.004 0.468 17 D N -1.309 119.136 120.400 0.075 0.000 2.323 17 D HA -0.011 4.672 4.640 0.073 0.000 0.209 17 D C 1.645 178.013 176.300 0.113 0.000 0.973 17 D CA 2.450 56.504 54.000 0.090 0.000 0.874 17 D CB -0.328 40.509 40.800 0.061 0.000 0.930 17 D HN 0.372 8.627 8.370 0.074 0.160 0.521 18 E N -1.126 119.170 120.200 0.159 0.000 2.358 18 E HA -0.238 4.132 4.350 0.033 0.000 0.195 18 E C 0.664 177.292 176.600 0.046 0.000 1.010 18 E CA 1.802 58.258 56.400 0.094 0.000 0.856 18 E CB 0.030 29.812 29.700 0.136 0.000 0.795 18 E HN 0.002 8.282 8.360 0.197 0.198 0.504 19 E N -3.199 117.031 120.200 0.049 0.000 2.110 19 E HA 0.050 4.418 4.350 0.030 0.000 0.193 19 E C 2.196 178.823 176.600 0.044 0.000 0.950 19 E CA 1.183 57.606 56.400 0.038 0.000 0.840 19 E CB 0.754 30.477 29.700 0.038 0.000 0.809 19 E HN -0.702 7.541 8.360 0.060 0.153 0.465 20 G N -0.573 108.257 108.800 0.052 0.000 2.516 20 G HA2 -0.232 3.805 3.960 0.061 0.000 0.221 20 G HA3 -0.232 3.895 3.960 0.051 -0.136 0.221 20 G C 1.378 176.318 174.900 0.066 0.000 1.107 20 G CA 2.092 47.227 45.100 0.058 0.000 0.747 20 G HN -0.033 8.289 8.290 0.053 0.000 0.567 21 V N 1.430 121.376 119.914 0.052 0.000 2.788 21 V HA -0.032 4.318 4.120 0.053 -0.198 0.251 21 V C -0.093 176.020 176.094 0.031 0.000 1.068 21 V CA 1.241 63.566 62.300 0.042 0.000 1.090 21 V CB 0.407 32.244 31.823 0.024 0.000 0.710 21 V HN -0.715 7.447 8.190 0.048 0.057 0.467 22 R N -2.491 118.026 120.500 0.029 0.000 2.167 22 R HA 0.152 4.501 4.340 0.014 0.000 0.201 22 R C 1.862 178.178 176.300 0.026 0.000 1.024 22 R CA 2.146 58.258 56.100 0.021 0.000 1.053 22 R CB 0.219 30.528 30.300 0.015 0.000 0.987 22 R HN 0.429 8.552 8.270 0.033 0.166 0.493 23 T N -3.266 111.309 114.554 0.035 0.000 2.809 23 T HA -0.123 4.245 4.350 0.031 0.000 0.260 23 T C 0.632 175.364 174.700 0.052 0.000 1.039 23 T CA 1.602 63.726 62.100 0.039 0.000 1.141 23 T CB 1.437 70.330 68.868 0.041 0.000 0.869 23 T HN 0.234 8.356 8.240 0.038 0.142 0.437 24 G N 0.975 109.818 108.800 0.073 0.000 2.857 24 G HA2 -0.183 3.902 3.960 0.120 0.000 0.166 24 G HA3 -0.183 3.832 3.960 0.091 0.000 0.166 24 G C -2.123 172.877 174.900 0.168 0.000 1.060 24 G CA -0.096 45.070 45.100 0.111 0.000 0.976 24 G HN -0.521 7.685 8.290 0.070 0.126 0.549 25 K N -2.706 117.782 120.400 0.147 0.000 3.537 25 K HA 0.195 4.622 4.320 0.178 0.000 0.147 25 K C -1.795 174.797 176.600 -0.013 0.000 0.968 25 K CA 0.022 56.367 56.287 0.097 0.000 0.879 25 K CB -0.375 32.170 32.500 0.075 0.000 0.691 25 K HN 0.163 8.310 8.250 0.114 0.172 0.416 26 C N 3.217 122.519 119.300 0.004 0.000 2.627 26 C HA 0.281 4.757 4.460 0.027 0.000 0.369 26 C C -1.767 173.134 174.990 -0.150 0.000 1.246 26 C CA -2.332 56.692 59.018 0.010 0.000 1.663 26 C CB -1.216 26.575 27.740 0.085 0.000 1.778 26 C HN -0.112 8.173 8.230 0.092 0.000 0.516 27 S N 3.699 119.130 115.700 -0.448 0.000 2.526 27 S HA 0.965 4.955 4.470 -1.149 -0.210 0.293 27 S C -1.194 173.070 174.600 -0.561 0.000 1.092 27 S CA -1.598 56.012 58.200 -0.983 0.000 0.980 27 S CB 2.752 64.641 63.200 -2.185 0.000 1.048 27 S HN -0.763 7.307 8.310 -0.400 0.000 0.483 28 F N -3.183 116.522 119.950 -0.409 0.000 2.629 28 F HA 0.546 4.911 4.527 -0.270 0.000 0.316 28 F C -2.927 172.762 175.800 -0.185 0.000 1.081 28 F CA -3.859 53.978 58.000 -0.271 0.000 0.954 28 F CB 0.362 39.225 39.000 -0.228 0.000 1.337 28 F HN 0.165 7.465 8.300 -1.667 0.000 0.474 29 P HA 0.143 4.565 4.420 0.004 0.000 0.276 29 P C -1.374 175.989 177.300 0.104 0.000 1.264 29 P CA -0.163 62.961 63.100 0.040 0.000 0.769 29 P CB -0.871 30.849 31.700 0.033 0.000 0.840 30 V N -1.415 118.561 119.914 0.104 0.000 3.165 30 V HA 0.597 4.909 4.120 0.160 -0.096 0.309 30 V C -2.573 173.626 176.094 0.175 0.000 1.267 30 V CA -3.174 59.228 62.300 0.171 0.000 1.067 30 V CB 4.361 36.332 31.823 0.246 0.000 1.082 30 V HN 0.269 8.501 8.190 0.069 0.000 0.451 31 K N -1.738 118.788 120.400 0.210 0.000 2.316 31 K HA 0.805 5.459 4.320 0.166 -0.235 0.251 31 K C -1.114 175.626 176.600 0.233 0.000 0.934 31 K CA -2.023 54.370 56.287 0.176 0.000 0.802 31 K CB 3.499 36.057 32.500 0.097 0.000 1.171 31 K HN -0.014 8.255 8.250 0.236 0.123 0.426 32 Y N 4.869 125.168 120.300 -0.002 0.000 2.454 32 Y HA 0.149 4.520 4.550 -0.297 0.000 0.345 32 Y C -0.446 175.313 175.900 -0.234 0.000 0.970 32 Y CA -2.513 55.491 58.100 -0.160 0.000 1.204 32 Y CB -0.294 38.112 38.460 -0.089 0.000 1.122 32 Y HN 0.033 8.520 8.280 0.241 -0.061 0.514 33 L N 7.570 128.587 121.223 -0.344 0.000 2.023 33 L HA -0.155 3.986 4.340 -0.331 0.000 0.205 33 L C 0.335 176.778 176.870 -0.712 0.000 1.073 33 L CA 1.720 56.302 54.840 -0.430 0.000 0.745 33 L CB 0.635 42.502 42.059 -0.320 0.000 0.900 33 L HN -0.370 7.682 8.230 -0.296 0.000 0.435 34 G N -6.908 101.340 108.800 -0.920 0.000 2.340 34 G HA2 -0.072 2.875 3.960 -1.688 0.000 0.282 34 G HA3 -0.072 3.376 3.960 -0.853 0.000 0.282 34 G C -3.461 171.014 174.900 -0.708 0.000 1.312 34 G CA -0.751 43.715 45.100 -1.057 0.000 0.942 34 G HN -0.898 6.939 8.290 -0.755 0.000 0.495 35 H N -1.668 117.093 119.070 -0.515 0.000 2.529 35 H HA 0.861 5.148 4.556 -0.727 -0.167 0.348 35 H C -1.065 174.057 175.328 -0.343 0.000 1.079 35 H CA -2.442 53.232 56.048 -0.622 0.000 1.198 35 H CB 2.565 31.791 29.762 -0.893 0.000 1.521 35 H HN -0.134 7.565 8.280 -0.968 0.000 0.514 36 V N -2.215 117.626 119.914 -0.122 0.000 3.046 36 V HA 0.543 4.637 4.120 -0.042 0.000 0.316 36 V C -1.193 174.882 176.094 -0.032 0.000 1.104 36 V CA -3.020 59.239 62.300 -0.068 0.000 1.006 36 V CB 3.337 35.110 31.823 -0.083 0.000 1.058 36 V HN 0.828 8.801 8.190 -0.176 0.112 0.440 37 E N 0.894 121.089 120.200 -0.008 0.000 2.318 37 E HA 0.321 4.697 4.350 0.042 0.000 0.265 37 E C -0.078 176.545 176.600 0.038 0.000 1.069 37 E CA -0.111 56.304 56.400 0.026 0.000 0.893 37 E CB 1.444 31.159 29.700 0.025 0.000 1.076 37 E HN 0.097 8.450 8.360 -0.013 0.000 0.414 38 V N -2.741 117.217 119.914 0.074 0.000 3.139 38 V HA 0.550 4.690 4.120 0.033 0.000 0.310 38 V C -0.791 175.335 176.094 0.052 0.000 1.260 38 V CA -2.689 59.644 62.300 0.055 0.000 1.064 38 V CB 2.615 34.473 31.823 0.059 0.000 1.160 38 V HN -0.426 7.833 8.190 0.115 0.000 0.470 39 D N -1.750 118.656 120.400 0.010 0.000 2.412 39 D HA 0.020 4.676 4.640 0.026 0.000 0.298 39 D C 0.888 177.140 176.300 -0.080 0.000 1.136 39 D CA 1.127 55.123 54.000 -0.005 0.000 0.988 39 D CB 1.559 42.363 40.800 0.007 0.000 1.712 39 D HN 0.342 8.706 8.370 -0.011 0.000 0.503 40 E N 0.507 120.648 120.200 -0.098 0.000 2.060 40 E HA -0.034 4.224 4.350 -0.153 0.000 0.189 40 E C -0.148 176.270 176.600 -0.304 0.000 0.974 40 E CA 0.681 56.985 56.400 -0.160 0.000 0.808 40 E CB 0.345 29.980 29.700 -0.108 0.000 0.768 40 E HN -0.046 8.277 8.360 -0.062 0.000 0.453 41 S N -2.671 112.880 115.700 -0.247 0.000 2.765 41 S HA -0.257 4.144 4.470 -0.114 0.000 0.266 41 S C -2.147 172.344 174.600 -0.182 0.000 1.302 41 S CA 1.190 59.204 58.200 -0.310 0.000 1.274 41 S CB -0.207 62.405 63.200 -0.980 0.000 1.559 41 S HN 0.060 8.287 8.310 -0.138 0.000 0.658 42 R N -3.178 117.229 120.500 -0.155 0.000 2.603 42 R HA 0.147 4.514 4.340 0.044 0.000 0.280 42 R C -2.117 174.083 176.300 -0.166 0.000 1.185 42 R CA -0.526 55.489 56.100 -0.141 0.000 1.039 42 R CB 1.577 31.706 30.300 -0.285 0.000 1.247 42 R HN -0.618 7.487 8.270 -0.171 0.063 0.413 43 G N 2.986 111.757 108.800 -0.048 0.000 1.932 43 G HA2 -0.012 3.861 3.960 -0.145 0.000 0.260 43 G HA3 -0.012 3.637 3.960 -0.518 0.000 0.260 43 G C -0.726 174.180 174.900 0.010 0.000 1.708 43 G CA 0.298 45.285 45.100 -0.189 0.000 0.912 43 G HN -0.115 8.359 8.290 0.308 0.000 0.710 44 M N 2.964 122.707 119.600 0.238 0.000 2.346 44 M HA -0.392 4.252 4.480 0.273 0.000 0.263 44 M C 0.656 177.031 176.300 0.126 0.000 1.064 44 M CA 2.901 58.352 55.300 0.251 0.000 1.083 44 M CB 0.049 32.812 32.600 0.271 0.000 1.399 44 M HN 0.468 8.900 8.290 0.237 0.000 0.435 45 H N -5.692 113.455 119.070 0.129 0.000 2.544 45 H HA 0.018 4.629 4.556 0.092 0.000 0.269 45 H C 1.542 176.919 175.328 0.082 0.000 0.970 45 H CA 1.707 57.809 56.048 0.091 0.000 1.219 45 H CB -0.518 29.283 29.762 0.065 0.000 1.421 45 H HN 0.104 8.251 8.280 -0.167 0.033 0.555 46 I N 1.791 122.202 120.570 -0.264 0.000 2.133 46 I HA -0.435 3.703 4.170 -0.052 0.000 0.238 46 I C 1.644 177.749 176.117 -0.020 0.000 1.074 46 I CA 2.821 64.045 61.300 -0.127 0.000 1.342 46 I CB -0.979 36.921 38.000 -0.167 0.000 1.053 46 I HN 0.301 8.044 8.210 -0.437 0.205 0.404 47 C N -1.258 118.028 119.300 -0.024 0.000 2.363 47 C HA -0.520 3.898 4.460 -0.070 0.000 0.274 47 C C 2.469 177.457 174.990 -0.002 0.000 1.183 47 C CA 5.002 63.994 59.018 -0.044 0.000 1.771 47 C CB -1.016 26.673 27.740 -0.084 0.000 2.059 47 C HN -0.415 7.802 8.230 -0.022 0.000 0.455 48 E N -0.911 119.332 120.200 0.072 0.000 2.058 48 E HA -0.353 4.114 4.350 0.195 0.000 0.194 48 E C 1.919 178.606 176.600 0.146 0.000 0.997 48 E CA 3.616 60.116 56.400 0.166 0.000 0.801 48 E CB -0.663 29.165 29.700 0.212 0.000 0.746 48 E HN -0.316 8.103 8.360 0.079 -0.012 0.450 49 D N -1.488 118.978 120.400 0.110 0.000 2.221 49 D HA -0.235 4.472 4.640 0.111 0.000 0.204 49 D C 1.807 178.135 176.300 0.046 0.000 0.982 49 D CA 3.085 57.140 54.000 0.091 0.000 0.857 49 D CB -0.298 40.555 40.800 0.089 0.000 0.934 49 D HN -0.315 8.040 8.370 0.107 0.079 0.475 50 A N 0.122 122.947 122.820 0.009 0.000 1.832 50 A HA -0.316 3.982 4.320 -0.037 0.000 0.214 50 A C 1.526 179.071 177.584 -0.066 0.000 1.200 50 A CA 3.101 55.111 52.037 -0.044 0.000 0.610 50 A CB -0.377 18.571 19.000 -0.087 0.000 0.842 50 A HN -0.476 7.512 8.150 0.009 0.167 0.444 51 V N -0.414 119.444 119.914 -0.094 0.000 2.222 51 V HA -0.736 3.250 4.120 -0.222 0.000 0.252 51 V C 2.192 178.253 176.094 -0.054 0.000 1.060 51 V CA 5.129 67.323 62.300 -0.177 0.000 1.027 51 V CB -0.401 31.168 31.823 -0.423 0.000 0.644 51 V HN -0.570 7.568 8.190 -0.086 0.000 0.448 52 K N -1.916 118.544 120.400 0.101 0.000 2.077 52 K HA -0.475 3.964 4.320 0.198 0.000 0.213 52 K C 2.304 178.931 176.600 0.046 0.000 1.051 52 K CA 3.477 59.847 56.287 0.138 0.000 0.929 52 K CB -0.572 32.023 32.500 0.159 0.000 0.715 52 K HN -0.434 7.921 8.250 0.174 0.000 0.451 53 R N -1.083 119.426 120.500 0.014 0.000 2.094 53 R HA -0.347 3.994 4.340 0.002 0.000 0.239 53 R C 2.619 178.896 176.300 -0.038 0.000 1.137 53 R CA 3.233 59.326 56.100 -0.012 0.000 0.943 53 R CB -0.094 30.191 30.300 -0.025 0.000 0.850 53 R HN -0.525 7.676 8.270 0.018 0.080 0.433 54 L N -3.291 117.888 121.223 -0.073 0.000 2.275 54 L HA -0.313 3.965 4.340 -0.103 0.000 0.215 54 L C 1.561 178.386 176.870 -0.075 0.000 1.119 54 L CA 2.580 57.358 54.840 -0.104 0.000 0.790 54 L CB -0.390 41.568 42.059 -0.169 0.000 0.919 54 L HN -0.239 7.875 8.230 -0.086 0.065 0.443 55 K N -2.492 117.885 120.400 -0.038 0.000 2.366 55 K HA -0.241 4.069 4.320 -0.018 0.000 0.198 55 K C 0.822 177.425 176.600 0.006 0.000 1.044 55 K CA 2.220 58.507 56.287 0.000 0.000 0.973 55 K CB 0.096 32.639 32.500 0.072 0.000 0.767 55 K HN 0.228 8.202 8.250 -0.027 0.259 0.475 56 A N -3.224 119.595 122.820 -0.002 0.000 2.197 56 A HA 0.213 4.535 4.320 0.004 0.000 0.210 56 A C 0.962 178.536 177.584 -0.017 0.000 1.180 56 A CA 1.317 53.353 52.037 -0.002 0.000 0.846 56 A CB 0.246 19.250 19.000 0.006 0.000 0.884 56 A HN -0.368 7.593 8.150 -0.009 0.183 0.487 57 T N -1.064 113.470 114.554 -0.032 0.000 3.035 57 T HA -0.231 4.098 4.350 -0.034 0.000 0.268 57 T C 0.660 175.334 174.700 -0.043 0.000 1.109 57 T CA 1.409 63.483 62.100 -0.042 0.000 1.119 57 T CB 0.011 68.840 68.868 -0.064 0.000 0.900 57 T HN -0.391 7.692 8.240 -0.039 0.133 0.503 58 G N 1.081 109.858 108.800 -0.039 0.000 2.392 58 G HA2 -0.368 3.575 3.960 -0.029 0.000 0.290 58 G HA3 -0.368 3.576 3.960 -0.028 0.000 0.290 58 G C -1.096 173.775 174.900 -0.049 0.000 1.032 58 G CA 0.696 45.775 45.100 -0.035 0.000 1.269 58 G HN -0.284 7.945 8.290 -0.035 0.040 0.511 59 K N 0.449 120.810 120.400 -0.065 0.000 1.776 59 K HA 0.151 4.429 4.320 -0.071 0.000 0.262 59 K C -1.105 175.447 176.600 -0.080 0.000 0.971 59 K CA -0.748 55.489 56.287 -0.083 0.000 0.943 59 K CB 2.521 34.949 32.500 -0.120 0.000 2.334 59 K HN -0.132 8.077 8.250 -0.067 0.000 0.894 60 K N -1.470 118.869 120.400 -0.103 0.000 2.548 60 K HA 0.307 4.583 4.320 -0.072 0.000 0.282 60 K C -1.749 174.779 176.600 -0.120 0.000 1.006 60 K CA -0.332 55.902 56.287 -0.087 0.000 0.892 60 K CB 2.478 34.943 32.500 -0.059 0.000 1.499 60 K HN 0.268 8.439 8.250 -0.131 0.000 0.433 61 A N 0.101 122.870 122.820 -0.084 0.000 2.288 61 A HA 0.461 4.881 4.320 -0.150 -0.190 0.328 61 A C -1.106 176.461 177.584 -0.028 0.000 1.123 61 A CA -1.321 50.667 52.037 -0.080 0.000 0.861 61 A CB 2.005 20.979 19.000 -0.043 0.000 1.272 61 A HN 0.148 8.265 8.150 -0.055 0.000 0.490 62 V N 0.043 119.970 119.914 0.023 0.000 2.555 62 V HA 0.088 4.232 4.120 0.040 0.000 0.302 62 V C -0.528 175.625 176.094 0.099 0.000 1.038 62 V CA -2.223 60.119 62.300 0.070 0.000 0.887 62 V CB 2.851 34.745 31.823 0.120 0.000 0.991 62 V HN -0.173 8.132 8.190 0.046 -0.087 0.434 63 K N 7.121 127.566 120.400 0.076 0.000 2.262 63 K HA 0.041 4.410 4.320 0.082 0.000 0.288 63 K C -1.092 175.560 176.600 0.086 0.000 1.090 63 K CA 0.209 56.541 56.287 0.075 0.000 0.918 63 K CB -1.116 31.416 32.500 0.054 0.000 1.139 63 K HN 0.533 8.819 8.250 0.059 0.000 0.462 64 A N 3.854 126.737 122.820 0.104 0.000 2.593 64 A HA 0.410 4.787 4.320 0.095 0.000 0.290 64 A C -3.067 174.571 177.584 0.090 0.000 1.126 64 A CA -1.227 50.873 52.037 0.105 0.000 0.695 64 A CB 4.062 23.131 19.000 0.116 0.000 1.290 64 A HN 0.081 8.301 8.150 0.116 0.000 0.414 65 V N -0.326 119.645 119.914 0.096 0.000 2.407 65 V HA 0.289 4.495 4.120 -0.073 -0.131 0.278 65 V C -1.390 174.687 176.094 -0.028 0.000 1.037 65 V CA -0.357 61.935 62.300 -0.013 0.000 0.900 65 V CB 1.907 33.714 31.823 -0.026 0.000 0.983 65 V HN -0.197 8.084 8.190 0.152 0.000 0.459 66 L N 7.888 128.939 121.223 -0.287 0.000 2.283 66 L HA 0.291 4.575 4.340 -0.093 0.000 0.287 66 L C -1.751 174.694 176.870 -0.708 0.000 1.073 66 L CA -1.243 53.366 54.840 -0.385 0.000 0.822 66 L CB 0.465 42.268 42.059 -0.426 0.000 1.186 66 L HN 0.451 8.467 8.230 -0.358 0.000 0.436 67 W N 7.597 128.639 121.300 -0.430 0.000 2.376 67 W HA 0.230 4.752 4.660 -0.417 -0.112 0.322 67 W C -0.953 175.383 176.519 -0.305 0.000 1.160 67 W CA -0.669 56.465 57.345 -0.352 0.000 1.218 67 W CB 1.661 31.002 29.460 -0.198 0.000 1.205 67 W HN 0.758 8.948 8.180 0.197 0.108 0.559 68 V N 2.449 122.340 119.914 -0.039 0.000 2.531 68 V HA 0.377 4.588 4.120 -0.035 -0.112 0.301 68 V C -1.149 174.973 176.094 0.046 0.000 1.034 68 V CA -0.897 61.397 62.300 -0.010 0.000 0.865 68 V CB 1.581 33.417 31.823 0.022 0.000 0.995 68 V HN 0.782 8.839 8.190 -0.039 0.110 0.424 69 S N 5.262 120.978 115.700 0.025 0.000 2.588 69 S HA 0.388 4.991 4.470 0.037 -0.111 0.275 69 S C -0.163 174.436 174.600 -0.002 0.000 1.130 69 S CA -1.076 57.139 58.200 0.025 0.000 0.855 69 S CB 3.544 66.763 63.200 0.031 0.000 1.116 69 S HN 0.936 9.128 8.310 0.000 0.119 0.472 70 A N 2.507 125.323 122.820 -0.005 0.000 1.986 70 A HA -0.328 3.979 4.320 -0.022 0.000 0.220 70 A C 0.327 177.886 177.584 -0.041 0.000 1.171 70 A CA 3.628 55.651 52.037 -0.023 0.000 0.640 70 A CB -0.342 18.644 19.000 -0.023 0.000 0.811 70 A HN 0.240 8.391 8.150 0.003 0.000 0.451 71 D N -5.828 114.551 120.400 -0.034 0.000 2.310 71 D HA -0.218 4.391 4.640 -0.051 0.000 0.212 71 D C 0.972 177.242 176.300 -0.050 0.000 0.965 71 D CA 2.180 56.154 54.000 -0.044 0.000 0.879 71 D CB 0.286 41.063 40.800 -0.038 0.000 0.921 71 D HN 0.067 8.409 8.370 -0.023 0.014 0.510 72 G N -2.190 106.583 108.800 -0.045 0.000 2.113 72 G HA2 -0.138 3.811 3.960 -0.060 0.000 0.082 72 G HA3 -0.138 3.979 3.960 -0.066 -0.197 0.082 72 G C -2.724 172.140 174.900 -0.060 0.000 1.155 72 G CA -0.196 44.868 45.100 -0.059 0.000 1.241 72 G HN -0.049 8.002 8.290 -0.033 0.220 0.453 73 L N -1.642 119.538 121.223 -0.071 0.000 2.250 73 L HA 0.779 5.208 4.340 -0.041 -0.114 0.252 73 L C -1.025 175.828 176.870 -0.029 0.000 1.054 73 L CA -1.505 53.298 54.840 -0.061 0.000 0.856 73 L CB 4.437 46.424 42.059 -0.120 0.000 1.443 73 L HN 0.650 8.707 8.230 -0.073 0.129 0.427 74 R N -1.677 118.824 120.500 0.002 0.000 2.585 74 R HA 0.265 4.722 4.340 -0.031 -0.135 0.288 74 R C -1.640 174.687 176.300 0.045 0.000 1.194 74 R CA -0.257 55.836 56.100 -0.012 0.000 1.006 74 R CB 3.604 33.847 30.300 -0.094 0.000 1.229 74 R HN 0.335 8.612 8.270 0.013 0.000 0.412 75 V N 7.364 127.286 119.914 0.012 0.000 2.313 75 V HA 0.049 4.226 4.120 0.094 0.000 0.252 75 V C -1.171 174.932 176.094 0.015 0.000 1.112 75 V CA 0.235 62.550 62.300 0.024 0.000 0.984 75 V CB -0.673 31.087 31.823 -0.106 0.000 1.157 75 V HN 0.546 8.726 8.190 -0.015 0.000 0.493 76 V N 9.108 129.082 119.914 0.100 0.000 2.834 76 V HA 0.115 4.365 4.120 -0.039 -0.153 0.301 76 V C -0.890 175.258 176.094 0.090 0.000 1.066 76 V CA -0.391 61.939 62.300 0.051 0.000 1.052 76 V CB 1.629 33.484 31.823 0.054 0.000 1.021 76 V HN 0.225 8.578 8.190 0.271 0.000 0.480 77 D N 4.868 125.301 120.400 0.054 0.000 2.428 77 D HA 0.179 4.864 4.640 0.075 0.000 0.221 77 D C 0.634 176.976 176.300 0.070 0.000 1.123 77 D CA -1.957 52.080 54.000 0.061 0.000 0.869 77 D CB 0.947 41.771 40.800 0.041 0.000 1.032 77 D HN -0.035 8.221 8.370 0.019 0.125 0.506 78 E N 6.242 126.494 120.200 0.086 0.000 2.253 78 E HA -0.523 3.889 4.350 0.103 0.000 0.202 78 E C 1.072 177.707 176.600 0.059 0.000 1.014 78 E CA 2.757 59.206 56.400 0.081 0.000 0.823 78 E CB -0.073 29.669 29.700 0.070 0.000 0.736 78 E HN 0.513 8.928 8.360 0.092 0.000 0.478 79 K N -1.703 118.726 120.400 0.048 0.000 1.990 79 K HA -0.240 4.100 4.320 0.034 0.000 0.225 79 K C 1.549 178.168 176.600 0.031 0.000 1.053 79 K CA 2.654 58.962 56.287 0.036 0.000 0.982 79 K CB 0.141 32.659 32.500 0.031 0.000 0.734 79 K HN -0.278 8.295 8.250 0.052 -0.292 0.448 80 T N -4.307 110.263 114.554 0.026 0.000 3.200 80 T HA 0.052 4.415 4.350 0.021 0.000 0.284 80 T C -1.068 173.640 174.700 0.014 0.000 1.009 80 T CA -0.965 61.145 62.100 0.018 0.000 0.907 80 T CB 0.566 69.439 68.868 0.008 0.000 1.120 80 T HN -0.297 7.958 8.240 0.026 0.000 0.534 81 K N -1.835 118.583 120.400 0.031 0.000 3.472 81 K HA -0.453 3.937 4.320 0.077 -0.023 0.315 81 K C -0.534 176.045 176.600 -0.035 0.000 1.320 81 K CA 1.413 57.717 56.287 0.029 0.000 0.962 81 K CB -1.808 30.713 32.500 0.035 0.000 1.251 81 K HN 0.596 8.621 8.250 0.045 0.252 0.443 82 D N -2.406 117.979 120.400 -0.025 0.000 2.192 82 D HA -0.192 4.411 4.640 -0.063 0.000 0.238 82 D C 0.002 176.261 176.300 -0.069 0.000 1.348 82 D CA 0.772 54.744 54.000 -0.046 0.000 0.938 82 D CB 1.040 41.828 40.800 -0.021 0.000 1.256 82 D HN -0.386 7.910 8.370 -0.004 0.072 0.529 83 L N -0.036 121.147 121.223 -0.066 0.000 2.305 83 L HA 0.090 4.373 4.340 -0.094 0.000 0.284 83 L C -0.261 176.589 176.870 -0.033 0.000 1.013 83 L CA -0.797 53.999 54.840 -0.074 0.000 0.819 83 L CB 0.836 42.837 42.059 -0.097 0.000 1.227 83 L HN 0.033 8.231 8.230 -0.053 0.000 0.417 84 I N 6.205 126.759 120.570 -0.026 0.000 2.429 84 I HA -0.014 4.168 4.170 0.019 0.000 0.247 84 I C -0.551 175.561 176.117 -0.009 0.000 1.099 84 I CA 1.904 63.201 61.300 -0.005 0.000 1.422 84 I CB 1.002 38.999 38.000 -0.005 0.000 1.112 84 I HN 1.207 9.268 8.210 -0.036 0.127 0.430 85 V N -2.795 117.092 119.914 -0.045 0.000 3.147 85 V HA 0.242 4.381 4.120 0.031 0.000 0.306 85 V C -2.689 173.398 176.094 -0.013 0.000 1.209 85 V CA -1.731 60.563 62.300 -0.010 0.000 1.023 85 V CB 4.489 36.292 31.823 -0.032 0.000 1.059 85 V HN -0.708 7.445 8.190 -0.063 0.000 0.435 86 D N 2.003 122.409 120.400 0.010 0.000 2.389 86 D HA 0.180 4.804 4.640 -0.026 0.000 0.256 86 D C -1.396 174.905 176.300 0.001 0.000 1.239 86 D CA -1.040 52.954 54.000 -0.011 0.000 0.925 86 D CB 0.674 41.460 40.800 -0.023 0.000 1.145 86 D HN 0.056 8.448 8.370 0.037 0.000 0.542 87 Q N 5.396 125.192 119.800 -0.007 0.000 2.245 87 Q HA 0.233 4.571 4.340 -0.004 0.000 0.256 87 Q C -1.235 174.737 176.000 -0.048 0.000 0.942 87 Q CA -1.645 54.146 55.803 -0.021 0.000 0.896 87 Q CB 2.735 31.460 28.738 -0.023 0.000 1.272 87 Q HN -0.291 7.973 8.270 -0.009 0.000 0.442 88 T N 5.998 120.527 114.554 -0.042 0.000 2.824 88 T HA 0.252 4.770 4.350 -0.054 -0.200 0.280 88 T C 0.397 175.064 174.700 -0.055 0.000 0.995 88 T CA -2.311 59.760 62.100 -0.048 0.000 1.009 88 T CB 1.708 70.554 68.868 -0.036 0.000 0.955 88 T HN 0.256 8.482 8.240 -0.024 0.000 0.452 89 I N 7.404 127.935 120.570 -0.065 0.000 2.248 89 I HA -0.441 3.725 4.170 -0.007 0.000 0.248 89 I C 0.274 176.351 176.117 -0.066 0.000 1.107 89 I CA 2.030 63.298 61.300 -0.055 0.000 1.373 89 I CB 0.213 38.156 38.000 -0.095 0.000 1.055 89 I HN 0.301 8.416 8.210 -0.067 0.055 0.418 90 E N -1.984 118.165 120.200 -0.085 0.000 2.019 90 E HA -0.402 3.872 4.350 -0.126 0.000 0.208 90 E C 1.376 177.988 176.600 0.021 0.000 1.030 90 E CA 2.368 58.728 56.400 -0.066 0.000 0.856 90 E CB -0.307 29.361 29.700 -0.053 0.000 0.781 90 E HN -0.593 7.712 8.360 -0.082 0.006 0.471 91 K N -1.830 118.590 120.400 0.033 0.000 2.032 91 K HA -0.250 4.104 4.320 0.057 0.000 0.218 91 K C 1.814 178.533 176.600 0.198 0.000 1.054 91 K CA 1.307 57.644 56.287 0.083 0.000 0.941 91 K CB -0.546 31.991 32.500 0.060 0.000 0.720 91 K HN -0.002 8.251 8.250 0.005 0.000 0.449 92 V N 0.339 120.368 119.914 0.191 0.000 2.707 92 V HA -0.378 4.153 4.120 0.332 -0.212 0.291 92 V C -0.370 176.007 176.094 0.471 0.000 1.002 92 V CA 1.843 64.316 62.300 0.289 0.000 1.200 92 V CB -0.744 31.157 31.823 0.131 0.000 0.854 92 V HN -0.499 7.749 8.190 0.097 0.000 0.462 93 S N 5.791 121.766 115.700 0.459 0.000 2.387 93 S HA -0.030 4.739 4.470 0.498 0.000 0.221 93 S C -0.475 174.388 174.600 0.438 0.000 1.041 93 S CA 2.137 60.621 58.200 0.474 0.000 0.959 93 S CB 1.237 64.711 63.200 0.456 0.000 0.843 93 S HN -0.064 8.411 8.310 0.456 0.109 0.488 94 F N -0.959 119.062 119.950 0.119 0.000 2.643 94 F HA 0.306 4.716 4.527 -0.194 0.000 0.314 94 F C -2.598 173.190 175.800 -0.019 0.000 1.096 94 F CA -1.478 56.496 58.000 -0.042 0.000 0.953 94 F CB 3.697 42.687 39.000 -0.016 0.000 1.345 94 F HN -0.807 7.732 8.300 0.398 0.000 0.468 95 C N -0.651 118.120 119.300 -0.880 0.000 2.833 95 C HA 0.378 4.605 4.460 -0.389 0.000 0.383 95 C C -2.283 172.217 174.990 -0.818 0.000 1.058 95 C CA -2.068 56.597 59.018 -0.589 0.000 1.259 95 C CB 2.681 30.320 27.740 -0.168 0.000 1.726 95 C HN 0.300 7.696 8.230 -1.390 0.000 0.484 96 A N 5.199 127.618 122.820 -0.670 0.000 2.380 96 A HA 0.585 4.720 4.320 -0.309 0.000 0.315 96 A C -2.661 174.906 177.584 -0.027 0.000 1.101 96 A CA -2.684 49.133 52.037 -0.366 0.000 0.771 96 A CB 1.184 19.991 19.000 -0.322 0.000 1.287 96 A HN 0.117 7.949 8.150 -0.530 0.000 0.436 97 P HA 0.099 4.676 4.420 0.262 0.000 0.307 97 P C -1.724 175.670 177.300 0.157 0.000 1.306 97 P CA -0.879 62.322 63.100 0.169 0.000 0.742 97 P CB 1.151 32.941 31.700 0.150 0.000 1.349 98 D N -4.069 116.444 120.400 0.187 0.000 2.687 98 D HA 0.031 5.170 4.640 0.200 -0.378 0.264 98 D C -1.377 175.033 176.300 0.182 0.000 1.091 98 D CA -1.630 52.501 54.000 0.218 0.000 1.123 98 D CB 2.378 43.371 40.800 0.323 0.000 1.407 98 D HN -0.087 8.396 8.370 0.190 0.000 0.591 99 R N -2.740 117.864 120.500 0.173 0.000 2.754 99 R HA 0.148 4.551 4.340 0.104 0.000 0.186 99 R C -2.007 174.296 176.300 0.005 0.000 1.398 99 R CA 0.025 56.181 56.100 0.093 0.000 1.213 99 R CB 0.051 30.396 30.300 0.075 0.000 1.505 99 R HN 0.094 8.492 8.270 0.214 0.000 0.720 100 N N -1.406 117.264 118.700 -0.050 0.000 2.223 100 N HA 0.126 4.751 4.740 -0.192 0.000 0.309 100 N C -0.311 174.994 175.510 -0.341 0.000 0.844 100 N CA 0.533 53.398 53.050 -0.308 0.000 0.672 100 N CB 1.803 39.893 38.487 -0.661 0.000 2.157 100 N HN -0.104 8.327 8.380 0.084 0.000 0.984 101 F N -0.038 119.936 119.950 0.041 0.000 2.251 101 F HA 0.088 4.634 4.527 0.032 0.000 0.302 101 F C 0.549 176.374 175.800 0.042 0.000 1.143 101 F CA -0.480 57.543 58.000 0.039 0.000 1.104 101 F CB 0.470 39.497 39.000 0.045 0.000 1.516 101 F HN -0.668 7.743 8.300 0.185 0.000 0.511 102 D N -1.981 118.576 120.400 0.261 0.000 2.277 102 D HA 0.078 4.792 4.640 0.123 0.000 0.209 102 D C -0.703 175.682 176.300 0.142 0.000 0.970 102 D CA 1.485 55.577 54.000 0.152 0.000 0.874 102 D CB 1.487 42.354 40.800 0.113 0.000 0.982 102 D HN 0.273 8.824 8.370 0.301 0.000 0.504 103 R N -6.207 114.390 120.500 0.162 0.000 3.118 103 R HA 0.162 4.579 4.340 0.128 0.000 0.215 103 R C -3.032 173.328 176.300 0.100 0.000 1.651 103 R CA -0.470 55.703 56.100 0.121 0.000 1.020 103 R CB -0.842 29.508 30.300 0.082 0.000 1.526 103 R HN -0.153 8.237 8.270 0.199 0.000 0.485 104 A N 2.858 125.736 122.820 0.096 0.000 2.363 104 A HA 0.277 4.575 4.320 -0.037 0.000 0.296 104 A C -1.941 175.705 177.584 0.103 0.000 1.237 104 A CA -0.958 51.042 52.037 -0.061 0.000 0.773 104 A CB 1.815 20.428 19.000 -0.645 0.000 1.153 104 A HN -0.417 8.159 8.150 0.179 -0.319 0.473 105 F N 7.645 127.620 119.950 0.041 0.000 2.480 105 F HA 0.312 4.876 4.527 0.061 0.000 0.329 105 F C -2.833 173.075 175.800 0.179 0.000 1.091 105 F CA -1.149 56.910 58.000 0.098 0.000 0.972 105 F CB 4.313 43.381 39.000 0.113 0.000 1.150 105 F HN 0.538 9.035 8.300 0.329 0.000 0.467 106 S N 3.845 119.080 115.700 -0.776 0.000 2.607 106 S HA 0.685 4.886 4.470 -0.589 -0.085 0.273 106 S C -2.061 172.132 174.600 -0.679 0.000 1.148 106 S CA -1.528 56.270 58.200 -0.670 0.000 0.833 106 S CB 2.604 65.617 63.200 -0.311 0.000 1.130 106 S HN -0.013 7.944 8.310 -0.587 0.000 0.470 107 Y N -1.650 118.433 120.300 -0.361 0.000 2.552 107 Y HA 0.370 4.756 4.550 -0.273 0.000 0.337 107 Y C -2.909 173.003 175.900 0.019 0.000 1.094 107 Y CA -1.500 56.474 58.100 -0.210 0.000 1.028 107 Y CB 2.252 40.606 38.460 -0.177 0.000 1.321 107 Y HN 0.707 8.500 8.280 -0.647 0.099 0.456 108 I N 0.814 121.568 120.570 0.307 0.000 2.532 108 I HA 0.164 4.579 4.170 0.245 -0.097 0.292 108 I C -0.194 176.238 176.117 0.524 0.000 1.014 108 I CA -0.229 61.275 61.300 0.340 0.000 1.340 108 I CB 1.433 39.598 38.000 0.275 0.000 1.422 108 I HN 0.274 8.527 8.210 0.236 0.099 0.528 109 C N 1.208 120.805 119.300 0.496 0.000 3.285 109 C HA 0.441 5.322 4.460 0.450 -0.151 0.325 109 C C -2.022 173.190 174.990 0.369 0.000 1.304 109 C CA -2.554 56.739 59.018 0.460 0.000 1.319 109 C CB 3.535 31.566 27.740 0.486 0.000 1.640 109 C HN 1.129 9.516 8.230 0.434 0.103 0.477 110 R N 2.325 122.935 120.500 0.184 0.000 2.248 110 R HA -0.085 4.149 4.340 -0.177 0.000 0.328 110 R C -0.687 175.567 176.300 -0.077 0.000 1.067 110 R CA 0.241 56.255 56.100 -0.144 0.000 0.924 110 R CB -0.130 29.889 30.300 -0.467 0.000 1.013 110 R HN 0.044 8.417 8.270 0.171 0.000 0.454 111 D N 5.826 126.186 120.400 -0.067 0.000 2.461 111 D HA -0.223 4.440 4.640 0.038 0.000 0.231 111 D C 0.186 176.446 176.300 -0.066 0.000 1.208 111 D CA 1.300 55.279 54.000 -0.035 0.000 0.879 111 D CB 1.274 42.037 40.800 -0.062 0.000 1.220 111 D HN -0.323 8.003 8.370 -0.073 0.000 0.480 112 G N 2.438 111.218 108.800 -0.032 0.000 4.432 112 G HA2 0.191 4.117 3.960 -0.057 0.000 0.294 112 G HA3 0.191 4.142 3.960 -0.016 0.000 0.294 112 G C -1.212 173.670 174.900 -0.031 0.000 1.141 112 G CA 0.100 45.179 45.100 -0.035 0.000 0.895 112 G HN 0.346 8.628 8.290 -0.013 0.000 0.548 113 T N -3.395 111.133 114.554 -0.044 0.000 3.507 113 T HA 0.185 4.517 4.350 -0.029 0.000 0.280 113 T C 0.548 175.223 174.700 -0.042 0.000 0.976 113 T CA 0.640 62.717 62.100 -0.037 0.000 1.096 113 T CB 0.473 69.319 68.868 -0.037 0.000 1.168 113 T HN -0.576 7.691 8.240 -0.057 -0.062 0.463 114 T N 4.520 119.043 114.554 -0.051 0.000 3.244 114 T HA 0.125 4.453 4.350 -0.037 0.000 0.186 114 T C -0.630 174.035 174.700 -0.058 0.000 0.768 114 T CA 0.793 62.865 62.100 -0.046 0.000 2.211 114 T CB 0.884 69.727 68.868 -0.042 0.000 2.114 114 T HN -0.504 7.898 8.240 -0.059 -0.198 0.420 115 R N -1.105 119.354 120.500 -0.069 0.000 2.429 115 R HA 0.232 4.496 4.340 -0.126 0.000 0.189 115 R C -2.053 174.184 176.300 -0.105 0.000 1.106 115 R CA -0.018 56.027 56.100 -0.093 0.000 1.138 115 R CB -0.269 29.997 30.300 -0.058 0.000 1.323 115 R HN 0.149 8.383 8.270 -0.060 0.000 0.756 116 R N -2.819 117.603 120.500 -0.131 0.000 3.041 116 R HA 0.280 4.574 4.340 -0.077 0.000 0.254 116 R C -2.182 174.006 176.300 -0.187 0.000 1.244 116 R CA -1.909 54.142 56.100 -0.082 0.000 1.023 116 R CB 2.026 32.360 30.300 0.057 0.000 1.332 116 R HN -0.537 7.655 8.270 -0.130 0.000 0.463 117 W N -2.203 119.117 121.300 0.033 0.000 2.551 117 W HA 0.223 4.998 4.660 0.069 -0.074 0.330 117 W C -0.905 175.642 176.519 0.047 0.000 1.063 117 W CA -0.637 56.740 57.345 0.054 0.000 1.222 117 W CB 1.675 31.171 29.460 0.060 0.000 1.349 117 W HN 0.034 8.476 8.180 0.438 0.000 0.536 118 I N -0.652 120.081 120.570 0.272 0.000 2.689 118 I HA 0.563 4.914 4.170 0.125 -0.106 0.299 118 I C -1.800 174.454 176.117 0.229 0.000 1.059 118 I CA -1.909 59.498 61.300 0.178 0.000 1.055 118 I CB 4.634 42.693 38.000 0.098 0.000 1.243 118 I HN 1.358 9.628 8.210 0.305 0.123 0.425 119 C N 4.641 124.001 119.300 0.099 0.000 2.456 119 C HA 0.615 5.273 4.460 0.088 -0.146 0.325 119 C C -1.246 173.655 174.990 -0.149 0.000 1.217 119 C CA -2.937 56.092 59.018 0.017 0.000 1.687 119 C CB 2.396 30.122 27.740 -0.022 0.000 2.270 119 C HN 1.087 9.213 8.230 0.026 0.119 0.499 120 H N 6.180 124.921 119.070 -0.547 0.000 2.616 120 H HA 0.853 5.378 4.556 -0.313 -0.156 0.353 120 H C -0.446 174.574 175.328 -0.515 0.000 1.170 120 H CA -0.946 54.769 56.048 -0.555 0.000 1.212 120 H CB 4.224 33.611 29.762 -0.625 0.000 1.653 120 H HN 1.019 8.829 8.280 -0.612 0.103 0.537 121 C N -2.120 116.926 119.300 -0.424 0.000 2.898 121 C HA 0.659 5.201 4.460 -0.139 -0.165 0.304 121 C C -1.515 173.198 174.990 -0.463 0.000 1.237 121 C CA -1.871 56.974 59.018 -0.287 0.000 1.529 121 C CB 3.825 31.398 27.740 -0.277 0.000 2.021 121 C HN 0.202 8.089 8.230 -0.571 0.000 0.474 122 F N -0.181 119.800 119.950 0.051 0.000 2.607 122 F HA 0.436 5.230 4.527 0.171 -0.164 0.322 122 F C -1.109 174.773 175.800 0.136 0.000 1.176 122 F CA -1.198 56.911 58.000 0.182 0.000 0.977 122 F CB 3.833 43.047 39.000 0.357 0.000 1.242 122 F HN 1.277 9.651 8.300 0.307 0.110 0.465 123 M N 4.993 124.711 119.600 0.197 0.000 2.261 123 M HA 0.463 5.189 4.480 0.094 -0.189 0.349 123 M C -0.226 176.166 176.300 0.153 0.000 1.305 123 M CA -1.853 53.516 55.300 0.115 0.000 1.240 123 M CB -0.007 32.610 32.600 0.028 0.000 1.394 123 M HN 0.129 8.415 8.290 0.146 0.092 0.438 124 A N 6.211 129.130 122.820 0.164 0.000 2.577 124 A HA -0.282 4.145 4.320 0.179 0.000 0.233 124 A C -1.250 176.392 177.584 0.096 0.000 1.076 124 A CA 1.336 53.454 52.037 0.135 0.000 0.767 124 A CB 0.450 19.497 19.000 0.079 0.000 1.017 124 A HN 0.316 8.568 8.150 0.171 0.000 0.511 125 V N -0.361 119.604 119.914 0.084 0.000 2.398 125 V HA -0.148 4.009 4.120 0.062 0.000 0.236 125 V C 0.685 176.804 176.094 0.042 0.000 1.054 125 V CA 2.814 65.150 62.300 0.062 0.000 1.060 125 V CB 0.900 32.759 31.823 0.059 0.000 0.707 125 V HN 0.054 8.300 8.190 0.094 0.000 0.480 126 K N -2.477 117.941 120.400 0.029 0.000 3.084 126 K HA 0.150 4.482 4.320 0.019 0.000 0.210 126 K C -1.503 175.091 176.600 -0.009 0.000 1.137 126 K CA -0.541 55.755 56.287 0.014 0.000 1.010 126 K CB 0.291 32.797 32.500 0.011 0.000 0.806 126 K HN -0.306 7.964 8.250 0.032 0.000 0.460 127 D N -0.589 119.802 120.400 -0.016 0.000 2.812 127 D HA 0.088 4.689 4.640 -0.065 0.000 0.318 127 D C -1.996 174.276 176.300 -0.046 0.000 1.234 127 D CA -0.727 53.232 54.000 -0.069 0.000 0.989 127 D CB 3.767 44.470 40.800 -0.160 0.000 1.442 127 D HN -0.441 7.883 8.370 0.008 0.051 0.537 128 T N -3.117 111.379 114.554 -0.096 0.000 2.887 128 T HA 0.340 4.698 4.350 0.013 0.000 0.288 128 T C 1.486 176.124 174.700 -0.103 0.000 1.021 128 T CA -2.908 59.167 62.100 -0.042 0.000 1.000 128 T CB 2.086 70.960 68.868 0.010 0.000 1.034 128 T HN -0.117 8.014 8.240 -0.181 0.000 0.467 129 G N 5.369 114.172 108.800 0.005 0.000 2.505 129 G HA2 -0.403 3.579 3.960 0.038 0.000 0.220 129 G HA3 -0.403 3.844 3.960 0.159 -0.192 0.220 129 G C 0.816 175.644 174.900 -0.120 0.000 1.145 129 G CA 2.540 47.658 45.100 0.030 0.000 0.761 129 G HN 0.797 9.129 8.290 0.071 0.000 0.571 130 E N 1.646 121.810 120.200 -0.061 0.000 2.055 130 E HA -0.395 3.988 4.350 0.056 0.000 0.209 130 E C 2.839 179.107 176.600 -0.554 0.000 1.036 130 E CA 3.583 59.950 56.400 -0.054 0.000 0.849 130 E CB -0.408 29.439 29.700 0.244 0.000 0.767 130 E HN -0.635 7.731 8.360 0.018 0.005 0.461 131 R N -1.462 118.467 120.500 -0.952 0.000 2.096 131 R HA -0.382 2.314 4.340 -2.740 0.000 0.240 131 R C 2.374 178.047 176.300 -1.046 0.000 1.139 131 R CA 3.296 58.480 56.100 -1.526 0.000 0.952 131 R CB -0.316 29.255 30.300 -1.215 0.000 0.854 131 R HN -0.603 7.293 8.270 -0.623 0.000 0.436 132 L N -2.270 118.435 121.223 -0.863 0.000 2.131 132 L HA -0.305 3.490 4.340 -0.909 0.000 0.210 132 L C 1.818 178.102 176.870 -0.976 0.000 1.092 132 L CA 3.910 58.186 54.840 -0.940 0.000 0.759 132 L CB -0.562 40.942 42.059 -0.925 0.000 0.903 132 L HN -0.423 7.318 8.230 -0.697 0.070 0.435 133 S N -1.958 113.342 115.700 -0.667 0.000 2.453 133 S HA -0.320 3.972 4.470 -0.297 0.000 0.231 133 S C 1.372 175.869 174.600 -0.172 0.000 1.005 133 S CA 3.623 61.643 58.200 -0.299 0.000 0.949 133 S CB -0.188 62.991 63.200 -0.034 0.000 0.774 133 S HN 0.525 8.273 8.310 -0.542 0.237 0.510 134 H N 4.356 123.221 119.070 -0.342 0.000 2.355 134 H HA -0.100 4.461 4.556 0.009 0.000 0.303 134 H C 1.301 176.534 175.328 -0.157 0.000 1.061 134 H CA 3.388 59.343 56.048 -0.156 0.000 1.368 134 H CB 0.781 30.466 29.762 -0.128 0.000 1.412 134 H HN -0.287 7.570 8.280 -0.405 0.180 0.523 135 A N -0.087 122.606 122.820 -0.210 0.000 1.858 135 A HA -0.351 3.916 4.320 -0.087 0.000 0.216 135 A C 1.690 179.207 177.584 -0.111 0.000 1.190 135 A CA 3.397 55.361 52.037 -0.121 0.000 0.617 135 A CB -0.641 18.361 19.000 0.003 0.000 0.827 135 A HN -0.110 7.844 8.150 -0.326 0.000 0.443 136 V N -2.194 117.630 119.914 -0.151 0.000 2.407 136 V HA -0.417 3.680 4.120 -0.038 0.000 0.248 136 V C 1.420 177.495 176.094 -0.032 0.000 1.055 136 V CA 4.400 66.658 62.300 -0.070 0.000 1.049 136 V CB 0.034 31.858 31.823 0.001 0.000 0.662 136 V HN -0.017 8.010 8.190 -0.271 0.000 0.455 137 G N -3.023 105.720 108.800 -0.096 0.000 2.650 137 G HA2 -0.170 3.756 3.960 -0.057 0.000 0.214 137 G HA3 -0.170 3.811 3.960 -0.089 -0.074 0.214 137 G C 0.986 175.854 174.900 -0.054 0.000 1.136 137 G CA 1.859 46.917 45.100 -0.069 0.000 0.789 137 G HN -0.307 7.709 8.290 -0.145 0.187 0.536 138 C N 2.840 122.051 119.300 -0.148 0.000 2.543 138 C HA -0.168 4.180 4.460 -0.187 0.000 0.281 138 C C 1.501 176.476 174.990 -0.025 0.000 1.276 138 C CA 1.984 60.907 59.018 -0.160 0.000 1.700 138 C CB -1.360 26.234 27.740 -0.243 0.000 2.093 138 C HN -0.019 7.839 8.230 -0.176 0.266 0.488 139 A N 0.355 123.177 122.820 0.003 0.000 1.892 139 A HA -0.342 3.980 4.320 0.003 0.000 0.218 139 A C 1.378 178.996 177.584 0.057 0.000 1.188 139 A CA 3.346 55.398 52.037 0.024 0.000 0.631 139 A CB -1.118 17.894 19.000 0.020 0.000 0.822 139 A HN 0.121 8.263 8.150 -0.013 0.000 0.447 140 F N -0.613 119.306 119.950 -0.051 0.000 2.065 140 F HA -0.506 4.007 4.527 -0.022 0.000 0.298 140 F C 1.562 177.352 175.800 -0.016 0.000 1.112 140 F CA 4.310 62.294 58.000 -0.025 0.000 1.212 140 F CB -0.073 38.921 39.000 -0.010 0.000 0.975 140 F HN -0.518 7.946 8.300 0.274 0.000 0.476 141 A N -1.916 121.018 122.820 0.190 0.000 1.940 141 A HA -0.452 3.944 4.320 0.127 0.000 0.219 141 A C 1.924 179.524 177.584 0.026 0.000 1.176 141 A CA 3.125 55.221 52.037 0.098 0.000 0.631 141 A CB -1.194 17.846 19.000 0.065 0.000 0.814 141 A HN -0.322 7.947 8.150 0.199 0.000 0.446 142 A N -0.837 121.988 122.820 0.008 0.000 1.845 142 A HA -0.307 4.008 4.320 -0.008 0.000 0.215 142 A C 1.364 178.925 177.584 -0.038 0.000 1.195 142 A CA 3.028 55.057 52.037 -0.013 0.000 0.616 142 A CB -0.759 18.234 19.000 -0.012 0.000 0.832 142 A HN 0.184 8.256 8.150 0.019 0.089 0.443 143 C N -1.366 117.893 119.300 -0.069 0.000 2.393 143 C HA -0.466 3.945 4.460 -0.082 0.000 0.276 143 C C 2.121 177.040 174.990 -0.119 0.000 1.215 143 C CA 4.975 63.927 59.018 -0.111 0.000 1.743 143 C CB -0.023 27.611 27.740 -0.176 0.000 2.044 143 C HN 0.477 8.548 8.230 -0.063 0.121 0.464 144 L N -1.446 119.691 121.223 -0.143 0.000 2.012 144 L HA -0.553 3.707 4.340 -0.132 0.000 0.210 144 L C 1.990 178.832 176.870 -0.045 0.000 1.073 144 L CA 3.263 58.040 54.840 -0.105 0.000 0.748 144 L CB -0.431 41.588 42.059 -0.067 0.000 0.891 144 L HN 0.757 8.764 8.230 -0.162 0.126 0.431 145 E N -1.046 119.139 120.200 -0.025 0.000 2.095 145 E HA -0.509 3.841 4.350 -0.001 0.000 0.212 145 E C 2.183 178.772 176.600 -0.018 0.000 1.044 145 E CA 3.396 59.789 56.400 -0.011 0.000 0.857 145 E CB -0.176 29.520 29.700 -0.006 0.000 0.764 145 E HN 0.394 8.542 8.360 -0.021 0.199 0.462 146 R N -3.646 116.837 120.500 -0.027 0.000 2.140 146 R HA -0.264 4.064 4.340 -0.019 0.000 0.250 146 R C 2.084 178.370 176.300 -0.024 0.000 1.150 146 R CA 2.548 58.632 56.100 -0.026 0.000 0.966 146 R CB -0.224 30.055 30.300 -0.035 0.000 0.869 146 R HN -0.475 7.775 8.270 -0.034 0.000 0.445 147 K N -2.740 117.641 120.400 -0.031 0.000 2.029 147 K HA -0.093 4.214 4.320 -0.022 0.000 0.205 147 K C 1.021 177.613 176.600 -0.013 0.000 1.042 147 K CA 1.321 57.593 56.287 -0.025 0.000 0.949 147 K CB 0.163 32.642 32.500 -0.036 0.000 0.740 147 K HN -0.170 7.951 8.250 -0.043 0.103 0.442 148 Q N 0.885 120.679 119.800 -0.010 0.000 2.870 148 Q HA -0.105 4.237 4.340 0.004 0.000 0.193 148 Q C -1.208 174.793 176.000 0.002 0.000 1.148 148 Q CA 1.009 56.813 55.803 0.002 0.000 1.212 148 Q CB 0.445 29.190 28.738 0.011 0.000 1.290 148 Q HN -0.012 8.121 8.270 -0.017 0.127 0.686 149 K N -1.529 118.875 120.400 0.007 0.000 2.318 149 K HA 0.200 4.522 4.320 0.003 0.000 0.249 149 K C -0.751 175.854 176.600 0.009 0.000 0.942 149 K CA -1.098 55.193 56.287 0.006 0.000 0.808 149 K CB 1.510 34.014 32.500 0.006 0.000 1.189 149 K HN -0.010 8.247 8.250 0.011 0.000 0.428 150 R N 1.470 121.974 120.500 0.007 0.000 2.445 150 R HA 0.207 4.554 4.340 0.011 0.000 0.308 150 R C -0.364 175.941 176.300 0.008 0.000 0.961 150 R CA -0.530 55.575 56.100 0.009 0.000 0.862 150 R CB 1.088 31.392 30.300 0.007 0.000 1.144 150 R HN 0.174 8.447 8.270 0.005 0.000 0.447 151 S N 4.685 120.391 115.700 0.009 0.000 2.480 151 S HA 0.095 4.570 4.470 0.007 0.000 0.286 151 S C 0.042 174.647 174.600 0.007 0.000 1.180 151 S CA -0.092 58.113 58.200 0.008 0.000 1.075 151 S CB 0.810 64.015 63.200 0.009 0.000 0.996 151 S HN 0.311 8.628 8.310 0.011 0.000 0.487 152 G N 3.740 112.543 108.800 0.006 0.000 2.881 152 G HA2 -0.197 3.766 3.960 0.005 0.000 0.681 152 G HA3 -0.197 3.766 3.960 0.006 0.000 0.681 152 G C -2.871 172.033 174.900 0.006 0.000 1.567 152 G CA -1.009 44.094 45.100 0.006 0.000 1.013 152 G HN 0.076 8.370 8.290 0.006 0.000 0.580 153 P HA 0.077 4.500 4.420 0.005 0.000 0.279 153 P C -1.123 176.180 177.300 0.006 0.000 1.239 153 P CA -0.368 62.735 63.100 0.005 0.000 0.789 153 P CB 0.772 32.474 31.700 0.005 0.000 0.933 154 S N 2.935 118.639 115.700 0.006 0.000 2.386 154 S HA 0.187 4.661 4.470 0.006 0.000 0.152 154 S C 0.485 175.088 174.600 0.006 0.000 1.511 154 S CA -0.610 57.594 58.200 0.006 0.000 1.246 154 S CB 0.829 64.033 63.200 0.007 0.000 1.338 154 S HN -0.018 8.295 8.310 0.005 0.000 0.409 155 S N 2.887 118.591 115.700 0.006 0.000 2.355 155 S HA 0.077 4.551 4.470 0.006 0.000 0.216 155 S C 0.751 175.356 174.600 0.007 0.000 1.037 155 S CA 0.702 58.906 58.200 0.007 0.000 0.955 155 S CB 0.442 63.646 63.200 0.008 0.000 0.877 155 S HN 0.384 8.698 8.310 0.006 0.000 0.488 156 G N 0.000 108.805 108.800 0.008 0.000 5.446 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 156 G CA 0.000 45.105 45.100 0.009 0.000 0.502 156 G HN 0.000 8.295 8.290 0.008 0.000 0.925