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 2i85_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSIVLEPIY WNSSNSKFLP GQGLVLYPQI GDKLDIIcPK VDSKTVGQYE DATA SEQUENCE YYKVYMVDKD QADRcTIKKE NTPLLNcAKP DQDIKFTIKF QEFSPNLWGL DATA SEQUENCE EFQKNKDYYI ISTSNGSLEG LDNQEGGVcQ TRAMKILMKV GQ 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 S HA 0.000 4.503 4.470 0.055 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 2 K N 3.384 123.798 120.400 0.023 0.000 2.107 2 K HA 0.076 4.400 4.320 0.006 0.000 0.251 2 K C -0.823 175.787 176.600 0.017 0.000 1.012 2 K CA -0.414 55.877 56.287 0.008 0.000 0.920 2 K CB 1.049 33.540 32.500 -0.016 0.000 1.033 2 K HN -0.008 8.258 8.250 0.026 0.000 0.478 3 S N 1.358 117.062 115.700 0.006 0.000 2.680 3 S HA 0.204 4.770 4.470 0.022 -0.083 0.140 3 S C -1.097 173.501 174.600 -0.004 0.000 1.357 3 S CA -0.407 57.801 58.200 0.015 0.000 1.201 3 S CB 0.108 63.328 63.200 0.033 0.000 1.547 3 S HN 0.251 8.558 8.310 -0.004 0.000 0.411 4 I N 0.314 120.865 120.570 -0.031 0.000 3.503 4 I HA 0.179 4.333 4.170 -0.028 0.000 0.240 4 I C -1.269 174.828 176.117 -0.033 0.000 1.315 4 I CA -0.632 60.642 61.300 -0.043 0.000 0.759 4 I CB 0.731 38.685 38.000 -0.077 0.000 1.733 4 I HN -0.056 8.126 8.210 -0.046 0.000 0.854 5 V N -4.880 115.008 119.914 -0.042 0.000 2.555 5 V HA 0.327 4.616 4.120 -0.023 -0.182 0.283 5 V C -1.902 174.159 176.094 -0.055 0.000 1.020 5 V CA -1.141 61.141 62.300 -0.029 0.000 0.883 5 V CB 0.725 32.552 31.823 0.006 0.000 1.030 5 V HN -0.037 8.120 8.190 -0.055 0.000 0.448 6 L N 5.679 126.855 121.223 -0.077 0.000 2.341 6 L HA 0.507 4.803 4.340 -0.072 0.000 0.267 6 L C -0.217 176.604 176.870 -0.080 0.000 1.022 6 L CA -1.912 52.879 54.840 -0.081 0.000 0.844 6 L CB 2.214 44.215 42.059 -0.095 0.000 1.436 6 L HN 0.547 8.812 8.230 -0.077 -0.081 0.483 7 E N -2.694 117.461 120.200 -0.074 0.000 2.238 7 E HA -0.342 3.961 4.350 -0.079 0.000 0.219 7 E C -2.632 173.869 176.600 -0.164 0.000 1.275 7 E CA 0.174 56.520 56.400 -0.090 0.000 0.714 7 E CB -0.631 29.030 29.700 -0.064 0.000 1.154 7 E HN 0.512 8.841 8.360 -0.051 0.000 0.363 8 P HA 0.008 4.121 4.420 -0.511 0.000 0.271 8 P C -1.334 175.546 177.300 -0.699 0.000 1.380 8 P CA -0.514 62.278 63.100 -0.513 0.000 0.992 8 P CB -0.349 31.105 31.700 -0.410 0.000 1.230 9 I N 4.588 124.789 120.570 -0.616 0.000 2.306 9 I HA 0.177 4.155 4.170 -0.320 0.000 0.288 9 I C -1.673 174.146 176.117 -0.496 0.000 1.036 9 I CA -2.119 58.938 61.300 -0.404 0.000 1.221 9 I CB -1.231 36.679 38.000 -0.150 0.000 1.385 9 I HN -0.226 7.689 8.210 -0.492 0.000 0.472 10 Y N 7.275 127.433 120.300 -0.237 0.000 2.836 10 Y HA 0.202 4.352 4.550 -0.666 0.000 0.359 10 Y C 0.333 175.845 175.900 -0.646 0.000 1.060 10 Y CA -1.718 56.003 58.100 -0.632 0.000 1.161 10 Y CB -1.498 36.523 38.460 -0.733 0.000 1.225 10 Y HN 0.177 8.265 8.280 -0.319 0.000 0.621 11 W N 0.688 122.076 121.300 0.147 0.000 0.476 11 W HA -0.408 4.371 4.660 0.091 -0.064 0.215 11 W C -0.370 176.208 176.519 0.099 0.000 0.914 11 W CA 1.902 59.312 57.345 0.108 0.000 0.333 11 W CB -1.376 28.144 29.460 0.100 0.000 1.907 11 W HN 0.891 9.124 8.180 0.088 0.000 1.273 12 N N -0.323 118.536 118.700 0.264 0.000 2.820 12 N HA 0.060 4.883 4.740 0.140 0.000 0.209 12 N C -1.476 174.114 175.510 0.134 0.000 1.406 12 N CA 0.715 53.872 53.050 0.179 0.000 0.916 12 N CB 0.698 39.307 38.487 0.202 0.000 1.532 12 N HN -0.443 8.010 8.380 0.243 0.072 0.559 13 S N 0.908 116.655 115.700 0.078 0.000 2.690 13 S HA 0.205 4.724 4.470 0.083 0.000 0.291 13 S C -0.046 174.605 174.600 0.086 0.000 1.138 13 S CA -0.871 57.372 58.200 0.071 0.000 1.013 13 S CB 1.068 64.312 63.200 0.074 0.000 1.053 13 S HN -0.119 8.216 8.310 0.041 0.000 0.539 14 S N 0.782 116.533 115.700 0.085 0.000 2.562 14 S HA 0.043 4.663 4.470 0.251 0.000 0.281 14 S C -0.963 173.683 174.600 0.077 0.000 1.333 14 S CA -0.106 58.157 58.200 0.106 0.000 1.052 14 S CB 0.619 63.797 63.200 -0.036 0.000 0.884 14 S HN 0.096 8.440 8.310 0.057 0.000 0.506 15 N N 3.585 122.361 118.700 0.127 0.000 2.531 15 N HA 0.130 4.880 4.740 0.017 0.000 0.290 15 N C -0.203 175.353 175.510 0.077 0.000 1.257 15 N CA -0.474 52.615 53.050 0.065 0.000 0.863 15 N CB 1.946 40.459 38.487 0.042 0.000 1.320 15 N HN 0.080 8.616 8.380 0.260 0.000 0.538 16 S N 0.362 116.086 115.700 0.041 0.000 2.370 16 S HA -0.197 4.292 4.470 0.032 0.000 0.226 16 S C 0.660 175.302 174.600 0.071 0.000 1.033 16 S CA 2.237 60.463 58.200 0.043 0.000 1.011 16 S CB 0.289 63.507 63.200 0.031 0.000 0.852 16 S HN 0.315 8.636 8.310 0.018 0.000 0.457 17 K N 0.172 120.612 120.400 0.067 0.000 2.186 17 K HA -0.084 4.268 4.320 0.052 0.000 0.202 17 K C -0.482 176.187 176.600 0.115 0.000 1.052 17 K CA -0.443 55.878 56.287 0.057 0.000 0.965 17 K CB 0.444 32.941 32.500 -0.005 0.000 0.746 17 K HN -0.031 8.247 8.250 0.046 0.000 0.457 18 F N -1.277 118.653 119.950 -0.033 0.000 2.738 18 F HA -0.366 4.143 4.527 -0.030 0.000 0.232 18 F C -1.196 174.585 175.800 -0.031 0.000 1.025 18 F CA -0.188 57.795 58.000 -0.029 0.000 0.895 18 F CB -1.287 37.701 39.000 -0.020 0.000 0.839 18 F HN -0.551 7.850 8.300 0.169 0.000 0.850 19 L N -4.426 116.612 121.223 -0.309 0.000 3.943 19 L HA -0.288 4.133 4.340 -0.199 -0.201 0.529 19 L C -1.648 175.074 176.870 -0.247 0.000 1.173 19 L CA -0.127 54.532 54.840 -0.302 0.000 0.737 19 L CB -1.918 39.931 42.059 -0.351 0.000 1.321 19 L HN -0.277 7.850 8.230 -0.171 0.000 0.794 20 P HA -0.068 4.315 4.420 -0.062 0.000 0.237 20 P C 0.250 177.505 177.300 -0.075 0.000 1.178 20 P CA 0.382 63.436 63.100 -0.077 0.000 0.766 20 P CB 0.431 32.109 31.700 -0.037 0.000 0.876 21 G N -3.429 105.315 108.800 -0.094 0.000 2.425 21 G HA2 -0.197 3.714 3.960 -0.081 0.000 0.177 21 G HA3 -0.197 nan 3.960 nan 0.000 0.177 21 G C -0.910 173.947 174.900 -0.072 0.000 0.999 21 G CA -0.260 44.795 45.100 -0.075 0.000 0.723 21 G HN -0.097 8.021 8.290 -0.121 0.099 0.491 22 Q N -0.190 119.559 119.800 -0.085 0.000 2.477 22 Q HA 0.068 4.365 4.340 -0.072 0.000 0.252 22 Q C -0.824 175.109 176.000 -0.111 0.000 0.869 22 Q CA 0.743 56.492 55.803 -0.089 0.000 0.969 22 Q CB 1.626 30.309 28.738 -0.092 0.000 1.144 22 Q HN -0.127 8.089 8.270 -0.091 0.000 0.577 23 G N -1.624 107.103 108.800 -0.121 0.000 1.649 23 G HA2 -0.163 3.773 3.960 -0.140 0.000 0.099 23 G HA3 -0.163 nan 3.960 nan 0.000 0.099 23 G C -2.527 172.302 174.900 -0.119 0.000 1.449 23 G CA -0.086 44.937 45.100 -0.128 0.000 1.238 23 G HN -0.576 7.643 8.290 -0.118 0.000 0.398 24 L N 2.298 123.451 121.223 -0.118 0.000 2.541 24 L HA 0.369 4.657 4.340 -0.087 0.000 0.266 24 L C -1.785 175.012 176.870 -0.123 0.000 0.966 24 L CA -0.083 54.696 54.840 -0.101 0.000 0.871 24 L CB 3.199 45.208 42.059 -0.083 0.000 1.232 24 L HN -0.019 8.133 8.230 -0.131 0.000 0.408 25 V N 5.390 125.228 119.914 -0.128 0.000 2.614 25 V HA -0.023 4.094 4.120 -0.196 -0.114 0.291 25 V C -0.673 175.322 176.094 -0.164 0.000 1.049 25 V CA -0.074 62.122 62.300 -0.174 0.000 1.038 25 V CB 0.280 31.983 31.823 -0.200 0.000 0.980 25 V HN 0.073 8.201 8.190 -0.103 0.000 0.481 26 L N 3.923 125.032 121.223 -0.190 0.000 2.358 26 L HA 0.331 4.605 4.340 -0.110 0.000 0.268 26 L C -0.548 176.154 176.870 -0.280 0.000 1.032 26 L CA -1.696 53.044 54.840 -0.167 0.000 0.805 26 L CB 2.244 44.231 42.059 -0.120 0.000 1.253 26 L HN 0.067 8.173 8.230 -0.207 0.000 0.452 27 Y N 0.971 121.111 120.300 -0.267 0.000 2.721 27 Y HA 0.384 4.790 4.550 -0.240 0.000 0.328 27 Y C -1.496 174.069 175.900 -0.558 0.000 1.003 27 Y CA -2.720 55.179 58.100 -0.334 0.000 1.275 27 Y CB 0.523 38.793 38.460 -0.316 0.000 1.097 27 Y HN 0.581 8.792 8.280 -0.114 0.000 0.514 28 P HA -0.045 4.101 4.420 -0.456 0.000 0.231 28 P C -1.954 175.230 177.300 -0.193 0.000 1.756 28 P CA -0.095 62.843 63.100 -0.270 0.000 0.990 28 P CB -1.520 30.133 31.700 -0.078 0.000 1.973 29 Q N 0.093 119.621 119.800 -0.453 0.000 2.321 29 Q HA 0.192 4.511 4.340 -0.036 0.000 0.270 29 Q C -1.224 174.668 176.000 -0.180 0.000 1.032 29 Q CA -1.878 53.808 55.803 -0.195 0.000 0.784 29 Q CB 3.413 32.077 28.738 -0.124 0.000 1.264 29 Q HN -0.051 7.584 8.270 -0.945 0.068 0.448 30 I N 3.864 124.475 120.570 0.068 0.000 2.581 30 I HA -0.292 4.059 4.170 0.301 0.000 0.285 30 I C 1.046 177.191 176.117 0.046 0.000 1.129 30 I CA -0.155 61.236 61.300 0.152 0.000 1.397 30 I CB -2.170 35.925 38.000 0.158 0.000 1.399 30 I HN 0.575 8.829 8.210 0.072 0.000 0.537 31 G N 7.487 116.317 108.800 0.050 0.000 2.485 31 G HA2 -0.191 3.883 3.960 0.023 0.000 0.181 31 G HA3 -0.191 nan 3.960 nan 0.000 0.181 31 G C -2.051 172.819 174.900 -0.050 0.000 0.999 31 G CA -0.167 44.928 45.100 -0.008 0.000 0.721 31 G HN 0.108 8.480 8.290 0.137 0.000 0.486 32 D N -0.381 119.953 120.400 -0.111 0.000 2.374 32 D HA 0.516 5.082 4.640 -0.124 0.000 0.239 32 D C -2.075 174.200 176.300 -0.042 0.000 0.991 32 D CA -2.442 51.452 54.000 -0.177 0.000 0.960 32 D CB 2.666 43.238 40.800 -0.380 0.000 1.284 32 D HN -0.666 7.620 8.370 -0.139 0.000 0.512 33 K N -0.794 119.596 120.400 -0.017 0.000 2.508 33 K HA 0.707 5.287 4.320 0.244 -0.114 0.260 33 K C -1.768 174.859 176.600 0.044 0.000 0.949 33 K CA -1.317 55.029 56.287 0.099 0.000 0.834 33 K CB 3.757 36.315 32.500 0.096 0.000 1.365 33 K HN -0.059 8.144 8.250 -0.079 0.000 0.437 34 L N -1.657 119.625 121.223 0.098 0.000 2.436 34 L HA 0.880 5.400 4.340 -0.000 -0.181 0.268 34 L C -2.029 174.883 176.870 0.069 0.000 0.974 34 L CA -1.723 53.146 54.840 0.049 0.000 0.826 34 L CB 2.538 44.618 42.059 0.035 0.000 1.291 34 L HN 0.959 9.292 8.230 0.171 0.000 0.406 35 D N 1.200 121.613 120.400 0.021 0.000 2.471 35 D HA 0.465 5.353 4.640 0.095 -0.191 0.245 35 D C -1.550 174.744 176.300 -0.010 0.000 1.116 35 D CA -1.247 52.776 54.000 0.038 0.000 0.853 35 D CB 1.736 42.564 40.800 0.047 0.000 1.123 35 D HN 0.087 8.439 8.370 -0.030 0.000 0.540 36 I N 3.174 123.777 120.570 0.056 0.000 2.342 36 I HA 0.111 4.273 4.170 -0.015 0.000 0.291 36 I C -2.805 173.372 176.117 0.099 0.000 1.010 36 I CA -0.468 60.864 61.300 0.053 0.000 1.308 36 I CB 1.887 39.935 38.000 0.081 0.000 1.400 36 I HN 0.472 8.752 8.210 0.117 0.000 0.488 37 I N 8.386 129.016 120.570 0.100 0.000 2.512 37 I HA 0.657 5.117 4.170 0.190 -0.176 0.287 37 I C -1.853 174.440 176.117 0.293 0.000 1.069 37 I CA -1.432 59.987 61.300 0.199 0.000 1.056 37 I CB 3.224 41.368 38.000 0.240 0.000 1.229 37 I HN -0.327 7.907 8.210 0.039 0.000 0.429 38 c N 4.791 123.567 118.600 0.294 0.000 2.609 38 c HA 0.705 5.552 4.570 0.460 0.000 0.313 38 c C -1.784 172.417 174.090 0.185 0.000 1.175 38 c CA -3.230 53.279 56.329 0.301 0.000 1.434 38 c CB 2.282 44.909 42.510 0.195 0.000 2.005 38 c HN 0.967 9.331 8.230 0.223 0.000 0.471 39 P HA -0.082 4.295 4.420 -0.072 0.000 0.220 39 P C -1.502 175.761 177.300 -0.062 0.000 1.154 39 P CA 0.340 63.377 63.100 -0.105 0.000 0.837 39 P CB 0.517 31.984 31.700 -0.388 0.000 0.815 40 K N -4.793 115.586 120.400 -0.035 0.000 2.672 40 K HA -0.343 3.956 4.320 -0.036 0.000 0.595 40 K C -1.389 175.177 176.600 -0.057 0.000 2.575 40 K CA 0.708 56.974 56.287 -0.036 0.000 1.990 40 K CB 0.079 32.569 32.500 -0.016 0.000 2.751 40 K HN -0.696 7.547 8.250 -0.011 0.000 0.150 41 V N 2.509 122.397 119.914 -0.044 0.000 2.450 41 V HA -0.196 3.898 4.120 -0.043 0.000 0.281 41 V C -1.276 174.805 176.094 -0.022 0.000 1.019 41 V CA 1.027 63.308 62.300 -0.031 0.000 1.062 41 V CB -0.370 31.448 31.823 -0.009 0.000 0.979 41 V HN 0.534 8.699 8.190 -0.042 0.000 0.477 42 D N 4.358 124.739 120.400 -0.031 0.000 2.326 42 D HA 0.045 4.675 4.640 -0.017 0.000 0.095 42 D C 0.062 176.344 176.300 -0.029 0.000 1.442 42 D CA 0.482 54.465 54.000 -0.027 0.000 1.342 42 D CB 0.249 41.029 40.800 -0.033 0.000 2.455 42 D HN 0.003 8.347 8.370 -0.042 0.000 0.200 43 S N -0.203 115.474 115.700 -0.040 0.000 2.395 43 S HA -0.228 4.223 4.470 -0.031 0.000 0.225 43 S C 1.431 176.004 174.600 -0.045 0.000 1.027 43 S CA 1.914 60.091 58.200 -0.039 0.000 0.965 43 S CB 0.051 63.224 63.200 -0.044 0.000 0.812 43 S HN 0.030 8.311 8.310 -0.047 0.000 0.482 44 K N -1.019 119.345 120.400 -0.061 0.000 2.228 44 K HA -0.012 4.269 4.320 -0.065 0.000 0.202 44 K C -0.659 175.911 176.600 -0.049 0.000 1.051 44 K CA -0.396 55.849 56.287 -0.070 0.000 0.960 44 K CB 0.326 32.759 32.500 -0.111 0.000 0.743 44 K HN -0.460 7.899 8.250 -0.070 -0.151 0.458 45 T N -0.678 113.854 114.554 -0.037 0.000 3.720 45 T HA -0.222 4.121 4.350 -0.012 0.000 0.381 45 T C -0.197 174.495 174.700 -0.015 0.000 0.763 45 T CA 0.994 63.083 62.100 -0.018 0.000 1.957 45 T CB -1.131 67.731 68.868 -0.010 0.000 1.767 45 T HN -0.077 8.095 8.240 -0.040 0.045 0.743 46 V N -3.020 116.880 119.914 -0.024 0.000 3.219 46 V HA 0.159 4.274 4.120 -0.008 0.000 0.240 46 V C 1.153 177.241 176.094 -0.010 0.000 1.222 46 V CA 0.321 62.610 62.300 -0.018 0.000 1.181 46 V CB -0.188 31.617 31.823 -0.031 0.000 0.941 46 V HN -0.554 7.614 8.190 -0.036 0.000 0.471 47 G N -0.300 108.487 108.800 -0.022 0.000 2.470 47 G HA2 -0.233 3.714 3.960 -0.023 0.000 0.220 47 G HA3 -0.233 nan 3.960 nan 0.000 0.220 47 G C -0.162 174.723 174.900 -0.025 0.000 1.121 47 G CA 0.614 45.695 45.100 -0.031 0.000 0.766 47 G HN 0.113 8.384 8.290 -0.033 0.000 0.553 48 Q N -3.067 116.738 119.800 0.009 0.000 2.436 48 Q HA -0.267 4.115 4.340 0.071 0.000 0.362 48 Q C -1.234 174.821 176.000 0.092 0.000 1.423 48 Q CA 0.598 56.433 55.803 0.053 0.000 1.014 48 Q CB -2.023 26.743 28.738 0.047 0.000 1.177 48 Q HN 0.187 8.422 8.270 0.007 0.040 0.324 49 Y N -2.808 117.499 120.300 0.012 0.000 2.987 49 Y HA -0.510 4.080 4.550 0.066 0.000 0.177 49 Y C -2.564 173.351 175.900 0.026 0.000 1.560 49 Y CA 0.898 59.024 58.100 0.043 0.000 0.893 49 Y CB -0.810 37.680 38.460 0.049 0.000 1.372 49 Y HN 0.034 8.406 8.280 0.152 0.000 0.397 50 E N 3.179 123.220 120.200 -0.265 0.000 2.274 50 E HA 0.362 4.326 4.350 -0.644 0.000 0.269 50 E C -2.323 174.056 176.600 -0.369 0.000 0.891 50 E CA -0.778 55.354 56.400 -0.447 0.000 0.784 50 E CB 2.382 31.843 29.700 -0.398 0.000 1.225 50 E HN -0.190 8.119 8.360 -0.086 0.000 0.412 51 Y N 0.883 120.848 120.300 -0.557 0.000 2.571 51 Y HA 0.407 4.722 4.550 -0.473 -0.049 0.341 51 Y C -2.570 173.118 175.900 -0.353 0.000 1.076 51 Y CA -1.644 56.200 58.100 -0.427 0.000 1.029 51 Y CB 2.256 40.620 38.460 -0.159 0.000 1.308 51 Y HN -0.022 7.785 8.280 -0.788 0.000 0.461 52 Y N -1.231 119.105 120.300 0.060 0.000 2.581 52 Y HA 0.280 4.756 4.550 -0.123 0.000 0.345 52 Y C -1.374 174.553 175.900 0.046 0.000 1.036 52 Y CA -1.884 56.203 58.100 -0.022 0.000 1.042 52 Y CB 4.487 42.926 38.460 -0.034 0.000 1.289 52 Y HN 0.455 8.697 8.280 0.109 0.104 0.471 53 K N -0.392 120.115 120.400 0.177 0.000 2.814 53 K HA 0.417 4.883 4.320 -0.097 -0.204 0.205 53 K C -1.238 175.312 176.600 -0.082 0.000 1.093 53 K CA -1.300 54.985 56.287 -0.004 0.000 1.035 53 K CB 0.822 33.383 32.500 0.102 0.000 1.220 53 K HN 0.395 8.755 8.250 0.184 0.000 0.576 54 V N 4.238 124.083 119.914 -0.116 0.000 2.673 54 V HA -0.175 4.110 4.120 0.015 -0.155 0.303 54 V C -0.957 175.038 176.094 -0.166 0.000 1.046 54 V CA 1.369 63.625 62.300 -0.073 0.000 1.126 54 V CB 0.229 32.025 31.823 -0.044 0.000 0.934 54 V HN 0.088 8.108 8.190 -0.096 0.113 0.487 55 Y N 4.881 125.210 120.300 0.048 0.000 2.441 55 Y HA 0.265 4.846 4.550 0.052 0.000 0.334 55 Y C -0.894 175.041 175.900 0.058 0.000 1.061 55 Y CA -1.270 56.861 58.100 0.052 0.000 1.032 55 Y CB 4.449 42.940 38.460 0.051 0.000 1.266 55 Y HN 0.795 9.197 8.280 0.203 0.000 0.441 56 M N 3.837 123.591 119.600 0.257 0.000 2.268 56 M HA 0.088 4.789 4.480 0.188 -0.109 0.349 56 M C -1.471 174.914 176.300 0.141 0.000 1.485 56 M CA 1.304 56.720 55.300 0.195 0.000 1.094 56 M CB -0.461 32.268 32.600 0.215 0.000 1.843 56 M HN 0.614 9.075 8.290 0.284 0.000 0.460 57 V N -2.797 117.191 119.914 0.123 0.000 3.204 57 V HA 0.256 4.395 4.120 0.033 0.000 0.298 57 V C -1.999 174.139 176.094 0.073 0.000 1.328 57 V CA -2.382 59.959 62.300 0.069 0.000 1.035 57 V CB 3.085 34.940 31.823 0.054 0.000 1.095 57 V HN -0.169 8.115 8.190 0.157 0.000 0.442 58 D N 1.605 122.006 120.400 0.000 0.000 2.354 58 D HA 0.001 4.586 4.640 -0.091 0.000 0.238 58 D C 1.709 177.962 176.300 -0.079 0.000 1.250 58 D CA 0.763 54.722 54.000 -0.068 0.000 0.911 58 D CB 1.055 41.792 40.800 -0.104 0.000 1.163 58 D HN 0.007 8.366 8.370 -0.018 0.000 0.456 59 K N -0.320 119.898 120.400 -0.304 0.000 2.218 59 K HA -0.463 3.793 4.320 -0.107 0.000 0.205 59 K C 1.350 177.886 176.600 -0.106 0.000 1.046 59 K CA 3.532 59.644 56.287 -0.292 0.000 0.933 59 K CB -0.257 31.904 32.500 -0.565 0.000 0.728 59 K HN 0.452 8.425 8.250 -0.463 0.000 0.454 60 D N -1.810 118.528 120.400 -0.102 0.000 2.144 60 D HA -0.225 4.381 4.640 -0.057 0.000 0.199 60 D C 2.275 178.558 176.300 -0.029 0.000 0.984 60 D CA 3.370 57.334 54.000 -0.061 0.000 0.834 60 D CB -0.198 40.563 40.800 -0.064 0.000 0.955 60 D HN 0.200 8.460 8.370 -0.135 0.030 0.465 61 Q N -1.303 118.487 119.800 -0.018 0.000 2.137 61 Q HA -0.209 4.127 4.340 -0.005 0.000 0.198 61 Q C 2.315 178.330 176.000 0.025 0.000 0.960 61 Q CA 1.981 57.785 55.803 0.002 0.000 0.847 61 Q CB -0.187 28.554 28.738 0.006 0.000 0.915 61 Q HN -0.542 7.595 8.270 -0.026 0.118 0.448 62 A N -1.008 121.843 122.820 0.052 0.000 2.024 62 A HA -0.261 4.098 4.320 0.066 0.000 0.220 62 A C 1.168 178.776 177.584 0.040 0.000 1.164 62 A CA 2.617 54.698 52.037 0.074 0.000 0.643 62 A CB -0.556 18.544 19.000 0.167 0.000 0.806 62 A HN -0.405 7.706 8.150 0.054 0.072 0.451 63 D N -2.946 117.464 120.400 0.018 0.000 2.137 63 D HA -0.124 4.522 4.640 0.009 0.000 0.202 63 D C 2.141 178.441 176.300 0.000 0.000 0.970 63 D CA 2.156 56.159 54.000 0.004 0.000 0.837 63 D CB 0.490 41.283 40.800 -0.011 0.000 0.981 63 D HN -0.445 7.818 8.370 0.009 0.111 0.475 64 R N -2.604 117.896 120.500 -0.001 0.000 2.236 64 R HA -0.019 4.319 4.340 -0.004 0.000 0.208 64 R C 0.530 176.831 176.300 0.001 0.000 1.036 64 R CA -0.346 55.753 56.100 -0.002 0.000 1.001 64 R CB 0.056 30.352 30.300 -0.006 0.000 0.896 64 R HN -0.581 7.688 8.270 -0.002 0.000 0.464 65 c N -1.209 117.395 118.600 0.007 0.000 4.454 65 c HA -0.254 4.324 4.570 0.014 0.000 0.298 65 c C -2.068 172.029 174.090 0.011 0.000 1.384 65 c CA 0.626 56.960 56.329 0.008 0.000 2.002 65 c CB -3.006 39.504 42.510 0.001 0.000 1.249 65 c HN -0.173 8.025 8.230 0.011 0.038 0.783 66 T N -4.246 110.314 114.554 0.010 0.000 2.900 66 T HA 0.700 5.186 4.350 0.012 -0.128 0.295 66 T C -0.807 173.894 174.700 0.002 0.000 1.044 66 T CA -2.511 59.593 62.100 0.006 0.000 0.995 66 T CB 3.132 71.999 68.868 -0.003 0.000 1.072 66 T HN -0.526 7.720 8.240 0.010 0.000 0.473 67 I N 1.014 121.577 120.570 -0.012 0.000 2.577 67 I HA 0.047 4.202 4.170 -0.025 0.000 0.300 67 I C -0.119 175.943 176.117 -0.092 0.000 0.990 67 I CA -2.692 58.574 61.300 -0.056 0.000 1.283 67 I CB 0.690 38.621 38.000 -0.115 0.000 1.411 67 I HN 0.388 8.464 8.210 -0.008 0.129 0.515 68 K N 3.200 123.535 120.400 -0.108 0.000 2.298 68 K HA -0.015 4.262 4.320 -0.072 0.000 0.280 68 K C 1.190 177.704 176.600 -0.144 0.000 1.032 68 K CA -0.720 55.507 56.287 -0.099 0.000 0.958 68 K CB 0.655 33.111 32.500 -0.073 0.000 0.978 68 K HN 0.159 8.344 8.250 -0.108 0.000 0.472 69 K N 6.080 126.419 120.400 -0.102 0.000 2.281 69 K HA -0.221 4.025 4.320 -0.124 0.000 0.203 69 K C 0.061 176.607 176.600 -0.089 0.000 1.046 69 K CA 2.365 58.594 56.287 -0.096 0.000 0.938 69 K CB -0.483 31.984 32.500 -0.055 0.000 0.737 69 K HN 0.654 8.859 8.250 -0.074 0.000 0.458 70 E N -3.160 116.995 120.200 -0.077 0.000 2.511 70 E HA -0.116 4.211 4.350 -0.038 0.000 0.196 70 E C -0.160 176.404 176.600 -0.060 0.000 1.066 70 E CA 0.246 56.614 56.400 -0.053 0.000 0.871 70 E CB -0.617 29.061 29.700 -0.036 0.000 0.863 70 E HN 0.045 8.315 8.360 -0.074 0.045 0.520 71 N N -0.322 118.298 118.700 -0.134 0.000 2.267 71 N HA -0.231 4.475 4.740 -0.057 0.000 0.226 71 N C -0.349 175.141 175.510 -0.033 0.000 1.314 71 N CA 0.743 53.692 53.050 -0.169 0.000 0.887 71 N CB 0.449 38.543 38.487 -0.656 0.000 1.120 71 N HN -0.449 7.631 8.380 -0.181 0.191 0.440 72 T N -5.928 108.712 114.554 0.144 0.000 3.847 72 T HA 0.046 4.521 4.350 0.208 0.000 0.323 72 T C -2.205 172.665 174.700 0.284 0.000 0.888 72 T CA 0.933 63.157 62.100 0.206 0.000 1.157 72 T CB 0.013 68.943 68.868 0.104 0.000 1.070 72 T HN -0.036 8.353 8.240 0.249 0.000 0.538 73 P HA 0.274 4.742 4.420 0.080 0.000 0.225 73 P C -1.304 176.026 177.300 0.050 0.000 1.813 73 P CA -0.734 62.444 63.100 0.130 0.000 1.013 73 P CB -1.734 30.009 31.700 0.072 0.000 1.961 74 L N 0.815 121.981 121.223 -0.095 0.000 2.485 74 L HA 0.414 4.107 4.340 -1.391 -0.187 0.275 74 L C -1.360 175.340 176.870 -0.283 0.000 1.207 74 L CA 0.578 55.038 54.840 -0.633 0.000 0.855 74 L CB 0.824 42.552 42.059 -0.551 0.000 1.114 74 L HN -0.280 7.946 8.230 0.083 0.054 0.485 75 L N 3.065 124.116 121.223 -0.287 0.000 2.218 75 L HA 0.255 4.574 4.340 -0.035 0.000 0.243 75 L C 0.489 177.335 176.870 -0.040 0.000 1.132 75 L CA -1.447 53.336 54.840 -0.094 0.000 1.052 75 L CB 3.115 45.139 42.059 -0.058 0.000 1.599 75 L HN 0.113 7.966 8.230 -0.467 0.097 0.468 76 N N -2.451 116.269 118.700 0.033 0.000 2.405 76 N HA -0.348 4.448 4.740 0.094 0.000 0.218 76 N C -1.685 173.907 175.510 0.136 0.000 0.237 76 N CA 2.371 55.480 53.050 0.098 0.000 4.183 76 N CB -0.589 37.974 38.487 0.127 0.000 0.836 76 N HN 0.372 8.774 8.380 0.036 0.000 0.223 77 c N -0.087 118.588 118.600 0.125 0.000 2.884 77 c HA 0.113 4.735 4.570 0.087 0.000 0.368 77 c C -2.007 172.153 174.090 0.116 0.000 0.980 77 c CA -0.966 55.424 56.329 0.102 0.000 1.307 77 c CB -0.142 42.417 42.510 0.082 0.000 1.601 77 c HN -0.286 7.967 8.230 0.115 0.046 0.472 78 A N 5.137 128.009 122.820 0.085 0.000 2.286 78 A HA 0.289 4.724 4.320 0.192 0.000 0.286 78 A C 0.035 177.582 177.584 -0.061 0.000 1.097 78 A CA -0.768 51.306 52.037 0.062 0.000 0.821 78 A CB 1.744 20.761 19.000 0.028 0.000 1.076 78 A HN 0.205 8.391 8.150 0.060 0.000 0.490 79 K N -0.232 119.997 120.400 -0.285 0.000 1.973 79 K HA -0.184 4.017 4.320 -0.198 0.000 0.212 79 K C -0.177 176.332 176.600 -0.151 0.000 1.047 79 K CA 3.894 60.003 56.287 -0.298 0.000 0.937 79 K CB -1.650 30.523 32.500 -0.546 0.000 0.721 79 K HN 0.425 8.377 8.250 -0.495 0.000 0.440 80 P HA 0.123 4.510 4.420 -0.056 0.000 0.237 80 P C -1.487 175.798 177.300 -0.026 0.000 1.723 80 P CA 0.723 63.788 63.100 -0.060 0.000 0.882 80 P CB -1.532 30.140 31.700 -0.045 0.000 1.810 81 D N -1.150 119.236 120.400 -0.024 0.000 2.184 81 D HA 0.057 4.701 4.640 0.006 0.000 0.508 81 D C -0.863 175.437 176.300 -0.001 0.000 0.947 81 D CA 0.124 54.124 54.000 0.001 0.000 1.032 81 D CB 2.031 42.843 40.800 0.020 0.000 1.460 81 D HN -0.140 8.109 8.370 -0.041 0.096 0.467 82 Q N -1.746 118.046 119.800 -0.014 0.000 1.261 82 Q HA -0.452 3.875 4.340 -0.021 0.000 0.355 82 Q C -2.120 173.882 176.000 0.004 0.000 0.992 82 Q CA 1.621 57.416 55.803 -0.013 0.000 0.652 82 Q CB -0.484 28.244 28.738 -0.017 0.000 4.564 82 Q HN -0.365 7.888 8.270 -0.028 0.000 0.538 83 D N -1.301 119.101 120.400 0.002 0.000 2.520 83 D HA -0.189 4.652 4.640 0.031 -0.183 0.243 83 D C -0.729 175.595 176.300 0.041 0.000 1.160 83 D CA 0.525 54.538 54.000 0.022 0.000 0.877 83 D CB -0.070 40.736 40.800 0.009 0.000 1.150 83 D HN -0.013 8.352 8.370 -0.009 0.000 0.494 84 I N 3.864 124.478 120.570 0.073 0.000 2.359 84 I HA 0.118 4.330 4.170 0.070 0.000 0.294 84 I C -2.028 174.154 176.117 0.107 0.000 0.987 84 I CA -1.136 60.220 61.300 0.093 0.000 1.225 84 I CB 2.977 41.049 38.000 0.119 0.000 1.366 84 I HN -0.310 7.952 8.210 0.088 0.000 0.466 85 K N 6.061 126.500 120.400 0.066 0.000 2.507 85 K HA 0.826 5.449 4.320 0.118 -0.232 0.251 85 K C -1.410 175.180 176.600 -0.017 0.000 0.943 85 K CA -1.532 54.787 56.287 0.054 0.000 0.794 85 K CB 2.012 34.528 32.500 0.027 0.000 1.188 85 K HN 0.068 8.331 8.250 0.021 0.000 0.428 86 F N 4.544 124.525 119.950 0.052 0.000 2.604 86 F HA 0.219 4.772 4.527 0.043 0.000 0.316 86 F C -2.190 173.637 175.800 0.046 0.000 1.136 86 F CA 0.313 58.340 58.000 0.044 0.000 0.989 86 F CB 5.091 44.114 39.000 0.037 0.000 1.258 86 F HN 0.705 9.127 8.300 0.203 0.000 0.451 87 T N 6.625 121.366 114.554 0.312 0.000 2.809 87 T HA 0.670 5.327 4.350 0.186 -0.195 0.284 87 T C -0.962 173.881 174.700 0.237 0.000 0.992 87 T CA -1.962 60.267 62.100 0.214 0.000 0.957 87 T CB 1.143 70.092 68.868 0.134 0.000 0.942 87 T HN 0.072 8.505 8.240 0.322 0.000 0.439 88 I N 8.574 129.262 120.570 0.198 0.000 2.441 88 I HA 0.283 4.547 4.170 0.156 0.000 0.295 88 I C -2.142 174.105 176.117 0.216 0.000 0.994 88 I CA -0.991 60.417 61.300 0.179 0.000 1.144 88 I CB 3.190 41.283 38.000 0.155 0.000 1.314 88 I HN 0.900 9.218 8.210 0.181 0.000 0.445 89 K N 5.222 125.739 120.400 0.195 0.000 2.413 89 K HA 0.317 4.811 4.320 0.290 0.000 0.257 89 K C -0.684 176.071 176.600 0.258 0.000 0.946 89 K CA -1.502 54.924 56.287 0.232 0.000 0.823 89 K CB 1.908 34.498 32.500 0.150 0.000 1.109 89 K HN 0.200 8.533 8.250 0.139 0.000 0.427 90 F N 4.960 124.974 119.950 0.106 0.000 2.685 90 F HA 0.130 4.860 4.527 0.339 0.000 0.349 90 F C -0.598 175.267 175.800 0.108 0.000 1.294 90 F CA 0.073 58.161 58.000 0.146 0.000 1.201 90 F CB -2.210 36.786 39.000 -0.008 0.000 1.615 90 F HN 0.694 9.350 8.300 0.594 0.000 0.674 91 Q N 2.766 122.666 119.800 0.166 0.000 2.312 91 Q HA 0.003 4.424 4.340 0.136 0.000 0.236 91 Q C 1.068 177.138 176.000 0.116 0.000 0.965 91 Q CA -0.549 55.328 55.803 0.124 0.000 0.894 91 Q CB 1.799 30.591 28.738 0.090 0.000 1.225 91 Q HN -0.336 7.961 8.270 0.112 0.040 0.478 92 E N 0.669 120.957 120.200 0.146 0.000 2.072 92 E HA -0.162 4.287 4.350 0.165 0.000 0.191 92 E C 0.016 176.782 176.600 0.276 0.000 0.985 92 E CA 2.055 58.573 56.400 0.196 0.000 0.801 92 E CB 0.408 30.230 29.700 0.204 0.000 0.750 92 E HN 0.364 8.808 8.360 0.139 0.000 0.452 93 F N -3.474 116.492 119.950 0.027 0.000 2.591 93 F HA 0.088 4.780 4.527 0.028 -0.149 0.309 93 F C -1.679 174.138 175.800 0.030 0.000 1.098 93 F CA -0.466 57.556 58.000 0.038 0.000 0.937 93 F CB 3.005 42.045 39.000 0.066 0.000 1.250 93 F HN -0.713 7.751 8.300 0.273 0.000 0.447 94 S N 2.757 118.494 115.700 0.061 0.000 2.664 94 S HA 0.524 5.044 4.470 0.084 0.000 0.262 94 S C -1.237 173.435 174.600 0.119 0.000 1.229 94 S CA -3.918 54.317 58.200 0.057 0.000 1.151 94 S CB 1.024 64.192 63.200 -0.054 0.000 1.054 94 S HN 0.377 9.017 8.310 -0.101 -0.390 0.483 95 P HA 0.079 4.594 4.420 0.157 0.000 0.233 95 P C -0.006 177.342 177.300 0.080 0.000 1.167 95 P CA 0.659 63.838 63.100 0.132 0.000 0.770 95 P CB 0.566 32.341 31.700 0.124 0.000 0.837 96 N N -1.540 117.198 118.700 0.063 0.000 2.148 96 N HA -0.109 4.656 4.740 0.042 0.000 0.186 96 N C -0.600 174.932 175.510 0.037 0.000 1.031 96 N CA 1.584 54.660 53.050 0.044 0.000 0.848 96 N CB 1.009 39.519 38.487 0.039 0.000 1.005 96 N HN -0.111 8.256 8.380 0.065 0.052 0.427 97 L N -2.653 118.591 121.223 0.034 0.000 2.611 97 L HA 0.207 4.579 4.340 0.053 0.000 0.260 97 L C -1.224 175.678 176.870 0.052 0.000 0.924 97 L CA -0.077 54.785 54.840 0.037 0.000 0.901 97 L CB 1.873 43.935 42.059 0.005 0.000 1.369 97 L HN -0.711 7.536 8.230 0.028 0.000 0.415 98 W N 4.979 126.183 121.300 -0.159 0.000 2.632 98 W HA -0.125 4.375 4.660 -0.266 0.000 0.248 98 W C -0.481 175.865 176.519 -0.288 0.000 1.259 98 W CA 1.552 58.764 57.345 -0.223 0.000 1.288 98 W CB 0.113 29.466 29.460 -0.177 0.000 1.136 98 W HN 0.531 8.844 8.180 0.221 0.000 0.640 99 G N -3.468 105.256 108.800 -0.126 0.000 2.448 99 G HA2 -0.220 3.570 3.960 -0.283 0.000 0.218 99 G HA3 -0.220 nan 3.960 nan 0.000 0.218 99 G C 0.650 175.227 174.900 -0.538 0.000 1.135 99 G CA 0.274 45.206 45.100 -0.279 0.000 0.784 99 G HN -0.291 7.899 8.290 -0.037 0.077 0.543 100 L N -1.552 119.381 121.223 -0.483 0.000 2.341 100 L HA 0.058 3.988 4.340 -0.683 0.000 0.214 100 L C -0.398 175.929 176.870 -0.905 0.000 1.115 100 L CA 0.587 55.065 54.840 -0.602 0.000 0.820 100 L CB 0.349 42.242 42.059 -0.277 0.000 0.944 100 L HN -0.781 7.236 8.230 -0.311 0.027 0.452 101 E N -2.992 116.708 120.200 -0.834 0.000 2.374 101 E HA -0.058 3.897 4.350 -0.657 0.000 0.260 101 E C -1.204 174.645 176.600 -1.251 0.000 1.101 101 E CA 0.864 56.719 56.400 -0.908 0.000 0.907 101 E CB 1.226 30.341 29.700 -0.975 0.000 1.014 101 E HN -0.734 7.066 8.360 -0.680 0.152 0.427 102 F N -1.031 118.608 119.950 -0.519 0.000 2.563 102 F HA 0.203 4.486 4.527 -0.407 0.000 0.316 102 F C -0.632 174.978 175.800 -0.317 0.000 1.076 102 F CA -0.496 57.267 58.000 -0.394 0.000 0.921 102 F CB 2.368 41.195 39.000 -0.289 0.000 1.209 102 F HN 0.092 8.185 8.300 -0.345 0.000 0.462 103 Q N 1.538 121.310 119.800 -0.047 0.000 2.301 103 Q HA 0.182 4.455 4.340 -0.112 0.000 0.267 103 Q C -0.143 175.888 176.000 0.052 0.000 1.035 103 Q CA -0.968 54.802 55.803 -0.054 0.000 0.856 103 Q CB 1.708 30.405 28.738 -0.069 0.000 1.337 103 Q HN 0.277 8.563 8.270 0.026 0.000 0.450 104 K N 0.372 120.798 120.400 0.042 0.000 2.109 104 K HA -0.027 4.336 4.320 0.071 0.000 0.243 104 K C -0.125 176.513 176.600 0.063 0.000 1.006 104 K CA -0.422 55.901 56.287 0.059 0.000 0.917 104 K CB 0.735 33.265 32.500 0.050 0.000 1.081 104 K HN 0.180 8.441 8.250 0.018 0.000 0.468 105 N N -2.309 116.426 118.700 0.059 0.000 2.721 105 N HA -0.362 4.447 4.740 0.049 -0.039 0.249 105 N C -0.764 174.786 175.510 0.067 0.000 1.072 105 N CA 1.611 54.694 53.050 0.055 0.000 0.710 105 N CB -0.849 37.664 38.487 0.044 0.000 0.993 105 N HN 0.208 8.622 8.380 0.056 0.000 0.547 106 K N -1.736 118.722 120.400 0.097 0.000 2.385 106 K HA 0.332 4.708 4.320 0.095 0.000 0.248 106 K C -2.629 174.073 176.600 0.170 0.000 0.955 106 K CA -1.322 55.048 56.287 0.138 0.000 0.816 106 K CB 3.579 36.209 32.500 0.217 0.000 1.250 106 K HN -0.440 7.856 8.250 0.098 0.014 0.434 107 D N 0.898 121.401 120.400 0.173 0.000 2.863 107 D HA 0.544 5.556 4.640 0.237 -0.230 0.245 107 D C -1.331 175.104 176.300 0.224 0.000 1.211 107 D CA -0.870 53.252 54.000 0.203 0.000 0.888 107 D CB 2.596 43.473 40.800 0.127 0.000 1.483 107 D HN -0.067 8.366 8.370 0.105 0.000 0.533 108 Y N 4.211 124.604 120.300 0.155 0.000 2.393 108 Y HA 0.210 4.858 4.550 0.164 0.000 0.341 108 Y C -2.071 173.982 175.900 0.256 0.000 0.988 108 Y CA -0.390 57.813 58.100 0.171 0.000 1.078 108 Y CB 2.882 41.413 38.460 0.118 0.000 1.203 108 Y HN -0.251 8.275 8.280 0.409 0.000 0.453 109 Y N 0.660 121.022 120.300 0.103 0.000 2.485 109 Y HA 0.719 5.525 4.550 0.064 -0.217 0.345 109 Y C -0.624 175.327 175.900 0.085 0.000 0.998 109 Y CA -2.035 56.103 58.100 0.064 0.000 1.059 109 Y CB 3.766 42.234 38.460 0.012 0.000 1.234 109 Y HN 0.309 8.766 8.280 0.294 0.000 0.461 110 I N 0.525 121.174 120.570 0.132 0.000 2.752 110 I HA 0.392 4.775 4.170 0.152 -0.122 0.295 110 I C -2.097 174.059 176.117 0.065 0.000 1.219 110 I CA -0.735 60.632 61.300 0.112 0.000 1.030 110 I CB 4.289 42.339 38.000 0.084 0.000 1.259 110 I HN -0.164 8.043 8.210 -0.005 0.000 0.423 111 I N 0.248 120.872 120.570 0.090 0.000 3.042 111 I HA 1.004 5.336 4.170 0.016 -0.152 0.310 111 I C -2.356 173.800 176.117 0.065 0.000 1.117 111 I CA -2.434 58.901 61.300 0.058 0.000 1.003 111 I CB 4.669 42.710 38.000 0.068 0.000 1.228 111 I HN 0.696 8.983 8.210 0.129 0.000 0.443 112 S N -0.850 114.861 115.700 0.018 0.000 2.651 112 S HA 0.510 5.025 4.470 0.075 0.000 0.279 112 S C -1.297 173.285 174.600 -0.029 0.000 1.148 112 S CA -2.152 56.052 58.200 0.007 0.000 0.837 112 S CB 1.997 65.165 63.200 -0.054 0.000 1.138 112 S HN 0.049 8.353 8.310 -0.011 0.000 0.478 113 T N -0.689 113.848 114.554 -0.028 0.000 3.374 113 T HA 0.334 4.657 4.350 -0.046 0.000 0.267 113 T C 1.054 175.697 174.700 -0.096 0.000 0.996 113 T CA -1.238 60.842 62.100 -0.034 0.000 0.977 113 T CB 0.283 69.168 68.868 0.029 0.000 1.149 113 T HN 0.378 8.623 8.240 0.009 0.000 0.517 114 S N 2.008 117.545 115.700 -0.272 0.000 2.493 114 S HA -0.346 3.730 4.470 -0.656 0.000 0.243 114 S C 0.691 175.159 174.600 -0.219 0.000 0.991 114 S CA 2.065 59.920 58.200 -0.575 0.000 0.957 114 S CB -0.154 62.438 63.200 -1.015 0.000 0.756 114 S HN 0.322 8.400 8.310 -0.275 0.067 0.521 115 N N -0.402 118.227 118.700 -0.119 0.000 2.331 115 N HA -0.140 4.571 4.740 -0.049 0.000 0.180 115 N C 0.704 176.200 175.510 -0.024 0.000 1.019 115 N CA 0.926 53.944 53.050 -0.054 0.000 0.881 115 N CB -0.034 38.425 38.487 -0.046 0.000 0.972 115 N HN -0.223 8.016 8.380 -0.122 0.068 0.435 116 G N 0.027 108.811 108.800 -0.027 0.000 2.421 116 G HA2 -0.414 3.521 3.960 -0.042 0.000 0.300 116 G HA3 -0.414 nan 3.960 nan 0.000 0.300 116 G C -0.709 174.184 174.900 -0.012 0.000 0.974 116 G CA 0.927 46.001 45.100 -0.044 0.000 1.062 116 G HN -0.045 8.068 8.290 -0.033 0.157 0.514 117 S N -1.513 114.187 115.700 0.000 0.000 2.559 117 S HA -0.243 4.235 4.470 0.014 0.000 0.282 117 S C 1.683 176.301 174.600 0.030 0.000 1.336 117 S CA -0.827 57.381 58.200 0.014 0.000 1.037 117 S CB 1.065 64.271 63.200 0.009 0.000 0.853 117 S HN -0.377 7.930 8.310 -0.006 0.000 0.523 118 L N 4.296 125.541 121.223 0.036 0.000 2.042 118 L HA -0.195 4.182 4.340 0.062 0.000 0.210 118 L C 1.786 178.682 176.870 0.042 0.000 1.076 118 L CA 2.797 57.665 54.840 0.047 0.000 0.749 118 L CB -0.540 41.544 42.059 0.042 0.000 0.893 118 L HN 0.614 8.862 8.230 0.031 0.000 0.432 119 E N -2.753 117.466 120.200 0.032 0.000 2.153 119 E HA -0.204 4.164 4.350 0.030 0.000 0.194 119 E C 0.710 177.331 176.600 0.034 0.000 0.988 119 E CA 1.861 58.278 56.400 0.029 0.000 0.811 119 E CB -0.000 29.712 29.700 0.020 0.000 0.746 119 E HN -0.318 8.058 8.360 0.027 0.000 0.466 120 G N -4.293 104.528 108.800 0.036 0.000 3.575 120 G HA2 0.271 4.338 3.960 0.045 0.000 0.273 120 G HA3 0.271 nan 3.960 nan 0.000 0.273 120 G C 0.121 175.055 174.900 0.057 0.000 1.053 120 G CA -0.685 44.441 45.100 0.042 0.000 0.803 120 G HN -0.468 7.695 8.290 0.032 0.146 0.528 121 L N -1.961 119.303 121.223 0.069 0.000 2.083 121 L HA -0.148 4.225 4.340 0.056 0.000 0.209 121 L C 0.143 177.103 176.870 0.150 0.000 1.083 121 L CA 2.778 57.674 54.840 0.094 0.000 0.752 121 L CB 0.182 42.311 42.059 0.117 0.000 0.899 121 L HN -0.980 7.223 8.230 0.063 0.065 0.433 122 D N -4.785 115.699 120.400 0.139 0.000 2.403 122 D HA -0.055 4.714 4.640 0.215 0.000 0.280 122 D C -0.003 176.367 176.300 0.117 0.000 1.091 122 D CA -0.186 53.908 54.000 0.156 0.000 0.884 122 D CB 1.007 41.887 40.800 0.133 0.000 1.427 122 D HN 0.030 8.450 8.370 0.106 0.013 0.504 123 N N 0.057 118.807 118.700 0.083 0.000 2.297 123 N HA -0.129 4.642 4.740 0.051 0.000 0.232 123 N C 0.456 176.002 175.510 0.059 0.000 1.311 123 N CA 0.435 53.520 53.050 0.058 0.000 0.897 123 N CB 0.619 39.131 38.487 0.040 0.000 1.137 123 N HN -0.158 8.269 8.380 0.078 0.000 0.449 124 Q N -1.909 117.910 119.800 0.031 0.000 2.903 124 Q HA -0.012 4.351 4.340 0.038 0.000 0.295 124 Q C -1.399 174.614 176.000 0.022 0.000 1.157 124 Q CA 0.623 56.436 55.803 0.017 0.000 0.930 124 Q CB -2.194 26.524 28.738 -0.032 0.000 1.571 124 Q HN 0.472 8.753 8.270 0.018 0.000 0.440 125 E N -0.407 119.814 120.200 0.035 0.000 2.393 125 E HA 0.833 5.342 4.350 0.018 -0.148 0.273 125 E C -1.270 175.345 176.600 0.024 0.000 0.918 125 E CA -1.546 54.868 56.400 0.024 0.000 0.773 125 E CB 5.025 34.736 29.700 0.019 0.000 1.275 125 E HN -0.433 7.891 8.360 0.048 0.064 0.451 126 G N -1.791 107.016 108.800 0.011 0.000 2.645 126 G HA2 0.136 4.095 3.960 -0.002 0.000 0.292 126 G HA3 0.136 nan 3.960 nan 0.000 0.292 126 G C -1.704 173.190 174.900 -0.009 0.000 1.415 126 G CA 0.132 45.232 45.100 -0.001 0.000 0.785 126 G HN 0.021 8.316 8.290 0.009 0.000 0.483 127 G N -2.732 106.055 108.800 -0.021 0.000 3.342 127 G HA2 0.252 4.201 3.960 -0.018 0.000 0.252 127 G HA3 0.252 nan 3.960 nan 0.000 0.252 127 G C 0.207 175.084 174.900 -0.039 0.000 1.011 127 G CA 0.096 45.182 45.100 -0.024 0.000 0.869 127 G HN 0.101 8.374 8.290 -0.028 0.000 0.514 128 V N 1.746 121.626 119.914 -0.057 0.000 2.323 128 V HA -0.271 3.802 4.120 -0.079 0.000 0.244 128 V C 0.741 176.793 176.094 -0.071 0.000 1.041 128 V CA 3.246 65.497 62.300 -0.082 0.000 1.025 128 V CB 0.029 31.773 31.823 -0.132 0.000 0.656 128 V HN -0.388 7.769 8.190 -0.055 0.000 0.451 129 c N -0.634 117.933 118.600 -0.054 0.000 2.410 129 c HA -0.413 4.207 4.570 -0.051 -0.081 0.281 129 c C 1.649 175.721 174.090 -0.029 0.000 1.318 129 c CA 2.368 58.674 56.329 -0.039 0.000 1.776 129 c CB -2.266 40.235 42.510 -0.015 0.000 1.942 129 c HN 0.108 8.308 8.230 -0.049 0.000 0.508 130 Q N -0.949 118.835 119.800 -0.028 0.000 2.311 130 Q HA -0.167 4.163 4.340 -0.016 0.000 0.203 130 Q C 0.882 176.865 176.000 -0.029 0.000 0.954 130 Q CA 2.229 58.018 55.803 -0.022 0.000 0.885 130 Q CB 0.434 29.161 28.738 -0.018 0.000 0.963 130 Q HN 0.147 8.266 8.270 -0.030 0.132 0.471 131 T N -1.835 112.694 114.554 -0.041 0.000 3.467 131 T HA 0.175 4.502 4.350 -0.038 0.000 0.258 131 T C 0.714 175.377 174.700 -0.061 0.000 0.999 131 T CA 0.826 62.899 62.100 -0.045 0.000 1.148 131 T CB 1.029 69.874 68.868 -0.039 0.000 1.186 131 T HN -0.209 7.842 8.240 -0.047 0.161 0.401 132 R N 0.652 121.106 120.500 -0.076 0.000 2.127 132 R HA -0.245 4.032 4.340 -0.105 0.000 0.238 132 R C 0.064 176.299 176.300 -0.108 0.000 1.134 132 R CA 0.818 56.857 56.100 -0.102 0.000 0.975 132 R CB 0.225 30.453 30.300 -0.120 0.000 0.865 132 R HN -0.274 7.952 8.270 -0.073 0.000 0.447 133 A N -2.846 119.920 122.820 -0.090 0.000 1.701 133 A HA -0.309 4.123 4.320 -0.068 -0.153 0.223 133 A C -2.316 175.204 177.584 -0.106 0.000 1.303 133 A CA 0.654 52.640 52.037 -0.085 0.000 0.689 133 A CB -1.025 17.929 19.000 -0.077 0.000 1.177 133 A HN -0.062 8.006 8.150 -0.080 0.034 0.227 134 M N 2.663 122.201 119.600 -0.104 0.000 2.986 134 M HA 0.084 4.491 4.480 -0.121 0.000 0.241 134 M C -2.222 174.026 176.300 -0.085 0.000 1.191 134 M CA -0.508 54.723 55.300 -0.114 0.000 1.143 134 M CB -0.453 32.057 32.600 -0.150 0.000 1.242 134 M HN 0.232 8.469 8.290 -0.089 0.000 0.543 135 K N 1.109 121.453 120.400 -0.093 0.000 2.395 135 K HA 0.986 5.391 4.320 -0.071 -0.128 0.245 135 K C -2.159 174.344 176.600 -0.161 0.000 1.017 135 K CA -2.580 53.644 56.287 -0.104 0.000 0.852 135 K CB 4.306 36.755 32.500 -0.086 0.000 1.311 135 K HN -0.124 8.061 8.250 -0.107 0.000 0.452 136 I N -4.169 116.281 120.570 -0.200 0.000 2.740 136 I HA 0.806 5.011 4.170 -0.219 -0.166 0.303 136 I C -2.505 173.359 176.117 -0.422 0.000 1.044 136 I CA -2.100 59.062 61.300 -0.229 0.000 1.064 136 I CB 4.136 42.062 38.000 -0.123 0.000 1.249 136 I HN 0.592 8.698 8.210 -0.173 0.000 0.433 137 L N 3.897 124.894 121.223 -0.375 0.000 2.410 137 L HA 0.809 5.022 4.340 -0.501 -0.174 0.270 137 L C -2.209 174.550 176.870 -0.184 0.000 0.983 137 L CA -1.036 53.564 54.840 -0.399 0.000 0.822 137 L CB 4.393 46.183 42.059 -0.448 0.000 1.285 137 L HN -0.286 7.782 8.230 -0.270 0.000 0.409 138 M N 5.896 125.461 119.600 -0.059 0.000 2.046 138 M HA 0.324 4.730 4.480 -0.123 0.000 0.309 138 M C -2.182 174.128 176.300 0.016 0.000 0.935 138 M CA -0.543 54.738 55.300 -0.032 0.000 0.915 138 M CB 2.670 35.296 32.600 0.044 0.000 1.474 138 M HN 0.111 8.412 8.290 0.019 0.000 0.415 139 K N 6.494 126.858 120.400 -0.059 0.000 2.293 139 K HA 0.224 4.563 4.320 0.031 0.000 0.267 139 K C -1.846 174.740 176.600 -0.023 0.000 1.010 139 K CA -0.635 55.636 56.287 -0.025 0.000 0.875 139 K CB 1.158 33.621 32.500 -0.061 0.000 1.106 139 K HN 0.437 8.596 8.250 -0.151 0.000 0.450 140 V N 9.211 129.142 119.914 0.028 0.000 2.498 140 V HA 0.278 4.412 4.120 0.023 0.000 0.283 140 V C -1.959 174.163 176.094 0.048 0.000 1.015 140 V CA -1.398 60.925 62.300 0.038 0.000 0.867 140 V CB 1.959 33.815 31.823 0.054 0.000 1.025 140 V HN -0.200 8.023 8.190 0.055 0.000 0.441 141 G N 6.488 115.310 108.800 0.036 0.000 3.434 141 G HA2 0.149 4.132 3.960 0.039 0.000 0.192 141 G HA3 0.149 nan 3.960 nan 0.000 0.192 141 G C -0.517 174.404 174.900 0.036 0.000 1.704 141 G CA -0.552 44.569 45.100 0.035 0.000 0.936 141 G HN -0.041 8.266 8.290 0.028 0.000 0.623 142 Q N 0.000 119.818 119.800 0.031 0.000 2.315 142 Q HA 0.000 4.359 4.340 0.032 0.000 0.214 142 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 142 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 142 Q HN 0.000 8.286 8.270 0.027 0.000 0.481