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 2coa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTLR EGWVVHYSNK DTLRKRHYWR LDCKCITLFQ NNTTNRYYKE DATA SEQUENCE IPLSEILTVE SAQNFSLVPP GTNPHCFEIV TANATYFVGE MPGGTPGGPS DATA SEQUENCE GQGAEAARGW ETAIRQALMS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.996 116.689 115.700 -0.011 0.000 2.673 2 S HA -0.084 4.380 4.470 -0.010 0.000 0.308 2 S C -0.003 174.590 174.600 -0.012 0.000 1.246 2 S CA 0.387 58.580 58.200 -0.011 0.000 1.077 2 S CB 0.643 63.836 63.200 -0.012 0.000 0.814 2 S HN -0.079 8.224 8.310 -0.011 0.000 0.503 3 S N 7.422 123.116 115.700 -0.011 0.000 2.475 3 S HA 0.229 4.691 4.470 -0.012 0.000 0.249 3 S C -1.026 173.567 174.600 -0.011 0.000 1.298 3 S CA -0.310 57.883 58.200 -0.011 0.000 1.125 3 S CB 0.118 63.312 63.200 -0.010 0.000 1.054 3 S HN 0.208 8.512 8.310 -0.010 0.000 0.484 4 G N 1.752 110.544 108.800 -0.013 0.000 2.753 4 G HA2 0.321 4.274 3.960 -0.012 0.000 0.295 4 G HA3 0.321 4.274 3.960 -0.012 0.000 0.295 4 G C -1.251 173.640 174.900 -0.015 0.000 1.437 4 G CA 0.249 45.342 45.100 -0.013 0.000 1.094 4 G HN -0.156 8.126 8.290 -0.014 0.000 0.540 5 S N 3.025 118.716 115.700 -0.014 0.000 2.505 5 S HA 0.194 4.654 4.470 -0.018 0.000 0.280 5 S C 0.497 175.088 174.600 -0.015 0.000 1.197 5 S CA -0.647 57.544 58.200 -0.016 0.000 1.138 5 S CB 0.239 63.431 63.200 -0.015 0.000 1.010 5 S HN 0.231 8.533 8.310 -0.013 0.000 0.480 6 S N 5.279 120.969 115.700 -0.017 0.000 2.365 6 S HA -0.227 4.235 4.470 -0.013 0.000 0.225 6 S C 0.308 174.899 174.600 -0.015 0.000 1.039 6 S CA 1.639 59.830 58.200 -0.016 0.000 1.033 6 S CB 0.452 63.641 63.200 -0.019 0.000 0.887 6 S HN 0.548 8.847 8.310 -0.019 0.000 0.447 7 G N -1.242 107.548 108.800 -0.017 0.000 2.350 7 G HA2 -0.098 3.855 3.960 -0.012 0.000 0.085 7 G HA3 -0.098 3.855 3.960 -0.011 0.000 0.085 7 G C -1.358 173.533 174.900 -0.015 0.000 1.159 7 G CA -0.681 44.411 45.100 -0.013 0.000 1.146 7 G HN -0.204 8.075 8.290 -0.020 0.000 0.449 8 T N 3.399 117.947 114.554 -0.009 0.000 2.800 8 T HA -0.239 4.459 4.350 0.006 -0.344 0.283 8 T C 0.691 175.373 174.700 -0.030 0.000 0.999 8 T CA 1.544 63.640 62.100 -0.006 0.000 1.176 8 T CB -0.453 68.417 68.868 0.004 0.000 0.973 8 T HN -0.015 8.220 8.240 -0.007 0.000 0.519 9 L N 6.992 128.191 121.223 -0.039 0.000 2.109 9 L HA -0.129 4.167 4.340 -0.073 0.000 0.207 9 L C 0.528 177.305 176.870 -0.155 0.000 1.086 9 L CA 1.826 56.618 54.840 -0.080 0.000 0.760 9 L CB 0.340 42.358 42.059 -0.070 0.000 0.910 9 L HN 0.597 8.722 8.230 -0.017 0.095 0.437 10 R N -2.901 117.488 120.500 -0.185 0.000 2.808 10 R HA 0.205 4.316 4.340 -0.382 0.000 0.272 10 R C -2.179 174.018 176.300 -0.172 0.000 0.995 10 R CA -0.988 54.870 56.100 -0.403 0.000 0.917 10 R CB 3.874 33.558 30.300 -1.028 0.000 1.217 10 R HN -0.776 7.442 8.270 -0.087 0.000 0.471 11 E N 0.216 120.314 120.200 -0.170 0.000 2.381 11 E HA 1.025 5.705 4.350 0.100 -0.270 0.286 11 E C -1.061 175.407 176.600 -0.221 0.000 0.960 11 E CA -1.522 54.848 56.400 -0.051 0.000 0.793 11 E CB 2.973 32.696 29.700 0.040 0.000 1.225 11 E HN 0.208 8.380 8.360 -0.315 0.000 0.420 12 G N 0.565 108.953 108.800 -0.687 0.000 2.347 12 G HA2 -0.032 3.328 3.960 -1.000 0.000 0.303 12 G HA3 -0.032 3.893 3.960 -0.059 0.000 0.303 12 G C -2.551 172.079 174.900 -0.449 0.000 1.481 12 G CA 0.289 45.007 45.100 -0.635 0.000 0.914 12 G HN -0.277 7.513 8.290 -0.833 0.000 0.638 13 W N 0.939 122.188 121.300 -0.085 0.000 2.397 13 W HA -0.192 4.686 4.660 0.129 -0.141 0.327 13 W C -0.161 176.335 176.519 -0.039 0.000 1.421 13 W CA 1.213 58.593 57.345 0.058 0.000 1.288 13 W CB 0.337 29.878 29.460 0.134 0.000 1.312 13 W HN 0.086 8.328 8.180 0.104 0.000 0.559 14 V N 4.068 124.017 119.914 0.058 0.000 2.841 14 V HA 0.240 4.219 4.120 -0.236 0.000 0.310 14 V C -2.133 173.748 176.094 -0.356 0.000 1.090 14 V CA -1.460 60.610 62.300 -0.383 0.000 0.930 14 V CB 4.231 35.373 31.823 -1.134 0.000 1.014 14 V HN 0.288 8.603 8.190 0.209 0.000 0.425 15 V N 4.466 124.187 119.914 -0.320 0.000 2.581 15 V HA 0.802 5.148 4.120 -0.066 -0.266 0.303 15 V C -2.100 173.896 176.094 -0.164 0.000 1.041 15 V CA -3.157 59.046 62.300 -0.162 0.000 0.907 15 V CB 2.469 34.237 31.823 -0.092 0.000 0.994 15 V HN 0.495 8.492 8.190 -0.321 0.000 0.442 16 H N 3.943 122.942 119.070 -0.117 0.000 3.008 16 H HA 0.764 5.504 4.556 -0.114 -0.252 0.354 16 H C -2.314 173.067 175.328 0.087 0.000 1.252 16 H CA -2.595 53.407 56.048 -0.076 0.000 1.117 16 H CB 3.353 33.068 29.762 -0.079 0.000 1.857 16 H HN -0.049 8.198 8.280 -0.054 0.000 0.547 17 Y N -5.579 114.622 120.300 -0.165 0.000 2.641 17 Y HA 0.175 4.493 4.550 -0.386 0.000 0.333 17 Y C -2.846 173.049 175.900 -0.008 0.000 1.174 17 Y CA -1.058 56.910 58.100 -0.220 0.000 1.057 17 Y CB 2.375 40.701 38.460 -0.225 0.000 1.322 17 Y HN -0.590 7.560 8.280 -0.216 0.000 0.457 18 S N -1.365 114.361 115.700 0.043 0.000 2.758 18 S HA 0.426 5.239 4.470 0.198 -0.224 0.292 18 S C 0.283 174.969 174.600 0.143 0.000 1.131 18 S CA -2.425 55.847 58.200 0.119 0.000 0.997 18 S CB 2.794 66.056 63.200 0.103 0.000 1.111 18 S HN -0.090 8.257 8.310 0.061 0.000 0.552 19 N N -2.664 116.145 118.700 0.181 0.000 2.451 19 N HA 0.087 4.830 4.740 0.005 0.000 0.264 19 N C -0.428 175.124 175.510 0.070 0.000 1.167 19 N CA 0.265 53.377 53.050 0.104 0.000 0.898 19 N CB -0.477 38.125 38.487 0.190 0.000 1.176 19 N HN 0.176 8.694 8.380 0.231 0.000 0.507 20 K N -0.737 119.698 120.400 0.059 0.000 2.585 20 K HA 0.160 4.502 4.320 0.035 0.000 0.198 20 K C -0.503 176.108 176.600 0.018 0.000 1.403 20 K CA 1.248 57.560 56.287 0.041 0.000 1.021 20 K CB 1.363 33.897 32.500 0.056 0.000 1.558 20 K HN -0.638 7.561 8.250 0.068 0.092 0.524 21 D N -3.303 117.107 120.400 0.016 0.000 2.473 21 D HA 0.279 4.911 4.640 -0.014 0.000 0.230 21 D C -1.099 175.180 176.300 -0.035 0.000 1.097 21 D CA 0.403 54.398 54.000 -0.009 0.000 0.861 21 D CB 1.767 42.565 40.800 -0.003 0.000 1.114 21 D HN -0.471 7.919 8.370 0.032 0.000 0.500 22 T N -2.799 111.748 114.554 -0.013 0.000 3.852 22 T HA -0.454 4.066 4.350 0.100 -0.111 0.361 22 T C -0.243 174.379 174.700 -0.130 0.000 0.759 22 T CA 0.932 62.997 62.100 -0.057 0.000 1.899 22 T CB -2.103 66.659 68.868 -0.177 0.000 1.822 22 T HN -0.168 8.088 8.240 0.028 0.000 0.778 23 L N -3.445 117.729 121.223 -0.083 0.000 2.598 23 L HA 0.226 4.488 4.340 -0.131 0.000 0.241 23 L C 0.096 176.872 176.870 -0.156 0.000 1.244 23 L CA -1.639 53.132 54.840 -0.116 0.000 1.198 23 L CB -2.190 39.820 42.059 -0.082 0.000 1.448 23 L HN -0.211 7.989 8.230 -0.044 0.004 0.406 24 R N 1.267 121.660 120.500 -0.178 0.000 2.560 24 R HA -0.337 4.177 4.340 -0.119 -0.245 0.296 24 R C 0.092 176.246 176.300 -0.243 0.000 0.873 24 R CA 1.361 57.352 56.100 -0.182 0.000 1.140 24 R CB -0.624 29.561 30.300 -0.192 0.000 0.875 24 R HN -0.526 7.561 8.270 -0.221 0.050 0.419 25 K N 5.853 126.036 120.400 -0.361 0.000 2.293 25 K HA 0.176 4.260 4.320 -0.393 0.000 0.267 25 K C -1.221 175.052 176.600 -0.544 0.000 1.010 25 K CA -1.162 54.840 56.287 -0.474 0.000 0.875 25 K CB 1.794 33.997 32.500 -0.495 0.000 1.106 25 K HN 0.578 8.453 8.250 -0.445 0.108 0.450 26 R N 7.924 128.142 120.500 -0.471 0.000 2.294 26 R HA 0.338 4.808 4.340 -0.057 -0.164 0.319 26 R C -1.214 175.060 176.300 -0.044 0.000 0.984 26 R CA -0.841 55.150 56.100 -0.183 0.000 0.861 26 R CB 1.264 31.532 30.300 -0.053 0.000 1.104 26 R HN 0.572 8.610 8.270 -0.387 0.000 0.451 27 H N 0.493 119.855 119.070 0.487 0.000 3.024 27 H HA 0.236 5.360 4.556 0.792 -0.093 0.324 27 H C -2.097 173.477 175.328 0.410 0.000 1.347 27 H CA -1.974 54.403 56.048 0.547 0.000 1.182 27 H CB 1.158 31.126 29.762 0.342 0.000 1.889 27 H HN -0.042 8.621 8.280 0.639 0.000 0.528 28 Y N 0.939 121.220 120.300 -0.032 0.000 2.730 28 Y HA -0.162 4.256 4.550 -0.423 -0.122 0.357 28 Y C -1.135 174.853 175.900 0.146 0.000 1.167 28 Y CA 0.500 58.427 58.100 -0.288 0.000 1.579 28 Y CB -0.454 37.638 38.460 -0.613 0.000 1.262 28 Y HN -0.084 8.278 8.280 0.136 0.000 0.510 29 W N 7.982 129.166 121.300 -0.193 0.000 2.253 29 W HA 0.047 4.664 4.660 -0.072 0.000 0.322 29 W C -0.735 175.833 176.519 0.082 0.000 1.342 29 W CA 0.443 57.707 57.345 -0.134 0.000 1.218 29 W CB 0.192 29.363 29.460 -0.482 0.000 1.205 29 W HN 0.374 8.654 8.180 0.166 0.000 0.551 30 R N 3.242 123.900 120.500 0.263 0.000 2.480 30 R HA 0.517 5.213 4.340 0.315 -0.167 0.306 30 R C -1.940 174.516 176.300 0.260 0.000 0.958 30 R CA -1.359 54.906 56.100 0.274 0.000 0.861 30 R CB 3.187 33.604 30.300 0.196 0.000 1.171 30 R HN 0.888 9.116 8.270 0.095 0.099 0.445 31 L N 3.519 124.920 121.223 0.298 0.000 2.325 31 L HA 0.351 4.808 4.340 0.194 0.000 0.278 31 L C -2.211 174.711 176.870 0.088 0.000 1.023 31 L CA -1.433 53.540 54.840 0.221 0.000 0.811 31 L CB 3.292 45.532 42.059 0.302 0.000 1.249 31 L HN 0.551 8.839 8.230 0.277 0.109 0.431 32 D N 4.095 124.528 120.400 0.056 0.000 2.781 32 D HA 0.364 5.010 4.640 0.011 0.000 0.295 32 D C -1.035 175.270 176.300 0.008 0.000 1.143 32 D CA -0.865 53.147 54.000 0.019 0.000 1.076 32 D CB 4.262 45.068 40.800 0.009 0.000 1.444 32 D HN -0.208 8.200 8.370 0.063 0.000 0.567 33 C N -4.176 115.122 119.300 -0.004 0.000 2.573 33 C HA 0.022 4.477 4.460 -0.007 0.000 0.273 33 C C 0.076 175.060 174.990 -0.010 0.000 1.346 33 C CA -0.382 58.631 59.018 -0.009 0.000 1.702 33 C CB 0.026 27.758 27.740 -0.013 0.000 1.751 33 C HN 0.143 8.369 8.230 -0.007 0.000 0.583 34 K N -2.166 118.227 120.400 -0.011 0.000 2.485 34 K HA 0.133 4.443 4.320 -0.016 0.000 0.200 34 K C -1.226 175.364 176.600 -0.018 0.000 1.344 34 K CA 0.990 57.267 56.287 -0.017 0.000 0.948 34 K CB 1.281 33.767 32.500 -0.024 0.000 1.454 34 K HN -0.293 7.854 8.250 -0.008 0.098 0.502 35 C N -4.804 114.485 119.300 -0.018 0.000 3.336 35 C HA 0.227 4.676 4.460 -0.018 0.000 0.339 35 C C -2.109 172.873 174.990 -0.014 0.000 1.468 35 C CA -1.915 57.089 59.018 -0.024 0.000 1.287 35 C CB 4.211 31.924 27.740 -0.045 0.000 1.682 35 C HN -0.517 7.703 8.230 -0.016 0.000 0.451 36 I N 1.553 122.098 120.570 -0.041 0.000 2.371 36 I HA 0.430 4.736 4.170 0.028 -0.118 0.282 36 I C -0.007 176.026 176.117 -0.139 0.000 1.031 36 I CA -0.868 60.399 61.300 -0.055 0.000 1.180 36 I CB 0.852 38.798 38.000 -0.090 0.000 1.336 36 I HN 0.675 8.734 8.210 -0.063 0.114 0.467 37 T N 5.985 120.516 114.554 -0.037 0.000 2.802 37 T HA 0.102 4.425 4.350 -0.045 0.000 0.305 37 T C -0.861 173.829 174.700 -0.016 0.000 1.053 37 T CA -0.155 61.952 62.100 0.012 0.000 1.058 37 T CB 0.956 69.934 68.868 0.182 0.000 0.988 37 T HN 0.535 8.790 8.240 0.026 0.000 0.539 38 L N 0.921 122.169 121.223 0.043 0.000 2.441 38 L HA 0.251 4.530 4.340 -0.102 0.000 0.270 38 L C -1.807 175.151 176.870 0.145 0.000 0.973 38 L CA -0.159 54.639 54.840 -0.071 0.000 0.842 38 L CB 3.683 45.487 42.059 -0.424 0.000 1.239 38 L HN 0.031 8.338 8.230 0.129 0.000 0.406 39 F N 3.378 123.376 119.950 0.079 0.000 2.308 39 F HA 0.423 5.072 4.527 0.203 0.000 0.370 39 F C 0.525 176.459 175.800 0.222 0.000 1.100 39 F CA -1.589 56.511 58.000 0.166 0.000 1.108 39 F CB 0.353 39.432 39.000 0.131 0.000 1.293 39 F HN 0.431 9.075 8.300 0.573 0.000 0.478 40 Q N 4.515 124.539 119.800 0.373 0.000 2.250 40 Q HA -0.452 4.135 4.340 0.412 0.000 0.215 40 Q C -1.078 175.188 176.000 0.442 0.000 1.002 40 Q CA 3.396 59.431 55.803 0.386 0.000 0.910 40 Q CB 0.442 29.381 28.738 0.336 0.000 0.939 40 Q HN 0.467 8.928 8.270 0.318 0.000 0.416 41 N N -7.906 111.033 118.700 0.399 0.000 3.204 41 N HA 0.070 5.238 4.740 0.713 0.000 0.285 41 N C -1.576 174.064 175.510 0.216 0.000 1.536 41 N CA -0.615 52.702 53.050 0.445 0.000 0.832 41 N CB 2.159 40.878 38.487 0.387 0.000 1.645 41 N HN -0.241 8.337 8.380 0.367 0.022 0.586 42 N N -2.150 116.666 118.700 0.193 0.000 2.305 42 N HA -0.097 4.396 4.740 -0.412 0.000 0.179 42 N C 0.540 176.048 175.510 -0.003 0.000 1.019 42 N CA 2.380 55.368 53.050 -0.104 0.000 0.869 42 N CB 0.141 38.617 38.487 -0.019 0.000 1.000 42 N HN 0.231 8.906 8.380 0.492 0.000 0.431 43 T N -4.181 110.437 114.554 0.107 0.000 2.857 43 T HA -0.153 4.229 4.350 0.054 0.000 0.266 43 T C 0.709 175.476 174.700 0.112 0.000 1.048 43 T CA 0.951 63.105 62.100 0.091 0.000 1.139 43 T CB -0.834 68.094 68.868 0.101 0.000 0.874 43 T HN -0.421 7.926 8.240 0.178 0.000 0.455 44 T N 0.252 114.899 114.554 0.156 0.000 2.870 44 T HA -0.226 4.202 4.350 0.131 0.000 0.311 44 T C 0.456 175.262 174.700 0.177 0.000 1.052 44 T CA 0.783 62.983 62.100 0.166 0.000 1.131 44 T CB 1.256 70.249 68.868 0.207 0.000 1.082 44 T HN -0.492 7.854 8.240 0.177 0.000 0.511 45 N N 5.042 123.821 118.700 0.133 0.000 2.368 45 N HA -0.066 4.762 4.740 0.146 0.000 0.178 45 N C 0.251 175.843 175.510 0.137 0.000 1.021 45 N CA 0.999 54.127 53.050 0.129 0.000 0.875 45 N CB 0.577 39.113 38.487 0.082 0.000 1.020 45 N HN 0.251 8.694 8.380 0.104 0.000 0.433 46 R N -0.909 119.631 120.500 0.067 0.000 2.603 46 R HA 0.115 4.486 4.340 0.050 0.000 0.231 46 R C -1.307 174.878 176.300 -0.191 0.000 1.263 46 R CA -0.794 55.307 56.100 0.001 0.000 1.102 46 R CB 0.860 31.146 30.300 -0.024 0.000 1.527 46 R HN -0.333 7.972 8.270 0.058 0.000 0.554 47 Y N -5.636 114.372 120.300 -0.488 0.000 2.409 47 Y HA 0.284 4.198 4.550 -1.060 0.000 0.339 47 Y C -1.905 173.819 175.900 -0.293 0.000 1.033 47 Y CA -2.509 55.148 58.100 -0.738 0.000 1.094 47 Y CB 1.112 39.038 38.460 -0.890 0.000 1.210 47 Y HN -0.164 8.158 8.280 0.070 0.000 0.456 48 Y N 6.726 126.788 120.300 -0.397 0.000 2.070 48 Y HA -0.296 4.085 4.550 -0.283 0.000 0.279 48 Y C -0.441 175.195 175.900 -0.441 0.000 1.134 48 Y CA 2.842 60.760 58.100 -0.304 0.000 1.113 48 Y CB 1.069 39.498 38.460 -0.051 0.000 0.981 48 Y HN 0.659 8.822 8.280 -0.053 0.085 0.487 49 K N -6.912 113.448 120.400 -0.068 0.000 2.522 49 K HA 0.278 4.415 4.320 -0.305 0.000 0.275 49 K C -2.644 174.089 176.600 0.222 0.000 1.006 49 K CA -1.165 55.090 56.287 -0.053 0.000 0.890 49 K CB 2.850 35.401 32.500 0.085 0.000 1.475 49 K HN -0.728 7.626 8.250 0.173 0.000 0.441 50 E N 0.843 121.171 120.200 0.213 0.000 2.224 50 E HA 0.182 4.552 4.350 0.032 0.000 0.265 50 E C -1.119 175.478 176.600 -0.005 0.000 0.878 50 E CA -1.421 55.039 56.400 0.099 0.000 0.759 50 E CB 2.700 32.456 29.700 0.092 0.000 1.164 50 E HN 0.107 8.558 8.360 0.153 0.000 0.414 51 I N 6.127 126.643 120.570 -0.089 0.000 2.310 51 I HA 0.341 4.489 4.170 -0.037 0.000 0.287 51 I C -2.003 174.076 176.117 -0.065 0.000 1.073 51 I CA -2.663 58.585 61.300 -0.086 0.000 1.216 51 I CB 0.271 38.170 38.000 -0.168 0.000 1.415 51 I HN 0.447 8.467 8.210 -0.139 0.107 0.480 52 P HA 0.205 4.619 4.420 -0.036 -0.016 0.271 52 P C 0.563 177.840 177.300 -0.038 0.000 1.233 52 P CA -0.516 62.563 63.100 -0.036 0.000 0.764 52 P CB 0.114 31.798 31.700 -0.027 0.000 0.825 53 L N 3.946 125.152 121.223 -0.029 0.000 2.197 53 L HA -0.423 3.903 4.340 -0.023 0.000 0.215 53 L C 1.835 178.686 176.870 -0.032 0.000 1.095 53 L CA 2.916 57.742 54.840 -0.024 0.000 0.764 53 L CB -0.694 41.357 42.059 -0.013 0.000 0.897 53 L HN -0.275 7.940 8.230 -0.025 0.000 0.436 54 S N -3.457 112.224 115.700 -0.031 0.000 2.368 54 S HA -0.297 4.157 4.470 -0.028 0.000 0.225 54 S C 1.195 175.771 174.600 -0.040 0.000 1.030 54 S CA 2.464 60.646 58.200 -0.030 0.000 0.999 54 S CB -0.155 63.030 63.200 -0.025 0.000 0.844 54 S HN -0.060 8.183 8.310 -0.029 0.050 0.459 55 E N -0.845 119.325 120.200 -0.049 0.000 2.085 55 E HA -0.254 4.064 4.350 -0.053 0.000 0.194 55 E C 0.948 177.489 176.600 -0.098 0.000 0.994 55 E CA 1.969 58.329 56.400 -0.068 0.000 0.801 55 E CB 0.412 30.069 29.700 -0.073 0.000 0.743 55 E HN -0.359 7.870 8.360 -0.045 0.104 0.453 56 I N -1.237 119.270 120.570 -0.104 0.000 2.752 56 I HA -0.522 3.543 4.170 -0.175 0.000 0.289 56 I C -0.049 176.021 176.117 -0.079 0.000 1.197 56 I CA 2.030 63.262 61.300 -0.113 0.000 1.432 56 I CB -0.203 37.753 38.000 -0.074 0.000 1.359 56 I HN -0.969 7.182 8.210 -0.086 0.007 0.571 57 L N 6.492 127.664 121.223 -0.084 0.000 2.362 57 L HA 0.187 4.499 4.340 -0.047 0.000 0.204 57 L C 0.475 177.319 176.870 -0.043 0.000 1.060 57 L CA 0.754 55.559 54.840 -0.057 0.000 0.827 57 L CB 0.888 42.913 42.059 -0.056 0.000 1.027 57 L HN 0.870 8.930 8.230 -0.112 0.103 0.474 58 T N -2.693 111.833 114.554 -0.047 0.000 2.886 58 T HA 0.120 4.457 4.350 -0.023 0.000 0.330 58 T C -2.580 172.108 174.700 -0.020 0.000 1.488 58 T CA -0.042 62.041 62.100 -0.030 0.000 1.054 58 T CB 3.619 72.471 68.868 -0.026 0.000 1.348 58 T HN -0.590 7.611 8.240 -0.065 0.000 0.489 59 V N 2.860 122.773 119.914 -0.001 0.000 2.444 59 V HA 0.570 4.908 4.120 0.050 -0.188 0.294 59 V C -0.855 175.258 176.094 0.031 0.000 1.022 59 V CA -1.301 61.017 62.300 0.031 0.000 0.850 59 V CB 1.367 33.208 31.823 0.029 0.000 0.992 59 V HN 0.277 8.464 8.190 -0.005 0.000 0.426 60 E N 7.059 127.289 120.200 0.049 0.000 2.378 60 E HA 0.431 4.802 4.350 0.034 0.000 0.265 60 E C -1.493 175.160 176.600 0.088 0.000 0.932 60 E CA -1.843 54.582 56.400 0.042 0.000 0.795 60 E CB 4.420 34.124 29.700 0.006 0.000 1.296 60 E HN 0.611 9.007 8.360 0.060 0.000 0.438 61 S N -0.133 115.608 115.700 0.068 0.000 2.616 61 S HA 0.151 4.708 4.470 0.145 0.000 0.277 61 S C 0.529 175.138 174.600 0.016 0.000 1.234 61 S CA -0.876 57.371 58.200 0.079 0.000 1.028 61 S CB 0.996 64.236 63.200 0.066 0.000 0.988 61 S HN 0.138 8.476 8.310 0.046 0.000 0.522 62 A N 3.308 126.074 122.820 -0.090 0.000 2.550 62 A HA -0.231 3.871 4.320 -0.364 0.000 0.263 62 A C -0.314 177.153 177.584 -0.194 0.000 1.065 62 A CA 1.466 53.251 52.037 -0.420 0.000 0.786 62 A CB -0.453 18.078 19.000 -0.780 0.000 0.985 62 A HN 0.248 8.281 8.150 -0.043 0.090 0.518 63 Q N 1.798 121.451 119.800 -0.246 0.000 2.360 63 Q HA 0.030 4.462 4.340 0.153 0.000 0.261 63 Q C 0.239 176.104 176.000 -0.225 0.000 0.802 63 Q CA 0.258 56.014 55.803 -0.078 0.000 0.983 63 Q CB 1.501 30.255 28.738 0.028 0.000 1.211 63 Q HN 0.022 8.184 8.270 -0.179 0.000 0.523 64 N N 1.318 119.836 118.700 -0.303 0.000 2.422 64 N HA -0.030 4.714 4.740 0.006 0.000 0.266 64 N C -1.380 173.924 175.510 -0.344 0.000 1.007 64 N CA 0.307 53.277 53.050 -0.134 0.000 0.941 64 N CB 0.449 38.987 38.487 0.084 0.000 1.115 64 N HN -0.826 7.597 8.380 -0.180 -0.151 0.492 65 F N 3.849 123.925 119.950 0.211 0.000 2.818 65 F HA 0.177 4.835 4.527 0.219 0.000 0.369 65 F C -0.850 175.000 175.800 0.083 0.000 1.327 65 F CA -1.033 57.066 58.000 0.165 0.000 1.211 65 F CB -0.178 38.897 39.000 0.126 0.000 1.036 65 F HN 0.289 8.752 8.300 0.271 0.000 0.510 66 S N -0.192 115.604 115.700 0.160 0.000 2.475 66 S HA -0.048 4.485 4.470 0.106 0.000 0.224 66 S C 1.013 175.630 174.600 0.028 0.000 1.042 66 S CA 1.524 59.779 58.200 0.093 0.000 0.935 66 S CB 0.863 64.108 63.200 0.075 0.000 0.801 66 S HN -0.192 8.409 8.310 0.125 -0.217 0.509 67 L N -0.536 120.671 121.223 -0.027 0.000 1.948 67 L HA -0.160 4.131 4.340 -0.082 0.000 0.212 67 L C 0.302 177.104 176.870 -0.113 0.000 1.074 67 L CA 1.301 56.076 54.840 -0.108 0.000 0.753 67 L CB 0.355 42.268 42.059 -0.243 0.000 0.888 67 L HN -0.400 7.815 8.230 -0.025 0.000 0.432 68 V N -6.908 112.932 119.914 -0.124 0.000 2.775 68 V HA 0.117 4.130 4.120 -0.177 0.000 0.299 68 V C -1.598 174.480 176.094 -0.026 0.000 1.062 68 V CA -2.645 59.582 62.300 -0.121 0.000 1.063 68 V CB 0.039 31.779 31.823 -0.139 0.000 0.994 68 V HN -0.522 7.600 8.190 -0.114 0.000 0.483 69 P HA 0.283 4.697 4.420 -0.009 0.000 0.274 69 P C -1.105 176.193 177.300 -0.003 0.000 1.260 69 P CA -1.623 61.465 63.100 -0.020 0.000 0.793 69 P CB -0.540 31.136 31.700 -0.039 0.000 1.048 70 P HA -0.040 4.372 4.420 -0.014 0.000 0.239 70 P C -0.831 176.453 177.300 -0.025 0.000 1.184 70 P CA 0.898 63.989 63.100 -0.015 0.000 0.760 70 P CB -0.031 31.658 31.700 -0.018 0.000 0.884 71 G N -1.633 107.152 108.800 -0.025 0.000 4.250 71 G HA2 0.110 4.052 3.960 -0.030 0.000 0.295 71 G HA3 0.110 4.051 3.960 -0.031 0.000 0.295 71 G C -1.425 173.454 174.900 -0.034 0.000 1.081 71 G CA -0.159 44.923 45.100 -0.030 0.000 0.854 71 G HN -0.265 7.897 8.290 -0.025 0.113 0.524 72 T N 2.412 116.948 114.554 -0.029 0.000 2.965 72 T HA 0.096 4.418 4.350 -0.047 0.000 0.306 72 T C -1.496 173.199 174.700 -0.008 0.000 0.991 72 T CA -0.535 61.541 62.100 -0.041 0.000 1.001 72 T CB 2.163 70.984 68.868 -0.079 0.000 0.984 72 T HN -0.761 7.468 8.240 -0.018 0.000 0.446 73 N N 8.645 127.341 118.700 -0.006 0.000 2.034 73 N HA -0.192 4.567 4.740 0.032 0.000 0.293 73 N C -1.247 174.318 175.510 0.091 0.000 1.336 73 N CA 0.485 53.553 53.050 0.030 0.000 0.819 73 N CB -0.220 38.276 38.487 0.016 0.000 1.071 73 N HN 0.226 8.593 8.380 -0.022 0.000 0.495 74 P HA -0.028 4.643 4.420 0.418 0.000 0.296 74 P C -1.032 176.485 177.300 0.362 0.000 1.295 74 P CA -0.061 63.256 63.100 0.362 0.000 0.754 74 P CB 1.189 33.184 31.700 0.492 0.000 1.311 75 H N -4.485 114.762 119.070 0.296 0.000 2.630 75 H HA 0.144 4.773 4.556 0.122 0.000 0.343 75 H C -1.695 173.706 175.328 0.121 0.000 1.232 75 H CA -1.417 54.735 56.048 0.172 0.000 1.294 75 H CB 1.213 31.079 29.762 0.175 0.000 1.746 75 H HN -0.082 8.557 8.280 0.598 0.000 0.593 76 C N -1.029 118.267 119.300 -0.007 0.000 2.543 76 C HA 0.016 4.504 4.460 0.046 0.000 0.289 76 C C -1.274 173.799 174.990 0.138 0.000 1.368 76 C CA -0.667 58.389 59.018 0.065 0.000 1.778 76 C CB 1.717 29.604 27.740 0.245 0.000 2.155 76 C HN 0.668 8.819 8.230 -0.023 0.066 0.529 77 F N -4.731 115.265 119.950 0.076 0.000 2.626 77 F HA 0.637 5.256 4.527 0.026 -0.076 0.311 77 F C -2.821 173.029 175.800 0.083 0.000 1.088 77 F CA -3.016 55.024 58.000 0.067 0.000 0.949 77 F CB 2.101 41.132 39.000 0.052 0.000 1.322 77 F HN 0.123 8.126 8.300 -0.494 0.000 0.461 78 E N -0.779 119.478 120.200 0.095 0.000 2.171 78 E HA 0.434 4.731 4.350 -0.351 -0.157 0.271 78 E C -1.093 175.498 176.600 -0.015 0.000 0.916 78 E CA -1.657 54.631 56.400 -0.186 0.000 0.774 78 E CB 3.746 33.181 29.700 -0.442 0.000 1.128 78 E HN 0.698 9.046 8.360 0.171 0.115 0.403 79 I N 4.219 124.780 120.570 -0.015 0.000 2.417 79 I HA 0.165 4.465 4.170 0.031 -0.111 0.283 79 I C 0.254 176.255 176.117 -0.194 0.000 1.121 79 I CA -0.861 60.427 61.300 -0.020 0.000 1.211 79 I CB -0.328 37.697 38.000 0.042 0.000 1.492 79 I HN -0.257 7.931 8.210 -0.035 0.000 0.522 80 V N 8.413 128.241 119.914 -0.143 0.000 2.479 80 V HA -0.257 3.781 4.120 -0.137 0.000 0.284 80 V C -0.381 175.605 176.094 -0.181 0.000 0.981 80 V CA 1.589 63.803 62.300 -0.142 0.000 1.139 80 V CB -1.521 30.249 31.823 -0.089 0.000 0.947 80 V HN -0.148 7.983 8.190 -0.098 0.000 0.468 81 T N 3.227 117.638 114.554 -0.239 0.000 2.889 81 T HA 0.440 4.790 4.350 -0.213 -0.128 0.278 81 T C -0.706 173.930 174.700 -0.106 0.000 0.995 81 T CA -2.754 59.202 62.100 -0.240 0.000 0.966 81 T CB 2.563 71.170 68.868 -0.435 0.000 1.237 81 T HN -0.189 7.920 8.240 -0.219 0.000 0.591 82 A N -0.734 122.041 122.820 -0.075 0.000 2.359 82 A HA 0.102 4.407 4.320 -0.025 0.000 0.240 82 A C -0.662 176.924 177.584 0.003 0.000 1.306 82 A CA 0.315 52.335 52.037 -0.029 0.000 0.898 82 A CB -0.307 18.679 19.000 -0.024 0.000 0.956 82 A HN 0.564 8.657 8.150 -0.095 0.000 0.497 83 N N -1.679 117.034 118.700 0.023 0.000 2.372 83 N HA 0.101 4.876 4.740 0.057 0.000 0.242 83 N C -1.140 174.433 175.510 0.105 0.000 1.124 83 N CA 0.333 53.427 53.050 0.073 0.000 0.824 83 N CB 2.356 40.911 38.487 0.114 0.000 1.468 83 N HN -0.513 7.747 8.380 -0.003 0.118 0.470 84 A N -1.714 121.184 122.820 0.131 0.000 2.490 84 A HA 0.250 4.640 4.320 0.116 0.000 0.292 84 A C -2.671 175.025 177.584 0.187 0.000 1.047 84 A CA -0.081 52.056 52.037 0.167 0.000 0.632 84 A CB 1.207 20.334 19.000 0.211 0.000 1.323 84 A HN -0.498 7.709 8.150 0.095 0.000 0.448 85 T N 2.689 117.351 114.554 0.180 0.000 2.729 85 T HA 0.100 4.439 4.350 -0.019 0.000 0.296 85 T C -0.871 173.917 174.700 0.147 0.000 0.928 85 T CA -0.080 62.062 62.100 0.070 0.000 1.045 85 T CB -0.389 68.470 68.868 -0.016 0.000 0.902 85 T HN 0.043 8.396 8.240 0.189 0.000 0.500 86 Y N 5.721 125.881 120.300 -0.234 0.000 2.326 86 Y HA -0.024 4.651 4.550 -0.006 -0.129 0.333 86 Y C -0.060 175.442 175.900 -0.663 0.000 1.240 86 Y CA -1.032 56.949 58.100 -0.200 0.000 1.365 86 Y CB 1.175 39.602 38.460 -0.055 0.000 1.289 86 Y HN 0.258 8.593 8.280 0.093 0.000 0.548 87 F N -0.487 119.130 119.950 -0.555 0.000 2.691 87 F HA 0.170 4.273 4.527 -0.705 0.000 0.371 87 F C -1.181 174.286 175.800 -0.556 0.000 1.159 87 F CA -0.819 56.632 58.000 -0.915 0.000 1.174 87 F CB 0.862 38.563 39.000 -2.165 0.000 1.419 87 F HN 0.201 8.367 8.300 -0.224 0.000 0.514 88 V N 3.387 123.035 119.914 -0.443 0.000 2.439 88 V HA 0.749 4.827 4.120 -0.413 -0.206 0.282 88 V C -0.629 175.131 176.094 -0.558 0.000 1.039 88 V CA -1.096 60.819 62.300 -0.642 0.000 0.913 88 V CB 0.749 31.880 31.823 -1.153 0.000 0.983 88 V HN 0.201 8.062 8.190 -0.548 0.000 0.460 89 G N 4.921 113.554 108.800 -0.278 0.000 2.512 89 G HA2 0.351 4.260 3.960 -0.084 0.000 0.186 89 G HA3 0.351 4.297 3.960 0.029 0.031 0.186 89 G C -2.369 172.513 174.900 -0.029 0.000 1.189 89 G CA 0.862 45.911 45.100 -0.084 0.000 0.994 89 G HN -0.141 7.987 8.290 -0.271 0.000 0.506 90 E N -1.081 119.143 120.200 0.041 0.000 2.342 90 E HA 0.096 4.459 4.350 0.023 0.000 0.257 90 E C -0.952 175.660 176.600 0.019 0.000 1.150 90 E CA -1.016 55.404 56.400 0.033 0.000 0.926 90 E CB 1.307 31.036 29.700 0.048 0.000 1.074 90 E HN -0.105 8.299 8.360 0.074 0.000 0.449 91 M N -3.920 115.679 119.600 -0.001 0.000 2.423 91 M HA 0.429 4.891 4.480 -0.031 0.000 0.335 91 M C -2.148 174.135 176.300 -0.028 0.000 1.177 91 M CA -3.533 51.751 55.300 -0.025 0.000 1.038 91 M CB 0.452 33.027 32.600 -0.040 0.000 1.641 91 M HN 0.086 8.379 8.290 0.005 0.000 0.455 92 P HA -0.049 4.543 4.420 -0.037 -0.194 0.268 92 P C -0.924 176.347 177.300 -0.049 0.000 1.282 92 P CA -0.089 62.980 63.100 -0.051 0.000 0.880 92 P CB -1.075 30.579 31.700 -0.077 0.000 0.971 93 G N 2.751 111.529 108.800 -0.036 0.000 4.220 93 G HA2 0.019 3.955 3.960 -0.040 0.000 0.256 93 G HA3 0.019 3.957 3.960 -0.038 0.000 0.256 93 G C -0.994 173.891 174.900 -0.026 0.000 1.520 93 G CA 0.668 45.746 45.100 -0.036 0.000 0.608 93 G HN -0.233 8.181 8.290 -0.028 -0.141 0.415 94 G N 1.623 110.408 108.800 -0.025 0.000 2.655 94 G HA2 0.394 4.344 3.960 -0.016 0.000 0.334 94 G HA3 0.394 4.343 3.960 -0.019 0.000 0.334 94 G C -0.906 173.981 174.900 -0.021 0.000 1.099 94 G CA -0.220 44.868 45.100 -0.020 0.000 1.075 94 G HN 0.027 8.299 8.290 -0.029 0.000 0.463 95 T N 1.769 116.312 114.554 -0.019 0.000 2.923 95 T HA 0.264 4.603 4.350 -0.018 0.000 0.311 95 T C -2.240 172.451 174.700 -0.015 0.000 1.183 95 T CA -2.765 59.324 62.100 -0.018 0.000 1.020 95 T CB 1.025 69.880 68.868 -0.022 0.000 1.165 95 T HN -0.227 8.003 8.240 -0.018 0.000 0.482 96 P HA 0.059 4.473 4.420 -0.010 0.000 0.272 96 P C -0.609 176.684 177.300 -0.011 0.000 1.230 96 P CA -0.180 62.913 63.100 -0.011 0.000 0.788 96 P CB 0.503 32.196 31.700 -0.011 0.000 0.949 97 G N -1.344 107.451 108.800 -0.009 0.000 3.448 97 G HA2 -0.219 3.736 3.960 -0.007 0.000 0.685 97 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.685 97 G C -0.371 174.525 174.900 -0.008 0.000 1.151 97 G CA -1.004 44.091 45.100 -0.009 0.000 1.023 97 G HN 0.139 8.424 8.290 -0.008 0.000 0.499 98 G N 1.916 110.713 108.800 -0.006 0.000 2.290 98 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.270 98 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.270 98 G C -1.633 173.265 174.900 -0.004 0.000 0.891 98 G CA -0.498 44.599 45.100 -0.004 0.000 1.321 98 G HN -0.039 8.248 8.290 -0.005 0.000 0.425 99 P HA 0.164 4.582 4.420 -0.003 0.000 0.271 99 P C 0.247 177.549 177.300 0.003 0.000 1.216 99 P CA -0.624 62.476 63.100 -0.001 0.000 0.776 99 P CB 0.947 32.647 31.700 0.000 0.000 0.881 100 S N 2.704 118.407 115.700 0.005 0.000 2.377 100 S HA -0.124 4.352 4.470 0.011 0.000 0.223 100 S C 0.662 175.271 174.600 0.016 0.000 1.030 100 S CA 0.760 58.966 58.200 0.011 0.000 0.970 100 S CB 0.141 63.348 63.200 0.012 0.000 0.830 100 S HN 0.136 8.447 8.310 0.002 0.000 0.473 101 G N 2.942 111.750 108.800 0.015 0.000 2.256 101 G HA2 -0.255 3.714 3.960 0.015 0.000 0.272 101 G HA3 -0.255 3.715 3.960 0.015 0.000 0.272 101 G C -1.684 173.231 174.900 0.024 0.000 1.076 101 G CA -0.132 44.978 45.100 0.017 0.000 0.882 101 G HN 0.169 8.466 8.290 0.012 0.000 0.497 102 Q N -1.561 118.256 119.800 0.029 0.000 2.327 102 Q HA 0.181 4.543 4.340 0.038 0.000 0.265 102 Q C -1.094 174.933 176.000 0.045 0.000 0.993 102 Q CA -0.357 55.470 55.803 0.039 0.000 0.885 102 Q CB 1.649 30.415 28.738 0.047 0.000 1.379 102 Q HN -0.254 8.031 8.270 0.025 0.000 0.408 103 G N 3.731 112.563 108.800 0.052 0.000 3.643 103 G HA2 -0.080 3.925 3.960 0.075 0.000 0.232 103 G HA3 -0.080 3.910 3.960 0.050 0.000 0.232 103 G C -2.009 172.929 174.900 0.063 0.000 3.381 103 G CA 0.434 45.571 45.100 0.060 0.000 0.783 103 G HN 0.324 8.645 8.290 0.051 0.000 0.357 104 A N 0.344 123.205 122.820 0.068 0.000 1.803 104 A HA 0.158 4.520 4.320 0.069 0.000 0.202 104 A C 0.887 178.519 177.584 0.080 0.000 1.802 104 A CA 0.716 52.792 52.037 0.066 0.000 1.096 104 A CB 0.838 19.867 19.000 0.048 0.000 1.046 104 A HN -0.158 8.034 8.150 0.069 0.000 0.568 105 E N 0.712 120.953 120.200 0.068 0.000 2.072 105 E HA -0.318 4.069 4.350 0.062 0.000 0.190 105 E C 1.445 178.100 176.600 0.092 0.000 0.982 105 E CA 2.380 58.819 56.400 0.064 0.000 0.803 105 E CB -0.162 29.561 29.700 0.038 0.000 0.755 105 E HN 0.409 8.804 8.360 0.058 0.000 0.453 106 A N 0.323 123.207 122.820 0.107 0.000 1.909 106 A HA -0.273 4.115 4.320 0.113 0.000 0.221 106 A C 2.139 179.894 177.584 0.286 0.000 1.223 106 A CA 2.966 55.098 52.037 0.159 0.000 0.658 106 A CB -0.939 18.162 19.000 0.169 0.000 0.831 106 A HN 0.197 8.402 8.150 0.091 0.000 0.462 107 A N -2.414 120.577 122.820 0.285 0.000 1.873 107 A HA -0.336 4.327 4.320 0.572 0.000 0.215 107 A C 2.139 179.959 177.584 0.392 0.000 1.186 107 A CA 2.523 54.801 52.037 0.402 0.000 0.616 107 A CB -0.782 18.380 19.000 0.270 0.000 0.823 107 A HN 0.033 8.309 8.150 0.204 -0.004 0.442 108 R N -0.693 119.940 120.500 0.221 0.000 2.112 108 R HA -0.424 3.998 4.340 0.136 0.000 0.242 108 R C 2.768 179.103 176.300 0.058 0.000 1.137 108 R CA 3.483 59.659 56.100 0.126 0.000 0.944 108 R CB -0.192 30.152 30.300 0.073 0.000 0.857 108 R HN -0.757 7.569 8.270 0.184 0.055 0.435 109 G N -3.351 105.465 108.800 0.027 0.000 2.547 109 G HA2 -0.320 3.582 3.960 -0.097 0.000 0.221 109 G HA3 -0.320 3.544 3.960 -0.160 0.000 0.221 109 G C 0.809 175.624 174.900 -0.141 0.000 1.140 109 G CA 2.107 47.149 45.100 -0.097 0.000 0.760 109 G HN 0.414 8.736 8.290 0.055 0.000 0.583 110 W N 0.703 121.979 121.300 -0.040 0.000 2.353 110 W HA -0.388 4.254 4.660 -0.030 0.000 0.319 110 W C 1.979 178.224 176.519 -0.457 0.000 1.207 110 W CA 3.432 60.724 57.345 -0.089 0.000 1.291 110 W CB -0.086 29.479 29.460 0.175 0.000 1.159 110 W HN -0.529 7.694 8.180 0.236 0.099 0.478 111 E N -0.944 118.913 120.200 -0.572 0.000 2.113 111 E HA -0.568 2.667 4.350 -1.858 0.000 0.210 111 E C 2.467 178.831 176.600 -0.394 0.000 1.040 111 E CA 3.620 59.470 56.400 -0.917 0.000 0.847 111 E CB -0.299 29.135 29.700 -0.443 0.000 0.755 111 E HN -0.450 7.768 8.360 -0.236 0.000 0.459 112 T N 1.102 115.530 114.554 -0.211 0.000 2.732 112 T HA -0.336 3.942 4.350 -0.120 0.000 0.261 112 T C 1.640 176.272 174.700 -0.113 0.000 1.040 112 T CA 3.884 65.905 62.100 -0.132 0.000 1.145 112 T CB 0.036 68.847 68.868 -0.095 0.000 0.866 112 T HN -0.663 7.472 8.240 -0.177 -0.002 0.427 113 A N 2.263 125.011 122.820 -0.121 0.000 1.859 113 A HA -0.369 3.889 4.320 -0.103 0.000 0.218 113 A C 1.823 179.386 177.584 -0.035 0.000 1.209 113 A CA 3.259 55.233 52.037 -0.105 0.000 0.639 113 A CB -1.045 17.836 19.000 -0.199 0.000 0.835 113 A HN 0.254 8.216 8.150 -0.142 0.103 0.450 114 I N -2.034 118.554 120.570 0.030 0.000 2.145 114 I HA -0.684 3.573 4.170 0.146 0.000 0.244 114 I C 2.193 178.319 176.117 0.016 0.000 1.075 114 I CA 4.329 65.683 61.300 0.091 0.000 1.332 114 I CB -0.454 37.639 38.000 0.155 0.000 1.033 114 I HN 0.205 8.334 8.210 0.042 0.106 0.410 115 R N -1.750 118.725 120.500 -0.042 0.000 2.091 115 R HA -0.400 3.925 4.340 -0.024 0.000 0.238 115 R C 2.436 178.719 176.300 -0.028 0.000 1.136 115 R CA 3.343 59.419 56.100 -0.040 0.000 0.959 115 R CB -0.425 29.837 30.300 -0.063 0.000 0.856 115 R HN -0.721 7.494 8.270 -0.091 0.000 0.437 116 Q N -2.608 117.171 119.800 -0.035 0.000 2.020 116 Q HA -0.204 4.118 4.340 -0.030 0.000 0.202 116 Q C 2.651 178.639 176.000 -0.020 0.000 0.982 116 Q CA 2.618 58.403 55.803 -0.031 0.000 0.838 116 Q CB 0.004 28.717 28.738 -0.042 0.000 0.899 116 Q HN -0.122 8.019 8.270 -0.046 0.101 0.423 117 A N 0.085 122.898 122.820 -0.012 0.000 1.933 117 A HA -0.193 4.121 4.320 -0.010 0.000 0.218 117 A C 2.213 179.797 177.584 -0.001 0.000 1.175 117 A CA 2.772 54.807 52.037 -0.002 0.000 0.628 117 A CB -0.582 18.427 19.000 0.016 0.000 0.814 117 A HN 0.263 8.406 8.150 -0.011 0.000 0.444 118 L N -2.740 118.484 121.223 0.003 0.000 2.549 118 L HA -0.160 4.179 4.340 -0.001 0.000 0.229 118 L C 1.171 178.035 176.870 -0.010 0.000 1.158 118 L CA 1.561 56.400 54.840 -0.002 0.000 0.842 118 L CB -0.248 41.812 42.059 0.001 0.000 0.952 118 L HN 0.200 8.420 8.230 0.006 0.014 0.452 119 M N -1.940 117.653 119.600 -0.012 0.000 2.260 119 M HA -0.368 4.103 4.480 -0.015 0.000 0.261 119 M C 1.545 177.837 176.300 -0.013 0.000 1.066 119 M CA 2.536 57.828 55.300 -0.014 0.000 1.082 119 M CB -1.487 31.103 32.600 -0.016 0.000 1.388 119 M HN -0.301 7.770 8.290 -0.012 0.212 0.419 120 S N -2.217 113.475 115.700 -0.013 0.000 2.387 120 S HA -0.070 4.393 4.470 -0.013 0.000 0.226 120 S C 0.925 175.517 174.600 -0.013 0.000 1.026 120 S CA 1.712 59.904 58.200 -0.013 0.000 0.972 120 S CB 0.804 63.996 63.200 -0.013 0.000 0.814 120 S HN -0.652 7.614 8.310 -0.012 0.037 0.477 121 G N 1.001 109.792 108.800 -0.014 0.000 2.818 121 G HA2 -0.130 3.820 3.960 -0.017 0.000 0.235 121 G HA3 -0.130 3.820 3.960 -0.017 0.000 0.235 121 G C -1.327 173.564 174.900 -0.015 0.000 1.244 121 G CA -0.658 44.433 45.100 -0.016 0.000 0.853 121 G HN -0.529 7.644 8.290 -0.013 0.109 0.596 122 P HA -0.083 4.329 4.420 -0.013 0.000 0.244 122 P C -0.595 176.696 177.300 -0.014 0.000 1.211 122 P CA 0.183 63.274 63.100 -0.014 0.000 0.760 122 P CB -0.229 31.462 31.700 -0.014 0.000 0.961 123 S N 1.552 117.243 115.700 -0.015 0.000 3.517 123 S HA -0.003 4.458 4.470 -0.014 0.000 0.284 123 S C -0.520 174.073 174.600 -0.013 0.000 1.260 123 S CA -0.028 58.164 58.200 -0.015 0.000 0.975 123 S CB -1.191 61.999 63.200 -0.016 0.000 1.540 123 S HN 0.017 8.197 8.310 -0.016 0.121 0.506 124 S N 4.674 120.367 115.700 -0.011 0.000 2.473 124 S HA 0.191 4.655 4.470 -0.010 0.000 0.307 124 S C -0.002 174.593 174.600 -0.009 0.000 1.094 124 S CA -0.382 57.812 58.200 -0.010 0.000 1.070 124 S CB 1.999 65.193 63.200 -0.010 0.000 1.019 124 S HN -0.358 7.922 8.310 -0.011 0.023 0.480 125 G N 0.000 108.795 108.800 -0.008 0.000 5.446 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 125 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 125 G HN 0.000 8.285 8.290 -0.009 0.000 0.925