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 1v5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPY VDRQNRICGF LDIEDNENSG KFLRRYFILD TQANCLLWYM DATA SEQUENCE DNPQNLAVGA GAVGSLQLTY ISKVSIATPK QKPKTPFCFV INALSQRYFL DATA SEQUENCE QANDQKDLKD WVEALNQASK 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.393 117.094 115.700 0.001 0.000 3.209 2 S HA -0.160 4.310 4.470 0.001 0.000 0.787 2 S C -1.377 173.224 174.600 0.002 0.000 0.904 2 S CA 0.326 58.527 58.200 0.002 0.000 1.341 2 S CB 0.480 63.682 63.200 0.003 0.000 1.100 2 S HN -0.088 8.222 8.310 0.000 0.000 0.534 3 S N 3.483 119.184 115.700 0.001 0.000 2.422 3 S HA 0.098 4.569 4.470 0.002 0.000 0.298 3 S C 0.184 174.785 174.600 0.002 0.000 1.118 3 S CA -0.136 58.064 58.200 0.001 0.000 1.083 3 S CB 0.548 63.748 63.200 -0.001 0.000 0.971 3 S HN 0.084 8.394 8.310 -0.000 0.000 0.478 4 G N 2.454 111.256 108.800 0.004 0.000 2.377 4 G HA2 0.192 4.155 3.960 0.004 0.000 0.299 4 G HA3 0.192 4.156 3.960 0.007 0.000 0.299 4 G C -0.857 174.046 174.900 0.005 0.000 1.150 4 G CA -0.451 44.652 45.100 0.005 0.000 0.847 4 G HN 0.131 8.424 8.290 0.005 0.000 0.501 5 S N 1.086 116.789 115.700 0.005 0.000 2.669 5 S HA 0.216 4.688 4.470 0.004 0.000 0.270 5 S C -0.542 174.063 174.600 0.009 0.000 1.225 5 S CA -0.243 57.960 58.200 0.005 0.000 0.991 5 S CB 0.995 64.197 63.200 0.002 0.000 0.987 5 S HN 0.106 8.419 8.310 0.005 0.000 0.552 6 S N 1.974 117.680 115.700 0.010 0.000 2.542 6 S HA 0.269 4.750 4.470 0.018 0.000 0.293 6 S C 1.042 175.653 174.600 0.018 0.000 1.089 6 S CA -0.398 57.813 58.200 0.018 0.000 0.961 6 S CB 1.199 64.413 63.200 0.025 0.000 1.062 6 S HN 0.078 8.392 8.310 0.007 0.000 0.483 7 G N 3.077 111.892 108.800 0.025 0.000 2.679 7 G HA2 -0.146 3.825 3.960 0.018 0.000 0.217 7 G HA3 -0.146 3.834 3.960 0.033 0.000 0.217 7 G C -0.366 174.549 174.900 0.025 0.000 1.267 7 G CA 1.296 46.412 45.100 0.026 0.000 0.799 7 G HN 0.218 8.525 8.290 0.027 0.000 0.606 8 M N 0.799 120.428 119.600 0.048 0.000 2.299 8 M HA 0.194 4.668 4.480 -0.010 0.000 0.210 8 M C -2.517 173.846 176.300 0.105 0.000 0.981 8 M CA -1.454 53.867 55.300 0.035 0.000 1.014 8 M CB 1.720 34.343 32.600 0.037 0.000 2.651 8 M HN -0.279 8.053 8.290 0.070 0.000 0.426 9 P HA 0.422 4.990 4.420 0.248 0.000 0.286 9 P C -2.152 175.226 177.300 0.130 0.000 1.293 9 P CA -0.056 63.135 63.100 0.151 0.000 0.770 9 P CB 0.960 32.703 31.700 0.071 0.000 1.206 10 Y N -3.469 116.831 120.300 -0.001 0.000 2.677 10 Y HA 0.011 4.559 4.550 -0.003 0.000 0.334 10 Y C -1.388 174.509 175.900 -0.004 0.000 1.154 10 Y CA -0.562 57.537 58.100 -0.002 0.000 1.070 10 Y CB 2.094 40.553 38.460 -0.001 0.000 1.294 10 Y HN -0.302 8.134 8.280 0.261 0.000 0.475 11 V N 0.141 120.145 119.914 0.151 0.000 3.620 11 V HA -0.308 3.853 4.120 0.069 0.000 0.517 11 V C -1.816 174.295 176.094 0.030 0.000 0.682 11 V CA 0.790 63.138 62.300 0.079 0.000 2.072 11 V CB 0.266 32.137 31.823 0.079 0.000 2.489 11 V HN 0.070 8.361 8.190 0.169 0.000 0.513 12 D N 0.510 120.917 120.400 0.012 0.000 2.808 12 D HA 0.033 4.673 4.640 -0.000 0.000 0.294 12 D C -0.516 175.779 176.300 -0.009 0.000 1.278 12 D CA -0.626 53.372 54.000 -0.003 0.000 0.756 12 D CB 1.120 41.911 40.800 -0.016 0.000 1.271 12 D HN -0.022 8.356 8.370 0.014 0.000 0.425 13 R N 0.248 120.740 120.500 -0.014 0.000 3.201 13 R HA -0.210 4.119 4.340 -0.020 0.000 0.254 13 R C 0.623 176.909 176.300 -0.024 0.000 0.978 13 R CA 0.885 56.973 56.100 -0.019 0.000 0.661 13 R CB -1.826 28.462 30.300 -0.020 0.000 1.170 13 R HN 0.440 8.702 8.270 -0.014 0.000 0.430 14 Q N -2.258 117.528 119.800 -0.022 0.000 2.242 14 Q HA -0.450 4.032 4.340 -0.026 -0.158 0.211 14 Q C -0.172 175.799 176.000 -0.047 0.000 0.992 14 Q CA 1.101 56.886 55.803 -0.029 0.000 0.889 14 Q CB 0.137 28.862 28.738 -0.023 0.000 0.913 14 Q HN 0.200 8.460 8.270 -0.017 0.000 0.422 15 N N -1.358 117.314 118.700 -0.045 0.000 4.066 15 N HA -0.348 4.363 4.740 -0.047 0.000 0.315 15 N C -0.894 174.567 175.510 -0.081 0.000 2.196 15 N CA 0.546 53.562 53.050 -0.058 0.000 2.981 15 N CB 0.123 38.572 38.487 -0.064 0.000 0.306 15 N HN 0.035 8.378 8.380 -0.035 0.016 0.757 16 R N 1.532 121.987 120.500 -0.075 0.000 2.643 16 R HA -0.037 4.361 4.340 -0.081 -0.106 0.270 16 R C -0.865 175.334 176.300 -0.168 0.000 1.061 16 R CA 0.777 56.822 56.100 -0.092 0.000 1.107 16 R CB 0.967 31.234 30.300 -0.055 0.000 0.999 16 R HN 0.086 8.321 8.270 -0.058 0.000 0.460 17 I N 3.688 124.097 120.570 -0.267 0.000 2.785 17 I HA 0.286 4.229 4.170 -0.379 0.000 0.302 17 I C -2.287 173.501 176.117 -0.548 0.000 1.069 17 I CA -2.271 58.728 61.300 -0.500 0.000 1.045 17 I CB 3.460 40.988 38.000 -0.788 0.000 1.236 17 I HN 0.045 8.122 8.210 -0.222 0.000 0.429 18 C N 3.977 122.963 119.300 -0.523 0.000 3.080 18 C HA 1.218 5.709 4.460 -0.275 -0.196 0.307 18 C C -1.511 173.323 174.990 -0.260 0.000 1.311 18 C CA -3.361 55.432 59.018 -0.374 0.000 1.533 18 C CB 4.179 31.779 27.740 -0.233 0.000 1.970 18 C HN 0.284 8.226 8.230 -0.481 0.000 0.467 19 G N -1.222 107.398 108.800 -0.300 0.000 2.333 19 G HA2 0.139 4.270 3.960 0.285 0.000 0.288 19 G HA3 0.139 4.390 3.960 0.485 0.000 0.288 19 G C -3.065 171.813 174.900 -0.036 0.000 1.286 19 G CA 0.458 45.640 45.100 0.136 0.000 0.865 19 G HN -0.324 7.338 8.290 -1.046 0.000 0.506 20 F N -0.197 119.989 119.950 0.393 0.000 2.496 20 F HA 0.527 5.455 4.527 0.392 -0.166 0.341 20 F C -0.798 175.030 175.800 0.047 0.000 1.134 20 F CA -0.357 57.825 58.000 0.304 0.000 0.968 20 F CB 2.415 41.601 39.000 0.310 0.000 1.205 20 F HN -0.475 8.190 8.300 0.607 0.000 0.436 21 L N 1.352 122.527 121.223 -0.080 0.000 2.298 21 L HA 0.798 5.129 4.340 -0.280 -0.159 0.268 21 L C -1.108 175.580 176.870 -0.304 0.000 1.010 21 L CA -2.016 52.543 54.840 -0.469 0.000 0.812 21 L CB 3.007 44.302 42.059 -1.273 0.000 1.331 21 L HN 0.134 8.347 8.230 -0.027 0.000 0.450 22 D N -1.289 118.897 120.400 -0.357 0.000 2.408 22 D HA 0.346 5.134 4.640 -0.052 -0.179 0.261 22 D C -0.874 175.349 176.300 -0.127 0.000 1.190 22 D CA -0.680 53.219 54.000 -0.168 0.000 0.910 22 D CB 0.388 41.073 40.800 -0.191 0.000 1.097 22 D HN -0.131 8.049 8.370 -0.460 -0.086 0.522 23 I N 3.955 124.463 120.570 -0.102 0.000 2.395 23 I HA 0.153 4.473 4.170 -0.051 -0.182 0.289 23 I C -1.410 174.777 176.117 0.117 0.000 1.023 23 I CA -1.285 59.986 61.300 -0.049 0.000 1.350 23 I CB 2.293 40.175 38.000 -0.196 0.000 1.409 23 I HN -0.140 8.008 8.210 -0.104 0.000 0.507 24 E N 10.253 130.567 120.200 0.191 0.000 2.238 24 E HA -0.290 4.049 4.350 -0.229 -0.126 0.264 24 E C -0.967 175.597 176.600 -0.060 0.000 1.136 24 E CA 0.357 56.736 56.400 -0.036 0.000 0.929 24 E CB 0.086 29.749 29.700 -0.061 0.000 1.010 24 E HN -0.226 8.272 8.360 0.231 0.000 0.440 25 D N 6.821 127.166 120.400 -0.090 0.000 2.586 25 D HA -0.222 4.416 4.640 -0.002 0.000 0.234 25 D C 0.723 176.998 176.300 -0.041 0.000 1.132 25 D CA 0.448 54.423 54.000 -0.040 0.000 0.860 25 D CB 1.129 41.905 40.800 -0.040 0.000 1.159 25 D HN -0.343 7.951 8.370 -0.127 0.000 0.490 26 N N 4.778 123.479 118.700 0.003 0.000 2.443 26 N HA -0.250 4.478 4.740 -0.021 0.000 0.184 26 N C 0.097 175.597 175.510 -0.017 0.000 1.037 26 N CA 1.673 54.721 53.050 -0.004 0.000 0.896 26 N CB 0.223 38.725 38.487 0.026 0.000 0.959 26 N HN 0.265 8.666 8.380 0.036 0.000 0.442 27 E N -1.768 118.423 120.200 -0.015 0.000 2.598 27 E HA 0.127 4.465 4.350 -0.019 0.000 0.233 27 E C -1.738 174.839 176.600 -0.039 0.000 1.173 27 E CA -0.287 56.102 56.400 -0.019 0.000 1.473 27 E CB -0.248 29.451 29.700 -0.002 0.000 1.398 27 E HN -0.109 8.695 8.360 -0.008 -0.450 0.431 28 N N -1.274 117.388 118.700 -0.064 0.000 5.647 28 N HA -0.031 4.665 4.740 -0.073 0.000 0.142 28 N C -1.791 173.635 175.510 -0.140 0.000 0.992 28 N CA 0.588 53.582 53.050 -0.093 0.000 1.197 28 N CB 2.313 40.739 38.487 -0.102 0.000 1.481 28 N HN -0.599 7.677 8.380 -0.064 0.066 1.014 29 S N 3.154 118.777 115.700 -0.128 0.000 3.158 29 S HA 0.150 4.619 4.470 -0.162 -0.096 0.215 29 S C -0.555 173.929 174.600 -0.193 0.000 1.359 29 S CA -0.061 58.052 58.200 -0.144 0.000 0.974 29 S CB -0.228 62.922 63.200 -0.084 0.000 1.336 29 S HN 0.476 8.727 8.310 -0.099 0.000 0.488 30 G N 1.331 109.918 108.800 -0.355 0.000 3.611 30 G HA2 -0.207 3.535 3.960 -0.363 0.000 0.217 30 G HA3 -0.207 3.630 3.960 -0.205 0.000 0.217 30 G C -1.811 172.710 174.900 -0.632 0.000 1.023 30 G CA 0.335 45.201 45.100 -0.389 0.000 0.887 30 G HN -0.540 7.493 8.290 -0.474 -0.027 0.420 31 K N 2.113 122.239 120.400 -0.456 0.000 2.276 31 K HA 0.090 4.318 4.320 -0.154 0.000 0.283 31 K C -1.221 175.094 176.600 -0.475 0.000 1.044 31 K CA -0.199 55.902 56.287 -0.311 0.000 0.944 31 K CB 0.761 33.187 32.500 -0.123 0.000 1.012 31 K HN -0.227 7.827 8.250 -0.326 0.000 0.472 32 F N 1.362 121.300 119.950 -0.020 0.000 2.492 32 F HA 0.208 4.829 4.527 -0.034 -0.115 0.327 32 F C 0.164 175.955 175.800 -0.015 0.000 1.079 32 F CA -1.441 56.540 58.000 -0.032 0.000 0.967 32 F CB 2.507 41.475 39.000 -0.053 0.000 1.169 32 F HN 0.119 8.571 8.300 0.253 0.000 0.472 33 L N 2.959 124.266 121.223 0.140 0.000 2.259 33 L HA 0.190 4.598 4.340 0.113 0.000 0.288 33 L C -0.879 176.064 176.870 0.121 0.000 1.051 33 L CA -0.951 53.951 54.840 0.103 0.000 0.824 33 L CB 0.264 42.359 42.059 0.060 0.000 1.206 33 L HN 1.115 9.294 8.230 0.113 0.119 0.429 34 R N 5.889 126.481 120.500 0.154 0.000 2.272 34 R HA 0.225 4.869 4.340 0.159 -0.208 0.334 34 R C -0.703 175.782 176.300 0.309 0.000 1.117 34 R CA 0.126 56.343 56.100 0.195 0.000 0.966 34 R CB -0.342 30.056 30.300 0.163 0.000 1.049 34 R HN 0.329 8.686 8.270 0.146 0.000 0.477 35 R N 4.373 125.113 120.500 0.400 0.000 2.837 35 R HA 0.289 4.932 4.340 0.505 0.000 0.271 35 R C -2.187 174.502 176.300 0.647 0.000 0.993 35 R CA -3.119 53.291 56.100 0.518 0.000 0.931 35 R CB 3.960 34.534 30.300 0.457 0.000 1.206 35 R HN -0.088 8.403 8.270 0.367 0.000 0.474 36 Y N 3.027 123.538 120.300 0.352 0.000 2.600 36 Y HA 0.159 4.734 4.550 -0.268 -0.186 0.351 36 Y C -1.263 174.845 175.900 0.347 0.000 1.042 36 Y CA -1.369 56.737 58.100 0.010 0.000 1.333 36 Y CB -0.088 38.223 38.460 -0.248 0.000 1.172 36 Y HN 0.959 9.476 8.280 0.607 0.127 0.517 37 F N 7.177 127.079 119.950 -0.080 0.000 2.429 37 F HA 0.045 4.837 4.527 0.210 -0.139 0.348 37 F C -0.393 175.536 175.800 0.216 0.000 1.109 37 F CA -0.081 57.962 58.000 0.073 0.000 1.232 37 F CB 0.980 39.783 39.000 -0.328 0.000 1.157 37 F HN -0.229 8.380 8.300 0.515 0.000 0.564 38 I N 2.339 123.157 120.570 0.413 0.000 2.503 38 I HA 0.274 4.760 4.170 0.206 -0.193 0.282 38 I C -1.542 174.750 176.117 0.292 0.000 1.059 38 I CA -1.056 60.416 61.300 0.286 0.000 1.081 38 I CB 3.587 41.707 38.000 0.200 0.000 1.210 38 I HN 0.567 8.951 8.210 0.290 0.000 0.450 39 L N 9.926 131.303 121.223 0.257 0.000 2.536 39 L HA 0.042 4.533 4.340 0.252 0.000 0.282 39 L C -2.270 174.639 176.870 0.065 0.000 1.147 39 L CA -0.159 54.791 54.840 0.184 0.000 0.936 39 L CB 0.145 42.281 42.059 0.128 0.000 1.279 39 L HN 0.959 9.144 8.230 0.106 0.108 0.461 40 D N 3.782 124.224 120.400 0.070 0.000 2.359 40 D HA 0.211 4.865 4.640 0.023 0.000 0.230 40 D C -0.017 176.293 176.300 0.016 0.000 1.118 40 D CA -0.592 53.428 54.000 0.035 0.000 0.844 40 D CB 1.059 41.883 40.800 0.039 0.000 1.059 40 D HN -0.511 7.911 8.370 0.087 0.000 0.493 41 T N 0.272 114.827 114.554 0.002 0.000 2.896 41 T HA -0.253 4.096 4.350 -0.001 0.000 0.263 41 T C 1.406 176.101 174.700 -0.009 0.000 1.050 41 T CA 2.302 64.399 62.100 -0.005 0.000 1.140 41 T CB 0.198 69.059 68.868 -0.012 0.000 0.877 41 T HN 0.331 8.569 8.240 -0.003 0.000 0.457 42 Q N 0.789 120.584 119.800 -0.009 0.000 2.084 42 Q HA -0.247 4.084 4.340 -0.013 0.000 0.202 42 Q C 0.647 176.639 176.000 -0.014 0.000 0.978 42 Q CA 2.533 58.329 55.803 -0.011 0.000 0.844 42 Q CB -0.946 27.786 28.738 -0.009 0.000 0.898 42 Q HN 0.117 8.383 8.270 -0.006 0.000 0.426 43 A N -3.167 119.646 122.820 -0.011 0.000 2.072 43 A HA -0.058 4.249 4.320 -0.022 0.000 0.216 43 A C -0.681 176.884 177.584 -0.031 0.000 1.156 43 A CA -0.294 51.731 52.037 -0.020 0.000 0.701 43 A CB -0.033 18.959 19.000 -0.013 0.000 0.816 43 A HN -0.045 8.102 8.150 -0.004 0.000 0.458 44 N N -4.014 114.672 118.700 -0.023 0.000 2.735 44 N HA -0.388 4.382 4.740 -0.018 -0.040 0.248 44 N C -2.239 173.246 175.510 -0.042 0.000 1.083 44 N CA 0.938 53.970 53.050 -0.030 0.000 0.703 44 N CB -1.739 36.722 38.487 -0.043 0.000 1.005 44 N HN -0.359 7.855 8.380 -0.013 0.158 0.550 45 C N -5.681 113.601 119.300 -0.030 0.000 3.318 45 C HA 0.364 4.974 4.460 -0.040 -0.174 0.322 45 C C -2.473 172.506 174.990 -0.019 0.000 1.398 45 C CA -1.256 57.736 59.018 -0.043 0.000 1.339 45 C CB 4.864 32.556 27.740 -0.080 0.000 1.668 45 C HN -0.404 8.013 8.230 -0.015 -0.196 0.462 46 L N 1.114 122.315 121.223 -0.037 0.000 2.296 46 L HA 0.374 4.747 4.340 0.055 0.000 0.286 46 L C -2.156 174.564 176.870 -0.250 0.000 1.023 46 L CA -1.539 53.291 54.840 -0.016 0.000 0.812 46 L CB 1.606 43.735 42.059 0.117 0.000 1.223 46 L HN 0.898 8.939 8.230 -0.055 0.155 0.421 47 L N 4.648 125.713 121.223 -0.263 0.000 2.381 47 L HA 0.498 4.395 4.340 -0.971 -0.140 0.274 47 L C -1.373 175.088 176.870 -0.683 0.000 0.988 47 L CA -1.224 53.228 54.840 -0.647 0.000 0.824 47 L CB 2.360 44.129 42.059 -0.483 0.000 1.263 47 L HN -0.237 7.955 8.230 -0.064 0.000 0.410 48 W N 1.226 121.979 121.300 -0.913 0.000 2.471 48 W HA 0.661 5.195 4.660 -0.462 -0.151 0.318 48 W C -2.415 173.753 176.519 -0.586 0.000 1.034 48 W CA -2.959 53.913 57.345 -0.788 0.000 1.224 48 W CB 0.924 29.515 29.460 -1.447 0.000 1.335 48 W HN 0.131 7.287 8.180 -1.707 0.000 0.452 49 Y N 1.988 122.397 120.300 0.180 0.000 2.487 49 Y HA 0.363 4.983 4.550 0.117 0.000 0.337 49 Y C 1.394 177.465 175.900 0.286 0.000 1.076 49 Y CA -1.683 56.526 58.100 0.182 0.000 1.115 49 Y CB 2.440 40.987 38.460 0.146 0.000 1.235 49 Y HN 0.504 9.040 8.280 0.570 0.085 0.468 50 M N 0.466 120.293 119.600 0.379 0.000 2.108 50 M HA -0.325 4.362 4.480 0.344 0.000 0.257 50 M C -0.332 176.197 176.300 0.381 0.000 1.071 50 M CA 4.413 59.912 55.300 0.333 0.000 1.093 50 M CB 0.480 33.219 32.600 0.232 0.000 1.345 50 M HN 0.534 9.016 8.290 0.320 0.000 0.403 51 D N -7.869 112.724 120.400 0.322 0.000 2.643 51 D HA 0.133 5.021 4.640 0.413 0.000 0.283 51 D C -1.894 174.423 176.300 0.029 0.000 1.242 51 D CA -1.126 53.016 54.000 0.236 0.000 0.863 51 D CB 3.273 44.167 40.800 0.157 0.000 1.382 51 D HN -0.539 8.009 8.370 0.300 0.002 0.444 52 N N -0.043 118.499 118.700 -0.264 0.000 2.225 52 N HA -0.132 4.247 4.740 -0.601 0.000 0.257 52 N C -0.402 175.016 175.510 -0.154 0.000 1.252 52 N CA 1.105 53.932 53.050 -0.372 0.000 0.833 52 N CB 0.110 38.405 38.487 -0.319 0.000 1.068 52 N HN 0.125 8.361 8.380 -0.240 0.000 0.468 53 P HA -0.024 4.261 4.420 -0.225 0.000 0.236 53 P C -0.595 176.624 177.300 -0.134 0.000 1.177 53 P CA 1.710 64.663 63.100 -0.244 0.000 0.773 53 P CB 0.259 31.685 31.700 -0.456 0.000 0.878 54 Q N -3.734 116.007 119.800 -0.099 0.000 2.378 54 Q HA -0.088 4.216 4.340 -0.060 0.000 0.205 54 Q C 0.750 176.722 176.000 -0.047 0.000 0.954 54 Q CA 1.597 57.363 55.803 -0.062 0.000 0.901 54 Q CB -0.013 28.698 28.738 -0.045 0.000 0.981 54 Q HN -0.022 8.138 8.270 -0.105 0.047 0.483 55 N N -2.402 116.268 118.700 -0.050 0.000 2.368 55 N HA 0.055 4.782 4.740 -0.022 0.000 0.178 55 N C 0.453 175.953 175.510 -0.017 0.000 1.076 55 N CA 0.404 53.437 53.050 -0.027 0.000 0.889 55 N CB 1.680 40.154 38.487 -0.021 0.000 1.040 55 N HN -0.573 7.616 8.380 -0.068 0.150 0.463 56 L N -0.445 120.762 121.223 -0.026 0.000 2.416 56 L HA -0.071 4.275 4.340 0.010 0.000 0.212 56 L C -0.372 176.491 176.870 -0.011 0.000 1.200 56 L CA -0.032 54.803 54.840 -0.009 0.000 0.841 56 L CB 0.538 42.591 42.059 -0.010 0.000 1.299 56 L HN -0.763 7.330 8.230 -0.049 0.107 0.538 57 A N -1.952 120.868 122.820 -0.001 0.000 2.325 57 A HA 0.229 4.545 4.320 -0.006 0.000 0.333 57 A C 0.525 178.106 177.584 -0.006 0.000 1.155 57 A CA -1.247 50.789 52.037 -0.002 0.000 0.814 57 A CB 2.099 21.104 19.000 0.007 0.000 1.206 57 A HN -0.063 8.093 8.150 0.010 0.000 0.482 58 V N 3.318 123.227 119.914 -0.009 0.000 2.370 58 V HA -0.377 3.732 4.120 -0.019 0.000 0.252 58 V C 0.090 176.182 176.094 -0.002 0.000 1.068 58 V CA 2.105 64.399 62.300 -0.010 0.000 1.061 58 V CB -0.225 31.593 31.823 -0.009 0.000 0.656 58 V HN 0.510 8.695 8.190 -0.008 0.000 0.455 59 G N -1.362 107.441 108.800 0.004 0.000 3.424 59 G HA2 -0.015 3.950 3.960 0.009 0.000 0.263 59 G HA3 -0.015 3.950 3.960 0.010 0.000 0.263 59 G C -1.597 173.315 174.900 0.019 0.000 1.310 59 G CA -0.523 44.583 45.100 0.010 0.000 1.089 59 G HN -0.228 8.056 8.290 0.004 0.009 0.534 60 A N -0.570 122.264 122.820 0.023 0.000 2.263 60 A HA 0.670 5.017 4.320 0.046 0.000 0.318 60 A C -0.921 176.704 177.584 0.069 0.000 1.111 60 A CA -0.455 51.608 52.037 0.045 0.000 0.901 60 A CB 1.919 20.944 19.000 0.042 0.000 1.280 60 A HN -0.156 7.843 8.150 0.013 0.158 0.503 61 G N -2.810 106.060 108.800 0.116 0.000 2.706 61 G HA2 0.059 4.122 3.960 0.172 0.000 0.307 61 G HA3 0.059 4.057 3.960 0.064 0.000 0.307 61 G C -2.315 172.708 174.900 0.205 0.000 1.307 61 G CA -0.192 44.992 45.100 0.140 0.000 0.790 61 G HN -0.128 8.238 8.290 0.127 0.000 0.503 62 A N -0.492 122.307 122.820 -0.035 0.000 2.337 62 A HA 0.286 4.473 4.320 -0.222 0.000 0.329 62 A C 0.240 177.651 177.584 -0.289 0.000 1.146 62 A CA -0.955 50.862 52.037 -0.367 0.000 0.800 62 A CB 2.185 20.590 19.000 -0.992 0.000 1.220 62 A HN -0.147 7.953 8.150 -0.084 0.000 0.472 63 V N -3.404 116.380 119.914 -0.218 0.000 2.759 63 V HA -0.163 3.946 4.120 -0.017 0.000 0.256 63 V C 0.116 176.129 176.094 -0.134 0.000 1.080 63 V CA 0.126 62.398 62.300 -0.046 0.000 1.101 63 V CB 0.174 32.097 31.823 0.168 0.000 0.698 63 V HN 0.024 8.108 8.190 -0.176 0.000 0.477 64 G N -2.396 106.017 108.800 -0.646 0.000 2.547 64 G HA2 0.075 3.764 3.960 -0.451 0.000 0.291 64 G HA3 0.075 3.796 3.960 -0.398 0.000 0.291 64 G C -2.958 170.860 174.900 -1.804 0.000 1.471 64 G CA 0.081 44.663 45.100 -0.863 0.000 0.798 64 G HN -0.763 6.872 8.290 -1.038 0.033 0.504 65 S N -1.002 113.954 115.700 -1.240 0.000 2.661 65 S HA 0.937 4.709 4.470 -1.397 -0.140 0.285 65 S C -1.465 172.815 174.600 -0.533 0.000 1.138 65 S CA -1.777 55.823 58.200 -1.000 0.000 0.855 65 S CB 3.958 66.842 63.200 -0.527 0.000 1.136 65 S HN 0.080 7.967 8.310 -0.705 0.000 0.484 66 L N 0.832 121.894 121.223 -0.269 0.000 2.568 66 L HA 0.241 4.619 4.340 0.063 0.000 0.262 66 L C -1.336 175.554 176.870 0.034 0.000 0.980 66 L CA -0.362 54.473 54.840 -0.009 0.000 0.882 66 L CB 2.991 45.084 42.059 0.056 0.000 1.198 66 L HN 0.752 8.704 8.230 -0.291 0.103 0.425 67 Q N 4.424 124.285 119.800 0.102 0.000 2.289 67 Q HA -0.128 4.151 4.340 -0.103 0.000 0.273 67 Q C 0.922 176.865 176.000 -0.094 0.000 1.029 67 Q CA 0.772 56.513 55.803 -0.104 0.000 0.896 67 Q CB -0.035 28.447 28.738 -0.426 0.000 1.182 67 Q HN 0.511 8.943 8.270 0.271 0.000 0.385 68 L N 5.256 126.427 121.223 -0.085 0.000 2.265 68 L HA -0.216 4.143 4.340 0.031 0.000 0.215 68 L C 1.328 178.151 176.870 -0.078 0.000 1.117 68 L CA 2.244 57.064 54.840 -0.032 0.000 0.782 68 L CB -0.631 41.418 42.059 -0.017 0.000 0.914 68 L HN 0.324 8.401 8.230 -0.088 0.100 0.441 69 T N -2.042 112.372 114.554 -0.234 0.000 2.897 69 T HA -0.315 3.953 4.350 -0.136 0.000 0.271 69 T C 0.708 175.305 174.700 -0.171 0.000 1.084 69 T CA 2.626 64.568 62.100 -0.263 0.000 1.123 69 T CB 0.043 68.667 68.868 -0.406 0.000 0.865 69 T HN -0.021 8.004 8.240 -0.305 0.032 0.496 70 Y N -1.491 118.832 120.300 0.039 0.000 2.205 70 Y HA -0.091 4.491 4.550 0.052 0.000 0.292 70 Y C 1.153 177.095 175.900 0.070 0.000 1.119 70 Y CA 0.380 58.516 58.100 0.059 0.000 1.117 70 Y CB 0.379 38.888 38.460 0.081 0.000 1.037 70 Y HN -0.604 7.397 8.280 -0.199 0.160 0.510 71 I N -1.854 118.867 120.570 0.250 0.000 3.017 71 I HA -0.507 3.904 4.170 0.202 -0.119 0.310 71 I C 0.220 176.412 176.117 0.124 0.000 1.220 71 I CA 2.578 63.983 61.300 0.176 0.000 1.450 71 I CB -0.109 37.975 38.000 0.140 0.000 1.317 71 I HN -0.732 7.635 8.210 0.260 0.000 0.570 72 S N 5.045 120.813 115.700 0.113 0.000 2.930 72 S HA 0.153 4.667 4.470 0.073 0.000 0.253 72 S C -0.878 173.765 174.600 0.072 0.000 1.083 72 S CA 1.001 59.251 58.200 0.083 0.000 0.836 72 S CB 3.004 66.251 63.200 0.079 0.000 0.814 72 S HN 0.925 9.183 8.310 0.124 0.127 0.467 73 K N -0.502 119.947 120.400 0.082 0.000 2.527 73 K HA 0.168 4.526 4.320 0.063 0.000 0.260 73 K C -2.907 173.748 176.600 0.092 0.000 0.937 73 K CA -0.572 55.759 56.287 0.074 0.000 0.826 73 K CB 3.266 35.805 32.500 0.065 0.000 1.359 73 K HN -0.008 8.181 8.250 0.097 0.119 0.434 74 V N 5.148 125.110 119.914 0.080 0.000 2.340 74 V HA 0.488 4.851 4.120 0.138 -0.160 0.277 74 V C -1.187 174.966 176.094 0.098 0.000 1.017 74 V CA -1.819 60.537 62.300 0.093 0.000 0.820 74 V CB -0.409 31.433 31.823 0.032 0.000 1.028 74 V HN 0.414 8.642 8.190 0.063 0.000 0.436 75 S N 4.246 120.028 115.700 0.136 0.000 2.689 75 S HA 0.310 4.845 4.470 0.108 0.000 0.306 75 S C -1.305 173.406 174.600 0.185 0.000 1.104 75 S CA -2.252 56.026 58.200 0.131 0.000 0.973 75 S CB 2.725 65.987 63.200 0.103 0.000 1.121 75 S HN -0.147 8.257 8.310 0.156 0.000 0.523 76 I N 1.932 122.597 120.570 0.159 0.000 2.471 76 I HA -0.146 4.167 4.170 0.237 0.000 0.286 76 I C 0.620 176.823 176.117 0.142 0.000 1.079 76 I CA -1.511 59.891 61.300 0.171 0.000 1.398 76 I CB -1.621 36.460 38.000 0.134 0.000 1.403 76 I HN 0.193 8.477 8.210 0.124 0.000 0.530 77 A N 9.789 132.701 122.820 0.152 0.000 2.377 77 A HA -0.122 4.313 4.320 0.192 0.000 0.274 77 A C -0.405 177.219 177.584 0.066 0.000 1.178 77 A CA 0.679 52.798 52.037 0.138 0.000 0.836 77 A CB 0.778 19.847 19.000 0.115 0.000 1.111 77 A HN 0.067 8.318 8.150 0.169 0.000 0.517 78 T N -6.550 108.026 114.554 0.037 0.000 2.883 78 T HA 0.283 4.632 4.350 -0.001 0.000 0.296 78 T C -1.483 173.191 174.700 -0.044 0.000 1.117 78 T CA -3.460 58.642 62.100 0.004 0.000 1.006 78 T CB 1.738 70.623 68.868 0.027 0.000 1.191 78 T HN -0.603 7.664 8.240 0.044 0.000 0.508 79 P HA 0.146 4.514 4.420 -0.087 0.000 0.242 79 P C -0.236 177.032 177.300 -0.054 0.000 1.197 79 P CA 0.953 64.015 63.100 -0.063 0.000 0.765 79 P CB 0.201 31.870 31.700 -0.053 0.000 0.936 80 K N -3.751 116.628 120.400 -0.034 0.000 2.353 80 K HA 0.041 4.345 4.320 -0.027 0.000 0.195 80 K C 0.410 177.001 176.600 -0.015 0.000 1.031 80 K CA 0.823 57.098 56.287 -0.020 0.000 1.079 80 K CB 0.574 33.073 32.500 -0.002 0.000 0.857 80 K HN 0.115 8.270 8.250 -0.022 0.082 0.535 81 Q N -1.974 117.806 119.800 -0.033 0.000 2.581 81 Q HA 0.008 4.373 4.340 0.041 0.000 0.222 81 Q C -0.025 175.807 176.000 -0.281 0.000 0.904 81 Q CA 1.350 57.141 55.803 -0.021 0.000 0.923 81 Q CB 2.997 31.829 28.738 0.156 0.000 1.117 81 Q HN -0.593 7.477 8.270 -0.050 0.170 0.618 82 K N -1.149 119.018 120.400 -0.388 0.000 2.896 82 K HA 0.459 4.533 4.320 -0.409 0.000 0.228 82 K C -2.797 173.627 176.600 -0.293 0.000 1.151 82 K CA -2.243 53.734 56.287 -0.517 0.000 1.035 82 K CB 2.416 34.237 32.500 -1.131 0.000 1.263 82 K HN 0.136 8.234 8.250 -0.254 0.000 0.574 83 P HA 0.216 4.552 4.420 -0.140 0.000 0.293 83 P C -0.598 176.618 177.300 -0.139 0.000 1.298 83 P CA -0.262 62.753 63.100 -0.141 0.000 0.757 83 P CB 0.936 32.575 31.700 -0.102 0.000 1.262 84 K N -5.443 114.884 120.400 -0.122 0.000 3.341 84 K HA -0.225 4.029 4.320 -0.110 0.000 0.305 84 K C -0.988 175.519 176.600 -0.156 0.000 1.270 84 K CA 1.016 57.232 56.287 -0.118 0.000 0.897 84 K CB -2.029 30.419 32.500 -0.087 0.000 1.264 84 K HN 0.575 8.757 8.250 -0.112 0.000 0.468 85 T N -4.064 110.379 114.554 -0.185 0.000 2.949 85 T HA 0.395 4.600 4.350 -0.241 0.000 0.300 85 T C -1.258 173.282 174.700 -0.267 0.000 0.988 85 T CA -3.438 58.525 62.100 -0.228 0.000 0.993 85 T CB 1.923 70.656 68.868 -0.225 0.000 0.984 85 T HN -0.584 7.513 8.240 -0.172 0.041 0.442 86 P HA 0.046 4.212 4.420 -0.423 0.000 0.211 86 P C -0.521 176.476 177.300 -0.504 0.000 1.191 86 P CA 0.757 63.474 63.100 -0.639 0.000 0.909 86 P CB 0.371 31.352 31.700 -1.198 0.000 0.770 87 F N -1.234 118.701 119.950 -0.025 0.000 2.467 87 F HA 0.192 4.742 4.527 0.038 0.000 0.349 87 F C -1.959 173.829 175.800 -0.020 0.000 1.182 87 F CA -1.550 56.456 58.000 0.010 0.000 1.279 87 F CB -1.878 37.138 39.000 0.027 0.000 1.626 87 F HN -0.364 7.343 8.300 -0.990 0.000 0.596 88 C N 1.281 120.613 119.300 0.054 0.000 2.396 88 C HA 0.418 4.884 4.460 -0.146 -0.094 0.321 88 C C -1.636 173.382 174.990 0.047 0.000 1.233 88 C CA -1.136 57.844 59.018 -0.063 0.000 1.440 88 C CB 3.355 31.002 27.740 -0.155 0.000 2.110 88 C HN -0.171 8.050 8.230 0.036 0.031 0.473 89 F N 4.260 124.249 119.950 0.064 0.000 2.522 89 F HA 0.391 5.045 4.527 0.098 -0.068 0.324 89 F C -2.818 173.058 175.800 0.127 0.000 1.077 89 F CA -2.858 55.196 58.000 0.090 0.000 0.944 89 F CB 2.385 41.432 39.000 0.080 0.000 1.175 89 F HN -0.089 7.840 8.300 -0.618 0.000 0.468 90 V N 1.693 121.850 119.914 0.405 0.000 2.384 90 V HA 0.615 5.135 4.120 0.245 -0.253 0.287 90 V C -1.175 175.120 176.094 0.335 0.000 1.020 90 V CA -1.916 60.569 62.300 0.308 0.000 0.850 90 V CB 2.211 34.181 31.823 0.245 0.000 0.987 90 V HN 0.959 9.262 8.190 0.369 0.109 0.436 91 I N 8.456 129.240 120.570 0.357 0.000 2.308 91 I HA -0.087 4.243 4.170 0.265 0.000 0.293 91 I C -1.240 175.022 176.117 0.241 0.000 1.078 91 I CA -0.049 61.439 61.300 0.313 0.000 1.292 91 I CB -0.182 38.025 38.000 0.346 0.000 1.423 91 I HN -0.038 8.381 8.210 0.349 0.000 0.493 92 N N 8.632 127.433 118.700 0.168 0.000 2.458 92 N HA 0.374 5.359 4.740 0.089 -0.192 0.270 92 N C -1.104 174.490 175.510 0.140 0.000 1.102 92 N CA -0.046 53.075 53.050 0.119 0.000 0.967 92 N CB 1.949 40.489 38.487 0.088 0.000 1.078 92 N HN 0.695 9.070 8.380 0.158 0.099 0.471 93 A N 4.807 127.709 122.820 0.138 0.000 3.978 93 A HA 0.523 5.032 4.320 0.167 -0.088 0.159 93 A C 0.123 177.772 177.584 0.109 0.000 0.922 93 A CA -1.574 50.560 52.037 0.163 0.000 0.937 93 A CB 1.872 21.020 19.000 0.246 0.000 1.509 93 A HN -0.452 7.758 8.150 0.100 0.000 0.739 94 L N -2.084 119.208 121.223 0.115 0.000 1.997 94 L HA -0.313 4.082 4.340 0.091 0.000 0.227 94 L C 0.750 177.641 176.870 0.036 0.000 1.087 94 L CA 2.554 57.440 54.840 0.076 0.000 0.797 94 L CB -0.035 42.059 42.059 0.059 0.000 0.902 94 L HN 0.178 8.501 8.230 0.154 0.000 0.441 95 S N -3.684 112.018 115.700 0.004 0.000 2.885 95 S HA 0.105 4.573 4.470 -0.003 0.000 0.238 95 S C -1.037 173.527 174.600 -0.061 0.000 0.766 95 S CA 0.244 58.434 58.200 -0.018 0.000 1.089 95 S CB 0.541 63.730 63.200 -0.018 0.000 1.396 95 S HN -0.391 7.913 8.310 -0.010 0.000 0.509 96 Q N 0.055 119.806 119.800 -0.081 0.000 2.552 96 Q HA 0.386 4.614 4.340 -0.188 0.000 0.289 96 Q C -2.056 173.827 176.000 -0.196 0.000 1.097 96 Q CA -1.119 54.570 55.803 -0.189 0.000 0.812 96 Q CB 3.205 31.762 28.738 -0.302 0.000 1.460 96 Q HN -0.272 7.977 8.270 -0.034 0.000 0.452 97 R N -1.458 118.818 120.500 -0.374 0.000 2.531 97 R HA 0.430 4.867 4.340 -0.151 -0.188 0.293 97 R C -1.274 174.627 176.300 -0.664 0.000 1.124 97 R CA -0.614 55.259 56.100 -0.379 0.000 0.945 97 R CB 0.869 30.947 30.300 -0.369 0.000 1.195 97 R HN 0.264 8.238 8.270 -0.494 0.000 0.433 98 Y N 3.724 123.842 120.300 -0.303 0.000 2.336 98 Y HA 0.034 4.386 4.550 -0.330 0.000 0.335 98 Y C -1.521 174.221 175.900 -0.264 0.000 1.046 98 Y CA -0.078 57.862 58.100 -0.267 0.000 1.198 98 Y CB 1.409 39.839 38.460 -0.051 0.000 1.182 98 Y HN -0.206 8.168 8.280 0.156 0.000 0.502 99 F N 2.800 122.773 119.950 0.038 0.000 2.371 99 F HA 0.156 4.605 4.527 -0.129 0.000 0.363 99 F C -1.153 174.541 175.800 -0.177 0.000 1.122 99 F CA -1.828 56.128 58.000 -0.074 0.000 1.129 99 F CB -0.094 38.901 39.000 -0.007 0.000 1.173 99 F HN 0.554 8.818 8.300 -0.061 0.000 0.489 100 L N 2.052 123.079 121.223 -0.327 0.000 2.323 100 L HA 0.608 4.935 4.340 -0.342 -0.193 0.265 100 L C -1.296 175.162 176.870 -0.687 0.000 1.012 100 L CA -1.335 53.136 54.840 -0.615 0.000 0.820 100 L CB 3.676 45.161 42.059 -0.957 0.000 1.334 100 L HN -0.229 7.700 8.230 -0.502 0.000 0.427 101 Q N -0.883 118.585 119.800 -0.553 0.000 2.345 101 Q HA 0.446 4.562 4.340 -0.375 0.000 0.268 101 Q C -1.284 174.548 176.000 -0.280 0.000 1.054 101 Q CA -1.879 53.677 55.803 -0.411 0.000 0.835 101 Q CB 3.992 32.457 28.738 -0.455 0.000 1.339 101 Q HN -0.375 7.566 8.270 -0.514 0.021 0.447 102 A N 3.871 126.641 122.820 -0.083 0.000 2.322 102 A HA 0.406 4.729 4.320 0.005 0.000 0.327 102 A C -1.223 176.406 177.584 0.075 0.000 1.134 102 A CA -1.709 50.357 52.037 0.049 0.000 0.831 102 A CB 2.182 21.296 19.000 0.190 0.000 1.288 102 A HN -0.221 7.917 8.150 -0.021 0.000 0.472 103 N N 0.161 118.910 118.700 0.083 0.000 2.081 103 N HA -0.119 4.654 4.740 0.054 0.000 0.191 103 N C -0.291 175.196 175.510 -0.039 0.000 1.053 103 N CA 2.776 55.857 53.050 0.053 0.000 0.846 103 N CB 0.330 38.866 38.487 0.083 0.000 1.032 103 N HN 0.531 8.988 8.380 0.130 0.000 0.431 104 D N -3.863 116.439 120.400 -0.163 0.000 2.616 104 D HA 0.141 4.429 4.640 -0.586 0.000 0.260 104 D C -0.006 175.776 176.300 -0.864 0.000 1.158 104 D CA -1.048 52.652 54.000 -0.499 0.000 1.085 104 D CB 0.402 41.030 40.800 -0.287 0.000 1.222 104 D HN -0.546 7.781 8.370 -0.072 0.000 0.626 105 Q N -1.046 118.096 119.800 -1.098 0.000 2.311 105 Q HA -0.199 3.653 4.340 -0.814 0.000 0.203 105 Q C 1.604 177.480 176.000 -0.208 0.000 0.954 105 Q CA 3.222 58.589 55.803 -0.727 0.000 0.885 105 Q CB 0.183 28.686 28.738 -0.393 0.000 0.963 105 Q HN 0.259 7.986 8.270 -0.905 0.000 0.471 106 K N -0.616 119.677 120.400 -0.179 0.000 1.967 106 K HA -0.295 3.997 4.320 -0.046 0.000 0.212 106 K C 1.933 178.525 176.600 -0.013 0.000 1.044 106 K CA 3.390 59.636 56.287 -0.070 0.000 0.942 106 K CB -0.501 31.960 32.500 -0.065 0.000 0.726 106 K HN -0.060 8.024 8.250 -0.240 0.022 0.440 107 D N -0.417 119.991 120.400 0.013 0.000 2.157 107 D HA -0.313 4.355 4.640 0.048 0.000 0.191 107 D C 2.072 178.541 176.300 0.281 0.000 1.004 107 D CA 3.409 57.492 54.000 0.139 0.000 0.854 107 D CB -0.230 40.708 40.800 0.230 0.000 0.936 107 D HN -0.674 7.874 8.370 -0.021 -0.191 0.446 108 L N -0.545 120.809 121.223 0.218 0.000 1.944 108 L HA -0.429 4.187 4.340 0.461 0.000 0.218 108 L C 1.432 178.450 176.870 0.246 0.000 1.075 108 L CA 3.724 58.753 54.840 0.314 0.000 0.767 108 L CB -0.516 41.722 42.059 0.297 0.000 0.890 108 L HN -0.703 7.584 8.230 0.089 -0.004 0.434 109 K N -0.987 119.501 120.400 0.146 0.000 2.015 109 K HA -0.500 3.885 4.320 0.107 0.000 0.216 109 K C 2.171 178.798 176.600 0.045 0.000 1.052 109 K CA 3.777 60.118 56.287 0.091 0.000 0.937 109 K CB -0.674 31.861 32.500 0.058 0.000 0.719 109 K HN -0.298 8.021 8.250 0.115 0.000 0.446 110 D N -0.593 119.812 120.400 0.008 0.000 2.177 110 D HA -0.289 4.305 4.640 -0.076 0.000 0.189 110 D C 2.322 178.564 176.300 -0.096 0.000 1.002 110 D CA 3.978 57.931 54.000 -0.079 0.000 0.845 110 D CB -0.264 40.443 40.800 -0.156 0.000 0.960 110 D HN 0.242 8.514 8.370 0.012 0.105 0.447 111 W N -0.067 121.166 121.300 -0.111 0.000 2.298 111 W HA -0.513 4.044 4.660 -0.171 0.000 0.328 111 W C 2.326 178.640 176.519 -0.341 0.000 1.259 111 W CA 4.629 61.837 57.345 -0.229 0.000 1.251 111 W CB -0.070 29.233 29.460 -0.262 0.000 1.161 111 W HN 0.518 8.654 8.180 0.126 0.119 0.466 112 V N -1.786 118.060 119.914 -0.113 0.000 2.313 112 V HA -0.759 3.155 4.120 -0.343 0.000 0.253 112 V C 2.347 178.403 176.094 -0.063 0.000 1.070 112 V CA 4.904 67.109 62.300 -0.158 0.000 1.057 112 V CB -0.529 31.287 31.823 -0.012 0.000 0.653 112 V HN 0.474 8.655 8.190 -0.014 0.000 0.450 113 E N -0.985 119.194 120.200 -0.035 0.000 2.015 113 E HA -0.474 3.866 4.350 -0.016 0.000 0.191 113 E C 2.580 179.155 176.600 -0.043 0.000 0.991 113 E CA 3.002 59.383 56.400 -0.032 0.000 0.802 113 E CB -0.179 29.500 29.700 -0.035 0.000 0.759 113 E HN 0.330 8.462 8.360 -0.025 0.213 0.447 114 A N 0.265 123.041 122.820 -0.075 0.000 1.917 114 A HA -0.277 3.995 4.320 -0.081 0.000 0.219 114 A C 2.206 179.780 177.584 -0.015 0.000 1.182 114 A CA 3.132 55.120 52.037 -0.083 0.000 0.633 114 A CB -0.363 18.516 19.000 -0.202 0.000 0.819 114 A HN 0.788 8.700 8.150 -0.102 0.176 0.448 115 L N -5.312 115.918 121.223 0.011 0.000 2.275 115 L HA -0.336 4.045 4.340 0.069 0.000 0.215 115 L C 2.051 178.928 176.870 0.012 0.000 1.119 115 L CA 2.661 57.517 54.840 0.027 0.000 0.790 115 L CB -0.544 41.496 42.059 -0.031 0.000 0.919 115 L HN 0.943 9.048 8.230 -0.001 0.124 0.443 116 N N -2.992 115.706 118.700 -0.003 0.000 2.373 116 N HA 0.018 4.769 4.740 0.018 0.000 0.181 116 N C 1.245 176.760 175.510 0.009 0.000 1.082 116 N CA 1.815 54.870 53.050 0.008 0.000 0.885 116 N CB 0.964 39.455 38.487 0.006 0.000 0.977 116 N HN -0.109 8.061 8.380 -0.017 0.199 0.462 117 Q N 0.460 120.261 119.800 0.000 0.000 2.304 117 Q HA -0.044 4.299 4.340 0.005 0.000 0.204 117 Q C 1.026 177.028 176.000 0.003 0.000 0.936 117 Q CA 2.315 58.117 55.803 -0.001 0.000 0.878 117 Q CB 0.873 29.601 28.738 -0.016 0.000 0.983 117 Q HN -0.307 7.766 8.270 -0.006 0.194 0.516 118 A N -1.777 121.046 122.820 0.005 0.000 2.067 118 A HA -0.165 4.157 4.320 0.003 0.000 0.219 118 A C 1.119 178.713 177.584 0.016 0.000 1.158 118 A CA 2.600 54.643 52.037 0.011 0.000 0.661 118 A CB -0.479 18.535 19.000 0.024 0.000 0.801 118 A HN 0.556 8.597 8.150 0.005 0.112 0.452 119 S N -4.598 111.116 115.700 0.023 0.000 2.388 119 S HA -0.220 4.266 4.470 0.027 0.000 0.223 119 S C 1.300 175.913 174.600 0.022 0.000 1.034 119 S CA 2.281 60.498 58.200 0.028 0.000 0.963 119 S CB 0.481 63.704 63.200 0.039 0.000 0.827 119 S HN -0.687 7.607 8.310 0.023 0.030 0.481 120 K N 0.340 120.752 120.400 0.020 0.000 2.525 120 K HA -0.092 4.241 4.320 0.022 0.000 0.192 120 K C -0.419 176.190 176.600 0.014 0.000 1.029 120 K CA -0.463 55.836 56.287 0.020 0.000 1.029 120 K CB -0.436 32.077 32.500 0.022 0.000 0.814 120 K HN -0.811 7.374 8.250 0.019 0.076 0.503 121 S N -2.856 112.849 115.700 0.009 0.000 3.365 121 S HA -0.376 4.094 4.470 -0.000 0.000 0.377 121 S C -0.135 174.467 174.600 0.003 0.000 1.043 121 S CA 1.039 59.240 58.200 0.002 0.000 1.101 121 S CB -0.973 62.227 63.200 -0.001 0.000 0.900 121 S HN -0.558 7.638 8.310 0.010 0.119 0.480 122 G N 0.040 108.844 108.800 0.007 0.000 2.574 122 G HA2 -0.337 3.631 3.960 0.014 0.000 0.282 122 G HA3 -0.337 3.624 3.960 0.002 0.000 0.282 122 G C -1.961 172.946 174.900 0.012 0.000 1.257 122 G CA -0.042 45.063 45.100 0.008 0.000 0.956 122 G HN -0.593 7.681 8.290 0.008 0.021 0.560 123 P HA 0.028 4.456 4.420 0.014 0.000 0.220 123 P C -0.978 176.321 177.300 -0.001 0.000 1.152 123 P CA 0.864 63.966 63.100 0.003 0.000 0.812 123 P CB 1.106 32.797 31.700 -0.015 0.000 0.792 124 S N -3.615 112.082 115.700 -0.006 0.000 2.615 124 S HA 0.239 4.707 4.470 -0.003 0.000 0.269 124 S C -1.697 172.898 174.600 -0.008 0.000 1.161 124 S CA -1.049 57.147 58.200 -0.007 0.000 0.817 124 S CB 2.026 65.220 63.200 -0.010 0.000 1.131 124 S HN -0.477 7.828 8.310 -0.008 0.000 0.467 125 S N 0.957 116.651 115.700 -0.009 0.000 2.562 125 S HA 0.079 4.542 4.470 -0.011 0.000 0.275 125 S C 0.297 174.890 174.600 -0.013 0.000 1.281 125 S CA 0.195 58.388 58.200 -0.011 0.000 1.045 125 S CB 0.572 63.764 63.200 -0.012 0.000 0.962 125 S HN 0.098 8.403 8.310 -0.008 0.000 0.503 126 G N 0.000 108.792 108.800 -0.014 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 126 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 126 G HN 0.000 8.282 8.290 -0.014 0.000 0.925