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 1x05_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVIL KEEFRGVIIK QGCLLKQGHR RKNWKVRKFI LREDPAYLHY DATA SEQUENCE YDPAGAEDPL GAIHLRGCVV TSVESNSNGR KSEEENLFEI ITADEVHYFL DATA SEQUENCE QAATPKERTE WIKAIQMASR TGKSGPSSG 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 3.941 3.960 -0.032 0.000 0.244 1 G C 0.000 174.873 174.900 -0.045 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 S N 1.982 117.659 115.700 -0.038 0.000 2.746 2 S HA 0.375 4.805 4.470 -0.067 0.000 0.273 2 S C -1.280 173.299 174.600 -0.035 0.000 1.172 2 S CA 0.170 58.342 58.200 -0.047 0.000 1.116 2 S CB 0.063 63.240 63.200 -0.040 0.000 1.057 2 S HN 0.010 8.303 8.310 -0.028 0.000 0.483 3 S N 2.706 118.383 115.700 -0.040 0.000 2.556 3 S HA 0.278 4.734 4.470 -0.024 0.000 0.280 3 S C -1.358 173.223 174.600 -0.031 0.000 1.141 3 S CA 0.914 59.096 58.200 -0.029 0.000 0.883 3 S CB 0.982 64.168 63.200 -0.022 0.000 1.103 3 S HN 0.046 8.326 8.310 -0.050 0.000 0.453 4 G N 1.993 110.779 108.800 -0.024 0.000 2.759 4 G HA2 0.172 4.118 3.960 -0.024 0.000 0.297 4 G HA3 0.172 4.117 3.960 -0.026 0.000 0.297 4 G C -2.008 172.883 174.900 -0.014 0.000 1.434 4 G CA 0.330 45.417 45.100 -0.022 0.000 0.980 4 G HN -0.081 8.198 8.290 -0.018 0.000 0.531 5 S N 2.003 117.696 115.700 -0.012 0.000 2.669 5 S HA 0.219 4.685 4.470 -0.006 0.000 0.315 5 S C -0.357 174.239 174.600 -0.007 0.000 1.106 5 S CA -0.302 57.894 58.200 -0.008 0.000 1.107 5 S CB 1.120 64.316 63.200 -0.008 0.000 0.990 5 S HN 0.053 8.354 8.310 -0.014 0.000 0.471 6 S N 4.955 120.652 115.700 -0.004 0.000 3.430 6 S HA -0.168 4.301 4.470 -0.001 0.000 0.442 6 S C -0.085 174.512 174.600 -0.005 0.000 0.845 6 S CA -0.121 58.077 58.200 -0.003 0.000 1.357 6 S CB -0.425 62.773 63.200 -0.003 0.000 0.925 6 S HN 0.455 8.763 8.310 -0.003 0.000 0.642 7 G N 2.735 111.531 108.800 -0.005 0.000 2.495 7 G HA2 0.057 4.012 3.960 -0.009 0.000 0.219 7 G HA3 0.057 4.010 3.960 -0.011 0.000 0.219 7 G C -0.595 174.303 174.900 -0.004 0.000 1.875 7 G CA 0.097 45.192 45.100 -0.007 0.000 0.757 7 G HN -0.010 8.278 8.290 -0.004 0.000 0.682 8 V N 0.237 120.151 119.914 -0.000 0.000 3.130 8 V HA 0.308 4.430 4.120 0.003 0.000 0.310 8 V C -0.730 175.371 176.094 0.011 0.000 1.158 8 V CA -0.551 61.751 62.300 0.005 0.000 1.029 8 V CB 2.322 34.148 31.823 0.005 0.000 1.057 8 V HN -0.353 7.836 8.190 -0.001 0.000 0.436 9 I N 1.884 122.462 120.570 0.012 0.000 3.058 9 I HA -0.118 4.060 4.170 0.012 0.000 0.299 9 I C -0.332 175.801 176.117 0.028 0.000 1.238 9 I CA 0.576 61.885 61.300 0.014 0.000 1.423 9 I CB 0.109 38.114 38.000 0.008 0.000 1.330 9 I HN -0.137 8.078 8.210 0.009 0.000 0.589 10 L N 6.316 127.556 121.223 0.029 0.000 2.257 10 L HA 0.211 4.594 4.340 0.071 0.000 0.290 10 L C -0.256 176.639 176.870 0.041 0.000 1.044 10 L CA -0.780 54.090 54.840 0.050 0.000 0.810 10 L CB -0.525 41.561 42.059 0.045 0.000 1.193 10 L HN -0.035 8.207 8.230 0.021 0.000 0.425 11 K N 6.383 126.822 120.400 0.066 0.000 2.293 11 K HA -0.177 4.112 4.320 -0.053 0.000 0.248 11 K C 0.205 176.767 176.600 -0.062 0.000 1.094 11 K CA 1.031 57.297 56.287 -0.035 0.000 0.824 11 K CB 0.636 33.057 32.500 -0.132 0.000 1.106 11 K HN 0.350 8.686 8.250 0.143 0.000 0.514 12 E N -1.990 118.110 120.200 -0.167 0.000 2.288 12 E HA -0.046 4.280 4.350 -0.041 0.000 0.200 12 E C 1.930 178.451 176.600 -0.133 0.000 0.880 12 E CA 2.198 58.533 56.400 -0.109 0.000 0.971 12 E CB 0.263 29.904 29.700 -0.098 0.000 0.954 12 E HN 0.285 8.479 8.360 -0.277 0.000 0.489 13 E N -0.135 119.853 120.200 -0.354 0.000 2.401 13 E HA -0.210 4.060 4.350 -0.133 0.000 0.199 13 E C -0.015 176.507 176.600 -0.130 0.000 1.023 13 E CA 2.305 58.483 56.400 -0.370 0.000 0.859 13 E CB -0.664 28.614 29.700 -0.702 0.000 0.780 13 E HN 0.396 8.459 8.360 -0.495 0.000 0.523 14 F N -3.963 115.962 119.950 -0.042 0.000 2.668 14 F HA 0.156 4.679 4.527 -0.005 0.000 0.301 14 F C 0.287 176.097 175.800 0.016 0.000 1.106 14 F CA -3.062 54.920 58.000 -0.029 0.000 1.289 14 F CB -0.780 38.169 39.000 -0.084 0.000 1.006 14 F HN -0.606 7.493 8.300 -0.239 0.057 0.535 15 R N 1.451 122.052 120.500 0.169 0.000 4.902 15 R HA -0.036 4.371 4.340 0.112 0.000 0.201 15 R C -0.583 175.793 176.300 0.125 0.000 2.020 15 R CA -0.157 56.015 56.100 0.119 0.000 1.674 15 R CB -2.257 28.089 30.300 0.078 0.000 1.349 15 R HN 0.148 8.317 8.270 0.119 0.172 0.813 16 G N -1.474 107.412 108.800 0.143 0.000 2.846 16 G HA2 0.354 4.412 3.960 0.101 0.000 0.299 16 G HA3 0.354 4.417 3.960 0.150 -0.013 0.299 16 G C -2.486 172.475 174.900 0.102 0.000 1.242 16 G CA -0.177 44.998 45.100 0.125 0.000 0.800 16 G HN -0.086 8.214 8.290 0.162 0.087 0.538 17 V N -1.415 118.557 119.914 0.095 0.000 3.126 17 V HA 0.500 4.655 4.120 0.059 0.000 0.314 17 V C -1.700 174.445 176.094 0.084 0.000 1.138 17 V CA -2.432 59.911 62.300 0.071 0.000 1.034 17 V CB 4.144 35.998 31.823 0.052 0.000 1.075 17 V HN -0.367 7.885 8.190 0.104 0.000 0.442 18 I N 2.798 123.406 120.570 0.063 0.000 2.440 18 I HA 0.204 4.606 4.170 0.113 -0.164 0.294 18 I C 0.803 176.956 176.117 0.060 0.000 0.995 18 I CA -1.612 59.734 61.300 0.076 0.000 1.306 18 I CB 0.607 38.640 38.000 0.055 0.000 1.407 18 I HN 0.033 8.268 8.210 0.042 0.000 0.501 19 I N 1.814 122.429 120.570 0.075 0.000 3.971 19 I HA 0.272 4.453 4.170 0.018 0.000 0.303 19 I C -0.728 175.375 176.117 -0.023 0.000 1.233 19 I CA -0.290 61.031 61.300 0.035 0.000 1.346 19 I CB 0.941 38.975 38.000 0.057 0.000 1.273 19 I HN 0.233 8.514 8.210 0.118 0.000 0.448 20 K N 0.977 121.372 120.400 -0.007 0.000 2.562 20 K HA 0.213 4.429 4.320 -0.172 0.000 0.267 20 K C -2.629 173.976 176.600 0.009 0.000 0.938 20 K CA 0.488 56.670 56.287 -0.175 0.000 0.840 20 K CB 2.759 34.932 32.500 -0.545 0.000 1.390 20 K HN -0.856 7.454 8.250 0.099 0.000 0.428 21 Q N 1.649 121.440 119.800 -0.014 0.000 2.379 21 Q HA 0.616 5.387 4.340 0.484 -0.141 0.278 21 Q C -1.011 175.139 176.000 0.249 0.000 1.068 21 Q CA -1.028 54.915 55.803 0.233 0.000 0.816 21 Q CB 4.306 33.137 28.738 0.155 0.000 1.387 21 Q HN 0.095 8.287 8.270 -0.131 0.000 0.413 22 G N 0.054 109.128 108.800 0.457 0.000 2.321 22 G HA2 0.067 4.180 3.960 0.255 0.000 0.296 22 G HA3 0.067 4.283 3.960 0.427 0.000 0.296 22 G C -2.870 172.295 174.900 0.441 0.000 1.287 22 G CA 0.490 45.831 45.100 0.402 0.000 0.846 22 G HN -0.083 8.531 8.290 0.540 0.000 0.508 23 C N 0.904 120.414 119.300 0.349 0.000 2.355 23 C HA 0.643 5.493 4.460 0.352 -0.178 0.332 23 C C -0.406 174.734 174.990 0.250 0.000 1.255 23 C CA -0.549 58.649 59.018 0.300 0.000 1.792 23 C CB 1.535 29.401 27.740 0.211 0.000 2.300 23 C HN 0.285 8.695 8.230 0.301 0.000 0.515 24 L N 2.809 124.145 121.223 0.190 0.000 2.350 24 L HA 0.459 4.915 4.340 -0.021 -0.128 0.260 24 L C -1.658 175.197 176.870 -0.025 0.000 1.015 24 L CA -2.029 52.753 54.840 -0.096 0.000 0.821 24 L CB 5.302 46.939 42.059 -0.703 0.000 1.370 24 L HN 1.133 9.458 8.230 0.351 0.116 0.416 25 L N 0.019 121.226 121.223 -0.028 0.000 2.272 25 L HA 0.346 4.984 4.340 0.218 -0.166 0.284 25 L C -0.625 176.387 176.870 0.236 0.000 1.045 25 L CA -1.727 53.241 54.840 0.214 0.000 0.842 25 L CB -1.617 40.613 42.059 0.286 0.000 1.224 25 L HN 0.064 8.242 8.230 -0.085 0.000 0.430 26 K N 5.000 125.464 120.400 0.107 0.000 2.297 26 K HA 0.094 4.345 4.320 -0.115 0.000 0.286 26 K C -0.485 176.044 176.600 -0.118 0.000 1.053 26 K CA -0.152 56.125 56.287 -0.015 0.000 0.940 26 K CB 1.071 33.618 32.500 0.079 0.000 1.019 26 K HN -0.299 8.059 8.250 0.181 0.000 0.475 27 Q N 4.628 124.237 119.800 -0.317 0.000 2.308 27 Q HA 0.033 3.898 4.340 -0.792 0.000 0.207 27 Q C 0.180 176.038 176.000 -0.236 0.000 1.035 27 Q CA -0.061 55.397 55.803 -0.575 0.000 1.008 27 Q CB 1.655 29.897 28.738 -0.827 0.000 1.168 27 Q HN -0.313 7.818 8.270 -0.233 0.000 0.565 28 G N -2.328 106.320 108.800 -0.252 0.000 2.798 28 G HA2 0.320 4.275 3.960 -0.007 0.000 0.286 28 G HA3 0.320 4.239 3.960 -0.067 0.000 0.286 28 G C -1.012 173.844 174.900 -0.072 0.000 1.389 28 G CA -0.385 44.663 45.100 -0.087 0.000 0.894 28 G HN -0.163 7.893 8.290 -0.388 0.000 0.488 29 H N -0.406 118.615 119.070 -0.083 0.000 2.307 29 H HA -0.173 4.326 4.556 -0.096 0.000 0.303 29 H C 1.513 176.788 175.328 -0.090 0.000 1.073 29 H CA 2.410 58.410 56.048 -0.080 0.000 1.338 29 H CB 0.434 30.168 29.762 -0.048 0.000 1.389 29 H HN 0.053 8.421 8.280 0.146 0.000 0.503 30 R N 0.211 120.755 120.500 0.073 0.000 2.154 30 R HA -0.244 4.113 4.340 0.030 0.000 0.248 30 R C 0.429 176.656 176.300 -0.121 0.000 1.155 30 R CA 1.148 57.248 56.100 0.000 0.000 0.979 30 R CB -0.370 29.957 30.300 0.044 0.000 0.869 30 R HN 0.107 8.486 8.270 0.181 0.000 0.452 31 R N -3.272 117.136 120.500 -0.154 0.000 3.261 31 R HA -0.298 4.038 4.340 -0.261 -0.153 0.257 31 R C -1.656 174.573 176.300 -0.117 0.000 1.014 31 R CA 0.285 56.269 56.100 -0.193 0.000 0.681 31 R CB -1.110 29.062 30.300 -0.214 0.000 1.155 31 R HN 0.023 8.095 8.270 -0.137 0.115 0.424 32 K N 0.312 120.660 120.400 -0.086 0.000 2.484 32 K HA 0.179 4.489 4.320 -0.017 0.000 0.226 32 K C -1.284 175.320 176.600 0.006 0.000 1.031 32 K CA -0.838 55.434 56.287 -0.027 0.000 1.026 32 K CB -0.688 31.806 32.500 -0.009 0.000 1.412 32 K HN 0.006 8.198 8.250 -0.097 0.000 0.492 33 N N 1.492 120.227 118.700 0.059 0.000 5.739 33 N HA -0.361 4.572 4.740 0.322 0.000 0.380 33 N C -1.189 174.436 175.510 0.191 0.000 1.066 33 N CA 1.386 54.554 53.050 0.196 0.000 2.435 33 N CB -0.260 38.312 38.487 0.143 0.000 0.610 33 N HN 0.064 8.478 8.380 0.057 0.000 0.684 34 W N -1.383 119.911 121.300 -0.009 0.000 2.353 34 W HA 0.172 4.829 4.660 -0.005 0.000 0.377 34 W C 0.330 176.857 176.519 0.014 0.000 1.375 34 W CA -1.089 56.253 57.345 -0.005 0.000 1.503 34 W CB 0.969 30.418 29.460 -0.020 0.000 1.345 34 W HN 0.162 8.705 8.180 0.605 0.000 0.683 35 K N 0.383 120.943 120.400 0.267 0.000 2.601 35 K HA 0.273 4.691 4.320 0.164 0.000 0.249 35 K C -1.222 175.494 176.600 0.193 0.000 0.966 35 K CA -0.712 55.684 56.287 0.181 0.000 0.827 35 K CB 2.942 35.519 32.500 0.129 0.000 1.178 35 K HN 0.242 8.670 8.250 0.297 0.000 0.437 36 V N 5.344 125.358 119.914 0.167 0.000 2.694 36 V HA -0.255 4.093 4.120 0.176 -0.123 0.306 36 V C 0.030 176.247 176.094 0.204 0.000 1.054 36 V CA 1.449 63.851 62.300 0.170 0.000 1.161 36 V CB 0.277 32.178 31.823 0.130 0.000 0.916 36 V HN 0.403 8.679 8.190 0.144 0.000 0.490 37 R N 3.856 124.519 120.500 0.272 0.000 2.604 37 R HA 0.296 4.786 4.340 0.250 0.000 0.270 37 R C -2.276 174.273 176.300 0.415 0.000 1.052 37 R CA -1.087 55.209 56.100 0.327 0.000 0.902 37 R CB 4.902 35.425 30.300 0.372 0.000 1.233 37 R HN 0.338 8.775 8.270 0.278 0.000 0.455 38 K N 4.940 125.541 120.400 0.336 0.000 2.228 38 K HA 0.204 4.920 4.320 0.370 -0.174 0.284 38 K C -1.377 175.467 176.600 0.406 0.000 1.088 38 K CA 0.068 56.570 56.287 0.359 0.000 0.941 38 K CB 0.326 32.988 32.500 0.270 0.000 1.158 38 K HN 0.185 8.603 8.250 0.280 0.000 0.438 39 F N 7.039 127.132 119.950 0.238 0.000 2.413 39 F HA 0.138 4.927 4.527 0.225 -0.126 0.359 39 F C -0.409 175.581 175.800 0.317 0.000 1.122 39 F CA 0.050 58.157 58.000 0.177 0.000 1.160 39 F CB 0.690 39.615 39.000 -0.125 0.000 1.146 39 F HN 0.042 8.737 8.300 0.659 0.000 0.514 40 I N 4.250 125.072 120.570 0.419 0.000 2.354 40 I HA 0.145 4.630 4.170 0.526 0.000 0.292 40 I C -2.020 174.356 176.117 0.431 0.000 0.989 40 I CA -0.923 60.647 61.300 0.450 0.000 1.188 40 I CB 2.328 40.560 38.000 0.386 0.000 1.342 40 I HN 1.314 9.583 8.210 0.301 0.122 0.457 41 L N 7.636 129.152 121.223 0.489 0.000 2.317 41 L HA 0.587 5.287 4.340 0.391 -0.125 0.281 41 L C -2.411 174.647 176.870 0.314 0.000 1.024 41 L CA -1.471 53.626 54.840 0.428 0.000 0.810 41 L CB 3.262 45.661 42.059 0.567 0.000 1.240 41 L HN 0.314 8.867 8.230 0.538 0.000 0.427 42 R N 3.133 123.814 120.500 0.302 0.000 2.514 42 R HA 0.725 5.317 4.340 0.200 -0.132 0.296 42 R C -1.961 174.476 176.300 0.228 0.000 1.012 42 R CA -2.195 54.055 56.100 0.250 0.000 0.897 42 R CB 2.519 32.985 30.300 0.277 0.000 1.184 42 R HN 0.902 9.374 8.270 0.336 0.000 0.440 43 E N 3.206 123.504 120.200 0.165 0.000 2.204 43 E HA 0.136 4.605 4.350 0.130 -0.041 0.276 43 E C -1.053 175.618 176.600 0.119 0.000 0.974 43 E CA -1.061 55.415 56.400 0.127 0.000 0.815 43 E CB 1.631 31.386 29.700 0.091 0.000 1.119 43 E HN -0.298 8.148 8.360 0.143 0.000 0.393 44 D N 0.106 120.569 120.400 0.105 0.000 3.357 44 D HA -0.215 4.477 4.640 0.086 0.000 0.238 44 D C -1.994 174.386 176.300 0.133 0.000 1.126 44 D CA -0.198 53.861 54.000 0.098 0.000 0.984 44 D CB 0.121 40.964 40.800 0.072 0.000 0.925 44 D HN 0.422 8.901 8.370 0.088 -0.057 0.414 45 P HA 0.056 4.554 4.420 0.130 0.000 0.274 45 P C -1.762 175.650 177.300 0.187 0.000 1.256 45 P CA -1.331 61.885 63.100 0.195 0.000 0.795 45 P CB 1.103 32.993 31.700 0.316 0.000 1.038 46 A N -0.777 122.076 122.820 0.055 0.000 2.478 46 A HA 0.357 4.936 4.320 0.109 -0.194 0.327 46 A C -1.918 175.607 177.584 -0.098 0.000 1.431 46 A CA -0.882 51.163 52.037 0.013 0.000 1.014 46 A CB 0.504 19.474 19.000 -0.050 0.000 1.143 46 A HN 0.131 8.268 8.150 -0.022 0.000 0.532 47 Y N 1.170 121.599 120.300 0.214 0.000 2.597 47 Y HA 0.633 5.447 4.550 0.183 -0.155 0.340 47 Y C -2.315 173.711 175.900 0.211 0.000 1.097 47 Y CA -1.292 56.934 58.100 0.210 0.000 1.037 47 Y CB 5.608 44.227 38.460 0.264 0.000 1.305 47 Y HN 0.899 9.387 8.280 0.346 0.000 0.463 48 L N 1.306 122.719 121.223 0.318 0.000 2.342 48 L HA 0.730 5.398 4.340 0.303 -0.146 0.276 48 L C -1.930 174.950 176.870 0.017 0.000 0.997 48 L CA -1.151 53.819 54.840 0.217 0.000 0.838 48 L CB 1.751 43.925 42.059 0.191 0.000 1.224 48 L HN 0.338 8.748 8.230 0.301 0.000 0.416 49 H N 8.499 127.608 119.070 0.066 0.000 2.472 49 H HA 0.436 4.943 4.556 -0.287 -0.124 0.338 49 H C -1.125 173.977 175.328 -0.376 0.000 1.133 49 H CA -0.883 55.031 56.048 -0.224 0.000 1.216 49 H CB 3.389 33.020 29.762 -0.219 0.000 1.497 49 H HN 0.957 9.448 8.280 0.351 0.000 0.500 50 Y N -0.587 119.299 120.300 -0.689 0.000 2.346 50 Y HA 0.915 5.442 4.550 -0.448 -0.246 0.332 50 Y C -2.208 173.348 175.900 -0.573 0.000 0.985 50 Y CA -3.113 54.545 58.100 -0.736 0.000 1.112 50 Y CB 0.924 38.576 38.460 -1.346 0.000 1.170 50 Y HN -0.127 7.379 8.280 -1.291 0.000 0.447 51 Y N 1.555 121.800 120.300 -0.091 0.000 2.618 51 Y HA 0.231 4.701 4.550 -0.134 0.000 0.326 51 Y C -0.655 175.263 175.900 0.029 0.000 1.168 51 Y CA -1.315 56.745 58.100 -0.066 0.000 1.269 51 Y CB 2.635 41.061 38.460 -0.056 0.000 1.388 51 Y HN 0.449 8.953 8.280 0.373 0.000 0.528 52 D N -1.938 118.580 120.400 0.196 0.000 2.256 52 D HA 0.173 4.906 4.640 0.155 0.000 0.250 52 D C -1.042 175.338 176.300 0.133 0.000 1.093 52 D CA -3.131 50.957 54.000 0.146 0.000 0.882 52 D CB 1.886 42.748 40.800 0.103 0.000 1.185 52 D HN 0.256 8.743 8.370 0.194 0.000 0.437 53 P HA -0.089 4.390 4.420 0.099 0.000 0.219 53 P C -0.071 177.272 177.300 0.071 0.000 1.154 53 P CA 0.830 63.990 63.100 0.101 0.000 0.826 53 P CB 0.774 32.541 31.700 0.111 0.000 0.795 54 A N -2.580 120.282 122.820 0.069 0.000 1.927 54 A HA -0.275 4.074 4.320 0.047 0.000 0.220 54 A C 0.757 178.366 177.584 0.041 0.000 1.185 54 A CA 1.857 53.925 52.037 0.052 0.000 0.639 54 A CB 0.219 19.250 19.000 0.051 0.000 0.820 54 A HN -0.443 7.931 8.150 0.079 -0.176 0.451 55 G N -3.361 105.466 108.800 0.045 0.000 2.440 55 G HA2 -0.126 3.846 3.960 0.020 0.000 0.114 55 G HA3 -0.126 3.849 3.960 0.024 0.000 0.114 55 G C -1.880 173.042 174.900 0.036 0.000 0.940 55 G CA -0.141 44.977 45.100 0.030 0.000 1.305 55 G HN -0.025 8.625 8.290 0.058 -0.325 0.525 56 A N -0.271 122.571 122.820 0.037 0.000 6.647 56 A HA -0.158 4.184 4.320 0.037 0.000 0.236 56 A C -1.194 176.410 177.584 0.034 0.000 2.220 56 A CA 0.477 52.541 52.037 0.045 0.000 0.695 56 A CB 0.093 19.137 19.000 0.073 0.000 0.942 56 A HN -0.200 7.969 8.150 0.031 0.000 0.371 57 E N -1.617 118.612 120.200 0.048 0.000 3.454 57 E HA -0.011 4.337 4.350 -0.004 0.000 0.208 57 E C -0.822 175.828 176.600 0.084 0.000 1.153 57 E CA -0.442 55.976 56.400 0.031 0.000 1.553 57 E CB 0.782 30.493 29.700 0.017 0.000 1.423 57 E HN 0.081 8.479 8.360 0.062 0.000 0.662 58 D N 0.128 120.593 120.400 0.109 0.000 2.340 58 D HA 0.302 5.064 4.640 0.205 0.000 0.251 58 D C -2.425 173.973 176.300 0.163 0.000 1.080 58 D CA -1.840 52.252 54.000 0.153 0.000 0.971 58 D CB 0.857 41.698 40.800 0.069 0.000 1.137 58 D HN -0.241 8.172 8.370 0.071 0.000 0.475 59 P HA 0.141 4.032 4.420 -0.882 0.000 0.281 59 P C -0.219 176.779 177.300 -0.502 0.000 1.252 59 P CA -0.498 62.208 63.100 -0.657 0.000 0.778 59 P CB 1.090 32.242 31.700 -0.914 0.000 0.895 60 L N 1.074 121.920 121.223 -0.630 0.000 2.189 60 L HA -0.291 3.915 4.340 -0.223 0.000 0.214 60 L C 0.836 177.372 176.870 -0.557 0.000 1.097 60 L CA 2.439 57.005 54.840 -0.456 0.000 0.764 60 L CB -0.037 41.889 42.059 -0.222 0.000 0.900 60 L HN 0.078 7.902 8.230 -0.678 0.000 0.436 61 G N -6.573 101.582 108.800 -1.075 0.000 2.450 61 G HA2 0.129 3.883 3.960 -0.343 0.000 0.273 61 G HA3 0.129 3.897 3.960 -0.320 0.000 0.273 61 G C -2.991 171.470 174.900 -0.733 0.000 1.221 61 G CA 0.154 44.867 45.100 -0.644 0.000 0.900 61 G HN -0.883 6.462 8.290 -1.535 0.024 0.483 62 A N -1.304 121.288 122.820 -0.380 0.000 2.605 62 A HA 0.636 4.764 4.320 -0.664 -0.207 0.294 62 A C -2.029 175.480 177.584 -0.125 0.000 1.062 62 A CA -0.596 51.097 52.037 -0.574 0.000 0.682 62 A CB 3.078 21.350 19.000 -1.213 0.000 1.278 62 A HN 0.022 8.097 8.150 -0.125 0.000 0.410 63 I N 0.583 121.146 120.570 -0.012 0.000 2.382 63 I HA 0.228 4.498 4.170 0.166 0.000 0.286 63 I C -1.209 175.113 176.117 0.343 0.000 1.002 63 I CA -1.043 60.346 61.300 0.150 0.000 1.135 63 I CB 2.585 40.620 38.000 0.058 0.000 1.288 63 I HN 0.497 8.547 8.210 -0.067 0.120 0.448 64 H N 8.020 127.232 119.070 0.236 0.000 2.848 64 H HA -0.117 4.315 4.556 -0.207 0.000 0.341 64 H C -0.367 174.902 175.328 -0.100 0.000 1.060 64 H CA 0.909 56.983 56.048 0.043 0.000 1.444 64 H CB 0.813 30.640 29.762 0.108 0.000 1.446 64 H HN 0.571 9.090 8.280 0.397 0.000 0.583 65 L N 2.929 124.019 121.223 -0.222 0.000 3.135 65 L HA 0.374 4.643 4.340 -0.117 0.000 0.279 65 L C 0.676 177.353 176.870 -0.322 0.000 1.200 65 L CA -0.998 53.726 54.840 -0.193 0.000 1.016 65 L CB 0.173 42.188 42.059 -0.073 0.000 1.391 65 L HN -0.031 7.954 8.230 -0.409 0.000 0.588 66 R N 0.635 120.742 120.500 -0.656 0.000 2.185 66 R HA -0.338 3.785 4.340 -0.362 0.000 0.247 66 R C -0.009 176.102 176.300 -0.316 0.000 1.159 66 R CA 2.651 58.418 56.100 -0.555 0.000 0.988 66 R CB -0.258 29.512 30.300 -0.884 0.000 0.871 66 R HN -0.727 6.820 8.270 -1.124 0.049 0.458 67 G N -3.575 105.052 108.800 -0.288 0.000 5.648 67 G HA2 0.132 4.015 3.960 -0.129 0.000 0.192 67 G HA3 0.132 4.001 3.960 -0.152 0.000 0.192 67 G C -1.148 173.677 174.900 -0.125 0.000 0.694 67 G CA -0.982 44.019 45.100 -0.165 0.000 0.654 67 G HN -0.167 7.885 8.290 -0.343 0.033 0.324 68 C N 0.573 119.803 119.300 -0.117 0.000 2.633 68 C HA 0.518 4.964 4.460 -0.076 -0.031 0.345 68 C C -0.671 174.288 174.990 -0.052 0.000 1.384 68 C CA -0.005 58.971 59.018 -0.070 0.000 2.418 68 C CB 1.951 29.672 27.740 -0.031 0.000 2.425 68 C HN -0.647 7.380 8.230 -0.139 0.119 0.705 69 V N -0.721 119.167 119.914 -0.043 0.000 2.876 69 V HA 0.227 4.332 4.120 -0.026 0.000 0.312 69 V C -1.534 174.552 176.094 -0.013 0.000 1.085 69 V CA -1.946 60.335 62.300 -0.032 0.000 0.945 69 V CB 3.333 35.131 31.823 -0.042 0.000 1.017 69 V HN 0.939 8.968 8.190 -0.047 0.133 0.428 70 V N 4.812 124.725 119.914 -0.003 0.000 2.513 70 V HA 0.279 4.415 4.120 0.026 0.000 0.299 70 V C -0.489 175.614 176.094 0.015 0.000 1.035 70 V CA -1.341 60.966 62.300 0.011 0.000 0.889 70 V CB 2.119 33.943 31.823 0.003 0.000 0.988 70 V HN 0.261 8.447 8.190 -0.006 0.000 0.440 71 T N 7.690 122.265 114.554 0.035 0.000 2.840 71 T HA 0.292 4.662 4.350 0.034 0.000 0.317 71 T C -1.885 172.865 174.700 0.083 0.000 1.401 71 T CA -1.473 60.652 62.100 0.042 0.000 1.028 71 T CB 1.516 70.401 68.868 0.029 0.000 1.317 71 T HN 0.441 8.716 8.240 0.058 0.000 0.495 72 S N 3.613 119.364 115.700 0.084 0.000 2.654 72 S HA 0.224 4.806 4.470 0.187 0.000 0.283 72 S C -0.677 173.996 174.600 0.121 0.000 1.180 72 S CA -0.966 57.309 58.200 0.125 0.000 1.021 72 S CB 1.138 64.399 63.200 0.101 0.000 1.018 72 S HN 0.124 8.472 8.310 0.064 0.000 0.532 73 V N -0.695 119.314 119.914 0.159 0.000 3.438 73 V HA 0.351 4.569 4.120 0.163 0.000 0.298 73 V C -0.245 175.931 176.094 0.137 0.000 1.148 73 V CA -2.351 60.054 62.300 0.175 0.000 0.994 73 V CB 0.301 32.286 31.823 0.271 0.000 1.236 73 V HN 0.016 8.321 8.190 0.191 0.000 0.455 74 E N -0.152 120.126 120.200 0.130 0.000 2.057 74 E HA -0.026 4.371 4.350 0.078 0.000 0.190 74 E C 0.037 176.686 176.600 0.081 0.000 0.969 74 E CA 0.861 57.314 56.400 0.089 0.000 0.812 74 E CB 0.259 30.000 29.700 0.069 0.000 0.777 74 E HN 0.036 8.489 8.360 0.156 0.000 0.455 75 S N -0.896 114.858 115.700 0.089 0.000 3.267 75 S HA -0.261 4.249 4.470 0.066 0.000 0.389 75 S C -0.018 174.609 174.600 0.045 0.000 0.863 75 S CA 0.014 58.257 58.200 0.071 0.000 1.354 75 S CB -0.002 63.248 63.200 0.083 0.000 1.008 75 S HN 0.059 8.432 8.310 0.105 0.000 0.602 76 N N 3.570 122.290 118.700 0.032 0.000 2.023 76 N HA -0.204 4.550 4.740 0.024 0.000 0.200 76 N C 0.484 176.004 175.510 0.017 0.000 1.048 76 N CA 1.659 54.722 53.050 0.022 0.000 0.872 76 N CB -0.113 38.381 38.487 0.013 0.000 1.070 76 N HN 0.219 8.618 8.380 0.031 0.000 0.441 77 S N -2.983 112.722 115.700 0.009 0.000 3.416 77 S HA -0.301 4.165 4.470 -0.006 0.000 0.534 77 S C -1.699 172.902 174.600 0.002 0.000 0.664 77 S CA 1.161 59.362 58.200 0.001 0.000 1.377 77 S CB -0.504 62.698 63.200 0.004 0.000 1.037 77 S HN 0.167 8.481 8.310 0.008 0.000 0.845 78 N N 4.049 122.748 118.700 -0.002 0.000 2.710 78 N HA 0.094 4.833 4.740 -0.001 0.000 0.257 78 N C 0.070 175.577 175.510 -0.004 0.000 1.140 78 N CA -0.141 52.908 53.050 -0.002 0.000 0.953 78 N CB 1.377 39.864 38.487 0.001 0.000 1.664 78 N HN -0.304 8.073 8.380 -0.005 0.000 0.497 79 G N 3.958 112.756 108.800 -0.004 0.000 3.050 79 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.234 79 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.234 79 G C -1.127 173.768 174.900 -0.007 0.000 1.521 79 G CA -0.151 44.946 45.100 -0.005 0.000 1.090 79 G HN 0.280 8.568 8.290 -0.003 0.000 0.556 80 R N 0.747 121.241 120.500 -0.010 0.000 2.752 80 R HA 0.158 4.491 4.340 -0.012 0.000 0.271 80 R C 0.463 176.753 176.300 -0.016 0.000 1.026 80 R CA -0.652 55.441 56.100 -0.012 0.000 0.901 80 R CB 1.422 31.717 30.300 -0.009 0.000 1.243 80 R HN 0.002 8.266 8.270 -0.010 0.000 0.463 81 K N -0.529 119.859 120.400 -0.019 0.000 8.679 81 K HA -0.415 3.890 4.320 -0.025 0.000 0.496 81 K C -0.938 175.640 176.600 -0.037 0.000 0.364 81 K CA 1.475 57.747 56.287 -0.025 0.000 1.960 81 K CB -0.606 31.881 32.500 -0.022 0.000 0.676 81 K HN 0.589 8.828 8.250 -0.017 0.000 0.974 82 S N -0.759 114.919 115.700 -0.036 0.000 3.590 82 S HA -0.198 4.250 4.470 -0.037 0.000 0.527 82 S C 0.355 174.910 174.600 -0.075 0.000 0.745 82 S CA 0.419 58.591 58.200 -0.047 0.000 1.392 82 S CB 0.021 63.193 63.200 -0.048 0.000 0.906 82 S HN 0.096 8.325 8.310 -0.027 0.064 0.760 83 E N 2.911 123.072 120.200 -0.064 0.000 2.065 83 E HA -0.336 3.966 4.350 -0.081 0.000 0.201 83 E C -0.339 176.150 176.600 -0.184 0.000 1.016 83 E CA 2.072 58.422 56.400 -0.085 0.000 0.818 83 E CB 0.582 30.264 29.700 -0.031 0.000 0.749 83 E HN 0.477 8.812 8.360 -0.042 0.000 0.453 84 E N -2.252 117.846 120.200 -0.170 0.000 2.263 84 E HA 0.171 4.246 4.350 -0.458 0.000 0.268 84 E C -1.835 174.662 176.600 -0.170 0.000 0.884 84 E CA -0.360 55.861 56.400 -0.298 0.000 0.766 84 E CB 1.341 30.867 29.700 -0.291 0.000 1.196 84 E HN -0.256 8.048 8.360 -0.095 0.000 0.416 85 E N 2.721 122.808 120.200 -0.187 0.000 2.317 85 E HA 0.183 4.505 4.350 -0.048 0.000 0.270 85 E C -1.395 175.170 176.600 -0.058 0.000 0.885 85 E CA -1.293 55.056 56.400 -0.085 0.000 0.760 85 E CB 2.858 32.521 29.700 -0.062 0.000 1.227 85 E HN 0.269 8.469 8.360 -0.266 0.000 0.434 86 N N -1.275 117.436 118.700 0.018 0.000 2.482 86 N HA -0.294 4.516 4.740 0.116 0.000 0.288 86 N C -1.953 173.623 175.510 0.110 0.000 1.319 86 N CA 1.276 54.380 53.050 0.089 0.000 0.671 86 N CB -0.731 37.812 38.487 0.094 0.000 0.911 86 N HN 0.478 8.875 8.380 0.028 0.000 0.531 87 L N -4.015 117.298 121.223 0.150 0.000 2.277 87 L HA 0.961 5.401 4.340 -0.129 -0.178 0.254 87 L C -0.702 176.305 176.870 0.229 0.000 1.044 87 L CA -1.324 53.560 54.840 0.072 0.000 0.842 87 L CB 3.158 45.300 42.059 0.138 0.000 1.422 87 L HN -0.542 7.787 8.230 0.165 0.000 0.422 88 F N -5.660 114.361 119.950 0.119 0.000 2.708 88 F HA 0.365 4.920 4.527 0.046 0.000 0.309 88 F C -2.810 172.925 175.800 -0.109 0.000 1.120 88 F CA -0.891 57.126 58.000 0.028 0.000 0.978 88 F CB 2.405 41.416 39.000 0.020 0.000 1.283 88 F HN -0.201 7.764 8.300 -0.558 0.000 0.439 89 E N 1.257 121.432 120.200 -0.043 0.000 2.216 89 E HA 0.645 4.879 4.350 -0.581 -0.232 0.279 89 E C -1.809 174.764 176.600 -0.046 0.000 0.997 89 E CA -2.329 53.872 56.400 -0.332 0.000 0.817 89 E CB 3.347 32.725 29.700 -0.538 0.000 1.096 89 E HN -0.039 8.350 8.360 0.049 0.000 0.393 90 I N 6.045 126.592 120.570 -0.039 0.000 2.466 90 I HA 0.304 4.629 4.170 0.035 -0.134 0.279 90 I C -0.582 175.520 176.117 -0.025 0.000 1.033 90 I CA -1.214 60.113 61.300 0.044 0.000 1.123 90 I CB 1.195 39.285 38.000 0.150 0.000 1.237 90 I HN -0.190 7.955 8.210 -0.108 0.000 0.460 91 I N 7.862 128.367 120.570 -0.108 0.000 2.529 91 I HA 0.500 4.689 4.170 -0.401 -0.260 0.284 91 I C 0.520 176.562 176.117 -0.125 0.000 1.082 91 I CA -0.250 60.903 61.300 -0.245 0.000 1.406 91 I CB 0.792 38.611 38.000 -0.302 0.000 1.405 91 I HN 0.060 8.223 8.210 -0.078 0.000 0.548 92 T N 3.537 118.012 114.554 -0.131 0.000 2.892 92 T HA 0.469 4.809 4.350 -0.017 0.000 0.280 92 T C 1.121 175.778 174.700 -0.072 0.000 1.004 92 T CA -2.422 59.656 62.100 -0.037 0.000 0.950 92 T CB 1.980 70.891 68.868 0.071 0.000 1.309 92 T HN 0.020 8.122 8.240 -0.230 0.000 0.592 93 A N -0.444 122.349 122.820 -0.045 0.000 2.119 93 A HA -0.126 4.148 4.320 -0.077 0.000 0.217 93 A C -0.006 177.561 177.584 -0.028 0.000 1.153 93 A CA 1.917 53.919 52.037 -0.057 0.000 0.692 93 A CB -0.453 18.496 19.000 -0.084 0.000 0.799 93 A HN 0.631 8.773 8.150 -0.013 0.000 0.458 94 D N -2.411 117.981 120.400 -0.013 0.000 2.339 94 D HA 0.051 4.691 4.640 -0.000 0.000 0.217 94 D C -0.739 175.526 176.300 -0.057 0.000 1.050 94 D CA -0.121 53.873 54.000 -0.011 0.000 0.856 94 D CB 0.106 40.918 40.800 0.020 0.000 0.922 94 D HN -0.464 7.870 8.370 0.001 0.036 0.518 95 E N -7.570 112.558 120.200 -0.120 0.000 4.129 95 E HA -0.462 3.791 4.350 -0.264 -0.061 0.354 95 E C -0.651 175.702 176.600 -0.411 0.000 0.673 95 E CA 1.590 57.859 56.400 -0.218 0.000 1.347 95 E CB -2.438 27.215 29.700 -0.077 0.000 1.722 95 E HN -0.229 7.856 8.360 -0.115 0.206 0.410 96 V N 0.703 120.447 119.914 -0.283 0.000 2.694 96 V HA -0.225 3.773 4.120 -0.203 0.000 0.306 96 V C -0.390 175.336 176.094 -0.614 0.000 1.054 96 V CA 1.545 63.630 62.300 -0.359 0.000 1.161 96 V CB 0.677 32.321 31.823 -0.300 0.000 0.916 96 V HN -0.619 7.396 8.190 -0.168 0.075 0.490 97 H N 4.894 123.672 119.070 -0.486 0.000 2.457 97 H HA 0.280 4.631 4.556 -0.341 0.000 0.335 97 H C -1.104 173.857 175.328 -0.611 0.000 1.115 97 H CA -1.054 54.736 56.048 -0.430 0.000 1.219 97 H CB 1.944 31.565 29.762 -0.234 0.000 1.471 97 H HN -0.032 8.166 8.280 -0.136 0.000 0.491 98 Y N 0.449 120.679 120.300 -0.118 0.000 2.386 98 Y HA 0.087 4.645 4.550 0.014 0.000 0.334 98 Y C -1.590 174.128 175.900 -0.303 0.000 1.002 98 Y CA -1.635 56.398 58.100 -0.111 0.000 1.068 98 Y CB 3.366 41.779 38.460 -0.078 0.000 1.203 98 Y HN 0.277 8.455 8.280 -0.170 0.000 0.443 99 F N 3.508 123.428 119.950 -0.049 0.000 2.334 99 F HA 0.377 5.010 4.527 -0.187 -0.218 0.367 99 F C -0.805 174.831 175.800 -0.273 0.000 1.115 99 F CA -0.785 57.106 58.000 -0.182 0.000 1.116 99 F CB 0.637 39.528 39.000 -0.181 0.000 1.230 99 F HN 0.381 8.898 8.300 0.362 0.000 0.484 100 L N 1.285 122.210 121.223 -0.496 0.000 2.376 100 L HA 0.726 5.205 4.340 -0.218 -0.270 0.267 100 L C -0.338 176.220 176.870 -0.520 0.000 1.035 100 L CA -2.609 51.869 54.840 -0.603 0.000 0.800 100 L CB 2.491 43.981 42.059 -0.947 0.000 1.290 100 L HN -0.011 7.681 8.230 -0.897 0.000 0.462 101 Q N -1.975 117.659 119.800 -0.277 0.000 2.285 101 Q HA 0.591 5.046 4.340 -0.169 -0.216 0.269 101 Q C -1.682 174.323 176.000 0.008 0.000 1.030 101 Q CA -1.475 54.231 55.803 -0.163 0.000 0.788 101 Q CB 3.667 32.206 28.738 -0.333 0.000 1.266 101 Q HN 0.093 8.219 8.270 -0.240 0.000 0.438 102 A N 5.658 128.582 122.820 0.172 0.000 2.303 102 A HA 0.298 4.788 4.320 0.282 0.000 0.317 102 A C -1.307 176.352 177.584 0.126 0.000 1.149 102 A CA -0.851 51.340 52.037 0.257 0.000 0.822 102 A CB 1.277 20.518 19.000 0.402 0.000 1.131 102 A HN 0.161 8.427 8.150 0.194 0.000 0.493 103 A N 1.577 124.470 122.820 0.122 0.000 1.835 103 A HA -0.191 4.146 4.320 0.028 0.000 0.215 103 A C 0.726 178.341 177.584 0.052 0.000 1.199 103 A CA 2.042 54.117 52.037 0.064 0.000 0.615 103 A CB -0.159 18.883 19.000 0.069 0.000 0.838 103 A HN 0.401 8.653 8.150 0.170 0.000 0.444 104 T N -4.914 109.679 114.554 0.064 0.000 2.902 104 T HA 0.248 4.617 4.350 0.032 0.000 0.280 104 T C -1.276 173.459 174.700 0.059 0.000 0.992 104 T CA -3.512 58.615 62.100 0.045 0.000 1.015 104 T CB 0.906 69.791 68.868 0.029 0.000 1.044 104 T HN -0.550 7.738 8.240 0.079 0.000 0.520 105 P HA 0.134 4.736 4.420 0.066 -0.143 0.241 105 P C 0.862 178.186 177.300 0.039 0.000 1.191 105 P CA 1.430 64.558 63.100 0.047 0.000 0.771 105 P CB 0.128 31.847 31.700 0.032 0.000 0.929 106 K N -1.716 118.699 120.400 0.025 0.000 2.242 106 K HA -0.049 4.271 4.320 0.001 0.000 0.200 106 K C 1.622 178.218 176.600 -0.007 0.000 1.050 106 K CA 2.169 58.458 56.287 0.002 0.000 0.981 106 K CB -0.133 32.360 32.500 -0.012 0.000 0.795 106 K HN 0.091 8.300 8.250 0.024 0.056 0.477 107 E N 0.829 121.040 120.200 0.018 0.000 2.047 107 E HA -0.386 3.906 4.350 -0.096 0.000 0.191 107 E C 1.490 178.154 176.600 0.106 0.000 0.987 107 E CA 3.525 59.936 56.400 0.018 0.000 0.799 107 E CB -0.202 29.553 29.700 0.092 0.000 0.752 107 E HN -0.597 7.690 8.360 0.037 0.095 0.449 108 R N -1.872 118.724 120.500 0.160 0.000 2.113 108 R HA -0.343 4.166 4.340 0.281 0.000 0.244 108 R C 2.029 178.296 176.300 -0.055 0.000 1.142 108 R CA 3.668 59.861 56.100 0.155 0.000 0.953 108 R CB -0.254 30.180 30.300 0.223 0.000 0.860 108 R HN -0.621 7.739 8.270 0.150 0.000 0.438 109 T N 1.112 115.656 114.554 -0.016 0.000 2.732 109 T HA -0.254 4.056 4.350 -0.068 0.000 0.261 109 T C 1.850 176.509 174.700 -0.068 0.000 1.040 109 T CA 4.359 66.430 62.100 -0.048 0.000 1.145 109 T CB -0.377 68.480 68.868 -0.019 0.000 0.866 109 T HN -0.561 7.690 8.240 0.017 0.000 0.427 110 E N 1.610 121.768 120.200 -0.071 0.000 2.065 110 E HA -0.450 3.845 4.350 -0.091 0.000 0.201 110 E C 2.135 178.676 176.600 -0.098 0.000 1.016 110 E CA 3.814 60.146 56.400 -0.114 0.000 0.818 110 E CB -0.247 29.343 29.700 -0.184 0.000 0.749 110 E HN -0.105 8.114 8.360 -0.059 0.106 0.453 111 W N -1.001 120.202 121.300 -0.163 0.000 2.298 111 W HA -0.458 4.145 4.660 -0.096 0.000 0.328 111 W C 2.277 178.643 176.519 -0.255 0.000 1.259 111 W CA 2.962 60.182 57.345 -0.207 0.000 1.251 111 W CB -0.018 29.254 29.460 -0.313 0.000 1.161 111 W HN 0.572 8.623 8.180 -0.015 0.120 0.466 112 I N -1.861 118.629 120.570 -0.133 0.000 2.094 112 I HA -0.787 3.271 4.170 -0.188 0.000 0.236 112 I C 1.736 177.837 176.117 -0.026 0.000 1.016 112 I CA 4.789 65.997 61.300 -0.154 0.000 1.294 112 I CB -0.212 37.672 38.000 -0.192 0.000 1.006 112 I HN -0.534 7.507 8.210 -0.280 0.000 0.397 113 K N -1.848 118.535 120.400 -0.028 0.000 2.113 113 K HA -0.515 3.800 4.320 -0.009 0.000 0.208 113 K C 2.408 179.018 176.600 0.016 0.000 1.047 113 K CA 3.555 59.836 56.287 -0.011 0.000 0.928 113 K CB -0.654 31.831 32.500 -0.026 0.000 0.716 113 K HN -0.227 7.993 8.250 -0.050 0.000 0.446 114 A N 0.156 122.998 122.820 0.036 0.000 1.851 114 A HA -0.266 4.069 4.320 0.026 0.000 0.216 114 A C 2.079 179.749 177.584 0.143 0.000 1.195 114 A CA 3.037 55.121 52.037 0.077 0.000 0.622 114 A CB -0.640 18.406 19.000 0.076 0.000 0.831 114 A HN 0.636 8.570 8.150 0.024 0.229 0.444 115 I N -0.994 119.692 120.570 0.194 0.000 2.208 115 I HA -0.681 3.609 4.170 0.200 0.000 0.245 115 I C 1.934 178.102 176.117 0.084 0.000 1.097 115 I CA 4.890 66.286 61.300 0.160 0.000 1.363 115 I CB -0.231 37.852 38.000 0.139 0.000 1.051 115 I HN 0.454 8.691 8.210 0.227 0.109 0.413 116 Q N -0.063 119.768 119.800 0.052 0.000 2.030 116 Q HA -0.390 3.960 4.340 0.017 0.000 0.204 116 Q C 3.032 179.047 176.000 0.024 0.000 0.986 116 Q CA 3.053 58.871 55.803 0.024 0.000 0.843 116 Q CB -0.073 28.670 28.738 0.009 0.000 0.904 116 Q HN 0.425 8.553 8.270 0.047 0.171 0.420 117 M N -0.655 118.964 119.600 0.031 0.000 2.106 117 M HA -0.512 3.978 4.480 0.016 0.000 0.259 117 M C 1.534 177.855 176.300 0.035 0.000 1.068 117 M CA 3.702 59.018 55.300 0.027 0.000 1.100 117 M CB -0.155 32.461 32.600 0.027 0.000 1.351 117 M HN 0.484 8.674 8.290 0.034 0.120 0.404 118 A N -1.684 121.170 122.820 0.056 0.000 1.840 118 A HA -0.268 4.087 4.320 0.058 0.000 0.214 118 A C 2.522 180.122 177.584 0.028 0.000 1.198 118 A CA 2.449 54.523 52.037 0.061 0.000 0.608 118 A CB -0.248 18.815 19.000 0.106 0.000 0.839 118 A HN -0.357 7.757 8.150 0.073 0.080 0.443 119 S N 0.464 116.176 115.700 0.019 0.000 2.407 119 S HA -0.326 4.243 4.470 -0.048 -0.128 0.235 119 S C 2.533 177.116 174.600 -0.027 0.000 1.036 119 S CA 2.765 60.953 58.200 -0.021 0.000 1.013 119 S CB -0.512 62.677 63.200 -0.018 0.000 0.820 119 S HN 0.582 8.802 8.310 0.040 0.114 0.476 120 R N 0.094 120.589 120.500 -0.008 0.000 2.159 120 R HA -0.238 4.093 4.340 -0.016 0.000 0.237 120 R C 0.666 176.960 176.300 -0.011 0.000 1.131 120 R CA 1.019 57.113 56.100 -0.010 0.000 0.982 120 R CB -0.320 29.980 30.300 -0.000 0.000 0.868 120 R HN 0.260 8.317 8.270 0.005 0.215 0.453 121 T N -3.091 111.460 114.554 -0.005 0.000 0.544 121 T HA -0.310 4.052 4.350 0.012 -0.006 0.774 121 T C -0.357 174.345 174.700 0.003 0.000 0.992 121 T CA 1.224 63.324 62.100 -0.000 0.000 4.075 121 T CB -0.846 68.011 68.868 -0.017 0.000 2.302 121 T HN 0.029 8.104 8.240 0.002 0.167 0.398 122 G N -0.909 107.894 108.800 0.006 0.000 4.100 122 G HA2 0.137 4.100 3.960 0.005 0.000 0.294 122 G HA3 0.137 4.104 3.960 0.012 0.000 0.294 122 G C -0.993 173.909 174.900 0.004 0.000 1.040 122 G CA -0.322 44.782 45.100 0.007 0.000 0.829 122 G HN 0.342 8.637 8.290 0.008 0.000 0.505 123 K N -0.279 120.120 120.400 -0.001 0.000 0.937 123 K HA -0.347 3.968 4.320 -0.008 0.000 0.807 123 K C -1.037 175.566 176.600 0.004 0.000 2.012 123 K CA 0.885 57.171 56.287 -0.002 0.000 1.378 123 K CB -0.255 32.244 32.500 -0.002 0.000 2.580 123 K HN -0.441 7.805 8.250 -0.006 0.000 0.292 124 S N -1.258 114.445 115.700 0.004 0.000 3.394 124 S HA -0.186 4.289 4.470 0.008 0.000 0.490 124 S C -0.329 174.280 174.600 0.015 0.000 0.702 124 S CA 1.312 59.517 58.200 0.009 0.000 1.358 124 S CB -0.172 63.035 63.200 0.012 0.000 1.128 124 S HN 0.229 8.539 8.310 0.001 0.000 0.775 125 G N 1.935 110.744 108.800 0.016 0.000 2.500 125 G HA2 0.167 4.147 3.960 0.035 0.000 0.299 125 G HA3 0.167 4.142 3.960 0.026 0.000 0.299 125 G C -3.173 171.746 174.900 0.032 0.000 1.242 125 G CA -0.261 44.855 45.100 0.028 0.000 0.859 125 G HN -0.247 8.051 8.290 0.013 0.000 0.481 126 P HA 0.155 4.605 4.420 0.049 0.000 0.268 126 P C -0.378 176.948 177.300 0.043 0.000 1.541 126 P CA -0.130 63.005 63.100 0.060 0.000 1.093 126 P CB -1.015 30.748 31.700 0.104 0.000 1.551 127 S N 4.376 120.092 115.700 0.025 0.000 2.260 127 S HA -0.410 4.067 4.470 0.011 0.000 0.243 127 S C -0.485 174.112 174.600 -0.005 0.000 1.065 127 S CA 1.566 59.773 58.200 0.012 0.000 2.199 127 S CB -0.602 62.608 63.200 0.017 0.000 1.307 127 S HN 0.264 8.588 8.310 0.024 0.000 0.497 128 S N 1.679 117.367 115.700 -0.020 0.000 3.098 128 S HA -0.377 4.048 4.470 -0.074 0.000 0.805 128 S C -0.193 174.381 174.600 -0.042 0.000 0.883 128 S CA 0.779 58.953 58.200 -0.043 0.000 1.384 128 S CB 0.046 63.229 63.200 -0.028 0.000 1.040 128 S HN 0.014 8.267 8.310 -0.018 0.046 0.525 129 G N 0.000 108.763 108.800 -0.062 0.000 5.446 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 129 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 129 G HN 0.000 8.236 8.290 -0.091 0.000 0.925