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 2p80_1_D DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTP HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK 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 E HA 0.000 4.315 4.350 -0.058 0.000 0.291 1 E C 0.000 176.550 176.600 -0.083 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 2 N N -0.245 118.405 118.700 -0.084 0.000 2.314 2 N HA 0.664 5.546 4.740 -0.119 -0.213 0.304 2 N C -0.525 174.917 175.510 -0.114 0.000 1.073 2 N CA -0.982 52.007 53.050 -0.103 0.000 0.822 2 N CB 1.807 40.241 38.487 -0.089 0.000 1.280 2 N HN 0.129 8.465 8.380 -0.072 0.000 0.489 3 I N 4.598 125.076 120.570 -0.153 0.000 2.447 3 I HA 0.150 4.239 4.170 -0.134 0.000 0.287 3 I C -1.962 174.028 176.117 -0.210 0.000 1.023 3 I CA -0.771 60.429 61.300 -0.168 0.000 1.083 3 I CB 3.855 41.742 38.000 -0.187 0.000 1.245 3 I HN 0.438 8.543 8.210 -0.175 0.000 0.434 4 E N 7.847 127.949 120.200 -0.163 0.000 2.197 4 E HA 0.484 4.907 4.350 -0.165 -0.172 0.281 4 E C -1.151 175.351 176.600 -0.163 0.000 0.995 4 E CA -1.221 55.095 56.400 -0.140 0.000 0.808 4 E CB 1.722 31.394 29.700 -0.046 0.000 1.093 4 E HN 0.286 8.565 8.360 -0.135 0.000 0.394 5 V N 6.122 125.955 119.914 -0.135 0.000 2.604 5 V HA 0.305 4.532 4.120 -0.061 -0.144 0.305 5 V C -1.569 174.715 176.094 0.317 0.000 1.043 5 V CA -1.409 60.875 62.300 -0.027 0.000 0.888 5 V CB 2.838 34.548 31.823 -0.189 0.000 0.995 5 V HN 0.976 9.063 8.190 -0.170 0.000 0.429 6 H N 5.558 124.691 119.070 0.106 0.000 2.499 6 H HA 0.642 5.446 4.556 0.105 -0.185 0.340 6 H C -0.817 174.558 175.328 0.078 0.000 1.148 6 H CA -2.452 53.651 56.048 0.091 0.000 1.215 6 H CB 3.662 33.440 29.762 0.027 0.000 1.529 6 H HN 0.960 9.239 8.280 0.174 0.106 0.510 7 M N 2.021 121.675 119.600 0.089 0.000 2.149 7 M HA 0.397 4.737 4.480 -0.492 -0.155 0.342 7 M C -1.679 174.389 176.300 -0.388 0.000 1.068 7 M CA -0.155 54.968 55.300 -0.295 0.000 0.991 7 M CB 1.244 33.686 32.600 -0.262 0.000 1.596 7 M HN 0.268 8.615 8.290 0.096 0.000 0.439 8 L N 1.567 122.500 121.223 -0.483 0.000 2.371 8 L HA 0.499 4.815 4.340 -0.242 -0.121 0.262 8 L C -0.497 176.158 176.870 -0.358 0.000 1.006 8 L CA -1.224 53.423 54.840 -0.322 0.000 0.818 8 L CB 3.354 45.333 42.059 -0.134 0.000 1.354 8 L HN 0.834 8.750 8.230 -0.523 0.000 0.415 9 N N 0.808 119.422 118.700 -0.143 0.000 2.331 9 N HA 0.120 4.815 4.740 -0.076 0.000 0.180 9 N C 0.217 175.675 175.510 -0.086 0.000 1.019 9 N CA 1.707 54.716 53.050 -0.069 0.000 0.881 9 N CB 1.024 39.517 38.487 0.011 0.000 0.972 9 N HN 0.480 9.204 8.380 -0.077 -0.390 0.435 10 K N -2.913 117.444 120.400 -0.072 0.000 2.543 10 K HA 0.521 4.989 4.320 -0.055 -0.181 0.255 10 K C -1.392 175.184 176.600 -0.040 0.000 0.934 10 K CA -1.332 54.925 56.287 -0.050 0.000 0.810 10 K CB 2.476 34.958 32.500 -0.029 0.000 1.315 10 K HN -0.820 7.364 8.250 -0.071 0.023 0.433 11 G N 2.636 111.418 108.800 -0.030 0.000 2.846 11 G HA2 0.479 4.433 3.960 -0.009 0.000 0.299 11 G HA3 0.479 4.553 3.960 -0.014 -0.123 0.299 11 G C -1.232 173.666 174.900 -0.004 0.000 1.242 11 G CA -0.199 44.893 45.100 -0.014 0.000 0.800 11 G HN 0.491 8.763 8.290 -0.030 0.000 0.538 12 A N -0.126 122.697 122.820 0.005 0.000 1.902 12 A HA -0.181 4.142 4.320 0.005 0.000 0.217 12 A C 2.038 179.627 177.584 0.009 0.000 1.181 12 A CA 2.947 54.989 52.037 0.008 0.000 0.623 12 A CB -0.139 18.869 19.000 0.013 0.000 0.818 12 A HN 0.152 8.628 8.150 0.008 -0.322 0.443 13 E N -4.678 115.530 120.200 0.014 0.000 2.489 13 E HA -0.035 4.324 4.350 0.015 0.000 0.193 13 E C 0.279 176.883 176.600 0.008 0.000 1.057 13 E CA -0.548 55.862 56.400 0.017 0.000 0.866 13 E CB -0.236 29.483 29.700 0.032 0.000 0.916 13 E HN 0.249 8.620 8.360 0.018 0.000 0.500 14 G N -1.764 107.035 108.800 -0.001 0.000 2.265 14 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.246 14 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.246 14 G C -2.482 172.405 174.900 -0.022 0.000 1.299 14 G CA -0.608 44.487 45.100 -0.008 0.000 1.117 14 G HN -0.583 7.539 8.290 -0.003 0.167 0.485 15 A N 1.077 123.880 122.820 -0.028 0.000 2.340 15 A HA 0.458 4.920 4.320 -0.056 -0.176 0.268 15 A C -0.026 177.516 177.584 -0.070 0.000 1.100 15 A CA -1.039 50.968 52.037 -0.050 0.000 0.803 15 A CB 1.113 20.087 19.000 -0.045 0.000 1.043 15 A HN 0.159 8.297 8.150 -0.020 0.000 0.488 16 M N -1.353 118.173 119.600 -0.123 0.000 3.844 16 M HA -0.404 4.062 4.480 -0.250 -0.135 0.160 16 M C -1.748 174.456 176.300 -0.159 0.000 1.495 16 M CA -0.220 54.972 55.300 -0.180 0.000 1.034 16 M CB -2.752 29.754 32.600 -0.157 0.000 1.329 16 M HN 0.523 8.610 8.290 -0.126 0.128 0.375 17 V N -5.964 113.803 119.914 -0.245 0.000 3.078 17 V HA 0.516 4.603 4.120 -0.055 0.000 0.311 17 V C -2.610 173.293 176.094 -0.318 0.000 1.138 17 V CA -3.368 58.837 62.300 -0.160 0.000 1.007 17 V CB 2.795 34.595 31.823 -0.040 0.000 1.045 17 V HN 0.396 8.409 8.190 -0.296 0.000 0.432 18 F N 0.812 120.800 119.950 0.064 0.000 2.421 18 F HA 0.562 5.324 4.527 0.104 -0.172 0.337 18 F C 0.203 176.053 175.800 0.084 0.000 1.105 18 F CA -0.628 57.436 58.000 0.107 0.000 1.049 18 F CB 2.358 41.464 39.000 0.177 0.000 1.139 18 F HN 0.491 8.946 8.300 0.259 0.000 0.479 19 E N 3.106 123.443 120.200 0.229 0.000 2.244 19 E HA 0.463 4.886 4.350 0.122 0.000 0.260 19 E C -2.257 174.375 176.600 0.054 0.000 0.884 19 E CA -3.251 53.217 56.400 0.114 0.000 0.777 19 E CB 2.706 32.434 29.700 0.046 0.000 1.197 19 E HN 0.743 9.259 8.360 0.260 0.000 0.416 20 P HA 0.118 4.586 4.420 0.079 0.000 0.276 20 P C -1.761 175.632 177.300 0.155 0.000 1.252 20 P CA 0.130 63.278 63.100 0.080 0.000 0.802 20 P CB 1.386 33.113 31.700 0.046 0.000 1.035 21 A N -2.283 120.647 122.820 0.184 0.000 2.348 21 A HA -0.003 4.469 4.320 0.255 0.000 0.224 21 A C -1.828 175.895 177.584 0.232 0.000 1.227 21 A CA 0.941 53.112 52.037 0.224 0.000 0.885 21 A CB 0.930 20.064 19.000 0.224 0.000 0.933 21 A HN 0.208 8.459 8.150 0.168 0.000 0.506 22 Y N -0.011 120.328 120.300 0.066 0.000 2.326 22 Y HA 0.696 5.433 4.550 0.058 -0.153 0.331 22 Y C -1.943 173.973 175.900 0.026 0.000 0.962 22 Y CA -1.669 56.460 58.100 0.048 0.000 1.167 22 Y CB 1.209 39.692 38.460 0.039 0.000 1.148 22 Y HN -0.849 7.514 8.280 0.234 0.057 0.463 23 I N 9.795 130.047 120.570 -0.529 0.000 2.418 23 I HA 0.189 4.172 4.170 -0.312 0.000 0.287 23 I C -2.177 173.610 176.117 -0.550 0.000 1.008 23 I CA -0.845 60.207 61.300 -0.413 0.000 1.104 23 I CB 3.296 41.162 38.000 -0.223 0.000 1.264 23 I HN 0.983 8.907 8.210 -0.476 0.000 0.438 24 K N 8.933 129.074 120.400 -0.431 0.000 2.213 24 K HA 0.580 4.846 4.320 -0.344 -0.152 0.270 24 K C -1.391 175.102 176.600 -0.179 0.000 1.002 24 K CA -1.143 54.963 56.287 -0.302 0.000 0.868 24 K CB 0.921 33.320 32.500 -0.168 0.000 1.093 24 K HN 0.366 8.420 8.250 -0.326 0.000 0.454 25 A N 5.987 128.718 122.820 -0.148 0.000 2.583 25 A HA 0.324 4.577 4.320 -0.112 0.000 0.289 25 A C -3.071 174.459 177.584 -0.090 0.000 1.151 25 A CA -1.104 50.859 52.037 -0.124 0.000 0.695 25 A CB 3.836 22.743 19.000 -0.155 0.000 1.290 25 A HN 1.093 9.156 8.150 -0.144 0.000 0.419 26 N N -2.432 116.219 118.700 -0.081 0.000 2.381 26 N HA 0.637 5.348 4.740 -0.047 0.000 0.294 26 N C -3.025 172.446 175.510 -0.066 0.000 1.216 26 N CA -2.688 50.327 53.050 -0.058 0.000 0.803 26 N CB 1.733 40.194 38.487 -0.043 0.000 1.372 26 N HN 0.286 8.963 8.380 -0.089 -0.350 0.500 27 P HA -0.378 4.141 4.420 -0.061 -0.135 0.262 27 P C 0.460 177.730 177.300 -0.050 0.000 1.182 27 P CA 1.294 64.366 63.100 -0.047 0.000 0.761 27 P CB -0.203 31.484 31.700 -0.022 0.000 0.795 28 G N 5.802 114.566 108.800 -0.060 0.000 2.234 28 G HA2 -0.430 3.497 3.960 -0.055 0.000 0.235 28 G HA3 -0.430 3.501 3.960 -0.047 0.000 0.235 28 G C -0.227 174.629 174.900 -0.073 0.000 0.997 28 G CA -0.214 44.851 45.100 -0.058 0.000 0.623 28 G HN 0.949 9.086 8.290 -0.070 0.111 0.514 29 D N 3.162 123.510 120.400 -0.087 0.000 2.360 29 D HA 0.311 4.980 4.640 -0.087 -0.082 0.242 29 D C -0.485 175.743 176.300 -0.120 0.000 1.184 29 D CA 0.561 54.501 54.000 -0.100 0.000 0.930 29 D CB 1.004 41.739 40.800 -0.108 0.000 1.161 29 D HN -0.276 7.970 8.370 -0.088 0.071 0.447 30 T N -3.718 110.760 114.554 -0.126 0.000 2.912 30 T HA 0.831 5.267 4.350 -0.153 -0.178 0.288 30 T C -0.828 173.765 174.700 -0.178 0.000 1.030 30 T CA -2.144 59.868 62.100 -0.147 0.000 1.020 30 T CB 2.941 71.729 68.868 -0.134 0.000 1.056 30 T HN 0.624 8.794 8.240 -0.117 0.000 0.480 31 V N 3.298 123.089 119.914 -0.206 0.000 2.407 31 V HA 0.415 4.511 4.120 -0.334 -0.176 0.291 31 V C -1.231 174.648 176.094 -0.358 0.000 1.018 31 V CA -1.335 60.769 62.300 -0.326 0.000 0.842 31 V CB 2.076 33.701 31.823 -0.330 0.000 0.996 31 V HN 0.919 9.003 8.190 -0.178 0.000 0.426 32 T N 9.963 124.291 114.554 -0.377 0.000 2.756 32 T HA 0.517 4.971 4.350 -0.110 -0.169 0.290 32 T C -1.097 173.432 174.700 -0.286 0.000 0.985 32 T CA -0.739 61.227 62.100 -0.223 0.000 0.955 32 T CB 0.508 69.307 68.868 -0.116 0.000 0.930 32 T HN 0.868 8.893 8.240 -0.359 0.000 0.451 33 F N 8.021 128.036 119.950 0.109 0.000 2.405 33 F HA 0.374 5.181 4.527 0.207 -0.156 0.355 33 F C -0.868 175.035 175.800 0.171 0.000 1.121 33 F CA -0.614 57.499 58.000 0.188 0.000 1.112 33 F CB 1.294 40.443 39.000 0.248 0.000 1.126 33 F HN 0.926 9.425 8.300 0.332 0.000 0.481 34 I N 3.731 124.473 120.570 0.286 0.000 2.382 34 I HA 0.557 5.018 4.170 0.133 -0.211 0.285 34 I C -2.060 174.103 176.117 0.077 0.000 1.007 34 I CA -3.625 57.748 61.300 0.122 0.000 1.142 34 I CB 3.177 41.151 38.000 -0.042 0.000 1.289 34 I HN 1.053 9.453 8.210 0.318 0.000 0.453 35 P HA 0.101 4.568 4.420 0.079 0.000 0.277 35 P C -1.140 176.165 177.300 0.008 0.000 1.354 35 P CA -0.809 62.343 63.100 0.087 0.000 0.891 35 P CB -0.717 31.074 31.700 0.152 0.000 1.058 36 V N 3.401 123.278 119.914 -0.062 0.000 2.453 36 V HA -0.187 3.867 4.120 -0.110 0.000 0.247 36 V C 0.485 176.574 176.094 -0.009 0.000 1.048 36 V CA 2.161 64.409 62.300 -0.086 0.000 1.049 36 V CB 0.203 31.953 31.823 -0.122 0.000 0.672 36 V HN -0.044 8.103 8.190 -0.072 0.000 0.457 37 D N -0.810 119.612 120.400 0.036 0.000 2.272 37 D HA 0.287 4.963 4.640 0.061 0.000 0.247 37 D C -1.396 175.020 176.300 0.194 0.000 0.990 37 D CA -0.905 53.156 54.000 0.102 0.000 0.931 37 D CB 2.372 43.247 40.800 0.125 0.000 1.195 37 D HN -0.728 7.649 8.370 0.012 0.000 0.477 38 K N -2.128 118.343 120.400 0.118 0.000 2.107 38 K HA 0.035 4.522 4.320 0.093 -0.110 0.251 38 K C 0.707 177.272 176.600 -0.058 0.000 1.012 38 K CA -0.290 56.038 56.287 0.068 0.000 0.920 38 K CB 0.631 33.145 32.500 0.023 0.000 1.033 38 K HN -0.025 8.273 8.250 0.080 0.000 0.478 39 G N -1.482 107.240 108.800 -0.130 0.000 2.148 39 G HA2 -0.353 3.518 3.960 -0.148 0.000 0.203 39 G HA3 -0.353 3.412 3.960 -0.326 0.000 0.203 39 G C -0.983 173.653 174.900 -0.441 0.000 0.993 39 G CA 0.024 44.954 45.100 -0.283 0.000 0.661 39 G HN 0.608 9.285 8.290 -0.036 -0.409 0.518 40 H N -0.905 118.225 119.070 0.101 0.000 2.731 40 H HA 0.517 5.165 4.556 0.152 0.000 0.368 40 H C -1.699 173.687 175.328 0.097 0.000 1.168 40 H CA -1.215 54.899 56.048 0.110 0.000 1.181 40 H CB 3.109 32.902 29.762 0.051 0.000 1.743 40 H HN -0.695 7.605 8.280 0.034 0.000 0.547 41 N N -1.078 117.769 118.700 0.245 0.000 3.344 41 N HA 0.094 4.924 4.740 0.151 0.000 0.296 41 N C -2.252 173.369 175.510 0.185 0.000 1.571 41 N CA -0.748 52.395 53.050 0.154 0.000 0.844 41 N CB 3.075 41.592 38.487 0.050 0.000 1.718 41 N HN -0.124 8.437 8.380 0.301 0.000 0.589 42 V N -7.160 112.755 119.914 0.001 0.000 2.808 42 V HA 0.782 5.098 4.120 -0.009 -0.201 0.308 42 V C -2.208 173.808 176.094 -0.130 0.000 1.099 42 V CA -2.109 60.115 62.300 -0.128 0.000 0.920 42 V CB 3.275 34.780 31.823 -0.529 0.000 1.014 42 V HN 0.221 8.371 8.190 -0.067 0.000 0.425 43 E N 5.294 125.434 120.200 -0.100 0.000 2.304 43 E HA 0.680 5.124 4.350 -0.152 -0.186 0.277 43 E C -1.511 174.907 176.600 -0.303 0.000 0.898 43 E CA -1.821 54.475 56.400 -0.173 0.000 0.764 43 E CB 4.306 33.897 29.700 -0.182 0.000 1.216 43 E HN 0.705 9.003 8.360 -0.103 0.000 0.419 44 S N 5.415 120.606 115.700 -0.849 0.000 2.576 44 S HA 0.104 4.339 4.470 -0.391 0.000 0.276 44 S C 0.125 174.435 174.600 -0.484 0.000 1.339 44 S CA 0.490 58.160 58.200 -0.883 0.000 1.039 44 S CB 0.890 62.988 63.200 -1.836 0.000 0.902 44 S HN 0.361 7.958 8.310 -1.189 0.000 0.516 45 I N 3.564 123.946 120.570 -0.313 0.000 2.365 45 I HA 0.055 4.038 4.170 -0.312 0.000 0.291 45 I C -0.449 175.533 176.117 -0.225 0.000 1.004 45 I CA -0.373 60.761 61.300 -0.276 0.000 1.311 45 I CB 1.610 39.465 38.000 -0.242 0.000 1.401 45 I HN -0.131 7.944 8.210 -0.226 0.000 0.491 46 K N 8.451 128.730 120.400 -0.202 0.000 2.491 46 K HA -0.108 4.114 4.320 -0.163 0.000 0.279 46 K C -0.546 175.981 176.600 -0.120 0.000 1.026 46 K CA 1.394 57.590 56.287 -0.153 0.000 1.070 46 K CB -0.257 32.170 32.500 -0.123 0.000 0.887 46 K HN 0.319 8.441 8.250 -0.213 0.000 0.481 47 D N -2.146 118.185 120.400 -0.114 0.000 3.076 47 D HA -0.340 4.243 4.640 -0.095 0.000 0.218 47 D C -1.123 175.117 176.300 -0.100 0.000 1.156 47 D CA 1.749 55.692 54.000 -0.095 0.000 0.921 47 D CB -1.277 39.483 40.800 -0.068 0.000 1.113 47 D HN 0.446 8.743 8.370 -0.123 0.000 0.418 48 M N -2.950 116.575 119.600 -0.125 0.000 2.911 48 M HA 0.260 4.680 4.480 -0.099 0.000 0.381 48 M C -2.417 173.772 176.300 -0.185 0.000 1.287 48 M CA -0.258 54.973 55.300 -0.116 0.000 0.858 48 M CB 1.312 33.868 32.600 -0.073 0.000 1.385 48 M HN -0.306 7.844 8.290 -0.144 0.054 0.504 49 I N -7.532 112.869 120.570 -0.283 0.000 2.969 49 I HA 0.876 4.633 4.170 -0.932 -0.146 0.307 49 I C -2.536 173.256 176.117 -0.542 0.000 1.149 49 I CA -4.165 56.775 61.300 -0.600 0.000 1.008 49 I CB 1.473 39.258 38.000 -0.359 0.000 1.232 49 I HN -0.632 7.374 8.210 -0.224 0.069 0.435 50 P HA 0.195 4.477 4.420 -0.231 0.000 0.272 50 P C 0.676 177.895 177.300 -0.135 0.000 1.223 50 P CA -0.671 62.244 63.100 -0.309 0.000 0.784 50 P CB 0.697 32.304 31.700 -0.155 0.000 0.923 51 E N 1.081 121.239 120.200 -0.071 0.000 2.181 51 E HA -0.394 3.931 4.350 -0.043 0.000 0.225 51 E C 0.691 177.287 176.600 -0.007 0.000 1.073 51 E CA 2.566 58.947 56.400 -0.033 0.000 0.916 51 E CB -0.353 29.339 29.700 -0.014 0.000 0.793 51 E HN 0.336 8.653 8.360 -0.071 0.000 0.472 52 G N -3.129 105.684 108.800 0.023 0.000 3.605 52 G HA2 0.151 4.128 3.960 0.028 0.000 0.277 52 G HA3 0.151 4.136 3.960 0.042 0.000 0.277 52 G C -1.364 173.582 174.900 0.077 0.000 1.093 52 G CA -0.746 44.379 45.100 0.041 0.000 0.821 52 G HN -0.087 8.221 8.290 0.031 0.000 0.532 53 A N 0.304 123.186 122.820 0.104 0.000 2.302 53 A HA 0.185 4.618 4.320 0.188 0.000 0.285 53 A C -0.442 177.243 177.584 0.169 0.000 1.105 53 A CA -0.504 51.651 52.037 0.197 0.000 0.816 53 A CB 1.207 20.440 19.000 0.390 0.000 1.067 53 A HN -0.481 7.641 8.150 0.063 0.065 0.489 54 E N 1.398 121.721 120.200 0.205 0.000 2.343 54 E HA 0.083 4.497 4.350 0.107 0.000 0.269 54 E C 0.166 176.909 176.600 0.238 0.000 1.047 54 E CA -0.454 56.052 56.400 0.176 0.000 0.874 54 E CB 0.956 30.755 29.700 0.164 0.000 1.033 54 E HN 0.100 8.593 8.360 0.222 0.000 0.409 55 K N 2.884 123.328 120.400 0.074 0.000 2.219 55 K HA -0.130 4.000 4.320 -0.317 0.000 0.258 55 K C -0.551 176.042 176.600 -0.012 0.000 1.008 55 K CA 0.616 56.826 56.287 -0.128 0.000 0.928 55 K CB 0.807 33.202 32.500 -0.174 0.000 0.983 55 K HN 0.069 8.344 8.250 0.042 0.000 0.484 56 F N -1.969 117.966 119.950 -0.025 0.000 2.631 56 F HA 0.347 4.849 4.527 -0.042 0.000 0.308 56 F C -2.293 173.411 175.800 -0.160 0.000 1.097 56 F CA -1.743 56.219 58.000 -0.063 0.000 0.952 56 F CB 2.728 41.722 39.000 -0.010 0.000 1.307 56 F HN -0.171 7.383 8.300 -1.243 0.000 0.450 57 K N 2.926 123.302 120.400 -0.040 0.000 2.588 57 K HA 0.355 4.766 4.320 -0.147 -0.180 0.250 57 K C -1.443 175.004 176.600 -0.255 0.000 0.972 57 K CA -0.690 55.506 56.287 -0.152 0.000 0.821 57 K CB 2.824 35.244 32.500 -0.133 0.000 1.249 57 K HN 0.127 8.369 8.250 -0.013 0.000 0.442 58 S N 6.397 121.886 115.700 -0.350 0.000 2.693 58 S HA 0.269 4.499 4.470 -0.399 0.000 0.276 58 S C -0.430 174.095 174.600 -0.124 0.000 1.192 58 S CA -0.772 57.212 58.200 -0.360 0.000 0.994 58 S CB 2.680 65.613 63.200 -0.446 0.000 1.012 58 S HN 0.722 8.854 8.310 -0.298 0.000 0.550 59 K N -0.174 120.202 120.400 -0.040 0.000 2.154 59 K HA 0.156 4.463 4.320 -0.021 0.000 0.264 59 K C 0.193 176.804 176.600 0.018 0.000 1.008 59 K CA -0.979 55.305 56.287 -0.005 0.000 0.937 59 K CB 0.657 33.169 32.500 0.019 0.000 1.002 59 K HN 0.344 9.006 8.250 -0.010 -0.418 0.469 60 I N 1.696 122.273 120.570 0.013 0.000 2.710 60 I HA -0.486 3.888 4.170 0.047 -0.176 0.286 60 I C 0.596 176.740 176.117 0.045 0.000 1.181 60 I CA 1.850 63.166 61.300 0.027 0.000 1.430 60 I CB -0.338 37.659 38.000 -0.005 0.000 1.367 60 I HN 0.224 8.433 8.210 -0.001 0.000 0.577 61 N N -0.482 118.263 118.700 0.074 0.000 2.972 61 N HA -0.377 4.421 4.740 0.097 0.000 0.225 61 N C -1.079 174.485 175.510 0.089 0.000 0.883 61 N CA 2.252 55.349 53.050 0.079 0.000 1.010 61 N CB -0.919 37.597 38.487 0.048 0.000 1.052 61 N HN 0.670 9.108 8.380 0.097 0.000 0.598 62 E N 0.815 121.076 120.200 0.101 0.000 2.313 62 E HA 0.082 4.491 4.350 0.098 0.000 0.272 62 E C -0.979 175.724 176.600 0.171 0.000 1.038 62 E CA -0.840 55.632 56.400 0.120 0.000 0.863 62 E CB 1.008 30.782 29.700 0.123 0.000 1.060 62 E HN -0.734 7.602 8.360 0.095 0.081 0.402 63 N N 1.614 120.407 118.700 0.155 0.000 2.475 63 N HA 0.050 5.086 4.740 0.204 -0.174 0.267 63 N C -0.967 174.693 175.510 0.251 0.000 1.169 63 N CA 0.419 53.575 53.050 0.177 0.000 0.947 63 N CB 0.524 39.071 38.487 0.101 0.000 1.061 63 N HN 0.072 8.524 8.380 0.120 0.000 0.466 64 Y N 5.705 126.106 120.300 0.168 0.000 2.391 64 Y HA 0.288 4.899 4.550 0.102 0.000 0.341 64 Y C -2.187 173.822 175.900 0.183 0.000 0.965 64 Y CA -0.840 57.353 58.100 0.155 0.000 1.067 64 Y CB 4.068 42.617 38.460 0.149 0.000 1.199 64 Y HN 0.474 9.001 8.280 0.413 0.000 0.450 65 V N 7.987 127.497 119.914 -0.673 0.000 2.347 65 V HA 0.264 4.413 4.120 -0.208 -0.154 0.280 65 V C -1.611 174.074 176.094 -0.682 0.000 1.021 65 V CA -0.977 61.049 62.300 -0.458 0.000 0.847 65 V CB 1.165 32.808 31.823 -0.300 0.000 0.990 65 V HN 0.293 7.942 8.190 -0.903 0.000 0.444 66 L N 8.827 129.878 121.223 -0.287 0.000 2.275 66 L HA 0.427 4.615 4.340 -0.255 0.000 0.288 66 L C -1.449 175.309 176.870 -0.188 0.000 1.046 66 L CA -1.296 53.430 54.840 -0.190 0.000 0.805 66 L CB 2.846 44.900 42.059 -0.008 0.000 1.193 66 L HN 1.069 9.140 8.230 -0.090 0.105 0.426 67 T N 8.601 123.050 114.554 -0.175 0.000 2.767 67 T HA 0.317 4.722 4.350 -0.147 -0.142 0.288 67 T C -0.874 173.734 174.700 -0.154 0.000 0.963 67 T CA 0.435 62.449 62.100 -0.144 0.000 1.019 67 T CB 1.150 69.955 68.868 -0.106 0.000 0.923 67 T HN 0.274 8.416 8.240 -0.162 0.000 0.468 68 V N 4.644 124.456 119.914 -0.170 0.000 2.398 68 V HA 0.435 4.415 4.120 -0.234 0.000 0.286 68 V C -0.870 175.147 176.094 -0.129 0.000 1.026 68 V CA -2.345 59.829 62.300 -0.210 0.000 0.868 68 V CB 0.867 32.514 31.823 -0.294 0.000 0.982 68 V HN 0.503 8.598 8.190 -0.159 0.000 0.443 69 T N 7.109 121.613 114.554 -0.083 0.000 3.205 69 T HA 0.091 4.420 4.350 -0.035 0.000 0.238 69 T C -0.421 174.286 174.700 0.012 0.000 0.974 69 T CA 1.791 63.876 62.100 -0.024 0.000 1.246 69 T CB 0.684 69.556 68.868 0.006 0.000 1.007 69 T HN 0.346 8.536 8.240 -0.085 0.000 0.414 70 Q N 1.950 121.795 119.800 0.075 0.000 2.313 70 Q HA 0.365 4.761 4.340 0.092 0.000 0.266 70 Q C -1.813 174.289 176.000 0.169 0.000 0.989 70 Q CA -2.216 53.670 55.803 0.138 0.000 0.890 70 Q CB -0.800 28.067 28.738 0.216 0.000 1.200 70 Q HN -0.075 8.251 8.270 0.094 0.000 0.396 71 P HA -0.211 4.354 4.420 0.099 -0.086 0.274 71 P C -0.598 176.823 177.300 0.201 0.000 1.237 71 P CA -0.264 62.911 63.100 0.125 0.000 0.793 71 P CB 0.890 32.634 31.700 0.072 0.000 0.977 72 G N -1.424 107.501 108.800 0.207 0.000 2.354 72 G HA2 -0.210 3.823 3.960 0.122 0.000 0.582 72 G HA3 -0.210 3.847 3.960 0.162 0.000 0.582 72 G C -2.671 172.415 174.900 0.311 0.000 1.316 72 G CA -0.383 44.837 45.100 0.199 0.000 0.995 72 G HN 0.178 8.457 8.290 0.162 0.109 0.573 73 A N -0.556 122.378 122.820 0.190 0.000 2.312 73 A HA 1.040 5.754 4.320 0.331 -0.195 0.328 73 A C -1.735 175.967 177.584 0.196 0.000 1.158 73 A CA -2.019 50.168 52.037 0.250 0.000 0.821 73 A CB 3.076 22.157 19.000 0.135 0.000 1.170 73 A HN 0.375 9.015 8.150 0.076 -0.444 0.490 74 Y N -1.828 118.510 120.300 0.063 0.000 2.373 74 Y HA 0.544 5.334 4.550 0.079 -0.192 0.336 74 Y C -1.566 174.379 175.900 0.075 0.000 0.979 74 Y CA -1.703 56.449 58.100 0.086 0.000 1.080 74 Y CB 3.490 42.029 38.460 0.132 0.000 1.190 74 Y HN 0.500 9.045 8.280 0.441 0.000 0.446 75 L N 4.721 126.034 121.223 0.150 0.000 2.296 75 L HA 0.683 5.258 4.340 0.130 -0.157 0.286 75 L C -1.898 175.016 176.870 0.072 0.000 1.023 75 L CA -1.572 53.333 54.840 0.108 0.000 0.812 75 L CB 3.000 45.101 42.059 0.071 0.000 1.223 75 L HN 0.658 8.933 8.230 0.075 0.000 0.421 76 V N 1.174 121.116 119.914 0.048 0.000 2.919 76 V HA 0.844 5.046 4.120 -0.035 -0.104 0.316 76 V C -1.999 174.046 176.094 -0.083 0.000 1.077 76 V CA -2.791 59.491 62.300 -0.029 0.000 0.977 76 V CB 3.158 34.952 31.823 -0.048 0.000 1.039 76 V HN 0.937 9.155 8.190 0.047 0.000 0.441 77 K N -1.912 118.434 120.400 -0.091 0.000 2.395 77 K HA 0.767 5.364 4.320 0.230 -0.139 0.245 77 K C -1.734 174.979 176.600 0.189 0.000 1.017 77 K CA -3.245 53.091 56.287 0.082 0.000 0.852 77 K CB 4.055 36.501 32.500 -0.090 0.000 1.311 77 K HN 0.623 8.795 8.250 -0.130 0.000 0.452 78 C N 2.339 121.916 119.300 0.460 0.000 2.347 78 C HA 0.620 5.601 4.460 0.376 -0.296 0.353 78 C C 1.518 176.638 174.990 0.218 0.000 1.273 78 C CA -1.201 58.066 59.018 0.414 0.000 1.861 78 C CB 0.128 28.159 27.740 0.485 0.000 2.420 78 C HN 0.238 8.789 8.230 0.535 0.000 0.542 79 T N 9.036 123.645 114.554 0.091 0.000 2.652 79 T HA -0.113 4.238 4.350 0.002 0.000 0.267 79 T C 0.430 175.126 174.700 -0.006 0.000 1.039 79 T CA 5.249 67.358 62.100 0.015 0.000 1.153 79 T CB -2.349 66.499 68.868 -0.033 0.000 0.863 79 T HN 0.975 9.739 8.240 0.083 -0.475 0.428 80 P HA -0.025 4.278 4.420 -0.195 0.000 0.219 80 P C 0.083 177.177 177.300 -0.344 0.000 1.150 80 P CA 2.070 64.983 63.100 -0.311 0.000 0.814 80 P CB -0.126 31.231 31.700 -0.571 0.000 0.787 81 H N -3.730 115.417 119.070 0.129 0.000 2.505 81 H HA 0.206 4.811 4.556 0.083 0.000 0.286 81 H C 1.215 176.646 175.328 0.171 0.000 1.072 81 H CA -0.565 55.559 56.048 0.126 0.000 1.141 81 H CB 0.294 30.134 29.762 0.129 0.000 1.550 81 H HN -0.744 7.537 8.280 0.002 0.000 0.547 82 Y N 3.588 123.972 120.300 0.140 0.000 2.128 82 Y HA -0.387 4.258 4.550 0.159 0.000 0.284 82 Y C 0.908 176.866 175.900 0.097 0.000 1.154 82 Y CA 2.754 60.927 58.100 0.121 0.000 1.149 82 Y CB -0.057 38.445 38.460 0.070 0.000 0.976 82 Y HN -0.480 7.930 8.280 0.317 0.061 0.505 83 A N -2.994 119.785 122.820 -0.069 0.000 2.121 83 A HA -0.176 3.917 4.320 -0.379 0.000 0.218 83 A C 0.654 178.173 177.584 -0.108 0.000 1.154 83 A CA 2.015 53.945 52.037 -0.178 0.000 0.679 83 A CB -0.844 18.131 19.000 -0.042 0.000 0.795 83 A HN 0.247 8.462 8.150 0.108 0.000 0.458 84 M N -4.747 114.848 119.600 -0.008 0.000 2.431 84 M HA 0.056 4.532 4.480 -0.007 0.000 0.237 84 M C 0.186 176.489 176.300 0.005 0.000 1.130 84 M CA -0.139 55.171 55.300 0.016 0.000 1.002 84 M CB 0.389 33.036 32.600 0.079 0.000 1.524 84 M HN -0.589 7.565 8.290 0.059 0.172 0.482 85 G N -1.743 107.038 108.800 -0.031 0.000 2.159 85 G HA2 -0.390 3.534 3.960 -0.059 0.000 0.227 85 G HA3 -0.390 3.577 3.960 0.011 0.000 0.227 85 G C -1.001 173.973 174.900 0.122 0.000 0.986 85 G CA 0.037 45.139 45.100 0.003 0.000 0.651 85 G HN 0.189 8.220 8.290 -0.109 0.194 0.523 86 M N 4.213 123.935 119.600 0.203 0.000 2.383 86 M HA 0.034 4.753 4.480 0.241 -0.094 0.337 86 M C -2.064 174.568 176.300 0.554 0.000 1.422 86 M CA 0.933 56.422 55.300 0.315 0.000 1.333 86 M CB -0.604 32.152 32.600 0.261 0.000 1.488 86 M HN -0.668 7.733 8.290 0.185 0.000 0.454 87 I N -2.009 118.870 120.570 0.515 0.000 3.174 87 I HA 1.034 5.551 4.170 0.345 -0.140 0.313 87 I C -2.319 173.969 176.117 0.285 0.000 1.155 87 I CA -2.767 58.763 61.300 0.384 0.000 0.977 87 I CB 4.802 42.989 38.000 0.311 0.000 1.248 87 I HN -0.585 7.877 8.210 0.420 0.000 0.453 88 A N -1.885 120.963 122.820 0.047 0.000 2.539 88 A HA 0.586 5.125 4.320 0.164 -0.120 0.296 88 A C -3.107 174.529 177.584 0.085 0.000 1.073 88 A CA -1.475 50.598 52.037 0.061 0.000 0.700 88 A CB 3.874 22.825 19.000 -0.081 0.000 1.296 88 A HN 0.130 8.280 8.150 -0.000 0.000 0.405 89 L N 1.949 123.254 121.223 0.137 0.000 2.313 89 L HA 0.935 5.552 4.340 0.150 -0.187 0.283 89 L C -2.109 174.799 176.870 0.064 0.000 1.013 89 L CA -1.597 53.336 54.840 0.154 0.000 0.816 89 L CB 3.597 45.803 42.059 0.245 0.000 1.236 89 L HN 0.703 8.924 8.230 0.165 0.108 0.419 90 I N 6.490 127.105 120.570 0.075 0.000 2.354 90 I HA 0.527 4.778 4.170 -0.157 -0.175 0.292 90 I C -1.871 174.252 176.117 0.010 0.000 0.989 90 I CA -1.403 59.876 61.300 -0.035 0.000 1.188 90 I CB 2.069 40.045 38.000 -0.039 0.000 1.342 90 I HN 0.982 9.180 8.210 0.160 0.108 0.457 91 A N 7.994 130.748 122.820 -0.110 0.000 2.273 91 A HA 0.583 5.081 4.320 0.105 -0.114 0.315 91 A C -1.935 175.626 177.584 -0.039 0.000 1.256 91 A CA -1.940 50.094 52.037 -0.005 0.000 0.851 91 A CB 1.872 20.881 19.000 0.016 0.000 1.172 91 A HN 1.212 9.090 8.150 -0.275 0.107 0.508 92 V N 6.154 126.080 119.914 0.020 0.000 2.333 92 V HA 0.671 4.993 4.120 -0.059 -0.238 0.274 92 V C 0.276 176.386 176.094 0.027 0.000 1.028 92 V CA -0.738 61.554 62.300 -0.013 0.000 0.851 92 V CB 0.523 32.324 31.823 -0.036 0.000 1.000 92 V HN 0.463 8.716 8.190 0.106 0.000 0.456 93 G N 7.877 116.682 108.800 0.007 0.000 2.796 93 G HA2 -0.411 3.554 3.960 0.009 0.000 0.571 93 G HA3 -0.411 3.566 3.960 0.028 0.000 0.571 93 G C -2.237 172.683 174.900 0.034 0.000 1.370 93 G CA -0.905 44.207 45.100 0.020 0.000 0.856 93 G HN 0.074 8.355 8.290 -0.015 0.000 0.538 94 D N -2.149 118.272 120.400 0.034 0.000 2.340 94 D HA -0.006 4.665 4.640 0.051 0.000 0.251 94 D C 0.303 176.631 176.300 0.047 0.000 1.080 94 D CA -0.766 53.259 54.000 0.042 0.000 0.971 94 D CB 0.545 41.365 40.800 0.033 0.000 1.137 94 D HN -0.078 8.309 8.370 0.028 0.000 0.475 95 S N -3.666 112.065 115.700 0.052 0.000 3.231 95 S HA -0.294 4.210 4.470 0.056 0.000 0.334 95 S C -1.345 173.286 174.600 0.052 0.000 0.910 95 S CA -0.336 57.895 58.200 0.050 0.000 1.342 95 S CB -1.130 62.093 63.200 0.037 0.000 0.950 95 S HN 0.043 8.386 8.310 0.056 0.000 0.526 96 P HA -0.070 4.393 4.420 0.071 0.000 0.263 96 P C 0.912 178.243 177.300 0.051 0.000 1.195 96 P CA -0.186 62.956 63.100 0.071 0.000 0.762 96 P CB 0.528 32.286 31.700 0.097 0.000 0.799 97 A N 5.493 128.337 122.820 0.040 0.000 1.972 97 A HA -0.300 4.036 4.320 0.025 0.000 0.219 97 A C 0.114 177.709 177.584 0.018 0.000 1.169 97 A CA 2.470 54.523 52.037 0.026 0.000 0.635 97 A CB -0.275 18.737 19.000 0.020 0.000 0.810 97 A HN 0.515 8.692 8.150 0.045 0.000 0.446 98 N N -3.972 114.736 118.700 0.014 0.000 2.270 98 N HA 0.057 4.795 4.740 -0.003 0.000 0.198 98 N C 0.534 176.050 175.510 0.011 0.000 1.117 98 N CA -0.315 52.734 53.050 -0.002 0.000 0.845 98 N CB -0.744 37.721 38.487 -0.036 0.000 0.980 98 N HN -0.062 8.310 8.380 0.020 0.020 0.486 99 L N 1.603 122.846 121.223 0.033 0.000 2.017 99 L HA -0.299 4.074 4.340 0.055 0.000 0.208 99 L C 0.669 177.560 176.870 0.035 0.000 1.073 99 L CA 3.931 58.799 54.840 0.047 0.000 0.745 99 L CB -0.263 41.834 42.059 0.064 0.000 0.894 99 L HN -0.756 7.439 8.230 0.038 0.057 0.432 100 D N -2.867 117.549 120.400 0.027 0.000 2.144 100 D HA -0.313 4.341 4.640 0.023 0.000 0.199 100 D C 2.361 178.671 176.300 0.016 0.000 0.984 100 D CA 3.721 57.734 54.000 0.021 0.000 0.834 100 D CB -1.009 39.801 40.800 0.016 0.000 0.955 100 D HN 0.215 8.600 8.370 0.026 0.000 0.465 101 Q N 0.790 120.596 119.800 0.010 0.000 2.050 101 Q HA -0.240 4.103 4.340 0.004 0.000 0.202 101 Q C 2.549 178.553 176.000 0.007 0.000 0.980 101 Q CA 3.051 58.857 55.803 0.004 0.000 0.840 101 Q CB -0.156 28.578 28.738 -0.006 0.000 0.898 101 Q HN -0.076 8.187 8.270 0.010 0.013 0.424 102 I N 0.105 120.681 120.570 0.010 0.000 2.315 102 I HA -0.463 3.712 4.170 0.009 0.000 0.248 102 I C 2.010 178.147 176.117 0.033 0.000 1.117 102 I CA 3.833 65.144 61.300 0.018 0.000 1.404 102 I CB 0.111 38.126 38.000 0.025 0.000 1.071 102 I HN -0.210 7.932 8.210 0.010 0.075 0.419 103 V N -0.702 119.233 119.914 0.034 0.000 2.515 103 V HA -0.493 3.655 4.120 0.045 0.000 0.250 103 V C 1.599 177.711 176.094 0.029 0.000 1.058 103 V CA 4.362 66.683 62.300 0.036 0.000 1.064 103 V CB -0.052 31.790 31.823 0.032 0.000 0.675 103 V HN 0.005 8.136 8.190 0.032 0.079 0.461 104 S N -1.240 114.473 115.700 0.022 0.000 2.496 104 S HA -0.239 4.242 4.470 0.018 0.000 0.224 104 S C 0.690 175.302 174.600 0.019 0.000 0.996 104 S CA 0.650 58.861 58.200 0.018 0.000 0.927 104 S CB -0.018 63.189 63.200 0.012 0.000 0.774 104 S HN -0.463 7.762 8.310 0.020 0.097 0.524 105 A N 3.044 125.877 122.820 0.021 0.000 2.448 105 A HA -0.057 4.271 4.320 0.014 0.000 0.239 105 A C -0.578 177.025 177.584 0.032 0.000 1.080 105 A CA 0.369 52.419 52.037 0.021 0.000 0.779 105 A CB 0.575 19.585 19.000 0.017 0.000 1.026 105 A HN -0.638 7.415 8.150 0.021 0.110 0.499 106 K N 2.159 122.577 120.400 0.030 0.000 2.412 106 K HA -0.142 4.198 4.320 0.033 0.000 0.281 106 K C -0.708 175.932 176.600 0.067 0.000 1.027 106 K CA 0.881 57.191 56.287 0.038 0.000 0.989 106 K CB -0.060 32.457 32.500 0.029 0.000 0.935 106 K HN 0.222 8.484 8.250 0.021 0.000 0.475 107 K N 2.969 123.413 120.400 0.072 0.000 2.615 107 K HA 0.301 4.722 4.320 0.169 0.000 0.291 107 K C -3.059 173.563 176.600 0.037 0.000 1.017 107 K CA -2.270 54.086 56.287 0.115 0.000 0.882 107 K CB -0.399 32.201 32.500 0.168 0.000 1.522 107 K HN -0.326 7.953 8.250 0.049 0.000 0.412 108 P HA -0.034 4.351 4.420 -0.057 0.000 0.267 108 P C 0.289 177.547 177.300 -0.070 0.000 1.200 108 P CA -0.700 62.340 63.100 -0.099 0.000 0.772 108 P CB 0.686 32.231 31.700 -0.259 0.000 0.855 109 K N 3.788 124.160 120.400 -0.047 0.000 2.063 109 K HA -0.413 3.898 4.320 -0.015 0.000 0.208 109 K C 1.891 178.471 176.600 -0.032 0.000 1.048 109 K CA 3.850 60.120 56.287 -0.028 0.000 0.928 109 K CB -0.190 32.298 32.500 -0.020 0.000 0.713 109 K HN 0.351 8.575 8.250 -0.044 0.000 0.442 110 I N -2.378 118.161 120.570 -0.053 0.000 2.315 110 I HA -0.259 3.896 4.170 -0.024 0.000 0.248 110 I C 1.128 177.220 176.117 -0.041 0.000 1.117 110 I CA 2.193 63.467 61.300 -0.044 0.000 1.404 110 I CB -0.602 37.366 38.000 -0.053 0.000 1.071 110 I HN 0.107 8.271 8.210 -0.068 0.006 0.419 111 V N 0.567 120.429 119.914 -0.087 0.000 2.255 111 V HA -0.502 3.609 4.120 -0.015 0.000 0.247 111 V C 1.771 177.877 176.094 0.021 0.000 1.051 111 V CA 3.958 66.231 62.300 -0.045 0.000 1.018 111 V CB -0.748 31.005 31.823 -0.116 0.000 0.641 111 V HN -0.643 7.373 8.190 -0.136 0.092 0.445 112 Q N 0.141 119.949 119.800 0.012 0.000 2.112 112 Q HA -0.459 3.908 4.340 0.045 0.000 0.206 112 Q C 2.225 178.240 176.000 0.025 0.000 0.987 112 Q CA 3.316 59.136 55.803 0.028 0.000 0.858 112 Q CB -0.484 28.265 28.738 0.018 0.000 0.905 112 Q HN 0.291 8.555 8.270 -0.011 0.000 0.420 113 E N -0.925 119.284 120.200 0.014 0.000 2.110 113 E HA -0.324 4.034 4.350 0.014 0.000 0.193 113 E C 2.841 179.456 176.600 0.025 0.000 0.988 113 E CA 2.861 59.270 56.400 0.015 0.000 0.804 113 E CB -0.234 29.471 29.700 0.007 0.000 0.745 113 E HN -0.241 8.122 8.360 0.005 0.000 0.458 114 R N -1.539 118.982 120.500 0.034 0.000 2.090 114 R HA -0.261 4.105 4.340 0.043 0.000 0.228 114 R C 2.264 178.603 176.300 0.065 0.000 1.110 114 R CA 3.319 59.450 56.100 0.052 0.000 0.973 114 R CB -0.026 30.316 30.300 0.070 0.000 0.869 114 R HN -0.378 7.830 8.270 0.029 0.079 0.440 115 L N 1.088 122.355 121.223 0.072 0.000 2.012 115 L HA -0.351 4.051 4.340 0.103 0.000 0.210 115 L C 1.340 178.241 176.870 0.052 0.000 1.073 115 L CA 3.585 58.473 54.840 0.080 0.000 0.748 115 L CB -0.274 41.835 42.059 0.084 0.000 0.891 115 L HN 0.392 8.663 8.230 0.067 0.000 0.431 116 E N -1.921 118.300 120.200 0.035 0.000 2.110 116 E HA -0.462 3.897 4.350 0.015 0.000 0.193 116 E C 2.310 178.913 176.600 0.004 0.000 0.988 116 E CA 3.468 59.878 56.400 0.017 0.000 0.804 116 E CB -0.297 29.411 29.700 0.014 0.000 0.745 116 E HN -0.050 8.332 8.360 0.037 0.000 0.458 117 K N 0.332 120.739 120.400 0.012 0.000 2.025 117 K HA -0.257 4.060 4.320 -0.006 0.000 0.207 117 K C 2.962 179.556 176.600 -0.010 0.000 1.049 117 K CA 3.247 59.535 56.287 0.003 0.000 0.933 117 K CB 0.000 32.509 32.500 0.015 0.000 0.714 117 K HN -0.671 7.492 8.250 0.023 0.101 0.438 118 V N -2.954 116.968 119.914 0.012 0.000 2.407 118 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 118 V C 1.476 177.501 176.094 -0.116 0.000 1.055 118 V CA 3.355 65.654 62.300 -0.001 0.000 1.049 118 V CB -0.265 31.613 31.823 0.093 0.000 0.662 118 V HN -0.027 8.185 8.190 0.037 0.000 0.455 119 I N -1.850 118.669 120.570 -0.086 0.000 2.439 119 I HA -0.495 3.502 4.170 -0.289 0.000 0.251 119 I C 0.757 176.773 176.117 -0.168 0.000 1.139 119 I CA 3.515 64.721 61.300 -0.157 0.000 1.438 119 I CB -0.381 37.588 38.000 -0.053 0.000 1.085 119 I HN -0.199 7.987 8.210 -0.024 0.010 0.427 120 A N -1.976 120.783 122.820 -0.102 0.000 1.844 120 A HA 0.067 4.339 4.320 -0.080 0.000 0.212 120 A C 1.032 178.560 177.584 -0.094 0.000 1.221 120 A CA 1.869 53.857 52.037 -0.081 0.000 0.607 120 A CB 0.516 19.490 19.000 -0.044 0.000 0.878 120 A HN -0.499 7.497 8.150 -0.072 0.110 0.451 121 S N -1.457 114.196 115.700 -0.077 0.000 2.912 121 S HA 0.163 4.599 4.470 -0.056 0.000 0.184 121 S C -1.230 173.335 174.600 -0.060 0.000 1.390 121 S CA -1.162 57.003 58.200 -0.057 0.000 1.088 121 S CB -1.169 62.015 63.200 -0.027 0.000 1.284 121 S HN 0.202 8.374 8.310 -0.063 0.100 0.502 122 A N 2.197 124.948 122.820 -0.116 0.000 2.399 122 A HA -0.005 4.313 4.320 -0.003 0.000 0.208 122 A C -1.100 176.321 177.584 -0.272 0.000 2.793 122 A CA 0.651 52.634 52.037 -0.089 0.000 1.473 122 A CB 0.506 19.497 19.000 -0.016 0.000 0.580 122 A HN -0.474 7.581 8.150 -0.159 0.000 0.500 123 K N 0.000 120.066 120.400 -0.557 0.000 2.780 123 K HA 0.000 2.923 4.320 -2.328 0.000 0.191 123 K CA 0.000 55.771 56.287 -0.860 0.000 0.838 123 K CB 0.000 32.190 32.500 -0.516 0.000 1.064 123 K HN 0.000 8.011 8.250 -0.399 0.000 0.543