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 2i2r_1_B DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMXX XXXXXXXXXX XXNKRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A C 0.000 177.584 177.584 0.000 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 4 G N 0.232 109.047 108.800 0.026 0.000 3.434 4 G HA2 0.502 4.453 3.960 -0.015 0.000 0.258 4 G HA3 0.502 4.453 3.960 -0.015 0.000 0.258 4 G C 1.008 176.021 174.900 0.189 0.000 1.128 4 G CA 1.294 46.432 45.100 0.064 0.000 0.792 4 G HN 1.298 9.588 8.290 -0.000 0.000 0.539 5 V N 0.496 120.499 119.914 0.149 0.000 2.719 5 V HA 0.272 4.383 4.120 -0.015 0.000 0.252 5 V C 2.774 179.001 176.094 0.221 0.000 1.065 5 V CA 2.235 64.658 62.300 0.205 0.000 1.086 5 V CB -0.455 31.383 31.823 0.024 0.000 0.700 5 V HN 0.349 8.539 8.190 -0.000 0.000 0.467 6 A N 0.635 123.521 122.820 0.110 0.000 1.986 6 A HA 0.005 4.315 4.320 -0.015 0.000 0.220 6 A C 2.427 180.046 177.584 0.059 0.000 1.171 6 A CA 2.273 54.347 52.037 0.061 0.000 0.640 6 A CB -0.678 18.330 19.000 0.013 0.000 0.811 6 A HN 1.393 9.543 8.150 -0.000 0.000 0.451 7 A N -2.608 120.254 122.820 0.070 0.000 2.235 7 A HA 0.095 4.406 4.320 -0.015 0.000 0.208 7 A C 1.536 179.060 177.584 -0.100 0.000 1.172 7 A CA 0.785 52.789 52.037 -0.054 0.000 0.786 7 A CB -0.673 18.263 19.000 -0.108 0.000 0.804 7 A HN 0.743 8.893 8.150 -0.000 0.000 0.479 8 W N -1.631 119.667 121.300 -0.004 0.000 2.872 8 W HA 0.217 4.867 4.660 -0.017 0.000 0.266 8 W C 2.365 178.916 176.519 0.053 0.000 1.276 8 W CA 0.704 58.111 57.345 0.103 0.000 1.471 8 W CB -0.158 29.385 29.460 0.137 0.000 1.071 8 W HN 0.193 8.373 8.180 -0.000 0.000 0.619 9 L N 1.328 122.660 121.223 0.182 0.000 2.079 9 L HA -0.091 4.239 4.340 -0.015 0.000 0.210 9 L C 0.269 177.138 176.870 -0.002 0.000 1.081 9 L CA 2.399 57.291 54.840 0.086 0.000 0.752 9 L CB -2.711 39.370 42.059 0.036 0.000 0.896 9 L HN -0.144 8.086 8.230 -0.000 0.000 0.433 10 P HA -0.196 4.224 4.420 -0.000 0.000 0.221 10 P C 1.539 178.727 177.300 -0.188 0.000 1.145 10 P CA 1.217 64.188 63.100 -0.215 0.000 0.795 10 P CB -0.331 31.160 31.700 -0.348 0.000 0.775 11 F N 0.405 120.375 119.950 0.032 0.000 2.259 11 F HA -0.055 4.462 4.527 -0.016 0.000 0.298 11 F C 2.634 178.466 175.800 0.053 0.000 1.088 11 F CA 0.708 58.736 58.000 0.046 0.000 1.358 11 F CB -0.788 38.264 39.000 0.088 0.000 1.040 11 F HN -0.050 8.250 8.300 -0.000 0.000 0.505 12 A N 0.946 123.893 122.820 0.211 0.000 1.840 12 A HA -0.126 4.185 4.320 -0.015 0.000 0.214 12 A C 2.391 180.005 177.584 0.050 0.000 1.198 12 A CA 2.078 54.189 52.037 0.123 0.000 0.608 12 A CB -1.397 17.660 19.000 0.095 0.000 0.839 12 A HN 0.264 8.414 8.150 -0.000 0.000 0.443 13 R N -0.476 120.026 120.500 0.002 0.000 2.185 13 R HA -0.024 4.307 4.340 -0.015 0.000 0.247 13 R C 2.414 178.684 176.300 -0.050 0.000 1.159 13 R CA 2.439 58.508 56.100 -0.051 0.000 0.988 13 R CB -1.861 28.399 30.300 -0.067 0.000 0.871 13 R HN 1.037 9.307 8.270 -0.000 0.000 0.458 14 A N 0.393 123.212 122.820 -0.002 0.000 1.933 14 A HA 0.269 4.580 4.320 -0.015 0.000 0.218 14 A C 2.691 180.295 177.584 0.033 0.000 1.175 14 A CA 1.652 53.701 52.037 0.019 0.000 0.628 14 A CB -0.586 18.459 19.000 0.075 0.000 0.814 14 A HN 1.058 9.208 8.150 -0.000 0.000 0.444 15 A N -0.967 121.889 122.820 0.060 0.000 2.238 15 A HA 0.492 4.802 4.320 -0.015 0.000 0.208 15 A C 2.115 179.753 177.584 0.089 0.000 1.177 15 A CA 1.217 53.328 52.037 0.123 0.000 0.804 15 A CB -0.525 18.577 19.000 0.169 0.000 0.823 15 A HN 0.784 8.934 8.150 -0.000 0.000 0.482 16 A N 0.591 123.300 122.820 -0.184 0.000 1.861 16 A HA 0.346 4.657 4.320 -0.015 0.000 0.212 16 A C 1.613 178.796 177.584 -0.668 0.000 1.199 16 A CA 0.757 52.377 52.037 -0.696 0.000 0.613 16 A CB -1.407 17.244 19.000 -0.581 0.000 0.846 16 A HN 1.417 9.567 8.150 -0.000 0.000 0.446 17 I N 0.032 120.434 120.570 -0.280 0.000 3.513 17 I HA 0.276 4.437 4.170 -0.015 0.000 0.343 17 I C 1.476 177.577 176.117 -0.026 0.000 1.230 17 I CA 1.209 62.429 61.300 -0.134 0.000 1.530 17 I CB -1.833 36.140 38.000 -0.045 0.000 1.323 17 I HN 1.673 9.883 8.210 -0.000 0.000 0.460 18 G N 3.296 112.092 108.800 -0.007 0.000 2.318 18 G HA2 -0.024 3.927 3.960 -0.015 0.000 0.172 18 G HA3 -0.024 3.927 3.960 -0.015 0.000 0.172 18 G C -0.042 175.062 174.900 0.340 0.000 1.002 18 G CA 0.481 45.697 45.100 0.193 0.000 0.697 18 G HN 2.399 10.689 8.290 -0.000 0.000 0.483 19 W N -3.140 118.163 121.300 0.005 0.000 3.103 19 W HA 0.727 5.377 4.660 -0.015 0.000 0.411 19 W C -0.107 176.415 176.519 0.004 0.000 1.111 19 W CA -0.201 57.147 57.345 0.004 0.000 1.410 19 W CB -0.425 29.038 29.460 0.005 0.000 1.389 19 W HN 0.966 9.146 8.180 -0.000 0.000 0.649 36 K N -0.535 119.856 120.400 -0.016 0.000 3.551 36 K HA 0.782 5.093 4.320 -0.015 0.000 0.224 36 K C 0.503 177.098 176.600 -0.008 0.000 1.133 36 K CA 1.339 57.616 56.287 -0.016 0.000 1.644 36 K CB -0.016 32.471 32.500 -0.022 0.000 2.278 36 K HN 0.813 9.063 8.250 -0.000 0.000 0.616 37 R N 0.584 121.081 120.500 -0.005 0.000 2.924 37 R HA 0.280 4.611 4.340 -0.015 0.000 0.233 37 R C -0.284 176.024 176.300 0.013 0.000 1.685 37 R CA 0.419 56.522 56.100 0.005 0.000 1.462 37 R CB 0.104 30.408 30.300 0.007 0.000 1.542 37 R HN 0.912 9.182 8.270 -0.000 0.000 0.667 38 Q N 1.001 120.810 119.800 0.015 0.000 2.394 38 Q HA -0.117 4.214 4.340 -0.015 0.000 0.347 38 Q C -0.123 175.909 176.000 0.053 0.000 1.144 38 Q CA 1.116 56.934 55.803 0.025 0.000 1.050 38 Q CB 0.116 28.873 28.738 0.032 0.000 1.188 38 Q HN 0.461 8.731 8.270 -0.000 0.000 0.406 39 D N 0.930 121.367 120.400 0.062 0.000 2.210 39 D HA 0.391 5.021 4.640 -0.015 0.000 0.249 39 D C -0.629 175.821 176.300 0.250 0.000 1.062 39 D CA -0.084 53.991 54.000 0.126 0.000 0.891 39 D CB 0.841 41.661 40.800 0.033 0.000 1.186 39 D HN 0.673 9.043 8.370 -0.000 0.000 0.432 40 E N 1.238 121.618 120.200 0.301 0.000 2.299 40 E HA 0.442 4.783 4.350 -0.015 0.000 0.265 40 E C -0.773 176.019 176.600 0.320 0.000 0.911 40 E CA -0.879 55.693 56.400 0.288 0.000 0.789 40 E CB 1.556 31.362 29.700 0.177 0.000 1.246 40 E HN 0.222 8.582 8.360 -0.000 0.000 0.427 41 L N 2.294 123.562 121.223 0.076 0.000 2.326 41 L HA 0.420 4.750 4.340 -0.015 0.000 0.278 41 L C 0.168 177.057 176.870 0.031 0.000 1.092 41 L CA -0.379 54.380 54.840 -0.134 0.000 0.810 41 L CB -0.177 41.639 42.059 -0.405 0.000 1.153 41 L HN 0.490 8.720 8.230 -0.000 0.000 0.439 42 I N -0.169 120.451 120.570 0.084 0.000 2.707 42 I HA 0.765 4.926 4.170 -0.015 0.000 0.309 42 I C -0.721 175.507 176.117 0.184 0.000 1.001 42 I CA -1.052 60.363 61.300 0.191 0.000 1.129 42 I CB 2.099 40.262 38.000 0.273 0.000 1.308 42 I HN 0.228 8.438 8.210 -0.000 0.000 0.466 43 V N 5.668 125.743 119.914 0.268 0.000 2.378 43 V HA 0.385 4.496 4.120 -0.015 0.000 0.288 43 V C -0.037 176.241 176.094 0.306 0.000 1.016 43 V CA -0.439 61.990 62.300 0.215 0.000 0.840 43 V CB 1.198 33.113 31.823 0.152 0.000 0.994 43 V HN 0.524 8.714 8.190 -0.000 0.000 0.431 44 L N 4.666 126.056 121.223 0.278 0.000 2.283 44 L HA 0.465 4.796 4.340 -0.015 0.000 0.281 44 L C 0.456 177.446 176.870 0.200 0.000 1.033 44 L CA -0.205 54.817 54.840 0.302 0.000 0.848 44 L CB 0.783 43.009 42.059 0.279 0.000 1.226 44 L HN 0.579 8.809 8.230 -0.000 0.000 0.429 45 N N 3.075 121.883 118.700 0.180 0.000 2.420 45 N HA 0.143 4.874 4.740 -0.015 0.000 0.262 45 N C -1.051 174.434 175.510 -0.042 0.000 1.144 45 N CA -0.055 53.068 53.050 0.121 0.000 0.952 45 N CB 1.396 40.025 38.487 0.238 0.000 1.081 45 N HN 0.253 8.633 8.380 -0.000 0.000 0.480 46 V N 3.560 123.440 119.914 -0.056 0.000 2.305 46 V HA 0.098 4.208 4.120 -0.015 0.000 0.275 46 V C 0.898 176.920 176.094 -0.120 0.000 1.020 46 V CA -0.314 61.870 62.300 -0.193 0.000 0.811 46 V CB 0.463 32.086 31.823 -0.333 0.000 1.031 46 V HN 0.867 9.057 8.190 -0.000 0.000 0.439 47 S N 2.708 118.259 115.700 -0.249 0.000 3.270 47 S HA -0.206 4.255 4.470 -0.015 0.000 0.293 47 S C 1.208 175.876 174.600 0.113 0.000 1.278 47 S CA 1.848 60.045 58.200 -0.005 0.000 1.038 47 S CB -1.368 61.841 63.200 0.015 0.000 1.218 47 S HN 2.401 10.711 8.310 -0.000 0.000 0.659 48 G N 1.158 110.027 108.800 0.115 0.000 3.426 48 G HA2 -0.080 3.870 3.960 -0.015 0.000 0.196 48 G HA3 -0.080 3.870 3.960 -0.015 0.000 0.196 48 G C -0.161 174.753 174.900 0.023 0.000 1.763 48 G CA -0.212 44.942 45.100 0.090 0.000 1.210 48 G HN 0.676 8.966 8.290 -0.000 0.000 0.472 49 R N 1.807 122.295 120.500 -0.020 0.000 2.473 49 R HA 0.189 4.519 4.340 -0.015 0.000 0.315 49 R C 0.027 176.229 176.300 -0.165 0.000 0.972 49 R CA 0.115 56.124 56.100 -0.152 0.000 1.047 49 R CB 0.111 30.268 30.300 -0.238 0.000 0.932 49 R HN 0.376 8.646 8.270 -0.000 0.000 0.411 50 R N 3.709 124.097 120.500 -0.187 0.000 2.296 50 R HA 0.156 4.487 4.340 -0.015 0.000 0.327 50 R C -0.308 175.884 176.300 -0.180 0.000 1.137 50 R CA -0.203 55.840 56.100 -0.095 0.000 1.020 50 R CB 0.232 30.504 30.300 -0.047 0.000 1.110 50 R HN 0.316 8.586 8.270 -0.000 0.000 0.499 51 F N 1.467 121.375 119.950 -0.071 0.000 2.418 51 F HA 0.144 4.662 4.527 -0.015 0.000 0.341 51 F C 0.958 176.756 175.800 -0.002 0.000 1.120 51 F CA 0.332 58.310 58.000 -0.038 0.000 1.232 51 F CB 0.876 39.844 39.000 -0.054 0.000 1.175 51 F HN 0.220 8.520 8.300 -0.000 0.000 0.569 52 Q N 1.243 121.147 119.800 0.175 0.000 2.347 52 Q HA 0.558 4.889 4.340 -0.015 0.000 0.271 52 Q C -0.828 175.185 176.000 0.022 0.000 1.064 52 Q CA -0.802 55.037 55.803 0.060 0.000 0.800 52 Q CB 2.739 31.450 28.738 -0.045 0.000 1.304 52 Q HN 0.702 8.972 8.270 -0.000 0.000 0.438 53 T N 0.361 114.898 114.554 -0.027 0.000 2.821 53 T HA 0.458 4.798 4.350 -0.015 0.000 0.306 53 T C -1.788 172.869 174.700 -0.072 0.000 1.313 53 T CA -0.510 61.562 62.100 -0.045 0.000 1.012 53 T CB 0.702 69.611 68.868 0.069 0.000 1.298 53 T HN 0.480 8.720 8.240 -0.000 0.000 0.502 54 W N 3.437 124.787 121.300 0.084 0.000 2.253 54 W HA 0.403 5.056 4.660 -0.011 0.000 0.322 54 W C 1.907 178.468 176.519 0.070 0.000 1.342 54 W CA -0.512 56.878 57.345 0.075 0.000 1.218 54 W CB 0.578 30.078 29.460 0.067 0.000 1.205 54 W HN 0.741 8.921 8.180 -0.000 0.000 0.551 55 R N 0.720 121.434 120.500 0.357 0.000 2.096 55 R HA -0.229 4.102 4.340 -0.015 0.000 0.240 55 R C 2.098 178.509 176.300 0.186 0.000 1.139 55 R CA 2.498 58.728 56.100 0.216 0.000 0.952 55 R CB -0.592 29.821 30.300 0.189 0.000 0.854 55 R HN 0.716 8.986 8.270 -0.000 0.000 0.436 56 T N -1.648 113.021 114.554 0.191 0.000 2.699 56 T HA -0.165 4.176 4.350 -0.015 0.000 0.268 56 T C 1.861 176.656 174.700 0.159 0.000 1.036 56 T CA 1.985 64.165 62.100 0.133 0.000 1.147 56 T CB -0.896 68.017 68.868 0.075 0.000 0.862 56 T HN 0.269 8.509 8.240 -0.000 0.000 0.446 57 T N 2.535 117.220 114.554 0.218 0.000 2.699 57 T HA -0.006 4.334 4.350 -0.015 0.000 0.268 57 T C 1.890 176.762 174.700 0.287 0.000 1.036 57 T CA 1.328 63.567 62.100 0.233 0.000 1.147 57 T CB -0.497 68.522 68.868 0.251 0.000 0.862 57 T HN 0.337 8.577 8.240 -0.000 0.000 0.446 58 L N 0.489 121.839 121.223 0.212 0.000 2.072 58 L HA 0.001 4.332 4.340 -0.015 0.000 0.205 58 L C 2.596 179.672 176.870 0.343 0.000 1.079 58 L CA 1.260 56.232 54.840 0.221 0.000 0.752 58 L CB -0.643 41.410 42.059 -0.010 0.000 0.906 58 L HN 0.312 8.542 8.230 -0.000 0.000 0.436 59 E N 0.026 120.346 120.200 0.199 0.000 2.396 59 E HA -0.244 4.097 4.350 -0.015 0.000 0.200 59 E C 2.125 178.792 176.600 0.112 0.000 1.023 59 E CA 0.478 56.962 56.400 0.140 0.000 0.857 59 E CB -0.099 29.653 29.700 0.087 0.000 0.775 59 E HN 0.308 8.668 8.360 -0.000 0.000 0.525 60 R N 0.089 120.674 120.500 0.142 0.000 2.120 60 R HA -0.119 4.212 4.340 -0.015 0.000 0.234 60 R C 0.064 176.195 176.300 -0.282 0.000 1.123 60 R CA 1.056 57.126 56.100 -0.050 0.000 0.975 60 R CB 0.181 30.484 30.300 0.005 0.000 0.866 60 R HN 0.125 8.395 8.270 -0.000 0.000 0.446 61 Y N 0.914 121.179 120.300 -0.059 0.000 2.863 61 Y HA 0.367 4.909 4.550 -0.013 0.000 0.348 61 Y C -2.147 173.761 175.900 0.014 0.000 1.028 61 Y CA -3.243 54.803 58.100 -0.090 0.000 1.213 61 Y CB 1.010 39.325 38.460 -0.242 0.000 1.120 61 Y HN 0.095 8.375 8.280 -0.000 0.000 0.598 62 P HA 0.062 4.482 4.420 -0.000 0.000 0.275 62 P C 0.337 177.696 177.300 0.097 0.000 1.266 62 P CA 0.234 63.398 63.100 0.106 0.000 0.793 62 P CB 0.992 32.725 31.700 0.055 0.000 1.074 63 D N -2.506 117.945 120.400 0.084 0.000 3.076 63 D HA -0.134 4.497 4.640 -0.015 0.000 0.218 63 D C -0.842 175.499 176.300 0.068 0.000 1.156 63 D CA 1.495 55.535 54.000 0.066 0.000 0.921 63 D CB -2.581 38.246 40.800 0.046 0.000 1.113 63 D HN 0.544 8.914 8.370 -0.000 0.000 0.418 64 T N -3.153 111.463 114.554 0.103 0.000 2.861 64 T HA 0.582 4.923 4.350 -0.015 0.000 0.287 64 T C 1.654 176.424 174.700 0.116 0.000 1.003 64 T CA -0.269 61.885 62.100 0.091 0.000 0.977 64 T CB 1.941 70.868 68.868 0.098 0.000 0.996 64 T HN 0.094 8.334 8.240 -0.000 0.000 0.448 65 L N 1.414 122.668 121.223 0.050 0.000 2.173 65 L HA -0.330 4.001 4.340 -0.015 0.000 0.239 65 L C 2.082 178.985 176.870 0.056 0.000 1.123 65 L CA 2.193 57.045 54.840 0.020 0.000 0.847 65 L CB -0.514 41.486 42.059 -0.099 0.000 0.940 65 L HN 0.791 9.021 8.230 -0.000 0.000 0.450 66 L N -1.211 120.032 121.223 0.034 0.000 2.095 66 L HA -0.034 4.297 4.340 -0.015 0.000 0.204 66 L C 2.575 179.467 176.870 0.037 0.000 1.080 66 L CA 1.476 56.285 54.840 -0.053 0.000 0.759 66 L CB -1.175 40.702 42.059 -0.303 0.000 0.914 66 L HN 0.342 8.572 8.230 -0.000 0.000 0.439 67 G N -0.602 108.336 108.800 0.231 0.000 2.470 67 G HA2 -0.139 3.812 3.960 -0.015 0.000 0.220 67 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.220 67 G C 0.929 175.918 174.900 0.148 0.000 1.121 67 G CA 0.891 46.159 45.100 0.279 0.000 0.766 67 G HN 0.486 8.776 8.290 -0.000 0.000 0.553 68 S N -1.535 114.236 115.700 0.117 0.000 2.623 68 S HA 0.425 4.885 4.470 -0.015 0.000 0.287 68 S C 1.317 175.963 174.600 0.077 0.000 1.123 68 S CA 0.462 58.717 58.200 0.091 0.000 1.016 68 S CB 0.903 64.157 63.200 0.090 0.000 1.233 68 S HN -0.029 8.281 8.310 -0.000 0.000 0.512 69 T N -0.703 113.895 114.554 0.074 0.000 3.014 69 T HA 0.047 4.388 4.350 -0.015 0.000 0.263 69 T C 1.544 176.296 174.700 0.086 0.000 1.078 69 T CA 1.232 63.365 62.100 0.056 0.000 1.135 69 T CB -0.716 68.171 68.868 0.031 0.000 0.895 69 T HN 0.660 8.900 8.240 -0.000 0.000 0.480 70 E N 1.327 121.622 120.200 0.159 0.000 2.114 70 E HA -0.267 4.073 4.350 -0.015 0.000 0.199 70 E C 2.020 178.873 176.600 0.421 0.000 1.008 70 E CA 1.725 58.309 56.400 0.307 0.000 0.810 70 E CB -0.161 29.698 29.700 0.265 0.000 0.739 70 E HN 0.712 9.072 8.360 -0.000 0.000 0.456 71 K N 0.294 120.895 120.400 0.334 0.000 2.362 71 K HA -0.216 4.095 4.320 -0.015 0.000 0.202 71 K C 1.759 178.732 176.600 0.621 0.000 1.045 71 K CA 1.622 58.194 56.287 0.476 0.000 0.936 71 K CB -0.033 32.563 32.500 0.161 0.000 0.747 71 K HN -0.020 8.230 8.250 -0.000 0.000 0.467 72 E N 0.743 121.145 120.200 0.336 0.000 2.204 72 E HA -0.118 4.222 4.350 -0.015 0.000 0.195 72 E C 0.865 177.559 176.600 0.156 0.000 0.990 72 E CA 0.968 57.487 56.400 0.198 0.000 0.821 72 E CB -0.244 29.399 29.700 -0.094 0.000 0.750 72 E HN 0.471 8.831 8.360 -0.000 0.000 0.477 73 F N -1.351 118.794 119.950 0.324 0.000 2.771 73 F HA 0.048 4.565 4.527 -0.017 0.000 0.299 73 F C 0.784 176.534 175.800 -0.082 0.000 1.177 73 F CA 0.475 58.526 58.000 0.086 0.000 1.450 73 F CB 0.025 38.999 39.000 -0.044 0.000 1.114 73 F HN 0.010 8.310 8.300 -0.000 0.000 0.587 74 F N -2.317 117.850 119.950 0.363 0.000 2.683 74 F HA 0.211 4.730 4.527 -0.014 0.000 0.306 74 F C 0.308 176.201 175.800 0.155 0.000 1.102 74 F CA -0.940 57.178 58.000 0.197 0.000 1.244 74 F CB -0.359 38.627 39.000 -0.025 0.000 1.029 74 F HN -0.279 8.021 8.300 -0.000 0.000 0.545 75 F N 1.879 121.912 119.950 0.138 0.000 2.410 75 F HA 0.326 4.844 4.527 -0.016 0.000 0.348 75 F C 0.368 176.100 175.800 -0.113 0.000 1.106 75 F CA -0.533 57.359 58.000 -0.181 0.000 1.163 75 F CB 0.441 39.226 39.000 -0.359 0.000 1.129 75 F HN -0.170 8.130 8.300 -0.000 0.000 0.516 76 N N 4.774 123.020 118.700 -0.757 0.000 2.425 76 N HA 0.064 4.794 4.740 -0.015 0.000 0.268 76 N C 0.663 175.753 175.510 -0.701 0.000 0.991 76 N CA -0.073 52.658 53.050 -0.532 0.000 0.931 76 N CB 1.450 39.711 38.487 -0.377 0.000 1.130 76 N HN 0.783 9.163 8.380 -0.000 0.000 0.493 77 E N 2.636 122.659 120.200 -0.295 0.000 2.058 77 E HA -0.182 4.159 4.350 -0.015 0.000 0.194 77 E C 0.486 176.994 176.600 -0.154 0.000 0.997 77 E CA 1.845 58.169 56.400 -0.127 0.000 0.801 77 E CB 0.260 29.948 29.700 -0.021 0.000 0.746 77 E HN 0.636 8.996 8.360 -0.000 0.000 0.450 78 D N -0.835 119.468 120.400 -0.161 0.000 2.092 78 D HA -0.146 4.484 4.640 -0.015 0.000 0.203 78 D C 2.019 178.225 176.300 -0.157 0.000 0.978 78 D CA 2.127 56.051 54.000 -0.127 0.000 0.861 78 D CB -1.358 39.375 40.800 -0.111 0.000 1.005 78 D HN 0.377 8.747 8.370 -0.000 0.000 0.450 79 T N -0.789 113.650 114.554 -0.192 0.000 2.969 79 T HA -0.239 4.101 4.350 -0.015 0.000 0.271 79 T C 1.084 175.655 174.700 -0.214 0.000 1.127 79 T CA 1.496 63.489 62.100 -0.178 0.000 1.102 79 T CB -0.315 68.450 68.868 -0.171 0.000 0.855 79 T HN 0.041 8.281 8.240 -0.000 0.000 0.536 80 K N 1.572 121.773 120.400 -0.332 0.000 3.035 80 K HA -0.182 4.129 4.320 -0.015 0.000 0.262 80 K C -0.210 176.153 176.600 -0.396 0.000 1.024 80 K CA 1.366 57.446 56.287 -0.346 0.000 0.748 80 K CB -1.835 30.624 32.500 -0.069 0.000 1.247 80 K HN 0.971 9.221 8.250 -0.000 0.000 0.482 81 E N -1.140 118.653 120.200 -0.677 0.000 2.392 81 E HA 0.238 4.578 4.350 -0.015 0.000 0.279 81 E C -0.981 175.392 176.600 -0.379 0.000 0.964 81 E CA -1.137 55.069 56.400 -0.324 0.000 0.777 81 E CB 0.625 30.290 29.700 -0.058 0.000 1.249 81 E HN 0.054 8.414 8.360 -0.000 0.000 0.449 82 Y N 1.203 121.569 120.300 0.110 0.000 2.442 82 Y HA 0.296 4.836 4.550 -0.017 0.000 0.330 82 Y C -0.295 175.578 175.900 -0.046 0.000 1.129 82 Y CA -0.079 58.067 58.100 0.078 0.000 1.365 82 Y CB 0.506 39.099 38.460 0.220 0.000 1.233 82 Y HN 0.430 8.710 8.280 -0.000 0.000 0.529 83 F N 4.837 124.661 119.950 -0.212 0.000 2.507 83 F HA 0.662 5.181 4.527 -0.013 0.000 0.325 83 F C -1.886 173.731 175.800 -0.304 0.000 1.116 83 F CA -1.559 56.340 58.000 -0.167 0.000 0.930 83 F CB 0.711 39.665 39.000 -0.076 0.000 1.146 83 F HN 0.253 8.553 8.300 -0.000 0.000 0.447 84 F N 4.408 123.981 119.950 -0.627 0.000 2.518 84 F HA 0.253 4.769 4.527 -0.019 0.000 0.323 84 F C 0.212 175.589 175.800 -0.707 0.000 1.129 84 F CA -0.955 56.846 58.000 -0.331 0.000 0.920 84 F CB 1.421 40.368 39.000 -0.087 0.000 1.160 84 F HN 0.369 8.669 8.300 -0.000 0.000 0.440 85 D N 2.691 123.022 120.400 -0.115 0.000 2.870 85 D HA 0.096 4.727 4.640 -0.015 0.000 0.241 85 D C 0.282 176.559 176.300 -0.038 0.000 1.234 85 D CA 0.092 54.083 54.000 -0.016 0.000 0.844 85 D CB -0.034 40.931 40.800 0.274 0.000 1.051 85 D HN 0.204 8.574 8.370 -0.000 0.000 0.469 86 R N 0.027 120.476 120.500 -0.086 0.000 2.705 86 R HA 0.322 4.652 4.340 -0.015 0.000 0.246 86 R C -0.147 176.147 176.300 -0.010 0.000 1.142 86 R CA -0.875 55.166 56.100 -0.098 0.000 1.114 86 R CB -0.507 29.684 30.300 -0.182 0.000 1.256 86 R HN 0.108 8.378 8.270 -0.000 0.000 0.536 87 D N 1.462 121.878 120.400 0.028 0.000 2.450 87 D HA 0.021 4.651 4.640 -0.015 0.000 0.247 87 D C -1.305 175.068 176.300 0.121 0.000 1.162 87 D CA -1.025 53.022 54.000 0.077 0.000 0.879 87 D CB 0.926 41.783 40.800 0.094 0.000 1.163 87 D HN 0.109 8.479 8.370 -0.000 0.000 0.472 88 P HA -0.093 4.327 4.420 -0.000 0.000 0.221 88 P C 0.993 178.461 177.300 0.280 0.000 1.155 88 P CA 0.550 63.773 63.100 0.204 0.000 0.812 88 P CB 0.340 32.159 31.700 0.198 0.000 0.801 89 E N 0.791 121.124 120.200 0.222 0.000 2.017 89 E HA -0.119 4.221 4.350 -0.015 0.000 0.193 89 E C 2.049 178.780 176.600 0.218 0.000 0.997 89 E CA 1.175 57.715 56.400 0.233 0.000 0.804 89 E CB -1.386 28.439 29.700 0.209 0.000 0.757 89 E HN -0.106 8.254 8.360 -0.000 0.000 0.448 90 V N 0.682 120.710 119.914 0.189 0.000 2.407 90 V HA -0.217 3.894 4.120 -0.015 0.000 0.248 90 V C 2.201 178.331 176.094 0.061 0.000 1.055 90 V CA 1.860 64.259 62.300 0.166 0.000 1.049 90 V CB -0.650 31.293 31.823 0.201 0.000 0.662 90 V HN 0.342 8.532 8.190 -0.000 0.000 0.455 91 F N 0.816 120.675 119.950 -0.153 0.000 2.184 91 F HA -0.283 4.230 4.527 -0.022 0.000 0.301 91 F C 2.529 178.046 175.800 -0.472 0.000 1.076 91 F CA 1.812 59.537 58.000 -0.457 0.000 1.295 91 F CB -0.156 38.505 39.000 -0.566 0.000 1.026 91 F HN 0.007 8.307 8.300 -0.000 0.000 0.494 92 R N -0.644 119.880 120.500 0.042 0.000 2.113 92 R HA -0.266 4.065 4.340 -0.015 0.000 0.244 92 R C 2.255 178.554 176.300 -0.001 0.000 1.142 92 R CA 2.138 58.303 56.100 0.108 0.000 0.953 92 R CB -1.024 29.417 30.300 0.234 0.000 0.860 92 R HN 0.399 8.669 8.270 -0.000 0.000 0.438 93 C N -0.709 118.589 119.300 -0.004 0.000 2.453 93 C HA -0.030 4.420 4.460 -0.015 0.000 0.277 93 C C 2.651 177.599 174.990 -0.071 0.000 1.262 93 C CA 0.214 59.252 59.018 0.033 0.000 1.718 93 C CB -0.723 27.093 27.740 0.127 0.000 2.031 93 C HN 0.316 8.546 8.230 -0.000 0.000 0.480 94 V N 1.120 120.855 119.914 -0.299 0.000 2.282 94 V HA -0.239 3.871 4.120 -0.015 0.000 0.249 94 V C 2.433 178.329 176.094 -0.330 0.000 1.057 94 V CA 2.133 64.157 62.300 -0.460 0.000 1.032 94 V CB -0.823 30.405 31.823 -0.991 0.000 0.645 94 V HN 0.473 8.663 8.190 -0.000 0.000 0.447 95 L N 0.540 121.437 121.223 -0.544 0.000 2.017 95 L HA -0.115 4.215 4.340 -0.015 0.000 0.208 95 L C 2.209 179.078 176.870 -0.001 0.000 1.073 95 L CA 1.875 56.516 54.840 -0.332 0.000 0.745 95 L CB -1.178 40.724 42.059 -0.261 0.000 0.894 95 L HN 0.323 8.553 8.230 -0.000 0.000 0.432 96 N N -1.009 117.713 118.700 0.037 0.000 2.348 96 N HA -0.243 4.487 4.740 -0.015 0.000 0.185 96 N C 1.861 177.451 175.510 0.133 0.000 1.019 96 N CA 1.416 54.534 53.050 0.114 0.000 0.880 96 N CB -0.221 38.349 38.487 0.139 0.000 0.965 96 N HN 0.449 8.829 8.380 -0.000 0.000 0.437 97 F N 0.650 120.584 119.950 -0.027 0.000 2.186 97 F HA -0.155 4.360 4.527 -0.019 0.000 0.299 97 F C 1.688 177.401 175.800 -0.144 0.000 1.090 97 F CA 1.083 59.002 58.000 -0.135 0.000 1.307 97 F CB -0.255 38.582 39.000 -0.270 0.000 1.019 97 F HN -0.056 8.244 8.300 -0.000 0.000 0.489 98 Y N 0.592 120.756 120.300 -0.226 0.000 2.373 98 Y HA -0.046 4.495 4.550 -0.015 0.000 0.293 98 Y C 2.385 178.237 175.900 -0.080 0.000 1.129 98 Y CA 1.078 59.070 58.100 -0.181 0.000 1.226 98 Y CB -0.532 37.908 38.460 -0.032 0.000 1.000 98 Y HN -0.001 8.279 8.280 -0.000 0.000 0.549 99 R N -0.241 120.317 120.500 0.097 0.000 2.056 99 R HA 0.012 4.342 4.340 -0.015 0.000 0.220 99 R C 0.907 177.229 176.300 0.037 0.000 1.187 99 R CA 1.297 57.453 56.100 0.093 0.000 0.932 99 R CB -1.029 29.339 30.300 0.114 0.000 0.821 99 R HN 0.174 8.444 8.270 -0.000 0.000 0.449 100 T N -1.385 113.184 114.554 0.025 0.000 2.899 100 T HA 0.200 4.541 4.350 -0.015 0.000 0.295 100 T C 1.418 176.046 174.700 -0.119 0.000 1.033 100 T CA -0.327 61.771 62.100 -0.004 0.000 1.084 100 T CB 1.574 70.477 68.868 0.059 0.000 0.979 100 T HN 0.373 8.613 8.240 -0.000 0.000 0.532 101 G N 1.092 109.818 108.800 -0.124 0.000 2.462 101 G HA2 -0.110 3.840 3.960 -0.015 0.000 0.220 101 G HA3 -0.110 3.840 3.960 -0.015 0.000 0.220 101 G C 0.412 175.127 174.900 -0.308 0.000 1.121 101 G CA 0.284 45.250 45.100 -0.223 0.000 0.758 101 G HN 0.745 9.035 8.290 -0.000 0.000 0.559 102 K N -0.039 120.265 120.400 -0.160 0.000 2.276 102 K HA 0.454 4.765 4.320 -0.015 0.000 0.283 102 K C -0.920 175.620 176.600 -0.100 0.000 1.044 102 K CA -0.746 55.439 56.287 -0.170 0.000 0.944 102 K CB 2.087 34.406 32.500 -0.301 0.000 1.012 102 K HN 0.074 8.324 8.250 -0.000 0.000 0.472 103 L N 4.276 125.530 121.223 0.051 0.000 2.257 103 L HA 0.207 4.537 4.340 -0.015 0.000 0.290 103 L C -0.800 175.968 176.870 -0.170 0.000 1.044 103 L CA -0.020 54.833 54.840 0.021 0.000 0.810 103 L CB 0.263 42.234 42.059 -0.147 0.000 1.193 103 L HN 0.563 8.793 8.230 -0.000 0.000 0.425 104 H N 4.083 123.218 119.070 0.108 0.000 2.463 104 H HA 0.184 4.731 4.556 -0.015 0.000 0.332 104 H C -1.356 174.024 175.328 0.086 0.000 1.127 104 H CA -0.371 55.725 56.048 0.080 0.000 1.238 104 H CB 1.523 31.312 29.762 0.044 0.000 1.478 104 H HN 0.615 8.895 8.280 -0.000 0.000 0.499 105 Y N 5.240 125.558 120.300 0.028 0.000 2.477 105 Y HA 0.206 4.751 4.550 -0.007 0.000 0.349 105 Y C -2.131 173.614 175.900 -0.258 0.000 0.977 105 Y CA -2.938 55.029 58.100 -0.221 0.000 1.214 105 Y CB 0.680 39.062 38.460 -0.130 0.000 1.124 105 Y HN 0.351 8.631 8.280 -0.000 0.000 0.521 106 P HA 0.025 4.445 4.420 -0.000 0.000 0.258 106 P C 0.287 176.812 177.300 -1.292 0.000 1.214 106 P CA 0.311 62.831 63.100 -0.968 0.000 0.872 106 P CB 0.021 31.036 31.700 -1.141 0.000 0.890 107 R N 2.614 122.683 120.500 -0.719 0.000 2.500 107 R HA -0.091 4.239 4.340 -0.015 0.000 0.212 107 R C 0.895 177.052 176.300 -0.238 0.000 1.330 107 R CA 1.282 57.096 56.100 -0.476 0.000 1.262 107 R CB -2.041 28.176 30.300 -0.138 0.000 0.998 107 R HN 0.759 9.029 8.270 -0.000 0.000 0.484 108 Y N -4.030 116.079 120.300 -0.318 0.000 2.723 108 Y HA 0.413 4.963 4.550 -0.000 0.000 0.272 108 Y C 0.503 176.325 175.900 -0.129 0.000 1.142 108 Y CA -1.040 56.962 58.100 -0.164 0.000 1.217 108 Y CB 0.113 38.502 38.460 -0.118 0.000 1.391 108 Y HN 0.065 8.345 8.280 -0.000 0.000 0.479 109 E N 1.722 121.598 120.200 -0.540 0.000 2.422 109 E HA -0.004 4.336 4.350 -0.015 0.000 0.260 109 E C -0.274 176.301 176.600 -0.043 0.000 1.108 109 E CA 0.250 56.516 56.400 -0.223 0.000 0.943 109 E CB 1.332 30.804 29.700 -0.381 0.000 0.961 109 E HN 0.489 8.849 8.360 -0.000 0.000 0.443 110 C N 4.728 124.069 119.300 0.069 0.000 2.593 110 C HA 0.106 4.556 4.460 -0.015 0.000 0.409 110 C C 2.280 177.381 174.990 0.184 0.000 1.304 110 C CA -0.879 58.208 59.018 0.116 0.000 2.007 110 C CB -0.910 26.886 27.740 0.094 0.000 2.614 110 C HN 0.673 8.903 8.230 -0.000 0.000 0.585 111 I N 4.425 125.101 120.570 0.177 0.000 2.053 111 I HA -0.174 3.987 4.170 -0.015 0.000 0.236 111 I C 2.706 178.945 176.117 0.203 0.000 1.038 111 I CA 2.422 63.820 61.300 0.164 0.000 1.304 111 I CB -1.644 36.330 38.000 -0.044 0.000 1.023 111 I HN 0.967 9.177 8.210 -0.000 0.000 0.395 112 S N 0.397 116.163 115.700 0.111 0.000 2.380 112 S HA -0.242 4.219 4.470 -0.015 0.000 0.229 112 S C 2.195 176.870 174.600 0.125 0.000 1.043 112 S CA 1.901 60.158 58.200 0.094 0.000 1.038 112 S CB -0.353 62.881 63.200 0.056 0.000 0.872 112 S HN 0.521 8.831 8.310 -0.000 0.000 0.456 113 A N -0.288 122.618 122.820 0.143 0.000 1.948 113 A HA -0.135 4.176 4.320 -0.015 0.000 0.220 113 A C 2.033 179.735 177.584 0.198 0.000 1.177 113 A CA 1.906 54.031 52.037 0.146 0.000 0.636 113 A CB -0.863 18.222 19.000 0.141 0.000 0.815 113 A HN 0.949 9.099 8.150 -0.000 0.000 0.449 114 Y N -0.852 119.501 120.300 0.089 0.000 2.462 114 Y HA 0.138 4.677 4.550 -0.018 0.000 0.253 114 Y C 1.258 177.208 175.900 0.082 0.000 1.095 114 Y CA 0.501 58.657 58.100 0.093 0.000 1.283 114 Y CB 0.412 38.948 38.460 0.125 0.000 1.138 114 Y HN 0.214 8.494 8.280 -0.000 0.000 0.522 115 D N 0.956 121.401 120.400 0.074 0.000 2.103 115 D HA -0.155 4.475 4.640 -0.015 0.000 0.199 115 D C 1.379 177.648 176.300 -0.052 0.000 0.978 115 D CA 1.624 55.598 54.000 -0.043 0.000 0.829 115 D CB -0.365 40.476 40.800 0.068 0.000 0.981 115 D HN 0.371 8.741 8.370 -0.000 0.000 0.464 116 D N 0.873 121.279 120.400 0.009 0.000 2.154 116 D HA -0.165 4.466 4.640 -0.015 0.000 0.190 116 D C 1.979 178.279 176.300 -0.000 0.000 1.003 116 D CA 1.057 55.065 54.000 0.012 0.000 0.849 116 D CB -0.090 40.725 40.800 0.026 0.000 0.942 116 D HN 0.222 8.591 8.370 -0.000 0.000 0.446 117 E N -0.010 120.188 120.200 -0.003 0.000 2.047 117 E HA -0.093 4.248 4.350 -0.015 0.000 0.191 117 E C 2.558 179.198 176.600 0.066 0.000 0.987 117 E CA 0.311 56.732 56.400 0.035 0.000 0.799 117 E CB -0.333 29.433 29.700 0.111 0.000 0.752 117 E HN 0.362 8.722 8.360 -0.000 0.000 0.449 118 L N 0.669 121.827 121.223 -0.107 0.000 2.079 118 L HA -0.188 4.143 4.340 -0.015 0.000 0.210 118 L C 2.569 179.386 176.870 -0.088 0.000 1.081 118 L CA 1.151 55.892 54.840 -0.166 0.000 0.752 118 L CB -0.540 41.288 42.059 -0.386 0.000 0.896 118 L HN 0.071 8.301 8.230 -0.000 0.000 0.433 119 A N -0.361 122.420 122.820 -0.065 0.000 1.933 119 A HA -0.252 4.059 4.320 -0.015 0.000 0.218 119 A C 2.152 179.717 177.584 -0.032 0.000 1.175 119 A CA 1.375 53.385 52.037 -0.045 0.000 0.628 119 A CB -0.736 18.251 19.000 -0.022 0.000 0.814 119 A HN 0.392 8.542 8.150 -0.000 0.000 0.444 120 F N -0.438 119.395 119.950 -0.194 0.000 2.075 120 F HA -0.188 4.332 4.527 -0.012 0.000 0.297 120 F C 1.928 177.512 175.800 -0.360 0.000 1.113 120 F CA 1.816 59.629 58.000 -0.311 0.000 1.218 120 F CB -0.360 38.336 39.000 -0.506 0.000 0.984 120 F HN 0.301 8.601 8.300 -0.000 0.000 0.472 121 Y N 0.469 120.751 120.300 -0.030 0.000 2.578 121 Y HA 0.210 4.751 4.550 -0.015 0.000 0.297 121 Y C 1.898 177.687 175.900 -0.185 0.000 1.176 121 Y CA 0.514 58.507 58.100 -0.179 0.000 1.315 121 Y CB -0.658 37.685 38.460 -0.194 0.000 1.031 121 Y HN 0.273 8.553 8.280 -0.000 0.000 0.524 122 G N 0.397 109.153 108.800 -0.073 0.000 2.137 122 G HA2 -0.287 3.663 3.960 -0.015 0.000 0.237 122 G HA3 -0.287 3.663 3.960 -0.015 0.000 0.237 122 G C -0.280 174.553 174.900 -0.111 0.000 1.002 122 G CA -0.154 44.896 45.100 -0.083 0.000 0.702 122 G HN 0.215 8.505 8.290 -0.000 0.000 0.515 123 I N 1.118 121.585 120.570 -0.172 0.000 2.359 123 I HA 0.394 4.555 4.170 -0.015 0.000 0.294 123 I C 0.760 176.706 176.117 -0.285 0.000 0.987 123 I CA -0.904 60.206 61.300 -0.316 0.000 1.225 123 I CB 1.383 39.070 38.000 -0.522 0.000 1.366 123 I HN -0.044 8.166 8.210 -0.000 0.000 0.466 124 L N 9.337 130.400 121.223 -0.267 0.000 2.367 124 L HA 0.195 4.525 4.340 -0.015 0.000 0.275 124 L C -1.030 175.691 176.870 -0.247 0.000 1.129 124 L CA -1.164 53.555 54.840 -0.203 0.000 0.839 124 L CB 0.687 42.662 42.059 -0.139 0.000 1.133 124 L HN 0.412 8.642 8.230 -0.000 0.000 0.453 125 P HA -0.241 4.179 4.420 -0.000 0.000 0.224 125 P C 0.238 177.345 177.300 -0.321 0.000 1.153 125 P CA 1.589 64.556 63.100 -0.222 0.000 0.947 125 P CB 0.161 31.821 31.700 -0.067 0.000 0.790 126 E N -1.014 119.062 120.200 -0.206 0.000 3.351 126 E HA 0.284 4.625 4.350 -0.015 0.000 0.220 126 E C 0.518 177.031 176.600 -0.145 0.000 1.150 126 E CA -0.236 56.047 56.400 -0.194 0.000 1.359 126 E CB -0.660 28.984 29.700 -0.094 0.000 1.365 126 E HN 0.224 8.584 8.360 -0.000 0.000 0.434 127 I N 1.017 121.474 120.570 -0.188 0.000 3.735 127 I HA 0.107 4.267 4.170 -0.015 0.000 0.310 127 I C 0.595 176.642 176.117 -0.117 0.000 1.270 127 I CA -0.243 60.981 61.300 -0.127 0.000 1.207 127 I CB -0.188 37.720 38.000 -0.152 0.000 1.013 127 I HN 0.415 8.625 8.210 -0.000 0.000 0.452 128 I N 2.002 122.468 120.570 -0.172 0.000 2.683 128 I HA 0.039 4.200 4.170 -0.015 0.000 0.286 128 I C 1.433 177.503 176.117 -0.078 0.000 1.175 128 I CA 0.017 61.229 61.300 -0.146 0.000 1.429 128 I CB 0.286 38.163 38.000 -0.205 0.000 1.371 128 I HN 0.115 8.325 8.210 -0.000 0.000 0.569 129 G N 3.888 112.643 108.800 -0.075 0.000 2.716 129 G HA2 -0.031 3.920 3.960 -0.015 0.000 0.251 129 G HA3 -0.031 3.920 3.960 -0.015 0.000 0.251 129 G C 0.362 175.263 174.900 0.001 0.000 1.224 129 G CA -0.308 44.768 45.100 -0.040 0.000 0.891 129 G HN 0.722 9.012 8.290 -0.000 0.000 0.561 130 D N -0.991 119.419 120.400 0.018 0.000 2.219 130 D HA -0.140 4.490 4.640 -0.015 0.000 0.205 130 D C 2.552 178.885 176.300 0.055 0.000 0.970 130 D CA 1.552 55.571 54.000 0.032 0.000 0.851 130 D CB -0.199 40.618 40.800 0.028 0.000 0.943 130 D HN 0.452 8.822 8.370 -0.000 0.000 0.488 131 C N -1.022 118.323 119.300 0.076 0.000 2.422 131 C HA -0.017 4.434 4.460 -0.015 0.000 0.279 131 C C 2.455 177.518 174.990 0.121 0.000 1.305 131 C CA -0.133 58.947 59.018 0.103 0.000 1.757 131 C CB -1.050 26.779 27.740 0.148 0.000 1.962 131 C HN 0.358 8.588 8.230 -0.000 0.000 0.499 132 C N -1.320 118.059 119.300 0.131 0.000 3.123 132 C HA 0.275 4.726 4.460 -0.015 0.000 0.399 132 C C 3.143 178.228 174.990 0.159 0.000 1.320 132 C CA 0.555 59.678 59.018 0.175 0.000 1.949 132 C CB -1.550 26.323 27.740 0.221 0.000 2.692 132 C HN 0.692 8.922 8.230 -0.000 0.000 0.623 133 Y N 0.956 121.314 120.300 0.096 0.000 2.569 133 Y HA -0.105 4.435 4.550 -0.015 0.000 0.293 133 Y C 2.158 178.126 175.900 0.115 0.000 1.144 133 Y CA 1.674 59.834 58.100 0.100 0.000 1.321 133 Y CB -0.646 37.839 38.460 0.042 0.000 0.982 133 Y HN 0.448 8.728 8.280 -0.000 0.000 0.558 134 E N -0.331 119.927 120.200 0.097 0.000 2.028 134 E HA -0.145 4.195 4.350 -0.015 0.000 0.191 134 E C 1.878 178.527 176.600 0.082 0.000 0.988 134 E CA 1.103 57.550 56.400 0.077 0.000 0.799 134 E CB -0.171 29.571 29.700 0.069 0.000 0.755 134 E HN 0.740 9.100 8.360 -0.000 0.000 0.447 135 E N -0.165 120.111 120.200 0.126 0.000 2.285 135 E HA -0.101 4.240 4.350 -0.015 0.000 0.194 135 E C 1.813 178.460 176.600 0.077 0.000 0.997 135 E CA 0.137 56.624 56.400 0.146 0.000 0.845 135 E CB -0.108 29.738 29.700 0.244 0.000 0.782 135 E HN 0.335 8.695 8.360 -0.000 0.000 0.491 136 Y N 1.483 121.706 120.300 -0.129 0.000 2.293 136 Y HA -0.254 4.285 4.550 -0.018 0.000 0.291 136 Y C 2.411 178.188 175.900 -0.205 0.000 1.137 136 Y CA 2.348 60.229 58.100 -0.364 0.000 1.202 136 Y CB 0.062 38.351 38.460 -0.286 0.000 0.990 136 Y HN -0.006 8.274 8.280 -0.000 0.000 0.537 137 K N 0.206 120.561 120.400 -0.075 0.000 1.973 137 K HA -0.177 4.134 4.320 -0.015 0.000 0.210 137 K C 1.640 178.164 176.600 -0.127 0.000 1.045 137 K CA 1.978 58.200 56.287 -0.109 0.000 0.937 137 K CB -1.391 31.098 32.500 -0.019 0.000 0.721 137 K HN 0.403 8.653 8.250 -0.000 0.000 0.438 138 D N 0.051 120.414 120.400 -0.062 0.000 2.403 138 D HA -0.064 4.567 4.640 -0.015 0.000 0.227 138 D C 1.071 177.340 176.300 -0.052 0.000 0.995 138 D CA 1.041 55.017 54.000 -0.041 0.000 0.928 138 D CB 0.037 40.835 40.800 -0.003 0.000 0.887 138 D HN 0.663 9.033 8.370 -0.000 0.000 0.529 139 R N -2.497 117.944 120.500 -0.098 0.000 2.661 139 R HA 0.500 4.831 4.340 -0.015 0.000 0.429 139 R C 0.150 176.341 176.300 -0.183 0.000 1.044 139 R CA -0.529 55.515 56.100 -0.093 0.000 1.065 139 R CB 0.199 30.492 30.300 -0.012 0.000 1.377 139 R HN -0.072 8.198 8.270 -0.000 0.000 0.600 140 K N 0.000 120.248 120.400 -0.253 0.000 2.780 140 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 140 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 140 K CB 0.000 32.154 32.500 -0.576 0.000 1.064 140 K HN 0.000 8.250 8.250 -0.000 0.000 0.543