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 1hov_3_A DATA FIRST_RESID 1 DATA SEQUENCE MYNFFPRKPK WDKNQITYRI IGYTPDLDPE TVDDAFARAF QVWSDVTPLR DATA SEQUENCE FSRIHDGEAD IMINFGRWEH GDGYPFDGKD GLLAHAFAPG TGVGGDSHFD DATA SEQUENCE DDELWTNTSA NYSLFLVAAH EFGHAMGLEH SQDPGALMAP IYTYTKNFRL DATA SEQUENCE SQDDIKGIQE LYG 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 M HA 0.000 4.513 4.480 0.054 0.000 0.227 1 M C 0.000 176.431 176.300 0.218 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 Y N 1.332 121.645 120.300 0.022 0.000 2.605 2 Y HA -0.110 4.496 4.550 0.094 0.000 0.025 2 Y C -1.790 174.170 175.900 0.101 0.000 1.812 2 Y CA -0.283 57.858 58.100 0.069 0.000 1.350 2 Y CB -0.315 38.167 38.460 0.036 0.000 2.002 2 Y HN -0.094 8.375 8.280 0.314 0.000 0.268 3 N N 2.274 121.066 118.700 0.154 0.000 2.467 3 N HA 0.011 4.730 4.740 -0.035 0.000 0.278 3 N C -1.546 173.952 175.510 -0.019 0.000 1.306 3 N CA -0.147 52.918 53.050 0.026 0.000 0.905 3 N CB 0.332 38.798 38.487 -0.035 0.000 1.236 3 N HN 0.125 8.608 8.380 0.171 0.000 0.509 4 F N -0.602 119.236 119.950 -0.187 0.000 2.525 4 F HA 0.103 4.576 4.527 -0.091 0.000 0.346 4 F C -0.240 175.672 175.800 0.186 0.000 1.072 4 F CA -0.435 57.513 58.000 -0.086 0.000 1.033 4 F CB 1.598 40.480 39.000 -0.197 0.000 1.324 4 F HN -0.788 7.596 8.300 0.260 0.071 0.491 5 F N -2.187 117.819 119.950 0.093 0.000 1.660 5 F HA -0.047 4.531 4.527 0.085 0.000 0.330 5 F C -2.135 173.672 175.800 0.011 0.000 1.169 5 F CA 0.487 58.518 58.000 0.051 0.000 1.240 5 F CB -1.064 37.946 39.000 0.016 0.000 1.856 5 F HN 0.017 8.505 8.300 0.314 0.000 0.202 6 P HA 0.250 4.636 4.420 -0.056 0.000 0.284 6 P C -1.010 176.270 177.300 -0.034 0.000 1.343 6 P CA -0.250 62.838 63.100 -0.020 0.000 0.826 6 P CB -0.213 31.451 31.700 -0.060 0.000 0.956 7 R N 0.509 120.986 120.500 -0.038 0.000 3.039 7 R HA 0.195 4.535 4.340 0.001 0.000 0.336 7 R C -0.482 175.772 176.300 -0.076 0.000 1.258 7 R CA -0.517 55.569 56.100 -0.024 0.000 1.125 7 R CB -0.400 29.901 30.300 0.003 0.000 1.427 7 R HN 0.257 8.493 8.270 -0.058 0.000 0.588 8 K N 1.527 121.848 120.400 -0.131 0.000 2.110 8 K HA 0.379 4.610 4.320 -0.148 0.000 0.263 8 K C -1.270 175.214 176.600 -0.194 0.000 0.975 8 K CA -2.420 53.755 56.287 -0.186 0.000 0.895 8 K CB 1.043 33.366 32.500 -0.295 0.000 1.060 8 K HN -0.426 7.650 8.250 -0.140 0.089 0.448 9 P HA 0.088 4.428 4.420 -0.133 0.000 0.232 9 P C -0.831 176.342 177.300 -0.212 0.000 1.738 9 P CA -0.884 62.123 63.100 -0.155 0.000 0.948 9 P CB -1.258 30.379 31.700 -0.106 0.000 1.943 10 K N -0.315 119.920 120.400 -0.275 0.000 2.275 10 K HA -0.406 3.665 4.320 -0.415 0.000 0.310 10 K C -0.402 175.976 176.600 -0.370 0.000 1.588 10 K CA 1.779 57.867 56.287 -0.332 0.000 0.826 10 K CB -0.183 32.193 32.500 -0.207 0.000 0.952 10 K HN 0.163 8.170 8.250 -0.259 0.088 0.889 11 W N -0.927 120.328 121.300 -0.075 0.000 2.311 11 W HA 0.088 4.739 4.660 -0.015 0.000 0.317 11 W C -0.525 175.977 176.519 -0.028 0.000 1.065 11 W CA -1.089 56.239 57.345 -0.028 0.000 1.364 11 W CB 0.543 30.003 29.460 0.001 0.000 1.233 11 W HN 0.166 8.336 8.180 -0.017 0.000 0.409 12 D N 6.670 127.233 120.400 0.271 0.000 2.505 12 D HA 0.169 4.826 4.640 0.029 0.000 0.242 12 D C -1.201 175.300 176.300 0.336 0.000 1.136 12 D CA -0.380 53.723 54.000 0.172 0.000 0.954 12 D CB -0.498 40.327 40.800 0.042 0.000 1.002 12 D HN 0.164 8.714 8.370 0.300 0.000 0.512 13 K N 1.014 121.688 120.400 0.457 0.000 2.385 13 K HA 0.269 4.741 4.320 0.252 0.000 0.248 13 K C -1.077 175.715 176.600 0.320 0.000 0.955 13 K CA -1.128 55.346 56.287 0.312 0.000 0.816 13 K CB 2.409 35.024 32.500 0.192 0.000 1.250 13 K HN -0.660 7.957 8.250 0.613 0.000 0.434 14 N N 0.694 119.511 118.700 0.195 0.000 2.174 14 N HA -0.132 4.662 4.740 0.090 0.000 0.191 14 N C 0.742 176.321 175.510 0.114 0.000 1.059 14 N CA 1.473 54.594 53.050 0.118 0.000 0.889 14 N CB 0.331 38.861 38.487 0.073 0.000 1.069 14 N HN 0.265 8.741 8.380 0.160 0.000 0.461 15 Q N 0.485 120.330 119.800 0.076 0.000 2.242 15 Q HA -0.131 4.489 4.340 0.060 -0.244 0.284 15 Q C -0.666 175.401 176.000 0.112 0.000 1.130 15 Q CA 0.839 56.684 55.803 0.069 0.000 0.940 15 Q CB -0.821 27.931 28.738 0.024 0.000 1.146 15 Q HN 0.020 8.325 8.270 0.059 0.000 0.388 16 I N 5.158 125.864 120.570 0.227 0.000 2.603 16 I HA 0.248 4.449 4.170 0.052 0.000 0.300 16 I C -1.771 174.400 176.117 0.091 0.000 1.017 16 I CA -1.119 60.277 61.300 0.161 0.000 1.098 16 I CB 3.936 42.058 38.000 0.204 0.000 1.279 16 I HN 0.521 8.827 8.210 0.337 0.105 0.437 17 T N 2.446 116.983 114.554 -0.029 0.000 2.863 17 T HA 0.847 5.311 4.350 -0.172 -0.218 0.285 17 T C -0.730 173.911 174.700 -0.098 0.000 1.009 17 T CA -2.189 59.837 62.100 -0.122 0.000 0.989 17 T CB 2.217 70.996 68.868 -0.149 0.000 1.004 17 T HN 0.064 8.267 8.240 -0.062 0.000 0.455 18 Y N -1.095 119.129 120.300 -0.126 0.000 2.805 18 Y HA 0.622 5.260 4.550 -0.134 -0.168 0.323 18 Y C -3.105 172.735 175.900 -0.100 0.000 1.279 18 Y CA -2.224 55.798 58.100 -0.129 0.000 1.103 18 Y CB 3.175 41.541 38.460 -0.158 0.000 1.324 18 Y HN 0.494 8.335 8.280 -0.733 0.000 0.498 19 R N -2.729 117.907 120.500 0.227 0.000 2.594 19 R HA 0.330 4.670 4.340 0.001 0.000 0.265 19 R C -2.209 174.168 176.300 0.129 0.000 1.070 19 R CA -0.561 55.593 56.100 0.089 0.000 0.909 19 R CB 3.922 34.210 30.300 -0.020 0.000 1.243 19 R HN 0.194 8.650 8.270 0.311 0.000 0.455 20 I N 2.165 122.773 120.570 0.064 0.000 2.488 20 I HA 0.249 4.556 4.170 -0.027 -0.152 0.299 20 I C -0.056 175.962 176.117 -0.166 0.000 0.984 20 I CA -0.556 60.707 61.300 -0.062 0.000 1.250 20 I CB 1.517 39.435 38.000 -0.136 0.000 1.389 20 I HN 0.338 8.587 8.210 0.065 0.000 0.488 21 I N 2.375 122.806 120.570 -0.232 0.000 3.728 21 I HA -0.027 4.032 4.170 -0.185 0.000 0.307 21 I C -0.558 175.346 176.117 -0.355 0.000 1.276 21 I CA 0.110 61.242 61.300 -0.279 0.000 1.285 21 I CB 0.204 38.008 38.000 -0.327 0.000 1.038 21 I HN 0.717 8.682 8.210 -0.220 0.112 0.445 22 G N -3.201 105.337 108.800 -0.437 0.000 2.151 22 G HA2 -0.092 3.547 3.960 -0.535 0.000 0.183 22 G HA3 -0.092 3.952 3.960 0.140 0.000 0.183 22 G C -1.377 173.487 174.900 -0.059 0.000 1.472 22 G CA -0.789 44.150 45.100 -0.268 0.000 1.060 22 G HN -0.635 7.329 8.290 -0.448 0.058 0.641 23 Y N 0.604 121.036 120.300 0.219 0.000 2.390 23 Y HA -0.050 4.646 4.550 0.244 0.000 0.428 23 Y C -0.632 175.495 175.900 0.377 0.000 1.338 23 Y CA -1.208 57.040 58.100 0.247 0.000 1.977 23 Y CB 0.344 38.881 38.460 0.128 0.000 1.730 23 Y HN -0.243 6.997 8.280 -1.733 0.000 0.674 24 T N -1.184 113.679 114.554 0.516 0.000 2.895 24 T HA 0.352 4.872 4.350 0.284 0.000 0.283 24 T C -0.273 174.579 174.700 0.253 0.000 1.014 24 T CA -3.458 58.853 62.100 0.352 0.000 1.037 24 T CB 1.250 70.349 68.868 0.385 0.000 1.006 24 T HN -0.147 8.411 8.240 0.531 0.000 0.468 25 P HA 0.113 4.609 4.420 0.126 0.000 0.222 25 P C -0.307 177.043 177.300 0.083 0.000 1.153 25 P CA 0.982 64.143 63.100 0.102 0.000 0.798 25 P CB 0.778 32.502 31.700 0.040 0.000 0.796 26 D N -2.722 117.725 120.400 0.078 0.000 2.218 26 D HA -0.286 4.362 4.640 0.014 0.000 0.194 26 D C 0.015 176.359 176.300 0.073 0.000 1.007 26 D CA 1.765 55.797 54.000 0.054 0.000 0.879 26 D CB -0.248 40.588 40.800 0.061 0.000 0.918 26 D HN -0.292 8.100 8.370 0.085 0.029 0.449 27 L N -6.191 115.096 121.223 0.106 0.000 2.277 27 L HA 0.324 4.705 4.340 0.069 0.000 0.254 27 L C -1.387 175.530 176.870 0.079 0.000 1.044 27 L CA -2.502 52.392 54.840 0.089 0.000 0.842 27 L CB 2.939 45.062 42.059 0.108 0.000 1.422 27 L HN -1.031 7.255 8.230 0.138 0.026 0.422 28 D N -1.275 119.158 120.400 0.055 0.000 2.478 28 D HA -0.007 4.660 4.640 0.045 0.000 0.234 28 D C -0.042 176.270 176.300 0.019 0.000 1.154 28 D CA 0.266 54.288 54.000 0.038 0.000 0.874 28 D CB 0.331 41.145 40.800 0.023 0.000 1.198 28 D HN 0.113 8.514 8.370 0.051 0.000 0.455 29 P HA -0.130 4.289 4.420 -0.002 0.000 0.219 29 P C 1.264 178.446 177.300 -0.197 0.000 1.150 29 P CA 2.564 65.651 63.100 -0.023 0.000 0.814 29 P CB 0.498 32.267 31.700 0.115 0.000 0.787 30 E N -2.416 117.733 120.200 -0.085 0.000 2.158 30 E HA -0.159 4.118 4.350 -0.121 0.000 0.191 30 E C 1.940 178.494 176.600 -0.077 0.000 0.982 30 E CA 3.360 59.709 56.400 -0.085 0.000 0.823 30 E CB -0.991 28.695 29.700 -0.024 0.000 0.766 30 E HN 0.343 8.669 8.360 -0.028 0.018 0.468 31 T N 1.395 115.922 114.554 -0.043 0.000 2.732 31 T HA -0.233 4.117 4.350 0.001 0.000 0.261 31 T C 1.457 176.154 174.700 -0.006 0.000 1.040 31 T CA 4.185 66.281 62.100 -0.006 0.000 1.145 31 T CB -0.468 68.415 68.868 0.025 0.000 0.866 31 T HN -0.360 7.730 8.240 -0.030 0.132 0.427 32 V N 1.425 121.324 119.914 -0.026 0.000 2.317 32 V HA -0.532 3.666 4.120 0.130 0.000 0.251 32 V C 1.060 177.163 176.094 0.015 0.000 1.065 32 V CA 4.285 66.600 62.300 0.026 0.000 1.049 32 V CB 0.119 31.946 31.823 0.007 0.000 0.651 32 V HN 0.614 8.662 8.190 -0.033 0.122 0.450 33 D N -2.224 118.021 120.400 -0.260 0.000 2.144 33 D HA -0.322 4.159 4.640 -0.265 0.000 0.199 33 D C 2.193 178.546 176.300 0.088 0.000 0.984 33 D CA 3.376 57.262 54.000 -0.189 0.000 0.834 33 D CB -0.589 40.048 40.800 -0.271 0.000 0.955 33 D HN -0.612 7.531 8.370 -0.369 0.006 0.465 34 D N -0.112 120.315 120.400 0.044 0.000 2.144 34 D HA -0.238 4.434 4.640 0.053 0.000 0.199 34 D C 1.576 177.908 176.300 0.052 0.000 0.984 34 D CA 2.687 56.717 54.000 0.049 0.000 0.834 34 D CB -0.281 40.529 40.800 0.016 0.000 0.955 34 D HN -0.259 7.984 8.370 -0.008 0.122 0.465 35 A N -1.391 121.481 122.820 0.087 0.000 2.032 35 A HA -0.228 4.103 4.320 -0.076 -0.056 0.221 35 A C 2.063 179.542 177.584 -0.175 0.000 1.165 35 A CA 2.774 54.792 52.037 -0.031 0.000 0.645 35 A CB -0.557 18.422 19.000 -0.036 0.000 0.807 35 A HN -0.226 7.896 8.150 0.120 0.100 0.453 36 F N -3.308 116.596 119.950 -0.077 0.000 2.619 36 F HA -0.188 4.194 4.527 -0.242 0.000 0.293 36 F C 1.499 177.324 175.800 0.041 0.000 1.119 36 F CA 1.879 59.845 58.000 -0.058 0.000 1.445 36 F CB -0.324 38.731 39.000 0.091 0.000 1.119 36 F HN -0.359 8.119 8.300 0.554 0.154 0.573 37 A N 1.319 124.272 122.820 0.222 0.000 1.873 37 A HA -0.280 4.242 4.320 0.336 0.000 0.215 37 A C 1.788 179.429 177.584 0.094 0.000 1.186 37 A CA 3.334 55.497 52.037 0.211 0.000 0.616 37 A CB -0.529 18.550 19.000 0.132 0.000 0.823 37 A HN -0.745 7.403 8.150 0.203 0.124 0.442 38 R N -2.206 118.224 120.500 -0.116 0.000 2.090 38 R HA -0.227 3.970 4.340 -0.239 0.000 0.228 38 R C 2.075 178.080 176.300 -0.491 0.000 1.110 38 R CA 1.782 57.675 56.100 -0.345 0.000 0.973 38 R CB -0.314 29.660 30.300 -0.544 0.000 0.869 38 R HN 0.327 8.529 8.270 -0.112 0.000 0.440 39 A N -0.567 121.962 122.820 -0.486 0.000 1.908 39 A HA -0.314 3.945 4.320 -0.101 0.000 0.218 39 A C 1.672 179.193 177.584 -0.105 0.000 1.181 39 A CA 3.131 54.942 52.037 -0.376 0.000 0.627 39 A CB -0.863 17.609 19.000 -0.881 0.000 0.818 39 A HN -0.473 7.426 8.150 -0.419 0.000 0.445 40 F N -0.155 119.774 119.950 -0.035 0.000 2.102 40 F HA -0.429 4.475 4.527 0.628 0.000 0.298 40 F C 1.499 177.370 175.800 0.120 0.000 1.105 40 F CA 2.656 60.829 58.000 0.288 0.000 1.239 40 F CB -0.183 39.009 39.000 0.319 0.000 0.991 40 F HN -0.075 8.134 8.300 0.169 0.193 0.474 41 Q N -1.670 117.857 119.800 -0.454 0.000 2.369 41 Q HA -0.296 3.501 4.340 -0.905 0.000 0.206 41 Q C 2.451 178.184 176.000 -0.445 0.000 0.963 41 Q CA 3.019 58.466 55.803 -0.592 0.000 0.894 41 Q CB -0.026 28.500 28.738 -0.353 0.000 0.965 41 Q HN -0.392 7.702 8.270 -0.168 0.075 0.475 42 V N 0.016 119.691 119.914 -0.398 0.000 2.788 42 V HA -0.160 3.410 4.120 -1.049 -0.080 0.251 42 V C 0.014 175.924 176.094 -0.305 0.000 1.068 42 V CA 2.557 64.495 62.300 -0.603 0.000 1.090 42 V CB 0.070 31.613 31.823 -0.466 0.000 0.710 42 V HN 0.021 7.858 8.190 -0.290 0.180 0.467 43 W N -3.005 118.205 121.300 -0.151 0.000 2.808 43 W HA 0.117 4.778 4.660 0.002 0.000 0.266 43 W C 1.620 178.115 176.519 -0.040 0.000 1.247 43 W CA 1.575 58.938 57.345 0.030 0.000 1.440 43 W CB 1.537 31.190 29.460 0.322 0.000 1.040 43 W HN -0.324 7.854 8.180 0.194 0.118 0.606 44 S N -0.026 115.661 115.700 -0.022 0.000 2.478 44 S HA -0.047 4.341 4.470 -0.137 0.000 0.222 44 S C 1.196 175.637 174.600 -0.264 0.000 1.008 44 S CA 2.076 60.127 58.200 -0.249 0.000 0.928 44 S CB 0.024 62.804 63.200 -0.699 0.000 0.781 44 S HN 0.293 8.435 8.310 -0.103 0.107 0.518 45 D N 1.926 122.161 120.400 -0.276 0.000 2.263 45 D HA -0.196 4.326 4.640 -0.196 0.000 0.208 45 D C 0.985 177.209 176.300 -0.126 0.000 0.971 45 D CA 2.486 56.369 54.000 -0.194 0.000 0.867 45 D CB -0.415 40.290 40.800 -0.158 0.000 0.929 45 D HN -0.389 7.768 8.370 -0.308 0.028 0.492 46 V N -8.456 111.381 119.914 -0.128 0.000 3.421 46 V HA 0.217 4.294 4.120 -0.072 0.000 0.316 46 V C -1.246 174.818 176.094 -0.051 0.000 1.347 46 V CA -0.763 61.482 62.300 -0.091 0.000 1.183 46 V CB -0.291 31.451 31.823 -0.134 0.000 1.092 46 V HN -0.846 7.215 8.190 -0.151 0.039 0.433 47 T N -1.347 113.168 114.554 -0.064 0.000 2.907 47 T HA 0.265 4.605 4.350 -0.016 0.000 0.344 47 T C -2.107 172.541 174.700 -0.087 0.000 1.675 47 T CA -1.819 60.255 62.100 -0.042 0.000 1.076 47 T CB 1.915 70.781 68.868 -0.003 0.000 1.483 47 T HN -0.281 7.709 8.240 -0.099 0.191 0.487 48 P HA 0.170 4.550 4.420 -0.067 0.000 0.249 48 P C -1.823 175.414 177.300 -0.106 0.000 1.686 48 P CA -0.372 62.689 63.100 -0.064 0.000 0.873 48 P CB -1.452 30.234 31.700 -0.023 0.000 1.828 49 L N 0.442 121.544 121.223 -0.202 0.000 2.350 49 L HA -0.008 4.178 4.340 -0.257 0.000 0.275 49 L C -0.548 176.119 176.870 -0.338 0.000 1.099 49 L CA -0.557 54.069 54.840 -0.356 0.000 0.808 49 L CB 0.789 42.470 42.059 -0.630 0.000 1.149 49 L HN -0.258 7.740 8.230 -0.202 0.111 0.442 50 R N 3.503 123.813 120.500 -0.317 0.000 2.407 50 R HA 0.247 4.528 4.340 -0.098 0.000 0.298 50 R C -1.687 174.505 176.300 -0.181 0.000 1.166 50 R CA -1.284 54.699 56.100 -0.195 0.000 1.006 50 R CB 1.059 31.322 30.300 -0.061 0.000 1.145 50 R HN -0.198 7.931 8.270 -0.234 0.000 0.538 51 F N 4.057 123.903 119.950 -0.173 0.000 2.404 51 F HA 0.804 5.514 4.527 -0.057 -0.216 0.345 51 F C 0.399 176.027 175.800 -0.287 0.000 1.110 51 F CA -2.502 55.406 58.000 -0.154 0.000 1.130 51 F CB 0.726 39.734 39.000 0.013 0.000 1.129 51 F HN 0.373 8.196 8.300 -0.795 0.000 0.500 52 S N 2.474 118.144 115.700 -0.050 0.000 2.648 52 S HA 0.382 4.708 4.470 -0.240 0.000 0.305 52 S C -1.439 172.858 174.600 -0.505 0.000 1.094 52 S CA -1.835 56.224 58.200 -0.236 0.000 0.983 52 S CB 2.385 65.481 63.200 -0.173 0.000 1.101 52 S HN 1.052 9.262 8.310 0.031 0.119 0.514 53 R N 1.413 121.610 120.500 -0.505 0.000 2.514 53 R HA 0.724 4.599 4.340 -1.045 -0.162 0.301 53 R C -0.300 175.705 176.300 -0.491 0.000 0.962 53 R CA -0.886 54.810 56.100 -0.674 0.000 0.882 53 R CB 1.778 31.767 30.300 -0.519 0.000 1.143 53 R HN 0.142 8.198 8.270 -0.357 0.000 0.452 54 I N -1.543 118.753 120.570 -0.456 0.000 2.644 54 I HA 0.435 4.357 4.170 -0.414 0.000 0.291 54 I C -1.878 174.107 176.117 -0.221 0.000 1.180 54 I CA -0.582 60.514 61.300 -0.340 0.000 1.040 54 I CB 3.242 41.120 38.000 -0.203 0.000 1.255 54 I HN 0.137 8.063 8.210 -0.474 0.000 0.422 55 H N 0.588 119.604 119.070 -0.090 0.000 2.790 55 H HA 0.296 4.809 4.556 -0.072 0.000 0.232 55 H C -1.273 174.022 175.328 -0.055 0.000 1.313 55 H CA -1.123 54.884 56.048 -0.069 0.000 1.011 55 H CB 0.634 30.360 29.762 -0.059 0.000 2.105 55 H HN 0.296 8.495 8.280 -0.136 0.000 0.580 56 D N 2.271 122.756 120.400 0.141 0.000 3.118 56 D HA 0.062 4.727 4.640 0.043 0.000 0.222 56 D C 1.673 177.983 176.300 0.017 0.000 1.470 56 D CA 0.570 54.611 54.000 0.068 0.000 1.347 56 D CB 1.483 42.327 40.800 0.073 0.000 1.221 56 D HN 0.213 8.630 8.370 0.078 0.000 0.326 57 G N 0.917 109.718 108.800 0.001 0.000 3.943 57 G HA2 0.113 4.065 3.960 -0.013 0.000 0.275 57 G HA3 0.113 4.061 3.960 -0.020 0.000 0.275 57 G C -0.940 173.945 174.900 -0.027 0.000 1.234 57 G CA -0.640 44.451 45.100 -0.016 0.000 1.522 57 G HN -0.173 8.118 8.290 0.001 0.000 0.636 58 E N -0.785 119.402 120.200 -0.022 0.000 8.964 58 E HA -0.397 3.938 4.350 -0.026 0.000 0.468 58 E C -1.930 174.640 176.600 -0.051 0.000 1.286 58 E CA 1.102 57.483 56.400 -0.032 0.000 2.235 58 E CB 0.509 30.187 29.700 -0.036 0.000 1.018 58 E HN -0.710 7.567 8.360 -0.010 0.077 0.273 59 A N -1.501 121.286 122.820 -0.056 0.000 2.437 59 A HA 0.222 4.484 4.320 -0.097 0.000 0.292 59 A C -2.005 175.531 177.584 -0.080 0.000 1.173 59 A CA -1.399 50.591 52.037 -0.078 0.000 0.785 59 A CB 2.893 21.850 19.000 -0.072 0.000 1.351 59 A HN 0.272 8.395 8.150 -0.045 0.000 0.431 60 D N -1.306 119.037 120.400 -0.095 0.000 2.146 60 D HA 0.038 4.583 4.640 -0.159 0.000 0.209 60 D C 0.466 176.712 176.300 -0.090 0.000 0.973 60 D CA 1.993 55.911 54.000 -0.135 0.000 0.860 60 D CB 1.691 42.378 40.800 -0.189 0.000 1.015 60 D HN 0.030 8.223 8.370 -0.095 0.120 0.465 61 I N -1.838 118.709 120.570 -0.037 0.000 2.488 61 I HA 0.265 4.688 4.170 -0.040 -0.278 0.299 61 I C -0.774 175.356 176.117 0.022 0.000 0.984 61 I CA -1.056 60.229 61.300 -0.026 0.000 1.250 61 I CB 1.794 39.741 38.000 -0.089 0.000 1.389 61 I HN -0.533 7.677 8.210 -0.000 0.000 0.488 62 M N 3.308 122.912 119.600 0.008 0.000 2.134 62 M HA 0.520 5.186 4.480 0.033 -0.166 0.310 62 M C -1.352 174.973 176.300 0.040 0.000 0.966 62 M CA -1.236 54.079 55.300 0.024 0.000 0.922 62 M CB 1.595 34.202 32.600 0.011 0.000 1.537 62 M HN 0.172 8.569 8.290 -0.007 -0.112 0.424 63 I N 4.309 124.910 120.570 0.052 0.000 2.530 63 I HA 0.993 5.550 4.170 0.117 -0.316 0.297 63 I C -0.890 175.254 176.117 0.043 0.000 1.011 63 I CA -1.606 59.759 61.300 0.108 0.000 1.107 63 I CB 2.658 40.775 38.000 0.194 0.000 1.285 63 I HN 0.294 8.533 8.210 0.048 0.000 0.436 64 N N 3.828 122.579 118.700 0.084 0.000 3.662 64 N HA 0.116 4.620 4.740 -0.392 0.000 0.343 64 N C -2.261 173.244 175.510 -0.009 0.000 1.583 64 N CA -0.553 52.355 53.050 -0.236 0.000 0.710 64 N CB 2.359 40.609 38.487 -0.395 0.000 2.746 64 N HN 0.016 8.525 8.380 0.215 0.000 0.577 65 F N -4.792 115.350 119.950 0.320 0.000 2.675 65 F HA 1.014 6.034 4.527 0.501 -0.192 0.324 65 F C -0.376 175.644 175.800 0.367 0.000 1.106 65 F CA -2.624 55.610 58.000 0.389 0.000 0.970 65 F CB 2.281 41.475 39.000 0.323 0.000 1.385 65 F HN 0.039 7.728 8.300 -1.019 0.000 0.489 66 G N -1.297 107.919 108.800 0.694 0.000 2.866 66 G HA2 0.371 4.568 3.960 0.394 0.000 0.318 66 G HA3 0.371 4.589 3.960 0.430 0.000 0.318 66 G C -1.175 173.894 174.900 0.281 0.000 1.336 66 G CA -0.914 44.451 45.100 0.441 0.000 1.067 66 G HN 0.512 9.080 8.290 0.673 0.126 0.515 67 R N 2.707 123.331 120.500 0.208 0.000 2.300 67 R HA 0.021 4.556 4.340 0.039 -0.172 0.199 67 R C -0.887 175.540 176.300 0.212 0.000 0.920 67 R CA 0.756 56.906 56.100 0.084 0.000 1.046 67 R CB 0.499 30.773 30.300 -0.043 0.000 0.984 67 R HN 0.351 8.783 8.270 0.269 0.000 0.493 68 W N -3.577 117.673 121.300 -0.083 0.000 2.685 68 W HA -0.009 4.670 4.660 0.031 0.000 0.451 68 W C -1.529 175.048 176.519 0.097 0.000 0.878 68 W CA -0.652 56.700 57.345 0.012 0.000 1.202 68 W CB 1.216 30.601 29.460 -0.127 0.000 1.442 68 W HN -0.885 7.319 8.180 0.138 0.058 0.616 69 E N 0.666 121.044 120.200 0.296 0.000 2.148 69 E HA -0.106 4.267 4.350 0.039 0.000 0.308 69 E C -0.774 175.973 176.600 0.245 0.000 1.278 69 E CA -0.353 56.117 56.400 0.118 0.000 1.368 69 E CB -1.662 28.043 29.700 0.008 0.000 1.229 69 E HN 0.037 8.569 8.360 0.287 0.000 0.494 70 H N 1.687 120.898 119.070 0.236 0.000 2.430 70 H HA -0.198 4.467 4.556 0.182 0.000 0.393 70 H C 0.886 176.278 175.328 0.108 0.000 2.109 70 H CA -0.708 55.442 56.048 0.169 0.000 1.418 70 H CB -0.785 29.059 29.762 0.136 0.000 1.556 70 H HN -0.310 7.570 8.280 -0.578 0.054 0.524 71 G N -3.472 105.452 108.800 0.207 0.000 2.586 71 G HA2 -0.291 3.731 3.960 0.105 0.000 0.215 71 G HA3 -0.291 3.687 3.960 0.031 0.000 0.215 71 G C -0.354 174.560 174.900 0.024 0.000 1.128 71 G CA -0.066 45.083 45.100 0.082 0.000 0.774 71 G HN 0.162 8.565 8.290 0.187 0.000 0.543 72 D N 0.653 121.002 120.400 -0.085 0.000 2.126 72 D HA -0.106 4.465 4.640 -0.115 0.000 0.240 72 D C 0.915 177.286 176.300 0.118 0.000 1.316 72 D CA 0.933 54.872 54.000 -0.101 0.000 0.945 72 D CB 0.797 41.338 40.800 -0.432 0.000 1.301 72 D HN -0.928 7.251 8.370 -0.196 0.074 0.537 73 G N -1.549 107.353 108.800 0.170 0.000 3.044 73 G HA2 0.102 4.061 3.960 -0.001 0.000 0.223 73 G HA3 0.102 4.046 3.960 -0.026 0.000 0.223 73 G C -1.064 173.755 174.900 -0.136 0.000 1.123 73 G CA 0.283 45.390 45.100 0.012 0.000 0.765 73 G HN 0.430 8.891 8.290 0.285 0.000 0.546 74 Y N 1.262 121.628 120.300 0.109 0.000 2.334 74 Y HA 0.334 4.856 4.550 -0.047 0.000 0.336 74 Y C -1.717 174.197 175.900 0.022 0.000 0.960 74 Y CA -4.374 53.721 58.100 -0.009 0.000 1.164 74 Y CB 1.275 39.631 38.460 -0.173 0.000 1.155 74 Y HN -0.460 8.041 8.280 0.368 0.000 0.478 75 P HA 0.046 4.447 4.420 -0.032 0.000 0.289 75 P C -1.599 175.626 177.300 -0.127 0.000 1.299 75 P CA -1.155 61.871 63.100 -0.123 0.000 0.766 75 P CB 0.982 32.455 31.700 -0.377 0.000 1.226 76 F N -4.779 115.083 119.950 -0.146 0.000 2.429 76 F HA 0.030 4.554 4.527 -0.005 0.000 0.348 76 F C -0.269 175.499 175.800 -0.054 0.000 1.109 76 F CA -1.032 56.928 58.000 -0.068 0.000 1.232 76 F CB 0.343 39.315 39.000 -0.046 0.000 1.157 76 F HN -0.180 7.934 8.300 -0.310 0.000 0.564 77 D N 0.378 120.819 120.400 0.068 0.000 2.469 77 D HA -0.018 4.541 4.640 -0.135 0.000 0.215 77 D C 0.697 177.051 176.300 0.090 0.000 1.154 77 D CA -0.583 53.413 54.000 -0.007 0.000 0.832 77 D CB 0.611 41.407 40.800 -0.006 0.000 1.008 77 D HN 0.348 8.816 8.370 0.163 0.000 0.506 78 G N 1.583 110.503 108.800 0.201 0.000 2.692 78 G HA2 -0.440 3.602 3.960 0.136 0.000 0.248 78 G HA3 -0.440 3.598 3.960 0.130 0.000 0.248 78 G C -1.044 173.872 174.900 0.027 0.000 1.340 78 G CA -0.443 44.735 45.100 0.130 0.000 0.896 78 G HN -0.206 8.212 8.290 0.311 0.059 0.570 79 K N 2.074 122.455 120.400 -0.031 0.000 2.443 79 K HA -0.352 3.863 4.320 -0.175 0.000 0.268 79 K C -0.258 176.313 176.600 -0.048 0.000 0.971 79 K CA 1.084 57.312 56.287 -0.099 0.000 0.902 79 K CB 0.559 32.994 32.500 -0.109 0.000 0.950 79 K HN 0.184 8.421 8.250 -0.023 0.000 0.525 80 D N -2.645 117.722 120.400 -0.055 0.000 3.815 80 D HA -0.368 4.307 4.640 0.058 0.000 0.271 80 D C 0.342 176.662 176.300 0.034 0.000 2.116 80 D CA 1.615 55.627 54.000 0.019 0.000 1.090 80 D CB 0.018 40.831 40.800 0.022 0.000 0.945 80 D HN 0.022 8.301 8.370 -0.126 0.016 1.119 81 G N -2.063 106.758 108.800 0.035 0.000 2.564 81 G HA2 -0.416 3.553 3.960 0.016 0.000 0.273 81 G HA3 -0.416 3.669 3.960 0.018 -0.114 0.273 81 G C -1.116 173.807 174.900 0.038 0.000 1.242 81 G CA -0.162 44.953 45.100 0.026 0.000 0.951 81 G HN 0.104 8.415 8.290 0.036 0.000 0.564 82 L N 1.743 122.979 121.223 0.022 0.000 2.780 82 L HA -0.238 4.079 4.340 -0.038 0.000 0.275 82 L C 0.921 177.870 176.870 0.130 0.000 1.153 82 L CA 1.031 55.881 54.840 0.015 0.000 0.993 82 L CB -0.005 42.037 42.059 -0.028 0.000 1.319 82 L HN 0.197 8.477 8.230 0.009 -0.044 0.479 83 L N 2.012 123.321 121.223 0.143 0.000 2.477 83 L HA 0.101 4.985 4.340 0.450 -0.274 0.220 83 L C 0.199 177.268 176.870 0.331 0.000 1.106 83 L CA 0.378 55.411 54.840 0.321 0.000 0.851 83 L CB 0.580 42.788 42.059 0.249 0.000 0.994 83 L HN -0.208 8.058 8.230 0.060 0.000 0.462 84 A N -5.050 117.849 122.820 0.132 0.000 2.555 84 A HA 0.167 4.616 4.320 0.037 -0.107 0.299 84 A C -2.137 175.428 177.584 -0.033 0.000 0.962 84 A CA -0.315 51.676 52.037 -0.078 0.000 0.646 84 A CB 1.520 20.210 19.000 -0.517 0.000 1.327 84 A HN -0.719 7.444 8.150 0.089 0.040 0.428 85 H N -3.177 115.701 119.070 -0.319 0.000 3.079 85 H HA 0.443 4.884 4.556 -0.191 0.000 0.356 85 H C -2.642 172.510 175.328 -0.293 0.000 1.221 85 H CA -0.911 54.998 56.048 -0.231 0.000 1.185 85 H CB 1.655 31.317 29.762 -0.167 0.000 1.882 85 H HN 0.184 8.069 8.280 -0.660 0.000 0.543 86 A N 1.061 123.772 122.820 -0.182 0.000 2.430 86 A HA 0.358 4.519 4.320 -0.458 -0.116 0.300 86 A C -2.203 175.385 177.584 0.006 0.000 1.124 86 A CA -1.581 50.327 52.037 -0.215 0.000 0.766 86 A CB 3.257 22.163 19.000 -0.157 0.000 1.328 86 A HN 0.294 8.433 8.150 -0.018 0.000 0.424 87 F N -0.073 119.802 119.950 -0.125 0.000 2.457 87 F HA 0.194 4.731 4.527 0.016 0.000 0.330 87 F C 0.330 176.110 175.800 -0.033 0.000 1.069 87 F CA -0.589 57.398 58.000 -0.022 0.000 1.009 87 F CB 2.478 41.491 39.000 0.021 0.000 1.276 87 F HN -0.039 8.331 8.300 0.116 0.000 0.492 88 A N 2.001 124.825 122.820 0.007 0.000 2.296 88 A HA 0.278 4.553 4.320 -0.075 0.000 0.264 88 A C -1.748 175.880 177.584 0.073 0.000 1.097 88 A CA -1.583 50.436 52.037 -0.030 0.000 0.811 88 A CB -0.589 18.334 19.000 -0.129 0.000 1.072 88 A HN 0.241 8.284 8.150 -0.179 0.000 0.495 89 P HA 0.027 4.543 4.420 0.159 0.000 0.276 89 P C -0.591 176.695 177.300 -0.023 0.000 1.244 89 P CA -0.342 62.733 63.100 -0.041 0.000 0.801 89 P CB 1.602 33.042 31.700 -0.433 0.000 1.006 90 G N 1.077 109.933 108.800 0.093 0.000 3.141 90 G HA2 0.068 4.025 3.960 -0.004 0.000 0.140 90 G HA3 0.068 4.093 3.960 0.109 0.000 0.140 90 G C -1.329 173.699 174.900 0.214 0.000 1.162 90 G CA 0.713 45.869 45.100 0.093 0.000 1.485 90 G HN -0.004 8.457 8.290 0.284 0.000 0.713 91 T N 3.029 117.698 114.554 0.192 0.000 3.262 91 T HA 0.256 4.759 4.350 0.255 0.000 0.336 91 T C 0.310 175.081 174.700 0.118 0.000 0.911 91 T CA 0.330 62.538 62.100 0.181 0.000 1.154 91 T CB 0.168 69.112 68.868 0.126 0.000 1.007 91 T HN -0.035 8.299 8.240 0.156 0.000 0.488 92 G N 6.371 115.238 108.800 0.111 0.000 4.024 92 G HA2 -0.236 3.737 3.960 0.022 0.000 0.206 92 G HA3 -0.236 3.744 3.960 0.034 0.000 0.206 92 G C -0.469 174.457 174.900 0.043 0.000 1.608 92 G CA 0.205 45.334 45.100 0.048 0.000 1.221 92 G HN 0.197 8.579 8.290 0.153 0.000 0.623 93 V N 2.382 122.317 119.914 0.036 0.000 3.510 93 V HA -0.069 4.077 4.120 -0.029 -0.043 0.270 93 V C -0.121 176.020 176.094 0.078 0.000 1.201 93 V CA 0.070 62.367 62.300 -0.005 0.000 1.166 93 V CB -0.016 31.748 31.823 -0.100 0.000 0.825 93 V HN -0.205 8.009 8.190 0.041 0.000 0.484 94 G N -1.956 106.941 108.800 0.161 0.000 2.403 94 G HA2 -0.013 4.364 3.960 0.239 0.000 0.259 94 G HA3 -0.013 4.234 3.960 0.329 -0.090 0.259 94 G C -0.355 174.692 174.900 0.245 0.000 1.244 94 G CA -0.521 44.730 45.100 0.251 0.000 0.849 94 G HN -0.630 7.755 8.290 0.160 0.001 0.532 95 G N 4.267 113.193 108.800 0.211 0.000 2.473 95 G HA2 -0.396 3.617 3.960 0.089 0.000 0.289 95 G HA3 -0.396 3.658 3.960 0.157 0.000 0.289 95 G C -2.173 172.747 174.900 0.034 0.000 1.084 95 G CA 0.053 45.229 45.100 0.126 0.000 1.215 95 G HN -0.272 8.137 8.290 0.198 0.000 0.527 96 D N 0.400 120.810 120.400 0.017 0.000 2.688 96 D HA 0.354 5.150 4.640 -0.032 -0.175 0.210 96 D C -1.560 174.640 176.300 -0.167 0.000 1.333 96 D CA -0.176 53.813 54.000 -0.018 0.000 0.920 96 D CB 3.874 44.704 40.800 0.049 0.000 1.554 96 D HN -0.579 7.815 8.370 0.041 0.000 0.579 97 S N 2.341 117.885 115.700 -0.260 0.000 2.607 97 S HA 0.743 4.765 4.470 -0.913 -0.100 0.303 97 S C -1.285 172.963 174.600 -0.586 0.000 1.086 97 S CA -1.251 56.582 58.200 -0.612 0.000 0.995 97 S CB 2.976 65.912 63.200 -0.439 0.000 1.084 97 S HN 0.123 8.351 8.310 -0.136 0.000 0.507 98 H N -1.384 117.394 119.070 -0.487 0.000 2.690 98 H HA 0.340 5.135 4.556 -0.026 -0.254 0.368 98 H C -1.539 173.604 175.328 -0.309 0.000 1.150 98 H CA -1.706 54.188 56.048 -0.258 0.000 1.174 98 H CB 3.192 32.884 29.762 -0.117 0.000 1.684 98 H HN 0.656 8.073 8.280 -1.438 0.000 0.538 99 F N -0.366 119.765 119.950 0.302 0.000 2.480 99 F HA 0.197 4.909 4.527 0.307 0.000 0.329 99 F C -0.453 175.717 175.800 0.617 0.000 1.091 99 F CA -0.851 57.386 58.000 0.395 0.000 0.972 99 F CB 3.009 42.192 39.000 0.304 0.000 1.150 99 F HN 0.558 9.091 8.300 0.602 0.128 0.467 100 D N 1.994 122.910 120.400 0.859 0.000 2.351 100 D HA -0.305 4.632 4.640 0.495 0.000 0.232 100 D C -0.075 176.523 176.300 0.497 0.000 1.275 100 D CA 2.894 57.242 54.000 0.581 0.000 0.882 100 D CB 0.896 41.934 40.800 0.398 0.000 1.221 100 D HN 0.181 9.103 8.370 0.920 0.000 0.485 101 D N -0.797 119.768 120.400 0.274 0.000 2.338 101 D HA 0.026 4.789 4.640 0.205 0.000 0.208 101 D C -0.264 176.026 176.300 -0.017 0.000 0.997 101 D CA 0.697 54.777 54.000 0.132 0.000 0.880 101 D CB 1.472 42.293 40.800 0.035 0.000 0.980 101 D HN -0.149 8.364 8.370 0.238 0.000 0.509 102 D N 1.491 121.845 120.400 -0.076 0.000 2.390 102 D HA 0.065 4.595 4.640 -0.183 0.000 0.279 102 D C -0.923 175.090 176.300 -0.480 0.000 1.193 102 D CA 0.163 54.041 54.000 -0.204 0.000 1.112 102 D CB 1.595 42.313 40.800 -0.136 0.000 1.182 102 D HN -0.747 7.621 8.370 -0.004 0.000 0.569 103 E N -3.923 115.968 120.200 -0.515 0.000 7.683 103 E HA -0.254 3.694 4.350 -0.671 0.000 0.459 103 E C -1.047 175.002 176.600 -0.918 0.000 0.466 103 E CA 0.134 56.023 56.400 -0.852 0.000 0.834 103 E CB 0.271 29.176 29.700 -1.325 0.000 0.971 103 E HN 0.067 8.215 8.360 -0.353 0.000 0.262 104 L N 2.276 123.004 121.223 -0.824 0.000 2.328 104 L HA 0.182 4.300 4.340 -0.369 0.000 0.280 104 L C -1.370 175.269 176.870 -0.386 0.000 1.111 104 L CA -0.826 53.704 54.840 -0.518 0.000 0.909 104 L CB -0.949 40.880 42.059 -0.384 0.000 1.277 104 L HN 0.323 8.015 8.230 -0.897 0.000 0.433 105 W N 3.027 124.291 121.300 -0.061 0.000 2.448 105 W HA 0.138 4.864 4.660 0.110 0.000 0.339 105 W C -0.509 176.036 176.519 0.043 0.000 1.124 105 W CA -0.922 56.448 57.345 0.042 0.000 1.262 105 W CB 2.197 31.695 29.460 0.064 0.000 1.251 105 W HN -0.553 7.528 8.180 -0.165 0.000 0.597 106 T N -5.569 109.169 114.554 0.307 0.000 2.896 106 T HA 0.113 4.558 4.350 0.158 0.000 0.297 106 T C -0.923 173.868 174.700 0.151 0.000 1.108 106 T CA -1.878 60.324 62.100 0.170 0.000 1.004 106 T CB 3.487 72.413 68.868 0.098 0.000 1.159 106 T HN -0.263 8.267 8.240 0.359 -0.074 0.499 107 N N 0.223 118.996 118.700 0.122 0.000 2.184 107 N HA 0.073 4.907 4.740 0.157 0.000 0.206 107 N C -0.638 174.942 175.510 0.117 0.000 1.151 107 N CA 0.060 53.184 53.050 0.124 0.000 0.878 107 N CB 0.435 38.979 38.487 0.095 0.000 1.014 107 N HN 0.316 8.759 8.380 0.106 0.000 0.512 108 T N 0.534 115.147 114.554 0.098 0.000 3.697 108 T HA 0.119 4.542 4.350 0.122 0.000 0.260 108 T C -0.843 173.907 174.700 0.083 0.000 0.998 108 T CA -0.799 61.359 62.100 0.097 0.000 1.128 108 T CB -0.429 68.482 68.868 0.071 0.000 1.082 108 T HN -0.500 7.733 8.240 0.084 0.057 0.541 109 S N -0.812 114.921 115.700 0.055 0.000 3.312 109 S HA -0.383 3.830 4.470 -0.427 0.000 0.423 109 S C -1.214 173.368 174.600 -0.030 0.000 0.840 109 S CA 0.772 58.933 58.200 -0.065 0.000 1.357 109 S CB -1.412 61.890 63.200 0.170 0.000 0.969 109 S HN -0.190 8.168 8.310 0.081 0.000 0.641 110 A N 4.359 127.151 122.820 -0.047 0.000 1.817 110 A HA 0.130 4.460 4.320 0.018 0.000 0.204 110 A C -1.146 176.453 177.584 0.025 0.000 1.741 110 A CA 0.863 52.906 52.037 0.009 0.000 1.196 110 A CB 2.106 21.122 19.000 0.027 0.000 1.211 110 A HN 0.109 8.204 8.150 -0.091 0.000 0.450 111 N N -3.290 115.440 118.700 0.050 0.000 3.481 111 N HA 0.202 5.022 4.740 0.132 0.000 0.239 111 N C 0.357 176.081 175.510 0.356 0.000 1.127 111 N CA 0.466 53.604 53.050 0.147 0.000 1.180 111 N CB 2.556 41.084 38.487 0.068 0.000 1.225 111 N HN -0.466 7.935 8.380 0.036 0.000 0.857 112 Y N -0.583 119.741 120.300 0.039 0.000 2.793 112 Y HA 0.134 4.803 4.550 0.199 0.000 0.166 112 Y C -1.196 174.788 175.900 0.140 0.000 0.919 112 Y CA -0.085 58.118 58.100 0.172 0.000 1.564 112 Y CB 2.211 40.832 38.460 0.269 0.000 1.125 112 Y HN -0.630 7.848 8.280 0.330 0.000 0.432 113 S N -3.427 112.556 115.700 0.472 0.000 2.198 113 S HA 0.130 4.858 4.470 0.165 -0.159 0.274 113 S C -0.566 174.138 174.600 0.174 0.000 0.714 113 S CA 0.033 58.378 58.200 0.242 0.000 0.863 113 S CB 1.245 64.564 63.200 0.199 0.000 1.258 113 S HN -0.249 8.498 8.310 0.728 0.000 0.412 114 L N 5.518 126.825 121.223 0.139 0.000 2.081 114 L HA -0.261 3.862 4.340 -0.362 0.000 0.212 114 L C 0.125 176.883 176.870 -0.187 0.000 1.080 114 L CA 2.734 57.514 54.840 -0.100 0.000 0.754 114 L CB -0.336 41.743 42.059 0.033 0.000 0.893 114 L HN 0.775 9.060 8.230 0.212 0.072 0.433 115 F N -0.945 118.907 119.950 -0.163 0.000 2.146 115 F HA -0.190 4.099 4.527 -0.396 0.000 0.298 115 F C 1.288 176.987 175.800 -0.170 0.000 1.096 115 F CA 1.709 59.577 58.000 -0.220 0.000 1.275 115 F CB -0.797 38.155 39.000 -0.080 0.000 1.008 115 F HN -0.752 7.655 8.300 0.207 0.017 0.480 116 L N -1.300 119.656 121.223 -0.445 0.000 1.955 116 L HA -0.430 3.396 4.340 -0.857 0.000 0.213 116 L C 1.959 178.677 176.870 -0.254 0.000 1.072 116 L CA 3.446 57.996 54.840 -0.482 0.000 0.755 116 L CB -0.381 41.578 42.059 -0.167 0.000 0.888 116 L HN -0.769 7.322 8.230 -0.098 0.080 0.432 117 V N -4.781 115.049 119.914 -0.141 0.000 2.380 117 V HA -0.549 3.608 4.120 0.060 0.000 0.251 117 V C 1.743 177.828 176.094 -0.014 0.000 1.063 117 V CA 3.754 66.004 62.300 -0.083 0.000 1.055 117 V CB -1.090 30.473 31.823 -0.435 0.000 0.657 117 V HN -0.560 7.565 8.190 -0.109 0.000 0.455 118 A N -0.327 122.301 122.820 -0.321 0.000 1.858 118 A HA -0.405 3.851 4.320 -0.106 0.000 0.216 118 A C 1.716 179.220 177.584 -0.133 0.000 1.190 118 A CA 3.006 54.838 52.037 -0.342 0.000 0.617 118 A CB -0.867 17.634 19.000 -0.831 0.000 0.827 118 A HN -0.129 7.666 8.150 -0.447 0.086 0.443 119 A N -1.606 121.062 122.820 -0.253 0.000 1.892 119 A HA -0.491 3.769 4.320 -0.101 0.000 0.218 119 A C 1.398 179.010 177.584 0.046 0.000 1.188 119 A CA 3.012 55.004 52.037 -0.075 0.000 0.631 119 A CB -0.817 18.112 19.000 -0.119 0.000 0.822 119 A HN 0.192 7.995 8.150 -0.402 0.106 0.447 120 H N 0.184 119.228 119.070 -0.044 0.000 2.257 120 H HA -0.410 4.145 4.556 -0.002 0.000 0.292 120 H C 3.166 178.375 175.328 -0.198 0.000 1.075 120 H CA 4.064 60.066 56.048 -0.076 0.000 1.212 120 H CB 0.157 29.868 29.762 -0.086 0.000 1.354 120 H HN -0.292 8.036 8.280 0.080 0.000 0.497 121 E N -1.551 118.670 120.200 0.035 0.000 2.267 121 E HA -0.314 3.860 4.350 -0.293 0.000 0.197 121 E C 2.331 178.846 176.600 -0.142 0.000 0.998 121 E CA 2.144 58.471 56.400 -0.122 0.000 0.830 121 E CB -1.028 28.625 29.700 -0.079 0.000 0.751 121 E HN -0.394 8.091 8.360 0.208 0.000 0.491 122 F N -2.357 117.374 119.950 -0.364 0.000 2.604 122 F HA -0.216 4.032 4.527 -0.465 0.000 0.298 122 F C 0.650 175.817 175.800 -1.054 0.000 1.131 122 F CA 2.337 59.966 58.000 -0.618 0.000 1.457 122 F CB 0.004 38.606 39.000 -0.665 0.000 1.095 122 F HN 0.142 8.400 8.300 0.112 0.109 0.574 123 G N -3.019 105.356 108.800 -0.708 0.000 2.556 123 G HA2 0.004 3.035 3.960 -1.549 0.000 0.209 123 G HA3 0.004 3.801 3.960 -0.272 0.000 0.209 123 G C 1.693 176.451 174.900 -0.236 0.000 1.159 123 G CA 0.635 45.311 45.100 -0.707 0.000 0.828 123 G HN 0.275 8.106 8.290 -0.411 0.212 0.553 124 H N 4.525 123.365 119.070 -0.384 0.000 2.319 124 H HA -0.059 4.548 4.556 -0.280 -0.219 0.299 124 H C 2.834 178.014 175.328 -0.247 0.000 1.092 124 H CA 1.846 57.715 56.048 -0.297 0.000 1.302 124 H CB -0.378 29.222 29.762 -0.270 0.000 1.373 124 H HN -0.395 7.848 8.280 -0.062 0.000 0.497 125 A N -3.740 118.998 122.820 -0.137 0.000 2.239 125 A HA -0.096 4.168 4.320 -0.093 0.000 0.209 125 A C -0.225 177.257 177.584 -0.169 0.000 1.171 125 A CA 1.307 53.243 52.037 -0.168 0.000 0.768 125 A CB -0.621 18.219 19.000 -0.266 0.000 0.790 125 A HN -0.532 7.513 8.150 -0.174 0.000 0.478 126 M N -5.131 114.354 119.600 -0.192 0.000 2.414 126 M HA 0.021 4.539 4.480 0.063 0.000 0.251 126 M C 0.044 176.332 176.300 -0.021 0.000 1.116 126 M CA 0.460 55.742 55.300 -0.030 0.000 1.056 126 M CB 1.673 34.245 32.600 -0.047 0.000 1.388 126 M HN -0.492 7.428 8.290 -0.244 0.224 0.487 127 G N -1.628 107.121 108.800 -0.086 0.000 3.151 127 G HA2 -0.208 3.668 3.960 -0.140 0.000 0.197 127 G HA3 -0.208 3.671 3.960 -0.135 0.000 0.197 127 G C -1.558 173.278 174.900 -0.106 0.000 1.682 127 G CA -0.171 44.859 45.100 -0.116 0.000 1.205 127 G HN -0.556 7.504 8.290 -0.114 0.162 0.510 128 L N 0.977 122.190 121.223 -0.016 0.000 2.424 128 L HA -0.214 4.106 4.340 -0.033 0.000 0.274 128 L C -0.762 175.995 176.870 -0.188 0.000 1.284 128 L CA 1.579 56.410 54.840 -0.014 0.000 0.819 128 L CB 0.568 42.731 42.059 0.173 0.000 1.081 128 L HN -0.114 8.159 8.230 0.071 0.000 0.577 129 E N -6.395 113.658 120.200 -0.245 0.000 2.357 129 E HA 0.108 3.803 4.350 -1.091 0.000 0.264 129 E C -1.649 174.725 176.600 -0.377 0.000 1.164 129 E CA -1.468 54.549 56.400 -0.639 0.000 0.893 129 E CB 3.555 32.876 29.700 -0.631 0.000 1.619 129 E HN -0.063 8.224 8.360 -0.121 0.000 0.464 130 H N -0.205 118.771 119.070 -0.157 0.000 3.237 130 H HA -0.073 4.687 4.556 0.098 -0.146 0.270 130 H C 0.442 175.774 175.328 0.006 0.000 0.900 130 H CA 0.912 56.975 56.048 0.025 0.000 1.415 130 H CB -0.082 29.720 29.762 0.066 0.000 1.484 130 H HN 0.238 7.796 8.280 -1.204 0.000 0.540 131 S N 5.683 121.453 115.700 0.117 0.000 2.294 131 S HA -0.254 4.246 4.470 0.050 0.000 0.203 131 S C 0.032 174.681 174.600 0.081 0.000 1.022 131 S CA 2.521 60.764 58.200 0.072 0.000 0.955 131 S CB 0.584 63.816 63.200 0.055 0.000 0.943 131 S HN 0.276 8.663 8.310 0.128 0.000 0.472 132 Q N -2.540 117.310 119.800 0.082 0.000 4.115 132 Q HA -0.104 4.282 4.340 0.077 0.000 0.212 132 Q C -1.479 174.557 176.000 0.059 0.000 0.888 132 Q CA -0.042 55.802 55.803 0.068 0.000 0.576 132 Q CB 0.217 28.984 28.738 0.049 0.000 0.876 132 Q HN -0.074 8.247 8.270 0.086 0.000 0.528 133 D N 3.925 124.356 120.400 0.052 0.000 2.493 133 D HA 0.188 4.849 4.640 0.034 0.000 0.240 133 D C -1.294 175.035 176.300 0.049 0.000 1.142 133 D CA 0.241 54.267 54.000 0.042 0.000 0.872 133 D CB 0.926 41.746 40.800 0.033 0.000 1.173 133 D HN -0.509 7.892 8.370 0.052 0.000 0.467 134 P HA -0.020 4.431 4.420 0.053 0.000 0.280 134 P C -0.356 176.965 177.300 0.034 0.000 1.300 134 P CA 0.163 63.288 63.100 0.041 0.000 0.785 134 P CB -0.510 31.210 31.700 0.032 0.000 0.874 135 G N 4.343 113.169 108.800 0.042 0.000 2.231 135 G HA2 -0.312 3.661 3.960 0.022 0.000 0.206 135 G HA3 -0.312 3.656 3.960 0.014 0.000 0.206 135 G C -0.783 174.136 174.900 0.032 0.000 0.996 135 G CA -0.396 44.720 45.100 0.026 0.000 0.645 135 G HN 0.293 8.618 8.290 0.058 0.000 0.498 136 A N 0.087 122.937 122.820 0.049 0.000 2.448 136 A HA -0.068 4.271 4.320 0.032 0.000 0.239 136 A C 0.473 178.104 177.584 0.078 0.000 1.080 136 A CA -0.028 52.041 52.037 0.054 0.000 0.779 136 A CB 0.867 19.905 19.000 0.064 0.000 1.026 136 A HN -0.702 7.420 8.150 0.055 0.061 0.499 137 L N 0.147 121.417 121.223 0.077 0.000 2.291 137 L HA -0.117 4.279 4.340 0.094 0.000 0.214 137 L C 0.354 177.308 176.870 0.140 0.000 1.120 137 L CA 2.516 57.422 54.840 0.111 0.000 0.799 137 L CB 0.435 42.574 42.059 0.134 0.000 0.925 137 L HN 0.625 8.889 8.230 0.057 0.000 0.446 138 M N -4.922 114.744 119.600 0.111 0.000 2.371 138 M HA -0.021 4.319 4.480 -0.233 0.000 0.246 138 M C -0.970 175.496 176.300 0.278 0.000 1.103 138 M CA -1.048 54.282 55.300 0.049 0.000 1.010 138 M CB -0.863 31.745 32.600 0.014 0.000 1.457 138 M HN -0.236 8.081 8.290 0.109 0.039 0.486 139 A N 0.718 123.691 122.820 0.256 0.000 2.366 139 A HA 0.106 4.582 4.320 0.260 0.000 0.249 139 A C -1.536 176.245 177.584 0.329 0.000 1.084 139 A CA -1.669 50.523 52.037 0.259 0.000 0.794 139 A CB -0.878 18.215 19.000 0.156 0.000 1.034 139 A HN -0.521 7.548 8.150 0.192 0.197 0.491 140 P HA 0.100 4.645 4.420 0.208 0.000 0.226 140 P C -1.819 175.556 177.300 0.125 0.000 1.783 140 P CA 0.539 63.739 63.100 0.167 0.000 0.980 140 P CB -2.388 29.352 31.700 0.066 0.000 1.967 141 I N -2.183 118.478 120.570 0.151 0.000 3.480 141 I HA 0.186 4.429 4.170 0.121 0.000 0.317 141 I C -2.372 173.870 176.117 0.208 0.000 1.262 141 I CA -0.963 60.421 61.300 0.140 0.000 1.007 141 I CB 1.889 39.954 38.000 0.108 0.000 1.293 141 I HN -0.473 7.796 8.210 0.195 0.058 0.451 142 Y N 0.603 120.913 120.300 0.016 0.000 2.282 142 Y HA 0.197 4.754 4.550 0.012 0.000 0.317 142 Y C -2.038 173.853 175.900 -0.015 0.000 1.236 142 Y CA 0.402 58.498 58.100 -0.008 0.000 1.134 142 Y CB 1.754 40.186 38.460 -0.048 0.000 1.267 142 Y HN -0.172 8.211 8.280 0.172 0.000 0.410 143 T N 8.818 123.113 114.554 -0.431 0.000 3.038 143 T HA 0.208 4.476 4.350 -0.137 0.000 0.344 143 T C -1.507 172.978 174.700 -0.357 0.000 1.054 143 T CA -0.680 61.259 62.100 -0.268 0.000 1.092 143 T CB 0.697 69.493 68.868 -0.120 0.000 1.031 143 T HN 0.096 8.027 8.240 -0.515 0.000 0.482 144 Y N 4.860 124.866 120.300 -0.491 0.000 2.812 144 Y HA -0.198 4.099 4.550 -0.422 0.000 0.348 144 Y C -0.853 174.951 175.900 -0.161 0.000 1.274 144 Y CA 0.263 58.176 58.100 -0.312 0.000 1.489 144 Y CB 0.895 39.295 38.460 -0.099 0.000 1.348 144 Y HN -0.045 8.112 8.280 -0.205 0.000 0.646 145 T N 5.051 118.958 114.554 -1.078 0.000 3.237 145 T HA -0.026 4.007 4.350 -0.528 0.000 0.319 145 T C -1.594 172.577 174.700 -0.881 0.000 1.037 145 T CA -1.746 59.918 62.100 -0.726 0.000 1.048 145 T CB 1.186 69.853 68.868 -0.336 0.000 1.081 145 T HN -0.254 7.001 8.240 -1.642 0.000 0.455 146 K N 7.870 127.918 120.400 -0.587 0.000 2.473 146 K HA -0.423 3.736 4.320 -0.270 0.000 0.277 146 K C 0.530 177.035 176.600 -0.159 0.000 1.052 146 K CA 1.629 57.736 56.287 -0.299 0.000 1.114 146 K CB -0.109 32.309 32.500 -0.136 0.000 0.869 146 K HN 0.337 8.322 8.250 -0.441 0.000 0.481 147 N N 3.818 122.516 118.700 -0.003 0.000 2.635 147 N HA -0.417 4.436 4.740 0.188 0.000 0.174 147 N C -1.515 174.183 175.510 0.313 0.000 0.435 147 N CA 3.100 56.222 53.050 0.121 0.000 1.657 147 N CB -0.543 37.931 38.487 -0.023 0.000 1.371 147 N HN 0.413 8.830 8.380 0.063 0.000 0.396 148 F N -4.890 115.074 119.950 0.023 0.000 2.728 148 F HA 0.215 4.744 4.527 0.002 0.000 0.315 148 F C -1.514 174.271 175.800 -0.024 0.000 1.096 148 F CA -0.053 57.978 58.000 0.053 0.000 0.997 148 F CB 0.821 39.967 39.000 0.244 0.000 1.252 148 F HN -0.366 7.804 8.300 -0.216 0.000 0.458 149 R N 2.886 123.381 120.500 -0.007 0.000 2.335 149 R HA 0.135 4.252 4.340 -0.370 0.000 0.210 149 R C -1.034 175.318 176.300 0.086 0.000 0.892 149 R CA -0.126 55.891 56.100 -0.138 0.000 1.048 149 R CB 0.831 31.072 30.300 -0.098 0.000 1.067 149 R HN 0.455 8.808 8.270 0.138 0.000 0.524 150 L N -0.892 120.561 121.223 0.382 0.000 0.626 150 L HA -0.222 4.197 4.340 0.132 0.000 0.357 150 L C -1.976 174.913 176.870 0.032 0.000 1.004 150 L CA 0.091 55.062 54.840 0.217 0.000 1.223 150 L CB 0.481 42.705 42.059 0.274 0.000 0.120 150 L HN -0.319 8.193 8.230 0.540 0.042 0.114 151 S N 1.515 117.185 115.700 -0.050 0.000 2.456 151 S HA 0.283 4.735 4.470 -0.030 0.000 0.316 151 S C 0.254 174.809 174.600 -0.076 0.000 1.089 151 S CA -0.803 57.366 58.200 -0.051 0.000 1.101 151 S CB 1.875 65.051 63.200 -0.041 0.000 0.995 151 S HN 0.144 8.384 8.310 -0.115 0.000 0.468 152 Q N 5.473 125.243 119.800 -0.051 0.000 2.045 152 Q HA -0.415 3.890 4.340 -0.058 0.000 0.206 152 Q C 1.236 177.205 176.000 -0.051 0.000 0.991 152 Q CA 4.179 59.952 55.803 -0.050 0.000 0.851 152 Q CB -0.147 28.572 28.738 -0.031 0.000 0.911 152 Q HN 0.859 9.106 8.270 -0.037 0.000 0.418 153 D N -3.473 116.907 120.400 -0.034 0.000 2.254 153 D HA -0.305 4.327 4.640 -0.014 0.000 0.201 153 D C 2.281 178.561 176.300 -0.034 0.000 0.998 153 D CA 3.363 57.350 54.000 -0.021 0.000 0.885 153 D CB -0.750 40.048 40.800 -0.004 0.000 0.915 153 D HN 0.421 8.774 8.370 -0.028 0.000 0.460 154 D N -2.163 118.187 120.400 -0.083 0.000 2.301 154 D HA -0.006 4.589 4.640 -0.076 0.000 0.206 154 D C 2.099 178.276 176.300 -0.206 0.000 0.979 154 D CA 2.126 56.027 54.000 -0.166 0.000 0.874 154 D CB 0.052 40.655 40.800 -0.328 0.000 0.968 154 D HN 0.291 8.433 8.370 -0.088 0.175 0.510 155 I N -2.520 117.953 120.570 -0.162 0.000 2.439 155 I HA -0.229 3.844 4.170 -0.161 0.000 0.251 155 I C 1.091 177.176 176.117 -0.054 0.000 1.139 155 I CA 2.657 63.884 61.300 -0.122 0.000 1.438 155 I CB -0.169 37.775 38.000 -0.092 0.000 1.085 155 I HN -0.108 7.881 8.210 -0.135 0.141 0.427 156 K N 0.183 120.560 120.400 -0.038 0.000 2.128 156 K HA -0.023 4.294 4.320 -0.004 0.000 0.202 156 K C 2.408 179.012 176.600 0.007 0.000 1.050 156 K CA 2.501 58.782 56.287 -0.010 0.000 0.966 156 K CB 0.029 32.524 32.500 -0.010 0.000 0.759 156 K HN 0.761 8.851 8.250 -0.049 0.130 0.454 157 G N -1.651 107.152 108.800 0.006 0.000 2.448 157 G HA2 -0.203 3.771 3.960 0.023 0.000 0.219 157 G HA3 -0.203 3.837 3.960 0.036 -0.059 0.219 157 G C 1.167 176.108 174.900 0.068 0.000 1.127 157 G CA 1.878 46.996 45.100 0.031 0.000 0.766 157 G HN -0.249 7.925 8.290 -0.011 0.110 0.552 158 I N 1.469 122.088 120.570 0.081 0.000 2.429 158 I HA -0.338 3.986 4.170 0.256 0.000 0.247 158 I C 0.462 176.686 176.117 0.178 0.000 1.099 158 I CA 2.021 63.438 61.300 0.195 0.000 1.422 158 I CB 0.524 38.643 38.000 0.199 0.000 1.112 158 I HN -0.341 7.852 8.210 0.024 0.031 0.430 159 Q N -0.486 119.377 119.800 0.104 0.000 2.197 159 Q HA -0.504 3.909 4.340 0.121 0.000 0.207 159 Q C 2.360 178.412 176.000 0.086 0.000 0.984 159 Q CA 3.532 59.391 55.803 0.093 0.000 0.869 159 Q CB -0.189 28.577 28.738 0.046 0.000 0.906 159 Q HN -0.520 7.786 8.270 0.060 0.000 0.426 160 E N -2.508 117.729 120.200 0.062 0.000 2.250 160 E HA -0.149 4.224 4.350 0.038 0.000 0.192 160 E C 1.624 178.237 176.600 0.022 0.000 0.986 160 E CA 1.889 58.312 56.400 0.037 0.000 0.849 160 E CB 0.047 29.759 29.700 0.020 0.000 0.797 160 E HN -0.651 7.720 8.360 0.057 0.023 0.482 161 L N -1.942 119.291 121.223 0.018 0.000 2.446 161 L HA -0.165 4.115 4.340 -0.099 0.000 0.219 161 L C 0.237 176.993 176.870 -0.191 0.000 1.116 161 L CA 2.029 56.812 54.840 -0.095 0.000 0.844 161 L CB 0.952 42.940 42.059 -0.118 0.000 0.970 161 L HN -0.596 7.554 8.230 0.056 0.114 0.457 162 Y N -5.284 115.077 120.300 0.102 0.000 2.784 162 Y HA 0.055 4.680 4.550 0.125 0.000 0.267 162 Y C -0.058 175.892 175.900 0.084 0.000 1.117 162 Y CA 0.810 58.980 58.100 0.116 0.000 1.231 162 Y CB 3.899 42.452 38.460 0.155 0.000 1.441 162 Y HN 0.069 8.327 8.280 0.182 0.131 0.469 163 G N 0.000 108.944 108.800 0.241 0.000 5.446 163 G HA2 0.000 nan 3.960 nan 0.000 0.244 163 G HA3 0.000 4.044 3.960 0.139 0.000 0.244 163 G CA 0.000 45.185 45.100 0.142 0.000 0.502 163 G HN 0.000 8.346 8.290 0.242 0.089 0.925