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 1ugj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRL YKEPSAKSNK FIIHNALSHC CLAGKVNEPQ KNRILEEIEK DATA SEQUENCE SKANHFLILF RDSSCQFRAL YTLSGETEEL SRLAGYGPRT VTPAMVEGIY DATA SEQUENCE KYNSDRKRFT QIPAKTMSMS VDAFTIQGHL WQSKKSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.174 115.872 115.700 -0.004 0.000 2.620 2 S HA 0.435 4.902 4.470 -0.004 0.000 0.244 2 S C -1.208 173.389 174.600 -0.005 0.000 1.192 2 S CA 0.591 58.788 58.200 -0.004 0.000 1.148 2 S CB 0.583 63.780 63.200 -0.005 0.000 1.106 2 S HN -0.107 8.201 8.310 -0.004 0.000 0.474 3 S N 1.634 117.332 115.700 -0.004 0.000 2.645 3 S HA 0.211 4.678 4.470 -0.005 0.000 0.268 3 S C -1.442 173.155 174.600 -0.004 0.000 1.110 3 S CA 0.410 58.607 58.200 -0.004 0.000 0.823 3 S CB 0.741 63.938 63.200 -0.004 0.000 1.091 3 S HN -0.028 8.279 8.310 -0.004 0.000 0.466 4 G N 1.982 110.779 108.800 -0.004 0.000 2.404 4 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.230 4 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.230 4 G C -1.605 173.293 174.900 -0.004 0.000 1.516 4 G CA -0.092 45.006 45.100 -0.004 0.000 1.026 4 G HN -0.026 8.262 8.290 -0.004 0.000 0.660 5 S N 0.997 116.695 115.700 -0.003 0.000 2.638 5 S HA 0.276 4.743 4.470 -0.004 0.000 0.274 5 S C -0.229 174.369 174.600 -0.002 0.000 1.157 5 S CA -0.569 57.629 58.200 -0.003 0.000 0.826 5 S CB 1.538 64.736 63.200 -0.004 0.000 1.139 5 S HN 0.015 8.323 8.310 -0.003 0.000 0.474 6 S N 0.998 116.696 115.700 -0.002 0.000 2.634 6 S HA 0.148 4.618 4.470 -0.000 0.000 0.261 6 S C -0.576 174.024 174.600 0.000 0.000 1.271 6 S CA -0.046 58.154 58.200 -0.001 0.000 0.985 6 S CB 0.739 63.939 63.200 -0.001 0.000 0.968 6 S HN 0.039 8.347 8.310 -0.003 0.000 0.568 7 G N -0.094 108.707 108.800 0.003 0.000 3.341 7 G HA2 0.265 4.227 3.960 0.003 0.000 0.186 7 G HA3 0.265 4.228 3.960 0.004 0.000 0.186 7 G C -2.410 172.496 174.900 0.010 0.000 1.430 7 G CA -0.168 44.935 45.100 0.005 0.000 0.961 7 G HN 0.455 8.748 8.290 0.004 0.000 0.767 8 P HA 0.559 4.996 4.420 0.029 0.000 0.279 8 P C -1.243 176.076 177.300 0.031 0.000 1.282 8 P CA -0.279 62.837 63.100 0.027 0.000 0.788 8 P CB 1.283 33.000 31.700 0.029 0.000 1.139 9 R N -1.988 118.543 120.500 0.051 0.000 3.150 9 R HA 0.408 4.769 4.340 0.036 0.000 0.236 9 R C 0.344 176.696 176.300 0.087 0.000 1.469 9 R CA -1.190 54.941 56.100 0.052 0.000 1.045 9 R CB 0.058 30.382 30.300 0.040 0.000 1.481 9 R HN 0.182 8.495 8.270 0.072 0.000 0.506 10 L N -0.135 121.138 121.223 0.083 0.000 2.638 10 L HA 0.142 4.544 4.340 0.103 0.000 0.158 10 L C -0.843 176.176 176.870 0.247 0.000 1.081 10 L CA 0.667 55.578 54.840 0.117 0.000 1.434 10 L CB 0.093 42.196 42.059 0.074 0.000 2.076 10 L HN 0.213 8.477 8.230 0.056 0.000 0.470 11 Y N -1.022 119.275 120.300 -0.005 0.000 2.323 11 Y HA 0.103 4.650 4.550 -0.004 0.000 0.333 11 Y C -1.641 174.257 175.900 -0.004 0.000 1.173 11 Y CA -0.432 57.665 58.100 -0.004 0.000 1.342 11 Y CB 0.755 39.213 38.460 -0.004 0.000 1.168 11 Y HN -0.188 8.196 8.280 0.174 0.000 0.464 12 K N 4.669 125.027 120.400 -0.070 0.000 2.397 12 K HA 0.358 4.672 4.320 -0.010 0.000 0.253 12 K C -0.391 176.141 176.600 -0.113 0.000 0.932 12 K CA -0.875 55.381 56.287 -0.052 0.000 0.795 12 K CB 1.856 34.346 32.500 -0.018 0.000 1.159 12 K HN -0.058 8.115 8.250 -0.129 0.000 0.424 13 E N 4.449 124.599 120.200 -0.083 0.000 2.537 13 E HA -0.160 4.116 4.350 -0.123 0.000 0.269 13 E C -1.251 175.300 176.600 -0.080 0.000 1.038 13 E CA -0.544 55.804 56.400 -0.086 0.000 0.977 13 E CB 0.128 29.800 29.700 -0.046 0.000 0.973 13 E HN 0.150 8.483 8.360 -0.046 0.000 0.456 14 P HA 0.065 4.446 4.420 -0.066 0.000 0.275 14 P C -1.306 175.968 177.300 -0.044 0.000 1.266 14 P CA -0.444 62.618 63.100 -0.063 0.000 0.793 14 P CB 0.733 32.395 31.700 -0.062 0.000 1.074 15 S N -0.959 114.719 115.700 -0.037 0.000 2.789 15 S HA 0.107 4.559 4.470 -0.030 0.000 0.286 15 S C -0.913 173.669 174.600 -0.031 0.000 1.153 15 S CA -0.714 57.468 58.200 -0.031 0.000 1.084 15 S CB 0.975 64.158 63.200 -0.029 0.000 1.036 15 S HN -0.063 8.225 8.310 -0.037 0.000 0.484 16 A N 5.406 128.209 122.820 -0.029 0.000 2.541 16 A HA -0.034 4.272 4.320 -0.024 0.000 0.293 16 A C -0.332 177.231 177.584 -0.034 0.000 1.307 16 A CA 0.526 52.546 52.037 -0.027 0.000 0.978 16 A CB -0.318 18.667 19.000 -0.025 0.000 1.111 16 A HN 0.425 8.559 8.150 -0.028 0.000 0.535 17 K N 3.586 123.961 120.400 -0.041 0.000 2.826 17 K HA 0.095 4.388 4.320 -0.045 0.000 0.206 17 K C -1.293 175.266 176.600 -0.068 0.000 1.116 17 K CA -1.068 55.188 56.287 -0.052 0.000 1.045 17 K CB 0.969 33.435 32.500 -0.056 0.000 0.758 17 K HN 0.180 8.405 8.250 -0.040 0.000 0.465 18 S N 0.082 115.760 115.700 -0.037 0.000 2.571 18 S HA -0.257 4.198 4.470 -0.026 0.000 0.298 18 S C 0.281 174.886 174.600 0.009 0.000 1.280 18 S CA 0.933 59.132 58.200 -0.000 0.000 1.052 18 S CB 0.281 63.521 63.200 0.066 0.000 0.799 18 S HN -0.351 7.944 8.310 -0.024 0.000 0.501 19 N N 2.207 120.927 118.700 0.033 0.000 2.571 19 N HA 0.034 4.816 4.740 0.071 0.000 0.298 19 N C -0.382 175.264 175.510 0.226 0.000 1.671 19 N CA -0.638 52.455 53.050 0.071 0.000 0.900 19 N CB 0.607 39.069 38.487 -0.042 0.000 1.365 19 N HN -0.010 8.396 8.380 0.043 0.000 0.493 20 K N 1.191 121.796 120.400 0.342 0.000 2.044 20 K HA -0.208 4.408 4.320 0.493 0.000 0.204 20 K C 0.749 177.469 176.600 0.201 0.000 1.049 20 K CA 3.526 60.043 56.287 0.383 0.000 0.945 20 K CB -0.141 32.638 32.500 0.464 0.000 0.724 20 K HN -0.472 7.976 8.250 0.330 0.000 0.440 21 F N -3.794 116.163 119.950 0.012 0.000 2.269 21 F HA -0.251 4.245 4.527 -0.051 0.000 0.301 21 F C 2.134 177.899 175.800 -0.058 0.000 1.082 21 F CA 3.276 61.257 58.000 -0.031 0.000 1.360 21 F CB -0.404 38.575 39.000 -0.035 0.000 1.041 21 F HN 0.008 8.736 8.300 0.714 0.000 0.512 22 I N -3.196 117.428 120.570 0.090 0.000 2.546 22 I HA -0.345 3.681 4.170 -0.241 0.000 0.255 22 I C 1.355 177.267 176.117 -0.342 0.000 1.163 22 I CA 2.999 64.190 61.300 -0.182 0.000 1.457 22 I CB -0.126 37.811 38.000 -0.104 0.000 1.092 22 I HN -0.292 7.885 8.210 0.160 0.129 0.434 23 I N 1.010 121.527 120.570 -0.087 0.000 2.339 23 I HA -0.419 3.706 4.170 -0.076 0.000 0.245 23 I C 1.484 177.541 176.117 -0.100 0.000 1.096 23 I CA 0.943 62.213 61.300 -0.051 0.000 1.408 23 I CB -1.210 36.848 38.000 0.096 0.000 1.092 23 I HN -0.398 7.684 8.210 0.031 0.147 0.423 24 H N -0.822 118.128 119.070 -0.200 0.000 2.472 24 H HA -0.480 3.937 4.556 -0.231 0.000 0.296 24 H C 2.370 177.601 175.328 -0.161 0.000 1.120 24 H CA 4.381 60.295 56.048 -0.223 0.000 1.250 24 H CB 0.256 29.834 29.762 -0.306 0.000 1.366 24 H HN 0.232 8.536 8.280 0.040 0.000 0.524 25 N N -1.608 117.043 118.700 -0.082 0.000 2.305 25 N HA -0.098 4.665 4.740 0.040 0.000 0.179 25 N C 0.950 176.388 175.510 -0.120 0.000 1.019 25 N CA 1.754 54.761 53.050 -0.073 0.000 0.869 25 N CB -0.190 38.211 38.487 -0.145 0.000 1.000 25 N HN -0.647 7.622 8.380 -0.131 0.032 0.431 26 A N 0.987 123.640 122.820 -0.278 0.000 1.997 26 A HA -0.337 3.943 4.320 -0.067 0.000 0.221 26 A C 1.450 179.059 177.584 0.041 0.000 1.172 26 A CA 2.819 54.807 52.037 -0.082 0.000 0.645 26 A CB -0.664 18.361 19.000 0.043 0.000 0.813 26 A HN -0.564 7.279 8.150 -0.379 0.081 0.454 27 L N -4.564 116.628 121.223 -0.051 0.000 2.023 27 L HA -0.275 4.050 4.340 -0.117 -0.056 0.205 27 L C 2.749 179.583 176.870 -0.059 0.000 1.073 27 L CA 2.918 57.686 54.840 -0.120 0.000 0.745 27 L CB -0.463 41.435 42.059 -0.269 0.000 0.900 27 L HN 0.108 8.256 8.230 -0.104 0.020 0.435 28 S N -3.748 111.944 115.700 -0.013 0.000 2.607 28 S HA -0.124 4.332 4.470 -0.023 0.000 0.224 28 S C 1.045 175.720 174.600 0.124 0.000 0.969 28 S CA 2.057 60.275 58.200 0.031 0.000 0.927 28 S CB -0.578 62.645 63.200 0.039 0.000 0.772 28 S HN -0.471 7.753 8.310 -0.027 0.069 0.533 29 H N -0.736 118.338 119.070 0.007 0.000 2.355 29 H HA -0.037 4.551 4.556 0.055 0.000 0.303 29 H C 0.543 175.869 175.328 -0.003 0.000 1.061 29 H CA 3.083 59.157 56.048 0.044 0.000 1.368 29 H CB 1.953 31.796 29.762 0.136 0.000 1.412 29 H HN 0.354 8.638 8.280 0.230 0.134 0.523 30 C N -5.648 113.707 119.300 0.092 0.000 5.548 30 C HA -0.077 4.382 4.460 -0.002 0.000 0.387 30 C C 1.686 176.681 174.990 0.008 0.000 0.849 30 C CA 1.258 60.285 59.018 0.016 0.000 2.407 30 C CB 1.022 28.756 27.740 -0.009 0.000 2.506 30 C HN -0.452 7.843 8.230 0.107 0.000 0.368 31 C N 2.465 121.781 119.300 0.027 0.000 2.382 31 C HA -0.363 4.144 4.460 0.078 0.000 0.274 31 C C -0.351 174.623 174.990 -0.027 0.000 1.180 31 C CA 5.467 64.512 59.018 0.045 0.000 1.799 31 C CB 0.021 27.817 27.740 0.094 0.000 2.094 31 C HN -0.104 8.153 8.230 0.045 0.000 0.468 32 L N -6.396 114.760 121.223 -0.112 0.000 2.980 32 L HA 0.128 4.377 4.340 -0.152 0.000 0.314 32 L C -2.298 174.494 176.870 -0.130 0.000 1.303 32 L CA -1.447 53.275 54.840 -0.196 0.000 0.785 32 L CB -0.204 41.592 42.059 -0.438 0.000 1.190 32 L HN -0.320 7.757 8.230 -0.079 0.105 0.567 33 A N -0.270 122.508 122.820 -0.070 0.000 2.288 33 A HA 0.334 4.617 4.320 -0.063 0.000 0.320 33 A C -0.576 176.980 177.584 -0.046 0.000 1.217 33 A CA -0.474 51.533 52.037 -0.051 0.000 0.840 33 A CB 1.336 20.322 19.000 -0.023 0.000 1.179 33 A HN -0.502 7.510 8.150 -0.048 0.109 0.504 34 G N 1.135 109.907 108.800 -0.048 0.000 2.353 34 G HA2 -0.079 3.860 3.960 -0.034 0.000 0.308 34 G HA3 -0.079 3.858 3.960 -0.038 0.000 0.308 34 G C -2.202 172.672 174.900 -0.043 0.000 1.418 34 G CA -0.224 44.852 45.100 -0.040 0.000 0.966 34 G HN -0.447 7.812 8.290 -0.052 0.000 0.638 35 K N -0.054 120.325 120.400 -0.035 0.000 2.103 35 K HA -0.130 4.168 4.320 -0.036 0.000 0.204 35 K C 1.809 178.388 176.600 -0.036 0.000 1.052 35 K CA 2.469 58.736 56.287 -0.034 0.000 0.945 35 K CB 0.061 32.545 32.500 -0.027 0.000 0.722 35 K HN 0.222 8.454 8.250 -0.030 0.000 0.443 36 V N -3.892 116.002 119.914 -0.033 0.000 2.720 36 V HA -0.276 3.826 4.120 -0.029 0.000 0.256 36 V C 0.262 176.331 176.094 -0.041 0.000 1.082 36 V CA 2.277 64.557 62.300 -0.032 0.000 1.101 36 V CB -0.196 31.612 31.823 -0.026 0.000 0.693 36 V HN -0.197 7.974 8.190 -0.031 0.000 0.479 37 N N -2.525 116.143 118.700 -0.053 0.000 2.389 37 N HA 0.137 4.835 4.740 -0.071 0.000 0.260 37 N C -0.196 175.262 175.510 -0.087 0.000 1.191 37 N CA 0.019 53.024 53.050 -0.076 0.000 0.885 37 N CB -0.795 37.636 38.487 -0.093 0.000 1.162 37 N HN -0.194 8.006 8.380 -0.051 0.150 0.512 38 E N 2.319 122.478 120.200 -0.067 0.000 2.076 38 E HA 0.074 4.379 4.350 -0.074 0.000 0.190 38 E C -0.891 175.667 176.600 -0.070 0.000 0.979 38 E CA 4.488 60.849 56.400 -0.066 0.000 0.807 38 E CB -0.610 29.061 29.700 -0.049 0.000 0.761 38 E HN -0.236 7.933 8.360 -0.055 0.158 0.454 39 P HA -0.056 4.330 4.420 -0.056 0.000 0.217 39 P C 1.297 178.552 177.300 -0.074 0.000 1.154 39 P CA 2.299 65.364 63.100 -0.059 0.000 0.841 39 P CB -0.468 31.204 31.700 -0.045 0.000 0.788 40 Q N -1.021 118.728 119.800 -0.085 0.000 1.990 40 Q HA -0.298 3.992 4.340 -0.083 0.000 0.200 40 Q C 1.749 177.650 176.000 -0.164 0.000 0.980 40 Q CA 3.436 59.175 55.803 -0.106 0.000 0.832 40 Q CB -0.397 28.281 28.738 -0.099 0.000 0.897 40 Q HN 0.077 8.300 8.270 -0.078 0.000 0.427 41 K N -0.390 119.895 120.400 -0.191 0.000 2.071 41 K HA -0.470 3.647 4.320 -0.339 0.000 0.217 41 K C 2.207 178.673 176.600 -0.223 0.000 1.054 41 K CA 3.544 59.685 56.287 -0.244 0.000 0.937 41 K CB -0.501 31.881 32.500 -0.197 0.000 0.719 41 K HN -0.378 7.661 8.250 -0.163 0.114 0.454 42 N N -1.272 117.334 118.700 -0.156 0.000 2.069 42 N HA -0.306 4.351 4.740 -0.139 0.000 0.191 42 N C 2.114 177.547 175.510 -0.129 0.000 1.031 42 N CA 3.606 56.578 53.050 -0.129 0.000 0.852 42 N CB -0.411 38.026 38.487 -0.085 0.000 1.018 42 N HN -0.567 7.746 8.380 -0.129 -0.011 0.423 43 R N -1.578 118.854 120.500 -0.114 0.000 2.117 43 R HA -0.303 3.995 4.340 -0.070 0.000 0.243 43 R C 2.268 178.500 176.300 -0.114 0.000 1.143 43 R CA 3.246 59.291 56.100 -0.092 0.000 0.968 43 R CB -0.582 29.676 30.300 -0.071 0.000 0.863 43 R HN -0.646 7.477 8.270 -0.109 0.081 0.444 44 I N -0.459 120.002 120.570 -0.181 0.000 2.277 44 I HA -0.250 3.838 4.170 -0.135 0.000 0.243 44 I C 2.014 177.965 176.117 -0.277 0.000 1.094 44 I CA 1.145 62.312 61.300 -0.222 0.000 1.393 44 I CB -1.349 36.435 38.000 -0.360 0.000 1.078 44 I HN 0.155 8.119 8.210 -0.211 0.120 0.417 45 L N -0.436 120.577 121.223 -0.351 0.000 2.079 45 L HA -0.390 3.382 4.340 -0.947 0.000 0.210 45 L C 2.892 179.675 176.870 -0.145 0.000 1.081 45 L CA 3.489 58.036 54.840 -0.487 0.000 0.752 45 L CB -0.870 40.943 42.059 -0.409 0.000 0.896 45 L HN 0.573 8.431 8.230 -0.316 0.183 0.433 46 E N -1.117 119.021 120.200 -0.102 0.000 2.016 46 E HA -0.318 4.025 4.350 -0.012 0.000 0.190 46 E C 2.443 179.023 176.600 -0.033 0.000 0.985 46 E CA 3.145 59.521 56.400 -0.041 0.000 0.802 46 E CB -0.403 29.273 29.700 -0.040 0.000 0.762 46 E HN 0.367 8.455 8.360 -0.126 0.196 0.448 47 E N -0.886 119.287 120.200 -0.044 0.000 2.136 47 E HA -0.346 4.009 4.350 0.009 0.000 0.208 47 E C 2.825 179.429 176.600 0.006 0.000 1.035 47 E CA 2.936 59.331 56.400 -0.009 0.000 0.838 47 E CB -0.516 29.183 29.700 -0.002 0.000 0.748 47 E HN -0.276 8.047 8.360 -0.061 0.000 0.459 48 I N -1.205 119.306 120.570 -0.097 0.000 2.142 48 I HA -0.465 3.581 4.170 -0.205 0.000 0.240 48 I C 1.588 177.657 176.117 -0.080 0.000 1.078 48 I CA 4.107 65.244 61.300 -0.271 0.000 1.343 48 I CB -0.256 37.378 38.000 -0.610 0.000 1.046 48 I HN -0.128 8.000 8.210 -0.146 -0.005 0.405 49 E N -3.170 117.014 120.200 -0.027 0.000 2.118 49 E HA -0.331 3.990 4.350 -0.048 0.000 0.195 49 E C 1.381 177.996 176.600 0.024 0.000 0.992 49 E CA 2.478 58.869 56.400 -0.015 0.000 0.804 49 E CB 0.036 29.723 29.700 -0.021 0.000 0.741 49 E HN -0.643 7.662 8.360 0.009 0.060 0.458 50 K N -3.162 117.257 120.400 0.032 0.000 2.155 50 K HA -0.115 4.224 4.320 0.033 0.000 0.203 50 K C 0.973 177.620 176.600 0.078 0.000 1.052 50 K CA 1.162 57.475 56.287 0.043 0.000 0.948 50 K CB 0.432 32.949 32.500 0.028 0.000 0.728 50 K HN 0.167 8.206 8.250 0.019 0.222 0.448 51 S N 0.876 116.655 115.700 0.131 0.000 2.565 51 S HA -0.045 4.503 4.470 0.130 0.000 0.276 51 S C -0.174 174.557 174.600 0.218 0.000 1.326 51 S CA 0.888 59.206 58.200 0.197 0.000 1.045 51 S CB 0.811 64.221 63.200 0.350 0.000 0.918 51 S HN 0.032 8.199 8.310 0.125 0.218 0.505 52 K N 3.343 123.828 120.400 0.141 0.000 2.596 52 K HA 0.041 4.441 4.320 0.134 0.000 0.211 52 K C -0.474 176.180 176.600 0.091 0.000 1.046 52 K CA -0.461 55.894 56.287 0.113 0.000 1.202 52 K CB -0.538 32.000 32.500 0.063 0.000 0.925 52 K HN 0.261 8.572 8.250 0.101 0.000 0.486 53 A N -1.434 121.451 122.820 0.109 0.000 2.302 53 A HA 0.056 4.292 4.320 -0.140 0.000 0.285 53 A C -1.993 175.552 177.584 -0.064 0.000 1.105 53 A CA -0.545 51.382 52.037 -0.184 0.000 0.816 53 A CB 1.982 20.573 19.000 -0.683 0.000 1.067 53 A HN -0.340 7.869 8.150 0.271 0.104 0.489 54 N N -0.944 117.680 118.700 -0.128 0.000 2.397 54 N HA 0.019 4.931 4.740 0.288 0.000 0.190 54 N C -1.105 174.469 175.510 0.105 0.000 1.099 54 N CA 1.276 54.385 53.050 0.098 0.000 0.876 54 N CB 2.150 40.679 38.487 0.069 0.000 1.143 54 N HN 0.355 8.624 8.380 -0.185 0.000 0.468 55 H N 1.179 120.091 119.070 -0.263 0.000 2.551 55 H HA 0.713 5.552 4.556 0.050 -0.253 0.321 55 H C -1.935 173.168 175.328 -0.375 0.000 1.028 55 H CA -2.001 53.953 56.048 -0.158 0.000 1.215 55 H CB 1.554 31.252 29.762 -0.107 0.000 1.414 55 H HN -0.310 7.845 8.280 -0.208 0.000 0.480 56 F N 5.234 125.403 119.950 0.364 0.000 2.520 56 F HA 0.536 5.294 4.527 0.133 -0.151 0.322 56 F C -1.658 174.292 175.800 0.249 0.000 1.103 56 F CA -1.261 56.871 58.000 0.219 0.000 0.926 56 F CB 3.231 42.348 39.000 0.194 0.000 1.154 56 F HN -0.122 8.822 8.300 0.709 -0.219 0.453 57 L N 0.235 121.661 121.223 0.338 0.000 2.319 57 L HA 0.390 4.978 4.340 0.413 0.000 0.267 57 L C -1.635 175.567 176.870 0.554 0.000 1.011 57 L CA -1.161 53.903 54.840 0.373 0.000 0.818 57 L CB 4.080 46.129 42.059 -0.016 0.000 1.316 57 L HN 0.717 9.014 8.230 0.293 0.109 0.432 58 I N 0.850 121.768 120.570 0.580 0.000 2.339 58 I HA 0.144 4.434 4.170 0.199 0.000 0.290 58 I C -1.476 174.593 176.117 -0.081 0.000 0.994 58 I CA -0.264 61.173 61.300 0.229 0.000 1.191 58 I CB 1.798 39.891 38.000 0.156 0.000 1.343 58 I HN 0.170 8.784 8.210 0.673 0.000 0.458 59 L N 7.751 128.726 121.223 -0.413 0.000 2.281 59 L HA 0.458 4.228 4.340 -0.949 0.000 0.285 59 L C -2.041 174.454 176.870 -0.625 0.000 1.074 59 L CA -0.766 53.700 54.840 -0.623 0.000 0.817 59 L CB 1.523 43.321 42.059 -0.435 0.000 1.168 59 L HN 0.895 8.766 8.230 -0.424 0.105 0.434 60 F N 4.497 124.232 119.950 -0.358 0.000 2.461 60 F HA 0.637 5.188 4.527 -0.210 -0.150 0.337 60 F C 0.646 176.338 175.800 -0.180 0.000 1.079 60 F CA -0.885 56.981 58.000 -0.222 0.000 1.032 60 F CB 1.903 40.795 39.000 -0.180 0.000 1.327 60 F HN -0.460 7.890 8.300 0.083 0.000 0.491 61 R N -0.523 119.969 120.500 -0.015 0.000 2.075 61 R HA -0.095 3.961 4.340 -0.474 0.000 0.226 61 R C -1.664 174.531 176.300 -0.175 0.000 1.114 61 R CA 0.959 56.907 56.100 -0.254 0.000 0.972 61 R CB 1.458 31.600 30.300 -0.263 0.000 0.869 61 R HN 0.113 8.418 8.270 0.057 0.000 0.437 62 D N -4.651 115.721 120.400 -0.046 0.000 2.211 62 D HA -0.019 4.641 4.640 0.033 0.000 0.130 62 D C -2.064 174.209 176.300 -0.046 0.000 1.065 62 D CA -0.223 53.764 54.000 -0.021 0.000 1.156 62 D CB 0.637 41.410 40.800 -0.045 0.000 2.851 62 D HN -0.323 8.046 8.370 -0.001 0.000 0.616 63 S N 1.222 116.869 115.700 -0.087 0.000 3.688 63 S HA -0.373 3.983 4.470 -0.191 0.000 0.561 63 S C -0.113 174.335 174.600 -0.254 0.000 0.708 63 S CA 0.717 58.826 58.200 -0.152 0.000 1.405 63 S CB 0.109 63.283 63.200 -0.043 0.000 0.887 63 S HN -0.023 8.242 8.310 -0.075 0.000 0.801 64 S N -2.524 112.816 115.700 -0.600 0.000 3.427 64 S HA -0.303 3.286 4.470 -1.467 0.000 0.373 64 S C -0.553 174.019 174.600 -0.047 0.000 0.973 64 S CA 0.699 58.540 58.200 -0.600 0.000 1.218 64 S CB -0.822 62.151 63.200 -0.378 0.000 0.912 64 S HN 0.158 7.897 8.310 -0.950 0.000 0.483 65 C N 3.175 122.537 119.300 0.104 0.000 2.484 65 C HA -0.075 4.416 4.460 0.053 0.000 0.494 65 C C -0.910 174.206 174.990 0.210 0.000 1.052 65 C CA -0.861 58.223 59.018 0.111 0.000 1.307 65 C CB -2.085 25.660 27.740 0.009 0.000 1.464 65 C HN 0.055 8.335 8.230 0.078 -0.003 0.564 66 Q N -0.562 119.391 119.800 0.255 0.000 0.498 66 Q HA -0.467 3.979 4.340 0.176 0.000 0.375 66 Q C -1.661 174.354 176.000 0.025 0.000 1.080 66 Q CA 1.553 57.455 55.803 0.164 0.000 0.270 66 Q CB -1.069 27.713 28.738 0.073 0.000 5.580 66 Q HN -0.193 8.174 8.270 0.227 0.038 0.337 67 F N 0.118 119.933 119.950 -0.224 0.000 2.396 67 F HA -0.047 4.032 4.527 -0.746 0.000 0.343 67 F C -0.703 174.980 175.800 -0.194 0.000 1.104 67 F CA 0.975 58.750 58.000 -0.375 0.000 1.161 67 F CB 0.740 39.583 39.000 -0.262 0.000 1.146 67 F HN -0.354 8.035 8.300 0.148 0.000 0.522 68 R N 5.017 125.087 120.500 -0.716 0.000 2.243 68 R HA 0.222 4.528 4.340 -0.057 0.000 0.193 68 R C -1.412 174.656 176.300 -0.387 0.000 0.933 68 R CA -0.375 55.527 56.100 -0.330 0.000 1.105 68 R CB 4.078 34.252 30.300 -0.210 0.000 1.169 68 R HN 1.189 8.635 8.270 -1.204 0.101 0.599 69 A N -4.107 118.119 122.820 -0.991 0.000 2.599 69 A HA 0.301 4.627 4.320 0.009 0.000 0.294 69 A C -3.014 174.352 177.584 -0.363 0.000 1.055 69 A CA -0.306 51.499 52.037 -0.387 0.000 0.683 69 A CB 2.976 22.073 19.000 0.162 0.000 1.278 69 A HN -0.423 6.905 8.150 -1.370 0.000 0.412 70 L N 0.431 121.807 121.223 0.255 0.000 2.344 70 L HA 0.814 5.542 4.340 0.421 -0.135 0.272 70 L C -1.562 175.498 176.870 0.317 0.000 1.035 70 L CA -1.606 53.489 54.840 0.425 0.000 0.807 70 L CB 3.538 45.906 42.059 0.515 0.000 1.237 70 L HN -0.185 8.265 8.230 0.367 0.000 0.442 71 Y N 0.519 120.972 120.300 0.256 0.000 2.597 71 Y HA 0.540 5.352 4.550 0.144 -0.175 0.340 71 Y C -0.879 175.073 175.900 0.088 0.000 1.097 71 Y CA -1.176 57.020 58.100 0.160 0.000 1.037 71 Y CB 4.951 43.497 38.460 0.143 0.000 1.305 71 Y HN 0.658 9.279 8.280 0.568 0.000 0.463 72 T N 0.061 114.668 114.554 0.088 0.000 2.855 72 T HA 0.453 4.790 4.350 -0.279 -0.154 0.281 72 T C -1.258 173.327 174.700 -0.192 0.000 1.007 72 T CA -1.834 60.166 62.100 -0.166 0.000 1.009 72 T CB 1.736 70.461 68.868 -0.238 0.000 0.983 72 T HN 0.584 8.875 8.240 0.086 0.000 0.455 73 L N 5.160 126.192 121.223 -0.319 0.000 2.305 73 L HA 0.422 4.730 4.340 -0.279 -0.135 0.281 73 L C -0.641 176.113 176.870 -0.193 0.000 1.085 73 L CA -1.370 53.282 54.840 -0.314 0.000 0.813 73 L CB 1.337 43.068 42.059 -0.548 0.000 1.157 73 L HN 0.136 8.128 8.230 -0.397 0.000 0.436 74 S N 6.102 121.717 115.700 -0.141 0.000 2.430 74 S HA 0.080 4.496 4.470 -0.091 0.000 0.282 74 S C 1.075 175.631 174.600 -0.074 0.000 1.186 74 S CA 0.949 59.094 58.200 -0.092 0.000 1.060 74 S CB 0.502 63.661 63.200 -0.068 0.000 0.966 74 S HN 0.425 8.648 8.310 -0.144 0.000 0.501 75 G N 5.957 114.721 108.800 -0.060 0.000 2.498 75 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.219 75 G HA3 -0.238 3.700 3.960 -0.035 0.000 0.219 75 G C 0.072 174.950 174.900 -0.037 0.000 1.119 75 G CA 1.652 46.728 45.100 -0.041 0.000 0.766 75 G HN 0.556 8.807 8.290 -0.064 0.000 0.552 76 E N -0.768 119.410 120.200 -0.037 0.000 2.158 76 E HA -0.086 4.247 4.350 -0.028 0.000 0.191 76 E C 0.239 176.822 176.600 -0.029 0.000 0.982 76 E CA 0.801 57.183 56.400 -0.029 0.000 0.823 76 E CB 0.042 29.728 29.700 -0.024 0.000 0.766 76 E HN 0.225 8.517 8.360 -0.041 0.043 0.468 77 T N -3.348 111.184 114.554 -0.038 0.000 2.570 77 T HA 0.152 4.484 4.350 -0.031 0.000 0.239 77 T C -1.440 173.228 174.700 -0.053 0.000 0.829 77 T CA -1.416 60.661 62.100 -0.039 0.000 1.264 77 T CB 1.421 70.268 68.868 -0.035 0.000 1.546 77 T HN -0.636 7.460 8.240 -0.046 0.117 0.465 78 E N -3.112 117.051 120.200 -0.061 0.000 2.630 78 E HA 0.136 4.431 4.350 -0.093 0.000 0.218 78 E C -0.940 175.593 176.600 -0.112 0.000 0.977 78 E CA -0.843 55.506 56.400 -0.084 0.000 1.038 78 E CB 1.218 30.879 29.700 -0.066 0.000 1.051 78 E HN -0.003 8.325 8.360 -0.052 0.000 0.487 79 E N -0.642 119.503 120.200 -0.091 0.000 2.371 79 E HA 0.011 4.395 4.350 -0.099 -0.094 0.257 79 E C -1.038 175.492 176.600 -0.117 0.000 1.134 79 E CA 0.213 56.559 56.400 -0.091 0.000 0.919 79 E CB 1.171 30.840 29.700 -0.052 0.000 1.025 79 E HN -0.644 7.673 8.360 -0.071 0.000 0.438 80 L N 0.417 121.579 121.223 -0.101 0.000 2.362 80 L HA 0.669 5.140 4.340 -0.098 -0.189 0.275 80 L C -1.003 175.942 176.870 0.124 0.000 0.998 80 L CA -0.992 53.809 54.840 -0.065 0.000 0.820 80 L CB 3.375 45.298 42.059 -0.227 0.000 1.270 80 L HN 1.066 9.121 8.230 -0.084 0.125 0.415 81 S N 1.549 117.334 115.700 0.142 0.000 2.565 81 S HA 0.334 4.981 4.470 0.151 -0.087 0.290 81 S C -0.890 173.755 174.600 0.075 0.000 1.150 81 S CA -1.520 56.758 58.200 0.130 0.000 1.058 81 S CB 1.992 65.203 63.200 0.018 0.000 1.032 81 S HN 0.712 9.058 8.310 0.060 0.000 0.510 82 R N 6.841 127.254 120.500 -0.145 0.000 2.291 82 R HA -0.122 2.794 4.340 -2.374 0.000 0.333 82 R C -0.586 175.449 176.300 -0.441 0.000 1.082 82 R CA 0.787 56.401 56.100 -0.809 0.000 0.948 82 R CB 0.047 30.113 30.300 -0.390 0.000 1.009 82 R HN 0.624 8.814 8.270 0.006 0.083 0.460 83 L N 7.058 128.009 121.223 -0.453 0.000 2.034 83 L HA -0.152 4.143 4.340 -0.074 0.000 0.203 83 L C -1.172 175.641 176.870 -0.095 0.000 1.074 83 L CA 1.309 56.070 54.840 -0.132 0.000 0.748 83 L CB 0.925 43.007 42.059 0.038 0.000 0.905 83 L HN 0.014 7.818 8.230 -0.710 0.000 0.439 84 A N -5.917 116.846 122.820 -0.095 0.000 2.588 84 A HA 0.195 4.509 4.320 -0.011 0.000 0.290 84 A C -2.074 175.544 177.584 0.056 0.000 1.136 84 A CA -0.472 51.564 52.037 -0.001 0.000 0.681 84 A CB 1.864 20.890 19.000 0.043 0.000 1.282 84 A HN -0.697 7.368 8.150 -0.142 0.000 0.421 85 G N -1.586 107.288 108.800 0.123 0.000 2.709 85 G HA2 -0.176 3.915 3.960 0.218 0.000 0.228 85 G HA3 -0.176 3.929 3.960 0.241 0.000 0.228 85 G C -2.147 172.913 174.900 0.266 0.000 1.215 85 G CA 0.646 45.871 45.100 0.209 0.000 1.003 85 G HN 0.157 8.506 8.290 0.099 0.000 0.584 86 Y N 3.116 123.482 120.300 0.110 0.000 2.275 86 Y HA 0.167 4.770 4.550 0.088 0.000 0.319 86 Y C -2.290 173.722 175.900 0.187 0.000 1.204 86 Y CA -0.588 57.583 58.100 0.118 0.000 1.136 86 Y CB 1.077 39.600 38.460 0.104 0.000 1.228 86 Y HN 0.035 8.485 8.280 0.283 0.000 0.413 87 G N 4.930 113.661 108.800 -0.114 0.000 2.450 87 G HA2 0.051 3.806 3.960 -0.341 0.000 0.273 87 G HA3 0.051 4.061 3.960 0.084 0.000 0.273 87 G C -3.175 171.694 174.900 -0.051 0.000 1.221 87 G CA -0.168 44.858 45.100 -0.124 0.000 0.900 87 G HN -0.178 8.115 8.290 0.006 0.000 0.483 88 P HA 0.267 4.666 4.420 -0.036 0.000 0.276 88 P C -0.197 177.195 177.300 0.152 0.000 1.243 88 P CA -0.753 62.346 63.100 -0.001 0.000 0.768 88 P CB 0.922 32.559 31.700 -0.105 0.000 0.856 89 R N 3.329 123.880 120.500 0.083 0.000 2.159 89 R HA -0.436 3.942 4.340 0.063 0.000 0.252 89 R C -0.631 175.760 176.300 0.151 0.000 1.144 89 R CA 3.064 59.215 56.100 0.085 0.000 0.961 89 R CB 0.143 30.468 30.300 0.043 0.000 0.877 89 R HN 0.477 8.770 8.270 0.039 0.000 0.444 90 T N -4.992 109.641 114.554 0.131 0.000 2.887 90 T HA 0.788 5.416 4.350 0.221 -0.145 0.292 90 T C -0.865 173.875 174.700 0.067 0.000 1.087 90 T CA -0.732 61.447 62.100 0.131 0.000 1.009 90 T CB 3.674 72.575 68.868 0.054 0.000 1.203 90 T HN -0.709 7.583 8.240 0.076 -0.006 0.518 91 V N 1.221 121.147 119.914 0.019 0.000 2.686 91 V HA 0.232 4.310 4.120 -0.069 0.000 0.306 91 V C -1.492 174.562 176.094 -0.067 0.000 1.065 91 V CA -1.278 60.985 62.300 -0.063 0.000 0.894 91 V CB 3.776 35.518 31.823 -0.135 0.000 1.004 91 V HN 1.074 9.179 8.190 0.037 0.107 0.424 92 T N 3.303 117.822 114.554 -0.057 0.000 2.944 92 T HA 0.485 4.799 4.350 -0.060 0.000 0.284 92 T C -1.020 173.650 174.700 -0.051 0.000 1.010 92 T CA -3.184 58.885 62.100 -0.051 0.000 1.025 92 T CB 0.316 69.164 68.868 -0.033 0.000 1.079 92 T HN 0.190 8.397 8.240 -0.055 0.000 0.516 93 P HA 0.061 4.453 4.420 -0.045 0.000 0.237 93 P C -0.539 176.751 177.300 -0.017 0.000 1.178 93 P CA 0.950 64.026 63.100 -0.041 0.000 0.766 93 P CB 0.055 31.727 31.700 -0.047 0.000 0.876 94 A N -3.492 119.321 122.820 -0.012 0.000 2.021 94 A HA -0.041 4.281 4.320 0.004 0.000 0.216 94 A C 0.971 178.564 177.584 0.015 0.000 1.163 94 A CA 1.561 53.600 52.037 0.003 0.000 0.676 94 A CB 0.158 19.161 19.000 0.004 0.000 0.818 94 A HN -0.670 7.409 8.150 -0.019 0.059 0.453 95 M N -2.985 116.613 119.600 -0.004 0.000 2.476 95 M HA -0.102 4.373 4.480 -0.008 0.000 0.262 95 M C -0.189 176.093 176.300 -0.029 0.000 1.111 95 M CA 1.361 56.643 55.300 -0.031 0.000 1.127 95 M CB 1.314 33.867 32.600 -0.078 0.000 1.376 95 M HN -0.724 7.447 8.290 -0.015 0.110 0.465 96 V N 0.028 119.953 119.914 0.019 0.000 2.458 96 V HA -0.430 3.766 4.120 0.127 0.000 0.287 96 V C -1.063 175.063 176.094 0.054 0.000 1.009 96 V CA 2.094 64.444 62.300 0.082 0.000 1.091 96 V CB -0.234 31.650 31.823 0.102 0.000 0.960 96 V HN -0.697 7.372 8.190 0.011 0.127 0.476 97 E N 7.567 127.803 120.200 0.059 0.000 2.033 97 E HA -0.187 4.181 4.350 0.030 0.000 0.189 97 E C -0.323 176.303 176.600 0.045 0.000 0.979 97 E CA 1.836 58.264 56.400 0.047 0.000 0.802 97 E CB 1.222 30.952 29.700 0.050 0.000 0.763 97 E HN 0.506 8.792 8.360 0.070 0.116 0.449 98 G N -4.598 104.253 108.800 0.086 0.000 2.672 98 G HA2 0.484 4.392 3.960 -0.087 0.000 0.292 98 G HA3 0.484 4.411 3.960 -0.056 0.000 0.292 98 G C -2.822 172.087 174.900 0.015 0.000 1.375 98 G CA -1.071 44.017 45.100 -0.019 0.000 0.890 98 G HN -0.701 7.682 8.290 0.155 0.000 0.476 99 I N -5.058 115.332 120.570 -0.300 0.000 2.785 99 I HA 0.953 5.399 4.170 0.261 -0.119 0.302 99 I C -2.141 173.648 176.117 -0.546 0.000 1.069 99 I CA -2.319 58.907 61.300 -0.124 0.000 1.045 99 I CB 3.777 41.763 38.000 -0.024 0.000 1.236 99 I HN 0.135 8.071 8.210 -0.456 0.000 0.429 100 Y N -0.522 119.759 120.300 -0.032 0.000 2.625 100 Y HA 0.450 4.981 4.550 -0.116 -0.051 0.338 100 Y C -1.658 174.131 175.900 -0.185 0.000 1.123 100 Y CA -1.238 56.771 58.100 -0.152 0.000 1.046 100 Y CB 4.198 42.486 38.460 -0.286 0.000 1.299 100 Y HN 1.176 9.571 8.280 0.347 0.093 0.464 101 K N -1.505 118.839 120.400 -0.093 0.000 2.279 101 K HA 0.458 4.974 4.320 -0.012 -0.203 0.238 101 K C -2.090 174.400 176.600 -0.184 0.000 1.084 101 K CA -2.263 53.979 56.287 -0.075 0.000 0.885 101 K CB 4.073 36.574 32.500 0.002 0.000 1.319 101 K HN 1.141 9.205 8.250 -0.089 0.133 0.494 102 Y N 0.486 120.731 120.300 -0.093 0.000 2.332 102 Y HA 0.243 4.996 4.550 0.132 -0.125 0.326 102 Y C -1.787 174.178 175.900 0.108 0.000 0.978 102 Y CA -1.224 56.917 58.100 0.068 0.000 1.205 102 Y CB 1.731 40.288 38.460 0.161 0.000 1.131 102 Y HN -0.291 8.224 8.280 0.195 -0.117 0.462 103 N N 8.760 127.301 118.700 -0.264 0.000 2.412 103 N HA -0.178 4.526 4.740 -0.060 0.000 0.279 103 N C 0.181 175.477 175.510 -0.356 0.000 1.287 103 N CA 1.127 54.053 53.050 -0.206 0.000 0.948 103 N CB 0.250 38.662 38.487 -0.125 0.000 1.255 103 N HN 0.863 9.018 8.380 -0.180 0.117 0.485 104 S N 3.448 119.132 115.700 -0.026 0.000 2.650 104 S HA -0.001 4.624 4.470 0.258 0.000 0.219 104 S C -0.086 174.571 174.600 0.095 0.000 0.960 104 S CA 1.482 59.783 58.200 0.168 0.000 0.925 104 S CB 0.088 63.465 63.200 0.295 0.000 0.775 104 S HN 0.540 8.896 8.310 0.076 0.000 0.525 105 D N -1.360 119.056 120.400 0.026 0.000 2.514 105 D HA 0.138 4.810 4.640 0.053 0.000 0.249 105 D C -0.161 176.149 176.300 0.018 0.000 1.036 105 D CA 1.041 55.061 54.000 0.032 0.000 0.911 105 D CB 0.269 41.083 40.800 0.024 0.000 1.145 105 D HN -0.190 8.081 8.370 -0.017 0.089 0.495 106 R N -1.844 118.648 120.500 -0.013 0.000 2.308 106 R HA 0.108 4.452 4.340 0.008 0.000 0.202 106 R C -0.539 175.752 176.300 -0.016 0.000 0.898 106 R CA -0.364 55.730 56.100 -0.009 0.000 1.046 106 R CB 0.631 30.926 30.300 -0.009 0.000 1.026 106 R HN -0.043 8.203 8.270 -0.041 0.000 0.512 107 K N -2.982 117.378 120.400 -0.067 0.000 3.125 107 K HA -0.396 3.888 4.320 -0.208 -0.089 0.268 107 K C -1.345 175.236 176.600 -0.032 0.000 1.078 107 K CA 1.091 57.365 56.287 -0.021 0.000 0.775 107 K CB -2.130 30.473 32.500 0.172 0.000 1.253 107 K HN 0.125 8.172 8.250 -0.115 0.133 0.486 108 R N -4.233 116.188 120.500 -0.133 0.000 2.987 108 R HA 0.281 4.666 4.340 0.075 0.000 0.248 108 R C -2.055 174.348 176.300 0.172 0.000 1.264 108 R CA -2.076 54.041 56.100 0.029 0.000 1.026 108 R CB 3.029 33.355 30.300 0.043 0.000 1.286 108 R HN -0.709 7.425 8.270 -0.226 0.000 0.483 109 F N -0.616 119.330 119.950 -0.006 0.000 2.492 109 F HA 0.653 5.355 4.527 0.069 -0.133 0.327 109 F C 0.345 176.187 175.800 0.071 0.000 1.079 109 F CA -1.656 56.378 58.000 0.058 0.000 0.967 109 F CB 2.787 41.835 39.000 0.081 0.000 1.169 109 F HN 0.122 8.600 8.300 0.298 0.000 0.472 110 T N 4.070 118.670 114.554 0.075 0.000 2.883 110 T HA 0.211 4.628 4.350 0.112 0.000 0.296 110 T C -2.323 172.413 174.700 0.060 0.000 1.117 110 T CA -1.156 60.986 62.100 0.070 0.000 1.006 110 T CB 2.830 71.715 68.868 0.028 0.000 1.191 110 T HN 0.462 8.537 8.240 -0.102 0.103 0.508 111 Q N 1.706 121.518 119.800 0.019 0.000 2.193 111 Q HA 0.229 4.515 4.340 -0.254 -0.099 0.246 111 Q C -1.085 174.819 176.000 -0.159 0.000 0.959 111 Q CA -0.832 54.877 55.803 -0.158 0.000 0.904 111 Q CB 2.406 31.021 28.738 -0.205 0.000 1.238 111 Q HN 0.238 8.521 8.270 0.022 0.000 0.469 112 I N 0.851 121.276 120.570 -0.242 0.000 2.437 112 I HA 0.369 4.482 4.170 -0.094 0.000 0.298 112 I C -0.814 175.224 176.117 -0.131 0.000 0.984 112 I CA -4.455 56.758 61.300 -0.144 0.000 1.214 112 I CB -0.841 37.088 38.000 -0.119 0.000 1.365 112 I HN 0.020 7.983 8.210 -0.412 0.000 0.469 113 P HA -0.042 4.336 4.420 -0.070 0.000 0.241 113 P C -1.431 175.834 177.300 -0.059 0.000 1.191 113 P CA 0.672 63.734 63.100 -0.064 0.000 0.771 113 P CB 0.295 31.970 31.700 -0.042 0.000 0.929 114 A N -0.843 121.940 122.820 -0.063 0.000 2.350 114 A HA 0.256 4.550 4.320 -0.043 0.000 0.318 114 A C -1.569 175.978 177.584 -0.061 0.000 1.132 114 A CA -1.031 50.976 52.037 -0.050 0.000 0.811 114 A CB 2.488 21.467 19.000 -0.035 0.000 1.313 114 A HN -0.849 7.196 8.150 -0.071 0.063 0.454 115 K N -1.998 118.375 120.400 -0.044 0.000 2.358 115 K HA 0.092 4.379 4.320 -0.055 0.000 0.200 115 K C -1.091 175.493 176.600 -0.027 0.000 1.030 115 K CA -0.111 56.152 56.287 -0.039 0.000 1.097 115 K CB 0.456 32.939 32.500 -0.029 0.000 0.862 115 K HN 0.306 8.535 8.250 -0.035 0.000 0.534 116 T N -0.855 113.683 114.554 -0.028 0.000 2.944 116 T HA 0.108 4.441 4.350 -0.028 0.000 0.284 116 T C -0.440 174.244 174.700 -0.027 0.000 1.010 116 T CA -0.696 61.388 62.100 -0.026 0.000 1.025 116 T CB 1.032 69.887 68.868 -0.022 0.000 1.079 116 T HN -0.501 7.663 8.240 -0.030 0.058 0.516 117 M N 1.486 121.064 119.600 -0.038 0.000 2.245 117 M HA -0.048 4.410 4.480 -0.037 0.000 0.330 117 M C -0.983 175.321 176.300 0.007 0.000 1.098 117 M CA 0.699 55.977 55.300 -0.038 0.000 1.172 117 M CB 0.533 33.079 32.600 -0.090 0.000 1.467 117 M HN 0.222 8.485 8.290 -0.046 0.000 0.454 118 S N 0.641 116.381 115.700 0.067 0.000 2.586 118 S HA 0.096 4.603 4.470 0.062 0.000 0.277 118 S C -0.446 174.247 174.600 0.153 0.000 1.131 118 S CA -0.309 57.940 58.200 0.081 0.000 0.848 118 S CB 2.662 65.880 63.200 0.031 0.000 1.091 118 S HN -0.131 8.244 8.310 0.108 0.000 0.453 119 M N 1.904 121.536 119.600 0.052 0.000 2.530 119 M HA -0.198 4.081 4.480 -0.335 0.000 0.261 119 M C 0.070 176.307 176.300 -0.104 0.000 1.067 119 M CA 2.345 57.574 55.300 -0.119 0.000 1.071 119 M CB -0.521 32.015 32.600 -0.107 0.000 1.405 119 M HN 0.521 8.829 8.290 0.030 0.000 0.478 120 S N -0.623 115.070 115.700 -0.011 0.000 2.685 120 S HA 0.091 4.556 4.470 -0.007 0.000 0.240 120 S C -0.930 173.692 174.600 0.037 0.000 0.967 120 S CA 0.354 58.556 58.200 0.004 0.000 1.009 120 S CB -0.282 62.919 63.200 0.003 0.000 0.776 120 S HN -0.262 7.998 8.310 0.013 0.058 0.467 121 V N -1.035 118.929 119.914 0.084 0.000 2.864 121 V HA 0.026 4.316 4.120 0.092 -0.115 0.314 121 V C -1.800 174.429 176.094 0.225 0.000 1.073 121 V CA -1.286 61.103 62.300 0.148 0.000 0.956 121 V CB 2.853 34.779 31.823 0.172 0.000 1.023 121 V HN -0.603 7.523 8.190 0.072 0.107 0.435 122 D N 0.767 121.290 120.400 0.206 0.000 2.848 122 D HA 0.238 5.082 4.640 0.341 0.000 0.303 122 D C -1.820 174.666 176.300 0.310 0.000 1.665 122 D CA -0.369 53.785 54.000 0.256 0.000 0.807 122 D CB 2.632 43.552 40.800 0.201 0.000 1.288 122 D HN 0.952 9.294 8.370 0.154 0.120 0.441 123 A N -4.713 118.334 122.820 0.379 0.000 2.594 123 A HA 0.283 5.110 4.320 0.844 0.000 0.301 123 A C -3.128 174.856 177.584 0.666 0.000 1.022 123 A CA 0.431 52.820 52.037 0.587 0.000 0.738 123 A CB 2.042 21.219 19.000 0.296 0.000 1.263 123 A HN -0.622 7.736 8.150 0.347 0.000 0.409 124 F N -3.257 116.921 119.950 0.380 0.000 2.686 124 F HA 0.911 5.835 4.527 0.455 -0.124 0.311 124 F C -2.418 173.547 175.800 0.275 0.000 1.128 124 F CA -1.738 56.449 58.000 0.312 0.000 0.946 124 F CB 3.471 42.565 39.000 0.156 0.000 1.336 124 F HN 0.043 8.793 8.300 0.751 0.000 0.457 125 T N -0.827 113.790 114.554 0.105 0.000 2.965 125 T HA 0.442 4.653 4.350 -0.232 0.000 0.306 125 T C -0.121 174.592 174.700 0.021 0.000 0.991 125 T CA -1.237 60.843 62.100 -0.034 0.000 1.001 125 T CB 1.629 70.534 68.868 0.062 0.000 0.984 125 T HN 0.142 8.575 8.240 0.320 0.000 0.446 126 I N 0.750 121.271 120.570 -0.081 0.000 3.543 126 I HA -0.107 4.163 4.170 -0.015 -0.109 0.262 126 I C -0.401 175.659 176.117 -0.094 0.000 1.301 126 I CA 0.603 61.846 61.300 -0.095 0.000 1.242 126 I CB 0.438 38.282 38.000 -0.260 0.000 1.402 126 I HN 0.416 8.494 8.210 -0.220 0.000 0.671 127 Q N 0.310 119.983 119.800 -0.213 0.000 2.841 127 Q HA -0.172 4.106 4.340 -0.103 0.000 0.198 127 Q C 0.437 176.308 176.000 -0.215 0.000 1.135 127 Q CA 1.298 56.949 55.803 -0.252 0.000 1.167 127 Q CB 1.126 29.540 28.738 -0.539 0.000 1.288 127 Q HN -0.083 8.029 8.270 -0.262 0.000 0.670 128 G N -3.584 105.135 108.800 -0.134 0.000 2.709 128 G HA2 0.045 4.154 3.960 0.249 0.000 0.208 128 G HA3 0.045 4.066 3.960 0.102 0.000 0.208 128 G C 0.827 175.740 174.900 0.022 0.000 1.129 128 G CA 0.635 45.770 45.100 0.059 0.000 0.793 128 G HN 0.564 8.782 8.290 -0.120 0.000 0.524 129 H N -0.855 118.229 119.070 0.025 0.000 2.545 129 H HA -0.161 4.415 4.556 0.034 0.000 0.282 129 H C 0.348 175.649 175.328 -0.045 0.000 1.020 129 H CA 1.539 57.590 56.048 0.004 0.000 1.243 129 H CB -0.035 29.722 29.762 -0.008 0.000 1.377 129 H HN -0.253 7.894 8.280 -0.223 0.000 0.581 130 L N -1.213 119.786 121.223 -0.374 0.000 1.973 130 L HA -0.176 4.039 4.340 -0.207 0.000 0.208 130 L C 1.546 178.257 176.870 -0.264 0.000 1.073 130 L CA 1.937 56.536 54.840 -0.401 0.000 0.746 130 L CB -0.724 40.900 42.059 -0.725 0.000 0.891 130 L HN -0.162 7.663 8.230 -0.578 0.058 0.433 131 W N -5.053 116.200 121.300 -0.078 0.000 2.311 131 W HA -0.293 4.331 4.660 -0.061 0.000 0.326 131 W C 0.808 177.318 176.519 -0.014 0.000 1.239 131 W CA 0.649 57.963 57.345 -0.051 0.000 1.258 131 W CB -0.376 29.052 29.460 -0.053 0.000 1.165 131 W HN -0.897 6.988 8.180 -0.492 0.000 0.466 132 Q N -2.379 117.560 119.800 0.233 0.000 2.539 132 Q HA -0.085 4.341 4.340 0.143 0.000 0.268 132 Q C -0.037 176.027 176.000 0.106 0.000 1.109 132 Q CA 0.907 56.798 55.803 0.147 0.000 0.968 132 Q CB 0.452 29.268 28.738 0.130 0.000 1.309 132 Q HN -0.642 7.788 8.270 0.268 0.000 0.497 133 S N -0.061 115.689 115.700 0.083 0.000 2.525 133 S HA 0.146 4.652 4.470 0.060 0.000 0.290 133 S C -0.312 174.319 174.600 0.052 0.000 1.152 133 S CA -0.378 57.859 58.200 0.062 0.000 1.072 133 S CB 0.570 63.802 63.200 0.053 0.000 1.027 133 S HN 0.207 8.565 8.310 0.080 0.000 0.500 134 K N 3.912 124.335 120.400 0.040 0.000 3.124 134 K HA 0.065 4.398 4.320 0.022 0.000 0.239 134 K C -1.427 175.179 176.600 0.009 0.000 2.430 134 K CA 0.277 56.578 56.287 0.024 0.000 1.531 134 K CB 0.706 33.220 32.500 0.024 0.000 2.699 134 K HN 0.345 8.617 8.250 0.037 0.000 0.516 135 K N -1.156 119.248 120.400 0.006 0.000 2.735 135 K HA 0.189 4.510 4.320 0.001 0.000 0.295 135 K C -2.122 174.476 176.600 -0.004 0.000 1.052 135 K CA -0.016 56.268 56.287 -0.005 0.000 0.853 135 K CB 1.408 33.897 32.500 -0.019 0.000 1.535 135 K HN 0.199 8.459 8.250 0.017 0.000 0.383 136 S N -0.329 115.366 115.700 -0.008 0.000 2.556 136 S HA 0.192 4.657 4.470 -0.007 0.000 0.280 136 S C -1.129 173.465 174.600 -0.010 0.000 1.141 136 S CA -0.552 57.644 58.200 -0.006 0.000 0.883 136 S CB 1.797 64.997 63.200 -0.000 0.000 1.103 136 S HN 0.237 8.542 8.310 -0.010 0.000 0.453 137 G N 1.998 110.791 108.800 -0.012 0.000 2.442 137 G HA2 0.405 4.360 3.960 -0.009 0.000 0.296 137 G HA3 0.405 4.357 3.960 -0.014 0.000 0.296 137 G C -3.131 171.762 174.900 -0.012 0.000 1.564 137 G CA -0.630 44.464 45.100 -0.012 0.000 0.828 137 G HN 0.241 8.525 8.290 -0.010 0.000 0.571 138 P HA 0.734 5.149 4.420 -0.008 0.000 0.279 138 P C -1.563 175.731 177.300 -0.011 0.000 1.282 138 P CA -0.693 62.401 63.100 -0.009 0.000 0.788 138 P CB 1.365 33.061 31.700 -0.007 0.000 1.139 139 S N -1.772 113.923 115.700 -0.010 0.000 2.605 139 S HA 0.242 4.706 4.470 -0.011 0.000 0.279 139 S C -1.464 173.131 174.600 -0.009 0.000 1.166 139 S CA -0.207 57.986 58.200 -0.010 0.000 0.975 139 S CB 1.590 64.782 63.200 -0.013 0.000 1.111 139 S HN -0.273 8.032 8.310 -0.009 0.000 0.465 140 S N 2.826 118.522 115.700 -0.008 0.000 3.798 140 S HA 0.162 4.628 4.470 -0.007 0.000 0.227 140 S C -0.022 174.574 174.600 -0.006 0.000 1.126 140 S CA 0.179 58.375 58.200 -0.007 0.000 1.030 140 S CB 0.921 64.118 63.200 -0.006 0.000 1.189 140 S HN 0.114 8.419 8.310 -0.008 0.000 0.464 141 G N 0.000 108.796 108.800 -0.006 0.000 5.446 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 141 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 141 G HN 0.000 8.286 8.290 -0.006 0.000 0.925