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 2l5x_1_D DATA FIRST_RESID 9 DATA SEQUENCE NVKYNFMRII KYEFILNDAL NQSIIRANDQ YLTAAALHNL DEAVKFDMGA DATA SEQUENCE YKSSKDDAKI TVILRISKTQ LYVTAQDEDQ PVLLKEMPEI PKTITGSETN DATA SEQUENCE LLFFWETHGT KNYFTSVAHP NLFIATKQDY WVCLAGGPPS ITDFQILENQ DATA SEQUENCE A 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 9 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 9 N C 0.000 175.499 175.510 -0.019 0.000 1.280 9 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 9 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 10 V N 2.902 122.807 119.914 -0.016 0.000 2.406 10 V HA 0.049 4.187 4.120 0.030 0.000 0.272 10 V C -0.697 175.352 176.094 -0.075 0.000 1.043 10 V CA 0.031 62.341 62.300 0.016 0.000 0.915 10 V CB 0.792 32.675 31.823 0.100 0.000 0.988 10 V HN 0.059 8.238 8.190 -0.019 0.000 0.466 11 K N 5.936 126.312 120.400 -0.039 0.000 2.123 11 K HA 0.272 4.387 4.320 -0.343 0.000 0.259 11 K C -0.647 176.007 176.600 0.090 0.000 0.960 11 K CA -1.481 54.736 56.287 -0.116 0.000 0.872 11 K CB 1.201 33.675 32.500 -0.044 0.000 1.079 11 K HN 0.100 8.360 8.250 0.017 0.000 0.440 12 Y N 1.129 121.480 120.300 0.085 0.000 2.385 12 Y HA 0.238 5.036 4.550 0.140 -0.164 0.341 12 Y C -0.189 175.815 175.900 0.174 0.000 0.965 12 Y CA -3.420 54.776 58.100 0.161 0.000 1.180 12 Y CB -0.469 38.151 38.460 0.266 0.000 1.139 12 Y HN -0.224 7.834 8.280 -0.370 0.000 0.502 13 N N 3.039 121.896 118.700 0.261 0.000 2.456 13 N HA 0.322 5.185 4.740 0.205 0.000 0.288 13 N C -0.338 175.251 175.510 0.131 0.000 1.059 13 N CA -1.352 51.783 53.050 0.141 0.000 0.946 13 N CB 2.395 40.870 38.487 -0.021 0.000 1.150 13 N HN -0.419 8.104 8.380 0.239 0.000 0.479 14 F N -0.025 120.010 119.950 0.142 0.000 2.578 14 F HA -0.002 4.805 4.527 0.192 -0.165 0.376 14 F C -1.020 174.844 175.800 0.108 0.000 1.085 14 F CA 0.002 58.087 58.000 0.143 0.000 1.260 14 F CB -0.264 38.806 39.000 0.116 0.000 1.095 14 F HN -0.380 8.188 8.300 0.448 0.000 0.573 15 M N 4.513 124.203 119.600 0.150 0.000 2.369 15 M HA -0.019 4.424 4.480 -0.061 0.000 0.254 15 M C -1.255 175.115 176.300 0.116 0.000 1.136 15 M CA 1.080 56.410 55.300 0.050 0.000 1.190 15 M CB 1.730 34.364 32.600 0.056 0.000 1.289 15 M HN 0.300 8.628 8.290 0.256 0.116 0.468 16 R N -3.759 116.854 120.500 0.189 0.000 2.634 16 R HA 0.142 4.610 4.340 0.213 0.000 0.263 16 R C -2.546 173.869 176.300 0.192 0.000 1.060 16 R CA -1.103 55.109 56.100 0.187 0.000 0.898 16 R CB 1.302 31.681 30.300 0.132 0.000 1.253 16 R HN -0.287 8.105 8.270 0.203 0.000 0.461 17 I N 2.852 123.530 120.570 0.179 0.000 2.379 17 I HA 0.119 4.383 4.170 0.157 0.000 0.290 17 I C 0.350 176.560 176.117 0.154 0.000 1.063 17 I CA -1.385 60.011 61.300 0.159 0.000 1.351 17 I CB -1.488 36.594 38.000 0.136 0.000 1.410 17 I HN 0.307 8.625 8.210 0.180 0.000 0.505 18 I N 6.553 127.204 120.570 0.135 0.000 6.652 18 I HA 0.006 4.228 4.170 0.087 0.000 0.177 18 I C -0.023 176.191 176.117 0.162 0.000 1.020 18 I CA -0.212 61.143 61.300 0.092 0.000 1.612 18 I CB 0.983 38.967 38.000 -0.026 0.000 1.403 18 I HN 0.004 8.291 8.210 0.128 0.000 0.575 19 K N -0.308 120.163 120.400 0.119 0.000 2.139 19 K HA 0.173 4.548 4.320 0.091 0.000 0.243 19 K C -1.989 174.765 176.600 0.256 0.000 0.983 19 K CA -0.516 55.867 56.287 0.160 0.000 0.890 19 K CB 2.323 34.906 32.500 0.138 0.000 1.090 19 K HN -0.161 8.114 8.250 0.042 0.000 0.445 20 Y N -5.295 115.117 120.300 0.188 0.000 2.562 20 Y HA 0.323 5.008 4.550 0.041 -0.111 0.345 20 Y C -0.625 175.081 175.900 -0.324 0.000 1.045 20 Y CA -1.863 56.222 58.100 -0.024 0.000 1.028 20 Y CB 3.078 41.509 38.460 -0.047 0.000 1.297 20 Y HN -0.260 7.788 8.280 -0.385 0.000 0.463 21 E N -2.160 118.015 120.200 -0.041 0.000 2.660 21 E HA -0.450 3.846 4.350 -0.089 0.000 0.260 21 E C -1.952 174.423 176.600 -0.376 0.000 1.122 21 E CA 1.428 57.712 56.400 -0.194 0.000 0.755 21 E CB -2.540 27.055 29.700 -0.175 0.000 1.345 21 E HN 0.015 8.368 8.360 0.106 0.071 0.421 22 F N -2.861 117.069 119.950 -0.033 0.000 2.422 22 F HA 0.258 4.744 4.527 -0.068 0.000 0.333 22 F C -0.168 175.601 175.800 -0.052 0.000 1.095 22 F CA -1.253 56.711 58.000 -0.059 0.000 1.038 22 F CB 2.032 40.986 39.000 -0.077 0.000 1.156 22 F HN -0.950 7.308 8.300 0.016 0.051 0.483 23 I N -2.386 118.269 120.570 0.141 0.000 2.412 23 I HA 0.381 4.538 4.170 -0.023 0.000 0.296 23 I C -1.575 174.572 176.117 0.049 0.000 0.987 23 I CA -1.414 59.901 61.300 0.024 0.000 1.180 23 I CB 1.712 39.686 38.000 -0.044 0.000 1.340 23 I HN -0.027 8.299 8.210 0.194 0.000 0.455 24 L N -0.720 120.518 121.223 0.025 0.000 2.295 24 L HA 0.563 5.059 4.340 0.090 -0.102 0.285 24 L C -1.200 175.735 176.870 0.108 0.000 1.035 24 L CA -1.036 53.841 54.840 0.061 0.000 0.806 24 L CB 1.051 43.116 42.059 0.009 0.000 1.214 24 L HN 0.040 8.260 8.230 -0.018 0.000 0.426 25 N N 1.599 120.409 118.700 0.184 0.000 2.240 25 N HA 0.592 5.635 4.740 0.239 -0.160 0.302 25 N C -1.081 174.609 175.510 0.300 0.000 1.106 25 N CA -1.600 51.580 53.050 0.217 0.000 0.778 25 N CB 3.923 42.477 38.487 0.112 0.000 1.431 25 N HN 0.407 8.886 8.380 0.165 0.000 0.479 26 D N 0.695 121.250 120.400 0.259 0.000 2.506 26 D HA 0.102 4.822 4.640 0.133 0.000 0.272 26 D C -0.357 175.944 176.300 0.002 0.000 1.214 26 D CA -1.482 52.563 54.000 0.076 0.000 1.067 26 D CB 2.166 42.849 40.800 -0.195 0.000 1.117 26 D HN -0.264 8.238 8.370 0.219 0.000 0.578 27 A N -2.822 119.954 122.820 -0.072 0.000 2.125 27 A HA -0.188 4.115 4.320 -0.029 0.000 0.219 27 A C 1.062 178.626 177.584 -0.033 0.000 1.156 27 A CA 1.981 53.988 52.037 -0.049 0.000 0.671 27 A CB -0.012 18.947 19.000 -0.069 0.000 0.794 27 A HN 0.360 8.421 8.150 -0.149 0.000 0.459 28 L N -3.681 117.521 121.223 -0.035 0.000 2.395 28 L HA -0.192 4.133 4.340 -0.025 0.000 0.218 28 L C -0.013 176.855 176.870 -0.003 0.000 1.130 28 L CA 0.273 55.100 54.840 -0.022 0.000 0.826 28 L CB 0.143 42.187 42.059 -0.024 0.000 0.941 28 L HN -0.052 8.621 8.230 -0.054 -0.475 0.451 29 N N -2.325 116.383 118.700 0.013 0.000 2.573 29 N HA -0.420 4.439 4.740 0.047 -0.091 0.275 29 N C -2.042 173.488 175.510 0.034 0.000 1.208 29 N CA 0.956 54.024 53.050 0.029 0.000 0.688 29 N CB -1.079 37.418 38.487 0.017 0.000 0.882 29 N HN -0.216 8.003 8.380 0.011 0.167 0.548 30 Q N -0.732 119.102 119.800 0.056 0.000 2.274 30 Q HA 0.238 4.599 4.340 0.035 0.000 0.268 30 Q C -1.167 174.874 176.000 0.069 0.000 1.015 30 Q CA -1.851 53.983 55.803 0.052 0.000 0.775 30 Q CB 4.496 33.261 28.738 0.045 0.000 1.256 30 Q HN -0.608 7.815 8.270 0.081 -0.105 0.442 31 S N 4.768 120.489 115.700 0.035 0.000 2.533 31 S HA 0.066 4.863 4.470 0.027 -0.310 0.282 31 S C 0.653 175.255 174.600 0.003 0.000 1.304 31 S CA 0.457 58.664 58.200 0.011 0.000 1.063 31 S CB 0.546 63.730 63.200 -0.027 0.000 0.881 31 S HN 0.589 8.849 8.310 0.024 0.064 0.493 32 I N 1.470 122.034 120.570 -0.010 0.000 2.460 32 I HA 0.045 4.239 4.170 0.040 0.000 0.297 32 I C -1.541 174.526 176.117 -0.084 0.000 1.139 32 I CA 0.109 61.396 61.300 -0.021 0.000 1.340 32 I CB -1.665 36.303 38.000 -0.053 0.000 1.444 32 I HN -0.191 8.010 8.210 -0.015 0.000 0.557 33 I N 7.087 127.632 120.570 -0.042 0.000 2.488 33 I HA 0.103 4.208 4.170 -0.108 0.000 0.299 33 I C -1.293 174.806 176.117 -0.030 0.000 0.984 33 I CA -1.251 60.010 61.300 -0.066 0.000 1.250 33 I CB 2.266 40.229 38.000 -0.062 0.000 1.389 33 I HN -0.153 8.056 8.210 -0.002 0.000 0.488 34 R N 6.562 127.032 120.500 -0.050 0.000 2.242 34 R HA -0.110 4.239 4.340 0.016 0.000 0.334 34 R C -1.148 175.173 176.300 0.035 0.000 1.071 34 R CA 0.493 56.587 56.100 -0.010 0.000 0.922 34 R CB 0.062 30.334 30.300 -0.046 0.000 1.023 34 R HN -0.394 7.826 8.270 -0.082 0.000 0.458 35 A N 7.529 130.408 122.820 0.099 0.000 1.973 35 A HA 0.205 4.578 4.320 0.088 0.000 0.210 35 A C -0.300 177.370 177.584 0.143 0.000 1.200 35 A CA 0.831 52.945 52.037 0.130 0.000 0.707 35 A CB 1.425 20.544 19.000 0.197 0.000 0.862 35 A HN 0.422 8.651 8.150 0.132 0.000 0.461 36 N N -4.149 114.648 118.700 0.161 0.000 3.039 36 N HA 0.100 4.896 4.740 0.094 0.000 0.257 36 N C -2.392 173.167 175.510 0.081 0.000 1.497 36 N CA -0.640 52.487 53.050 0.128 0.000 0.861 36 N CB 2.472 41.070 38.487 0.185 0.000 1.479 36 N HN -0.371 8.117 8.380 0.180 0.000 0.547 37 D N -2.999 117.424 120.400 0.037 0.000 2.325 37 D HA -0.058 4.594 4.640 0.021 0.000 0.234 37 D C -1.123 175.163 176.300 -0.023 0.000 1.122 37 D CA 1.069 55.075 54.000 0.010 0.000 0.850 37 D CB 0.285 41.083 40.800 -0.003 0.000 0.921 37 D HN 0.248 8.639 8.370 0.035 0.000 0.513 38 Q N -3.817 115.951 119.800 -0.053 0.000 2.106 38 Q HA -0.029 4.233 4.340 -0.129 0.000 0.230 38 Q C -1.778 174.082 176.000 -0.235 0.000 0.720 38 Q CA 0.418 56.104 55.803 -0.196 0.000 0.899 38 Q CB 2.266 30.788 28.738 -0.360 0.000 1.232 38 Q HN -0.252 7.904 8.270 0.002 0.115 0.461 39 Y N -1.709 118.625 120.300 0.058 0.000 2.364 39 Y HA 0.219 4.793 4.550 0.041 0.000 0.340 39 Y C -1.729 174.324 175.900 0.255 0.000 0.975 39 Y CA -1.675 56.492 58.100 0.112 0.000 1.089 39 Y CB 1.734 40.251 38.460 0.094 0.000 1.192 39 Y HN -0.355 7.980 8.280 0.092 0.000 0.454 40 L N 1.009 122.554 121.223 0.537 0.000 2.410 40 L HA 0.386 4.904 4.340 0.297 0.000 0.270 40 L C -0.941 176.162 176.870 0.389 0.000 0.983 40 L CA -0.670 54.392 54.840 0.369 0.000 0.822 40 L CB 3.760 45.961 42.059 0.235 0.000 1.285 40 L HN 0.411 8.998 8.230 0.595 0.000 0.409 41 T N -0.635 114.035 114.554 0.195 0.000 2.856 41 T HA 0.355 4.752 4.350 0.077 0.000 0.283 41 T C -1.189 173.537 174.700 0.043 0.000 1.008 41 T CA -2.483 59.645 62.100 0.046 0.000 0.997 41 T CB 2.098 70.879 68.868 -0.145 0.000 0.992 41 T HN -0.113 8.220 8.240 0.155 0.000 0.454 42 A N 4.718 127.564 122.820 0.043 0.000 2.320 42 A HA 0.425 4.943 4.320 0.052 -0.167 0.287 42 A C -1.808 175.782 177.584 0.009 0.000 1.181 42 A CA -0.997 51.069 52.037 0.049 0.000 0.831 42 A CB 0.800 19.857 19.000 0.094 0.000 1.102 42 A HN 0.339 8.513 8.150 0.040 0.000 0.513 43 A N 3.229 126.056 122.820 0.011 0.000 2.547 43 A HA 0.363 4.689 4.320 0.009 0.000 0.297 43 A C -2.008 175.591 177.584 0.024 0.000 1.056 43 A CA -1.199 50.848 52.037 0.016 0.000 0.688 43 A CB 3.011 22.027 19.000 0.027 0.000 1.282 43 A HN 0.187 8.344 8.150 0.012 0.000 0.400 44 A N 2.468 125.313 122.820 0.041 0.000 2.548 44 A HA -0.110 4.286 4.320 0.025 -0.061 0.247 44 A C 0.127 177.743 177.584 0.052 0.000 1.067 44 A CA 0.174 52.237 52.037 0.043 0.000 0.757 44 A CB -0.094 18.935 19.000 0.047 0.000 0.996 44 A HN 0.221 8.395 8.150 0.039 0.000 0.504 45 L N 1.618 122.831 121.223 -0.017 0.000 2.461 45 L HA 0.058 4.350 4.340 -0.255 -0.105 0.272 45 L C 0.636 177.484 176.870 -0.036 0.000 1.197 45 L CA 0.865 55.635 54.840 -0.117 0.000 0.836 45 L CB 0.176 42.170 42.059 -0.108 0.000 1.105 45 L HN -0.323 7.899 8.230 -0.012 0.000 0.477 46 H N -1.152 117.908 119.070 -0.016 0.000 3.899 46 H HA 0.205 4.754 4.556 -0.012 0.000 0.260 46 H C -0.351 174.969 175.328 -0.015 0.000 1.122 46 H CA 0.171 56.210 56.048 -0.014 0.000 1.165 46 H CB 1.411 31.164 29.762 -0.015 0.000 1.503 46 H HN 0.951 9.282 8.280 -0.616 -0.421 0.671 47 N N 0.031 118.635 118.700 -0.161 0.000 2.236 47 N HA 0.012 4.755 4.740 0.005 0.000 0.196 47 N C 0.125 175.588 175.510 -0.079 0.000 1.114 47 N CA -0.334 52.674 53.050 -0.070 0.000 0.859 47 N CB 1.731 40.167 38.487 -0.084 0.000 0.982 47 N HN -0.150 8.384 8.380 -0.463 -0.431 0.493 48 L N -3.232 117.931 121.223 -0.100 0.000 3.449 48 L HA -0.494 3.801 4.340 -0.075 0.000 0.077 48 L C -0.202 176.617 176.870 -0.086 0.000 4.433 48 L CA 3.512 58.307 54.840 -0.075 0.000 0.491 48 L CB -1.034 41.001 42.059 -0.040 0.000 3.547 48 L HN -0.277 7.899 8.230 -0.138 -0.029 0.760 49 D N 0.269 120.624 120.400 -0.075 0.000 2.608 49 D HA -0.044 4.543 4.640 -0.089 0.000 0.224 49 D C -0.587 175.657 176.300 -0.094 0.000 1.123 49 D CA 1.353 55.305 54.000 -0.081 0.000 1.030 49 D CB -0.360 40.403 40.800 -0.062 0.000 1.093 49 D HN -0.183 8.123 8.370 -0.061 0.028 0.497 50 E N 2.696 122.824 120.200 -0.120 0.000 2.652 50 E HA 0.047 4.329 4.350 -0.113 0.000 0.197 50 E C -1.359 175.155 176.600 -0.142 0.000 0.936 50 E CA 0.040 56.357 56.400 -0.139 0.000 1.638 50 E CB 1.987 31.561 29.700 -0.210 0.000 1.884 50 E HN 0.016 8.267 8.360 -0.123 0.035 1.005 51 A N 0.540 123.268 122.820 -0.152 0.000 2.304 51 A HA 0.041 4.314 4.320 -0.156 -0.047 0.271 51 A C -0.253 177.197 177.584 -0.223 0.000 1.091 51 A CA -0.721 51.214 52.037 -0.171 0.000 0.812 51 A CB 0.977 19.882 19.000 -0.158 0.000 1.056 51 A HN -0.853 7.210 8.150 -0.146 0.000 0.489 52 V N -3.378 116.341 119.914 -0.325 0.000 2.508 52 V HA 0.045 3.985 4.120 -0.300 0.000 0.281 52 V C -0.786 174.946 176.094 -0.602 0.000 1.041 52 V CA -0.954 61.073 62.300 -0.455 0.000 1.016 52 V CB 0.209 31.679 31.823 -0.589 0.000 0.984 52 V HN -0.183 7.815 8.190 -0.320 0.000 0.478 53 K N 5.982 126.151 120.400 -0.384 0.000 2.262 53 K HA 0.101 4.256 4.320 -0.276 0.000 0.282 53 K C -1.120 175.392 176.600 -0.147 0.000 1.066 53 K CA -0.763 55.365 56.287 -0.264 0.000 0.901 53 K CB 0.704 33.111 32.500 -0.155 0.000 1.089 53 K HN 0.064 8.148 8.250 -0.278 0.000 0.476 54 F N 3.888 123.796 119.950 -0.070 0.000 2.450 54 F HA 0.898 5.536 4.527 -0.085 -0.162 0.328 54 F C -0.656 175.134 175.800 -0.017 0.000 1.068 54 F CA -3.038 54.919 58.000 -0.071 0.000 1.007 54 F CB 2.833 41.761 39.000 -0.119 0.000 1.251 54 F HN -0.359 7.889 8.300 -0.088 0.000 0.492 55 D N -1.752 118.782 120.400 0.224 0.000 2.857 55 D HA 0.487 5.409 4.640 0.198 -0.163 0.227 55 D C -1.113 175.249 176.300 0.102 0.000 1.192 55 D CA -0.857 53.244 54.000 0.167 0.000 0.857 55 D CB 3.865 44.761 40.800 0.161 0.000 1.645 55 D HN 0.387 8.881 8.370 0.208 0.000 0.482 56 M N 3.476 123.135 119.600 0.099 0.000 2.238 56 M HA 0.641 5.365 4.480 0.055 -0.211 0.350 56 M C -0.908 175.455 176.300 0.106 0.000 1.138 56 M CA -1.032 54.304 55.300 0.060 0.000 1.040 56 M CB 2.837 35.411 32.600 -0.043 0.000 1.639 56 M HN 0.042 8.411 8.290 0.132 0.000 0.451 57 G N 0.810 109.697 108.800 0.145 0.000 2.702 57 G HA2 0.567 4.630 3.960 0.171 0.000 0.295 57 G HA3 0.567 4.633 3.960 0.176 0.000 0.295 57 G C -2.463 172.589 174.900 0.252 0.000 1.446 57 G CA -0.614 44.597 45.100 0.184 0.000 0.983 57 G HN -0.027 8.428 8.290 0.155 -0.072 0.520 58 A N 6.991 129.964 122.820 0.256 0.000 2.316 58 A HA 0.807 5.398 4.320 0.302 -0.090 0.284 58 A C -1.241 176.530 177.584 0.313 0.000 1.115 58 A CA -1.770 50.428 52.037 0.268 0.000 0.812 58 A CB 2.250 21.378 19.000 0.214 0.000 1.064 58 A HN -0.046 8.242 8.150 0.230 0.000 0.489 59 Y N -2.213 118.204 120.300 0.195 0.000 2.602 59 Y HA 0.385 5.170 4.550 0.209 -0.109 0.342 59 Y C -2.482 173.495 175.900 0.129 0.000 1.029 59 Y CA -2.681 55.530 58.100 0.185 0.000 1.080 59 Y CB 3.296 41.875 38.460 0.199 0.000 1.284 59 Y HN 0.698 9.015 8.280 0.061 0.000 0.485 60 K N -0.012 120.453 120.400 0.110 0.000 2.507 60 K HA 0.430 4.578 4.320 -0.287 0.000 0.252 60 K C -1.528 175.112 176.600 0.067 0.000 0.943 60 K CA -1.017 55.235 56.287 -0.057 0.000 0.808 60 K CB 3.200 35.684 32.500 -0.027 0.000 1.142 60 K HN -0.162 8.290 8.250 0.338 0.000 0.426 61 S N 1.457 117.103 115.700 -0.090 0.000 2.588 61 S HA 0.267 4.737 4.470 -0.000 0.000 0.275 61 S C -1.168 173.357 174.600 -0.125 0.000 1.130 61 S CA -1.729 56.402 58.200 -0.115 0.000 0.855 61 S CB 2.004 64.916 63.200 -0.479 0.000 1.116 61 S HN 0.113 8.282 8.310 -0.235 0.000 0.472 62 S N 1.542 117.193 115.700 -0.082 0.000 2.994 62 S HA 0.166 4.592 4.470 -0.073 0.000 0.247 62 S C -0.506 174.050 174.600 -0.073 0.000 1.323 62 S CA -0.443 57.717 58.200 -0.067 0.000 1.246 62 S CB -0.525 62.652 63.200 -0.038 0.000 0.994 62 S HN 0.312 8.589 8.310 -0.054 0.000 0.484 63 K N 0.352 120.689 120.400 -0.105 0.000 2.758 63 K HA 0.199 4.477 4.320 -0.070 0.000 0.208 63 K C -0.636 175.926 176.600 -0.063 0.000 1.091 63 K CA -0.648 55.584 56.287 -0.091 0.000 1.059 63 K CB 0.472 32.895 32.500 -0.128 0.000 0.801 63 K HN -0.541 7.506 8.250 -0.139 0.120 0.470 64 D N 0.319 120.697 120.400 -0.035 0.000 2.142 64 D HA -0.018 4.663 4.640 0.067 0.000 0.293 64 D C -0.391 175.930 176.300 0.034 0.000 1.133 64 D CA 0.860 54.893 54.000 0.055 0.000 1.023 64 D CB 0.633 41.489 40.800 0.093 0.000 1.111 64 D HN -0.357 7.983 8.370 -0.050 0.000 0.424 65 D N -1.338 119.171 120.400 0.182 0.000 3.054 65 D HA 0.085 4.700 4.640 -0.040 0.000 0.209 65 D C -0.615 175.780 176.300 0.157 0.000 1.527 65 D CA 0.332 54.362 54.000 0.050 0.000 1.427 65 D CB 1.723 42.344 40.800 -0.297 0.000 1.059 65 D HN -0.074 8.625 8.370 0.548 0.000 0.243 66 A N -3.325 119.703 122.820 0.348 0.000 2.624 66 A HA 0.093 4.444 4.320 0.052 0.000 0.287 66 A C -1.747 175.818 177.584 -0.032 0.000 1.087 66 A CA 0.077 52.192 52.037 0.130 0.000 0.964 66 A CB 0.623 19.682 19.000 0.097 0.000 1.231 66 A HN -0.307 8.299 8.150 0.760 0.000 0.551 67 K N -1.370 118.956 120.400 -0.123 0.000 2.527 67 K HA 0.274 4.252 4.320 -0.571 0.000 0.260 67 K C -1.863 174.386 176.600 -0.586 0.000 0.937 67 K CA -1.096 54.772 56.287 -0.698 0.000 0.826 67 K CB 3.039 34.560 32.500 -1.631 0.000 1.359 67 K HN -0.598 7.784 8.250 0.221 0.000 0.434 68 I N 0.926 121.127 120.570 -0.615 0.000 2.499 68 I HA 0.179 4.185 4.170 -0.274 0.000 0.296 68 I C -0.465 175.507 176.117 -0.242 0.000 0.992 68 I CA -1.923 59.169 61.300 -0.346 0.000 1.297 68 I CB 0.601 38.483 38.000 -0.197 0.000 1.410 68 I HN 0.493 8.225 8.210 -0.797 0.000 0.507 69 T N 1.256 115.736 114.554 -0.124 0.000 2.829 69 T HA 0.762 5.462 4.350 0.307 -0.165 0.280 69 T C -0.756 174.091 174.700 0.245 0.000 0.999 69 T CA -1.728 60.425 62.100 0.088 0.000 0.983 69 T CB 2.008 70.842 68.868 -0.056 0.000 0.968 69 T HN 0.112 8.188 8.240 -0.274 0.000 0.446 70 V N -1.212 118.998 119.914 0.493 0.000 3.074 70 V HA 0.856 5.306 4.120 0.407 -0.086 0.314 70 V C -2.272 174.075 176.094 0.422 0.000 1.117 70 V CA -3.278 59.268 62.300 0.411 0.000 1.014 70 V CB 4.182 36.151 31.823 0.243 0.000 1.057 70 V HN 0.101 8.662 8.190 0.619 0.000 0.438 71 I N -4.307 116.453 120.570 0.317 0.000 2.412 71 I HA 0.608 5.096 4.170 0.319 -0.127 0.296 71 I C -0.833 175.374 176.117 0.151 0.000 0.987 71 I CA -2.421 59.039 61.300 0.267 0.000 1.180 71 I CB 1.881 40.015 38.000 0.223 0.000 1.340 71 I HN 0.406 8.728 8.210 0.286 0.059 0.455 72 L N 2.787 124.017 121.223 0.011 0.000 2.265 72 L HA 0.759 5.153 4.340 -0.229 -0.192 0.289 72 L C -0.855 175.750 176.870 -0.441 0.000 1.033 72 L CA -1.319 53.309 54.840 -0.353 0.000 0.814 72 L CB -0.060 41.510 42.059 -0.815 0.000 1.203 72 L HN 0.400 8.681 8.230 0.085 0.000 0.423 73 R N -0.233 120.091 120.500 -0.293 0.000 2.771 73 R HA 0.787 5.135 4.340 -0.407 -0.252 0.274 73 R C -1.763 174.603 176.300 0.109 0.000 0.987 73 R CA -2.739 53.212 56.100 -0.247 0.000 0.908 73 R CB 3.932 34.058 30.300 -0.290 0.000 1.213 73 R HN 0.130 8.304 8.270 -0.160 0.000 0.468 74 I N 1.280 121.930 120.570 0.133 0.000 2.416 74 I HA 0.387 4.915 4.170 0.268 -0.198 0.288 74 I C 0.362 176.485 176.117 0.011 0.000 1.051 74 I CA -1.722 59.666 61.300 0.146 0.000 1.375 74 I CB 1.072 39.106 38.000 0.056 0.000 1.407 74 I HN -0.176 8.018 8.210 -0.027 0.000 0.516 75 S N 8.184 123.892 115.700 0.014 0.000 2.423 75 S HA -0.329 4.132 4.470 -0.015 0.000 0.238 75 S C 0.535 175.103 174.600 -0.054 0.000 1.028 75 S CA 2.865 61.053 58.200 -0.020 0.000 1.000 75 S CB 0.062 63.254 63.200 -0.014 0.000 0.797 75 S HN 0.592 8.919 8.310 0.028 0.000 0.487 76 K N -1.471 118.896 120.400 -0.055 0.000 2.121 76 K HA -0.035 4.249 4.320 -0.061 0.000 0.203 76 K C -0.924 175.638 176.600 -0.064 0.000 1.041 76 K CA 0.812 57.063 56.287 -0.059 0.000 0.969 76 K CB 0.765 33.232 32.500 -0.054 0.000 0.799 76 K HN 0.026 8.198 8.250 -0.049 0.049 0.456 77 T N -4.909 109.603 114.554 -0.071 0.000 2.949 77 T HA 0.185 4.490 4.350 -0.074 0.000 0.287 77 T C -0.620 173.990 174.700 -0.150 0.000 1.034 77 T CA -2.290 59.758 62.100 -0.086 0.000 1.018 77 T CB 2.521 71.349 68.868 -0.067 0.000 1.135 77 T HN -0.610 7.590 8.240 -0.066 0.000 0.532 78 Q N 1.166 120.854 119.800 -0.187 0.000 2.771 78 Q HA 0.176 4.210 4.340 -0.509 0.000 0.239 78 Q C -1.324 174.335 176.000 -0.568 0.000 1.231 78 Q CA -1.096 54.452 55.803 -0.424 0.000 1.056 78 Q CB -1.656 26.946 28.738 -0.227 0.000 1.284 78 Q HN 0.510 8.708 8.270 -0.120 0.000 0.558 79 L N 3.772 124.718 121.223 -0.462 0.000 2.264 79 L HA 0.768 5.391 4.340 -0.174 -0.387 0.287 79 L C -0.610 176.059 176.870 -0.335 0.000 1.039 79 L CA -1.064 53.618 54.840 -0.263 0.000 0.829 79 L CB 0.531 42.556 42.059 -0.055 0.000 1.211 79 L HN -0.486 7.482 8.230 -0.354 0.050 0.427 80 Y N 2.623 122.912 120.300 -0.018 0.000 2.361 80 Y HA 0.737 5.453 4.550 -0.183 -0.275 0.332 80 Y C 0.596 176.463 175.900 -0.055 0.000 1.101 80 Y CA -2.184 55.869 58.100 -0.079 0.000 1.137 80 Y CB 2.370 40.809 38.460 -0.036 0.000 1.207 80 Y HN 0.070 8.378 8.280 0.048 0.000 0.463 81 V N -2.137 117.788 119.914 0.019 0.000 2.432 81 V HA 0.293 4.475 4.120 0.103 0.000 0.271 81 V C -0.248 175.987 176.094 0.235 0.000 1.046 81 V CA -1.131 61.215 62.300 0.076 0.000 0.945 81 V CB 0.259 32.060 31.823 -0.036 0.000 0.992 81 V HN -0.036 8.053 8.190 -0.168 0.000 0.471 82 T N 2.698 117.368 114.554 0.194 0.000 2.943 82 T HA 0.279 4.894 4.350 0.192 -0.150 0.284 82 T C -1.315 173.486 174.700 0.168 0.000 1.015 82 T CA -2.735 59.466 62.100 0.168 0.000 1.042 82 T CB 2.404 71.321 68.868 0.083 0.000 1.055 82 T HN -0.312 8.015 8.240 0.146 0.000 0.500 83 A N 0.891 123.765 122.820 0.090 0.000 2.252 83 A HA 0.245 4.656 4.320 0.152 0.000 0.309 83 A C -1.007 176.626 177.584 0.081 0.000 1.285 83 A CA -1.208 50.880 52.037 0.085 0.000 0.900 83 A CB 1.116 20.106 19.000 -0.018 0.000 1.157 83 A HN -0.045 7.994 8.150 0.023 0.126 0.536 84 Q N 4.236 124.092 119.800 0.094 0.000 1.868 84 Q HA -0.130 4.250 4.340 0.066 0.000 0.233 84 Q C -0.993 175.056 176.000 0.081 0.000 0.967 84 Q CA 1.771 57.619 55.803 0.075 0.000 0.863 84 Q CB 1.110 29.883 28.738 0.058 0.000 0.907 84 Q HN 0.462 8.798 8.270 0.111 0.000 0.442 85 D N -4.412 116.018 120.400 0.050 0.000 2.369 85 D HA 0.056 4.673 4.640 -0.038 0.000 0.212 85 D C -1.497 174.803 176.300 0.001 0.000 1.326 85 D CA 0.117 54.111 54.000 -0.011 0.000 0.933 85 D CB 1.126 41.895 40.800 -0.051 0.000 1.516 85 D HN -0.335 8.070 8.370 0.058 0.000 0.557 86 E N 0.986 121.192 120.200 0.011 0.000 3.303 86 E HA -0.475 3.916 4.350 0.068 0.000 0.309 86 E C -1.017 175.632 176.600 0.082 0.000 1.470 86 E CA 1.821 58.248 56.400 0.046 0.000 1.869 86 E CB -0.496 29.215 29.700 0.019 0.000 1.914 86 E HN 0.039 8.399 8.360 -0.001 0.000 0.498 87 D N 2.874 123.321 120.400 0.077 0.000 2.767 87 D HA 0.060 5.010 4.640 0.125 -0.235 0.231 87 D C -0.465 175.880 176.300 0.075 0.000 1.105 87 D CA 0.593 54.649 54.000 0.094 0.000 1.024 87 D CB -0.335 40.516 40.800 0.086 0.000 1.123 87 D HN 0.155 8.561 8.370 0.060 0.000 0.470 88 Q N 0.973 120.822 119.800 0.081 0.000 2.330 88 Q HA 0.397 4.761 4.340 0.041 0.000 0.269 88 Q C -2.181 173.870 176.000 0.086 0.000 1.022 88 Q CA -3.501 52.339 55.803 0.060 0.000 0.796 88 Q CB 2.498 31.260 28.738 0.041 0.000 1.271 88 Q HN -0.392 7.867 8.270 0.097 0.069 0.450 89 P HA -0.094 4.418 4.420 0.154 0.000 0.261 89 P C -0.748 176.618 177.300 0.110 0.000 1.173 89 P CA -0.018 63.143 63.100 0.102 0.000 0.760 89 P CB 0.092 31.817 31.700 0.042 0.000 0.783 90 V N -0.576 119.431 119.914 0.156 0.000 2.694 90 V HA -0.094 4.106 4.120 0.133 0.000 0.306 90 V C -0.914 175.222 176.094 0.071 0.000 1.054 90 V CA 0.159 62.543 62.300 0.140 0.000 1.161 90 V CB 0.337 32.270 31.823 0.183 0.000 0.916 90 V HN 0.171 8.482 8.190 0.202 0.000 0.490 91 L N 6.174 127.422 121.223 0.041 0.000 2.262 91 L HA 0.186 4.465 4.340 -0.101 0.000 0.288 91 L C -0.627 176.253 176.870 0.017 0.000 1.035 91 L CA -1.498 53.328 54.840 -0.024 0.000 0.820 91 L CB 0.474 42.514 42.059 -0.032 0.000 1.204 91 L HN -0.112 8.160 8.230 0.070 0.000 0.424 92 L N 7.329 128.552 121.223 -0.001 0.000 2.407 92 L HA 0.224 4.833 4.340 0.072 -0.226 0.282 92 L C -0.174 176.712 176.870 0.026 0.000 1.110 92 L CA -0.373 54.489 54.840 0.037 0.000 0.863 92 L CB 0.013 42.098 42.059 0.043 0.000 1.207 92 L HN -0.154 8.045 8.230 -0.052 0.000 0.454 93 K N 6.639 127.085 120.400 0.075 0.000 2.144 93 K HA 0.260 4.605 4.320 0.041 0.000 0.270 93 K C -1.058 175.594 176.600 0.087 0.000 1.005 93 K CA -1.979 54.361 56.287 0.087 0.000 0.932 93 K CB 0.988 33.570 32.500 0.136 0.000 1.021 93 K HN -0.237 8.083 8.250 0.116 0.000 0.462 94 E N 3.740 123.973 120.200 0.055 0.000 2.220 94 E HA 0.657 5.243 4.350 0.000 -0.236 0.256 94 E C -1.096 175.533 176.600 0.049 0.000 0.881 94 E CA -1.167 55.249 56.400 0.027 0.000 0.766 94 E CB 1.914 31.612 29.700 -0.004 0.000 1.187 94 E HN 0.289 8.675 8.360 0.043 0.000 0.419 95 M N 6.762 126.413 119.600 0.084 0.000 2.213 95 M HA 0.303 4.810 4.480 0.045 0.000 0.286 95 M C -2.907 173.432 176.300 0.065 0.000 1.008 95 M CA -2.742 52.606 55.300 0.080 0.000 0.937 95 M CB 2.719 35.383 32.600 0.108 0.000 1.600 95 M HN -0.356 7.992 8.290 0.097 0.000 0.450 96 P HA -0.076 4.344 4.420 0.000 0.000 0.261 96 P C -1.534 175.779 177.300 0.021 0.000 1.183 96 P CA 0.222 63.330 63.100 0.012 0.000 0.761 96 P CB -0.125 31.577 31.700 0.003 0.000 0.785 97 E N 1.371 121.578 120.200 0.012 0.000 7.594 97 E HA -0.295 4.052 4.350 -0.006 0.000 0.456 97 E C -1.263 175.365 176.600 0.046 0.000 0.371 97 E CA 0.114 56.520 56.400 0.009 0.000 0.673 97 E CB 0.526 30.223 29.700 -0.005 0.000 0.967 97 E HN -0.029 8.330 8.360 -0.001 0.000 0.264 98 I N 0.257 120.853 120.570 0.042 0.000 2.471 98 I HA 0.263 4.551 4.170 0.196 0.000 0.286 98 I C -1.973 174.154 176.117 0.017 0.000 1.079 98 I CA -2.168 59.183 61.300 0.085 0.000 1.398 98 I CB 0.072 38.112 38.000 0.066 0.000 1.403 98 I HN 0.084 8.299 8.210 0.007 0.000 0.530 99 P HA 0.061 4.469 4.420 -0.020 0.000 0.271 99 P C -0.924 176.369 177.300 -0.012 0.000 1.216 99 P CA -0.328 62.762 63.100 -0.017 0.000 0.776 99 P CB 0.761 32.432 31.700 -0.048 0.000 0.881 100 K N -2.375 118.025 120.400 0.000 0.000 2.348 100 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 100 K C -0.688 176.039 176.600 0.211 0.000 1.052 100 K CA 0.314 56.640 56.287 0.065 0.000 1.004 100 K CB 0.947 33.464 32.500 0.028 0.000 0.873 100 K HN 0.279 8.528 8.250 -0.002 0.000 0.523 101 T N -3.554 111.055 114.554 0.092 0.000 2.847 101 T HA 0.371 4.970 4.350 0.107 -0.185 0.291 101 T C -0.817 173.849 174.700 -0.056 0.000 0.998 101 T CA -1.904 60.223 62.100 0.046 0.000 0.967 101 T CB 1.735 70.609 68.868 0.011 0.000 0.954 101 T HN -0.695 7.568 8.240 0.039 0.000 0.441 102 I N 7.110 127.623 120.570 -0.096 0.000 2.315 102 I HA 0.253 4.459 4.170 -0.151 -0.126 0.291 102 I C 0.393 176.255 176.117 -0.425 0.000 1.006 102 I CA -1.867 59.328 61.300 -0.174 0.000 1.265 102 I CB -0.463 37.486 38.000 -0.084 0.000 1.387 102 I HN 0.013 8.206 8.210 -0.028 0.000 0.475 103 T N 4.729 119.110 114.554 -0.288 0.000 2.891 103 T HA 0.354 4.437 4.350 -0.445 0.000 0.294 103 T C 1.288 175.894 174.700 -0.156 0.000 1.065 103 T CA -1.519 60.407 62.100 -0.289 0.000 0.936 103 T CB 1.003 69.769 68.868 -0.171 0.000 1.415 103 T HN -0.147 8.212 8.240 -0.200 -0.239 0.572 104 G N -2.235 106.514 108.800 -0.085 0.000 3.233 104 G HA2 0.204 4.203 3.960 0.064 0.000 0.227 104 G HA3 0.204 4.168 3.960 0.007 0.000 0.227 104 G C 0.283 175.159 174.900 -0.039 0.000 1.175 104 G CA -0.092 45.004 45.100 -0.006 0.000 0.781 104 G HN 0.249 8.476 8.290 -0.105 0.000 0.542 105 S N 0.274 115.934 115.700 -0.065 0.000 2.483 105 S HA -0.019 4.419 4.470 -0.054 0.000 0.221 105 S C 0.962 175.512 174.600 -0.084 0.000 1.030 105 S CA 1.188 59.349 58.200 -0.066 0.000 0.925 105 S CB 1.275 64.437 63.200 -0.064 0.000 0.795 105 S HN -0.700 7.482 8.310 -0.082 0.078 0.511 106 E N 0.533 120.665 120.200 -0.112 0.000 2.405 106 E HA 0.227 4.492 4.350 -0.140 0.000 0.214 106 E C -0.394 176.109 176.600 -0.163 0.000 1.101 106 E CA -0.605 55.702 56.400 -0.155 0.000 1.254 106 E CB -0.579 28.991 29.700 -0.217 0.000 1.240 106 E HN 0.065 8.358 8.360 -0.111 0.000 0.439 107 T N -0.228 114.253 114.554 -0.122 0.000 3.148 107 T HA -0.078 4.180 4.350 -0.153 0.000 0.253 107 T C 0.643 175.256 174.700 -0.146 0.000 1.134 107 T CA 1.020 63.043 62.100 -0.128 0.000 1.051 107 T CB 0.012 68.823 68.868 -0.096 0.000 0.959 107 T HN 0.101 8.194 8.240 -0.098 0.089 0.525 108 N N -0.231 118.394 118.700 -0.125 0.000 2.402 108 N HA -0.068 4.587 4.740 -0.141 0.000 0.174 108 N C 0.463 175.912 175.510 -0.101 0.000 1.027 108 N CA 2.545 55.530 53.050 -0.110 0.000 0.891 108 N CB 0.449 38.906 38.487 -0.050 0.000 1.016 108 N HN 0.284 8.519 8.380 -0.113 0.076 0.439 109 L N -5.038 116.145 121.223 -0.067 0.000 2.688 109 L HA 0.322 4.976 4.340 0.216 -0.185 0.234 109 L C -1.445 175.489 176.870 0.106 0.000 1.192 109 L CA -0.163 54.712 54.840 0.059 0.000 0.984 109 L CB -1.134 40.904 42.059 -0.034 0.000 1.232 109 L HN -0.842 7.322 8.230 -0.109 0.000 0.465 110 L N -1.748 119.442 121.223 -0.055 0.000 2.325 110 L HA 0.189 4.677 4.340 0.247 0.000 0.279 110 L C -0.995 175.861 176.870 -0.023 0.000 1.054 110 L CA -0.521 54.369 54.840 0.083 0.000 0.804 110 L CB 1.518 43.592 42.059 0.025 0.000 1.200 110 L HN -0.963 7.061 8.230 -0.168 0.105 0.436 111 F N 0.045 120.206 119.950 0.351 0.000 2.585 111 F HA 0.373 5.257 4.527 0.353 -0.145 0.319 111 F C -1.381 174.709 175.800 0.483 0.000 1.165 111 F CA -1.364 56.879 58.000 0.405 0.000 0.949 111 F CB 4.377 43.639 39.000 0.437 0.000 1.218 111 F HN -0.175 8.482 8.300 0.595 0.000 0.453 112 F N 5.355 125.522 119.950 0.362 0.000 2.405 112 F HA 0.306 4.918 4.527 0.143 0.000 0.358 112 F C -1.779 174.198 175.800 0.295 0.000 1.151 112 F CA -1.471 56.657 58.000 0.213 0.000 1.161 112 F CB 1.412 40.449 39.000 0.062 0.000 1.245 112 F HN 0.720 9.333 8.300 0.522 0.000 0.545 113 W N 6.875 128.119 121.300 -0.093 0.000 2.316 113 W HA 0.570 5.362 4.660 -0.084 -0.183 0.308 113 W C -1.546 174.819 176.519 -0.256 0.000 1.106 113 W CA -3.204 54.044 57.345 -0.163 0.000 1.262 113 W CB 0.169 29.504 29.460 -0.208 0.000 1.233 113 W HN -0.188 7.915 8.180 -0.130 0.000 0.447 114 E N 6.320 126.537 120.200 0.027 0.000 2.055 114 E HA 0.195 4.373 4.350 -0.286 0.000 0.274 114 E C -1.133 175.648 176.600 0.301 0.000 0.949 114 E CA -1.391 55.040 56.400 0.052 0.000 0.775 114 E CB 1.410 31.290 29.700 0.299 0.000 1.097 114 E HN -0.318 8.185 8.360 0.239 0.000 0.404 115 T N 9.057 123.695 114.554 0.141 0.000 2.767 115 T HA 0.177 4.687 4.350 0.267 0.000 0.288 115 T C -0.749 174.018 174.700 0.111 0.000 0.963 115 T CA -0.740 61.492 62.100 0.219 0.000 1.019 115 T CB 0.595 69.639 68.868 0.294 0.000 0.923 115 T HN 0.490 8.678 8.240 -0.088 0.000 0.468 116 H N 8.835 127.967 119.070 0.104 0.000 2.786 116 H HA 0.139 4.743 4.556 0.080 0.000 0.284 116 H C -0.218 175.139 175.328 0.048 0.000 1.104 116 H CA -0.848 55.255 56.048 0.091 0.000 1.339 116 H CB 1.142 30.993 29.762 0.148 0.000 1.427 116 H HN 0.675 9.045 8.280 0.322 0.104 0.497 117 G N 6.617 115.482 108.800 0.108 0.000 3.099 117 G HA2 -0.498 3.489 3.960 0.046 0.000 0.331 117 G HA3 -0.498 3.505 3.960 0.072 0.000 0.331 117 G C 0.333 175.265 174.900 0.053 0.000 1.216 117 G CA 2.153 47.294 45.100 0.069 0.000 0.977 117 G HN 0.527 8.855 8.290 0.064 0.000 0.600 118 T N 5.685 120.266 114.554 0.046 0.000 3.046 118 T HA -0.023 4.336 4.350 0.015 0.000 0.242 118 T C -0.089 174.624 174.700 0.022 0.000 1.018 118 T CA 1.298 63.411 62.100 0.023 0.000 1.131 118 T CB 0.863 69.738 68.868 0.011 0.000 0.904 118 T HN -0.114 8.157 8.240 0.053 0.000 0.459 119 K N 2.078 122.487 120.400 0.013 0.000 2.107 119 K HA 0.131 4.545 4.320 -0.021 -0.107 0.251 119 K C -1.532 175.040 176.600 -0.046 0.000 1.012 119 K CA -0.681 55.580 56.287 -0.044 0.000 0.920 119 K CB 1.038 33.460 32.500 -0.129 0.000 1.033 119 K HN -0.681 7.585 8.250 0.026 0.000 0.478 120 N N -2.771 115.850 118.700 -0.132 0.000 2.484 120 N HA 0.534 5.427 4.740 0.030 -0.135 0.269 120 N C -1.765 173.626 175.510 -0.198 0.000 1.237 120 N CA -0.236 52.761 53.050 -0.089 0.000 0.838 120 N CB 3.589 42.063 38.487 -0.021 0.000 1.593 120 N HN 0.423 8.608 8.380 -0.135 0.114 0.485 121 Y N -3.147 117.228 120.300 0.126 0.000 2.528 121 Y HA 0.273 5.056 4.550 0.388 0.000 0.335 121 Y C -0.634 175.326 175.900 0.100 0.000 1.093 121 Y CA -1.149 57.101 58.100 0.251 0.000 1.134 121 Y CB 3.172 41.828 38.460 0.326 0.000 1.253 121 Y HN 0.657 9.016 8.280 0.321 0.113 0.478 122 F N -0.097 120.298 119.950 0.742 0.000 2.513 122 F HA 0.364 5.291 4.527 0.667 0.000 0.358 122 F C -0.636 175.595 175.800 0.719 0.000 1.118 122 F CA -0.676 57.732 58.000 0.681 0.000 1.037 122 F CB 1.299 40.561 39.000 0.437 0.000 1.276 122 F HN 0.734 9.610 8.300 0.960 0.000 0.446 123 T N 7.067 122.062 114.554 0.735 0.000 2.845 123 T HA 0.269 4.628 4.350 0.013 0.000 0.288 123 T C -0.837 173.925 174.700 0.103 0.000 0.980 123 T CA 0.008 62.272 62.100 0.273 0.000 1.071 123 T CB 1.395 70.383 68.868 0.200 0.000 0.941 123 T HN 0.812 9.412 8.240 0.765 0.099 0.487 124 S N 4.234 119.820 115.700 -0.189 0.000 2.510 124 S HA 0.001 4.094 4.470 -0.628 0.000 0.279 124 S C 0.599 175.035 174.600 -0.273 0.000 1.284 124 S CA -0.657 57.340 58.200 -0.339 0.000 1.059 124 S CB 0.617 63.671 63.200 -0.243 0.000 0.901 124 S HN -0.106 8.025 8.310 -0.299 0.000 0.491 125 V N 6.424 126.190 119.914 -0.247 0.000 2.871 125 V HA -0.322 3.707 4.120 -0.152 0.000 0.256 125 V C 0.370 176.348 176.094 -0.193 0.000 1.082 125 V CA 2.397 64.607 62.300 -0.151 0.000 1.105 125 V CB -0.064 31.749 31.823 -0.017 0.000 0.713 125 V HN -0.087 7.893 8.190 -0.351 0.000 0.473 126 A N -1.386 121.288 122.820 -0.243 0.000 1.826 126 A HA -0.198 3.943 4.320 -0.298 0.000 0.214 126 A C 0.067 177.387 177.584 -0.440 0.000 1.212 126 A CA 1.554 53.395 52.037 -0.326 0.000 0.605 126 A CB 0.829 19.647 19.000 -0.303 0.000 0.861 126 A HN -0.784 7.175 8.150 -0.264 0.032 0.447 127 H N -2.845 116.148 119.070 -0.128 0.000 2.551 127 H HA 0.449 4.947 4.556 -0.098 0.000 0.321 127 H C -1.705 173.521 175.328 -0.169 0.000 1.028 127 H CA -2.360 53.620 56.048 -0.113 0.000 1.215 127 H CB 1.241 30.959 29.762 -0.073 0.000 1.414 127 H HN -0.547 7.654 8.280 -0.130 0.000 0.480 128 P HA -0.147 4.102 4.420 -0.285 0.000 0.216 128 P C 0.308 177.476 177.300 -0.220 0.000 1.153 128 P CA 2.099 65.090 63.100 -0.183 0.000 0.858 128 P CB 0.457 32.088 31.700 -0.115 0.000 0.789 129 N N -4.498 114.174 118.700 -0.048 0.000 2.571 129 N HA -0.108 4.759 4.740 0.211 0.000 0.189 129 N C -1.141 174.424 175.510 0.091 0.000 1.154 129 N CA 0.600 53.700 53.050 0.083 0.000 0.907 129 N CB 0.156 38.700 38.487 0.096 0.000 0.977 129 N HN 0.124 8.504 8.380 0.001 0.000 0.449 130 L N -1.768 119.385 121.223 -0.118 0.000 2.312 130 L HA 0.323 4.933 4.340 0.150 -0.180 0.281 130 L C -1.102 175.612 176.870 -0.261 0.000 1.070 130 L CA -0.102 54.720 54.840 -0.029 0.000 0.805 130 L CB 0.633 42.700 42.059 0.012 0.000 1.174 130 L HN -0.677 7.344 8.230 -0.182 0.099 0.434 131 F N 0.638 120.717 119.950 0.216 0.000 2.601 131 F HA 0.446 5.339 4.527 0.371 -0.143 0.309 131 F C -0.886 175.128 175.800 0.357 0.000 1.089 131 F CA -1.245 56.938 58.000 0.304 0.000 0.940 131 F CB 5.015 44.161 39.000 0.245 0.000 1.273 131 F HN 0.736 9.246 8.300 0.387 0.022 0.450 132 I N 3.153 124.127 120.570 0.674 0.000 2.294 132 I HA 0.108 4.703 4.170 0.496 -0.127 0.295 132 I C -0.683 175.739 176.117 0.508 0.000 1.098 132 I CA -1.570 60.100 61.300 0.616 0.000 1.277 132 I CB -1.609 36.815 38.000 0.707 0.000 1.434 132 I HN -0.133 8.554 8.210 0.794 0.000 0.498 133 A N 9.402 132.428 122.820 0.342 0.000 2.279 133 A HA 0.202 4.680 4.320 0.087 -0.105 0.303 133 A C -1.530 176.144 177.584 0.150 0.000 1.108 133 A CA -1.231 50.914 52.037 0.180 0.000 0.830 133 A CB 2.243 21.349 19.000 0.176 0.000 1.106 133 A HN -0.353 8.005 8.150 0.348 0.000 0.493 134 T N 2.459 117.028 114.554 0.025 0.000 2.824 134 T HA 0.206 4.645 4.350 0.148 0.000 0.282 134 T C -1.255 173.475 174.700 0.050 0.000 0.993 134 T CA -0.691 61.437 62.100 0.047 0.000 0.967 134 T CB 1.452 70.281 68.868 -0.065 0.000 0.960 134 T HN 0.142 8.241 8.240 -0.033 0.121 0.441 135 K N 5.354 125.803 120.400 0.082 0.000 2.156 135 K HA 0.276 4.612 4.320 0.027 0.000 0.250 135 K C -0.397 176.175 176.600 -0.047 0.000 0.955 135 K CA -2.447 53.863 56.287 0.037 0.000 0.855 135 K CB 0.923 33.494 32.500 0.118 0.000 1.101 135 K HN 0.264 8.587 8.250 0.121 0.000 0.434 136 Q N -0.162 119.566 119.800 -0.121 0.000 2.187 136 Q HA -0.118 4.166 4.340 -0.092 0.000 0.199 136 Q C 0.347 176.218 176.000 -0.216 0.000 0.957 136 Q CA 2.648 58.365 55.803 -0.143 0.000 0.857 136 Q CB 0.386 29.039 28.738 -0.141 0.000 0.929 136 Q HN 0.362 8.553 8.270 -0.131 0.000 0.453 137 D N -5.223 114.947 120.400 -0.383 0.000 2.415 137 D HA 0.029 4.483 4.640 -0.309 0.000 0.269 137 D C -0.503 175.517 176.300 -0.466 0.000 1.099 137 D CA 0.170 53.891 54.000 -0.465 0.000 0.865 137 D CB 1.184 41.610 40.800 -0.624 0.000 1.359 137 D HN -0.188 7.879 8.370 -0.462 0.026 0.506 138 Y N -0.769 119.413 120.300 -0.196 0.000 2.418 138 Y HA 0.090 4.223 4.550 -0.695 0.000 0.327 138 Y C -0.007 175.778 175.900 -0.192 0.000 1.309 138 Y CA -2.682 55.239 58.100 -0.297 0.000 1.423 138 Y CB 0.541 39.009 38.460 0.012 0.000 1.423 138 Y HN -0.732 7.234 8.280 -0.523 0.000 0.532 139 W N -2.235 119.195 121.300 0.217 0.000 2.158 139 W HA -0.063 4.778 4.660 0.139 -0.098 0.339 139 W C 0.475 177.104 176.519 0.183 0.000 1.294 139 W CA 0.112 57.552 57.345 0.159 0.000 1.231 139 W CB 0.636 30.175 29.460 0.131 0.000 1.143 139 W HN -0.030 8.451 8.180 0.501 0.000 0.571 140 V N 2.437 122.584 119.914 0.388 0.000 2.390 140 V HA -0.084 4.220 4.120 0.308 0.000 0.260 140 V C -0.658 175.642 176.094 0.343 0.000 1.043 140 V CA 0.619 63.120 62.300 0.335 0.000 1.047 140 V CB -0.567 31.444 31.823 0.313 0.000 1.066 140 V HN -0.285 8.128 8.190 0.372 0.000 0.481 141 C N 5.873 125.368 119.300 0.326 0.000 2.560 141 C HA 0.300 4.928 4.460 0.279 0.000 0.359 141 C C -1.412 173.756 174.990 0.297 0.000 2.885 141 C CA -3.636 55.556 59.018 0.290 0.000 1.861 141 C CB 2.530 30.426 27.740 0.260 0.000 2.588 141 C HN -0.415 8.004 8.230 0.315 0.000 0.397 142 L N -6.975 114.407 121.223 0.265 0.000 2.309 142 L HA 0.851 5.525 4.340 0.345 -0.127 0.261 142 L C -1.657 175.358 176.870 0.241 0.000 1.021 142 L CA -1.350 53.662 54.840 0.286 0.000 0.823 142 L CB 3.846 46.067 42.059 0.270 0.000 1.366 142 L HN -0.116 8.251 8.230 0.228 0.000 0.423 143 A N -2.487 120.490 122.820 0.261 0.000 2.566 143 A HA 0.349 4.774 4.320 0.174 0.000 0.290 143 A C -2.029 175.714 177.584 0.264 0.000 1.071 143 A CA -0.075 52.095 52.037 0.221 0.000 0.658 143 A CB 3.133 22.253 19.000 0.201 0.000 1.285 143 A HN 0.604 8.928 8.150 0.312 0.013 0.427 144 G N -1.997 106.922 108.800 0.199 0.000 2.348 144 G HA2 0.095 4.361 3.960 0.320 0.000 0.312 144 G HA3 0.095 4.147 3.960 0.154 0.000 0.312 144 G C -0.317 174.664 174.900 0.135 0.000 1.126 144 G CA -0.764 44.457 45.100 0.202 0.000 0.865 144 G HN 0.267 8.647 8.290 0.150 0.000 0.474 145 G N 0.279 109.129 108.800 0.084 0.000 2.504 145 G HA2 0.357 4.358 3.960 0.068 0.000 0.326 145 G HA3 0.357 4.312 3.960 -0.009 0.000 0.326 145 G C -1.780 173.122 174.900 0.003 0.000 1.073 145 G CA -1.411 43.709 45.100 0.033 0.000 1.030 145 G HN 0.158 8.486 8.290 0.063 0.000 0.448 146 P HA 0.469 4.888 4.420 -0.000 0.000 0.298 146 P C -1.498 175.814 177.300 0.020 0.000 1.334 146 P CA -2.499 60.609 63.100 0.014 0.000 0.942 146 P CB 0.892 32.605 31.700 0.022 0.000 1.162 147 P HA -0.332 4.087 4.420 -0.002 0.000 0.195 147 P C -1.208 176.100 177.300 0.013 0.000 1.145 147 P CA 1.245 64.350 63.100 0.007 0.000 0.830 147 P CB -0.714 30.991 31.700 0.009 0.000 1.033 148 S N -2.467 113.249 115.700 0.027 0.000 2.565 148 S HA -0.053 4.435 4.470 0.030 0.000 0.276 148 S C -0.049 174.555 174.600 0.007 0.000 1.326 148 S CA 0.624 58.844 58.200 0.033 0.000 1.045 148 S CB 0.840 64.082 63.200 0.070 0.000 0.918 148 S HN -0.087 8.092 8.310 0.033 0.151 0.505 149 I N 6.164 126.723 120.570 -0.018 0.000 2.293 149 I HA -0.028 4.113 4.170 -0.048 0.000 0.299 149 I C -0.023 176.027 176.117 -0.111 0.000 1.153 149 I CA -1.695 59.567 61.300 -0.064 0.000 1.302 149 I CB -2.849 35.097 38.000 -0.089 0.000 1.460 149 I HN -0.041 8.162 8.210 -0.011 0.000 0.552 150 T N 7.733 122.258 114.554 -0.048 0.000 3.332 150 T HA 0.065 4.509 4.350 -0.074 -0.138 0.246 150 T C -1.351 173.327 174.700 -0.036 0.000 0.943 150 T CA 0.028 62.123 62.100 -0.009 0.000 0.922 150 T CB -0.612 68.339 68.868 0.138 0.000 1.086 150 T HN -0.347 7.884 8.240 -0.015 0.000 0.590 151 D N 0.980 121.236 120.400 -0.240 0.000 2.229 151 D HA 0.110 4.572 4.640 -0.297 0.000 0.249 151 D C -1.055 174.925 176.300 -0.534 0.000 1.027 151 D CA 0.730 54.547 54.000 -0.305 0.000 0.923 151 D CB 2.152 42.822 40.800 -0.217 0.000 1.174 151 D HN -0.371 7.712 8.370 -0.251 0.137 0.443 152 F N -0.412 119.507 119.950 -0.051 0.000 2.650 152 F HA 0.183 4.751 4.527 0.068 0.000 0.320 152 F C -2.088 173.702 175.800 -0.017 0.000 1.091 152 F CA -0.868 57.162 58.000 0.051 0.000 0.962 152 F CB 4.975 44.125 39.000 0.250 0.000 1.363 152 F HN -0.255 7.938 8.300 -0.177 0.000 0.482 153 Q N -0.513 119.466 119.800 0.298 0.000 2.352 153 Q HA 0.373 4.770 4.340 0.094 0.000 0.270 153 Q C -2.703 173.379 176.000 0.138 0.000 1.006 153 Q CA -0.788 55.099 55.803 0.139 0.000 0.880 153 Q CB 4.585 33.368 28.738 0.075 0.000 1.392 153 Q HN 0.487 9.030 8.270 0.455 0.000 0.401 154 I N 5.172 125.785 120.570 0.072 0.000 2.297 154 I HA 0.119 4.337 4.170 0.079 0.000 0.291 154 I C -2.014 174.105 176.117 0.004 0.000 1.033 154 I CA -0.973 60.353 61.300 0.042 0.000 1.253 154 I CB 0.802 38.798 38.000 -0.007 0.000 1.396 154 I HN 0.342 8.579 8.210 0.044 0.000 0.476 155 L N 6.337 127.577 121.223 0.028 0.000 2.305 155 L HA 0.490 4.823 4.340 -0.013 0.000 0.284 155 L C -1.250 175.643 176.870 0.039 0.000 1.013 155 L CA -1.507 53.343 54.840 0.016 0.000 0.819 155 L CB 1.827 43.901 42.059 0.025 0.000 1.227 155 L HN -0.338 7.925 8.230 0.055 0.000 0.417 156 E N 2.814 123.038 120.200 0.039 0.000 2.319 156 E HA 0.016 4.488 4.350 0.202 0.000 0.268 156 E C -0.994 175.656 176.600 0.084 0.000 1.050 156 E CA -1.013 55.470 56.400 0.138 0.000 0.878 156 E CB 0.930 30.756 29.700 0.209 0.000 1.066 156 E HN 0.194 8.548 8.360 -0.011 0.000 0.406 157 N N 1.836 120.584 118.700 0.080 0.000 2.413 157 N HA -0.104 4.652 4.740 0.027 0.000 0.266 157 N C -0.493 175.041 175.510 0.039 0.000 1.238 157 N CA -0.551 52.520 53.050 0.036 0.000 0.972 157 N CB 1.200 39.689 38.487 0.004 0.000 1.210 157 N HN 0.118 8.558 8.380 0.101 0.000 0.547 158 Q N -0.057 119.756 119.800 0.020 0.000 2.020 158 Q HA -0.120 4.236 4.340 0.028 0.000 0.198 158 Q C -0.031 175.976 176.000 0.012 0.000 0.974 158 Q CA 1.730 57.545 55.803 0.019 0.000 0.829 158 Q CB 0.356 29.100 28.738 0.011 0.000 0.894 158 Q HN 0.331 8.608 8.270 0.012 0.000 0.433 159 A N 0.000 122.819 122.820 -0.002 0.000 2.254 159 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 159 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 159 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 159 A HN 0.000 8.148 8.150 -0.003 0.000 0.486