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 2kca_1_A DATA FIRST_RESID 35 DATA SEQUENCE MYEEFRDVIT FQSYVEQSNG EGGKTYKWVD EFTAAAHVQP ISQEEYYKAQ DATA SEQUENCE QLQTPIGYNI YTPYDDRIDK KMRVIYRGKI VTFIGDPVDL SGLQEITRIK DATA SEQUENCE GKEDGAYVG 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 35 M HA 0.000 4.386 4.480 -0.156 0.000 0.227 35 M C 0.000 175.973 176.300 -0.545 0.000 1.140 35 M CA 0.000 55.086 55.300 -0.356 0.000 0.988 35 M CB 0.000 32.373 32.600 -0.378 0.000 1.302 36 Y N 0.823 121.212 120.300 0.149 0.000 2.524 36 Y HA 0.104 4.755 4.550 0.167 0.000 0.270 36 Y C 0.905 176.905 175.900 0.167 0.000 1.094 36 Y CA 0.995 59.200 58.100 0.175 0.000 1.276 36 Y CB 0.943 39.512 38.460 0.180 0.000 1.130 36 Y HN 0.002 8.512 8.280 -0.072 -0.273 0.536 37 E N -1.787 118.583 120.200 0.283 0.000 4.120 37 E HA -0.541 3.962 4.350 0.256 0.000 0.191 37 E C -0.988 175.805 176.600 0.322 0.000 1.227 37 E CA 1.953 58.506 56.400 0.256 0.000 2.327 37 E CB -0.612 29.177 29.700 0.149 0.000 1.820 37 E HN 0.170 9.105 8.360 0.285 -0.404 0.383 38 E N 0.645 120.960 120.200 0.191 0.000 2.199 38 E HA 0.177 4.654 4.350 0.211 0.000 0.265 38 E C -1.837 174.815 176.600 0.087 0.000 0.882 38 E CA -0.649 55.836 56.400 0.141 0.000 0.759 38 E CB 1.227 30.997 29.700 0.116 0.000 1.148 38 E HN -0.441 7.989 8.360 0.179 0.037 0.412 39 F N 4.616 124.395 119.950 -0.285 0.000 2.668 39 F HA 0.148 4.612 4.527 -0.105 0.000 0.309 39 F C -2.750 173.014 175.800 -0.061 0.000 1.117 39 F CA -0.391 57.444 58.000 -0.275 0.000 0.951 39 F CB 3.231 41.861 39.000 -0.616 0.000 1.323 39 F HN -0.291 8.035 8.300 0.043 0.000 0.451 40 R N 3.143 123.584 120.500 -0.098 0.000 3.039 40 R HA 0.166 4.720 4.340 0.133 -0.134 0.264 40 R C -2.202 173.883 176.300 -0.359 0.000 1.708 40 R CA -0.182 55.883 56.100 -0.057 0.000 1.134 40 R CB 1.663 31.990 30.300 0.045 0.000 1.386 40 R HN 0.281 8.257 8.270 -0.489 0.000 0.477 41 D N 3.236 123.375 120.400 -0.436 0.000 2.497 41 D HA 0.307 4.761 4.640 -0.310 0.000 0.243 41 D C -1.490 174.770 176.300 -0.067 0.000 1.039 41 D CA -1.020 52.757 54.000 -0.372 0.000 1.052 41 D CB 3.885 44.338 40.800 -0.578 0.000 1.344 41 D HN -0.193 8.083 8.370 -0.157 0.000 0.553 42 V N -1.083 118.801 119.914 -0.050 0.000 2.348 42 V HA 0.488 4.837 4.120 0.067 -0.189 0.270 42 V C -0.485 175.608 176.094 -0.003 0.000 1.037 42 V CA -1.258 61.049 62.300 0.012 0.000 0.872 42 V CB -0.426 31.397 31.823 0.001 0.000 1.002 42 V HN 0.134 8.268 8.190 -0.093 0.000 0.464 43 I N 2.461 123.046 120.570 0.025 0.000 2.934 43 I HA 0.517 4.612 4.170 -0.123 0.000 0.306 43 I C -1.958 174.017 176.117 -0.235 0.000 1.110 43 I CA -1.899 59.343 61.300 -0.098 0.000 1.019 43 I CB 3.186 41.160 38.000 -0.044 0.000 1.227 43 I HN 0.095 8.372 8.210 0.112 0.000 0.434 44 T N 3.468 117.773 114.554 -0.414 0.000 2.786 44 T HA 0.432 4.607 4.350 -0.291 0.000 0.283 44 T C -1.185 173.111 174.700 -0.673 0.000 0.992 44 T CA -0.579 61.278 62.100 -0.405 0.000 0.954 44 T CB 1.539 70.276 68.868 -0.219 0.000 0.934 44 T HN -0.048 7.957 8.240 -0.390 0.000 0.440 45 F N 6.347 126.082 119.950 -0.359 0.000 2.411 45 F HA 0.134 4.581 4.527 -0.133 0.000 0.355 45 F C -1.167 174.527 175.800 -0.177 0.000 1.117 45 F CA 0.534 58.324 58.000 -0.350 0.000 1.139 45 F CB 0.032 38.456 39.000 -0.961 0.000 1.120 45 F HN 0.185 8.249 8.300 -0.393 0.000 0.493 46 Q N 1.842 121.692 119.800 0.083 0.000 2.605 46 Q HA 0.356 4.875 4.340 0.154 -0.086 0.296 46 Q C -1.801 174.334 176.000 0.226 0.000 1.056 46 Q CA -1.313 54.585 55.803 0.157 0.000 0.778 46 Q CB 3.808 32.639 28.738 0.155 0.000 1.497 46 Q HN 0.197 8.525 8.270 0.097 0.000 0.443 47 S N -0.103 115.747 115.700 0.251 0.000 2.500 47 S HA 0.451 5.022 4.470 0.168 0.000 0.301 47 S C -1.956 172.738 174.600 0.157 0.000 1.092 47 S CA -0.998 57.318 58.200 0.192 0.000 1.030 47 S CB 3.430 66.720 63.200 0.149 0.000 1.031 47 S HN 0.479 8.957 8.310 0.279 0.000 0.483 48 Y N 6.515 126.663 120.300 -0.253 0.000 2.326 48 Y HA 0.306 4.511 4.550 -0.798 -0.133 0.331 48 Y C -2.445 173.258 175.900 -0.328 0.000 0.962 48 Y CA -1.372 56.330 58.100 -0.665 0.000 1.167 48 Y CB 1.623 39.397 38.460 -1.144 0.000 1.148 48 Y HN 0.436 8.740 8.280 0.040 0.000 0.463 49 V N 6.105 125.813 119.914 -0.343 0.000 2.623 49 V HA 0.261 4.228 4.120 -0.255 0.000 0.304 49 V C -0.437 175.472 176.094 -0.309 0.000 1.054 49 V CA -1.180 60.967 62.300 -0.255 0.000 0.882 49 V CB 3.864 35.627 31.823 -0.100 0.000 1.002 49 V HN 0.059 8.060 8.190 -0.315 0.000 0.424 50 E N 9.124 129.152 120.200 -0.287 0.000 2.515 50 E HA 0.086 4.396 4.350 -0.215 -0.089 0.315 50 E C -1.201 175.335 176.600 -0.106 0.000 1.523 50 E CA -1.013 55.265 56.400 -0.204 0.000 1.704 50 E CB -1.921 27.677 29.700 -0.168 0.000 1.395 50 E HN 0.592 8.795 8.360 -0.262 0.000 0.490 51 Q N -3.397 116.347 119.800 -0.092 0.000 3.147 51 Q HA -0.209 4.101 4.340 -0.049 0.000 0.076 51 Q C -1.143 174.833 176.000 -0.039 0.000 1.637 51 Q CA 0.317 56.087 55.803 -0.055 0.000 0.307 51 Q CB -0.257 28.455 28.738 -0.044 0.000 0.584 51 Q HN -0.081 8.027 8.270 -0.114 0.093 0.328 52 S N 3.307 118.993 115.700 -0.022 0.000 2.704 52 S HA 0.075 4.537 4.470 -0.012 0.000 0.241 52 S C -1.093 173.502 174.600 -0.008 0.000 1.264 52 S CA -0.061 58.133 58.200 -0.011 0.000 1.236 52 S CB -1.722 61.479 63.200 0.002 0.000 0.928 52 S HN 0.326 8.625 8.310 -0.019 0.000 0.492 53 N N -0.133 118.560 118.700 -0.012 0.000 3.243 53 N HA 0.059 4.796 4.740 -0.006 0.000 0.280 53 N C -0.190 175.315 175.510 -0.008 0.000 1.545 53 N CA -0.332 52.713 53.050 -0.008 0.000 0.854 53 N CB 0.030 38.512 38.487 -0.009 0.000 1.612 53 N HN -0.768 7.514 8.380 -0.017 0.089 0.577 54 G N -2.843 105.954 108.800 -0.005 0.000 3.374 54 G HA2 -0.127 3.834 3.960 0.000 0.000 0.252 54 G HA3 -0.127 3.833 3.960 0.000 0.000 0.252 54 G C -0.784 174.117 174.900 0.001 0.000 1.326 54 G CA 0.374 45.473 45.100 -0.001 0.000 1.133 54 G HN 0.243 8.531 8.290 -0.005 0.000 0.528 55 E N 0.717 120.915 120.200 -0.003 0.000 2.437 55 E HA 0.146 4.498 4.350 0.004 0.000 0.238 55 E C -1.028 175.570 176.600 -0.004 0.000 0.969 55 E CA -1.431 54.967 56.400 -0.003 0.000 0.759 55 E CB 0.848 30.541 29.700 -0.012 0.000 1.283 55 E HN -0.788 7.579 8.360 -0.008 -0.011 0.416 56 G N 4.086 112.895 108.800 0.014 0.000 2.639 56 G HA2 0.141 4.260 3.960 -0.018 0.000 0.312 56 G HA3 0.141 4.118 3.960 0.028 0.000 0.312 56 G C -0.975 173.944 174.900 0.030 0.000 0.911 56 G CA -0.376 44.731 45.100 0.012 0.000 1.410 56 G HN 0.316 8.624 8.290 0.030 0.000 0.469 57 G N 4.793 113.595 108.800 0.003 0.000 2.347 57 G HA2 -0.070 3.903 3.960 0.021 0.000 0.224 57 G HA3 -0.070 3.912 3.960 0.036 0.000 0.224 57 G C -1.606 173.296 174.900 0.003 0.000 1.318 57 G CA -0.002 45.110 45.100 0.019 0.000 1.016 57 G HN -0.215 8.063 8.290 -0.020 0.000 0.469 58 K N -1.964 118.441 120.400 0.008 0.000 9.641 58 K HA -0.337 3.979 4.320 -0.006 0.000 0.509 58 K C -0.980 175.592 176.600 -0.047 0.000 0.371 58 K CA 2.206 58.484 56.287 -0.015 0.000 1.955 58 K CB -0.187 32.297 32.500 -0.026 0.000 0.718 58 K HN 0.471 8.734 8.250 0.021 0.000 1.078 59 T N -5.247 109.253 114.554 -0.091 0.000 2.883 59 T HA 0.278 4.409 4.350 -0.364 0.000 0.296 59 T C -2.161 172.406 174.700 -0.222 0.000 1.117 59 T CA -1.406 60.550 62.100 -0.240 0.000 1.006 59 T CB 2.590 71.327 68.868 -0.218 0.000 1.191 59 T HN -0.304 7.904 8.240 -0.065 -0.007 0.508 60 Y N -4.102 116.165 120.300 -0.055 0.000 2.442 60 Y HA 0.448 4.853 4.550 -0.242 0.000 0.344 60 Y C -1.273 174.606 175.900 -0.035 0.000 0.976 60 Y CA -1.948 56.059 58.100 -0.155 0.000 1.040 60 Y CB 2.439 40.722 38.460 -0.295 0.000 1.228 60 Y HN -0.123 7.524 8.280 -1.055 0.000 0.451 61 K N 2.397 122.821 120.400 0.041 0.000 2.378 61 K HA 0.412 4.866 4.320 0.225 0.000 0.252 61 K C -1.526 175.167 176.600 0.157 0.000 0.931 61 K CA -1.078 55.285 56.287 0.128 0.000 0.794 61 K CB 3.342 35.881 32.500 0.065 0.000 1.181 61 K HN 0.019 8.222 8.250 -0.078 0.000 0.425 62 W N 2.858 124.300 121.300 0.237 0.000 2.478 62 W HA 0.555 5.541 4.660 0.264 -0.168 0.318 62 W C 0.168 176.758 176.519 0.117 0.000 1.062 62 W CA -0.928 56.538 57.345 0.203 0.000 1.210 62 W CB 1.556 31.103 29.460 0.145 0.000 1.325 62 W HN 0.164 8.684 8.180 0.566 0.000 0.496 63 V N -0.759 119.384 119.914 0.382 0.000 3.159 63 V HA 0.475 4.719 4.120 0.206 0.000 0.308 63 V C -2.356 173.872 176.094 0.222 0.000 1.190 63 V CA -2.489 59.953 62.300 0.236 0.000 1.037 63 V CB 4.034 35.955 31.823 0.164 0.000 1.060 63 V HN 0.460 8.912 8.190 0.435 0.000 0.437 64 D N 0.772 121.263 120.400 0.152 0.000 2.168 64 D HA 0.173 4.890 4.640 0.129 0.000 0.246 64 D C -0.645 175.738 176.300 0.138 0.000 1.050 64 D CA -0.555 53.519 54.000 0.122 0.000 0.857 64 D CB 2.328 43.171 40.800 0.072 0.000 1.169 64 D HN 0.175 8.623 8.370 0.130 0.000 0.453 65 E N 5.908 126.200 120.200 0.153 0.000 2.083 65 E HA 0.233 4.723 4.350 0.233 0.000 0.193 65 E C -0.642 176.163 176.600 0.341 0.000 0.950 65 E CA 0.725 57.278 56.400 0.254 0.000 0.849 65 E CB 1.945 31.854 29.700 0.348 0.000 0.827 65 E HN 0.077 8.506 8.360 0.115 0.000 0.465 66 F N -6.158 113.898 119.950 0.176 0.000 2.817 66 F HA 0.328 4.925 4.527 0.117 0.000 0.317 66 F C -2.484 173.465 175.800 0.249 0.000 1.168 66 F CA -1.474 56.621 58.000 0.158 0.000 0.911 66 F CB 1.624 40.676 39.000 0.087 0.000 1.337 66 F HN -0.538 7.689 8.300 -0.123 0.000 0.464 67 T N -2.044 112.598 114.554 0.148 0.000 2.848 67 T HA 0.565 5.087 4.350 0.073 -0.128 0.285 67 T C -1.495 173.381 174.700 0.293 0.000 0.995 67 T CA -1.642 60.537 62.100 0.131 0.000 0.970 67 T CB 2.105 71.022 68.868 0.081 0.000 0.976 67 T HN -0.113 8.324 8.240 0.329 0.000 0.441 68 A N 5.026 128.055 122.820 0.350 0.000 2.594 68 A HA 0.402 4.882 4.320 0.267 0.000 0.291 68 A C -2.501 175.255 177.584 0.286 0.000 1.105 68 A CA -0.639 51.609 52.037 0.352 0.000 0.694 68 A CB 3.835 23.094 19.000 0.432 0.000 1.291 68 A HN 0.246 8.613 8.150 0.362 0.000 0.410 69 A N 0.467 123.408 122.820 0.202 0.000 2.279 69 A HA 0.812 5.432 4.320 0.146 -0.213 0.306 69 A C -1.051 176.641 177.584 0.180 0.000 1.300 69 A CA -1.122 51.010 52.037 0.159 0.000 0.925 69 A CB 0.175 19.240 19.000 0.109 0.000 1.152 69 A HN 0.392 8.651 8.150 0.181 0.000 0.544 70 A N 3.180 126.141 122.820 0.235 0.000 2.599 70 A HA 0.300 4.648 4.320 0.045 0.000 0.290 70 A C -2.968 174.837 177.584 0.368 0.000 1.101 70 A CA -0.245 51.926 52.037 0.223 0.000 0.674 70 A CB 3.510 22.733 19.000 0.371 0.000 1.277 70 A HN 0.040 8.347 8.150 0.260 0.000 0.419 71 H N -0.375 118.704 119.070 0.016 0.000 2.906 71 H HA 0.394 5.067 4.556 0.196 0.000 0.324 71 H C -2.249 173.042 175.328 -0.063 0.000 0.973 71 H CA -1.786 54.282 56.048 0.034 0.000 1.321 71 H CB 3.040 32.772 29.762 -0.051 0.000 1.535 71 H HN -0.070 8.164 8.280 -0.076 0.000 0.518 72 V N 7.284 127.198 119.914 -0.001 0.000 2.417 72 V HA 0.155 4.169 4.120 -0.177 0.000 0.291 72 V C -1.752 174.181 176.094 -0.268 0.000 1.024 72 V CA -1.045 61.153 62.300 -0.170 0.000 0.861 72 V CB 1.250 32.938 31.823 -0.226 0.000 0.985 72 V HN 0.388 8.638 8.190 0.099 0.000 0.436 73 Q N 7.543 127.190 119.800 -0.254 0.000 2.347 73 Q HA 0.528 4.895 4.340 0.045 0.000 0.271 73 Q C -2.937 172.910 176.000 -0.255 0.000 1.064 73 Q CA -3.584 52.129 55.803 -0.149 0.000 0.800 73 Q CB 4.079 32.660 28.738 -0.262 0.000 1.304 73 Q HN 0.614 8.752 8.270 -0.220 0.000 0.438 74 P HA 0.051 3.544 4.420 -1.732 -0.112 0.274 74 P C -1.001 176.068 177.300 -0.384 0.000 1.237 74 P CA -0.122 62.422 63.100 -0.927 0.000 0.793 74 P CB 1.209 32.495 31.700 -0.691 0.000 0.977 75 I N 1.521 121.910 120.570 -0.302 0.000 2.361 75 I HA -0.237 4.046 4.170 -0.114 -0.182 0.251 75 I C 1.488 177.584 176.117 -0.035 0.000 1.133 75 I CA 2.278 63.502 61.300 -0.126 0.000 1.413 75 I CB 0.941 38.892 38.000 -0.081 0.000 1.073 75 I HN 0.371 8.245 8.210 -0.393 0.101 0.424 76 S N -3.419 112.266 115.700 -0.026 0.000 1.411 76 S HA -0.511 3.962 4.470 0.005 0.000 0.245 76 S C -0.449 174.204 174.600 0.088 0.000 0.674 76 S CA 2.488 60.718 58.200 0.049 0.000 1.197 76 S CB -1.753 61.519 63.200 0.119 0.000 1.384 76 S HN 0.491 8.746 8.310 -0.092 0.000 0.504 77 Q N 2.914 122.818 119.800 0.173 0.000 2.573 77 Q HA 0.147 4.543 4.340 0.094 0.000 0.256 77 Q C -1.443 174.638 176.000 0.135 0.000 0.903 77 Q CA -0.308 55.596 55.803 0.169 0.000 0.554 77 Q CB 1.513 30.390 28.738 0.233 0.000 3.562 77 Q HN -0.385 7.939 8.270 0.200 0.067 0.240 78 E N -0.903 119.401 120.200 0.174 0.000 2.463 78 E HA 0.091 4.468 4.350 0.045 0.000 0.193 78 E C 0.872 177.443 176.600 -0.049 0.000 1.041 78 E CA 0.126 56.567 56.400 0.069 0.000 0.879 78 E CB 0.483 30.241 29.700 0.096 0.000 0.997 78 E HN 0.253 8.809 8.360 0.326 0.000 0.478 79 E N -2.109 117.970 120.200 -0.201 0.000 4.908 79 E HA -0.427 3.681 4.350 -0.402 0.000 0.164 79 E C -0.449 175.756 176.600 -0.659 0.000 1.196 79 E CA 2.663 58.833 56.400 -0.384 0.000 2.347 79 E CB -1.525 28.080 29.700 -0.157 0.000 1.786 79 E HN 0.272 8.526 8.360 -0.057 0.073 0.456 80 Y N -0.968 119.012 120.300 -0.534 0.000 2.510 80 Y HA -0.180 4.152 4.550 -0.363 0.000 0.273 80 Y C 0.149 175.881 175.900 -0.279 0.000 1.119 80 Y CA 0.380 58.259 58.100 -0.368 0.000 1.286 80 Y CB 0.934 39.296 38.460 -0.164 0.000 1.061 80 Y HN -0.405 7.705 8.280 -0.113 0.102 0.542 81 Y N -6.541 113.765 120.300 0.010 0.000 2.765 81 Y HA -0.622 3.920 4.550 -0.012 0.000 0.475 81 Y C 1.158 177.009 175.900 -0.081 0.000 1.123 81 Y CA 1.992 60.062 58.100 -0.049 0.000 2.832 81 Y CB -1.708 36.712 38.460 -0.067 0.000 1.104 81 Y HN -0.329 7.725 8.280 -0.292 0.051 0.602 82 K N -3.490 116.906 120.400 -0.007 0.000 9.800 82 K HA -0.506 3.749 4.320 -0.109 0.000 0.507 82 K C 1.067 177.657 176.600 -0.017 0.000 0.439 82 K CA 2.368 58.606 56.287 -0.081 0.000 1.867 82 K CB -1.975 30.428 32.500 -0.162 0.000 0.862 82 K HN 0.011 8.240 8.250 -0.034 0.000 1.107 83 A N -0.656 122.173 122.820 0.016 0.000 1.884 83 A HA -0.015 4.308 4.320 0.006 0.000 0.212 83 A C -0.210 177.385 177.584 0.018 0.000 1.265 83 A CA 1.177 53.224 52.037 0.017 0.000 0.626 83 A CB 1.065 20.081 19.000 0.027 0.000 0.943 83 A HN 0.065 8.175 8.150 0.035 0.061 0.466 84 Q N -6.352 113.469 119.800 0.035 0.000 4.332 84 Q HA -0.092 4.267 4.340 0.030 0.000 0.327 84 Q C -1.803 174.221 176.000 0.040 0.000 0.730 84 Q CA -0.436 55.383 55.803 0.026 0.000 1.037 84 Q CB 0.139 28.878 28.738 0.000 0.000 0.987 84 Q HN -0.146 8.157 8.270 0.054 0.000 0.588 85 Q N -2.185 117.629 119.800 0.024 0.000 2.934 85 Q HA -0.246 4.104 4.340 0.016 0.000 0.027 85 Q C -2.169 173.843 176.000 0.020 0.000 1.621 85 Q CA 0.067 55.885 55.803 0.023 0.000 0.227 85 Q CB 0.183 28.940 28.738 0.030 0.000 2.499 85 Q HN 0.109 8.387 8.270 0.013 0.000 0.316 86 L N -0.124 121.108 121.223 0.016 0.000 2.445 86 L HA 0.300 4.648 4.340 0.013 0.000 0.262 86 L C -1.618 175.260 176.870 0.015 0.000 0.974 86 L CA 0.062 54.909 54.840 0.012 0.000 0.822 86 L CB 2.577 44.638 42.059 0.004 0.000 1.339 86 L HN -0.027 8.212 8.230 0.015 0.000 0.409 87 Q N 1.756 121.565 119.800 0.016 0.000 2.900 87 Q HA 0.120 4.469 4.340 0.015 0.000 0.297 87 Q C -1.380 174.631 176.000 0.018 0.000 0.889 87 Q CA -0.407 55.406 55.803 0.017 0.000 0.777 87 Q CB 1.770 30.520 28.738 0.021 0.000 1.518 87 Q HN 0.016 8.295 8.270 0.014 0.000 0.430 88 T N 3.690 118.256 114.554 0.020 0.000 2.780 88 T HA 0.329 4.691 4.350 0.019 0.000 0.294 88 T C -1.523 173.194 174.700 0.028 0.000 0.949 88 T CA -1.445 60.668 62.100 0.022 0.000 1.074 88 T CB 0.083 68.965 68.868 0.023 0.000 0.910 88 T HN 0.065 8.317 8.240 0.020 0.000 0.501 89 P HA 0.123 4.558 4.420 0.026 0.000 0.276 89 P C -0.914 176.419 177.300 0.055 0.000 1.253 89 P CA -0.270 62.846 63.100 0.027 0.000 0.766 89 P CB 0.671 32.372 31.700 0.002 0.000 0.845 90 I N -3.649 116.963 120.570 0.069 0.000 3.817 90 I HA 0.430 4.848 4.170 0.145 -0.161 0.325 90 I C -1.339 174.873 176.117 0.157 0.000 1.550 90 I CA -1.152 60.216 61.300 0.113 0.000 1.100 90 I CB 1.349 39.397 38.000 0.081 0.000 1.216 90 I HN -0.095 8.146 8.210 0.052 0.000 0.481 91 G N -0.562 108.313 108.800 0.126 0.000 2.591 91 G HA2 0.525 4.731 3.960 0.196 0.000 0.306 91 G HA3 0.525 4.516 3.960 0.051 0.000 0.306 91 G C -2.603 172.334 174.900 0.060 0.000 1.334 91 G CA -1.003 44.173 45.100 0.127 0.000 0.981 91 G HN -0.872 7.450 8.290 0.053 0.000 0.491 92 Y N 0.746 121.084 120.300 0.063 0.000 2.499 92 Y HA 0.426 5.084 4.550 0.008 -0.103 0.347 92 Y C -1.483 174.378 175.900 -0.065 0.000 0.987 92 Y CA -1.432 56.683 58.100 0.026 0.000 1.044 92 Y CB 4.739 43.284 38.460 0.141 0.000 1.245 92 Y HN 0.821 9.268 8.280 0.278 0.000 0.461 93 N N 0.983 119.686 118.700 0.003 0.000 2.314 93 N HA 0.500 5.214 4.740 -0.045 0.000 0.294 93 N C -2.225 173.230 175.510 -0.092 0.000 1.029 93 N CA -0.136 52.881 53.050 -0.054 0.000 0.845 93 N CB 3.699 42.139 38.487 -0.078 0.000 1.321 93 N HN 0.715 9.064 8.380 -0.052 0.000 0.481 94 I N 1.920 122.438 120.570 -0.087 0.000 2.802 94 I HA 0.767 4.933 4.170 -0.202 -0.117 0.298 94 I C -3.135 172.962 176.117 -0.033 0.000 1.176 94 I CA -2.083 59.148 61.300 -0.116 0.000 1.025 94 I CB 4.516 42.450 38.000 -0.110 0.000 1.243 94 I HN 0.732 8.901 8.210 -0.068 0.000 0.424 95 Y N 5.781 126.082 120.300 0.002 0.000 2.391 95 Y HA 0.958 5.695 4.550 0.013 -0.179 0.341 95 Y C -2.384 173.578 175.900 0.104 0.000 0.965 95 Y CA -2.780 55.352 58.100 0.053 0.000 1.067 95 Y CB 2.750 41.261 38.460 0.086 0.000 1.199 95 Y HN 0.155 8.292 8.280 -0.239 0.000 0.450 96 T N 5.469 119.936 114.554 -0.144 0.000 2.912 96 T HA 0.446 4.667 4.350 -0.215 0.000 0.299 96 T C -2.332 172.403 174.700 0.058 0.000 1.052 96 T CA -2.635 59.394 62.100 -0.119 0.000 0.996 96 T CB 2.647 71.444 68.868 -0.119 0.000 1.070 96 T HN 0.130 8.382 8.240 0.021 0.000 0.465 97 P HA -0.060 4.588 4.420 0.205 -0.105 0.276 97 P C -0.593 176.789 177.300 0.137 0.000 1.253 97 P CA -0.319 62.881 63.100 0.167 0.000 0.766 97 P CB 0.223 32.023 31.700 0.165 0.000 0.845 98 Y N 1.517 121.818 120.300 0.001 0.000 4.135 98 Y HA -0.440 4.091 4.550 -0.031 0.000 0.208 98 Y C -1.373 174.469 175.900 -0.096 0.000 1.073 98 Y CA 1.575 59.653 58.100 -0.038 0.000 1.577 98 Y CB -1.162 37.281 38.460 -0.028 0.000 1.497 98 Y HN -0.097 8.344 8.280 0.268 0.000 0.613 99 D N -1.375 118.897 120.400 -0.213 0.000 2.232 99 D HA 0.084 4.481 4.640 -0.405 0.000 0.242 99 D C -0.524 175.541 176.300 -0.391 0.000 1.093 99 D CA -0.161 53.622 54.000 -0.361 0.000 0.845 99 D CB 1.160 41.731 40.800 -0.383 0.000 1.124 99 D HN -0.761 7.464 8.370 -0.115 0.077 0.467 100 D N 3.882 124.024 120.400 -0.431 0.000 2.440 100 D HA 0.131 4.597 4.640 -0.290 0.000 0.216 100 D C -0.228 175.896 176.300 -0.294 0.000 1.150 100 D CA 0.287 54.084 54.000 -0.338 0.000 0.832 100 D CB 0.270 40.875 40.800 -0.326 0.000 0.992 100 D HN 0.303 8.394 8.370 -0.464 0.000 0.502 101 R N -1.337 118.931 120.500 -0.387 0.000 2.362 101 R HA 0.081 4.327 4.340 -0.157 0.000 0.227 101 R C 0.334 176.641 176.300 0.013 0.000 0.905 101 R CA -0.186 55.760 56.100 -0.256 0.000 1.067 101 R CB 0.041 30.033 30.300 -0.514 0.000 1.078 101 R HN -0.606 7.497 8.270 -0.563 -0.171 0.516 102 I N -2.602 117.948 120.570 -0.034 0.000 2.072 102 I HA -0.292 4.082 4.170 0.340 0.000 0.235 102 I C -0.345 175.749 176.117 -0.038 0.000 1.058 102 I CA 2.437 63.782 61.300 0.075 0.000 1.320 102 I CB 0.111 38.078 38.000 -0.055 0.000 1.047 102 I HN -0.438 7.671 8.210 -0.169 0.000 0.397 103 D N -1.734 118.501 120.400 -0.275 0.000 2.392 103 D HA 0.032 4.400 4.640 -0.454 0.000 0.228 103 D C -1.089 175.096 176.300 -0.190 0.000 1.074 103 D CA 0.053 53.805 54.000 -0.413 0.000 0.838 103 D CB 0.023 40.454 40.800 -0.614 0.000 1.067 103 D HN -0.130 8.090 8.370 -0.250 0.000 0.511 104 K N 0.677 121.025 120.400 -0.087 0.000 3.541 104 K HA -0.034 4.394 4.320 -0.057 -0.142 0.139 104 K C -1.111 175.492 176.600 0.004 0.000 1.045 104 K CA 0.035 56.294 56.287 -0.047 0.000 0.839 104 K CB 0.655 33.122 32.500 -0.055 0.000 0.764 104 K HN 0.216 8.442 8.250 -0.040 0.000 0.401 105 K N -1.259 119.163 120.400 0.036 0.000 5.261 105 K HA -0.391 4.099 4.320 0.086 -0.119 0.544 105 K C -2.355 174.313 176.600 0.113 0.000 1.225 105 K CA 1.278 57.606 56.287 0.067 0.000 1.394 105 K CB -1.614 30.903 32.500 0.028 0.000 1.786 105 K HN -0.059 8.207 8.250 0.028 0.000 0.389 106 M N -0.114 119.607 119.600 0.201 0.000 2.755 106 M HA 0.296 4.884 4.480 0.181 0.000 0.273 106 M C -2.784 173.664 176.300 0.246 0.000 1.278 106 M CA -1.364 54.082 55.300 0.243 0.000 0.819 106 M CB 4.952 37.747 32.600 0.325 0.000 1.694 106 M HN -0.254 8.198 8.290 0.271 0.000 0.460 107 R N 1.505 122.118 120.500 0.188 0.000 2.545 107 R HA 0.706 5.223 4.340 -0.054 -0.210 0.289 107 R C -1.313 175.048 176.300 0.101 0.000 1.327 107 R CA -0.525 55.624 56.100 0.082 0.000 1.040 107 R CB 2.040 32.393 30.300 0.088 0.000 1.176 107 R HN 0.609 8.902 8.270 0.214 0.106 0.518 108 V N 1.419 121.349 119.914 0.028 0.000 2.850 108 V HA 0.416 4.594 4.120 -0.024 -0.073 0.315 108 V C -2.725 173.324 176.094 -0.074 0.000 1.064 108 V CA -2.713 59.593 62.300 0.009 0.000 0.979 108 V CB 3.154 35.059 31.823 0.138 0.000 1.039 108 V HN 0.257 8.374 8.190 -0.122 0.000 0.452 109 I N 3.066 123.506 120.570 -0.218 0.000 2.390 109 I HA 0.722 4.940 4.170 -0.342 -0.253 0.283 109 I C -2.293 173.589 176.117 -0.390 0.000 1.016 109 I CA -2.677 58.441 61.300 -0.303 0.000 1.151 109 I CB 1.645 39.488 38.000 -0.260 0.000 1.293 109 I HN 0.544 8.556 8.210 -0.329 0.000 0.458 110 Y N 6.623 126.796 120.300 -0.211 0.000 2.335 110 Y HA 0.497 4.962 4.550 -0.141 0.000 0.338 110 Y C -0.253 175.619 175.900 -0.047 0.000 0.977 110 Y CA -3.272 54.755 58.100 -0.121 0.000 1.114 110 Y CB 1.683 40.110 38.460 -0.055 0.000 1.182 110 Y HN 0.087 7.544 8.280 -1.373 0.000 0.463 111 R N 5.506 125.902 120.500 -0.173 0.000 3.610 111 R HA -0.453 3.856 4.340 -0.052 0.000 0.274 111 R C -0.179 176.006 176.300 -0.190 0.000 1.123 111 R CA 0.639 56.668 56.100 -0.117 0.000 0.747 111 R CB -1.623 28.650 30.300 -0.044 0.000 1.149 111 R HN 0.796 9.061 8.270 -0.009 0.000 0.471 112 G N -6.824 101.829 108.800 -0.245 0.000 2.175 112 G HA2 -0.370 3.473 3.960 -0.195 0.000 0.244 112 G HA3 -0.370 3.501 3.960 -0.149 0.000 0.244 112 G C -0.792 173.956 174.900 -0.254 0.000 0.982 112 G CA -0.148 44.827 45.100 -0.210 0.000 0.641 112 G HN -0.034 8.055 8.290 -0.275 0.036 0.527 113 K N 1.646 121.792 120.400 -0.424 0.000 2.265 113 K HA 0.258 4.453 4.320 -0.208 0.000 0.267 113 K C -1.572 174.788 176.600 -0.400 0.000 0.994 113 K CA -1.278 54.784 56.287 -0.375 0.000 0.860 113 K CB 1.436 33.739 32.500 -0.328 0.000 1.099 113 K HN -0.108 7.612 8.250 -0.618 0.160 0.448 114 I N 4.851 125.306 120.570 -0.192 0.000 2.304 114 I HA 0.542 4.844 4.170 -0.153 -0.224 0.291 114 I C -0.293 175.762 176.117 -0.103 0.000 1.018 114 I CA -0.682 60.536 61.300 -0.137 0.000 1.260 114 I CB 0.392 38.328 38.000 -0.106 0.000 1.390 114 I HN 0.348 8.472 8.210 -0.144 0.000 0.475 115 V N 8.124 127.934 119.914 -0.174 0.000 2.962 115 V HA 0.369 4.355 4.120 -0.224 0.000 0.313 115 V C -2.322 173.417 176.094 -0.590 0.000 1.099 115 V CA -2.789 59.285 62.300 -0.375 0.000 0.971 115 V CB 4.947 36.456 31.823 -0.523 0.000 1.028 115 V HN 0.462 8.557 8.190 -0.159 0.000 0.430 116 T N 6.500 120.768 114.554 -0.478 0.000 2.829 116 T HA 0.515 4.875 4.350 -0.260 -0.165 0.280 116 T C -1.235 173.339 174.700 -0.210 0.000 0.999 116 T CA -1.891 60.037 62.100 -0.287 0.000 0.983 116 T CB 0.663 69.489 68.868 -0.070 0.000 0.968 116 T HN 0.105 8.137 8.240 -0.347 0.000 0.446 117 F N 2.492 122.421 119.950 -0.035 0.000 2.725 117 F HA 0.328 4.954 4.527 -0.012 -0.106 0.309 117 F C -3.492 172.297 175.800 -0.018 0.000 1.132 117 F CA -2.957 55.025 58.000 -0.030 0.000 0.957 117 F CB 0.724 39.687 39.000 -0.061 0.000 1.286 117 F HN 0.033 8.488 8.300 0.258 0.000 0.440 118 I N 0.128 120.796 120.570 0.163 0.000 2.569 118 I HA 0.629 4.907 4.170 0.032 -0.089 0.296 118 I C -1.676 174.424 176.117 -0.028 0.000 1.028 118 I CA -2.587 58.738 61.300 0.043 0.000 1.082 118 I CB 4.329 42.347 38.000 0.031 0.000 1.264 118 I HN 0.838 9.146 8.210 0.163 0.000 0.429 119 G N 5.833 114.588 108.800 -0.075 0.000 2.650 119 G HA2 0.446 4.364 3.960 -0.070 0.000 0.310 119 G HA3 0.446 4.453 3.960 -0.158 -0.141 0.310 119 G C -2.445 172.402 174.900 -0.088 0.000 1.270 119 G CA 0.285 45.325 45.100 -0.100 0.000 0.810 119 G HN 0.061 8.311 8.290 -0.067 0.000 0.493 120 D N -0.970 119.373 120.400 -0.094 0.000 2.970 120 D HA 0.553 5.145 4.640 -0.081 0.000 0.230 120 D C -2.433 173.810 176.300 -0.094 0.000 1.276 120 D CA -1.274 52.676 54.000 -0.083 0.000 0.910 120 D CB 3.586 44.349 40.800 -0.061 0.000 1.590 120 D HN -0.325 7.983 8.370 -0.104 0.000 0.551 121 P HA 0.245 4.598 4.420 -0.112 0.000 0.286 121 P C -1.363 175.883 177.300 -0.090 0.000 1.261 121 P CA -1.126 61.906 63.100 -0.113 0.000 0.821 121 P CB 1.421 33.032 31.700 -0.150 0.000 1.013 122 V N 1.593 121.461 119.914 -0.075 0.000 2.789 122 V HA 0.228 4.319 4.120 -0.048 0.000 0.311 122 V C -1.684 174.387 176.094 -0.039 0.000 1.073 122 V CA -1.627 60.643 62.300 -0.050 0.000 0.921 122 V CB 3.588 35.390 31.823 -0.035 0.000 1.009 122 V HN 0.657 8.801 8.190 -0.076 0.000 0.426 123 D N 4.175 124.568 120.400 -0.011 0.000 2.253 123 D HA 0.186 4.928 4.640 0.028 -0.085 0.249 123 D C 0.451 176.779 176.300 0.046 0.000 1.049 123 D CA 0.161 54.183 54.000 0.037 0.000 0.929 123 D CB 1.889 42.763 40.800 0.124 0.000 1.176 123 D HN 0.067 8.433 8.370 -0.006 0.000 0.437 124 L N 1.322 122.584 121.223 0.065 0.000 2.201 124 L HA -0.267 4.089 4.340 0.028 0.000 0.212 124 L C -0.521 176.369 176.870 0.034 0.000 1.105 124 L CA 2.013 56.879 54.840 0.044 0.000 0.775 124 L CB 0.744 42.833 42.059 0.050 0.000 0.913 124 L HN 0.783 8.958 8.230 0.094 0.111 0.440 125 S N -4.765 110.963 115.700 0.047 0.000 4.014 125 S HA -0.230 4.266 4.470 0.044 0.000 0.638 125 S C 0.141 174.750 174.600 0.016 0.000 1.622 125 S CA 0.145 58.364 58.200 0.032 0.000 1.816 125 S CB -0.899 62.312 63.200 0.018 0.000 0.329 125 S HN -0.296 8.031 8.310 0.075 0.028 1.759 126 G N 0.866 109.669 108.800 0.004 0.000 3.879 126 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.318 126 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.318 126 G C -0.032 174.858 174.900 -0.017 0.000 1.344 126 G CA 1.040 46.136 45.100 -0.006 0.000 1.024 126 G HN 0.194 8.487 8.290 0.004 0.000 0.681 127 L N 1.295 122.503 121.223 -0.024 0.000 2.463 127 L HA 0.260 4.572 4.340 -0.047 0.000 0.219 127 L C 0.162 176.982 176.870 -0.084 0.000 1.088 127 L CA 0.288 55.100 54.840 -0.046 0.000 0.849 127 L CB 1.193 43.230 42.059 -0.038 0.000 1.012 127 L HN 0.007 8.228 8.230 -0.016 0.000 0.468 128 Q N -1.660 118.101 119.800 -0.066 0.000 2.404 128 Q HA -0.430 3.923 4.340 0.021 0.000 0.299 128 Q C -1.039 174.873 176.000 -0.147 0.000 1.407 128 Q CA 0.542 56.283 55.803 -0.104 0.000 0.722 128 Q CB -2.230 26.362 28.738 -0.245 0.000 1.079 128 Q HN -0.263 7.992 8.270 -0.025 0.000 0.366 129 E N -0.432 119.771 120.200 0.005 0.000 2.175 129 E HA -0.029 4.325 4.350 0.007 0.000 0.195 129 E C -1.227 175.468 176.600 0.159 0.000 0.934 129 E CA 0.675 57.103 56.400 0.048 0.000 0.870 129 E CB 1.639 31.358 29.700 0.033 0.000 0.838 129 E HN 0.243 8.621 8.360 0.029 0.000 0.474 130 I N -2.095 118.573 120.570 0.162 0.000 2.460 130 I HA 0.196 4.493 4.170 0.210 0.000 0.298 130 I C -1.382 174.837 176.117 0.169 0.000 0.989 130 I CA -0.593 60.817 61.300 0.183 0.000 1.173 130 I CB 2.650 40.744 38.000 0.157 0.000 1.338 130 I HN -0.293 7.989 8.210 0.121 0.000 0.456 131 T N 8.206 122.831 114.554 0.119 0.000 2.824 131 T HA 0.460 4.932 4.350 0.010 -0.116 0.280 131 T C -1.746 172.980 174.700 0.044 0.000 0.995 131 T CA -0.244 61.865 62.100 0.014 0.000 1.009 131 T CB 1.284 70.075 68.868 -0.128 0.000 0.955 131 T HN 0.149 8.469 8.240 0.133 0.000 0.452 132 R N 7.520 128.031 120.500 0.018 0.000 2.393 132 R HA 0.630 5.152 4.340 0.062 -0.145 0.315 132 R C -2.127 174.154 176.300 -0.033 0.000 0.952 132 R CA -1.401 54.714 56.100 0.025 0.000 0.842 132 R CB 2.629 32.949 30.300 0.034 0.000 1.163 132 R HN 1.020 9.180 8.270 -0.007 0.106 0.450 133 I N 5.946 126.483 120.570 -0.054 0.000 2.689 133 I HA 0.500 4.612 4.170 -0.096 0.000 0.299 133 I C -2.060 173.998 176.117 -0.098 0.000 1.059 133 I CA -1.462 59.779 61.300 -0.099 0.000 1.055 133 I CB 3.977 41.890 38.000 -0.145 0.000 1.243 133 I HN 1.000 9.187 8.210 -0.038 0.000 0.425 134 K N 1.944 122.281 120.400 -0.106 0.000 2.316 134 K HA 0.863 5.281 4.320 -0.083 -0.147 0.251 134 K C -1.214 175.305 176.600 -0.137 0.000 0.934 134 K CA -2.303 53.928 56.287 -0.093 0.000 0.802 134 K CB 3.412 35.877 32.500 -0.059 0.000 1.171 134 K HN -0.238 7.946 8.250 -0.109 0.000 0.426 135 G N -0.244 108.475 108.800 -0.135 0.000 2.690 135 G HA2 0.745 4.751 3.960 -0.137 0.000 0.293 135 G HA3 0.745 4.528 3.960 -0.431 -0.082 0.293 135 G C -2.929 171.992 174.900 0.035 0.000 1.399 135 G CA -0.462 44.535 45.100 -0.172 0.000 0.890 135 G HN 0.142 8.393 8.290 -0.064 0.000 0.485 136 K N -1.529 118.932 120.400 0.100 0.000 2.533 136 K HA 0.949 5.542 4.320 0.237 -0.131 0.272 136 K C -2.227 174.480 176.600 0.179 0.000 0.985 136 K CA -1.858 54.526 56.287 0.162 0.000 0.876 136 K CB 4.462 37.011 32.500 0.082 0.000 1.452 136 K HN 0.975 9.153 8.250 0.057 0.107 0.439 137 E N -0.157 120.138 120.200 0.159 0.000 2.238 137 E HA 0.266 4.678 4.350 0.103 0.000 0.267 137 E C -2.138 174.499 176.600 0.062 0.000 0.887 137 E CA -1.044 55.422 56.400 0.110 0.000 0.769 137 E CB 1.970 31.731 29.700 0.102 0.000 1.187 137 E HN 0.149 8.604 8.360 0.158 0.000 0.416 138 D N 2.250 122.669 120.400 0.031 0.000 3.029 138 D HA 0.303 4.950 4.640 0.012 0.000 0.181 138 D C 0.318 176.611 176.300 -0.010 0.000 1.356 138 D CA -0.301 53.702 54.000 0.006 0.000 1.532 138 D CB 1.049 41.842 40.800 -0.013 0.000 1.204 138 D HN 0.182 8.569 8.370 0.029 0.000 0.184 139 G N -1.010 107.766 108.800 -0.040 0.000 2.320 139 G HA2 0.430 4.366 3.960 -0.040 0.000 0.296 139 G HA3 0.430 4.362 3.960 -0.047 0.000 0.296 139 G C -2.336 172.492 174.900 -0.119 0.000 1.306 139 G CA 0.039 45.105 45.100 -0.056 0.000 0.836 139 G HN 0.149 8.406 8.290 -0.054 0.000 0.517 140 A N 0.111 122.846 122.820 -0.141 0.000 3.005 140 A HA 0.390 4.420 4.320 -0.482 0.000 0.308 140 A C -1.268 176.209 177.584 -0.178 0.000 1.173 140 A CA -0.255 51.616 52.037 -0.277 0.000 0.796 140 A CB 0.498 19.396 19.000 -0.169 0.000 1.325 140 A HN 0.176 8.278 8.150 -0.080 0.000 0.467 141 Y N -1.214 119.085 120.300 -0.003 0.000 2.749 141 Y HA -0.504 4.046 4.550 0.001 0.000 0.477 141 Y C 0.248 176.149 175.900 0.002 0.000 1.115 141 Y CA 2.054 60.154 58.100 -0.001 0.000 2.869 141 Y CB -1.347 37.112 38.460 -0.002 0.000 1.077 141 Y HN 0.420 8.440 8.280 -0.435 0.000 0.595 142 V N -3.539 116.485 119.914 0.184 0.000 3.484 142 V HA 0.461 4.629 4.120 0.081 0.000 0.252 142 V C 0.787 176.919 176.094 0.063 0.000 1.282 142 V CA 0.265 62.625 62.300 0.100 0.000 1.104 142 V CB 1.862 33.737 31.823 0.088 0.000 0.868 142 V HN -0.112 8.188 8.190 0.239 0.033 0.457 143 G N 0.000 108.833 108.800 0.055 0.000 5.446 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 143 G CA 0.000 45.111 45.100 0.018 0.000 0.502 143 G HN 0.000 8.340 8.290 0.083 0.000 0.925