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 3ady_1_A DATA FIRST_RESID 37 DATA SEQUENCE ATIKLAXXXX XXXXXXXXXX XXXXXXXXXS KDNTLTIPNA YNLQARASVD DATA SEQUENCE WSGPIEELTA RIAKAAHFRF RVLGKSPSVP VLISISTKDE SLAEILRDID DATA SEQUENCE YQAGKKASIH VYPNSQVVEL RYAKI 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 37 A HA 0.000 nan 4.320 nan 0.000 0.244 37 A C 0.000 177.312 177.584 -0.453 0.000 1.274 37 A CA 0.000 51.597 52.037 -0.733 0.000 0.836 37 A CB 0.000 18.248 19.000 -1.254 0.000 0.831 38 T N 0.254 114.513 114.554 -0.491 0.000 3.032 38 T HA 0.638 4.988 4.350 0.000 0.000 0.312 38 T C -1.161 173.416 174.700 -0.204 0.000 1.078 38 T CA 0.105 62.063 62.100 -0.236 0.000 1.028 38 T CB 0.333 69.148 68.868 -0.090 0.000 1.091 38 T HN 1.721 nan 8.240 nan 0.000 0.457 39 I N 0.746 121.217 120.570 -0.165 0.000 2.730 39 I HA 0.808 4.978 4.170 0.000 0.000 0.298 39 I C -1.207 174.856 176.117 -0.090 0.000 1.089 39 I CA -1.332 59.890 61.300 -0.130 0.000 1.041 39 I CB 2.282 40.186 38.000 -0.160 0.000 1.235 39 I HN 0.316 nan 8.210 nan 0.000 0.423 40 K N 5.614 125.974 120.400 -0.066 0.000 2.357 40 K HA 0.457 4.777 4.320 0.000 0.000 0.251 40 K C -0.715 175.853 176.600 -0.053 0.000 1.069 40 K CA -0.511 55.746 56.287 -0.050 0.000 0.994 40 K CB 0.510 32.991 32.500 -0.031 0.000 1.411 40 K HN 0.454 nan 8.250 nan 0.000 0.450 41 L N 2.191 123.378 121.223 -0.060 0.000 2.525 41 L HA 0.144 4.484 4.340 0.000 0.000 0.278 41 L C 0.884 177.729 176.870 -0.041 0.000 1.218 41 L CA 0.424 55.228 54.840 -0.059 0.000 0.878 41 L CB -0.067 41.957 42.059 -0.060 0.000 1.127 41 L HN 0.644 nan 8.230 nan 0.000 0.492 67 K N 2.216 122.603 120.400 -0.023 0.000 2.491 67 K HA 0.162 4.483 4.320 0.000 0.000 0.279 67 K C -0.571 176.129 176.600 0.166 0.000 1.026 67 K CA 0.186 56.520 56.287 0.079 0.000 1.070 67 K CB -0.029 32.543 32.500 0.119 0.000 0.887 67 K HN 0.198 nan 8.250 nan 0.000 0.481 68 D N 2.749 123.215 120.400 0.110 0.000 2.383 68 D HA -0.002 4.638 4.640 0.000 0.000 0.252 68 D C -0.239 176.125 176.300 0.107 0.000 1.166 68 D CA -0.341 53.732 54.000 0.121 0.000 0.879 68 D CB 0.556 41.392 40.800 0.060 0.000 1.164 68 D HN 0.687 nan 8.370 nan 0.000 0.462 69 N N 0.927 119.691 118.700 0.107 0.000 2.351 69 N HA 0.016 4.756 4.740 0.000 0.000 0.254 69 N C 0.844 176.338 175.510 -0.027 0.000 1.241 69 N CA -0.130 52.929 53.050 0.015 0.000 0.883 69 N CB 0.204 38.668 38.487 -0.039 0.000 1.202 69 N HN 0.351 nan 8.380 nan 0.000 0.512 70 T N -1.680 112.870 114.554 -0.005 0.000 2.746 70 T HA -0.056 4.294 4.350 0.000 0.000 0.267 70 T C 1.437 176.109 174.700 -0.046 0.000 1.039 70 T CA 0.709 62.798 62.100 -0.018 0.000 1.142 70 T CB -0.121 68.746 68.868 -0.001 0.000 0.866 70 T HN 0.056 nan 8.240 nan 0.000 0.444 71 L N 1.883 123.069 121.223 -0.061 0.000 2.307 71 L HA 0.137 4.477 4.340 0.000 0.000 0.211 71 L C 3.026 179.794 176.870 -0.170 0.000 1.099 71 L CA 1.773 56.558 54.840 -0.091 0.000 0.816 71 L CB -1.774 40.240 42.059 -0.075 0.000 0.952 71 L HN 0.601 nan 8.230 nan 0.000 0.455 72 T N -2.389 112.044 114.554 -0.201 0.000 2.896 72 T HA 0.015 4.365 4.350 0.000 0.000 0.263 72 T C 1.183 175.732 174.700 -0.252 0.000 1.050 72 T CA 0.637 62.527 62.100 -0.349 0.000 1.140 72 T CB -0.053 68.644 68.868 -0.286 0.000 0.877 72 T HN 0.162 nan 8.240 nan 0.000 0.457 73 I N 3.534 124.015 120.570 -0.148 0.000 2.833 73 I HA 0.342 4.513 4.170 0.000 0.000 0.286 73 I C -2.552 173.509 176.117 -0.092 0.000 1.287 73 I CA -2.461 58.768 61.300 -0.118 0.000 1.046 73 I CB 1.403 39.338 38.000 -0.109 0.000 1.612 73 I HN 0.115 nan 8.210 nan 0.000 0.585 74 P HA 0.113 nan 4.420 nan 0.000 0.274 74 P C -0.820 176.466 177.300 -0.022 0.000 1.256 74 P CA -0.379 62.695 63.100 -0.043 0.000 0.795 74 P CB 0.584 32.266 31.700 -0.031 0.000 1.038 75 N N -0.259 118.437 118.700 -0.006 0.000 2.508 75 N HA 0.375 5.115 4.740 0.000 0.000 0.264 75 N C -0.415 175.125 175.510 0.050 0.000 1.216 75 N CA -0.308 52.743 53.050 0.002 0.000 0.943 75 N CB 0.402 38.892 38.487 0.005 0.000 1.113 75 N HN 0.523 nan 8.380 nan 0.000 0.447 76 A N 0.566 123.420 122.820 0.058 0.000 2.488 76 A HA 0.261 4.582 4.320 0.000 0.000 0.298 76 A C 0.151 177.817 177.584 0.136 0.000 1.044 76 A CA -0.915 51.219 52.037 0.162 0.000 0.693 76 A CB 0.723 19.894 19.000 0.285 0.000 1.272 76 A HN 0.730 nan 8.150 nan 0.000 0.402 77 Y N 2.706 123.069 120.300 0.105 0.000 2.069 77 Y HA -0.328 4.222 4.550 0.000 0.000 0.278 77 Y C 1.853 177.793 175.900 0.066 0.000 1.175 77 Y CA 2.953 61.099 58.100 0.076 0.000 1.134 77 Y CB 0.006 38.516 38.460 0.083 0.000 0.965 77 Y HN 0.764 nan 8.280 nan 0.000 0.498 78 N N 0.371 119.116 118.700 0.075 0.000 2.364 78 N HA -0.135 4.605 4.740 0.000 0.000 0.183 78 N C 1.476 176.848 175.510 -0.231 0.000 1.022 78 N CA 1.390 54.414 53.050 -0.044 0.000 0.883 78 N CB -0.381 38.273 38.487 0.277 0.000 0.965 78 N HN 0.460 nan 8.380 nan 0.000 0.438 79 L N 0.296 121.361 121.223 -0.264 0.000 2.599 79 L HA 0.050 4.390 4.340 0.000 0.000 0.230 79 L C 2.104 178.838 176.870 -0.227 0.000 1.141 79 L CA 0.255 54.920 54.840 -0.292 0.000 0.877 79 L CB -0.145 41.730 42.059 -0.306 0.000 1.009 79 L HN 0.196 nan 8.230 nan 0.000 0.447 80 Q N 1.018 120.667 119.800 -0.252 0.000 2.378 80 Q HA 0.062 4.402 4.340 0.000 0.000 0.205 80 Q C 1.091 176.967 176.000 -0.206 0.000 0.954 80 Q CA 0.243 55.915 55.803 -0.218 0.000 0.901 80 Q CB 0.281 28.863 28.738 -0.259 0.000 0.981 80 Q HN 0.461 nan 8.270 nan 0.000 0.483 81 A N 1.816 124.496 122.820 -0.233 0.000 2.561 81 A HA 0.053 4.373 4.320 0.000 0.000 0.234 81 A C -0.273 177.231 177.584 -0.134 0.000 1.055 81 A CA 0.079 52.012 52.037 -0.173 0.000 0.756 81 A CB 0.238 19.142 19.000 -0.160 0.000 0.986 81 A HN 0.284 nan 8.150 nan 0.000 0.505 82 R N 0.541 120.981 120.500 -0.101 0.000 2.486 82 R HA 0.753 5.093 4.340 0.000 0.000 0.286 82 R C -0.166 176.088 176.300 -0.077 0.000 0.999 82 R CA 0.193 56.244 56.100 -0.082 0.000 0.993 82 R CB 1.274 31.538 30.300 -0.060 0.000 1.084 82 R HN 0.992 nan 8.270 nan 0.000 0.487 83 A N 0.395 123.172 122.820 -0.072 0.000 2.606 83 A HA 0.489 4.809 4.320 0.000 0.000 0.293 83 A C -1.095 176.457 177.584 -0.053 0.000 1.082 83 A CA -0.570 51.425 52.037 -0.069 0.000 0.685 83 A CB 1.995 20.940 19.000 -0.092 0.000 1.284 83 A HN 0.537 nan 8.150 nan 0.000 0.408 84 S N 0.097 115.770 115.700 -0.044 0.000 2.437 84 S HA 0.694 5.164 4.470 0.000 0.000 0.305 84 S C -1.104 173.480 174.600 -0.027 0.000 1.109 84 S CA -0.381 57.802 58.200 -0.028 0.000 1.099 84 S CB 0.645 63.834 63.200 -0.019 0.000 1.004 84 S HN 1.209 nan 8.310 nan 0.000 0.475 85 V N 4.375 124.282 119.914 -0.012 0.000 2.686 85 V HA 0.523 4.643 4.120 0.000 0.000 0.306 85 V C -1.246 174.881 176.094 0.054 0.000 1.065 85 V CA -0.774 61.530 62.300 0.006 0.000 0.894 85 V CB 2.130 33.943 31.823 -0.017 0.000 1.004 85 V HN 0.915 nan 8.190 nan 0.000 0.424 86 D N 3.522 123.982 120.400 0.101 0.000 2.346 86 D HA 0.442 5.082 4.640 0.000 0.000 0.255 86 D C -1.270 175.167 176.300 0.228 0.000 1.276 86 D CA -0.067 54.004 54.000 0.118 0.000 0.941 86 D CB 0.910 41.753 40.800 0.072 0.000 1.199 86 D HN 0.546 nan 8.370 nan 0.000 0.537 87 W N 2.882 124.170 121.300 -0.021 0.000 3.275 87 W HA 0.501 5.161 4.660 -0.000 0.000 0.306 87 W C -1.746 174.764 176.519 -0.016 0.000 1.259 87 W CA -0.501 56.832 57.345 -0.020 0.000 1.194 87 W CB 1.064 30.507 29.460 -0.027 0.000 1.375 87 W HN 0.231 nan 8.180 nan 0.000 0.564 88 S N 3.497 118.810 115.700 -0.644 0.000 2.564 88 S HA 0.989 5.459 4.470 0.000 0.000 0.274 88 S C -0.492 173.263 174.600 -1.409 0.000 1.124 88 S CA -0.064 57.761 58.200 -0.626 0.000 0.869 88 S CB 1.972 64.984 63.200 -0.313 0.000 1.105 88 S HN 1.856 nan 8.310 nan 0.000 0.472 89 G N 0.716 108.985 108.800 -0.885 0.000 2.339 89 G HA2 0.361 4.322 3.960 0.000 0.000 0.275 89 G HA3 0.361 4.322 3.960 0.000 0.000 0.275 89 G C -3.595 171.285 174.900 -0.034 0.000 1.323 89 G CA -0.787 43.923 45.100 -0.650 0.000 0.927 89 G HN 0.686 nan 8.290 nan 0.000 0.486 90 P HA 0.164 nan 4.420 nan 0.000 0.260 90 P C 1.261 178.772 177.300 0.351 0.000 1.172 90 P CA -0.013 63.241 63.100 0.257 0.000 0.760 90 P CB 0.552 32.390 31.700 0.231 0.000 0.773 91 I N 3.309 124.028 120.570 0.249 0.000 2.264 91 I HA -0.279 3.892 4.170 0.000 0.000 0.248 91 I C 1.888 178.075 176.117 0.116 0.000 1.111 91 I CA 1.658 63.072 61.300 0.190 0.000 1.382 91 I CB 0.034 38.129 38.000 0.158 0.000 1.060 91 I HN 0.427 nan 8.210 nan 0.000 0.418 92 E N 0.488 120.789 120.200 0.169 0.000 2.153 92 E HA -0.299 4.051 4.350 0.000 0.000 0.194 92 E C 2.059 178.646 176.600 -0.022 0.000 0.988 92 E CA 1.262 57.748 56.400 0.144 0.000 0.811 92 E CB -0.027 29.845 29.700 0.287 0.000 0.746 92 E HN 0.565 nan 8.360 nan 0.000 0.466 93 E N -0.069 120.149 120.200 0.030 0.000 2.028 93 E HA -0.196 4.155 4.350 0.000 0.000 0.191 93 E C 2.112 178.506 176.600 -0.344 0.000 0.988 93 E CA 0.851 57.205 56.400 -0.077 0.000 0.799 93 E CB 0.003 29.776 29.700 0.123 0.000 0.755 93 E HN 0.186 nan 8.360 nan 0.000 0.447 94 L N 0.685 121.633 121.223 -0.457 0.000 2.056 94 L HA -0.105 4.235 4.340 0.000 0.000 0.207 94 L C 2.250 178.861 176.870 -0.432 0.000 1.078 94 L CA 1.892 56.356 54.840 -0.627 0.000 0.749 94 L CB -0.777 40.919 42.059 -0.606 0.000 0.901 94 L HN 0.092 nan 8.230 nan 0.000 0.433 95 T N 0.000 114.343 114.554 -0.352 0.000 2.720 95 T HA -0.191 4.159 4.350 0.000 0.000 0.268 95 T C 1.891 176.178 174.700 -0.688 0.000 1.037 95 T CA 1.460 63.324 62.100 -0.393 0.000 1.144 95 T CB -0.559 68.159 68.868 -0.249 0.000 0.864 95 T HN 0.510 nan 8.240 nan 0.000 0.444 96 A N 1.454 123.690 122.820 -0.974 0.000 1.972 96 A HA -0.069 4.251 4.320 0.000 0.000 0.219 96 A C 2.394 179.669 177.584 -0.514 0.000 1.169 96 A CA 1.038 52.418 52.037 -1.095 0.000 0.635 96 A CB -0.380 18.129 19.000 -0.818 0.000 0.810 96 A HN 0.175 nan 8.150 nan 0.000 0.446 97 R N -0.348 119.898 120.500 -0.425 0.000 2.075 97 R HA 0.010 4.350 4.340 0.000 0.000 0.232 97 R C 1.984 178.110 176.300 -0.292 0.000 1.126 97 R CA 1.295 57.201 56.100 -0.323 0.000 0.963 97 R CB -0.587 29.496 30.300 -0.362 0.000 0.858 97 R HN 0.645 nan 8.270 nan 0.000 0.435 98 I N 0.390 120.771 120.570 -0.316 0.000 2.179 98 I HA -0.270 3.900 4.170 0.000 0.000 0.242 98 I C 2.536 178.503 176.117 -0.251 0.000 1.088 98 I CA 1.345 62.482 61.300 -0.272 0.000 1.357 98 I CB -0.458 37.385 38.000 -0.261 0.000 1.051 98 I HN 0.108 nan 8.210 nan 0.000 0.409 99 A N 0.828 123.509 122.820 -0.232 0.000 1.883 99 A HA -0.296 4.024 4.320 0.000 0.000 0.217 99 A C 2.411 179.961 177.584 -0.058 0.000 1.186 99 A CA 2.168 54.145 52.037 -0.101 0.000 0.624 99 A CB -0.643 18.372 19.000 0.026 0.000 0.822 99 A HN 0.383 nan 8.150 nan 0.000 0.444 100 K N -0.315 120.024 120.400 -0.102 0.000 2.063 100 K HA -0.117 4.203 4.320 0.000 0.000 0.208 100 K C 2.110 178.605 176.600 -0.176 0.000 1.048 100 K CA 1.354 57.593 56.287 -0.080 0.000 0.928 100 K CB -0.360 32.087 32.500 -0.089 0.000 0.713 100 K HN 0.361 nan 8.250 nan 0.000 0.442 101 A N 0.751 123.436 122.820 -0.224 0.000 1.972 101 A HA -0.039 4.281 4.320 0.000 0.000 0.219 101 A C 2.056 179.375 177.584 -0.441 0.000 1.169 101 A CA 1.712 53.574 52.037 -0.291 0.000 0.635 101 A CB -0.447 18.414 19.000 -0.231 0.000 0.810 101 A HN 0.466 nan 8.150 nan 0.000 0.446 102 A N -1.937 120.677 122.820 -0.343 0.000 2.307 102 A HA 0.311 4.631 4.320 0.000 0.000 0.218 102 A C 0.536 178.121 177.584 0.001 0.000 1.228 102 A CA 0.357 52.226 52.037 -0.281 0.000 0.857 102 A CB -0.489 18.273 19.000 -0.397 0.000 0.897 102 A HN 0.610 nan 8.150 nan 0.000 0.495 103 H N -2.245 116.930 119.070 0.174 0.000 2.839 103 H HA -0.169 4.388 4.556 0.000 0.000 0.298 103 H C -0.642 174.917 175.328 0.386 0.000 1.224 103 H CA 1.125 57.310 56.048 0.227 0.000 1.144 103 H CB -2.342 27.532 29.762 0.187 0.000 1.372 103 H HN 0.626 nan 8.280 nan 0.000 0.408 104 F N 0.200 120.199 119.950 0.082 0.000 2.492 104 F HA 0.418 4.945 4.527 0.000 0.000 0.327 104 F C 1.380 177.243 175.800 0.105 0.000 1.079 104 F CA -1.036 57.022 58.000 0.097 0.000 0.967 104 F CB 1.395 40.447 39.000 0.087 0.000 1.169 104 F HN -0.198 nan 8.300 nan 0.000 0.472 105 R N 1.757 122.387 120.500 0.216 0.000 2.641 105 R HA 0.306 4.647 4.340 0.000 0.000 0.269 105 R C -1.277 175.191 176.300 0.279 0.000 1.074 105 R CA -0.218 55.989 56.100 0.178 0.000 1.133 105 R CB 0.894 31.238 30.300 0.073 0.000 1.029 105 R HN 0.564 nan 8.270 nan 0.000 0.488 106 F N 2.652 122.646 119.950 0.073 0.000 2.540 106 F HA 0.478 5.005 4.527 0.000 0.000 0.317 106 F C -0.747 175.075 175.800 0.036 0.000 1.104 106 F CA -0.832 57.203 58.000 0.060 0.000 0.913 106 F CB 1.203 40.223 39.000 0.034 0.000 1.170 106 F HN 0.480 nan 8.300 nan 0.000 0.450 107 R N 4.736 124.734 120.500 -0.837 0.000 2.604 107 R HA 0.715 5.055 4.340 0.000 0.000 0.270 107 R C -2.560 173.255 176.300 -0.807 0.000 1.052 107 R CA -0.956 54.742 56.100 -0.670 0.000 0.902 107 R CB 1.656 31.790 30.300 -0.276 0.000 1.233 107 R HN 0.454 nan 8.270 nan 0.000 0.455 108 V N 4.071 123.647 119.914 -0.563 0.000 2.483 108 V HA 0.450 4.570 4.120 0.000 0.000 0.295 108 V C -0.059 175.930 176.094 -0.175 0.000 1.035 108 V CA -0.776 61.303 62.300 -0.369 0.000 0.896 108 V CB 1.569 33.286 31.823 -0.176 0.000 0.986 108 V HN 0.560 nan 8.190 nan 0.000 0.447 109 L N 4.322 125.457 121.223 -0.147 0.000 2.329 109 L HA 0.910 5.250 4.340 0.000 0.000 0.279 109 L C 0.669 177.554 176.870 0.025 0.000 1.014 109 L CA -0.048 54.755 54.840 -0.061 0.000 0.814 109 L CB 1.550 43.563 42.059 -0.077 0.000 1.257 109 L HN 0.948 nan 8.230 nan 0.000 0.424 110 G N 2.330 111.169 108.800 0.065 0.000 2.582 110 G HA2 -0.128 3.832 3.960 0.000 0.000 0.222 110 G HA3 -0.128 3.832 3.960 0.000 0.000 0.222 110 G C -1.377 173.614 174.900 0.152 0.000 1.311 110 G CA -0.748 44.423 45.100 0.119 0.000 0.915 110 G HN 0.543 nan 8.290 nan 0.000 0.528 111 K N 0.454 120.921 120.400 0.112 0.000 2.345 111 K HA 0.623 4.943 4.320 0.000 0.000 0.255 111 K C 0.367 176.840 176.600 -0.212 0.000 0.934 111 K CA -0.313 55.981 56.287 0.011 0.000 0.801 111 K CB 1.374 33.862 32.500 -0.020 0.000 1.137 111 K HN 0.721 nan 8.250 nan 0.000 0.424 112 S N 5.744 121.244 115.700 -0.333 0.000 2.575 112 S HA 0.061 4.531 4.470 0.000 0.000 0.295 112 S C -2.044 172.249 174.600 -0.512 0.000 1.267 112 S CA -0.705 57.009 58.200 -0.810 0.000 1.074 112 S CB 0.119 63.127 63.200 -0.320 0.000 0.829 112 S HN 0.497 nan 8.310 nan 0.000 0.497 113 P HA 0.027 nan 4.420 nan 0.000 0.270 113 P C 0.841 178.046 177.300 -0.159 0.000 1.227 113 P CA -0.117 62.826 63.100 -0.260 0.000 0.788 113 P CB 0.642 32.222 31.700 -0.200 0.000 0.926 114 S N 1.285 116.928 115.700 -0.095 0.000 2.351 114 S HA -0.087 4.383 4.470 0.000 0.000 0.220 114 S C 0.938 175.507 174.600 -0.050 0.000 1.035 114 S CA 1.391 59.554 58.200 -0.061 0.000 1.031 114 S CB -0.885 62.291 63.200 -0.041 0.000 0.928 114 S HN 0.444 nan 8.310 nan 0.000 0.433 115 V N 1.221 121.109 119.914 -0.043 0.000 2.368 115 V HA 0.556 4.676 4.120 0.000 0.000 0.266 115 V C -2.683 173.396 176.094 -0.026 0.000 1.045 115 V CA -2.551 59.733 62.300 -0.026 0.000 0.899 115 V CB 0.166 31.979 31.823 -0.015 0.000 1.006 115 V HN 0.147 nan 8.190 nan 0.000 0.470 116 P HA 0.085 nan 4.420 nan 0.000 0.266 116 P C -0.220 177.105 177.300 0.042 0.000 1.193 116 P CA 0.070 63.175 63.100 0.009 0.000 0.770 116 P CB 0.515 32.233 31.700 0.029 0.000 0.836 117 V N 4.509 124.480 119.914 0.094 0.000 2.408 117 V HA 0.131 4.251 4.120 0.000 0.000 0.267 117 V C 0.482 176.642 176.094 0.110 0.000 1.047 117 V CA -0.008 62.359 62.300 0.113 0.000 0.937 117 V CB -0.215 31.715 31.823 0.179 0.000 0.999 117 V HN 0.324 nan 8.190 nan 0.000 0.472 118 L N 6.645 127.910 121.223 0.069 0.000 2.322 118 L HA 0.719 5.060 4.340 0.000 0.000 0.279 118 L C -0.299 176.607 176.870 0.060 0.000 1.036 118 L CA -0.593 54.277 54.840 0.050 0.000 0.807 118 L CB 1.607 43.663 42.059 -0.005 0.000 1.226 118 L HN 0.628 nan 8.230 nan 0.000 0.433 119 I N -0.714 119.904 120.570 0.080 0.000 3.174 119 I HA 0.784 4.954 4.170 0.000 0.000 0.313 119 I C -0.482 175.685 176.117 0.084 0.000 1.155 119 I CA -0.807 60.550 61.300 0.095 0.000 0.977 119 I CB 2.194 40.275 38.000 0.135 0.000 1.248 119 I HN 0.402 nan 8.210 nan 0.000 0.453 120 S N 2.613 118.362 115.700 0.083 0.000 2.575 120 S HA 0.830 5.300 4.470 0.000 0.000 0.278 120 S C -1.442 173.217 174.600 0.099 0.000 1.139 120 S CA -0.507 57.737 58.200 0.073 0.000 0.954 120 S CB 0.819 64.027 63.200 0.014 0.000 1.054 120 S HN 0.547 nan 8.310 nan 0.000 0.483 121 I N 3.636 124.289 120.570 0.139 0.000 2.466 121 I HA 0.437 4.607 4.170 0.000 0.000 0.289 121 I C -0.484 175.685 176.117 0.088 0.000 1.026 121 I CA -0.470 60.891 61.300 0.102 0.000 1.078 121 I CB 1.675 39.735 38.000 0.099 0.000 1.249 121 I HN 0.584 nan 8.210 nan 0.000 0.429 122 S N 3.954 119.686 115.700 0.053 0.000 2.664 122 S HA 0.535 5.006 4.470 0.000 0.000 0.262 122 S C -0.193 174.421 174.600 0.025 0.000 1.229 122 S CA -0.512 57.712 58.200 0.040 0.000 1.151 122 S CB 1.585 64.803 63.200 0.029 0.000 1.054 122 S HN 0.708 nan 8.310 nan 0.000 0.483 123 T N 1.727 116.293 114.554 0.019 0.000 2.982 123 T HA 0.373 4.724 4.350 0.000 0.000 0.321 123 T C -0.010 174.691 174.700 0.001 0.000 1.229 123 T CA -0.668 61.436 62.100 0.006 0.000 1.044 123 T CB 0.880 69.746 68.868 -0.002 0.000 1.184 123 T HN 0.235 nan 8.240 nan 0.000 0.477 124 K N 1.974 122.372 120.400 -0.002 0.000 2.356 124 K HA 0.207 4.527 4.320 0.000 0.000 0.195 124 K C -0.187 176.405 176.600 -0.013 0.000 1.037 124 K CA 0.334 56.618 56.287 -0.005 0.000 1.014 124 K CB 0.203 32.702 32.500 -0.003 0.000 0.815 124 K HN 0.700 nan 8.250 nan 0.000 0.507 125 D N 0.488 120.879 120.400 -0.016 0.000 2.484 125 D HA 0.176 4.817 4.640 0.000 0.000 0.206 125 D C -1.776 174.507 176.300 -0.028 0.000 1.322 125 D CA -0.112 53.873 54.000 -0.024 0.000 0.913 125 D CB 0.992 41.781 40.800 -0.020 0.000 1.559 125 D HN -0.143 nan 8.370 nan 0.000 0.565 126 E N 1.370 121.547 120.200 -0.039 0.000 2.390 126 E HA 0.549 4.899 4.350 0.000 0.000 0.280 126 E C -1.154 175.407 176.600 -0.066 0.000 0.992 126 E CA -0.725 55.648 56.400 -0.046 0.000 0.790 126 E CB 1.602 31.277 29.700 -0.041 0.000 1.248 126 E HN 0.251 nan 8.360 nan 0.000 0.447 127 S N 2.520 118.176 115.700 -0.073 0.000 2.592 127 S HA 0.234 4.705 4.470 0.000 0.000 0.271 127 S C 1.365 175.895 174.600 -0.116 0.000 1.326 127 S CA -0.538 57.604 58.200 -0.098 0.000 1.024 127 S CB 0.484 63.626 63.200 -0.097 0.000 0.921 127 S HN 0.598 nan 8.310 nan 0.000 0.527 128 L N 1.687 122.822 121.223 -0.147 0.000 2.127 128 L HA -0.115 4.225 4.340 0.000 0.000 0.211 128 L C 3.002 179.768 176.870 -0.172 0.000 1.089 128 L CA 1.526 56.263 54.840 -0.172 0.000 0.757 128 L CB -1.176 40.752 42.059 -0.218 0.000 0.899 128 L HN 0.937 nan 8.230 nan 0.000 0.434 129 A N -0.302 122.418 122.820 -0.166 0.000 1.877 129 A HA -0.189 4.131 4.320 0.000 0.000 0.216 129 A C 2.264 179.769 177.584 -0.132 0.000 1.186 129 A CA 1.475 53.421 52.037 -0.151 0.000 0.620 129 A CB -0.328 18.595 19.000 -0.128 0.000 0.822 129 A HN 0.313 nan 8.150 nan 0.000 0.443 130 E N -0.218 119.915 120.200 -0.111 0.000 2.152 130 E HA -0.071 4.279 4.350 0.000 0.000 0.192 130 E C 1.945 178.485 176.600 -0.099 0.000 0.983 130 E CA 0.696 57.039 56.400 -0.096 0.000 0.818 130 E CB -0.270 29.391 29.700 -0.065 0.000 0.758 130 E HN 0.736 nan 8.360 nan 0.000 0.467 131 I N 0.622 121.132 120.570 -0.100 0.000 2.252 131 I HA -0.248 3.922 4.170 0.000 0.000 0.245 131 I C 2.384 178.436 176.117 -0.107 0.000 1.102 131 I CA 0.711 61.957 61.300 -0.090 0.000 1.385 131 I CB -0.195 37.747 38.000 -0.097 0.000 1.064 131 I HN 0.056 nan 8.210 nan 0.000 0.414 132 L N 0.199 121.342 121.223 -0.133 0.000 2.083 132 L HA -0.196 4.144 4.340 0.000 0.000 0.209 132 L C 2.731 179.500 176.870 -0.168 0.000 1.083 132 L CA 1.398 56.155 54.840 -0.137 0.000 0.752 132 L CB -0.477 41.496 42.059 -0.143 0.000 0.899 132 L HN 0.175 nan 8.230 nan 0.000 0.433 133 R N -0.502 119.868 120.500 -0.217 0.000 2.092 133 R HA -0.160 4.180 4.340 0.000 0.000 0.231 133 R C 2.047 178.077 176.300 -0.449 0.000 1.119 133 R CA 1.266 57.134 56.100 -0.387 0.000 0.970 133 R CB -0.292 29.782 30.300 -0.376 0.000 0.864 133 R HN 0.317 nan 8.270 nan 0.000 0.440 134 D N 0.980 121.257 120.400 -0.205 0.000 2.084 134 D HA -0.141 4.500 4.640 0.000 0.000 0.194 134 D C 1.827 178.117 176.300 -0.016 0.000 0.990 134 D CA 1.236 55.203 54.000 -0.056 0.000 0.826 134 D CB 0.024 40.819 40.800 -0.009 0.000 0.971 134 D HN 0.138 nan 8.370 nan 0.000 0.453 135 I N 0.608 121.155 120.570 -0.038 0.000 2.208 135 I HA -0.275 3.895 4.170 0.000 0.000 0.245 135 I C 2.237 178.358 176.117 0.006 0.000 1.097 135 I CA 1.352 62.653 61.300 0.001 0.000 1.363 135 I CB -0.304 37.684 38.000 -0.019 0.000 1.051 135 I HN 0.028 nan 8.210 nan 0.000 0.413 136 D N 0.362 120.724 120.400 -0.063 0.000 2.092 136 D HA -0.236 4.404 4.640 0.000 0.000 0.193 136 D C 2.202 178.552 176.300 0.083 0.000 0.994 136 D CA 1.772 55.748 54.000 -0.040 0.000 0.828 136 D CB -0.250 40.464 40.800 -0.143 0.000 0.963 136 D HN 0.398 nan 8.370 nan 0.000 0.450 137 Y N 0.395 120.706 120.300 0.019 0.000 2.097 137 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 137 Y C 2.772 178.687 175.900 0.025 0.000 1.152 137 Y CA 0.961 59.072 58.100 0.020 0.000 1.136 137 Y CB -0.207 38.261 38.460 0.013 0.000 0.975 137 Y HN 0.085 nan 8.280 nan 0.000 0.498 138 Q N -0.160 119.759 119.800 0.199 0.000 2.197 138 Q HA -0.242 4.098 4.340 0.000 0.000 0.207 138 Q C 2.473 178.535 176.000 0.104 0.000 0.984 138 Q CA 1.299 57.176 55.803 0.124 0.000 0.869 138 Q CB -0.296 28.502 28.738 0.099 0.000 0.906 138 Q HN 0.523 nan 8.270 nan 0.000 0.426 139 A N 0.506 123.390 122.820 0.107 0.000 2.014 139 A HA 0.133 4.453 4.320 0.000 0.000 0.218 139 A C 1.410 179.052 177.584 0.097 0.000 1.163 139 A CA 1.111 53.208 52.037 0.100 0.000 0.652 139 A CB -0.877 18.178 19.000 0.092 0.000 0.808 139 A HN 0.481 nan 8.150 nan 0.000 0.449 140 G N -0.105 108.760 108.800 0.108 0.000 2.614 140 G HA2 -0.406 3.554 3.960 0.000 0.000 0.303 140 G HA3 -0.406 3.554 3.960 0.000 0.000 0.303 140 G C 0.751 175.702 174.900 0.084 0.000 1.270 140 G CA 0.750 45.905 45.100 0.092 0.000 0.988 140 G HN 0.505 nan 8.290 nan 0.000 0.551 141 K N 0.707 121.147 120.400 0.067 0.000 2.504 141 K HA 0.057 4.377 4.320 0.000 0.000 0.195 141 K C 2.313 178.957 176.600 0.073 0.000 1.036 141 K CA 1.044 57.369 56.287 0.064 0.000 0.984 141 K CB -0.040 32.490 32.500 0.049 0.000 0.788 141 K HN 0.330 nan 8.250 nan 0.000 0.488 142 K N 0.415 120.865 120.400 0.084 0.000 2.217 142 K HA 0.043 4.363 4.320 0.000 0.000 0.202 142 K C 0.647 177.339 176.600 0.153 0.000 1.051 142 K CA 0.584 56.935 56.287 0.107 0.000 0.952 142 K CB 0.337 32.901 32.500 0.106 0.000 0.736 142 K HN 0.132 nan 8.250 nan 0.000 0.453 143 A N 0.091 122.982 122.820 0.119 0.000 2.566 143 A HA 0.548 4.868 4.320 0.000 0.000 0.290 143 A C -1.239 176.361 177.584 0.027 0.000 1.071 143 A CA -0.629 51.457 52.037 0.081 0.000 0.658 143 A CB 1.452 20.503 19.000 0.086 0.000 1.285 143 A HN -0.024 nan 8.150 nan 0.000 0.427 144 S N -0.472 115.201 115.700 -0.044 0.000 2.564 144 S HA 0.741 5.212 4.470 0.000 0.000 0.274 144 S C -1.058 173.482 174.600 -0.099 0.000 1.124 144 S CA -0.381 57.801 58.200 -0.029 0.000 0.869 144 S CB 1.361 64.573 63.200 0.021 0.000 1.105 144 S HN 0.593 nan 8.310 nan 0.000 0.472 145 I N 2.691 123.259 120.570 -0.004 0.000 2.404 145 I HA 0.428 4.598 4.170 0.000 0.000 0.293 145 I C -1.029 175.199 176.117 0.185 0.000 0.992 145 I CA -0.580 60.727 61.300 0.012 0.000 1.149 145 I CB 1.291 39.291 38.000 -0.000 0.000 1.315 145 I HN 0.529 nan 8.210 nan 0.000 0.446 146 H N 4.815 123.842 119.070 -0.072 0.000 2.495 146 H HA 0.579 5.135 4.556 0.001 0.000 0.348 146 H C -0.861 174.318 175.328 -0.249 0.000 1.113 146 H CA -0.803 55.120 56.048 -0.207 0.000 1.195 146 H CB 2.239 31.866 29.762 -0.224 0.000 1.521 146 H HN 0.130 nan 8.280 nan 0.000 0.509 147 V N 4.371 124.135 119.914 -0.249 0.000 2.487 147 V HA 0.224 4.344 4.120 0.000 0.000 0.298 147 V C -1.029 174.898 176.094 -0.277 0.000 1.028 147 V CA -0.764 61.469 62.300 -0.111 0.000 0.860 147 V CB 0.952 32.770 31.823 -0.009 0.000 0.991 147 V HN 0.642 nan 8.190 nan 0.000 0.427 148 Y N 6.842 127.254 120.300 0.186 0.000 2.478 148 Y HA 0.364 4.914 4.550 0.000 0.000 0.329 148 Y C -1.389 174.568 175.900 0.095 0.000 0.967 148 Y CA -2.330 55.829 58.100 0.099 0.000 1.255 148 Y CB 1.457 39.944 38.460 0.045 0.000 1.103 148 Y HN 0.470 nan 8.280 nan 0.000 0.497 149 P HA -0.145 nan 4.420 nan 0.000 0.218 149 P C 0.439 177.775 177.300 0.060 0.000 1.149 149 P CA 1.491 64.702 63.100 0.184 0.000 0.817 149 P CB 0.662 32.462 31.700 0.166 0.000 0.785 150 N N 0.482 119.214 118.700 0.053 0.000 2.109 150 N HA -0.085 4.655 4.740 0.000 0.000 0.188 150 N C 1.960 177.438 175.510 -0.054 0.000 1.034 150 N CA 1.899 54.953 53.050 0.006 0.000 0.846 150 N CB -1.006 37.493 38.487 0.021 0.000 1.010 150 N HN 0.265 nan 8.380 nan 0.000 0.425 151 S N 0.151 115.820 115.700 -0.052 0.000 2.522 151 S HA 0.019 4.489 4.470 0.000 0.000 0.227 151 S C 0.272 174.742 174.600 -0.217 0.000 0.986 151 S CA -0.036 58.101 58.200 -0.105 0.000 0.929 151 S CB -0.217 62.925 63.200 -0.097 0.000 0.769 151 S HN 0.291 nan 8.310 nan 0.000 0.529 152 Q N 0.074 119.656 119.800 -0.364 0.000 2.455 152 Q HA -0.107 4.233 4.340 0.000 0.000 0.343 152 Q C -1.415 174.176 176.000 -0.681 0.000 1.458 152 Q CA 0.241 55.408 55.803 -1.059 0.000 0.923 152 Q CB -1.795 26.305 28.738 -1.062 0.000 1.149 152 Q HN 0.479 nan 8.270 nan 0.000 0.357 153 V N 0.812 120.656 119.914 -0.117 0.000 2.656 153 V HA 0.581 4.701 4.120 0.000 0.000 0.307 153 V C 0.074 176.480 176.094 0.521 0.000 1.051 153 V CA -0.847 61.584 62.300 0.218 0.000 0.893 153 V CB 2.395 34.305 31.823 0.144 0.000 0.999 153 V HN 0.171 nan 8.190 nan 0.000 0.426 154 V N 3.518 123.719 119.914 0.478 0.000 2.384 154 V HA 0.475 4.595 4.120 0.000 0.000 0.287 154 V C -0.206 176.081 176.094 0.321 0.000 1.020 154 V CA -0.463 62.083 62.300 0.409 0.000 0.850 154 V CB 1.632 33.675 31.823 0.367 0.000 0.987 154 V HN 0.954 nan 8.190 nan 0.000 0.436 155 E N 4.449 124.795 120.200 0.243 0.000 2.176 155 E HA 0.461 4.811 4.350 0.000 0.000 0.267 155 E C -1.425 175.157 176.600 -0.029 0.000 0.893 155 E CA -0.615 55.834 56.400 0.083 0.000 0.761 155 E CB 1.695 31.533 29.700 0.230 0.000 1.133 155 E HN 0.566 nan 8.360 nan 0.000 0.409 156 L N 5.753 126.886 121.223 -0.150 0.000 2.276 156 L HA 0.480 4.821 4.340 0.000 0.000 0.286 156 L C -1.019 175.640 176.870 -0.352 0.000 1.024 156 L CA -0.517 54.210 54.840 -0.188 0.000 0.826 156 L CB 0.643 42.664 42.059 -0.064 0.000 1.211 156 L HN 0.645 nan 8.230 nan 0.000 0.422 157 R N 4.929 125.221 120.500 -0.347 0.000 2.272 157 R HA 0.295 4.635 4.340 0.000 0.000 0.323 157 R C -1.333 174.852 176.300 -0.192 0.000 1.002 157 R CA -0.627 55.304 56.100 -0.281 0.000 0.900 157 R CB 0.925 31.040 30.300 -0.310 0.000 1.151 157 R HN 0.391 nan 8.270 nan 0.000 0.507 158 Y N 1.313 121.594 120.300 -0.031 0.000 2.650 158 Y HA -0.006 4.544 4.550 0.001 0.000 0.342 158 Y C 1.437 177.334 175.900 -0.006 0.000 1.110 158 Y CA -0.237 57.860 58.100 -0.006 0.000 1.438 158 Y CB 0.743 39.205 38.460 0.004 0.000 1.181 158 Y HN 0.697 nan 8.280 nan 0.000 0.526 159 A N 3.795 126.707 122.820 0.152 0.000 2.247 159 A HA -0.024 4.296 4.320 0.000 0.000 0.205 159 A C 0.792 178.429 177.584 0.088 0.000 1.261 159 A CA -0.192 51.901 52.037 0.094 0.000 0.853 159 A CB -0.803 18.244 19.000 0.077 0.000 0.793 159 A HN 0.422 nan 8.150 nan 0.000 0.487 160 K N 1.223 121.689 120.400 0.109 0.000 2.491 160 K HA 0.094 4.415 4.320 0.000 0.000 0.279 160 K C 0.316 176.942 176.600 0.043 0.000 1.026 160 K CA 0.723 57.045 56.287 0.059 0.000 1.070 160 K CB 0.155 32.675 32.500 0.035 0.000 0.887 160 K HN 0.489 nan 8.250 nan 0.000 0.481 161 I N 0.000 120.587 120.570 0.029 0.000 2.984 161 I HA 0.000 4.170 4.170 0.000 0.000 0.288 161 I CA 0.000 61.314 61.300 0.024 0.000 1.566 161 I CB 0.000 38.015 38.000 0.025 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494