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 3kdf_1_D DATA FIRST_RESID 45 DATA SEQUENCE HIVPCTISQL LSATLVDEVF RIGNVEISQV TIVGIIRHAE KAPTNIVYKI DATA SEQUENCE DDXTAAPXDV RQWVXXXXXX XXXTVVPPET YVKVAGHLRS FQNKKSLVAF DATA SEQUENCE KIXPLEDXNE FTTHILEVIN AHXVLSKA 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 45 H HA 0.000 nan 4.556 nan 0.000 0.296 45 H C 0.000 175.346 175.328 0.030 0.000 0.993 45 H CA 0.000 56.062 56.048 0.023 0.000 1.023 45 H CB 0.000 29.769 29.762 0.011 0.000 1.292 46 I N 2.647 123.461 120.570 0.407 0.000 2.330 46 I HA 0.356 4.526 4.170 0.000 0.000 0.289 46 I C -0.911 175.293 176.117 0.145 0.000 1.001 46 I CA -0.401 61.035 61.300 0.226 0.000 1.193 46 I CB 0.492 38.630 38.000 0.230 0.000 1.345 46 I HN 0.186 nan 8.210 nan 0.000 0.461 47 V N 10.074 130.036 119.914 0.080 0.000 2.383 47 V HA 0.406 4.526 4.120 0.000 0.000 0.275 47 V C -2.030 174.109 176.094 0.075 0.000 1.036 47 V CA -1.583 60.732 62.300 0.026 0.000 0.889 47 V CB 0.894 32.699 31.823 -0.029 0.000 0.985 47 V HN 0.651 nan 8.190 nan 0.000 0.459 48 P HA 0.284 nan 4.420 nan 0.000 0.276 48 P C -0.699 176.711 177.300 0.184 0.000 1.235 48 P CA -0.072 63.108 63.100 0.135 0.000 0.772 48 P CB 0.778 32.470 31.700 -0.013 0.000 0.871 49 C N 1.880 121.309 119.300 0.215 0.000 3.080 49 C HA 0.671 5.131 4.460 0.000 0.000 0.307 49 C C 0.567 175.630 174.990 0.123 0.000 1.311 49 C CA -0.224 58.893 59.018 0.165 0.000 1.533 49 C CB 2.135 29.968 27.740 0.155 0.000 1.970 49 C HN 0.647 nan 8.230 nan 0.000 0.467 50 T N -1.196 113.360 114.554 0.002 0.000 2.918 50 T HA 0.513 4.863 4.350 0.000 0.000 0.283 50 T C 1.096 175.805 174.700 0.015 0.000 1.001 50 T CA -0.515 61.600 62.100 0.025 0.000 1.041 50 T CB 0.538 69.389 68.868 -0.029 0.000 1.028 50 T HN 0.497 nan 8.240 nan 0.000 0.511 51 I N 1.411 121.996 120.570 0.025 0.000 2.208 51 I HA -0.231 3.939 4.170 0.000 0.000 0.245 51 I C 2.989 179.105 176.117 -0.001 0.000 1.097 51 I CA 1.789 63.096 61.300 0.011 0.000 1.363 51 I CB -0.569 37.439 38.000 0.014 0.000 1.051 51 I HN 0.915 nan 8.210 nan 0.000 0.413 52 S N 0.546 116.242 115.700 -0.006 0.000 2.387 52 S HA -0.308 4.162 4.470 0.000 0.000 0.230 52 S C 1.903 176.488 174.600 -0.025 0.000 1.035 52 S CA 1.419 59.611 58.200 -0.014 0.000 1.014 52 S CB -0.599 62.590 63.200 -0.018 0.000 0.836 52 S HN 0.532 nan 8.310 nan 0.000 0.466 53 Q N 0.775 120.545 119.800 -0.050 0.000 2.123 53 Q HA 0.157 4.497 4.340 0.000 0.000 0.199 53 Q C 2.338 178.335 176.000 -0.005 0.000 0.966 53 Q CA 1.356 57.125 55.803 -0.057 0.000 0.845 53 Q CB -0.401 28.240 28.738 -0.163 0.000 0.907 53 Q HN 0.561 nan 8.270 nan 0.000 0.439 54 L N 0.230 121.449 121.223 -0.007 0.000 2.046 54 L HA -0.194 4.146 4.340 0.000 0.000 0.208 54 L C 2.201 179.063 176.870 -0.013 0.000 1.077 54 L CA 0.966 55.794 54.840 -0.019 0.000 0.747 54 L CB -0.464 41.575 42.059 -0.034 0.000 0.896 54 L HN 0.274 nan 8.230 nan 0.000 0.432 55 L N -1.000 120.223 121.223 0.001 0.000 2.191 55 L HA -0.168 4.172 4.340 0.000 0.000 0.212 55 L C 2.512 179.402 176.870 0.034 0.000 1.103 55 L CA 0.803 55.654 54.840 0.017 0.000 0.769 55 L CB -0.477 41.591 42.059 0.015 0.000 0.908 55 L HN 0.173 nan 8.230 nan 0.000 0.438 56 S N -0.314 115.404 115.700 0.030 0.000 2.489 56 S HA 0.124 4.594 4.470 0.000 0.000 0.228 56 S C 1.101 175.742 174.600 0.068 0.000 0.995 56 S CA 0.280 58.504 58.200 0.041 0.000 0.934 56 S CB -0.191 63.025 63.200 0.027 0.000 0.771 56 S HN 0.392 nan 8.310 nan 0.000 0.522 57 A N 2.544 125.415 122.820 0.085 0.000 2.462 57 A HA 0.413 4.733 4.320 0.000 0.000 0.243 57 A C 0.750 178.446 177.584 0.186 0.000 1.076 57 A CA -0.257 51.865 52.037 0.142 0.000 0.773 57 A CB -0.003 19.088 19.000 0.152 0.000 1.010 57 A HN 0.374 nan 8.150 nan 0.000 0.493 58 T N 0.169 114.825 114.554 0.171 0.000 2.909 58 T HA 0.522 4.872 4.350 0.000 0.000 0.286 58 T C -0.430 174.350 174.700 0.134 0.000 1.002 58 T CA -0.588 61.591 62.100 0.131 0.000 1.074 58 T CB 1.097 70.011 68.868 0.076 0.000 0.984 58 T HN 0.802 nan 8.240 nan 0.000 0.495 59 L N 3.383 124.631 121.223 0.042 0.000 2.318 59 L HA 0.648 4.988 4.340 0.000 0.000 0.277 59 L C -1.270 175.529 176.870 -0.118 0.000 1.008 59 L CA -0.649 54.102 54.840 -0.148 0.000 0.846 59 L CB 1.058 42.994 42.059 -0.204 0.000 1.220 59 L HN 0.650 nan 8.230 nan 0.000 0.423 60 V N 4.568 124.412 119.914 -0.118 0.000 2.409 60 V HA 0.418 4.539 4.120 0.000 0.000 0.290 60 V C -0.726 175.318 176.094 -0.085 0.000 1.017 60 V CA -0.750 61.505 62.300 -0.075 0.000 0.841 60 V CB 1.284 33.086 31.823 -0.035 0.000 1.003 60 V HN 0.763 nan 8.190 nan 0.000 0.426 61 D N 4.543 124.895 120.400 -0.080 0.000 2.828 61 D HA -0.147 4.493 4.640 0.000 0.000 0.241 61 D C 0.852 177.099 176.300 -0.088 0.000 1.142 61 D CA 1.100 55.061 54.000 -0.066 0.000 0.755 61 D CB -0.303 40.472 40.800 -0.041 0.000 1.014 61 D HN 0.972 nan 8.370 nan 0.000 0.420 62 E N -3.749 116.373 120.200 -0.130 0.000 3.370 62 E HA -0.241 4.109 4.350 0.000 0.000 0.291 62 E C -0.056 176.429 176.600 -0.191 0.000 0.916 62 E CA 0.930 57.242 56.400 -0.147 0.000 0.981 62 E CB -1.522 28.139 29.700 -0.066 0.000 1.498 62 E HN 0.392 nan 8.360 nan 0.000 0.452 63 V N 1.141 120.915 119.914 -0.232 0.000 2.531 63 V HA 0.467 4.587 4.120 0.000 0.000 0.301 63 V C -0.011 175.952 176.094 -0.219 0.000 1.034 63 V CA -0.606 61.598 62.300 -0.160 0.000 0.865 63 V CB 1.173 32.969 31.823 -0.045 0.000 0.995 63 V HN 0.078 nan 8.190 nan 0.000 0.424 64 F N 4.087 124.070 119.950 0.057 0.000 2.394 64 F HA 0.679 5.206 4.527 0.000 0.000 0.340 64 F C 0.782 176.615 175.800 0.055 0.000 1.105 64 F CA -0.272 57.763 58.000 0.059 0.000 1.124 64 F CB 1.141 40.185 39.000 0.073 0.000 1.145 64 F HN 0.266 nan 8.300 nan 0.000 0.505 65 R N 3.141 123.784 120.500 0.238 0.000 2.673 65 R HA 0.595 4.935 4.340 0.000 0.000 0.281 65 R C -1.420 174.966 176.300 0.142 0.000 0.991 65 R CA -0.890 55.302 56.100 0.154 0.000 0.896 65 R CB 2.449 32.807 30.300 0.097 0.000 1.201 65 R HN 0.590 nan 8.270 nan 0.000 0.457 66 I N 3.033 123.675 120.570 0.121 0.000 2.388 66 I HA 0.341 4.511 4.170 0.000 0.000 0.281 66 I C 0.861 177.031 176.117 0.088 0.000 1.046 66 I CA 0.128 61.495 61.300 0.112 0.000 1.187 66 I CB 1.134 39.224 38.000 0.148 0.000 1.351 66 I HN 1.014 nan 8.210 nan 0.000 0.472 67 G N 5.684 114.527 108.800 0.072 0.000 2.947 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 67 G C 0.269 175.197 174.900 0.047 0.000 1.481 67 G CA 0.291 45.424 45.100 0.055 0.000 1.006 67 G HN 0.557 nan 8.290 nan 0.000 0.561 68 N N -0.298 118.426 118.700 0.041 0.000 2.170 68 N HA 0.438 5.178 4.740 0.000 0.000 0.222 68 N C -0.457 175.076 175.510 0.038 0.000 1.218 68 N CA 0.315 53.386 53.050 0.036 0.000 0.889 68 N CB 1.785 40.287 38.487 0.026 0.000 1.083 68 N HN 0.440 nan 8.380 nan 0.000 0.520 69 V N 1.397 121.337 119.914 0.045 0.000 2.348 69 V HA 0.166 4.286 4.120 0.000 0.000 0.270 69 V C 0.485 176.618 176.094 0.065 0.000 1.037 69 V CA -0.795 61.531 62.300 0.043 0.000 0.872 69 V CB 1.152 32.990 31.823 0.026 0.000 1.002 69 V HN 0.194 nan 8.190 nan 0.000 0.464 70 E N 4.407 124.647 120.200 0.067 0.000 2.465 70 E HA 0.180 4.530 4.350 0.000 0.000 0.260 70 E C -0.452 176.211 176.600 0.105 0.000 0.980 70 E CA 0.218 56.673 56.400 0.092 0.000 0.927 70 E CB 0.752 30.498 29.700 0.078 0.000 0.934 70 E HN 0.711 nan 8.360 nan 0.000 0.459 71 I N -0.099 120.560 120.570 0.149 0.000 2.608 71 I HA 0.421 4.591 4.170 0.000 0.000 0.295 71 I C 0.199 176.429 176.117 0.187 0.000 1.049 71 I CA -0.459 60.922 61.300 0.136 0.000 1.063 71 I CB 2.228 40.292 38.000 0.107 0.000 1.248 71 I HN 0.296 nan 8.210 nan 0.000 0.424 72 S N 2.492 118.291 115.700 0.166 0.000 3.624 72 S HA 0.195 4.665 4.470 0.000 0.000 0.244 72 S C 0.297 174.988 174.600 0.152 0.000 1.115 72 S CA 0.080 58.416 58.200 0.225 0.000 0.820 72 S CB 0.030 63.409 63.200 0.299 0.000 0.964 72 S HN 0.778 nan 8.310 nan 0.000 0.508 73 Q N 2.100 121.949 119.800 0.083 0.000 2.279 73 Q HA 0.523 4.863 4.340 0.000 0.000 0.256 73 Q C -0.892 175.105 176.000 -0.005 0.000 0.937 73 Q CA -0.279 55.466 55.803 -0.097 0.000 0.933 73 Q CB 1.275 29.973 28.738 -0.066 0.000 1.189 73 Q HN 0.466 nan 8.270 nan 0.000 0.417 74 V N 0.111 120.008 119.914 -0.029 0.000 3.159 74 V HA 0.798 4.918 4.120 0.000 0.000 0.308 74 V C -0.651 175.439 176.094 -0.006 0.000 1.190 74 V CA -0.820 61.489 62.300 0.017 0.000 1.037 74 V CB 1.922 33.760 31.823 0.024 0.000 1.060 74 V HN 0.811 nan 8.190 nan 0.000 0.437 75 T N 0.663 115.247 114.554 0.050 0.000 2.863 75 T HA 0.866 5.216 4.350 0.000 0.000 0.285 75 T C -0.440 174.307 174.700 0.079 0.000 1.009 75 T CA -0.423 61.693 62.100 0.027 0.000 0.989 75 T CB 1.601 70.510 68.868 0.068 0.000 1.004 75 T HN 1.639 nan 8.240 nan 0.000 0.455 76 I N -0.952 119.583 120.570 -0.058 0.000 3.042 76 I HA 0.927 5.097 4.170 0.000 0.000 0.310 76 I C -1.561 174.364 176.117 -0.320 0.000 1.117 76 I CA -1.615 59.630 61.300 -0.092 0.000 1.003 76 I CB 2.352 40.343 38.000 -0.016 0.000 1.228 76 I HN 0.450 nan 8.210 nan 0.000 0.443 77 V N 2.320 122.019 119.914 -0.359 0.000 2.638 77 V HA 0.952 5.072 4.120 0.000 0.000 0.306 77 V C 0.217 176.340 176.094 0.049 0.000 1.052 77 V CA 0.067 62.247 62.300 -0.200 0.000 0.885 77 V CB 1.302 32.971 31.823 -0.257 0.000 0.999 77 V HN 1.191 nan 8.190 nan 0.000 0.424 78 G N 3.288 112.114 108.800 0.044 0.000 2.550 78 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 78 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 78 G C -1.975 172.693 174.900 -0.386 0.000 1.402 78 G CA -0.611 44.461 45.100 -0.048 0.000 0.784 78 G HN 0.705 nan 8.290 nan 0.000 0.482 79 I N 0.294 120.485 120.570 -0.632 0.000 2.392 79 I HA 0.547 4.717 4.170 0.000 0.000 0.295 79 I C -0.157 175.741 176.117 -0.365 0.000 0.985 79 I CA -1.267 59.570 61.300 -0.772 0.000 1.221 79 I CB 1.128 38.509 38.000 -1.032 0.000 1.366 79 I HN 0.363 nan 8.210 nan 0.000 0.467 80 I N 8.059 128.455 120.570 -0.290 0.000 2.517 80 I HA 0.130 4.300 4.170 0.000 0.000 0.285 80 I C 1.012 177.077 176.117 -0.087 0.000 1.106 80 I CA -0.076 61.132 61.300 -0.154 0.000 1.402 80 I CB 0.344 38.257 38.000 -0.146 0.000 1.399 80 I HN 0.610 nan 8.210 nan 0.000 0.535 81 R N 4.172 124.659 120.500 -0.022 0.000 2.265 81 R HA 0.215 4.555 4.340 0.000 0.000 0.194 81 R C 0.294 176.665 176.300 0.118 0.000 0.931 81 R CA 0.372 56.481 56.100 0.016 0.000 1.032 81 R CB 0.093 30.395 30.300 0.004 0.000 0.980 81 R HN 0.654 nan 8.270 nan 0.000 0.497 82 H N -1.278 117.798 119.070 0.011 0.000 3.094 82 H HA 0.456 5.012 4.556 0.000 0.000 0.346 82 H C -1.975 173.383 175.328 0.049 0.000 1.238 82 H CA -0.425 55.632 56.048 0.014 0.000 1.209 82 H CB 2.304 32.060 29.762 -0.010 0.000 1.911 82 H HN 0.006 nan 8.280 nan 0.000 0.540 83 A N 4.189 126.629 122.820 -0.634 0.000 2.385 83 A HA 0.331 4.651 4.320 0.000 0.000 0.290 83 A C -0.850 176.313 177.584 -0.702 0.000 1.094 83 A CA -0.799 50.916 52.037 -0.536 0.000 0.729 83 A CB 0.973 19.814 19.000 -0.265 0.000 1.194 83 A HN 0.622 nan 8.150 nan 0.000 0.442 84 E N 2.162 122.044 120.200 -0.530 0.000 2.113 84 E HA 0.453 4.803 4.350 0.000 0.000 0.273 84 E C -0.649 175.778 176.600 -0.290 0.000 0.924 84 E CA -0.875 55.337 56.400 -0.313 0.000 0.764 84 E CB 1.738 31.373 29.700 -0.108 0.000 1.104 84 E HN 0.360 nan 8.360 nan 0.000 0.406 85 K N 2.550 122.809 120.400 -0.235 0.000 2.205 85 K HA 0.532 4.852 4.320 0.000 0.000 0.279 85 K C -1.275 175.235 176.600 -0.149 0.000 1.027 85 K CA -0.267 55.896 56.287 -0.206 0.000 0.932 85 K CB 1.410 33.812 32.500 -0.163 0.000 1.032 85 K HN 0.636 nan 8.250 nan 0.000 0.466 86 A N 4.969 127.696 122.820 -0.154 0.000 2.435 86 A HA 0.601 4.921 4.320 0.000 0.000 0.296 86 A C -2.131 175.405 177.584 -0.081 0.000 1.147 86 A CA -1.646 50.325 52.037 -0.109 0.000 0.775 86 A CB 1.019 19.946 19.000 -0.122 0.000 1.340 86 A HN 0.662 nan 8.150 nan 0.000 0.427 87 P HA -0.123 nan 4.420 nan 0.000 0.215 87 P C 1.357 178.665 177.300 0.013 0.000 1.153 87 P CA 2.631 65.725 63.100 -0.009 0.000 0.853 87 P CB 0.099 31.805 31.700 0.010 0.000 0.788 88 T N -5.148 109.428 114.554 0.037 0.000 3.044 88 T HA 0.141 4.491 4.350 0.000 0.000 0.250 88 T C 0.458 175.197 174.700 0.066 0.000 1.081 88 T CA -0.136 62.048 62.100 0.141 0.000 1.040 88 T CB -0.757 68.302 68.868 0.317 0.000 0.962 88 T HN 0.283 nan 8.240 nan 0.000 0.506 89 N N -0.293 118.295 118.700 -0.186 0.000 2.823 89 N HA 0.550 5.290 4.740 0.000 0.000 0.251 89 N C -1.875 173.413 175.510 -0.370 0.000 1.392 89 N CA -1.186 51.608 53.050 -0.427 0.000 0.864 89 N CB 1.020 38.837 38.487 -1.116 0.000 1.481 89 N HN 0.103 nan 8.380 nan 0.000 0.508 90 I N 0.655 120.985 120.570 -0.401 0.000 2.433 90 I HA 0.455 4.625 4.170 0.000 0.000 0.292 90 I C -0.837 174.981 176.117 -0.497 0.000 1.001 90 I CA -1.338 59.682 61.300 -0.468 0.000 1.119 90 I CB 2.112 39.763 38.000 -0.581 0.000 1.289 90 I HN 0.308 nan 8.210 nan 0.000 0.438 91 V N 6.636 126.281 119.914 -0.448 0.000 2.347 91 V HA 0.315 4.435 4.120 0.000 0.000 0.280 91 V C -0.745 175.152 176.094 -0.328 0.000 1.021 91 V CA -0.501 61.614 62.300 -0.308 0.000 0.847 91 V CB 0.730 32.444 31.823 -0.181 0.000 0.990 91 V HN 0.392 nan 8.190 nan 0.000 0.444 92 Y N 3.333 123.577 120.300 -0.094 0.000 2.334 92 Y HA 0.461 5.011 4.550 0.000 0.000 0.328 92 Y C 0.728 176.608 175.900 -0.033 0.000 1.130 92 Y CA -0.807 57.246 58.100 -0.078 0.000 1.163 92 Y CB 1.275 39.682 38.460 -0.088 0.000 1.207 92 Y HN 0.425 nan 8.280 nan 0.000 0.471 93 K N 4.582 125.084 120.400 0.170 0.000 2.253 93 K HA 0.488 4.808 4.320 0.000 0.000 0.277 93 K C -1.007 175.625 176.600 0.053 0.000 1.053 93 K CA -0.175 56.175 56.287 0.104 0.000 0.892 93 K CB 0.891 33.455 32.500 0.107 0.000 1.102 93 K HN 0.553 nan 8.250 nan 0.000 0.469 94 I N 2.108 122.686 120.570 0.013 0.000 2.433 94 I HA 0.180 4.351 4.170 0.000 0.000 0.292 94 I C -0.616 175.473 176.117 -0.047 0.000 1.001 94 I CA -0.800 60.473 61.300 -0.046 0.000 1.119 94 I CB 1.823 39.785 38.000 -0.063 0.000 1.289 94 I HN 0.517 nan 8.210 nan 0.000 0.438 95 D N 5.745 126.095 120.400 -0.083 0.000 2.425 95 D HA 0.301 4.941 4.640 0.000 0.000 0.240 95 D C -0.947 175.326 176.300 -0.045 0.000 1.080 95 D CA -0.256 53.709 54.000 -0.058 0.000 0.836 95 D CB 1.297 42.056 40.800 -0.068 0.000 1.125 95 D HN 0.544 nan 8.370 nan 0.000 0.525 99 A N 0.861 123.690 122.820 0.016 0.000 2.573 99 A HA 0.937 5.257 4.320 0.000 0.000 0.310 99 A C -0.320 177.269 177.584 0.009 0.000 1.142 99 A CA -0.372 51.672 52.037 0.011 0.000 0.620 99 A CB 0.122 19.127 19.000 0.008 0.000 1.382 99 A HN 1.434 nan 8.150 nan 0.000 0.545 100 A N 0.517 123.341 122.820 0.006 0.000 2.448 100 A HA 0.575 4.895 4.320 0.000 0.000 0.239 100 A C -2.012 175.574 177.584 0.003 0.000 1.080 100 A CA -0.349 51.690 52.037 0.003 0.000 0.779 100 A CB -1.104 17.898 19.000 0.003 0.000 1.026 100 A HN 0.543 nan 8.150 nan 0.000 0.499 104 V N 1.970 121.912 119.914 0.047 0.000 2.482 104 V HA 0.481 4.601 4.120 0.000 0.000 0.295 104 V C 0.058 176.172 176.094 0.032 0.000 1.026 104 V CA -0.755 61.576 62.300 0.051 0.000 0.856 104 V CB 1.979 33.840 31.823 0.064 0.000 1.001 104 V HN 0.385 nan 8.190 nan 0.000 0.424 105 R N 3.616 124.107 120.500 -0.016 0.000 2.312 105 R HA 0.538 4.878 4.340 0.000 0.000 0.311 105 R C -0.503 175.729 176.300 -0.113 0.000 1.004 105 R CA -0.376 55.640 56.100 -0.140 0.000 0.902 105 R CB 1.278 31.445 30.300 -0.222 0.000 1.073 105 R HN 0.815 nan 8.270 nan 0.000 0.457 106 Q N 4.271 123.963 119.800 -0.181 0.000 2.333 106 Q HA 0.197 4.537 4.340 0.000 0.000 0.267 106 Q C -1.598 174.280 176.000 -0.203 0.000 1.012 106 Q CA -0.766 54.998 55.803 -0.066 0.000 0.824 106 Q CB 1.154 29.934 28.738 0.070 0.000 1.290 106 Q HN 0.580 nan 8.270 nan 0.000 0.449 107 W N 3.178 124.508 121.300 0.051 0.000 2.322 107 W HA 0.406 5.066 4.660 0.000 0.000 0.307 107 W C -0.161 176.376 176.519 0.031 0.000 1.220 107 W CA -0.290 57.074 57.345 0.032 0.000 1.210 107 W CB 0.990 30.472 29.460 0.036 0.000 1.223 107 W HN 0.340 nan 8.180 nan 0.000 0.511 119 V N 3.902 123.836 119.914 0.034 0.000 2.585 119 V HA 0.448 4.568 4.120 0.000 0.000 0.296 119 V C 0.422 176.585 176.094 0.115 0.000 1.035 119 V CA 0.093 62.441 62.300 0.080 0.000 1.084 119 V CB 0.968 32.789 31.823 -0.004 0.000 0.953 119 V HN 0.230 nan 8.190 nan 0.000 0.483 120 V N 9.951 129.988 119.914 0.204 0.000 2.521 120 V HA 0.203 4.323 4.120 0.000 0.000 0.286 120 V C -1.893 174.246 176.094 0.075 0.000 1.034 120 V CA -1.121 61.214 62.300 0.058 0.000 1.045 120 V CB 0.710 32.454 31.823 -0.132 0.000 0.974 120 V HN 0.891 nan 8.190 nan 0.000 0.480 121 P HA 0.224 nan 4.420 nan 0.000 0.268 121 P C -2.562 174.731 177.300 -0.012 0.000 1.205 121 P CA -1.211 61.892 63.100 0.005 0.000 0.771 121 P CB -0.118 31.576 31.700 -0.008 0.000 0.858 122 P HA -0.030 nan 4.420 nan 0.000 0.269 122 P C 0.082 177.354 177.300 -0.046 0.000 1.217 122 P CA 0.688 63.776 63.100 -0.021 0.000 0.783 122 P CB 0.111 31.811 31.700 -0.000 0.000 0.898 123 E N -2.545 117.607 120.200 -0.081 0.000 3.413 123 E HA -0.130 4.220 4.350 0.000 0.000 0.300 123 E C -0.610 175.930 176.600 -0.100 0.000 0.891 123 E CA 0.982 57.325 56.400 -0.096 0.000 1.050 123 E CB -2.688 26.983 29.700 -0.050 0.000 1.534 123 E HN 0.447 nan 8.360 nan 0.000 0.436 124 T N 0.803 115.281 114.554 -0.126 0.000 2.794 124 T HA 0.476 4.827 4.350 0.000 0.000 0.280 124 T C 0.008 174.604 174.700 -0.173 0.000 0.987 124 T CA -0.405 61.636 62.100 -0.098 0.000 0.993 124 T CB 0.684 69.499 68.868 -0.087 0.000 0.939 124 T HN -0.006 nan 8.240 nan 0.000 0.449 125 Y N 2.554 122.776 120.300 -0.130 0.000 2.377 125 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 125 Y C 0.659 176.479 175.900 -0.132 0.000 1.108 125 Y CA -0.110 57.904 58.100 -0.142 0.000 1.308 125 Y CB 0.644 39.000 38.460 -0.173 0.000 1.216 125 Y HN 0.458 nan 8.280 nan 0.000 0.518 126 V N 1.329 121.231 119.914 -0.019 0.000 3.040 126 V HA 0.598 4.718 4.120 0.000 0.000 0.312 126 V C -1.042 175.010 176.094 -0.069 0.000 1.115 126 V CA -1.543 60.710 62.300 -0.078 0.000 0.998 126 V CB 2.020 33.723 31.823 -0.200 0.000 1.042 126 V HN 0.652 nan 8.190 nan 0.000 0.433 127 K N 1.662 122.008 120.400 -0.091 0.000 2.159 127 K HA 0.774 5.094 4.320 0.000 0.000 0.266 127 K C -1.538 174.969 176.600 -0.155 0.000 0.975 127 K CA -0.587 55.621 56.287 -0.131 0.000 0.865 127 K CB 1.964 34.399 32.500 -0.107 0.000 1.087 127 K HN 0.718 nan 8.250 nan 0.000 0.446 128 V N 2.795 122.603 119.914 -0.177 0.000 2.495 128 V HA 0.557 4.677 4.120 0.000 0.000 0.298 128 V C -0.561 175.387 176.094 -0.244 0.000 1.031 128 V CA -0.916 61.266 62.300 -0.197 0.000 0.871 128 V CB 1.393 33.120 31.823 -0.160 0.000 0.988 128 V HN 0.916 nan 8.190 nan 0.000 0.432 129 A N 3.445 126.023 122.820 -0.403 0.000 2.303 129 A HA 0.997 5.317 4.320 0.000 0.000 0.320 129 A C 0.222 177.241 177.584 -0.942 0.000 1.192 129 A CA 0.210 51.862 52.037 -0.642 0.000 0.821 129 A CB 1.331 19.840 19.000 -0.818 0.000 1.188 129 A HN 1.311 nan 8.150 nan 0.000 0.492 130 G N 0.628 109.125 108.800 -0.506 0.000 2.554 130 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 130 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 130 G C -1.769 173.089 174.900 -0.070 0.000 1.320 130 G CA -0.679 44.328 45.100 -0.155 0.000 0.800 130 G HN 0.822 nan 8.290 nan 0.000 0.481 131 H N -1.063 118.122 119.070 0.192 0.000 2.524 131 H HA 0.599 5.155 4.556 0.000 0.000 0.353 131 H C -0.319 175.052 175.328 0.071 0.000 1.136 131 H CA -0.566 55.575 56.048 0.155 0.000 1.193 131 H CB 2.178 32.050 29.762 0.184 0.000 1.558 131 H HN 0.451 nan 8.280 nan 0.000 0.515 132 L N 3.214 124.491 121.223 0.089 0.000 2.416 132 L HA 0.332 4.672 4.340 0.000 0.000 0.272 132 L C -0.488 176.366 176.870 -0.027 0.000 1.161 132 L CA 0.125 54.890 54.840 -0.125 0.000 0.845 132 L CB -0.055 41.729 42.059 -0.459 0.000 1.119 132 L HN 0.585 nan 8.230 nan 0.000 0.464 133 R N 2.774 123.284 120.500 0.016 0.000 2.836 133 R HA 0.660 5.000 4.340 0.000 0.000 0.269 133 R C -1.313 175.150 176.300 0.272 0.000 1.010 133 R CA -0.882 55.364 56.100 0.243 0.000 0.930 133 R CB 1.668 32.098 30.300 0.215 0.000 1.218 133 R HN 0.636 nan 8.270 nan 0.000 0.473 134 S N 0.347 116.286 115.700 0.398 0.000 2.556 134 S HA 0.772 5.242 4.470 0.000 0.000 0.271 134 S C -1.962 172.846 174.600 0.347 0.000 1.135 134 S CA -0.575 57.833 58.200 0.347 0.000 0.858 134 S CB 1.077 64.530 63.200 0.422 0.000 1.114 134 S HN 0.419 nan 8.310 nan 0.000 0.468 135 F N 3.636 123.654 119.950 0.113 0.000 2.630 135 F HA 0.401 4.928 4.527 0.000 0.000 0.325 135 F C -0.294 175.544 175.800 0.063 0.000 1.184 135 F CA -0.355 57.694 58.000 0.081 0.000 1.011 135 F CB 1.373 40.418 39.000 0.074 0.000 1.268 135 F HN 0.638 nan 8.300 nan 0.000 0.480 136 Q N 4.331 123.780 119.800 -0.584 0.000 2.453 136 Q HA -0.327 4.013 4.340 0.000 0.000 0.294 136 Q C 0.325 176.240 176.000 -0.141 0.000 1.295 136 Q CA 1.425 56.975 55.803 -0.422 0.000 0.853 136 Q CB -1.748 26.691 28.738 -0.499 0.000 1.193 136 Q HN 1.004 nan 8.270 nan 0.000 0.461 137 N N -1.043 117.625 118.700 -0.055 0.000 2.828 137 N HA -0.212 4.528 4.740 0.000 0.000 0.248 137 N C -0.223 175.318 175.510 0.052 0.000 1.044 137 N CA 1.879 54.939 53.050 0.017 0.000 0.851 137 N CB -0.355 38.130 38.487 -0.003 0.000 1.136 137 N HN 0.551 nan 8.380 nan 0.000 0.572 138 K N 1.366 121.810 120.400 0.073 0.000 2.263 138 K HA 0.284 4.604 4.320 0.000 0.000 0.272 138 K C -0.571 176.103 176.600 0.124 0.000 1.033 138 K CA -0.602 55.741 56.287 0.092 0.000 0.884 138 K CB 0.679 33.238 32.500 0.098 0.000 1.107 138 K HN 0.012 nan 8.250 nan 0.000 0.460 139 K N 1.825 122.282 120.400 0.095 0.000 2.237 139 K HA 0.174 4.494 4.320 0.000 0.000 0.270 139 K C -0.485 176.150 176.600 0.058 0.000 1.015 139 K CA -0.136 56.196 56.287 0.075 0.000 0.949 139 K CB 1.240 33.754 32.500 0.024 0.000 0.976 139 K HN 0.862 nan 8.250 nan 0.000 0.472 140 S N 1.287 117.016 115.700 0.049 0.000 2.643 140 S HA 0.565 5.035 4.470 0.000 0.000 0.270 140 S C -1.627 172.993 174.600 0.033 0.000 1.166 140 S CA -1.057 57.169 58.200 0.043 0.000 0.815 140 S CB 0.744 63.982 63.200 0.064 0.000 1.139 140 S HN 0.208 nan 8.310 nan 0.000 0.472 141 L N 0.976 122.222 121.223 0.038 0.000 2.334 141 L HA 0.728 5.068 4.340 0.000 0.000 0.273 141 L C -0.834 176.091 176.870 0.091 0.000 1.013 141 L CA -0.600 54.271 54.840 0.052 0.000 0.816 141 L CB 1.974 44.045 42.059 0.020 0.000 1.278 141 L HN 0.703 nan 8.230 nan 0.000 0.431 142 V N 2.578 122.583 119.914 0.152 0.000 2.334 142 V HA 0.705 4.825 4.120 0.000 0.000 0.281 142 V C 0.111 176.337 176.094 0.220 0.000 1.016 142 V CA -0.813 61.611 62.300 0.207 0.000 0.832 142 V CB 1.273 33.270 31.823 0.291 0.000 0.999 142 V HN 0.842 nan 8.190 nan 0.000 0.439 143 A N 4.533 127.442 122.820 0.148 0.000 2.301 143 A HA 0.683 5.003 4.320 0.000 0.000 0.298 143 A C 0.358 178.038 177.584 0.160 0.000 1.185 143 A CA -0.405 51.663 52.037 0.051 0.000 0.830 143 A CB 0.275 19.265 19.000 -0.016 0.000 1.112 143 A HN 0.947 nan 8.150 nan 0.000 0.508 144 F N 0.275 120.302 119.950 0.128 0.000 2.714 144 F HA 0.420 4.947 4.527 0.000 0.000 0.294 144 F C 0.394 176.244 175.800 0.082 0.000 1.120 144 F CA -0.169 57.904 58.000 0.122 0.000 1.398 144 F CB 0.099 39.178 39.000 0.131 0.000 1.120 144 F HN 0.308 nan 8.300 nan 0.000 0.589 145 K N 1.721 121.950 120.400 -0.285 0.000 2.482 145 K HA 0.597 4.917 4.320 0.000 0.000 0.251 145 K C -0.992 175.509 176.600 -0.165 0.000 0.936 145 K CA -0.504 55.690 56.287 -0.154 0.000 0.791 145 K CB 2.974 35.372 32.500 -0.171 0.000 1.213 145 K HN 0.020 nan 8.250 nan 0.000 0.428 149 L N 1.709 122.932 121.223 0.001 0.000 2.319 149 L HA 0.280 4.620 4.340 0.000 0.000 0.280 149 L C 1.659 178.531 176.870 0.003 0.000 1.099 149 L CA -0.186 54.660 54.840 0.010 0.000 0.828 149 L CB 1.097 43.172 42.059 0.028 0.000 1.150 149 L HN 0.641 nan 8.230 nan 0.000 0.442 150 E N 1.220 121.421 120.200 0.002 0.000 2.122 150 E HA -0.107 4.243 4.350 0.000 0.000 0.190 150 E C 0.249 176.849 176.600 -0.001 0.000 0.977 150 E CA 0.528 56.928 56.400 -0.000 0.000 0.820 150 E CB 0.528 30.229 29.700 0.001 0.000 0.770 150 E HN 0.715 nan 8.360 nan 0.000 0.462 154 E N 0.841 121.073 120.200 0.054 0.000 2.153 154 E HA -0.104 4.246 4.350 0.000 0.000 0.194 154 E C 1.571 178.221 176.600 0.085 0.000 0.988 154 E CA 1.093 57.526 56.400 0.055 0.000 0.811 154 E CB -0.157 29.573 29.700 0.050 0.000 0.746 154 E HN 0.342 nan 8.360 nan 0.000 0.466 155 F N 1.960 121.881 119.950 -0.049 0.000 2.102 155 F HA -0.176 4.351 4.527 0.000 0.000 0.298 155 F C 2.177 177.975 175.800 -0.002 0.000 1.105 155 F CA 1.727 59.694 58.000 -0.055 0.000 1.239 155 F CB -0.672 38.198 39.000 -0.217 0.000 0.991 155 F HN -0.185 nan 8.300 nan 0.000 0.474 156 T N 0.031 114.275 114.554 -0.516 0.000 2.684 156 T HA -0.194 4.156 4.350 0.000 0.000 0.267 156 T C 1.855 176.386 174.700 -0.281 0.000 1.036 156 T CA 2.227 64.010 62.100 -0.527 0.000 1.148 156 T CB -0.873 67.858 68.868 -0.230 0.000 0.863 156 T HN 0.368 nan 8.240 nan 0.000 0.436 157 T N 0.688 115.161 114.554 -0.135 0.000 2.699 157 T HA -0.195 4.155 4.350 0.000 0.000 0.268 157 T C 1.783 176.449 174.700 -0.056 0.000 1.036 157 T CA 1.828 63.885 62.100 -0.072 0.000 1.147 157 T CB -0.483 68.373 68.868 -0.021 0.000 0.862 157 T HN 0.584 nan 8.240 nan 0.000 0.446 158 H N 0.842 119.839 119.070 -0.120 0.000 2.352 158 H HA 0.029 4.585 4.556 0.000 0.000 0.299 158 H C 2.012 177.279 175.328 -0.103 0.000 1.097 158 H CA 1.382 57.380 56.048 -0.082 0.000 1.311 158 H CB -0.508 29.229 29.762 -0.042 0.000 1.377 158 H HN 0.347 nan 8.280 nan 0.000 0.504 159 I N -0.026 120.427 120.570 -0.195 0.000 2.151 159 I HA -0.315 3.855 4.170 0.000 0.000 0.243 159 I C 2.197 178.196 176.117 -0.196 0.000 1.080 159 I CA 1.361 62.529 61.300 -0.219 0.000 1.339 159 I CB -0.292 37.561 38.000 -0.245 0.000 1.039 159 I HN 0.302 nan 8.210 nan 0.000 0.409 160 L N 0.036 121.160 121.223 -0.165 0.000 2.093 160 L HA -0.184 4.156 4.340 0.000 0.000 0.208 160 L C 2.453 179.253 176.870 -0.117 0.000 1.085 160 L CA 1.386 56.154 54.840 -0.120 0.000 0.755 160 L CB -0.660 41.342 42.059 -0.095 0.000 0.904 160 L HN 0.276 nan 8.230 nan 0.000 0.435 161 E N -0.193 119.919 120.200 -0.146 0.000 2.106 161 E HA -0.169 4.181 4.350 0.000 0.000 0.192 161 E C 2.316 178.830 176.600 -0.144 0.000 0.984 161 E CA 1.054 57.374 56.400 -0.133 0.000 0.806 161 E CB -0.066 29.563 29.700 -0.119 0.000 0.750 161 E HN 0.227 nan 8.360 nan 0.000 0.458 162 V N 1.562 121.329 119.914 -0.246 0.000 2.255 162 V HA -0.286 3.834 4.120 0.000 0.000 0.247 162 V C 2.243 178.343 176.094 0.011 0.000 1.051 162 V CA 1.693 63.916 62.300 -0.129 0.000 1.018 162 V CB -0.372 31.302 31.823 -0.248 0.000 0.641 162 V HN 0.273 nan 8.190 nan 0.000 0.445 163 I N 0.051 120.586 120.570 -0.058 0.000 2.202 163 I HA -0.247 3.923 4.170 0.000 0.000 0.242 163 I C 2.511 178.632 176.117 0.006 0.000 1.091 163 I CA 1.782 63.068 61.300 -0.024 0.000 1.368 163 I CB -0.563 37.406 38.000 -0.051 0.000 1.058 163 I HN 0.424 nan 8.210 nan 0.000 0.410 164 N N 1.243 119.930 118.700 -0.022 0.000 2.120 164 N HA -0.182 4.558 4.740 0.000 0.000 0.188 164 N C 1.961 177.457 175.510 -0.024 0.000 1.024 164 N CA 1.595 54.630 53.050 -0.025 0.000 0.852 164 N CB 0.086 38.548 38.487 -0.042 0.000 1.003 164 N HN 0.328 nan 8.380 nan 0.000 0.424 165 A N 1.618 124.419 122.820 -0.030 0.000 1.908 165 A HA -0.110 4.210 4.320 0.000 0.000 0.218 165 A C 1.207 178.712 177.584 -0.131 0.000 1.181 165 A CA 0.974 52.957 52.037 -0.091 0.000 0.627 165 A CB -0.664 18.263 19.000 -0.122 0.000 0.818 165 A HN 0.435 nan 8.150 nan 0.000 0.445 169 L N 1.752 122.942 121.223 -0.056 0.000 2.217 169 L HA -0.048 4.292 4.340 0.000 0.000 0.211 169 L C 2.583 179.444 176.870 -0.015 0.000 1.107 169 L CA 1.939 56.747 54.840 -0.054 0.000 0.783 169 L CB -0.512 41.477 42.059 -0.117 0.000 0.919 169 L HN 0.622 nan 8.230 nan 0.000 0.442 170 S N -0.189 115.513 115.700 0.003 0.000 2.447 170 S HA -0.156 4.314 4.470 0.000 0.000 0.233 170 S C 1.850 176.457 174.600 0.012 0.000 1.006 170 S CA 0.767 58.979 58.200 0.021 0.000 0.957 170 S CB -0.123 63.096 63.200 0.033 0.000 0.773 170 S HN 0.422 nan 8.310 nan 0.000 0.507 171 K N 1.050 121.452 120.400 0.004 0.000 2.262 171 K HA 0.366 4.686 4.320 0.000 0.000 0.200 171 K C 1.153 177.755 176.600 0.003 0.000 1.049 171 K CA 0.550 56.839 56.287 0.003 0.000 0.979 171 K CB -0.058 32.442 32.500 -0.000 0.000 0.773 171 K HN 0.498 nan 8.250 nan 0.000 0.474 172 A N 0.000 122.820 122.820 0.001 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 52.038 52.037 0.002 0.000 0.836 172 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486