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_B DATA FIRST_RESID 45 DATA SEQUENCE HIVPCTISQL LSATLVDEVF RIGNVEISQV TIVGIIRHAE KAPTNIVYKI DATA SEQUENCE DDXTAAPXDV RQWVXXXXXX XXXTVVPPET YVKVAGHLRS FQNKKSLVAF DATA SEQUENCE KIXPLEDXNE FTTHILEVIN AHXVLSK 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 0.000 175.342 175.328 0.023 0.000 0.993 45 H CA 0.000 56.061 56.048 0.022 0.000 1.023 45 H CB 0.000 29.768 29.762 0.010 0.000 1.292 46 I N 1.941 122.626 120.570 0.192 0.000 2.472 46 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 46 I C -0.835 175.332 176.117 0.083 0.000 1.016 46 I CA -0.501 60.865 61.300 0.111 0.000 1.348 46 I CB 0.405 38.473 38.000 0.113 0.000 1.417 46 I HN 0.225 nan 8.210 nan 0.000 0.521 47 V N 8.822 128.765 119.914 0.049 0.000 2.448 47 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 47 V C -2.297 173.836 176.094 0.066 0.000 1.025 47 V CA -1.779 60.531 62.300 0.016 0.000 0.859 47 V CB 1.406 33.206 31.823 -0.038 0.000 0.988 47 V HN 0.653 nan 8.190 nan 0.000 0.431 48 P HA 0.346 nan 4.420 nan 0.000 0.271 48 P C -0.744 176.661 177.300 0.174 0.000 1.220 48 P CA -0.079 63.094 63.100 0.122 0.000 0.768 48 P CB 0.538 32.204 31.700 -0.058 0.000 0.848 49 C N 1.503 120.925 119.300 0.203 0.000 3.154 49 C HA 0.709 5.168 4.460 -0.000 0.000 0.312 49 C C 0.368 175.434 174.990 0.126 0.000 1.349 49 C CA -0.268 58.835 59.018 0.142 0.000 1.518 49 C CB 2.024 29.843 27.740 0.131 0.000 1.934 49 C HN 0.617 nan 8.230 nan 0.000 0.462 50 T N -1.389 113.175 114.554 0.018 0.000 2.934 50 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 50 T C 1.011 175.722 174.700 0.019 0.000 1.005 50 T CA -0.522 61.602 62.100 0.040 0.000 1.041 50 T CB 0.569 69.431 68.868 -0.011 0.000 1.042 50 T HN 0.491 nan 8.240 nan 0.000 0.505 51 I N 1.426 122.011 120.570 0.024 0.000 2.208 51 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 51 I C 2.975 179.088 176.117 -0.006 0.000 1.097 51 I CA 1.767 63.069 61.300 0.005 0.000 1.363 51 I CB -0.512 37.491 38.000 0.005 0.000 1.051 51 I HN 0.911 nan 8.210 nan 0.000 0.413 52 S N 0.417 116.113 115.700 -0.007 0.000 2.387 52 S HA -0.303 4.167 4.470 -0.000 0.000 0.230 52 S C 1.919 176.505 174.600 -0.024 0.000 1.035 52 S CA 1.344 59.536 58.200 -0.014 0.000 1.014 52 S CB -0.589 62.602 63.200 -0.016 0.000 0.836 52 S HN 0.520 nan 8.310 nan 0.000 0.466 53 Q N 0.852 120.627 119.800 -0.042 0.000 2.046 53 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 53 Q C 2.381 178.368 176.000 -0.021 0.000 0.975 53 Q CA 1.595 57.368 55.803 -0.051 0.000 0.836 53 Q CB -0.434 28.235 28.738 -0.114 0.000 0.896 53 Q HN 0.571 nan 8.270 nan 0.000 0.428 54 L N 0.294 121.502 121.223 -0.024 0.000 2.017 54 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 54 L C 2.317 179.161 176.870 -0.044 0.000 1.073 54 L CA 1.036 55.848 54.840 -0.048 0.000 0.745 54 L CB -0.564 41.460 42.059 -0.057 0.000 0.894 54 L HN 0.272 nan 8.230 nan 0.000 0.432 55 L N -0.082 121.128 121.223 -0.022 0.000 2.187 55 L HA -0.213 4.126 4.340 -0.000 0.000 0.213 55 L C 2.750 179.627 176.870 0.011 0.000 1.100 55 L CA 1.557 56.395 54.840 -0.004 0.000 0.765 55 L CB -0.538 41.522 42.059 0.001 0.000 0.904 55 L HN 0.438 nan 8.230 nan 0.000 0.437 56 S N -0.517 115.189 115.700 0.010 0.000 2.501 56 S HA 0.164 4.634 4.470 -0.000 0.000 0.220 56 S C 1.161 175.790 174.600 0.048 0.000 0.997 56 S CA 0.061 58.276 58.200 0.024 0.000 0.919 56 S CB -0.186 63.022 63.200 0.014 0.000 0.778 56 S HN 0.228 nan 8.310 nan 0.000 0.523 57 A N 2.662 125.513 122.820 0.051 0.000 2.561 57 A HA 0.445 4.765 4.320 -0.000 0.000 0.234 57 A C 0.779 178.465 177.584 0.171 0.000 1.055 57 A CA 0.362 52.462 52.037 0.105 0.000 0.756 57 A CB -0.315 18.724 19.000 0.064 0.000 0.986 57 A HN 0.671 nan 8.150 nan 0.000 0.505 58 T N 0.309 114.971 114.554 0.180 0.000 2.907 58 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 58 T C -0.440 174.376 174.700 0.193 0.000 1.004 58 T CA -0.682 61.513 62.100 0.157 0.000 1.063 58 T CB 1.121 70.043 68.868 0.090 0.000 0.992 58 T HN 0.690 nan 8.240 nan 0.000 0.483 59 L N 3.069 124.350 121.223 0.096 0.000 2.325 59 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 59 L C -1.236 175.586 176.870 -0.079 0.000 1.004 59 L CA -0.739 54.045 54.840 -0.092 0.000 0.823 59 L CB 1.456 43.404 42.059 -0.184 0.000 1.236 59 L HN 0.701 nan 8.230 nan 0.000 0.415 60 V N 4.857 124.711 119.914 -0.100 0.000 2.610 60 V HA 0.375 4.495 4.120 -0.000 0.000 0.288 60 V C -0.844 175.208 176.094 -0.070 0.000 1.055 60 V CA -0.556 61.708 62.300 -0.061 0.000 0.902 60 V CB 1.493 33.302 31.823 -0.024 0.000 1.030 60 V HN 0.781 nan 8.190 nan 0.000 0.448 61 D N 2.904 123.261 120.400 -0.071 0.000 3.099 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.213 61 D C 0.721 176.971 176.300 -0.083 0.000 1.121 61 D CA 1.307 55.272 54.000 -0.060 0.000 0.951 61 D CB -0.776 40.001 40.800 -0.039 0.000 1.102 61 D HN 0.854 nan 8.370 nan 0.000 0.423 62 E N -2.925 117.191 120.200 -0.140 0.000 3.413 62 E HA -0.194 4.156 4.350 -0.000 0.000 0.300 62 E C 0.040 176.519 176.600 -0.202 0.000 0.891 62 E CA 1.121 57.402 56.400 -0.198 0.000 1.050 62 E CB -1.929 27.701 29.700 -0.116 0.000 1.534 62 E HN 0.642 nan 8.360 nan 0.000 0.436 63 V N -2.064 117.753 119.914 -0.162 0.000 2.398 63 V HA 0.681 4.801 4.120 -0.000 0.000 0.286 63 V C 0.432 176.461 176.094 -0.109 0.000 1.026 63 V CA -0.841 61.403 62.300 -0.093 0.000 0.868 63 V CB 1.086 32.905 31.823 -0.007 0.000 0.982 63 V HN 0.058 nan 8.190 nan 0.000 0.443 64 F N 4.071 124.053 119.950 0.053 0.000 2.412 64 F HA 0.669 5.196 4.527 -0.000 0.000 0.348 64 F C 1.058 176.889 175.800 0.053 0.000 1.102 64 F CA -0.249 57.784 58.000 0.055 0.000 1.196 64 F CB 1.147 40.189 39.000 0.069 0.000 1.144 64 F HN 0.472 nan 8.300 nan 0.000 0.541 65 R N 4.299 124.954 120.500 0.259 0.000 2.574 65 R HA 0.497 4.837 4.340 -0.000 0.000 0.288 65 R C -1.433 174.951 176.300 0.141 0.000 1.004 65 R CA -0.852 55.344 56.100 0.161 0.000 0.895 65 R CB 2.375 32.739 30.300 0.107 0.000 1.191 65 R HN 0.600 nan 8.270 nan 0.000 0.444 66 I N 3.159 123.806 120.570 0.128 0.000 2.337 66 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 66 I C 1.051 177.234 176.117 0.109 0.000 1.041 66 I CA 0.228 61.598 61.300 0.117 0.000 1.199 66 I CB 1.110 39.201 38.000 0.152 0.000 1.370 66 I HN 0.974 nan 8.210 nan 0.000 0.470 67 G N 5.906 114.754 108.800 0.080 0.000 2.556 67 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.283 67 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.283 67 G C 0.598 175.536 174.900 0.063 0.000 1.177 67 G CA 0.333 45.473 45.100 0.066 0.000 0.978 67 G HN 0.566 nan 8.290 nan 0.000 0.554 68 N N 0.139 118.872 118.700 0.056 0.000 2.336 68 N HA 0.252 4.992 4.740 -0.000 0.000 0.189 68 N C 0.631 176.170 175.510 0.048 0.000 1.113 68 N CA 0.677 53.755 53.050 0.046 0.000 0.858 68 N CB 0.238 38.745 38.487 0.034 0.000 0.970 68 N HN 0.486 nan 8.380 nan 0.000 0.471 69 V N 1.670 121.620 119.914 0.060 0.000 2.405 69 V HA 0.091 4.211 4.120 -0.000 0.000 0.264 69 V C 0.641 176.775 176.094 0.067 0.000 1.048 69 V CA -0.747 61.581 62.300 0.046 0.000 0.966 69 V CB 0.708 32.549 31.823 0.030 0.000 1.015 69 V HN 0.170 nan 8.190 nan 0.000 0.477 70 E N 5.183 125.420 120.200 0.061 0.000 2.344 70 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 70 E C -0.754 175.901 176.600 0.092 0.000 1.021 70 E CA -0.432 56.020 56.400 0.086 0.000 0.887 70 E CB 0.856 30.598 29.700 0.071 0.000 0.997 70 E HN 0.709 nan 8.360 nan 0.000 0.429 71 I N 1.193 121.845 120.570 0.137 0.000 2.802 71 I HA 0.412 4.582 4.170 -0.000 0.000 0.298 71 I C 0.017 176.244 176.117 0.183 0.000 1.176 71 I CA -0.380 60.994 61.300 0.125 0.000 1.025 71 I CB 2.177 40.233 38.000 0.094 0.000 1.243 71 I HN 0.485 nan 8.210 nan 0.000 0.424 72 S N 2.032 117.827 115.700 0.158 0.000 3.984 72 S HA 0.274 4.743 4.470 -0.000 0.000 0.221 72 S C 0.364 175.043 174.600 0.130 0.000 1.149 72 S CA -0.170 58.167 58.200 0.228 0.000 0.950 72 S CB -0.369 62.998 63.200 0.278 0.000 1.216 72 S HN 0.781 nan 8.310 nan 0.000 0.547 73 Q N 1.936 121.756 119.800 0.033 0.000 2.279 73 Q HA 0.560 4.900 4.340 -0.000 0.000 0.256 73 Q C -0.869 175.091 176.000 -0.066 0.000 0.937 73 Q CA -0.358 55.328 55.803 -0.195 0.000 0.933 73 Q CB 1.395 30.040 28.738 -0.155 0.000 1.189 73 Q HN 0.590 nan 8.270 nan 0.000 0.417 74 V N -0.000 119.860 119.914 -0.089 0.000 3.130 74 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 74 V C -0.730 175.344 176.094 -0.034 0.000 1.158 74 V CA -0.775 61.512 62.300 -0.021 0.000 1.029 74 V CB 2.048 33.870 31.823 -0.003 0.000 1.057 74 V HN 0.668 nan 8.190 nan 0.000 0.436 75 T N 2.128 116.701 114.554 0.032 0.000 2.893 75 T HA 0.825 5.175 4.350 -0.000 0.000 0.291 75 T C -0.793 173.956 174.700 0.082 0.000 1.028 75 T CA -0.303 61.806 62.100 0.015 0.000 0.995 75 T CB 1.159 70.058 68.868 0.051 0.000 1.051 75 T HN 1.330 nan 8.240 nan 0.000 0.470 76 I N 0.522 121.041 120.570 -0.084 0.000 3.074 76 I HA 0.901 5.071 4.170 -0.000 0.000 0.310 76 I C -1.582 174.296 176.117 -0.400 0.000 1.153 76 I CA -1.259 59.950 61.300 -0.152 0.000 0.993 76 I CB 2.383 40.357 38.000 -0.043 0.000 1.237 76 I HN 0.328 nan 8.210 nan 0.000 0.443 77 V N 2.380 122.028 119.914 -0.444 0.000 2.531 77 V HA 0.943 5.063 4.120 -0.000 0.000 0.301 77 V C 0.241 176.358 176.094 0.039 0.000 1.034 77 V CA -0.005 62.161 62.300 -0.223 0.000 0.865 77 V CB 1.202 32.876 31.823 -0.249 0.000 0.995 77 V HN 1.160 nan 8.190 nan 0.000 0.424 78 G N 3.227 112.038 108.800 0.020 0.000 2.608 78 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 78 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 78 G C -1.901 172.742 174.900 -0.429 0.000 1.425 78 G CA -0.642 44.393 45.100 -0.107 0.000 0.787 78 G HN 0.727 nan 8.290 nan 0.000 0.484 79 I N 0.731 120.896 120.570 -0.675 0.000 2.392 79 I HA 0.459 4.628 4.170 -0.000 0.000 0.295 79 I C -0.214 175.691 176.117 -0.353 0.000 0.985 79 I CA -1.255 59.594 61.300 -0.751 0.000 1.221 79 I CB 0.901 38.267 38.000 -1.056 0.000 1.366 79 I HN 0.233 nan 8.210 nan 0.000 0.467 80 I N 8.299 128.710 120.570 -0.265 0.000 2.505 80 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 80 I C 1.097 177.166 176.117 -0.080 0.000 1.104 80 I CA 0.057 61.275 61.300 -0.137 0.000 1.387 80 I CB 0.410 38.348 38.000 -0.103 0.000 1.404 80 I HN 0.726 nan 8.210 nan 0.000 0.528 81 R N 3.566 124.048 120.500 -0.030 0.000 2.105 81 R HA 0.061 4.400 4.340 -0.000 0.000 0.214 81 R C 0.302 176.660 176.300 0.097 0.000 1.091 81 R CA 0.776 56.881 56.100 0.008 0.000 1.007 81 R CB -0.274 30.029 30.300 0.005 0.000 0.912 81 R HN 0.643 nan 8.270 nan 0.000 0.450 82 H N -0.823 118.244 119.070 -0.005 0.000 2.856 82 H HA 0.600 5.155 4.556 -0.001 0.000 0.355 82 H C -1.756 173.582 175.328 0.016 0.000 1.079 82 H CA -0.717 55.327 56.048 -0.005 0.000 1.240 82 H CB 1.594 31.341 29.762 -0.024 0.000 1.701 82 H HN 0.147 nan 8.280 nan 0.000 0.527 83 A N 4.229 126.723 122.820 -0.543 0.000 2.318 83 A HA 0.426 4.746 4.320 -0.000 0.000 0.317 83 A C -0.594 176.559 177.584 -0.719 0.000 1.159 83 A CA -0.705 51.024 52.037 -0.514 0.000 0.799 83 A CB 0.684 19.567 19.000 -0.195 0.000 1.194 83 A HN 0.791 nan 8.150 nan 0.000 0.479 84 E N 2.655 122.484 120.200 -0.617 0.000 2.546 84 E HA 0.195 4.544 4.350 -0.000 0.000 0.227 84 E C -0.488 175.929 176.600 -0.306 0.000 1.009 84 E CA -0.365 55.795 56.400 -0.399 0.000 0.813 84 E CB 0.240 29.791 29.700 -0.247 0.000 1.269 84 E HN 0.565 nan 8.360 nan 0.000 0.432 85 K N 2.965 123.219 120.400 -0.243 0.000 2.228 85 K HA 0.290 4.610 4.320 -0.000 0.000 0.284 85 K C -0.586 175.939 176.600 -0.125 0.000 1.088 85 K CA -0.136 56.037 56.287 -0.189 0.000 0.941 85 K CB 0.420 32.835 32.500 -0.141 0.000 1.158 85 K HN 0.358 nan 8.250 nan 0.000 0.438 86 A N 5.341 128.086 122.820 -0.126 0.000 2.286 86 A HA 0.377 4.697 4.320 -0.000 0.000 0.286 86 A C -1.748 175.808 177.584 -0.045 0.000 1.097 86 A CA -1.646 50.346 52.037 -0.075 0.000 0.821 86 A CB 0.313 19.267 19.000 -0.077 0.000 1.076 86 A HN 0.669 nan 8.150 nan 0.000 0.490 87 P HA -0.089 nan 4.420 nan 0.000 0.217 87 P C 1.050 178.371 177.300 0.035 0.000 1.148 87 P CA 1.813 64.917 63.100 0.007 0.000 0.828 87 P CB 0.230 31.939 31.700 0.014 0.000 0.783 88 T N -2.155 112.435 114.554 0.060 0.000 3.022 88 T HA 0.118 4.467 4.350 -0.000 0.000 0.250 88 T C 0.378 175.181 174.700 0.173 0.000 1.060 88 T CA 0.066 62.260 62.100 0.157 0.000 1.013 88 T CB -0.283 68.726 68.868 0.236 0.000 0.982 88 T HN 0.282 nan 8.240 nan 0.000 0.508 89 N N 0.291 118.979 118.700 -0.019 0.000 3.355 89 N HA 0.241 4.981 4.740 -0.000 0.000 0.238 89 N C -1.957 173.415 175.510 -0.230 0.000 1.466 89 N CA -0.873 52.075 53.050 -0.169 0.000 0.882 89 N CB 0.305 38.468 38.487 -0.540 0.000 1.406 89 N HN -0.011 nan 8.380 nan 0.000 0.500 90 I N 0.290 120.688 120.570 -0.286 0.000 2.460 90 I HA 0.594 4.764 4.170 -0.000 0.000 0.298 90 I C -0.544 175.305 176.117 -0.447 0.000 0.989 90 I CA -1.224 59.843 61.300 -0.388 0.000 1.173 90 I CB 1.785 39.546 38.000 -0.398 0.000 1.338 90 I HN 0.263 nan 8.210 nan 0.000 0.456 91 V N 5.955 125.569 119.914 -0.500 0.000 2.638 91 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 91 V C -1.145 174.701 176.094 -0.413 0.000 1.052 91 V CA -0.707 61.374 62.300 -0.365 0.000 0.885 91 V CB 1.935 33.616 31.823 -0.236 0.000 0.999 91 V HN 0.434 nan 8.190 nan 0.000 0.424 92 Y N 2.600 122.824 120.300 -0.126 0.000 2.468 92 Y HA 0.612 5.162 4.550 -0.001 0.000 0.342 92 Y C 0.337 176.196 175.900 -0.067 0.000 1.021 92 Y CA -1.097 56.936 58.100 -0.112 0.000 1.079 92 Y CB 1.866 40.257 38.460 -0.116 0.000 1.226 92 Y HN 0.330 nan 8.280 nan 0.000 0.460 93 K N 4.146 124.622 120.400 0.126 0.000 2.281 93 K HA 0.458 4.778 4.320 -0.000 0.000 0.272 93 K C -1.038 175.582 176.600 0.033 0.000 1.048 93 K CA -0.141 56.192 56.287 0.076 0.000 0.898 93 K CB 0.788 33.347 32.500 0.098 0.000 1.128 93 K HN 0.634 nan 8.250 nan 0.000 0.460 94 I N 1.779 122.346 120.570 -0.005 0.000 2.378 94 I HA 0.159 4.328 4.170 -0.000 0.000 0.291 94 I C -0.168 175.912 176.117 -0.061 0.000 0.992 94 I CA -0.674 60.589 61.300 -0.061 0.000 1.154 94 I CB 1.655 39.602 38.000 -0.089 0.000 1.315 94 I HN 0.321 nan 8.210 nan 0.000 0.448 95 D N 5.755 126.099 120.400 -0.093 0.000 2.425 95 D HA 0.271 4.911 4.640 -0.000 0.000 0.240 95 D C -1.001 175.259 176.300 -0.067 0.000 1.080 95 D CA -0.358 53.599 54.000 -0.072 0.000 0.836 95 D CB 1.109 41.858 40.800 -0.084 0.000 1.125 95 D HN 0.528 nan 8.370 nan 0.000 0.525 99 A N 0.730 123.558 122.820 0.012 0.000 2.457 99 A HA 0.924 5.244 4.320 -0.000 0.000 0.305 99 A C -0.350 177.236 177.584 0.004 0.000 1.110 99 A CA -0.401 51.640 52.037 0.006 0.000 0.616 99 A CB 0.044 19.046 19.000 0.004 0.000 1.371 99 A HN 1.439 nan 8.150 nan 0.000 0.525 100 A N 0.494 123.315 122.820 0.002 0.000 2.448 100 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 100 A C -1.996 175.587 177.584 -0.003 0.000 1.080 100 A CA -0.382 51.654 52.037 -0.002 0.000 0.779 100 A CB -1.104 17.895 19.000 -0.001 0.000 1.026 100 A HN 0.556 nan 8.150 nan 0.000 0.499 104 V N 2.729 122.648 119.914 0.008 0.000 2.407 104 V HA 0.519 4.638 4.120 -0.000 0.000 0.291 104 V C 0.107 176.202 176.094 0.001 0.000 1.018 104 V CA -0.758 61.546 62.300 0.007 0.000 0.842 104 V CB 1.825 33.653 31.823 0.008 0.000 0.996 104 V HN 0.455 nan 8.190 nan 0.000 0.426 105 R N 3.796 124.257 120.500 -0.064 0.000 2.562 105 R HA 0.785 5.125 4.340 -0.000 0.000 0.298 105 R C -1.002 175.187 176.300 -0.185 0.000 0.961 105 R CA -0.834 55.153 56.100 -0.188 0.000 0.881 105 R CB 2.040 32.133 30.300 -0.345 0.000 1.159 105 R HN 0.614 nan 8.270 nan 0.000 0.450 106 Q N 2.613 122.280 119.800 -0.222 0.000 2.353 106 Q HA 0.265 4.605 4.340 -0.000 0.000 0.268 106 Q C -1.447 174.420 176.000 -0.221 0.000 1.045 106 Q CA -0.663 55.066 55.803 -0.124 0.000 0.811 106 Q CB 2.399 31.151 28.738 0.023 0.000 1.305 106 Q HN 0.557 nan 8.270 nan 0.000 0.447 107 W N 2.000 123.322 121.300 0.038 0.000 2.338 107 W HA 0.459 5.118 4.660 -0.000 0.000 0.307 107 W C 0.004 176.534 176.519 0.018 0.000 1.167 107 W CA -0.329 57.028 57.345 0.020 0.000 1.208 107 W CB 1.003 30.476 29.460 0.022 0.000 1.228 107 W HN 0.315 nan 8.180 nan 0.000 0.499 119 V N 4.598 124.537 119.914 0.043 0.000 2.599 119 V HA 0.471 4.591 4.120 -0.000 0.000 0.300 119 V C 0.155 176.322 176.094 0.121 0.000 1.034 119 V CA -0.225 62.127 62.300 0.087 0.000 1.115 119 V CB 0.534 32.343 31.823 -0.024 0.000 0.934 119 V HN 0.565 nan 8.190 nan 0.000 0.485 120 V N 9.718 129.771 119.914 0.232 0.000 2.555 120 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 120 V C -1.907 174.247 176.094 0.100 0.000 1.044 120 V CA -1.226 61.126 62.300 0.088 0.000 1.026 120 V CB 0.772 32.539 31.823 -0.094 0.000 0.981 120 V HN 0.876 nan 8.190 nan 0.000 0.480 121 P HA 0.264 nan 4.420 nan 0.000 0.271 121 P C -2.614 174.686 177.300 0.000 0.000 1.218 121 P CA -1.295 61.813 63.100 0.013 0.000 0.780 121 P CB -0.070 31.629 31.700 -0.002 0.000 0.901 122 P HA 0.039 nan 4.420 nan 0.000 0.272 122 P C -0.048 177.231 177.300 -0.035 0.000 1.230 122 P CA 0.515 63.607 63.100 -0.014 0.000 0.788 122 P CB 0.161 31.864 31.700 0.004 0.000 0.949 123 E N -2.443 117.717 120.200 -0.066 0.000 3.413 123 E HA -0.129 4.221 4.350 -0.000 0.000 0.300 123 E C -0.663 175.888 176.600 -0.082 0.000 0.891 123 E CA 0.961 57.313 56.400 -0.080 0.000 1.050 123 E CB -2.683 26.992 29.700 -0.041 0.000 1.534 123 E HN 0.430 nan 8.360 nan 0.000 0.436 124 T N 1.094 115.586 114.554 -0.103 0.000 2.749 124 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 124 T C 0.017 174.635 174.700 -0.136 0.000 0.970 124 T CA -0.374 61.679 62.100 -0.078 0.000 0.980 124 T CB 0.412 69.237 68.868 -0.070 0.000 0.924 124 T HN -0.001 nan 8.240 nan 0.000 0.456 125 Y N 3.050 123.279 120.300 -0.118 0.000 2.465 125 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 125 Y C 0.740 176.568 175.900 -0.120 0.000 1.102 125 Y CA -0.007 58.013 58.100 -0.133 0.000 1.358 125 Y CB 0.472 38.833 38.460 -0.164 0.000 1.213 125 Y HN 0.458 nan 8.280 nan 0.000 0.525 126 V N 1.560 121.467 119.914 -0.012 0.000 3.040 126 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 126 V C -1.001 175.052 176.094 -0.068 0.000 1.115 126 V CA -1.581 60.676 62.300 -0.072 0.000 0.998 126 V CB 1.993 33.705 31.823 -0.186 0.000 1.042 126 V HN 0.645 nan 8.190 nan 0.000 0.433 127 K N 1.922 122.270 120.400 -0.087 0.000 2.159 127 K HA 0.783 5.102 4.320 -0.000 0.000 0.266 127 K C -1.473 175.031 176.600 -0.161 0.000 0.975 127 K CA -0.569 55.644 56.287 -0.123 0.000 0.865 127 K CB 1.892 34.337 32.500 -0.091 0.000 1.087 127 K HN 0.733 nan 8.250 nan 0.000 0.446 128 V N 2.670 122.469 119.914 -0.190 0.000 2.540 128 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 128 V C -0.744 175.198 176.094 -0.252 0.000 1.035 128 V CA -0.926 61.243 62.300 -0.219 0.000 0.873 128 V CB 1.379 33.087 31.823 -0.193 0.000 0.992 128 V HN 0.938 nan 8.190 nan 0.000 0.428 129 A N 3.039 125.616 122.820 -0.405 0.000 2.371 129 A HA 1.045 5.365 4.320 -0.000 0.000 0.311 129 A C 0.136 177.197 177.584 -0.872 0.000 1.068 129 A CA 0.167 51.861 52.037 -0.572 0.000 0.744 129 A CB 1.818 20.434 19.000 -0.639 0.000 1.239 129 A HN 1.488 nan 8.150 nan 0.000 0.435 130 G N 0.471 108.973 108.800 -0.496 0.000 2.364 130 G HA2 0.518 4.478 3.960 -0.000 0.000 0.286 130 G HA3 0.518 4.478 3.960 -0.000 0.000 0.286 130 G C -1.739 173.060 174.900 -0.168 0.000 1.241 130 G CA -0.635 44.334 45.100 -0.219 0.000 0.887 130 G HN 0.903 nan 8.290 nan 0.000 0.484 131 H N -1.117 118.018 119.070 0.108 0.000 2.637 131 H HA 0.602 5.158 4.556 -0.000 0.000 0.363 131 H C -0.588 174.772 175.328 0.053 0.000 1.131 131 H CA -0.571 55.545 56.048 0.113 0.000 1.183 131 H CB 2.230 32.090 29.762 0.164 0.000 1.637 131 H HN 0.459 nan 8.280 nan 0.000 0.531 132 L N 2.965 124.250 121.223 0.102 0.000 2.410 132 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 132 L C -0.253 176.635 176.870 0.031 0.000 1.144 132 L CA 0.453 55.237 54.840 -0.092 0.000 0.863 132 L CB -0.122 41.678 42.059 -0.431 0.000 1.140 132 L HN 0.558 nan 8.230 nan 0.000 0.463 133 R N 2.789 123.325 120.500 0.060 0.000 2.670 133 R HA 0.629 4.969 4.340 -0.000 0.000 0.289 133 R C -1.183 175.256 176.300 0.231 0.000 0.965 133 R CA -0.649 55.579 56.100 0.214 0.000 0.899 133 R CB 2.059 32.473 30.300 0.190 0.000 1.173 133 R HN 0.689 nan 8.270 nan 0.000 0.456 134 S N 2.316 118.243 115.700 0.378 0.000 2.536 134 S HA 0.656 5.126 4.470 -0.000 0.000 0.287 134 S C -1.770 173.031 174.600 0.335 0.000 1.101 134 S CA -0.509 57.893 58.200 0.336 0.000 0.950 134 S CB 0.923 64.380 63.200 0.427 0.000 1.056 134 S HN 0.450 nan 8.310 nan 0.000 0.481 135 F N 3.803 123.822 119.950 0.115 0.000 2.730 135 F HA 0.397 4.924 4.527 -0.000 0.000 0.335 135 F C -0.128 175.712 175.800 0.067 0.000 1.212 135 F CA -0.259 57.792 58.000 0.085 0.000 1.016 135 F CB 1.176 40.223 39.000 0.079 0.000 1.290 135 F HN 0.796 nan 8.300 nan 0.000 0.495 136 Q N 4.594 124.103 119.800 -0.485 0.000 2.463 136 Q HA -0.302 4.038 4.340 -0.000 0.000 0.299 136 Q C 0.193 176.145 176.000 -0.080 0.000 1.353 136 Q CA 0.900 56.508 55.803 -0.324 0.000 0.828 136 Q CB -1.253 27.274 28.738 -0.350 0.000 1.157 136 Q HN 0.894 nan 8.270 nan 0.000 0.436 137 N N -1.027 117.660 118.700 -0.020 0.000 2.732 137 N HA -0.196 4.543 4.740 -0.000 0.000 0.250 137 N C -0.175 175.375 175.510 0.067 0.000 1.097 137 N CA 2.052 55.126 53.050 0.040 0.000 0.812 137 N CB -0.492 38.005 38.487 0.018 0.000 1.148 137 N HN 0.581 nan 8.380 nan 0.000 0.572 138 K N 1.045 121.500 120.400 0.092 0.000 2.253 138 K HA 0.300 4.620 4.320 -0.000 0.000 0.277 138 K C -0.235 176.438 176.600 0.123 0.000 1.053 138 K CA -0.499 55.851 56.287 0.105 0.000 0.892 138 K CB 0.587 33.164 32.500 0.127 0.000 1.102 138 K HN -0.118 nan 8.250 nan 0.000 0.469 139 K N 1.576 122.025 120.400 0.082 0.000 2.185 139 K HA 0.287 4.607 4.320 -0.000 0.000 0.271 139 K C -0.826 175.801 176.600 0.045 0.000 1.013 139 K CA -0.023 56.297 56.287 0.055 0.000 0.943 139 K CB 1.438 33.939 32.500 0.003 0.000 0.998 139 K HN 0.781 nan 8.250 nan 0.000 0.468 140 S N 1.224 116.946 115.700 0.036 0.000 2.643 140 S HA 0.633 5.102 4.470 -0.000 0.000 0.270 140 S C -1.888 172.723 174.600 0.018 0.000 1.166 140 S CA -1.007 57.210 58.200 0.028 0.000 0.815 140 S CB 0.874 64.103 63.200 0.047 0.000 1.139 140 S HN 0.205 nan 8.310 nan 0.000 0.472 141 L N 1.789 123.019 121.223 0.012 0.000 2.349 141 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 141 L C -1.048 175.843 176.870 0.036 0.000 0.996 141 L CA -0.586 54.263 54.840 0.014 0.000 0.825 141 L CB 1.697 43.743 42.059 -0.021 0.000 1.243 141 L HN 0.728 nan 8.230 nan 0.000 0.412 142 V N 4.431 124.402 119.914 0.095 0.000 2.385 142 V HA 0.710 4.829 4.120 -0.000 0.000 0.269 142 V C 0.430 176.606 176.094 0.136 0.000 1.043 142 V CA -0.547 61.832 62.300 0.131 0.000 0.906 142 V CB 0.908 32.862 31.823 0.217 0.000 0.995 142 V HN 0.859 nan 8.190 nan 0.000 0.467 143 A N 4.649 127.507 122.820 0.064 0.000 2.304 143 A HA 0.748 5.068 4.320 -0.000 0.000 0.323 143 A C 0.177 177.787 177.584 0.043 0.000 1.195 143 A CA -0.574 51.437 52.037 -0.043 0.000 0.826 143 A CB 0.614 19.551 19.000 -0.104 0.000 1.184 143 A HN 0.902 nan 8.150 nan 0.000 0.496 144 F N 0.913 120.915 119.950 0.087 0.000 2.746 144 F HA 0.440 4.967 4.527 -0.000 0.000 0.297 144 F C 0.529 176.360 175.800 0.052 0.000 1.113 144 F CA -0.092 57.959 58.000 0.085 0.000 1.367 144 F CB 0.116 39.178 39.000 0.103 0.000 1.111 144 F HN 0.420 nan 8.300 nan 0.000 0.590 145 K N 1.416 121.624 120.400 -0.320 0.000 2.513 145 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 145 K C -1.548 174.928 176.600 -0.206 0.000 0.939 145 K CA -0.523 55.654 56.287 -0.184 0.000 0.793 145 K CB 2.120 34.507 32.500 -0.189 0.000 1.241 145 K HN 0.213 nan 8.250 nan 0.000 0.431 149 L N 1.882 123.109 121.223 0.006 0.000 2.331 149 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 149 L C 1.224 178.097 176.870 0.006 0.000 1.106 149 L CA -0.292 54.556 54.840 0.013 0.000 0.824 149 L CB 0.910 42.987 42.059 0.029 0.000 1.142 149 L HN 0.476 nan 8.230 nan 0.000 0.443 150 E N 0.780 120.982 120.200 0.004 0.000 2.251 150 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 150 E C -0.014 176.586 176.600 0.000 0.000 0.964 150 E CA 0.483 56.884 56.400 0.001 0.000 0.868 150 E CB 0.374 30.076 29.700 0.003 0.000 0.828 150 E HN 0.607 nan 8.360 nan 0.000 0.481 154 E N 0.829 121.060 120.200 0.053 0.000 2.268 154 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 154 E C 1.667 178.322 176.600 0.090 0.000 0.995 154 E CA 0.789 57.221 56.400 0.054 0.000 0.836 154 E CB -0.024 29.705 29.700 0.049 0.000 0.763 154 E HN 0.320 nan 8.360 nan 0.000 0.491 155 F N 0.660 120.577 119.950 -0.055 0.000 2.163 155 F HA -0.075 4.452 4.527 0.000 0.000 0.297 155 F C 2.056 177.852 175.800 -0.007 0.000 1.094 155 F CA 1.669 59.634 58.000 -0.059 0.000 1.290 155 F CB -0.687 38.173 39.000 -0.234 0.000 1.017 155 F HN -0.123 nan 8.300 nan 0.000 0.483 156 T N -0.036 114.203 114.554 -0.526 0.000 2.746 156 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 156 T C 1.853 176.377 174.700 -0.293 0.000 1.039 156 T CA 2.070 63.828 62.100 -0.570 0.000 1.142 156 T CB -0.711 67.998 68.868 -0.265 0.000 0.866 156 T HN 0.356 nan 8.240 nan 0.000 0.444 157 T N 0.556 115.025 114.554 -0.142 0.000 2.720 157 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 157 T C 1.784 176.454 174.700 -0.050 0.000 1.037 157 T CA 1.641 63.698 62.100 -0.072 0.000 1.144 157 T CB -0.411 68.445 68.868 -0.020 0.000 0.864 157 T HN 0.561 nan 8.240 nan 0.000 0.444 158 H N 0.682 119.684 119.070 -0.112 0.000 2.387 158 H HA 0.030 4.586 4.556 0.000 0.000 0.299 158 H C 1.988 177.262 175.328 -0.091 0.000 1.099 158 H CA 1.386 57.392 56.048 -0.071 0.000 1.315 158 H CB -0.449 29.299 29.762 -0.024 0.000 1.380 158 H HN 0.343 nan 8.280 nan 0.000 0.513 159 I N -0.116 120.345 120.570 -0.182 0.000 2.127 159 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 159 I C 2.222 178.225 176.117 -0.189 0.000 1.075 159 I CA 1.260 62.434 61.300 -0.209 0.000 1.334 159 I CB -0.282 37.579 38.000 -0.232 0.000 1.040 159 I HN 0.279 nan 8.210 nan 0.000 0.405 160 L N 0.132 121.260 121.223 -0.158 0.000 2.079 160 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 160 L C 2.456 179.261 176.870 -0.109 0.000 1.081 160 L CA 1.535 56.307 54.840 -0.115 0.000 0.752 160 L CB -0.703 41.300 42.059 -0.093 0.000 0.896 160 L HN 0.293 nan 8.230 nan 0.000 0.433 161 E N -0.353 119.766 120.200 -0.136 0.000 2.106 161 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 161 E C 2.298 178.822 176.600 -0.128 0.000 0.984 161 E CA 1.096 57.423 56.400 -0.121 0.000 0.806 161 E CB -0.041 29.595 29.700 -0.107 0.000 0.750 161 E HN 0.240 nan 8.360 nan 0.000 0.458 162 V N 1.369 121.149 119.914 -0.223 0.000 2.255 162 V HA -0.281 3.838 4.120 -0.000 0.000 0.247 162 V C 2.236 178.346 176.094 0.027 0.000 1.051 162 V CA 1.718 63.952 62.300 -0.111 0.000 1.018 162 V CB -0.361 31.323 31.823 -0.232 0.000 0.641 162 V HN 0.270 nan 8.190 nan 0.000 0.445 163 I N 0.102 120.643 120.570 -0.049 0.000 2.315 163 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 163 I C 2.479 178.602 176.117 0.010 0.000 1.117 163 I CA 1.488 62.776 61.300 -0.020 0.000 1.404 163 I CB -0.448 37.523 38.000 -0.048 0.000 1.071 163 I HN 0.391 nan 8.210 nan 0.000 0.419 164 N N 1.004 119.695 118.700 -0.014 0.000 2.171 164 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 164 N C 1.963 177.464 175.510 -0.014 0.000 1.021 164 N CA 1.432 54.472 53.050 -0.017 0.000 0.854 164 N CB 0.105 38.572 38.487 -0.034 0.000 0.994 164 N HN 0.310 nan 8.380 nan 0.000 0.426 165 A N 1.907 124.715 122.820 -0.021 0.000 1.883 165 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 165 A C 1.236 178.758 177.584 -0.104 0.000 1.186 165 A CA 0.968 52.961 52.037 -0.074 0.000 0.624 165 A CB -0.869 18.066 19.000 -0.107 0.000 0.822 165 A HN 0.413 nan 8.150 nan 0.000 0.444 169 L N 1.152 122.349 121.223 -0.044 0.000 2.307 169 L HA 0.071 4.410 4.340 -0.000 0.000 0.211 169 L C 2.515 179.374 176.870 -0.019 0.000 1.099 169 L CA 1.649 56.459 54.840 -0.050 0.000 0.816 169 L CB -0.224 41.768 42.059 -0.112 0.000 0.952 169 L HN 0.543 nan 8.230 nan 0.000 0.455 170 S N 0.707 116.409 115.700 0.003 0.000 2.465 170 S HA -0.115 4.355 4.470 -0.000 0.000 0.241 170 S C 0.571 175.180 174.600 0.016 0.000 1.000 170 S CA 0.883 59.097 58.200 0.024 0.000 0.964 170 S CB -0.259 62.966 63.200 0.041 0.000 0.763 170 S HN 0.609 nan 8.310 nan 0.000 0.512 171 K N 0.000 120.404 120.400 0.007 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 171 K CA 0.000 56.290 56.287 0.006 0.000 0.838 171 K CB 0.000 32.506 32.500 0.010 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543