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 1q5y_1_B DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEKRDLAS RIVSTQHHHH DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PKE 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.690 174.700 -0.017 0.000 1.109 50 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 50 T CB 0.000 68.869 68.868 0.001 0.000 0.612 51 Q N 1.023 120.810 119.800 -0.022 0.000 2.193 51 Q HA 0.873 5.214 4.340 0.000 0.000 0.246 51 Q C 0.437 176.416 176.000 -0.034 0.000 0.959 51 Q CA -0.282 55.493 55.803 -0.047 0.000 0.904 51 Q CB 1.864 30.567 28.738 -0.059 0.000 1.238 51 Q HN 1.319 nan 8.270 nan 0.000 0.469 52 G N -0.172 108.572 108.800 -0.092 0.000 2.335 52 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 52 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 52 G C -1.841 172.943 174.900 -0.192 0.000 1.261 52 G CA -0.743 44.342 45.100 -0.025 0.000 0.871 52 G HN 0.326 nan 8.290 nan 0.000 0.491 53 F N 0.302 120.256 119.950 0.007 0.000 2.575 53 F HA 0.878 5.405 4.527 0.000 0.000 0.330 53 F C 0.682 176.493 175.800 0.018 0.000 1.056 53 F CA 0.092 58.098 58.000 0.011 0.000 0.964 53 F CB 2.561 41.568 39.000 0.011 0.000 1.258 53 F HN 0.871 nan 8.300 nan 0.000 0.484 54 A N 0.296 123.251 122.820 0.226 0.000 2.610 54 A HA 0.785 5.106 4.320 0.000 0.000 0.291 54 A C -2.114 175.559 177.584 0.148 0.000 1.086 54 A CA -0.704 51.420 52.037 0.146 0.000 0.677 54 A CB 1.502 20.561 19.000 0.099 0.000 1.278 54 A HN 0.454 nan 8.150 nan 0.000 0.414 55 V N 1.469 121.453 119.914 0.118 0.000 2.376 55 V HA 0.503 4.623 4.120 0.000 0.000 0.287 55 V C -0.882 175.288 176.094 0.127 0.000 1.015 55 V CA -0.341 62.029 62.300 0.116 0.000 0.834 55 V CB 1.071 32.952 31.823 0.096 0.000 1.001 55 V HN 0.818 nan 8.190 nan 0.000 0.428 56 L N 6.227 127.545 121.223 0.157 0.000 2.280 56 L HA 0.800 5.140 4.340 0.000 0.000 0.287 56 L C 0.259 177.241 176.870 0.188 0.000 1.023 56 L CA 0.455 55.417 54.840 0.204 0.000 0.819 56 L CB 1.478 43.700 42.059 0.271 0.000 1.212 56 L HN 0.760 nan 8.230 nan 0.000 0.420 57 S N 3.916 119.725 115.700 0.182 0.000 2.600 57 S HA 0.945 5.415 4.470 0.000 0.000 0.300 57 S C -0.951 173.731 174.600 0.136 0.000 1.087 57 S CA -0.509 57.692 58.200 0.002 0.000 0.965 57 S CB 1.783 64.987 63.200 0.007 0.000 1.089 57 S HN 0.769 nan 8.310 nan 0.000 0.496 58 Y N -2.649 117.717 120.300 0.111 0.000 2.732 58 Y HA 0.710 5.260 4.550 0.000 0.000 0.342 58 Y C -1.947 174.034 175.900 0.135 0.000 1.203 58 Y CA -1.519 56.662 58.100 0.135 0.000 1.092 58 Y CB 0.390 38.923 38.460 0.121 0.000 1.345 58 Y HN 0.539 nan 8.280 nan 0.000 0.458 59 V N 2.595 122.723 119.914 0.356 0.000 2.604 59 V HA 0.702 4.822 4.120 0.000 0.000 0.305 59 V C -1.224 175.086 176.094 0.359 0.000 1.043 59 V CA -0.778 61.665 62.300 0.238 0.000 0.888 59 V CB 1.425 33.354 31.823 0.178 0.000 0.995 59 V HN 0.924 nan 8.190 nan 0.000 0.429 60 Y N 0.770 121.172 120.300 0.170 0.000 2.597 60 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 60 Y C -0.637 175.342 175.900 0.131 0.000 1.097 60 Y CA -1.360 56.830 58.100 0.150 0.000 1.037 60 Y CB 1.403 39.965 38.460 0.171 0.000 1.305 60 Y HN 0.564 nan 8.280 nan 0.000 0.463 61 E N 1.796 122.111 120.200 0.191 0.000 2.152 61 E HA 0.079 4.429 4.350 0.000 0.000 0.285 61 E C -0.099 176.582 176.600 0.135 0.000 1.043 61 E CA -0.251 56.180 56.400 0.051 0.000 0.839 61 E CB 0.466 30.176 29.700 0.016 0.000 1.069 61 E HN 0.960 nan 8.360 nan 0.000 0.399 62 H N 2.019 121.150 119.070 0.102 0.000 2.491 62 H HA -0.055 4.501 4.556 0.000 0.000 0.290 62 H C 1.712 177.148 175.328 0.181 0.000 1.050 62 H CA 1.392 57.574 56.048 0.223 0.000 1.309 62 H CB -0.022 29.824 29.762 0.140 0.000 1.392 62 H HN 0.554 nan 8.280 nan 0.000 0.554 63 E N 1.494 121.448 120.200 -0.409 0.000 2.418 63 E HA 0.087 4.437 4.350 0.000 0.000 0.197 63 E C 1.758 178.348 176.600 -0.017 0.000 1.026 63 E CA 1.095 57.403 56.400 -0.154 0.000 0.862 63 E CB -0.696 28.869 29.700 -0.226 0.000 0.799 63 E HN 0.870 nan 8.360 nan 0.000 0.518 64 K N 0.368 120.784 120.400 0.026 0.000 3.141 64 K HA 0.570 4.890 4.320 0.000 0.000 0.248 64 K C 1.331 177.972 176.600 0.068 0.000 1.282 64 K CA 0.343 56.656 56.287 0.044 0.000 1.251 64 K CB -0.905 31.624 32.500 0.048 0.000 1.533 64 K HN 0.509 nan 8.250 nan 0.000 0.409 65 R N -0.182 120.364 120.500 0.075 0.000 2.507 65 R HA 0.323 4.663 4.340 0.000 0.000 0.298 65 R C 1.774 178.107 176.300 0.055 0.000 0.999 65 R CA 0.974 57.130 56.100 0.094 0.000 1.082 65 R CB -1.441 28.946 30.300 0.144 0.000 1.246 65 R HN 0.751 nan 8.270 nan 0.000 0.553 66 D N 0.697 121.117 120.400 0.032 0.000 2.149 66 D HA -0.153 4.487 4.640 0.000 0.000 0.198 66 D C 1.910 178.209 176.300 -0.001 0.000 0.990 66 D CA 1.554 55.564 54.000 0.017 0.000 0.839 66 D CB -0.188 40.619 40.800 0.010 0.000 0.948 66 D HN 0.368 nan 8.370 nan 0.000 0.460 67 L N 0.770 121.987 121.223 -0.010 0.000 1.991 67 L HA -0.090 4.250 4.340 0.000 0.000 0.221 67 L C 2.892 179.690 176.870 -0.119 0.000 1.079 67 L CA 3.031 57.836 54.840 -0.058 0.000 0.778 67 L CB -1.054 40.988 42.059 -0.029 0.000 0.893 67 L HN 0.316 nan 8.230 nan 0.000 0.437 68 A N -1.519 121.261 122.820 -0.068 0.000 1.933 68 A HA -0.237 4.083 4.320 0.000 0.000 0.218 68 A C 2.536 180.102 177.584 -0.031 0.000 1.175 68 A CA 2.162 54.141 52.037 -0.096 0.000 0.628 68 A CB -1.206 17.900 19.000 0.177 0.000 0.814 68 A HN 0.665 nan 8.150 nan 0.000 0.444 69 S N -0.378 115.326 115.700 0.005 0.000 2.368 69 S HA -0.180 4.290 4.470 0.000 0.000 0.225 69 S C 2.343 176.940 174.600 -0.004 0.000 1.030 69 S CA 1.985 60.189 58.200 0.007 0.000 0.999 69 S CB -0.552 62.657 63.200 0.014 0.000 0.844 69 S HN 0.787 nan 8.310 nan 0.000 0.459 70 R N 0.935 121.424 120.500 -0.020 0.000 2.092 70 R HA 0.203 4.543 4.340 0.000 0.000 0.231 70 R C 2.280 178.566 176.300 -0.024 0.000 1.119 70 R CA 1.635 57.728 56.100 -0.011 0.000 0.970 70 R CB -1.528 28.752 30.300 -0.034 0.000 0.864 70 R HN 0.716 nan 8.270 nan 0.000 0.440 71 I N 0.333 120.848 120.570 -0.092 0.000 2.252 71 I HA -0.197 3.973 4.170 0.000 0.000 0.245 71 I C 2.301 178.438 176.117 0.033 0.000 1.102 71 I CA 1.170 62.402 61.300 -0.113 0.000 1.385 71 I CB -0.053 37.788 38.000 -0.266 0.000 1.064 71 I HN 0.146 nan 8.210 nan 0.000 0.414 72 V N -0.196 119.755 119.914 0.061 0.000 2.427 72 V HA -0.257 3.864 4.120 0.000 0.000 0.248 72 V C 2.573 178.762 176.094 0.159 0.000 1.051 72 V CA 2.087 64.477 62.300 0.150 0.000 1.048 72 V CB -0.567 31.318 31.823 0.103 0.000 0.666 72 V HN 0.506 nan 8.190 nan 0.000 0.456 73 S N -0.659 115.075 115.700 0.056 0.000 2.383 73 S HA -0.240 4.230 4.470 0.000 0.000 0.227 73 S C 2.187 176.843 174.600 0.093 0.000 1.026 73 S CA 2.345 60.538 58.200 -0.012 0.000 0.981 73 S CB -0.418 62.789 63.200 0.012 0.000 0.818 73 S HN 0.594 nan 8.310 nan 0.000 0.472 74 T N 0.790 115.487 114.554 0.240 0.000 2.867 74 T HA -0.025 4.325 4.350 0.000 0.000 0.268 74 T C 1.969 177.006 174.700 0.561 0.000 1.057 74 T CA 1.264 63.622 62.100 0.429 0.000 1.136 74 T CB -0.395 68.634 68.868 0.268 0.000 0.874 74 T HN 0.489 nan 8.240 nan 0.000 0.466 75 Q N -0.390 119.680 119.800 0.451 0.000 2.124 75 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 75 Q C 2.102 178.257 176.000 0.259 0.000 0.977 75 Q CA 1.273 57.337 55.803 0.436 0.000 0.850 75 Q CB -0.209 28.741 28.738 0.353 0.000 0.901 75 Q HN 0.737 nan 8.270 nan 0.000 0.429 76 H N -1.115 118.025 119.070 0.116 0.000 2.395 76 H HA -0.066 4.491 4.556 0.001 0.000 0.299 76 H C 1.665 177.033 175.328 0.067 0.000 1.070 76 H CA 1.043 57.125 56.048 0.057 0.000 1.356 76 H CB 0.132 29.843 29.762 -0.084 0.000 1.401 76 H HN 0.467 nan 8.280 nan 0.000 0.524 77 H N -0.631 118.588 119.070 0.249 0.000 2.456 77 H HA -0.056 4.501 4.556 0.000 0.000 0.296 77 H C 0.747 175.964 175.328 -0.186 0.000 1.079 77 H CA 0.807 56.880 56.048 0.042 0.000 1.322 77 H CB 0.246 30.025 29.762 0.028 0.000 1.388 77 H HN 0.396 nan 8.280 nan 0.000 0.538 78 H N 0.291 119.438 119.070 0.130 0.000 2.490 78 H HA 0.015 4.571 4.556 0.000 0.000 0.285 78 H C 0.981 176.197 175.328 -0.186 0.000 1.127 78 H CA 0.009 56.005 56.048 -0.086 0.000 0.993 78 H CB 0.039 29.670 29.762 -0.219 0.000 1.653 78 H HN 0.723 nan 8.280 nan 0.000 0.557 79 H N 0.579 119.621 119.070 -0.046 0.000 2.521 79 H HA -0.095 4.461 4.556 0.001 0.000 0.286 79 H C 1.056 176.319 175.328 -0.109 0.000 1.034 79 H CA 1.020 56.996 56.048 -0.119 0.000 1.278 79 H CB 0.114 29.768 29.762 -0.179 0.000 1.386 79 H HN 0.424 nan 8.280 nan 0.000 0.567 80 D N 1.805 122.028 120.400 -0.295 0.000 2.218 80 D HA -0.155 4.485 4.640 0.000 0.000 0.204 80 D C 1.974 178.192 176.300 -0.135 0.000 0.976 80 D CA 0.514 54.406 54.000 -0.179 0.000 0.853 80 D CB -0.457 40.218 40.800 -0.207 0.000 0.939 80 D HN 0.444 nan 8.370 nan 0.000 0.481 81 L N 0.208 121.323 121.223 -0.180 0.000 2.418 81 L HA 0.041 4.381 4.340 0.000 0.000 0.218 81 L C 1.426 178.192 176.870 -0.173 0.000 1.125 81 L CA -0.025 54.683 54.840 -0.220 0.000 0.835 81 L CB -0.002 41.826 42.059 -0.384 0.000 0.953 81 L HN -0.057 nan 8.230 nan 0.000 0.454 82 S N -0.763 114.866 115.700 -0.118 0.000 2.489 82 S HA 0.268 4.739 4.470 0.000 0.000 0.277 82 S C 0.872 175.474 174.600 0.003 0.000 1.230 82 S CA -0.657 57.517 58.200 -0.043 0.000 1.053 82 S CB 1.736 64.923 63.200 -0.021 0.000 0.955 82 S HN -0.017 nan 8.310 nan 0.000 0.488 83 V N 4.383 124.322 119.914 0.042 0.000 2.326 83 V HA 0.514 4.634 4.120 0.000 0.000 0.238 83 V C 0.988 177.115 176.094 0.056 0.000 1.038 83 V CA 1.265 63.607 62.300 0.069 0.000 1.032 83 V CB -0.710 31.195 31.823 0.136 0.000 0.675 83 V HN 1.028 nan 8.190 nan 0.000 0.467 84 A N -1.278 121.582 122.820 0.067 0.000 2.586 84 A HA 0.667 4.988 4.320 0.000 0.000 0.291 84 A C -0.825 176.804 177.584 0.076 0.000 1.062 84 A CA -0.295 51.778 52.037 0.059 0.000 0.666 84 A CB 1.411 20.439 19.000 0.048 0.000 1.281 84 A HN 0.113 nan 8.150 nan 0.000 0.421 85 T N 1.196 115.798 114.554 0.080 0.000 2.848 85 T HA 0.556 4.907 4.350 0.000 0.000 0.285 85 T C -1.043 173.700 174.700 0.071 0.000 0.995 85 T CA -0.289 61.867 62.100 0.092 0.000 0.970 85 T CB 1.197 70.151 68.868 0.144 0.000 0.976 85 T HN 0.831 nan 8.240 nan 0.000 0.441 86 L N 3.539 124.786 121.223 0.040 0.000 2.307 86 L HA 0.594 4.935 4.340 0.000 0.000 0.282 86 L C -0.580 176.303 176.870 0.021 0.000 1.051 86 L CA -0.326 54.527 54.840 0.022 0.000 0.804 86 L CB 0.873 42.925 42.059 -0.010 0.000 1.197 86 L HN 0.791 nan 8.230 nan 0.000 0.431 87 H N 3.247 122.257 119.070 -0.100 0.000 2.538 87 H HA 0.767 5.324 4.556 0.001 0.000 0.353 87 H C -1.644 173.514 175.328 -0.284 0.000 1.109 87 H CA -0.855 55.094 56.048 -0.165 0.000 1.192 87 H CB 1.728 31.412 29.762 -0.130 0.000 1.555 87 H HN 0.456 nan 8.280 nan 0.000 0.518 88 V N 5.333 125.110 119.914 -0.229 0.000 2.531 88 V HA 0.130 4.250 4.120 0.000 0.000 0.301 88 V C -0.564 175.418 176.094 -0.187 0.000 1.034 88 V CA -0.932 61.250 62.300 -0.196 0.000 0.865 88 V CB 1.448 33.184 31.823 -0.146 0.000 0.995 88 V HN 0.857 nan 8.190 nan 0.000 0.424 89 H N 5.994 125.109 119.070 0.075 0.000 3.109 89 H HA 0.250 4.807 4.556 0.001 0.000 0.266 89 H C 1.225 176.520 175.328 -0.055 0.000 1.334 89 H CA -0.094 55.969 56.048 0.026 0.000 1.456 89 H CB 0.585 30.350 29.762 0.005 0.000 1.587 89 H HN 0.781 nan 8.280 nan 0.000 0.500 90 I N -0.017 120.553 120.570 0.001 0.000 2.546 90 I HA -0.090 4.080 4.170 0.000 0.000 0.255 90 I C 0.141 176.236 176.117 -0.036 0.000 1.163 90 I CA 0.497 61.774 61.300 -0.038 0.000 1.457 90 I CB 0.083 38.042 38.000 -0.068 0.000 1.092 90 I HN 0.319 nan 8.210 nan 0.000 0.434 91 N N -1.588 117.099 118.700 -0.023 0.000 3.364 91 N HA 0.151 4.892 4.740 0.000 0.000 0.294 91 N C 0.173 175.660 175.510 -0.040 0.000 1.562 91 N CA -0.715 52.304 53.050 -0.052 0.000 0.862 91 N CB 0.426 38.914 38.487 0.002 0.000 1.691 91 N HN -0.049 nan 8.380 nan 0.000 0.572 92 H N -1.551 117.558 119.070 0.064 0.000 2.457 92 H HA 0.071 4.627 4.556 0.000 0.000 0.294 92 H C 0.051 175.492 175.328 0.188 0.000 1.064 92 H CA 1.740 57.845 56.048 0.094 0.000 1.330 92 H CB 0.232 30.034 29.762 0.066 0.000 1.395 92 H HN 0.487 nan 8.280 nan 0.000 0.541 93 D N -0.484 120.047 120.400 0.218 0.000 2.380 93 D HA 0.017 4.657 4.640 0.000 0.000 0.212 93 D C -0.129 176.240 176.300 0.115 0.000 1.021 93 D CA 0.485 54.561 54.000 0.127 0.000 0.884 93 D CB 0.448 41.274 40.800 0.043 0.000 1.001 93 D HN 0.279 nan 8.370 nan 0.000 0.506 94 D N -0.025 120.432 120.400 0.096 0.000 2.252 94 D HA 0.306 4.946 4.640 0.000 0.000 0.245 94 D C -0.480 175.798 176.300 -0.036 0.000 1.009 94 D CA -0.310 53.698 54.000 0.013 0.000 0.870 94 D CB 2.286 43.086 40.800 0.000 0.000 1.251 94 D HN -0.076 nan 8.370 nan 0.000 0.460 95 C N 1.601 120.766 119.300 -0.224 0.000 2.408 95 C HA 0.495 4.955 4.460 0.000 0.000 0.321 95 C C -0.286 174.446 174.990 -0.430 0.000 1.245 95 C CA -0.801 57.969 59.018 -0.414 0.000 1.523 95 C CB 0.654 27.941 27.740 -0.754 0.000 2.178 95 C HN 0.482 nan 8.230 nan 0.000 0.488 96 L N 3.966 124.938 121.223 -0.418 0.000 2.264 96 L HA 0.532 4.872 4.340 0.000 0.000 0.289 96 L C -0.143 176.448 176.870 -0.464 0.000 1.044 96 L CA 0.698 55.333 54.840 -0.342 0.000 0.807 96 L CB 0.313 42.229 42.059 -0.239 0.000 1.192 96 L HN 0.674 nan 8.230 nan 0.000 0.425 97 E N 5.557 125.461 120.200 -0.493 0.000 2.212 97 E HA 0.504 4.854 4.350 0.000 0.000 0.268 97 E C -1.229 175.068 176.600 -0.505 0.000 0.902 97 E CA -0.627 55.482 56.400 -0.484 0.000 0.779 97 E CB 2.474 31.917 29.700 -0.428 0.000 1.172 97 E HN 0.544 nan 8.360 nan 0.000 0.409 98 I N 2.015 122.442 120.570 -0.239 0.000 2.448 98 I HA 0.327 4.497 4.170 0.000 0.000 0.281 98 I C -0.558 175.553 176.117 -0.009 0.000 1.027 98 I CA -0.481 60.746 61.300 -0.122 0.000 1.111 98 I CB 1.749 39.704 38.000 -0.075 0.000 1.236 98 I HN 0.417 nan 8.210 nan 0.000 0.452 99 A N 6.547 129.405 122.820 0.063 0.000 2.249 99 A HA 0.693 5.013 4.320 0.000 0.000 0.314 99 A C -0.289 177.380 177.584 0.142 0.000 1.290 99 A CA -0.492 51.634 52.037 0.149 0.000 0.893 99 A CB 0.645 19.810 19.000 0.274 0.000 1.165 99 A HN 0.442 nan 8.150 nan 0.000 0.530 100 V N 4.653 124.640 119.914 0.121 0.000 2.488 100 V HA 0.285 4.405 4.120 0.000 0.000 0.277 100 V C 0.148 176.324 176.094 0.137 0.000 1.046 100 V CA 0.203 62.586 62.300 0.138 0.000 0.986 100 V CB 0.508 32.409 31.823 0.131 0.000 0.989 100 V HN 0.736 nan 8.190 nan 0.000 0.475 101 L N 4.859 126.165 121.223 0.137 0.000 2.333 101 L HA 0.731 5.072 4.340 0.000 0.000 0.269 101 L C -0.248 176.610 176.870 -0.020 0.000 1.010 101 L CA -0.764 54.104 54.840 0.047 0.000 0.818 101 L CB 1.962 44.042 42.059 0.036 0.000 1.306 101 L HN 0.511 nan 8.230 nan 0.000 0.430 102 K N 0.710 121.001 120.400 -0.181 0.000 2.513 102 K HA 0.738 5.058 4.320 0.000 0.000 0.251 102 K C -0.806 175.603 176.600 -0.318 0.000 0.939 102 K CA -0.203 55.807 56.287 -0.461 0.000 0.793 102 K CB 2.396 34.474 32.500 -0.703 0.000 1.241 102 K HN 0.850 nan 8.250 nan 0.000 0.431 103 G N 2.081 110.699 108.800 -0.303 0.000 2.398 103 G HA2 -0.038 3.922 3.960 0.000 0.000 0.251 103 G HA3 -0.038 3.922 3.960 0.000 0.000 0.251 103 G C -1.715 173.102 174.900 -0.137 0.000 1.277 103 G CA -0.746 44.237 45.100 -0.196 0.000 0.927 103 G HN 0.603 nan 8.290 nan 0.000 0.477 104 D N 0.709 121.055 120.400 -0.091 0.000 2.390 104 D HA 0.177 4.817 4.640 0.000 0.000 0.249 104 D C 1.520 177.798 176.300 -0.037 0.000 1.144 104 D CA -0.415 53.552 54.000 -0.056 0.000 0.880 104 D CB 0.797 41.571 40.800 -0.044 0.000 1.182 104 D HN 0.223 nan 8.370 nan 0.000 0.451 105 M N 3.291 122.878 119.600 -0.022 0.000 2.229 105 M HA -0.017 4.464 4.480 0.000 0.000 0.264 105 M C 2.078 178.389 176.300 0.017 0.000 1.063 105 M CA 0.758 56.057 55.300 -0.001 0.000 1.114 105 M CB -1.199 31.404 32.600 0.005 0.000 1.387 105 M HN 0.595 nan 8.290 nan 0.000 0.420 106 G N 0.731 109.539 108.800 0.014 0.000 2.421 106 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 106 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 106 G C 1.132 176.064 174.900 0.054 0.000 1.171 106 G CA 0.834 45.952 45.100 0.030 0.000 0.775 106 G HN 0.359 nan 8.290 nan 0.000 0.543 107 D N 0.297 120.714 120.400 0.029 0.000 2.144 107 D HA -0.085 4.556 4.640 0.000 0.000 0.199 107 D C 2.748 179.102 176.300 0.090 0.000 0.984 107 D CA 0.618 54.646 54.000 0.046 0.000 0.834 107 D CB -0.470 40.331 40.800 0.001 0.000 0.955 107 D HN 0.203 nan 8.370 nan 0.000 0.465 108 V N 0.779 120.725 119.914 0.052 0.000 2.343 108 V HA -0.274 3.846 4.120 0.000 0.000 0.247 108 V C 2.568 178.747 176.094 0.140 0.000 1.051 108 V CA 1.714 64.065 62.300 0.084 0.000 1.036 108 V CB -0.506 31.339 31.823 0.037 0.000 0.654 108 V HN 0.128 nan 8.190 nan 0.000 0.451 109 Q N -0.404 119.456 119.800 0.100 0.000 2.050 109 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 109 Q C 2.302 178.352 176.000 0.083 0.000 0.980 109 Q CA 2.080 57.929 55.803 0.078 0.000 0.840 109 Q CB -0.511 28.261 28.738 0.057 0.000 0.898 109 Q HN 0.755 nan 8.270 nan 0.000 0.424 110 H N -0.831 118.258 119.070 0.032 0.000 2.353 110 H HA -0.149 4.407 4.556 0.000 0.000 0.300 110 H C 1.815 177.147 175.328 0.007 0.000 1.090 110 H CA 1.665 57.722 56.048 0.015 0.000 1.327 110 H CB -0.333 29.443 29.762 0.023 0.000 1.383 110 H HN 0.454 nan 8.280 nan 0.000 0.508 111 F N 1.175 121.116 119.950 -0.015 0.000 2.075 111 F HA -0.180 4.347 4.527 0.000 0.000 0.297 111 F C 2.684 178.401 175.800 -0.138 0.000 1.113 111 F CA 1.878 59.786 58.000 -0.154 0.000 1.218 111 F CB -0.502 38.373 39.000 -0.208 0.000 0.984 111 F HN 0.185 nan 8.300 nan 0.000 0.472 112 A N 0.026 122.821 122.820 -0.041 0.000 1.933 112 A HA -0.212 4.109 4.320 0.000 0.000 0.218 112 A C 1.915 179.372 177.584 -0.211 0.000 1.175 112 A CA 2.034 53.987 52.037 -0.140 0.000 0.628 112 A CB -1.045 17.976 19.000 0.035 0.000 0.814 112 A HN 0.485 nan 8.150 nan 0.000 0.444 113 D N -0.199 120.092 120.400 -0.182 0.000 2.144 113 D HA -0.030 4.610 4.640 0.000 0.000 0.199 113 D C 1.934 178.085 176.300 -0.249 0.000 0.984 113 D CA 1.665 55.549 54.000 -0.193 0.000 0.834 113 D CB -0.677 40.005 40.800 -0.198 0.000 0.955 113 D HN 0.622 nan 8.370 nan 0.000 0.465 114 D N 0.311 120.517 120.400 -0.325 0.000 2.117 114 D HA -0.093 4.547 4.640 0.000 0.000 0.198 114 D C 2.351 178.451 176.300 -0.334 0.000 0.982 114 D CA 1.303 55.119 54.000 -0.307 0.000 0.828 114 D CB -0.644 39.980 40.800 -0.294 0.000 0.967 114 D HN 0.067 nan 8.370 nan 0.000 0.464 115 V N 0.700 120.331 119.914 -0.471 0.000 2.295 115 V HA -0.178 3.943 4.120 0.000 0.000 0.246 115 V C 2.780 178.660 176.094 -0.358 0.000 1.049 115 V CA 1.594 63.607 62.300 -0.479 0.000 1.024 115 V CB -0.462 30.992 31.823 -0.615 0.000 0.648 115 V HN 0.574 nan 8.190 nan 0.000 0.447 116 I N 0.536 120.942 120.570 -0.273 0.000 2.394 116 I HA -0.179 3.991 4.170 0.000 0.000 0.251 116 I C 2.463 178.496 176.117 -0.141 0.000 1.136 116 I CA 1.307 62.504 61.300 -0.172 0.000 1.425 116 I CB -0.481 37.460 38.000 -0.098 0.000 1.079 116 I HN 0.281 nan 8.210 nan 0.000 0.425 117 A N -0.242 122.488 122.820 -0.150 0.000 2.209 117 A HA -0.053 4.267 4.320 0.000 0.000 0.212 117 A C 1.036 178.554 177.584 -0.109 0.000 1.158 117 A CA 0.467 52.434 52.037 -0.117 0.000 0.742 117 A CB -0.282 18.647 19.000 -0.119 0.000 0.790 117 A HN 0.291 nan 8.150 nan 0.000 0.472 118 Q N 0.411 120.129 119.800 -0.136 0.000 2.311 118 Q HA 0.293 4.633 4.340 0.000 0.000 0.272 118 Q C 0.467 176.417 176.000 -0.083 0.000 1.012 118 Q CA 0.366 56.100 55.803 -0.115 0.000 0.891 118 Q CB -0.074 28.575 28.738 -0.148 0.000 1.201 118 Q HN 0.506 nan 8.270 nan 0.000 0.391 119 R N 0.984 121.449 120.500 -0.058 0.000 2.484 119 R HA 0.396 4.737 4.340 0.000 0.000 0.293 119 R C 1.256 177.542 176.300 -0.023 0.000 1.023 119 R CA 0.613 56.691 56.100 -0.037 0.000 1.037 119 R CB -0.717 29.566 30.300 -0.028 0.000 0.951 119 R HN 0.970 nan 8.270 nan 0.000 0.418 120 G N 0.407 109.203 108.800 -0.006 0.000 2.218 120 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 120 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 120 G C 0.152 175.089 174.900 0.063 0.000 0.994 120 G CA -0.009 45.108 45.100 0.030 0.000 0.637 120 G HN 1.184 nan 8.290 nan 0.000 0.505 121 V N 2.044 121.967 119.914 0.014 0.000 2.488 121 V HA 0.642 4.762 4.120 0.000 0.000 0.277 121 V C 0.765 176.891 176.094 0.054 0.000 1.046 121 V CA 0.050 62.375 62.300 0.042 0.000 0.986 121 V CB 1.029 32.792 31.823 -0.100 0.000 0.989 121 V HN 0.453 nan 8.190 nan 0.000 0.475 122 R N 2.450 123.025 120.500 0.125 0.000 2.873 122 R HA 0.613 4.953 4.340 0.000 0.000 0.264 122 R C 0.310 176.684 176.300 0.123 0.000 1.026 122 R CA -0.898 55.225 56.100 0.039 0.000 1.002 122 R CB 0.674 30.982 30.300 0.014 0.000 1.174 122 R HN 0.763 nan 8.270 nan 0.000 0.488 123 H N -1.347 117.775 119.070 0.087 0.000 2.861 123 H HA -0.141 4.415 4.556 0.000 0.000 0.289 123 H C 0.127 175.540 175.328 0.141 0.000 1.176 123 H CA 0.867 56.965 56.048 0.084 0.000 1.146 123 H CB -1.422 28.368 29.762 0.047 0.000 1.330 123 H HN 0.869 nan 8.280 nan 0.000 0.379 124 G N 0.333 109.252 108.800 0.197 0.000 2.272 124 G HA2 0.230 4.191 3.960 0.000 0.000 0.247 124 G HA3 0.230 4.191 3.960 0.000 0.000 0.247 124 G C -0.373 174.675 174.900 0.247 0.000 1.272 124 G CA 0.273 45.503 45.100 0.218 0.000 0.921 124 G HN 0.531 nan 8.290 nan 0.000 0.495 125 H N 1.384 120.533 119.070 0.131 0.000 3.042 125 H HA 0.466 5.022 4.556 0.000 0.000 0.345 125 H C -1.517 173.867 175.328 0.093 0.000 1.052 125 H CA -0.815 55.290 56.048 0.095 0.000 1.311 125 H CB 1.628 31.443 29.762 0.089 0.000 1.810 125 H HN 0.501 nan 8.280 nan 0.000 0.505 126 L N 4.419 125.492 121.223 -0.251 0.000 2.325 126 L HA 0.418 4.758 4.340 0.000 0.000 0.281 126 L C -0.914 175.820 176.870 -0.226 0.000 1.004 126 L CA -0.263 54.499 54.840 -0.131 0.000 0.823 126 L CB 1.605 43.636 42.059 -0.047 0.000 1.236 126 L HN 0.762 nan 8.230 nan 0.000 0.415 127 Q N 5.199 124.947 119.800 -0.088 0.000 2.347 127 Q HA 0.393 4.734 4.340 0.000 0.000 0.262 127 Q C -1.483 174.528 176.000 0.017 0.000 0.980 127 Q CA -0.585 55.194 55.803 -0.040 0.000 0.867 127 Q CB 1.112 29.875 28.738 0.043 0.000 1.242 127 Q HN 0.808 nan 8.270 nan 0.000 0.453 128 C N 4.630 123.938 119.300 0.013 0.000 2.350 128 C HA 0.469 4.930 4.460 0.000 0.000 0.348 128 C C 0.195 175.218 174.990 0.054 0.000 1.260 128 C CA -0.561 58.481 59.018 0.040 0.000 1.966 128 C CB -0.021 27.735 27.740 0.026 0.000 2.380 128 C HN 0.811 nan 8.230 nan 0.000 0.535 129 L N 5.323 126.598 121.223 0.086 0.000 2.556 129 L HA 0.282 4.622 4.340 0.000 0.000 0.243 129 L C -2.057 174.881 176.870 0.114 0.000 1.331 129 L CA -1.115 53.784 54.840 0.098 0.000 0.927 129 L CB 0.306 42.437 42.059 0.120 0.000 1.219 129 L HN 0.482 nan 8.230 nan 0.000 0.490 130 P HA -0.034 nan 4.420 nan 0.000 0.269 130 P C -0.353 176.992 177.300 0.076 0.000 1.215 130 P CA -0.292 62.847 63.100 0.064 0.000 0.780 130 P CB 0.872 32.595 31.700 0.038 0.000 0.898 131 K N 2.112 122.556 120.400 0.073 0.000 2.489 131 K HA -0.011 4.309 4.320 0.000 0.000 0.278 131 K C 0.395 177.027 176.600 0.053 0.000 1.000 131 K CA 0.179 56.514 56.287 0.080 0.000 1.012 131 K CB 0.257 32.796 32.500 0.064 0.000 0.903 131 K HN 0.373 nan 8.250 nan 0.000 0.485 132 E N 0.000 120.229 120.200 0.049 0.000 2.725 132 E HA 0.000 4.350 4.350 0.000 0.000 0.291 132 E CA 0.000 56.420 56.400 0.033 0.000 0.976 132 E CB 0.000 29.716 29.700 0.027 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440