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 1q0a_1_B DATA FIRST_RESID 44 DATA SEQUENCE DLQRLKFIRH ARQLGFSLES IRELLSIRID PEHHTCQESK GIVQERLQEV DATA SEQUENCE EARIAELQSM QRSLQRLNDA CCGTAHSSVY CSILEALEQ 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.294 176.300 -0.010 0.000 2.045 44 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 44 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 45 L N 1.307 122.525 121.223 -0.008 0.000 2.013 45 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 45 L C 2.482 179.346 176.870 -0.010 0.000 1.073 45 L CA 1.454 56.290 54.840 -0.007 0.000 0.753 45 L CB -0.409 41.648 42.059 -0.003 0.000 0.890 45 L HN 0.199 nan 8.230 nan 0.000 0.432 46 Q N -0.231 119.564 119.800 -0.007 0.000 2.124 46 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 46 Q C 2.248 178.253 176.000 0.008 0.000 0.977 46 Q CA 1.451 57.253 55.803 -0.001 0.000 0.850 46 Q CB -0.261 28.476 28.738 -0.001 0.000 0.901 46 Q HN 0.450 nan 8.270 nan 0.000 0.429 47 R N 0.217 120.714 120.500 -0.006 0.000 2.075 47 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 47 R C 2.317 178.649 176.300 0.053 0.000 1.126 47 R CA 0.784 56.886 56.100 0.003 0.000 0.963 47 R CB -0.126 30.157 30.300 -0.029 0.000 0.858 47 R HN 0.198 nan 8.270 nan 0.000 0.435 48 L N 0.693 121.925 121.223 0.014 0.000 2.093 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 48 L C 2.699 179.545 176.870 -0.040 0.000 1.085 48 L CA 1.371 56.213 54.840 0.002 0.000 0.755 48 L CB -0.416 41.639 42.059 -0.008 0.000 0.904 48 L HN 0.244 nan 8.230 nan 0.000 0.435 49 K N 0.169 120.519 120.400 -0.083 0.000 2.057 49 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 49 K C 2.209 178.540 176.600 -0.448 0.000 1.050 49 K CA 1.410 57.534 56.287 -0.272 0.000 0.935 49 K CB -0.172 32.195 32.500 -0.223 0.000 0.715 49 K HN 0.074 nan 8.250 nan 0.000 0.439 50 F N 1.807 121.579 119.950 -0.296 0.000 2.069 50 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 50 F C 1.779 177.513 175.800 -0.110 0.000 1.113 50 F CA 1.638 59.532 58.000 -0.177 0.000 1.214 50 F CB -0.165 38.783 39.000 -0.087 0.000 0.978 50 F HN -0.028 nan 8.300 nan 0.000 0.474 51 I N 0.068 120.678 120.570 0.067 0.000 2.179 51 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 51 I C 2.727 178.814 176.117 -0.050 0.000 1.088 51 I CA 1.435 62.742 61.300 0.012 0.000 1.357 51 I CB -0.660 37.379 38.000 0.065 0.000 1.051 51 I HN 0.131 nan 8.210 nan 0.000 0.409 52 R N 0.821 121.278 120.500 -0.071 0.000 2.091 52 R HA -0.210 4.129 4.340 -0.000 0.000 0.238 52 R C 2.217 178.548 176.300 0.050 0.000 1.136 52 R CA 2.022 58.106 56.100 -0.027 0.000 0.959 52 R CB -0.580 29.689 30.300 -0.052 0.000 0.856 52 R HN 0.530 nan 8.270 nan 0.000 0.437 53 H N -0.820 118.206 119.070 -0.073 0.000 2.387 53 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 53 H C 2.059 177.336 175.328 -0.086 0.000 1.090 53 H CA 0.856 56.848 56.048 -0.092 0.000 1.332 53 H CB 0.080 29.759 29.762 -0.138 0.000 1.386 53 H HN 0.404 nan 8.280 nan 0.000 0.516 54 A N 1.389 124.190 122.820 -0.033 0.000 1.898 54 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 54 A C 2.257 179.958 177.584 0.195 0.000 1.181 54 A CA 1.187 53.262 52.037 0.063 0.000 0.620 54 A CB -0.327 18.579 19.000 -0.157 0.000 0.819 54 A HN 0.311 nan 8.150 nan 0.000 0.442 55 R N -0.513 120.042 120.500 0.092 0.000 2.120 55 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 55 R C 2.286 178.614 176.300 0.048 0.000 1.123 55 R CA 1.492 57.637 56.100 0.074 0.000 0.975 55 R CB -0.286 30.041 30.300 0.046 0.000 0.866 55 R HN 0.672 nan 8.270 nan 0.000 0.446 56 Q N -0.040 119.790 119.800 0.051 0.000 2.291 56 Q HA -0.105 4.234 4.340 -0.000 0.000 0.205 56 Q C 0.973 176.963 176.000 -0.017 0.000 0.970 56 Q CA 0.844 56.659 55.803 0.021 0.000 0.876 56 Q CB 0.182 28.938 28.738 0.031 0.000 0.935 56 Q HN 0.181 nan 8.270 nan 0.000 0.455 57 L N -1.348 119.865 121.223 -0.018 0.000 2.607 57 L HA 0.218 4.557 4.340 -0.000 0.000 0.228 57 L C 1.117 177.815 176.870 -0.288 0.000 1.123 57 L CA 0.788 55.538 54.840 -0.150 0.000 0.890 57 L CB 0.333 42.296 42.059 -0.160 0.000 1.103 57 L HN 0.239 nan 8.230 nan 0.000 0.468 58 G N -1.037 107.675 108.800 -0.147 0.000 2.143 58 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 58 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 58 G C 0.324 175.141 174.900 -0.139 0.000 0.991 58 G CA -0.315 44.702 45.100 -0.137 0.000 0.689 58 G HN 0.209 nan 8.290 nan 0.000 0.522 59 F N 2.395 122.331 119.950 -0.024 0.000 2.572 59 F HA 0.382 4.909 4.527 -0.000 0.000 0.370 59 F C 1.715 177.509 175.800 -0.011 0.000 1.103 59 F CA 0.438 58.427 58.000 -0.019 0.000 1.286 59 F CB 0.714 39.696 39.000 -0.029 0.000 1.105 59 F HN 0.321 nan 8.300 nan 0.000 0.583 60 S N 3.669 119.486 115.700 0.195 0.000 2.589 60 S HA 0.022 4.492 4.470 -0.000 0.000 0.265 60 S C 0.933 175.596 174.600 0.105 0.000 1.342 60 S CA -0.920 57.346 58.200 0.110 0.000 1.005 60 S CB 0.846 64.096 63.200 0.084 0.000 0.909 60 S HN 0.702 nan 8.310 nan 0.000 0.555 61 L N 0.885 122.148 121.223 0.067 0.000 2.083 61 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 61 L C 2.519 179.415 176.870 0.044 0.000 1.083 61 L CA 2.251 57.122 54.840 0.052 0.000 0.752 61 L CB -1.125 40.956 42.059 0.037 0.000 0.899 61 L HN 1.019 nan 8.230 nan 0.000 0.433 62 E N -0.768 119.459 120.200 0.045 0.000 2.031 62 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 62 E C 2.178 178.797 176.600 0.031 0.000 0.994 62 E CA 1.662 58.083 56.400 0.035 0.000 0.800 62 E CB -0.186 29.535 29.700 0.036 0.000 0.752 62 E HN 0.699 nan 8.360 nan 0.000 0.447 63 S N 0.397 116.129 115.700 0.054 0.000 2.399 63 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 63 S C 2.092 176.665 174.600 -0.046 0.000 1.022 63 S CA 1.056 59.274 58.200 0.030 0.000 0.983 63 S CB -0.543 62.741 63.200 0.140 0.000 0.803 63 S HN 0.344 nan 8.310 nan 0.000 0.480 64 I N 1.458 122.025 120.570 -0.006 0.000 2.226 64 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 64 I C 3.112 179.234 176.117 0.009 0.000 1.100 64 I CA 1.265 62.553 61.300 -0.020 0.000 1.374 64 I CB -0.302 37.717 38.000 0.033 0.000 1.057 64 I HN 0.249 nan 8.210 nan 0.000 0.413 65 R N 0.459 120.965 120.500 0.010 0.000 2.081 65 R HA -0.217 4.122 4.340 -0.000 0.000 0.235 65 R C 2.260 178.547 176.300 -0.022 0.000 1.131 65 R CA 1.615 57.716 56.100 0.003 0.000 0.960 65 R CB -0.246 30.057 30.300 0.005 0.000 0.856 65 R HN 0.397 nan 8.270 nan 0.000 0.436 66 E N 0.723 120.903 120.200 -0.033 0.000 2.072 66 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 66 E C 1.900 178.441 176.600 -0.099 0.000 0.985 66 E CA 0.820 57.181 56.400 -0.064 0.000 0.801 66 E CB 0.046 29.716 29.700 -0.050 0.000 0.750 66 E HN 0.276 nan 8.360 nan 0.000 0.452 67 L N 0.580 121.760 121.223 -0.072 0.000 2.083 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 67 L C 2.484 179.355 176.870 0.001 0.000 1.083 67 L CA 0.726 55.551 54.840 -0.025 0.000 0.752 67 L CB -0.243 41.809 42.059 -0.013 0.000 0.899 67 L HN 0.259 nan 8.230 nan 0.000 0.433 68 L N -1.281 119.946 121.223 0.006 0.000 2.093 68 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 68 L C 2.637 179.416 176.870 -0.151 0.000 1.085 68 L CA 0.883 55.667 54.840 -0.094 0.000 0.755 68 L CB -0.357 41.687 42.059 -0.025 0.000 0.904 68 L HN 0.178 nan 8.230 nan 0.000 0.435 69 S N -0.046 115.573 115.700 -0.134 0.000 2.383 69 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 69 S C 1.945 176.388 174.600 -0.261 0.000 1.026 69 S CA 1.030 59.140 58.200 -0.149 0.000 0.981 69 S CB -0.141 62.981 63.200 -0.130 0.000 0.818 69 S HN 0.289 nan 8.310 nan 0.000 0.472 70 I N 1.256 121.595 120.570 -0.385 0.000 2.252 70 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 70 I C 2.703 178.711 176.117 -0.180 0.000 1.102 70 I CA 1.051 62.085 61.300 -0.444 0.000 1.385 70 I CB -0.311 37.500 38.000 -0.315 0.000 1.064 70 I HN 0.215 nan 8.210 nan 0.000 0.414 71 R N 1.118 121.488 120.500 -0.216 0.000 2.083 71 R HA -0.223 4.116 4.340 -0.000 0.000 0.237 71 R C 2.251 178.435 176.300 -0.194 0.000 1.137 71 R CA 1.903 57.837 56.100 -0.276 0.000 0.951 71 R CB -0.283 29.648 30.300 -0.615 0.000 0.851 71 R HN 0.252 nan 8.270 nan 0.000 0.434 72 I N 0.432 120.909 120.570 -0.155 0.000 3.059 72 I HA -0.054 4.116 4.170 -0.000 0.000 0.270 72 I C -0.094 176.020 176.117 -0.005 0.000 1.238 72 I CA 0.997 62.245 61.300 -0.087 0.000 1.478 72 I CB 0.309 38.262 38.000 -0.078 0.000 1.097 72 I HN 0.114 nan 8.210 nan 0.000 0.455 73 D N -0.170 120.263 120.400 0.054 0.000 2.945 73 D HA 0.210 4.849 4.640 -0.000 0.000 0.369 73 D C -1.673 174.762 176.300 0.224 0.000 1.294 73 D CA -1.632 52.469 54.000 0.167 0.000 0.778 73 D CB 0.530 41.477 40.800 0.245 0.000 1.188 73 D HN 0.094 nan 8.370 nan 0.000 0.479 74 P HA -0.184 nan 4.420 nan 0.000 0.217 74 P C 0.762 178.058 177.300 -0.007 0.000 1.148 74 P CA 1.074 64.210 63.100 0.059 0.000 0.828 74 P CB 0.522 32.223 31.700 0.001 0.000 0.783 75 E N -0.937 119.192 120.200 -0.119 0.000 2.338 75 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 75 E C 0.873 177.143 176.600 -0.549 0.000 1.007 75 E CA 1.030 57.228 56.400 -0.337 0.000 0.849 75 E CB -0.957 28.464 29.700 -0.464 0.000 0.774 75 E HN 0.617 nan 8.360 nan 0.000 0.506 76 H N -1.010 118.018 119.070 -0.070 0.000 2.512 76 H HA 0.287 4.843 4.556 -0.000 0.000 0.276 76 H C -0.249 174.788 175.328 -0.485 0.000 1.126 76 H CA -0.188 55.723 56.048 -0.228 0.000 1.060 76 H CB 0.273 29.882 29.762 -0.255 0.000 1.646 76 H HN 0.035 nan 8.280 nan 0.000 0.571 77 H N -0.369 118.720 119.070 0.031 0.000 2.946 77 H HA 0.437 4.993 4.556 -0.000 0.000 0.365 77 H C -0.002 175.327 175.328 0.003 0.000 1.197 77 H CA -0.461 55.601 56.048 0.024 0.000 1.131 77 H CB 2.234 32.008 29.762 0.020 0.000 1.849 77 H HN 0.289 nan 8.280 nan 0.000 0.555 78 T N -2.758 111.881 114.554 0.142 0.000 2.907 78 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 78 T C 1.145 175.882 174.700 0.063 0.000 1.066 78 T CA -0.609 61.535 62.100 0.073 0.000 1.012 78 T CB 0.898 69.795 68.868 0.048 0.000 1.184 78 T HN 0.626 nan 8.240 nan 0.000 0.522 79 C N 0.258 119.584 119.300 0.042 0.000 2.422 79 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 79 C C 2.844 177.857 174.990 0.038 0.000 1.305 79 C CA 1.115 60.155 59.018 0.037 0.000 1.757 79 C CB -1.377 26.380 27.740 0.029 0.000 1.962 79 C HN 1.044 nan 8.230 nan 0.000 0.499 80 Q N 0.729 120.552 119.800 0.038 0.000 2.135 80 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 80 Q C 2.030 178.055 176.000 0.042 0.000 0.981 80 Q CA 1.728 57.554 55.803 0.037 0.000 0.856 80 Q CB -0.029 28.730 28.738 0.034 0.000 0.902 80 Q HN 0.703 nan 8.270 nan 0.000 0.425 81 E N -0.161 120.071 120.200 0.052 0.000 2.028 81 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 81 E C 2.178 178.795 176.600 0.029 0.000 0.988 81 E CA 1.398 57.829 56.400 0.052 0.000 0.799 81 E CB -0.051 29.701 29.700 0.085 0.000 0.755 81 E HN 0.434 nan 8.360 nan 0.000 0.447 82 S N 1.449 117.164 115.700 0.024 0.000 2.368 82 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 82 S C 2.005 176.620 174.600 0.026 0.000 1.030 82 S CA 1.354 59.559 58.200 0.008 0.000 0.999 82 S CB -0.234 62.975 63.200 0.015 0.000 0.844 82 S HN 0.084 nan 8.310 nan 0.000 0.459 83 K N 1.531 121.953 120.400 0.038 0.000 2.097 83 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 83 K C 2.275 178.908 176.600 0.055 0.000 1.049 83 K CA 1.162 57.478 56.287 0.048 0.000 0.933 83 K CB -0.878 31.646 32.500 0.041 0.000 0.717 83 K HN 0.487 nan 8.250 nan 0.000 0.442 84 G N 1.285 110.113 108.800 0.048 0.000 2.422 84 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.218 84 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.218 84 G C 1.453 176.393 174.900 0.067 0.000 1.146 84 G CA 0.832 45.962 45.100 0.050 0.000 0.769 84 G HN 0.252 nan 8.290 nan 0.000 0.547 85 I N 0.263 120.872 120.570 0.066 0.000 2.252 85 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 85 I C 2.744 178.997 176.117 0.227 0.000 1.102 85 I CA 0.462 61.820 61.300 0.097 0.000 1.385 85 I CB -0.274 37.725 38.000 -0.002 0.000 1.064 85 I HN 0.021 nan 8.210 nan 0.000 0.414 86 V N 0.486 120.525 119.914 0.208 0.000 2.295 86 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 86 V C 2.489 178.680 176.094 0.162 0.000 1.049 86 V CA 2.045 64.520 62.300 0.291 0.000 1.024 86 V CB -0.697 31.244 31.823 0.197 0.000 0.648 86 V HN 0.487 nan 8.190 nan 0.000 0.447 87 Q N -0.095 119.767 119.800 0.104 0.000 2.096 87 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 87 Q C 2.326 178.357 176.000 0.052 0.000 0.982 87 Q CA 2.274 58.113 55.803 0.061 0.000 0.850 87 Q CB -0.163 28.604 28.738 0.048 0.000 0.901 87 Q HN 0.756 nan 8.270 nan 0.000 0.422 88 E N -0.247 119.995 120.200 0.071 0.000 2.051 88 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 88 E C 2.068 178.691 176.600 0.037 0.000 0.991 88 E CA 1.234 57.667 56.400 0.056 0.000 0.799 88 E CB -0.061 29.682 29.700 0.072 0.000 0.748 88 E HN 0.103 nan 8.360 nan 0.000 0.449 89 R N 0.673 121.205 120.500 0.054 0.000 2.096 89 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 89 R C 2.256 178.494 176.300 -0.102 0.000 1.127 89 R CA 1.080 57.143 56.100 -0.061 0.000 0.968 89 R CB -0.865 29.294 30.300 -0.235 0.000 0.861 89 R HN 0.312 nan 8.270 nan 0.000 0.440 90 L N 0.789 121.978 121.223 -0.057 0.000 2.046 90 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 90 L C 1.952 178.799 176.870 -0.039 0.000 1.077 90 L CA 1.877 56.685 54.840 -0.054 0.000 0.747 90 L CB -0.526 41.522 42.059 -0.019 0.000 0.896 90 L HN 0.321 nan 8.230 nan 0.000 0.432 91 Q N -0.821 118.968 119.800 -0.019 0.000 2.119 91 Q HA -0.254 4.085 4.340 -0.000 0.000 0.201 91 Q C 2.111 178.098 176.000 -0.021 0.000 0.972 91 Q CA 1.725 57.520 55.803 -0.014 0.000 0.847 91 Q CB -0.227 28.510 28.738 -0.001 0.000 0.903 91 Q HN 0.678 nan 8.270 nan 0.000 0.433 92 E N 0.497 120.680 120.200 -0.028 0.000 2.051 92 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 92 E C 1.968 178.542 176.600 -0.045 0.000 0.991 92 E CA 1.300 57.680 56.400 -0.033 0.000 0.799 92 E CB 0.162 29.840 29.700 -0.036 0.000 0.748 92 E HN 0.144 nan 8.360 nan 0.000 0.449 93 V N 1.644 121.519 119.914 -0.065 0.000 2.295 93 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 93 V C 2.168 178.233 176.094 -0.047 0.000 1.049 93 V CA 2.264 64.523 62.300 -0.068 0.000 1.024 93 V CB -0.648 31.119 31.823 -0.094 0.000 0.648 93 V HN 0.307 nan 8.190 nan 0.000 0.447 94 E N 0.543 120.718 120.200 -0.040 0.000 2.160 94 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 94 E C 2.298 178.884 176.600 -0.023 0.000 0.991 94 E CA 1.320 57.702 56.400 -0.029 0.000 0.810 94 E CB -0.325 29.361 29.700 -0.023 0.000 0.742 94 E HN 0.623 nan 8.360 nan 0.000 0.466 95 A N 1.581 124.388 122.820 -0.022 0.000 1.873 95 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 95 A C 2.129 179.702 177.584 -0.018 0.000 1.186 95 A CA 0.883 52.910 52.037 -0.017 0.000 0.616 95 A CB -0.182 18.810 19.000 -0.014 0.000 0.823 95 A HN -0.010 nan 8.150 nan 0.000 0.442 96 R N -0.196 120.291 120.500 -0.022 0.000 2.096 96 R HA -0.018 4.321 4.340 -0.000 0.000 0.235 96 R C 1.971 178.258 176.300 -0.021 0.000 1.127 96 R CA 1.240 57.327 56.100 -0.022 0.000 0.968 96 R CB -0.814 29.470 30.300 -0.027 0.000 0.861 96 R HN 0.669 nan 8.270 nan 0.000 0.440 97 I N 0.430 120.986 120.570 -0.024 0.000 2.208 97 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 97 I C 2.450 178.557 176.117 -0.016 0.000 1.097 97 I CA 1.404 62.691 61.300 -0.022 0.000 1.363 97 I CB -0.450 37.535 38.000 -0.024 0.000 1.051 97 I HN 0.094 nan 8.210 nan 0.000 0.413 98 A N 0.601 123.413 122.820 -0.015 0.000 1.902 98 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 98 A C 2.196 179.774 177.584 -0.010 0.000 1.181 98 A CA 1.708 53.739 52.037 -0.011 0.000 0.623 98 A CB -0.557 18.437 19.000 -0.010 0.000 0.818 98 A HN 0.473 nan 8.150 nan 0.000 0.443 99 E N -0.030 120.163 120.200 -0.011 0.000 2.051 99 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 99 E C 1.977 178.572 176.600 -0.009 0.000 0.991 99 E CA 1.205 57.600 56.400 -0.009 0.000 0.799 99 E CB -0.356 29.338 29.700 -0.009 0.000 0.748 99 E HN 0.619 nan 8.360 nan 0.000 0.449 100 L N 0.959 122.175 121.223 -0.011 0.000 2.083 100 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 100 L C 2.534 179.399 176.870 -0.009 0.000 1.083 100 L CA 1.256 56.090 54.840 -0.010 0.000 0.752 100 L CB -0.431 41.621 42.059 -0.013 0.000 0.899 100 L HN 0.162 nan 8.230 nan 0.000 0.433 101 Q N -1.010 118.785 119.800 -0.009 0.000 2.167 101 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 101 Q C 2.453 178.449 176.000 -0.006 0.000 0.970 101 Q CA 1.530 57.329 55.803 -0.008 0.000 0.855 101 Q CB -0.109 28.624 28.738 -0.008 0.000 0.911 101 Q HN 0.380 nan 8.270 nan 0.000 0.438 102 S N 0.489 116.186 115.700 -0.006 0.000 2.355 102 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 102 S C 1.957 176.554 174.600 -0.004 0.000 1.031 102 S CA 0.973 59.170 58.200 -0.004 0.000 0.993 102 S CB -0.022 63.176 63.200 -0.004 0.000 0.859 102 S HN 0.276 nan 8.310 nan 0.000 0.453 103 M N 1.028 120.626 119.600 -0.004 0.000 2.117 103 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 103 M C 2.550 178.849 176.300 -0.003 0.000 1.065 103 M CA 1.506 56.804 55.300 -0.003 0.000 1.114 103 M CB -0.525 32.072 32.600 -0.004 0.000 1.361 103 M HN 0.355 nan 8.290 nan 0.000 0.408 104 Q N 1.317 121.114 119.800 -0.004 0.000 2.096 104 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 104 Q C 1.928 177.927 176.000 -0.002 0.000 0.982 104 Q CA 1.855 57.656 55.803 -0.003 0.000 0.850 104 Q CB -0.211 28.524 28.738 -0.005 0.000 0.901 104 Q HN 0.512 nan 8.270 nan 0.000 0.422 105 R N -0.425 120.074 120.500 -0.002 0.000 2.081 105 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 105 R C 2.594 178.894 176.300 0.000 0.000 1.131 105 R CA 1.468 57.567 56.100 -0.001 0.000 0.960 105 R CB -0.145 30.154 30.300 -0.002 0.000 0.856 105 R HN 0.187 nan 8.270 nan 0.000 0.436 106 S N 1.290 116.990 115.700 0.000 0.000 2.355 106 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 106 S C 2.032 176.634 174.600 0.002 0.000 1.031 106 S CA 0.932 59.133 58.200 0.001 0.000 0.993 106 S CB -0.184 63.017 63.200 0.001 0.000 0.859 106 S HN 0.186 nan 8.310 nan 0.000 0.453 107 L N 1.216 122.440 121.223 0.001 0.000 2.079 107 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 107 L C 2.787 179.659 176.870 0.003 0.000 1.081 107 L CA 1.270 56.111 54.840 0.002 0.000 0.752 107 L CB -0.499 41.560 42.059 0.001 0.000 0.896 107 L HN 0.287 nan 8.230 nan 0.000 0.433 108 Q N 0.365 120.167 119.800 0.002 0.000 2.084 108 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 108 Q C 2.268 178.271 176.000 0.004 0.000 0.978 108 Q CA 1.640 57.444 55.803 0.003 0.000 0.844 108 Q CB -0.016 28.723 28.738 0.001 0.000 0.898 108 Q HN 0.286 nan 8.270 nan 0.000 0.426 109 R N -0.595 119.908 120.500 0.005 0.000 2.066 109 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 109 R C 2.394 178.700 176.300 0.009 0.000 1.131 109 R CA 1.396 57.500 56.100 0.006 0.000 0.955 109 R CB -0.419 29.884 30.300 0.005 0.000 0.851 109 R HN 0.297 nan 8.270 nan 0.000 0.432 110 L N 0.671 121.900 121.223 0.009 0.000 2.012 110 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 110 L C 2.286 179.165 176.870 0.014 0.000 1.073 110 L CA 1.570 56.417 54.840 0.011 0.000 0.748 110 L CB -0.592 41.472 42.059 0.009 0.000 0.891 110 L HN 0.261 nan 8.230 nan 0.000 0.431 111 N N 0.081 118.788 118.700 0.011 0.000 2.043 111 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 111 N C 1.467 176.985 175.510 0.013 0.000 1.037 111 N CA 1.781 54.838 53.050 0.012 0.000 0.851 111 N CB -0.028 38.464 38.487 0.008 0.000 1.027 111 N HN 0.197 nan 8.380 nan 0.000 0.422 112 D N -0.459 119.947 120.400 0.011 0.000 2.219 112 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 112 D C 1.541 177.849 176.300 0.013 0.000 0.970 112 D CA 1.028 55.034 54.000 0.010 0.000 0.851 112 D CB -0.338 40.466 40.800 0.007 0.000 0.943 112 D HN 0.484 nan 8.370 nan 0.000 0.488 113 A N -0.096 122.734 122.820 0.017 0.000 2.021 113 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 113 A C 1.349 178.954 177.584 0.034 0.000 1.163 113 A CA 0.052 52.102 52.037 0.022 0.000 0.676 113 A CB -0.179 18.835 19.000 0.023 0.000 0.818 113 A HN 0.364 nan 8.150 nan 0.000 0.453 114 C N 0.700 120.023 119.300 0.037 0.000 2.514 114 C HA 0.340 4.799 4.460 -0.000 0.000 0.392 114 C C 2.292 177.313 174.990 0.052 0.000 1.294 114 C CA -0.662 58.389 59.018 0.055 0.000 1.957 114 C CB -0.517 27.253 27.740 0.048 0.000 2.541 114 C HN 0.736 nan 8.230 nan 0.000 0.569 115 C N 3.840 123.184 119.300 0.072 0.000 2.432 115 C HA 0.237 4.696 4.460 -0.000 0.000 0.280 115 C C 1.991 177.007 174.990 0.044 0.000 1.353 115 C CA 0.631 59.675 59.018 0.044 0.000 1.766 115 C CB -1.878 25.877 27.740 0.026 0.000 1.924 115 C HN 1.954 nan 8.230 nan 0.000 0.509 116 G N 1.309 110.146 108.800 0.063 0.000 2.225 116 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.267 116 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.267 116 G C 0.147 175.076 174.900 0.049 0.000 1.024 116 G CA 1.321 46.450 45.100 0.049 0.000 0.784 116 G HN 1.273 nan 8.290 nan 0.000 0.507 117 T N -4.481 110.115 114.554 0.070 0.000 2.797 117 T HA 0.777 5.127 4.350 -0.000 0.000 0.267 117 T C 1.703 176.457 174.700 0.089 0.000 0.986 117 T CA 0.466 62.603 62.100 0.062 0.000 0.999 117 T CB 1.220 70.113 68.868 0.042 0.000 1.508 117 T HN 1.303 nan 8.240 nan 0.000 0.595 118 A N -0.702 122.166 122.820 0.080 0.000 2.248 118 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 118 A C 1.066 178.737 177.584 0.144 0.000 1.174 118 A CA 0.257 52.345 52.037 0.086 0.000 0.750 118 A CB -1.719 17.317 19.000 0.061 0.000 0.780 118 A HN 0.929 nan 8.150 nan 0.000 0.478 119 H N 1.154 120.252 119.070 0.046 0.000 3.167 119 H HA 0.059 4.615 4.556 -0.000 0.000 0.306 119 H C 0.552 175.944 175.328 0.107 0.000 0.965 119 H CA 0.311 56.406 56.048 0.079 0.000 1.408 119 H CB 0.407 30.210 29.762 0.069 0.000 1.406 119 H HN 0.348 nan 8.280 nan 0.000 0.576 120 S N 3.012 118.766 115.700 0.089 0.000 2.563 120 S HA -0.099 4.370 4.470 -0.000 0.000 0.294 120 S C 1.525 176.026 174.600 -0.164 0.000 1.279 120 S CA 0.060 58.244 58.200 -0.026 0.000 1.069 120 S CB 0.393 63.591 63.200 -0.004 0.000 0.828 120 S HN 0.791 nan 8.310 nan 0.000 0.497 121 S N 4.099 119.725 115.700 -0.123 0.000 2.584 121 S HA -0.065 4.405 4.470 -0.000 0.000 0.240 121 S C 1.516 175.998 174.600 -0.197 0.000 0.975 121 S CA 0.841 58.965 58.200 -0.126 0.000 0.949 121 S CB -0.422 62.734 63.200 -0.074 0.000 0.761 121 S HN 0.612 nan 8.310 nan 0.000 0.536 122 V N 0.237 119.953 119.914 -0.329 0.000 2.720 122 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 122 V C 1.356 177.124 176.094 -0.542 0.000 1.082 122 V CA 1.437 63.451 62.300 -0.476 0.000 1.101 122 V CB -0.985 30.418 31.823 -0.700 0.000 0.693 122 V HN 0.712 nan 8.190 nan 0.000 0.479 123 Y N -2.205 117.969 120.300 -0.210 0.000 2.507 123 Y HA 0.327 4.877 4.550 -0.000 0.000 0.254 123 Y C 1.321 177.132 175.900 -0.147 0.000 1.171 123 Y CA -0.746 57.236 58.100 -0.196 0.000 1.238 123 Y CB 0.100 38.372 38.460 -0.314 0.000 1.148 123 Y HN 0.157 nan 8.280 nan 0.000 0.525 124 C N 2.296 121.574 119.300 -0.036 0.000 2.633 124 C HA 0.033 4.493 4.460 -0.000 0.000 0.415 124 C C 2.132 177.140 174.990 0.029 0.000 1.393 124 C CA 0.663 59.685 59.018 0.007 0.000 1.700 124 C CB -0.504 27.227 27.740 -0.015 0.000 2.541 124 C HN 0.702 nan 8.230 nan 0.000 0.603 125 S N 4.893 120.625 115.700 0.052 0.000 2.423 125 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 125 S C 1.547 176.162 174.600 0.026 0.000 1.014 125 S CA 1.251 59.476 58.200 0.043 0.000 0.965 125 S CB -0.366 62.864 63.200 0.050 0.000 0.785 125 S HN 0.829 nan 8.310 nan 0.000 0.495 126 I N 1.611 122.195 120.570 0.022 0.000 2.179 126 I HA -0.160 4.009 4.170 -0.000 0.000 0.242 126 I C 2.451 178.571 176.117 0.005 0.000 1.088 126 I CA 1.254 62.562 61.300 0.013 0.000 1.357 126 I CB -0.505 37.503 38.000 0.013 0.000 1.051 126 I HN 0.265 nan 8.210 nan 0.000 0.409 127 L N 0.363 121.586 121.223 -0.000 0.000 2.046 127 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 127 L C 2.640 179.506 176.870 -0.006 0.000 1.077 127 L CA 1.569 56.404 54.840 -0.009 0.000 0.747 127 L CB -0.646 41.400 42.059 -0.022 0.000 0.896 127 L HN 0.326 nan 8.230 nan 0.000 0.432 128 E N 0.358 120.557 120.200 -0.001 0.000 2.077 128 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 128 E C 2.216 178.819 176.600 0.005 0.000 0.989 128 E CA 1.239 57.641 56.400 0.003 0.000 0.800 128 E CB 0.015 29.723 29.700 0.013 0.000 0.746 128 E HN 0.454 nan 8.360 nan 0.000 0.452 129 A N 1.023 123.848 122.820 0.007 0.000 1.877 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 129 A C 2.203 179.788 177.584 0.003 0.000 1.186 129 A CA 1.135 53.176 52.037 0.007 0.000 0.620 129 A CB -0.697 18.309 19.000 0.009 0.000 0.822 129 A HN 0.321 nan 8.150 nan 0.000 0.443 130 L N -0.921 120.302 121.223 0.001 0.000 2.191 130 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 130 L C 2.562 179.430 176.870 -0.003 0.000 1.103 130 L CA 1.510 56.349 54.840 -0.001 0.000 0.769 130 L CB -0.353 41.704 42.059 -0.002 0.000 0.908 130 L HN 0.444 nan 8.230 nan 0.000 0.438 131 E N -0.053 120.145 120.200 -0.003 0.000 2.072 131 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 131 E C 1.064 177.663 176.600 -0.002 0.000 0.982 131 E CA 0.727 57.124 56.400 -0.005 0.000 0.803 131 E CB 0.190 29.887 29.700 -0.006 0.000 0.755 131 E HN 0.407 nan 8.360 nan 0.000 0.453 132 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 132 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 132 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 132 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481