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 2f41_1_B DATA FIRST_RESID 73 DATA SEQUENCE EVIGEIIDLE LDDQAISILE IKQEHVFSRN QIARGHHLFA QANSLAVAVI DATA SEQUENCE XXXLALTASA DIRFTRQVKQ GERVVAKAKV TAVEKEKGRT VVEVNSYVGE DATA SEQUENCE EIVFSGRFDM YR 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.590 176.600 -0.017 0.000 1.382 73 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 73 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 74 V N 1.691 121.592 119.914 -0.022 0.000 2.789 74 V HA 0.444 4.559 4.120 -0.009 0.000 0.311 74 V C -0.430 175.646 176.094 -0.031 0.000 1.073 74 V CA -0.921 61.356 62.300 -0.038 0.000 0.921 74 V CB 1.758 33.551 31.823 -0.049 0.000 1.009 74 V HN 0.164 nan 8.190 nan 0.000 0.426 75 I N 4.018 124.564 120.570 -0.040 0.000 2.416 75 I HA 0.663 4.827 4.170 -0.009 0.000 0.288 75 I C 0.905 176.989 176.117 -0.055 0.000 1.051 75 I CA 1.239 62.520 61.300 -0.030 0.000 1.375 75 I CB 0.491 38.483 38.000 -0.013 0.000 1.407 75 I HN 0.993 nan 8.210 nan 0.000 0.516 76 G N 5.405 114.179 108.800 -0.044 0.000 2.782 76 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.228 76 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.228 76 G C -0.489 174.389 174.900 -0.036 0.000 1.372 76 G CA -0.780 44.291 45.100 -0.048 0.000 0.862 76 G HN 0.584 nan 8.290 nan 0.000 0.547 77 E N -0.192 119.989 120.200 -0.032 0.000 2.146 77 E HA 0.473 4.818 4.350 -0.009 0.000 0.282 77 E C 0.860 177.442 176.600 -0.030 0.000 0.989 77 E CA -0.714 55.670 56.400 -0.026 0.000 0.799 77 E CB 0.931 30.620 29.700 -0.018 0.000 1.088 77 E HN 0.437 nan 8.360 nan 0.000 0.397 78 I N 5.151 125.703 120.570 -0.030 0.000 2.662 78 I HA -0.111 4.054 4.170 -0.009 0.000 0.285 78 I C 0.669 176.772 176.117 -0.024 0.000 1.161 78 I CA 0.453 61.735 61.300 -0.031 0.000 1.415 78 I CB 0.424 38.404 38.000 -0.032 0.000 1.385 78 I HN 0.694 nan 8.210 nan 0.000 0.552 79 I N 4.518 125.074 120.570 -0.023 0.000 3.339 79 I HA 0.125 4.290 4.170 -0.009 0.000 0.285 79 I C 0.552 176.658 176.117 -0.018 0.000 1.201 79 I CA 0.798 62.087 61.300 -0.018 0.000 1.434 79 I CB -0.252 37.738 38.000 -0.017 0.000 1.152 79 I HN 0.536 nan 8.210 nan 0.000 0.443 80 D N -0.076 120.312 120.400 -0.020 0.000 2.977 80 D HA 0.508 5.142 4.640 -0.009 0.000 0.220 80 D C -1.667 174.620 176.300 -0.022 0.000 1.267 80 D CA -0.223 53.765 54.000 -0.019 0.000 0.884 80 D CB 1.823 42.613 40.800 -0.018 0.000 1.667 80 D HN -0.185 nan 8.370 nan 0.000 0.536 81 L N 2.408 123.619 121.223 -0.021 0.000 2.555 81 L HA 0.673 5.008 4.340 -0.009 0.000 0.264 81 L C -1.273 175.585 176.870 -0.020 0.000 0.972 81 L CA -0.193 54.633 54.840 -0.023 0.000 0.876 81 L CB 1.322 43.366 42.059 -0.025 0.000 1.216 81 L HN 0.504 nan 8.230 nan 0.000 0.415 82 E N 5.822 126.010 120.200 -0.019 0.000 2.121 82 E HA 0.511 4.855 4.350 -0.009 0.000 0.255 82 E C -0.517 176.072 176.600 -0.019 0.000 0.906 82 E CA -0.499 55.891 56.400 -0.017 0.000 0.745 82 E CB 0.748 30.440 29.700 -0.014 0.000 1.155 82 E HN 0.747 nan 8.360 nan 0.000 0.424 83 L N 2.096 123.308 121.223 -0.019 0.000 2.559 83 L HA 0.050 4.384 4.340 -0.009 0.000 0.282 83 L C 0.207 177.066 176.870 -0.019 0.000 1.232 83 L CA 0.290 55.117 54.840 -0.020 0.000 0.885 83 L CB 0.394 42.442 42.059 -0.018 0.000 1.131 83 L HN 0.743 nan 8.230 nan 0.000 0.498 84 D N 1.103 121.490 120.400 -0.022 0.000 2.945 84 D HA -0.225 4.410 4.640 -0.009 0.000 0.225 84 D C 0.138 176.427 176.300 -0.018 0.000 1.158 84 D CA 1.480 55.468 54.000 -0.021 0.000 0.805 84 D CB -0.478 40.312 40.800 -0.018 0.000 1.098 84 D HN 0.876 nan 8.370 nan 0.000 0.426 85 D N -0.776 119.613 120.400 -0.018 0.000 2.714 85 D HA 0.076 4.711 4.640 -0.009 0.000 0.136 85 D C -0.163 176.129 176.300 -0.013 0.000 1.483 85 D CA 1.226 55.218 54.000 -0.014 0.000 1.530 85 D CB 0.422 41.214 40.800 -0.012 0.000 1.795 85 D HN 0.317 nan 8.370 nan 0.000 0.226 86 Q N -0.238 119.553 119.800 -0.015 0.000 2.575 86 Q HA 0.807 5.142 4.340 -0.009 0.000 0.290 86 Q C -1.760 174.228 176.000 -0.020 0.000 0.963 86 Q CA -1.199 54.596 55.803 -0.015 0.000 0.783 86 Q CB 2.279 31.013 28.738 -0.007 0.000 1.467 86 Q HN 0.276 nan 8.270 nan 0.000 0.402 87 A N 0.928 123.735 122.820 -0.022 0.000 2.594 87 A HA 0.839 5.154 4.320 -0.009 0.000 0.295 87 A C -1.559 176.012 177.584 -0.023 0.000 1.071 87 A CA -0.753 51.267 52.037 -0.028 0.000 0.685 87 A CB 1.458 20.432 19.000 -0.043 0.000 1.285 87 A HN 0.654 nan 8.150 nan 0.000 0.405 88 I N 1.502 122.058 120.570 -0.023 0.000 2.533 88 I HA 0.572 4.737 4.170 -0.009 0.000 0.290 88 I C 0.082 176.184 176.117 -0.026 0.000 1.056 88 I CA -0.515 60.775 61.300 -0.017 0.000 1.057 88 I CB 2.425 40.418 38.000 -0.010 0.000 1.240 88 I HN 0.783 nan 8.210 nan 0.000 0.423 89 S N 6.621 122.304 115.700 -0.028 0.000 2.599 89 S HA 0.753 5.218 4.470 -0.009 0.000 0.287 89 S C -1.126 173.457 174.600 -0.029 0.000 1.105 89 S CA -0.765 57.413 58.200 -0.037 0.000 0.899 89 S CB 2.442 65.607 63.200 -0.058 0.000 1.100 89 S HN 0.387 nan 8.310 nan 0.000 0.482 90 I N 2.171 122.723 120.570 -0.030 0.000 2.465 90 I HA 0.522 4.687 4.170 -0.009 0.000 0.291 90 I C -1.312 174.780 176.117 -0.041 0.000 1.014 90 I CA -0.699 60.586 61.300 -0.025 0.000 1.093 90 I CB 1.577 39.569 38.000 -0.014 0.000 1.267 90 I HN 0.750 nan 8.210 nan 0.000 0.431 91 L N 5.562 126.752 121.223 -0.054 0.000 2.372 91 L HA 0.560 4.895 4.340 -0.009 0.000 0.274 91 L C 0.270 177.096 176.870 -0.074 0.000 0.988 91 L CA -0.117 54.670 54.840 -0.088 0.000 0.833 91 L CB 1.531 43.496 42.059 -0.158 0.000 1.236 91 L HN 0.780 nan 8.230 nan 0.000 0.410 92 E N 4.984 125.163 120.200 -0.036 0.000 2.194 92 E HA 0.423 4.767 4.350 -0.009 0.000 0.284 92 E C -0.508 176.107 176.600 0.024 0.000 1.035 92 E CA -0.441 55.958 56.400 -0.001 0.000 0.836 92 E CB 0.608 30.320 29.700 0.020 0.000 1.070 92 E HN 0.590 nan 8.360 nan 0.000 0.401 93 I N 2.703 123.286 120.570 0.021 0.000 2.421 93 I HA 0.442 4.607 4.170 -0.009 0.000 0.291 93 I C 1.019 177.238 176.117 0.169 0.000 1.089 93 I CA 0.738 62.096 61.300 0.098 0.000 1.354 93 I CB 0.715 38.732 38.000 0.028 0.000 1.413 93 I HN 0.743 nan 8.210 nan 0.000 0.513 94 K N 4.729 125.301 120.400 0.287 0.000 2.400 94 K HA 0.455 4.769 4.320 -0.009 0.000 0.249 94 K C 0.860 177.434 176.600 -0.043 0.000 1.069 94 K CA -0.370 55.948 56.287 0.052 0.000 0.965 94 K CB 0.135 32.617 32.500 -0.029 0.000 1.365 94 K HN 0.505 nan 8.250 nan 0.000 0.539 95 Q N 0.412 120.156 119.800 -0.093 0.000 2.124 95 Q HA -0.171 4.164 4.340 -0.009 0.000 0.202 95 Q C 1.654 177.557 176.000 -0.162 0.000 0.977 95 Q CA 2.177 57.925 55.803 -0.091 0.000 0.850 95 Q CB -0.047 28.646 28.738 -0.074 0.000 0.901 95 Q HN 0.833 nan 8.270 nan 0.000 0.429 96 E N 0.031 120.041 120.200 -0.316 0.000 2.409 96 E HA -0.134 4.211 4.350 -0.009 0.000 0.198 96 E C 1.101 177.444 176.600 -0.427 0.000 1.024 96 E CA 0.800 56.964 56.400 -0.394 0.000 0.861 96 E CB -0.076 29.305 29.700 -0.533 0.000 0.788 96 E HN 0.471 nan 8.360 nan 0.000 0.521 97 H N -0.021 118.943 119.070 -0.178 0.000 2.652 97 H HA 0.192 4.743 4.556 -0.009 0.000 0.274 97 H C 0.547 175.850 175.328 -0.042 0.000 1.021 97 H CA 0.191 56.116 56.048 -0.204 0.000 1.187 97 H CB 0.441 30.058 29.762 -0.242 0.000 1.505 97 H HN 0.074 nan 8.280 nan 0.000 0.530 98 V N -2.345 117.563 119.914 -0.010 0.000 2.960 98 V HA 0.462 4.577 4.120 -0.009 0.000 0.315 98 V C -0.222 175.796 176.094 -0.127 0.000 1.087 98 V CA -1.253 61.023 62.300 -0.040 0.000 0.982 98 V CB 1.754 33.603 31.823 0.044 0.000 1.039 98 V HN -0.151 nan 8.190 nan 0.000 0.437 99 F N 2.336 122.313 119.950 0.046 0.000 2.495 99 F HA 0.321 4.843 4.527 -0.009 0.000 0.365 99 F C 2.057 177.872 175.800 0.025 0.000 1.090 99 F CA 0.762 58.781 58.000 0.031 0.000 1.235 99 F CB 1.580 40.590 39.000 0.017 0.000 1.119 99 F HN 0.823 nan 8.300 nan 0.000 0.562 100 S N 2.433 118.250 115.700 0.195 0.000 2.382 100 S HA -0.223 4.242 4.470 -0.009 0.000 0.228 100 S C 2.459 177.124 174.600 0.108 0.000 1.027 100 S CA 1.016 59.285 58.200 0.115 0.000 0.991 100 S CB -0.702 62.549 63.200 0.084 0.000 0.823 100 S HN 0.760 nan 8.310 nan 0.000 0.469 101 R N 3.089 123.662 120.500 0.123 0.000 2.080 101 R HA -0.102 4.233 4.340 -0.009 0.000 0.236 101 R C 1.837 178.174 176.300 0.061 0.000 1.137 101 R CA 2.108 58.248 56.100 0.067 0.000 0.943 101 R CB -1.949 28.369 30.300 0.030 0.000 0.846 101 R HN 0.956 nan 8.270 nan 0.000 0.431 102 N N -1.936 116.816 118.700 0.086 0.000 2.171 102 N HA 0.026 4.760 4.740 -0.009 0.000 0.212 102 N C -0.342 175.221 175.510 0.088 0.000 1.184 102 N CA 0.226 53.317 53.050 0.068 0.000 0.888 102 N CB 0.867 39.381 38.487 0.045 0.000 1.038 102 N HN 0.373 nan 8.380 nan 0.000 0.517 103 Q N -0.269 119.598 119.800 0.112 0.000 2.475 103 Q HA -0.144 4.190 4.340 -0.009 0.000 0.280 103 Q C -0.830 175.235 176.000 0.108 0.000 1.234 103 Q CA 0.705 56.566 55.803 0.097 0.000 0.873 103 Q CB -1.868 26.909 28.738 0.064 0.000 1.256 103 Q HN 0.486 nan 8.270 nan 0.000 0.475 104 I N 0.012 120.679 120.570 0.162 0.000 2.377 104 I HA 0.511 4.676 4.170 -0.009 0.000 0.293 104 I C 0.902 177.138 176.117 0.198 0.000 0.987 104 I CA -1.273 60.131 61.300 0.174 0.000 1.185 104 I CB 1.358 39.467 38.000 0.182 0.000 1.341 104 I HN 0.167 nan 8.210 nan 0.000 0.455 105 A N 7.761 130.657 122.820 0.127 0.000 2.462 105 A HA 0.293 4.607 4.320 -0.009 0.000 0.243 105 A C 0.558 178.164 177.584 0.036 0.000 1.076 105 A CA -0.292 51.797 52.037 0.086 0.000 0.773 105 A CB 0.152 19.201 19.000 0.080 0.000 1.010 105 A HN 0.680 nan 8.150 nan 0.000 0.493 106 R N 1.833 122.249 120.500 -0.139 0.000 2.490 106 R HA 0.221 4.556 4.340 -0.009 0.000 0.280 106 R C 1.489 177.575 176.300 -0.356 0.000 1.077 106 R CA 0.397 56.279 56.100 -0.362 0.000 1.065 106 R CB 0.567 30.355 30.300 -0.853 0.000 1.003 106 R HN 0.863 nan 8.270 nan 0.000 0.470 107 G N 2.275 110.906 108.800 -0.281 0.000 2.432 107 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.219 107 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.219 107 G C 1.239 176.150 174.900 0.019 0.000 1.135 107 G CA 0.546 45.491 45.100 -0.258 0.000 0.767 107 G HN 0.877 nan 8.290 nan 0.000 0.550 108 H N -0.576 118.462 119.070 -0.053 0.000 2.489 108 H HA -0.063 4.488 4.556 -0.008 0.000 0.293 108 H C 1.832 177.196 175.328 0.060 0.000 1.066 108 H CA 1.298 57.366 56.048 0.032 0.000 1.305 108 H CB -0.512 29.201 29.762 -0.081 0.000 1.386 108 H HN 0.380 nan 8.280 nan 0.000 0.551 109 H N 0.573 119.562 119.070 -0.134 0.000 2.389 109 H HA -0.025 4.526 4.556 -0.008 0.000 0.299 109 H C 2.402 177.699 175.328 -0.052 0.000 1.081 109 H CA 0.859 56.870 56.048 -0.061 0.000 1.345 109 H CB -0.047 29.615 29.762 -0.166 0.000 1.393 109 H HN 0.281 nan 8.280 nan 0.000 0.520 110 L N -0.163 121.118 121.223 0.097 0.000 2.027 110 L HA -0.131 4.204 4.340 -0.009 0.000 0.206 110 L C 2.447 179.156 176.870 -0.268 0.000 1.074 110 L CA 1.118 55.924 54.840 -0.058 0.000 0.745 110 L CB -0.851 41.287 42.059 0.131 0.000 0.898 110 L HN 0.091 nan 8.230 nan 0.000 0.433 111 F N 0.243 120.147 119.950 -0.077 0.000 2.095 111 F HA -0.273 4.250 4.527 -0.007 0.000 0.298 111 F C 2.355 178.149 175.800 -0.010 0.000 1.104 111 F CA 1.443 59.435 58.000 -0.013 0.000 1.232 111 F CB -0.432 38.740 39.000 0.287 0.000 0.987 111 F HN 0.053 nan 8.300 nan 0.000 0.475 112 A N -0.138 122.763 122.820 0.135 0.000 1.902 112 A HA -0.271 4.044 4.320 -0.009 0.000 0.217 112 A C 2.248 179.751 177.584 -0.135 0.000 1.181 112 A CA 1.783 53.852 52.037 0.053 0.000 0.623 112 A CB -1.122 17.998 19.000 0.200 0.000 0.818 112 A HN 0.622 nan 8.150 nan 0.000 0.443 113 Q N -0.472 119.237 119.800 -0.152 0.000 2.030 113 Q HA -0.177 4.158 4.340 -0.009 0.000 0.204 113 Q C 2.226 178.049 176.000 -0.296 0.000 0.986 113 Q CA 1.974 57.659 55.803 -0.196 0.000 0.843 113 Q CB -0.378 28.246 28.738 -0.191 0.000 0.904 113 Q HN 0.585 nan 8.270 nan 0.000 0.420 114 A N 1.224 123.786 122.820 -0.429 0.000 1.877 114 A HA -0.242 4.072 4.320 -0.009 0.000 0.216 114 A C 1.921 179.073 177.584 -0.720 0.000 1.186 114 A CA 1.663 53.408 52.037 -0.487 0.000 0.620 114 A CB -1.112 17.617 19.000 -0.452 0.000 0.822 114 A HN 0.693 nan 8.150 nan 0.000 0.443 115 N N 0.032 118.224 118.700 -0.848 0.000 2.120 115 N HA -0.182 4.552 4.740 -0.009 0.000 0.188 115 N C 1.965 177.156 175.510 -0.532 0.000 1.024 115 N CA 1.948 54.440 53.050 -0.930 0.000 0.852 115 N CB -0.082 37.954 38.487 -0.752 0.000 1.003 115 N HN 0.548 nan 8.380 nan 0.000 0.424 116 S N 0.534 116.030 115.700 -0.341 0.000 2.406 116 S HA -0.098 4.367 4.470 -0.009 0.000 0.228 116 S C 2.042 176.522 174.600 -0.199 0.000 1.020 116 S CA 0.316 58.395 58.200 -0.202 0.000 0.965 116 S CB -0.404 62.721 63.200 -0.126 0.000 0.798 116 S HN 0.273 nan 8.310 nan 0.000 0.488 117 L N 2.138 123.215 121.223 -0.243 0.000 2.093 117 L HA 0.215 4.549 4.340 -0.009 0.000 0.208 117 L C 2.697 179.434 176.870 -0.222 0.000 1.085 117 L CA 1.559 56.278 54.840 -0.202 0.000 0.755 117 L CB -1.281 40.663 42.059 -0.192 0.000 0.904 117 L HN 0.370 nan 8.230 nan 0.000 0.435 118 A N -1.373 121.236 122.820 -0.352 0.000 1.933 118 A HA -0.143 4.172 4.320 -0.009 0.000 0.218 118 A C 2.270 179.735 177.584 -0.198 0.000 1.175 118 A CA 1.923 53.765 52.037 -0.326 0.000 0.628 118 A CB -0.979 17.662 19.000 -0.599 0.000 0.814 118 A HN 0.287 nan 8.150 nan 0.000 0.444 119 V N -0.295 119.507 119.914 -0.187 0.000 2.358 119 V HA -0.199 3.915 4.120 -0.009 0.000 0.246 119 V C 3.045 179.091 176.094 -0.081 0.000 1.047 119 V CA 1.751 63.989 62.300 -0.104 0.000 1.035 119 V CB -1.113 30.660 31.823 -0.084 0.000 0.658 119 V HN 0.611 nan 8.190 nan 0.000 0.452 120 A N 0.743 123.508 122.820 -0.093 0.000 1.908 120 A HA -0.172 4.143 4.320 -0.009 0.000 0.218 120 A C 2.277 179.825 177.584 -0.059 0.000 1.181 120 A CA 2.174 54.169 52.037 -0.070 0.000 0.627 120 A CB -0.796 18.160 19.000 -0.074 0.000 0.818 120 A HN 0.632 nan 8.150 nan 0.000 0.445 121 V N -1.785 118.088 119.914 -0.069 0.000 3.078 121 V HA -0.016 4.098 4.120 -0.009 0.000 0.265 121 V C 1.057 177.126 176.094 -0.042 0.000 1.122 121 V CA 0.256 62.524 62.300 -0.052 0.000 1.141 121 V CB -1.371 30.421 31.823 -0.052 0.000 0.735 121 V HN 0.342 nan 8.190 nan 0.000 0.498 127 A N 1.484 124.316 122.820 0.020 0.000 2.479 127 A HA 1.242 5.557 4.320 -0.009 0.000 0.296 127 A C -0.243 177.370 177.584 0.047 0.000 1.121 127 A CA -0.101 51.956 52.037 0.034 0.000 0.743 127 A CB 1.677 20.686 19.000 0.016 0.000 1.323 127 A HN 2.769 nan 8.150 nan 0.000 0.415 128 L N -0.240 121.032 121.223 0.082 0.000 2.401 128 L HA 0.890 5.225 4.340 -0.009 0.000 0.266 128 L C 0.201 177.160 176.870 0.148 0.000 0.991 128 L CA -0.710 54.192 54.840 0.104 0.000 0.818 128 L CB 0.988 43.112 42.059 0.109 0.000 1.321 128 L HN 0.851 nan 8.230 nan 0.000 0.413 129 T N 1.653 116.302 114.554 0.157 0.000 2.869 129 T HA 0.549 4.893 4.350 -0.009 0.000 0.295 129 T C 1.302 176.144 174.700 0.238 0.000 0.987 129 T CA 0.599 62.830 62.100 0.219 0.000 1.109 129 T CB 1.475 70.502 68.868 0.266 0.000 0.932 129 T HN 1.350 nan 8.240 nan 0.000 0.518 130 A N 2.820 125.813 122.820 0.287 0.000 2.013 130 A HA 0.498 4.812 4.320 -0.009 0.000 0.204 130 A C 1.148 178.840 177.584 0.179 0.000 1.262 130 A CA 0.445 52.625 52.037 0.239 0.000 0.800 130 A CB 0.125 19.331 19.000 0.343 0.000 0.909 130 A HN 0.885 nan 8.150 nan 0.000 0.472 131 S N -2.863 112.951 115.700 0.190 0.000 2.703 131 S HA 0.789 5.254 4.470 -0.009 0.000 0.273 131 S C -0.787 173.867 174.600 0.089 0.000 1.178 131 S CA -0.050 58.224 58.200 0.125 0.000 0.838 131 S CB 0.998 64.246 63.200 0.081 0.000 1.178 131 S HN 1.847 nan 8.310 nan 0.000 0.494 132 A N 0.219 123.036 122.820 -0.005 0.000 2.594 132 A HA 0.719 5.034 4.320 -0.009 0.000 0.296 132 A C -2.231 175.252 177.584 -0.168 0.000 1.056 132 A CA -0.475 51.447 52.037 -0.193 0.000 0.693 132 A CB 1.558 20.386 19.000 -0.287 0.000 1.278 132 A HN 0.812 nan 8.150 nan 0.000 0.408 133 D N 1.739 121.988 120.400 -0.251 0.000 2.549 133 D HA 0.636 5.270 4.640 -0.009 0.000 0.251 133 D C -0.847 175.291 176.300 -0.270 0.000 1.153 133 D CA -0.003 53.885 54.000 -0.186 0.000 0.861 133 D CB 1.228 41.948 40.800 -0.134 0.000 1.207 133 D HN 0.715 nan 8.370 nan 0.000 0.543 134 I N -0.063 120.359 120.570 -0.247 0.000 2.934 134 I HA 0.726 4.891 4.170 -0.009 0.000 0.306 134 I C -1.105 174.747 176.117 -0.442 0.000 1.110 134 I CA -1.140 59.907 61.300 -0.422 0.000 1.019 134 I CB 2.644 40.494 38.000 -0.250 0.000 1.227 134 I HN 0.070 nan 8.210 nan 0.000 0.434 135 R N 3.112 123.161 120.500 -0.750 0.000 2.515 135 R HA 0.558 4.892 4.340 -0.009 0.000 0.291 135 R C -2.222 173.713 176.300 -0.608 0.000 1.046 135 R CA -0.334 55.479 56.100 -0.478 0.000 0.914 135 R CB 1.347 31.446 30.300 -0.334 0.000 1.191 135 R HN 0.600 nan 8.270 nan 0.000 0.435 136 F N 2.964 122.860 119.950 -0.090 0.000 2.411 136 F HA 0.336 4.857 4.527 -0.010 0.000 0.355 136 F C 1.175 176.976 175.800 0.001 0.000 1.117 136 F CA -0.223 57.795 58.000 0.029 0.000 1.139 136 F CB 1.976 41.041 39.000 0.108 0.000 1.120 136 F HN 0.529 nan 8.300 nan 0.000 0.493 137 T N 1.326 115.961 114.554 0.135 0.000 3.115 137 T HA 0.223 4.568 4.350 -0.009 0.000 0.235 137 T C 1.234 175.989 174.700 0.090 0.000 0.999 137 T CA 0.395 62.535 62.100 0.067 0.000 1.276 137 T CB -0.102 68.764 68.868 -0.003 0.000 0.967 137 T HN 0.514 nan 8.240 nan 0.000 0.420 138 R N 1.565 122.121 120.500 0.094 0.000 2.486 138 R HA 0.782 5.117 4.340 -0.009 0.000 0.286 138 R C 0.159 176.529 176.300 0.116 0.000 0.999 138 R CA -0.322 55.831 56.100 0.089 0.000 0.993 138 R CB -1.177 29.165 30.300 0.070 0.000 1.084 138 R HN 0.658 nan 8.270 nan 0.000 0.487 139 Q N 0.623 120.479 119.800 0.092 0.000 2.286 139 Q HA 0.459 4.793 4.340 -0.009 0.000 0.290 139 Q C 0.024 176.080 176.000 0.092 0.000 1.049 139 Q CA 0.186 56.044 55.803 0.092 0.000 0.923 139 Q CB 0.547 29.326 28.738 0.068 0.000 1.183 139 Q HN 0.797 nan 8.270 nan 0.000 0.383 140 V N 2.012 121.987 119.914 0.102 0.000 2.481 140 V HA 0.764 4.879 4.120 -0.009 0.000 0.286 140 V C 0.624 176.765 176.094 0.079 0.000 1.042 140 V CA -0.125 62.227 62.300 0.086 0.000 0.928 140 V CB 0.976 32.850 31.823 0.085 0.000 0.986 140 V HN 1.155 nan 8.190 nan 0.000 0.462 141 K N 3.213 123.653 120.400 0.067 0.000 2.118 141 K HA 0.603 4.918 4.320 -0.009 0.000 0.254 141 K C -0.044 176.591 176.600 0.058 0.000 0.961 141 K CA -0.734 55.592 56.287 0.064 0.000 0.876 141 K CB 0.989 33.521 32.500 0.054 0.000 1.077 141 K HN 0.797 nan 8.250 nan 0.000 0.440 142 Q N -0.154 119.682 119.800 0.060 0.000 2.395 142 Q HA 0.343 4.678 4.340 -0.009 0.000 0.271 142 Q C 1.112 177.138 176.000 0.044 0.000 1.026 142 Q CA 1.865 57.701 55.803 0.055 0.000 0.900 142 Q CB 0.249 29.017 28.738 0.050 0.000 1.266 142 Q HN 1.376 nan 8.270 nan 0.000 0.430 143 G N 2.431 111.255 108.800 0.041 0.000 2.241 143 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.244 143 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.244 143 G C -0.321 174.597 174.900 0.030 0.000 0.998 143 G CA 0.286 45.405 45.100 0.032 0.000 0.621 143 G HN 0.662 nan 8.290 nan 0.000 0.519 144 E N 0.940 121.160 120.200 0.033 0.000 2.366 144 E HA 0.580 4.924 4.350 -0.009 0.000 0.266 144 E C 0.668 177.280 176.600 0.019 0.000 1.051 144 E CA 0.096 56.514 56.400 0.030 0.000 0.884 144 E CB 0.458 30.180 29.700 0.037 0.000 1.006 144 E HN 0.639 nan 8.360 nan 0.000 0.417 145 R N 1.769 122.281 120.500 0.020 0.000 2.207 145 R HA 0.365 4.700 4.340 -0.009 0.000 0.334 145 R C -0.594 175.718 176.300 0.020 0.000 1.013 145 R CA -0.537 55.570 56.100 0.012 0.000 0.858 145 R CB 0.410 30.718 30.300 0.014 0.000 1.094 145 R HN 0.345 nan 8.270 nan 0.000 0.457 146 V N 3.733 123.649 119.914 0.004 0.000 2.350 146 V HA 0.323 4.438 4.120 -0.009 0.000 0.276 146 V C 0.019 176.124 176.094 0.019 0.000 1.028 146 V CA -0.893 61.418 62.300 0.017 0.000 0.860 146 V CB 1.634 33.448 31.823 -0.014 0.000 0.990 146 V HN 0.646 nan 8.190 nan 0.000 0.453 147 V N 4.848 124.803 119.914 0.068 0.000 2.385 147 V HA 0.660 4.775 4.120 -0.009 0.000 0.269 147 V C 0.601 176.764 176.094 0.115 0.000 1.043 147 V CA -0.400 61.945 62.300 0.075 0.000 0.906 147 V CB 1.127 33.005 31.823 0.091 0.000 0.995 147 V HN 0.926 nan 8.190 nan 0.000 0.467 148 A N 5.494 128.344 122.820 0.049 0.000 2.305 148 A HA 0.781 5.096 4.320 -0.009 0.000 0.322 148 A C -0.070 177.546 177.584 0.053 0.000 1.187 148 A CA -0.732 51.330 52.037 0.041 0.000 0.825 148 A CB 0.738 19.706 19.000 -0.053 0.000 1.164 148 A HN 0.821 nan 8.150 nan 0.000 0.498 149 K N 1.753 122.211 120.400 0.096 0.000 2.559 149 K HA 0.546 4.861 4.320 -0.009 0.000 0.249 149 K C -0.689 175.949 176.600 0.064 0.000 0.958 149 K CA -0.227 56.111 56.287 0.084 0.000 0.901 149 K CB 2.060 34.646 32.500 0.144 0.000 1.124 149 K HN 0.766 nan 8.250 nan 0.000 0.437 150 A N 2.147 124.976 122.820 0.016 0.000 2.301 150 A HA 0.743 5.058 4.320 -0.009 0.000 0.312 150 A C -0.470 177.119 177.584 0.009 0.000 1.182 150 A CA -0.578 51.460 52.037 0.001 0.000 0.826 150 A CB 0.736 19.704 19.000 -0.053 0.000 1.134 150 A HN 0.652 nan 8.150 nan 0.000 0.501 151 K N 1.667 122.079 120.400 0.021 0.000 2.507 151 K HA 0.628 4.943 4.320 -0.009 0.000 0.251 151 K C -0.946 175.662 176.600 0.013 0.000 0.943 151 K CA -0.581 55.715 56.287 0.015 0.000 0.794 151 K CB 1.376 33.891 32.500 0.024 0.000 1.188 151 K HN 0.946 nan 8.250 nan 0.000 0.428 152 V N 3.188 123.102 119.914 0.001 0.000 2.479 152 V HA 0.201 4.316 4.120 -0.009 0.000 0.281 152 V C 1.585 177.680 176.094 0.001 0.000 1.031 152 V CA 0.968 63.266 62.300 -0.003 0.000 1.038 152 V CB 0.904 32.719 31.823 -0.014 0.000 0.981 152 V HN 1.087 nan 8.190 nan 0.000 0.478 153 T N 1.141 115.697 114.554 0.003 0.000 2.985 153 T HA 0.613 4.958 4.350 -0.009 0.000 0.254 153 T C 0.299 174.997 174.700 -0.003 0.000 1.021 153 T CA 0.452 62.555 62.100 0.004 0.000 0.957 153 T CB 0.561 69.436 68.868 0.011 0.000 1.047 153 T HN 1.030 nan 8.240 nan 0.000 0.511 154 A N 0.465 123.279 122.820 -0.011 0.000 2.594 154 A HA 0.681 4.996 4.320 -0.009 0.000 0.296 154 A C -1.580 175.986 177.584 -0.030 0.000 1.061 154 A CA -0.738 51.289 52.037 -0.017 0.000 0.689 154 A CB 1.585 20.576 19.000 -0.015 0.000 1.280 154 A HN 0.381 nan 8.150 nan 0.000 0.406 155 V N 0.021 119.918 119.914 -0.029 0.000 2.789 155 V HA 0.856 4.971 4.120 -0.009 0.000 0.311 155 V C 0.175 176.251 176.094 -0.030 0.000 1.073 155 V CA -0.004 62.273 62.300 -0.039 0.000 0.921 155 V CB 1.526 33.331 31.823 -0.030 0.000 1.009 155 V HN 1.376 nan 8.190 nan 0.000 0.426 156 E N 2.047 122.225 120.200 -0.037 0.000 2.256 156 E HA 0.578 4.923 4.350 -0.009 0.000 0.243 156 E C 0.791 177.387 176.600 -0.007 0.000 0.925 156 E CA -0.048 56.343 56.400 -0.015 0.000 0.748 156 E CB 1.034 30.731 29.700 -0.005 0.000 1.206 156 E HN 0.985 nan 8.360 nan 0.000 0.428 157 K N 0.702 121.100 120.400 -0.003 0.000 2.001 157 K HA -0.185 4.129 4.320 -0.009 0.000 0.223 157 K C 2.310 178.918 176.600 0.013 0.000 1.055 157 K CA 3.327 59.615 56.287 0.002 0.000 0.965 157 K CB -1.724 nan 32.500 nan 0.000 0.730 157 K HN 1.299 nan 8.250 nan 0.000 0.449 158 E N -0.442 119.768 120.200 0.017 0.000 2.090 158 E HA -0.286 4.059 4.350 -0.009 0.000 0.242 158 E C 2.430 179.054 176.600 0.040 0.000 0.988 158 E CA 3.585 60.000 56.400 0.026 0.000 0.921 158 E CB -1.653 nan 29.700 nan 0.000 0.848 158 E HN 1.200 nan 8.360 nan 0.000 0.553 159 K N 0.186 120.621 120.400 0.058 0.000 2.616 159 K HA 0.373 4.687 4.320 -0.009 0.000 0.192 159 K C 2.024 178.698 176.600 0.123 0.000 1.031 159 K CA 1.468 57.816 56.287 0.101 0.000 1.004 159 K CB -1.409 31.178 32.500 0.145 0.000 0.810 159 K HN 2.039 nan 8.250 nan 0.000 0.497 160 G N -1.398 107.440 108.800 0.063 0.000 2.323 160 G HA2 0.046 4.001 3.960 -0.009 0.000 0.292 160 G HA3 0.046 4.001 3.960 -0.009 0.000 0.292 160 G C 0.189 175.077 174.900 -0.019 0.000 1.040 160 G CA 0.749 45.874 45.100 0.042 0.000 0.942 160 G HN 1.426 nan 8.290 nan 0.000 0.506 161 R N -0.741 119.685 120.500 -0.123 0.000 2.494 161 R HA 0.898 5.233 4.340 -0.009 0.000 0.305 161 R C -0.062 176.072 176.300 -0.276 0.000 0.959 161 R CA 0.357 56.199 56.100 -0.431 0.000 0.864 161 R CB 1.376 31.403 30.300 -0.454 0.000 1.159 161 R HN 0.651 nan 8.270 nan 0.000 0.446 162 T N 1.197 115.570 114.554 -0.301 0.000 2.886 162 T HA 0.549 4.893 4.350 -0.009 0.000 0.292 162 T C -0.782 173.838 174.700 -0.133 0.000 1.012 162 T CA -0.533 61.472 62.100 -0.157 0.000 0.982 162 T CB 1.745 70.551 68.868 -0.103 0.000 1.018 162 T HN 0.452 nan 8.240 nan 0.000 0.451 163 V N 3.312 123.185 119.914 -0.068 0.000 2.435 163 V HA 0.562 4.677 4.120 -0.009 0.000 0.290 163 V C -0.290 175.815 176.094 0.019 0.000 1.030 163 V CA -0.691 61.601 62.300 -0.014 0.000 0.881 163 V CB 1.683 33.500 31.823 -0.009 0.000 0.983 163 V HN 0.712 nan 8.190 nan 0.000 0.445 164 V N 3.268 123.225 119.914 0.073 0.000 2.448 164 V HA 0.705 4.820 4.120 -0.009 0.000 0.295 164 V C 0.293 176.485 176.094 0.163 0.000 1.025 164 V CA -0.501 61.847 62.300 0.080 0.000 0.859 164 V CB 1.598 33.436 31.823 0.026 0.000 0.988 164 V HN 1.041 nan 8.190 nan 0.000 0.431 165 E N 3.206 123.474 120.200 0.114 0.000 2.175 165 E HA 0.686 5.030 4.350 -0.009 0.000 0.278 165 E C -0.930 175.758 176.600 0.147 0.000 0.969 165 E CA -0.493 55.986 56.400 0.132 0.000 0.796 165 E CB 1.928 31.669 29.700 0.067 0.000 1.104 165 E HN 0.576 nan 8.360 nan 0.000 0.395 166 V N 3.698 123.745 119.914 0.223 0.000 2.407 166 V HA 0.405 4.520 4.120 -0.009 0.000 0.291 166 V C -0.782 175.435 176.094 0.204 0.000 1.018 166 V CA -1.112 61.307 62.300 0.198 0.000 0.842 166 V CB 1.205 33.151 31.823 0.204 0.000 0.996 166 V HN 0.815 nan 8.190 nan 0.000 0.426 167 N N 2.421 121.205 118.700 0.140 0.000 2.362 167 N HA 0.670 5.405 4.740 -0.009 0.000 0.298 167 N C -0.814 174.710 175.510 0.025 0.000 1.048 167 N CA -0.469 52.603 53.050 0.038 0.000 0.858 167 N CB 1.884 40.342 38.487 -0.049 0.000 1.218 167 N HN 0.572 nan 8.380 nan 0.000 0.488 168 S N 1.105 116.750 115.700 -0.092 0.000 2.482 168 S HA 0.552 5.017 4.470 -0.009 0.000 0.303 168 S C -1.360 173.097 174.600 -0.239 0.000 1.091 168 S CA -0.563 57.622 58.200 -0.025 0.000 1.057 168 S CB 0.447 63.662 63.200 0.025 0.000 1.031 168 S HN 0.394 nan 8.310 nan 0.000 0.485 169 Y N 0.272 120.604 120.300 0.054 0.000 2.512 169 Y HA 0.570 5.118 4.550 -0.003 0.000 0.348 169 Y C -0.399 175.521 175.900 0.034 0.000 0.990 169 Y CA -1.025 57.102 58.100 0.045 0.000 1.033 169 Y CB 1.443 39.921 38.460 0.031 0.000 1.259 169 Y HN 0.312 nan 8.280 nan 0.000 0.461 170 V N 3.015 123.040 119.914 0.185 0.000 2.350 170 V HA 0.623 4.738 4.120 -0.009 0.000 0.285 170 V C 0.594 176.760 176.094 0.120 0.000 1.014 170 V CA 0.123 62.496 62.300 0.122 0.000 0.831 170 V CB 0.589 32.462 31.823 0.084 0.000 1.000 170 V HN 1.119 nan 8.190 nan 0.000 0.433 171 G N 4.752 113.607 108.800 0.092 0.000 2.596 171 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.304 171 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.304 171 G C 0.786 175.732 174.900 0.077 0.000 1.189 171 G CA 1.223 46.362 45.100 0.064 0.000 0.986 171 G HN 1.105 nan 8.290 nan 0.000 0.548 172 E N 1.248 121.493 120.200 0.076 0.000 2.474 172 E HA 0.378 4.722 4.350 -0.009 0.000 0.194 172 E C 1.212 177.938 176.600 0.210 0.000 1.041 172 E CA 1.434 57.883 56.400 0.081 0.000 0.874 172 E CB -0.195 29.528 29.700 0.037 0.000 0.914 172 E HN 1.071 nan 8.360 nan 0.000 0.498 173 E N 0.906 121.229 120.200 0.205 0.000 2.200 173 E HA 0.377 4.721 4.350 -0.009 0.000 0.283 173 E C -0.267 176.432 176.600 0.166 0.000 1.015 173 E CA -1.021 55.486 56.400 0.178 0.000 0.819 173 E CB 0.691 30.451 29.700 0.099 0.000 1.081 173 E HN 0.221 nan 8.360 nan 0.000 0.397 174 I N 2.853 123.435 120.570 0.019 0.000 2.741 174 I HA -0.102 4.062 4.170 -0.009 0.000 0.288 174 I C 0.987 177.045 176.117 -0.097 0.000 1.192 174 I CA -0.059 61.074 61.300 -0.279 0.000 1.426 174 I CB 0.362 38.197 38.000 -0.275 0.000 1.367 174 I HN 0.542 nan 8.210 nan 0.000 0.563 175 V N 2.876 122.745 119.914 -0.074 0.000 3.645 175 V HA 0.497 4.612 4.120 -0.009 0.000 0.275 175 V C 0.088 176.259 176.094 0.129 0.000 1.356 175 V CA 0.073 62.405 62.300 0.053 0.000 1.051 175 V CB -0.606 31.274 31.823 0.096 0.000 0.828 175 V HN 0.710 nan 8.190 nan 0.000 0.441 176 F N 0.363 120.221 119.950 -0.154 0.000 2.672 176 F HA 0.715 5.237 4.527 -0.009 0.000 0.311 176 F C -0.998 174.671 175.800 -0.219 0.000 1.113 176 F CA -0.033 57.849 58.000 -0.196 0.000 0.996 176 F CB 1.784 40.682 39.000 -0.169 0.000 1.286 176 F HN -0.054 nan 8.300 nan 0.000 0.441 177 S N 3.648 118.789 115.700 -0.932 0.000 2.575 177 S HA 0.892 5.357 4.470 -0.009 0.000 0.278 177 S C -1.054 173.059 174.600 -0.811 0.000 1.139 177 S CA 0.118 57.971 58.200 -0.578 0.000 0.954 177 S CB 1.539 64.532 63.200 -0.345 0.000 1.054 177 S HN 1.435 nan 8.310 nan 0.000 0.483 178 G N 2.540 111.156 108.800 -0.307 0.000 2.746 178 G HA2 0.591 4.546 3.960 -0.009 0.000 0.297 178 G HA3 0.591 4.546 3.960 -0.009 0.000 0.297 178 G C -1.730 173.113 174.900 -0.095 0.000 1.426 178 G CA -0.859 44.080 45.100 -0.268 0.000 0.989 178 G HN 0.791 nan 8.290 nan 0.000 0.520 179 R N 1.047 121.397 120.500 -0.249 0.000 2.295 179 R HA 0.681 5.016 4.340 -0.009 0.000 0.324 179 R C -1.399 174.761 176.300 -0.233 0.000 0.968 179 R CA -0.591 55.447 56.100 -0.105 0.000 0.837 179 R CB 0.705 30.954 30.300 -0.084 0.000 1.133 179 R HN 0.276 nan 8.270 nan 0.000 0.450 180 F N 2.220 122.180 119.950 0.017 0.000 2.482 180 F HA 0.304 4.826 4.527 -0.008 0.000 0.331 180 F C -0.360 175.447 175.800 0.013 0.000 1.115 180 F CA -0.816 57.204 58.000 0.033 0.000 0.955 180 F CB 2.050 41.057 39.000 0.013 0.000 1.136 180 F HN 0.465 nan 8.300 nan 0.000 0.452 181 D N 4.128 124.634 120.400 0.177 0.000 2.373 181 D HA 0.402 5.037 4.640 -0.009 0.000 0.227 181 D C -0.271 176.086 176.300 0.096 0.000 1.091 181 D CA -0.160 53.897 54.000 0.094 0.000 0.840 181 D CB 0.815 41.703 40.800 0.146 0.000 1.060 181 D HN 0.143 nan 8.370 nan 0.000 0.502 182 M N 1.862 121.413 119.600 -0.081 0.000 2.598 182 M HA 0.504 4.978 4.480 -0.009 0.000 0.317 182 M C -0.797 175.309 176.300 -0.323 0.000 1.201 182 M CA -0.647 54.621 55.300 -0.053 0.000 0.971 182 M CB 1.019 33.594 32.600 -0.041 0.000 1.657 182 M HN 0.306 nan 8.290 nan 0.000 0.470 183 Y N -1.248 119.077 120.300 0.043 0.000 2.562 183 Y HA 0.625 5.170 4.550 -0.008 0.000 0.345 183 Y C 0.720 176.635 175.900 0.024 0.000 1.045 183 Y CA -0.756 57.363 58.100 0.032 0.000 1.028 183 Y CB 1.087 39.567 38.460 0.033 0.000 1.297 183 Y HN 0.797 nan 8.280 nan 0.000 0.463 184 R N 0.000 120.611 120.500 0.185 0.000 2.786 184 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 184 R CA 0.000 56.160 56.100 0.100 0.000 0.921 184 R CB 0.000 30.349 30.300 0.082 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535