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_A DATA FIRST_RESID 73 DATA SEQUENCE EVIGEIIDLE LDDQAISILE IKQEHVFSRN QIARGHHLFA QANSLAVAVI DATA SEQUENCE XXXLALTASA DIRFTRQVKQ GERVVAKAKV TAVEKEKGRT VVEVNSYVGE DATA SEQUENCE EIVFSGRFDM Y 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 56.393 56.400 -0.012 0.000 0.976 73 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 74 V N 0.023 119.926 119.914 -0.019 0.000 3.049 74 V HA 0.661 4.779 4.120 -0.003 0.000 0.309 74 V C -1.043 175.035 176.094 -0.026 0.000 1.148 74 V CA -0.728 61.551 62.300 -0.035 0.000 0.990 74 V CB 1.736 33.529 31.823 -0.049 0.000 1.039 74 V HN 0.803 nan 8.190 nan 0.000 0.430 75 I N 3.795 124.342 120.570 -0.038 0.000 2.471 75 I HA 0.641 4.810 4.170 -0.003 0.000 0.286 75 I C 0.881 176.968 176.117 -0.049 0.000 1.079 75 I CA 1.244 62.527 61.300 -0.028 0.000 1.398 75 I CB 0.350 38.334 38.000 -0.026 0.000 1.403 75 I HN 0.971 nan 8.210 nan 0.000 0.530 76 G N 3.975 112.756 108.800 -0.031 0.000 2.828 76 G HA2 0.153 4.111 3.960 -0.003 0.000 0.463 76 G HA3 0.153 4.111 3.960 -0.003 0.000 0.463 76 G C -0.364 174.523 174.900 -0.022 0.000 1.394 76 G CA -0.249 44.833 45.100 -0.031 0.000 0.862 76 G HN 0.942 nan 8.290 nan 0.000 0.540 77 E N 0.322 120.512 120.200 -0.017 0.000 2.146 77 E HA 0.604 4.953 4.350 -0.003 0.000 0.282 77 E C 0.874 177.461 176.600 -0.021 0.000 0.989 77 E CA -0.654 55.738 56.400 -0.014 0.000 0.799 77 E CB 0.830 30.526 29.700 -0.007 0.000 1.088 77 E HN 0.859 nan 8.360 nan 0.000 0.397 78 I N 3.075 123.631 120.570 -0.024 0.000 2.683 78 I HA -0.070 4.099 4.170 -0.003 0.000 0.286 78 I C 0.607 176.712 176.117 -0.019 0.000 1.175 78 I CA 0.204 61.489 61.300 -0.026 0.000 1.429 78 I CB 0.719 38.702 38.000 -0.027 0.000 1.371 78 I HN 0.636 nan 8.210 nan 0.000 0.569 79 I N 3.956 124.515 120.570 -0.019 0.000 3.445 79 I HA 0.091 4.259 4.170 -0.003 0.000 0.288 79 I C 0.958 177.066 176.117 -0.015 0.000 1.198 79 I CA 0.845 62.137 61.300 -0.014 0.000 1.417 79 I CB -0.449 37.543 38.000 -0.013 0.000 1.205 79 I HN 0.678 nan 8.210 nan 0.000 0.448 80 D N 0.089 120.479 120.400 -0.017 0.000 2.609 80 D HA 0.635 5.273 4.640 -0.003 0.000 0.239 80 D C -1.236 175.052 176.300 -0.019 0.000 1.229 80 D CA -0.358 53.633 54.000 -0.016 0.000 0.808 80 D CB 2.490 43.282 40.800 -0.014 0.000 1.448 80 D HN -0.048 nan 8.370 nan 0.000 0.433 81 L N -0.310 120.902 121.223 -0.018 0.000 2.661 81 L HA 0.633 4.972 4.340 -0.003 0.000 0.263 81 L C -0.416 176.444 176.870 -0.017 0.000 0.956 81 L CA -0.141 54.687 54.840 -0.020 0.000 0.918 81 L CB 1.659 43.705 42.059 -0.022 0.000 1.280 81 L HN 0.845 nan 8.230 nan 0.000 0.416 82 E N 5.818 126.008 120.200 -0.016 0.000 2.121 82 E HA 0.525 4.873 4.350 -0.003 0.000 0.255 82 E C -0.485 176.107 176.600 -0.013 0.000 0.906 82 E CA -0.510 55.883 56.400 -0.012 0.000 0.745 82 E CB 0.851 30.546 29.700 -0.010 0.000 1.155 82 E HN 0.752 nan 8.360 nan 0.000 0.424 83 L N 2.114 123.328 121.223 -0.014 0.000 2.559 83 L HA 0.008 4.346 4.340 -0.003 0.000 0.282 83 L C 0.390 177.254 176.870 -0.011 0.000 1.232 83 L CA 0.356 55.187 54.840 -0.014 0.000 0.885 83 L CB 0.380 42.431 42.059 -0.013 0.000 1.131 83 L HN 0.758 nan 8.230 nan 0.000 0.498 84 D N 0.950 121.342 120.400 -0.012 0.000 3.039 84 D HA -0.239 4.399 4.640 -0.003 0.000 0.222 84 D C 0.413 176.709 176.300 -0.006 0.000 1.179 84 D CA 1.538 55.533 54.000 -0.008 0.000 0.880 84 D CB -0.381 40.416 40.800 -0.005 0.000 1.115 84 D HN 0.822 nan 8.370 nan 0.000 0.416 85 D N -0.647 119.748 120.400 -0.008 0.000 3.165 85 D HA 0.073 4.711 4.640 -0.003 0.000 0.264 85 D C 0.254 176.551 176.300 -0.006 0.000 1.363 85 D CA 1.355 55.352 54.000 -0.005 0.000 1.166 85 D CB 0.608 41.405 40.800 -0.004 0.000 1.291 85 D HN 0.362 nan 8.370 nan 0.000 0.390 86 Q N -0.473 119.321 119.800 -0.011 0.000 2.702 86 Q HA 0.755 5.094 4.340 -0.003 0.000 0.289 86 Q C -1.823 174.166 176.000 -0.020 0.000 0.923 86 Q CA -1.041 54.755 55.803 -0.012 0.000 0.787 86 Q CB 1.706 30.442 28.738 -0.004 0.000 1.476 86 Q HN 0.143 nan 8.270 nan 0.000 0.402 87 A N 0.929 123.735 122.820 -0.023 0.000 2.594 87 A HA 0.853 5.171 4.320 -0.003 0.000 0.295 87 A C -1.539 176.031 177.584 -0.025 0.000 1.071 87 A CA -0.760 51.259 52.037 -0.030 0.000 0.685 87 A CB 1.371 20.343 19.000 -0.047 0.000 1.285 87 A HN 0.682 nan 8.150 nan 0.000 0.405 88 I N 1.546 122.103 120.570 -0.023 0.000 2.533 88 I HA 0.584 4.752 4.170 -0.003 0.000 0.290 88 I C 0.116 176.219 176.117 -0.024 0.000 1.056 88 I CA -0.563 60.728 61.300 -0.016 0.000 1.057 88 I CB 2.418 40.414 38.000 -0.007 0.000 1.240 88 I HN 0.768 nan 8.210 nan 0.000 0.423 89 S N 6.238 121.921 115.700 -0.028 0.000 2.599 89 S HA 0.756 5.224 4.470 -0.003 0.000 0.287 89 S C -1.045 173.541 174.600 -0.023 0.000 1.105 89 S CA -0.810 57.370 58.200 -0.033 0.000 0.899 89 S CB 2.460 65.626 63.200 -0.056 0.000 1.100 89 S HN 0.364 nan 8.310 nan 0.000 0.482 90 I N 2.094 122.651 120.570 -0.021 0.000 2.436 90 I HA 0.523 4.691 4.170 -0.003 0.000 0.289 90 I C -1.194 174.909 176.117 -0.022 0.000 1.010 90 I CA -0.787 60.505 61.300 -0.013 0.000 1.098 90 I CB 1.419 39.417 38.000 -0.004 0.000 1.266 90 I HN 0.721 nan 8.210 nan 0.000 0.434 91 L N 5.538 126.744 121.223 -0.029 0.000 2.342 91 L HA 0.559 4.897 4.340 -0.003 0.000 0.276 91 L C 0.343 177.199 176.870 -0.023 0.000 0.997 91 L CA -0.191 54.621 54.840 -0.047 0.000 0.838 91 L CB 1.430 43.425 42.059 -0.105 0.000 1.224 91 L HN 0.790 nan 8.230 nan 0.000 0.416 92 E N 4.927 125.133 120.200 0.010 0.000 2.223 92 E HA 0.383 4.732 4.350 -0.003 0.000 0.282 92 E C -0.460 176.187 176.600 0.078 0.000 1.046 92 E CA -0.417 56.003 56.400 0.034 0.000 0.857 92 E CB 0.510 30.232 29.700 0.036 0.000 1.055 92 E HN 0.574 nan 8.360 nan 0.000 0.409 93 I N 2.723 123.334 120.570 0.068 0.000 2.421 93 I HA 0.427 4.595 4.170 -0.003 0.000 0.291 93 I C 0.962 177.154 176.117 0.125 0.000 1.089 93 I CA 0.624 62.004 61.300 0.134 0.000 1.354 93 I CB 0.737 38.769 38.000 0.054 0.000 1.413 93 I HN 0.697 nan 8.210 nan 0.000 0.513 94 K N 3.786 124.282 120.400 0.161 0.000 2.245 94 K HA 0.720 5.038 4.320 -0.003 0.000 0.234 94 K C 1.016 177.541 176.600 -0.125 0.000 1.021 94 K CA 0.115 56.384 56.287 -0.029 0.000 0.898 94 K CB -0.133 32.319 32.500 -0.081 0.000 1.163 94 K HN 0.531 nan 8.250 nan 0.000 0.459 95 Q N 0.107 119.841 119.800 -0.111 0.000 2.325 95 Q HA -0.218 4.121 4.340 -0.003 0.000 0.211 95 Q C 1.680 177.602 176.000 -0.130 0.000 0.988 95 Q CA 2.861 58.608 55.803 -0.093 0.000 0.887 95 Q CB -0.687 28.011 28.738 -0.066 0.000 0.915 95 Q HN 0.836 nan 8.270 nan 0.000 0.440 96 E N -0.466 119.570 120.200 -0.274 0.000 2.318 96 E HA 0.011 4.359 4.350 -0.003 0.000 0.193 96 E C 1.452 177.859 176.600 -0.322 0.000 0.998 96 E CA 0.810 57.032 56.400 -0.296 0.000 0.859 96 E CB 0.232 29.705 29.700 -0.378 0.000 0.812 96 E HN 0.838 nan 8.360 nan 0.000 0.492 97 H N -0.785 118.157 119.070 -0.213 0.000 2.539 97 H HA 0.264 4.818 4.556 -0.003 0.000 0.267 97 H C 0.019 175.244 175.328 -0.172 0.000 0.982 97 H CA 0.081 55.826 56.048 -0.506 0.000 1.146 97 H CB 0.209 29.659 29.762 -0.520 0.000 1.382 97 H HN -0.048 nan 8.280 nan 0.000 0.577 98 V N 0.490 120.449 119.914 0.075 0.000 3.046 98 V HA 0.162 4.280 4.120 -0.003 0.000 0.316 98 V C 0.341 176.573 176.094 0.230 0.000 1.104 98 V CA -0.615 61.765 62.300 0.133 0.000 1.006 98 V CB 2.227 34.059 31.823 0.014 0.000 1.058 98 V HN 0.254 nan 8.190 nan 0.000 0.440 99 F N -0.053 119.914 119.950 0.029 0.000 2.815 99 F HA 0.501 5.027 4.527 -0.001 0.000 0.328 99 F C 0.737 176.547 175.800 0.018 0.000 0.982 99 F CA 0.336 58.353 58.000 0.029 0.000 1.154 99 F CB 0.048 39.073 39.000 0.042 0.000 0.980 99 F HN 0.432 nan 8.300 nan 0.000 0.603 100 S N 1.730 117.086 115.700 -0.574 0.000 2.759 100 S HA 0.369 4.837 4.470 -0.003 0.000 0.310 100 S C 1.282 175.758 174.600 -0.206 0.000 1.123 100 S CA -0.305 57.697 58.200 -0.331 0.000 0.959 100 S CB 1.552 64.491 63.200 -0.436 0.000 1.172 100 S HN 0.490 nan 8.310 nan 0.000 0.539 101 R N 0.851 121.275 120.500 -0.126 0.000 2.117 101 R HA -0.119 4.219 4.340 -0.003 0.000 0.243 101 R C 0.598 176.837 176.300 -0.102 0.000 1.143 101 R CA 1.970 58.018 56.100 -0.087 0.000 0.968 101 R CB -1.040 29.227 30.300 -0.055 0.000 0.863 101 R HN 0.559 nan 8.270 nan 0.000 0.444 102 N N 0.951 119.569 118.700 -0.138 0.000 2.521 102 N HA -0.063 4.675 4.740 -0.003 0.000 0.188 102 N C 0.226 175.646 175.510 -0.150 0.000 1.146 102 N CA 1.314 54.288 53.050 -0.126 0.000 0.893 102 N CB 0.472 38.886 38.487 -0.121 0.000 0.975 102 N HN 0.540 nan 8.380 nan 0.000 0.451 103 Q N -0.214 119.471 119.800 -0.191 0.000 2.452 103 Q HA -0.186 4.153 4.340 -0.003 0.000 0.318 103 Q C -0.134 175.765 176.000 -0.168 0.000 1.386 103 Q CA 0.817 56.523 55.803 -0.162 0.000 0.872 103 Q CB -2.823 25.863 28.738 -0.087 0.000 1.151 103 Q HN 0.297 nan 8.270 nan 0.000 0.417 104 I N -0.040 120.339 120.570 -0.318 0.000 2.395 104 I HA 0.693 4.861 4.170 -0.003 0.000 0.289 104 I C 1.175 177.279 176.117 -0.021 0.000 1.023 104 I CA -0.535 60.640 61.300 -0.208 0.000 1.350 104 I CB 0.909 38.720 38.000 -0.314 0.000 1.409 104 I HN 0.766 nan 8.210 nan 0.000 0.507 105 A N 7.641 130.518 122.820 0.096 0.000 2.440 105 A HA 0.365 4.683 4.320 -0.003 0.000 0.251 105 A C 0.426 178.175 177.584 0.276 0.000 1.089 105 A CA -0.468 51.678 52.037 0.181 0.000 0.779 105 A CB 0.195 19.261 19.000 0.110 0.000 1.022 105 A HN 0.732 nan 8.150 nan 0.000 0.492 106 R N 1.938 122.637 120.500 0.331 0.000 2.491 106 R HA 0.289 4.628 4.340 -0.003 0.000 0.283 106 R C 1.499 177.767 176.300 -0.053 0.000 1.072 106 R CA 0.318 56.476 56.100 0.096 0.000 1.048 106 R CB 0.511 30.759 30.300 -0.087 0.000 0.983 106 R HN 0.819 nan 8.270 nan 0.000 0.450 107 G N 2.307 111.023 108.800 -0.141 0.000 2.422 107 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.218 107 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.218 107 G C 1.248 176.210 174.900 0.103 0.000 1.146 107 G CA 0.768 45.770 45.100 -0.163 0.000 0.769 107 G HN 0.943 nan 8.290 nan 0.000 0.547 108 H N -0.466 118.591 119.070 -0.022 0.000 2.457 108 H HA -0.126 4.429 4.556 -0.001 0.000 0.297 108 H C 1.951 177.295 175.328 0.027 0.000 1.092 108 H CA 1.392 57.454 56.048 0.023 0.000 1.309 108 H CB -0.655 29.035 29.762 -0.120 0.000 1.382 108 H HN 0.405 nan 8.280 nan 0.000 0.535 109 H N 0.681 119.652 119.070 -0.166 0.000 2.321 109 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 109 H C 2.514 177.813 175.328 -0.049 0.000 1.087 109 H CA 1.292 57.270 56.048 -0.117 0.000 1.319 109 H CB -0.085 29.535 29.762 -0.238 0.000 1.379 109 H HN 0.289 nan 8.280 nan 0.000 0.501 110 L N -0.042 121.259 121.223 0.131 0.000 2.017 110 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 110 L C 2.521 179.266 176.870 -0.210 0.000 1.073 110 L CA 1.221 56.060 54.840 -0.002 0.000 0.745 110 L CB -1.032 41.147 42.059 0.199 0.000 0.894 110 L HN 0.106 nan 8.230 nan 0.000 0.432 111 F N 0.214 120.151 119.950 -0.021 0.000 2.126 111 F HA -0.290 4.236 4.527 -0.002 0.000 0.299 111 F C 2.314 178.104 175.800 -0.016 0.000 1.096 111 F CA 1.441 59.453 58.000 0.020 0.000 1.255 111 F CB -0.378 38.808 39.000 0.309 0.000 0.997 111 F HN 0.067 nan 8.300 nan 0.000 0.479 112 A N -0.166 122.719 122.820 0.108 0.000 1.902 112 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 112 A C 2.260 179.747 177.584 -0.161 0.000 1.181 112 A CA 1.737 53.779 52.037 0.008 0.000 0.623 112 A CB -1.090 17.986 19.000 0.127 0.000 0.818 112 A HN 0.605 nan 8.150 nan 0.000 0.443 113 Q N -0.513 119.181 119.800 -0.177 0.000 2.030 113 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 113 Q C 2.243 178.047 176.000 -0.327 0.000 0.986 113 Q CA 1.853 57.526 55.803 -0.217 0.000 0.843 113 Q CB -0.349 28.266 28.738 -0.206 0.000 0.904 113 Q HN 0.597 nan 8.270 nan 0.000 0.420 114 A N 1.248 123.775 122.820 -0.489 0.000 1.858 114 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 114 A C 1.944 179.092 177.584 -0.726 0.000 1.190 114 A CA 1.589 53.281 52.037 -0.576 0.000 0.617 114 A CB -1.105 17.464 19.000 -0.718 0.000 0.827 114 A HN 0.631 nan 8.150 nan 0.000 0.443 115 N N 0.144 118.373 118.700 -0.786 0.000 2.069 115 N HA -0.195 4.543 4.740 -0.003 0.000 0.191 115 N C 1.986 177.221 175.510 -0.458 0.000 1.031 115 N CA 2.244 54.852 53.050 -0.738 0.000 0.852 115 N CB -0.085 37.991 38.487 -0.685 0.000 1.018 115 N HN 0.561 nan 8.380 nan 0.000 0.423 116 S N 0.486 115.992 115.700 -0.323 0.000 2.428 116 S HA -0.087 4.382 4.470 -0.003 0.000 0.230 116 S C 2.054 176.535 174.600 -0.199 0.000 1.014 116 S CA 0.303 58.385 58.200 -0.197 0.000 0.957 116 S CB -0.394 62.727 63.200 -0.130 0.000 0.784 116 S HN 0.254 nan 8.310 nan 0.000 0.499 117 L N 2.188 123.263 121.223 -0.247 0.000 2.046 117 L HA 0.174 4.512 4.340 -0.003 0.000 0.208 117 L C 2.707 179.436 176.870 -0.236 0.000 1.077 117 L CA 1.573 56.286 54.840 -0.212 0.000 0.747 117 L CB -1.198 40.739 42.059 -0.204 0.000 0.896 117 L HN 0.352 nan 8.230 nan 0.000 0.432 118 A N -1.276 121.321 122.820 -0.371 0.000 1.908 118 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 118 A C 2.265 179.732 177.584 -0.194 0.000 1.181 118 A CA 2.091 53.919 52.037 -0.348 0.000 0.627 118 A CB -1.057 17.553 19.000 -0.649 0.000 0.818 118 A HN 0.298 nan 8.150 nan 0.000 0.445 119 V N -0.348 119.460 119.914 -0.176 0.000 2.358 119 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 119 V C 3.040 179.086 176.094 -0.079 0.000 1.047 119 V CA 1.799 64.040 62.300 -0.098 0.000 1.035 119 V CB -1.158 30.618 31.823 -0.079 0.000 0.658 119 V HN 0.614 nan 8.190 nan 0.000 0.452 120 A N 0.623 123.387 122.820 -0.092 0.000 1.933 120 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 120 A C 2.249 179.798 177.584 -0.057 0.000 1.175 120 A CA 2.003 53.999 52.037 -0.068 0.000 0.628 120 A CB -0.722 18.235 19.000 -0.072 0.000 0.814 120 A HN 0.535 nan 8.150 nan 0.000 0.444 121 V N -0.779 119.094 119.914 -0.067 0.000 3.026 121 V HA -0.066 4.052 4.120 -0.003 0.000 0.265 121 V C 1.156 177.229 176.094 -0.035 0.000 1.121 121 V CA 0.388 62.659 62.300 -0.049 0.000 1.142 121 V CB -1.453 30.340 31.823 -0.050 0.000 0.730 121 V HN 0.382 nan 8.190 nan 0.000 0.503 127 A N 1.376 124.196 122.820 0.001 0.000 2.479 127 A HA 1.236 5.555 4.320 -0.003 0.000 0.296 127 A C -0.254 177.338 177.584 0.012 0.000 1.121 127 A CA -0.105 51.935 52.037 0.006 0.000 0.743 127 A CB 1.671 20.672 19.000 0.002 0.000 1.323 127 A HN 2.737 nan 8.150 nan 0.000 0.415 128 L N -0.242 120.995 121.223 0.024 0.000 2.401 128 L HA 0.883 5.221 4.340 -0.003 0.000 0.266 128 L C 0.232 177.136 176.870 0.057 0.000 0.991 128 L CA -0.726 54.137 54.840 0.038 0.000 0.818 128 L CB 0.942 43.023 42.059 0.037 0.000 1.321 128 L HN 0.836 nan 8.230 nan 0.000 0.413 129 T N 1.833 116.438 114.554 0.085 0.000 2.884 129 T HA 0.519 4.868 4.350 -0.003 0.000 0.298 129 T C 1.327 176.094 174.700 0.112 0.000 0.998 129 T CA 0.671 62.850 62.100 0.133 0.000 1.124 129 T CB 1.424 70.422 68.868 0.216 0.000 0.931 129 T HN 1.317 nan 8.240 nan 0.000 0.531 130 A N 2.903 125.783 122.820 0.100 0.000 2.035 130 A HA 0.489 4.808 4.320 -0.003 0.000 0.208 130 A C 1.054 178.677 177.584 0.065 0.000 1.206 130 A CA 0.376 52.455 52.037 0.071 0.000 0.773 130 A CB 0.173 19.204 19.000 0.051 0.000 0.878 130 A HN 0.884 nan 8.150 nan 0.000 0.469 131 S N -3.030 112.713 115.700 0.072 0.000 2.655 131 S HA 0.756 5.225 4.470 -0.003 0.000 0.266 131 S C -0.827 173.779 174.600 0.009 0.000 1.149 131 S CA -0.114 58.109 58.200 0.038 0.000 0.818 131 S CB 0.912 64.118 63.200 0.009 0.000 1.130 131 S HN 1.830 nan 8.310 nan 0.000 0.476 132 A N -0.769 122.013 122.820 -0.063 0.000 2.582 132 A HA 0.778 5.096 4.320 -0.003 0.000 0.297 132 A C -1.055 176.411 177.584 -0.197 0.000 1.059 132 A CA 0.018 51.923 52.037 -0.220 0.000 0.705 132 A CB 0.495 19.280 19.000 -0.357 0.000 1.279 132 A HN 1.757 nan 8.150 nan 0.000 0.404 133 D N 1.487 121.744 120.400 -0.239 0.000 2.308 133 D HA 0.676 5.315 4.640 -0.003 0.000 0.242 133 D C -0.241 175.883 176.300 -0.293 0.000 1.059 133 D CA 0.197 54.077 54.000 -0.200 0.000 0.830 133 D CB 1.050 41.764 40.800 -0.142 0.000 1.161 133 D HN 1.483 nan 8.370 nan 0.000 0.494 134 I N -3.350 117.039 120.570 -0.302 0.000 2.828 134 I HA 0.966 5.134 4.170 -0.003 0.000 0.302 134 I C -0.269 175.545 176.117 -0.506 0.000 1.101 134 I CA -1.176 59.822 61.300 -0.504 0.000 1.031 134 I CB 2.229 39.967 38.000 -0.438 0.000 1.231 134 I HN 0.579 nan 8.210 nan 0.000 0.427 135 R N 3.727 123.789 120.500 -0.731 0.000 2.564 135 R HA 0.710 5.048 4.340 -0.003 0.000 0.284 135 R C -2.214 173.731 176.300 -0.591 0.000 1.031 135 R CA -0.496 55.331 56.100 -0.454 0.000 0.904 135 R CB 1.160 31.298 30.300 -0.270 0.000 1.199 135 R HN 0.620 nan 8.270 nan 0.000 0.443 136 F N 1.458 121.347 119.950 -0.101 0.000 2.404 136 F HA 0.415 4.941 4.527 -0.003 0.000 0.354 136 F C 1.405 177.204 175.800 -0.002 0.000 1.122 136 F CA -0.248 57.755 58.000 0.006 0.000 1.080 136 F CB 2.565 41.613 39.000 0.080 0.000 1.131 136 F HN 0.667 nan 8.300 nan 0.000 0.471 137 T N 1.438 116.082 114.554 0.150 0.000 2.815 137 T HA 0.184 4.532 4.350 -0.003 0.000 0.244 137 T C 1.204 175.967 174.700 0.104 0.000 1.040 137 T CA 0.861 63.012 62.100 0.085 0.000 1.176 137 T CB -0.053 68.835 68.868 0.035 0.000 0.880 137 T HN 0.562 nan 8.240 nan 0.000 0.414 138 R N 1.041 121.608 120.500 0.113 0.000 2.778 138 R HA 0.818 5.156 4.340 -0.003 0.000 0.277 138 R C -0.142 176.226 176.300 0.113 0.000 0.977 138 R CA -0.444 55.712 56.100 0.092 0.000 0.950 138 R CB -0.774 29.568 30.300 0.071 0.000 1.165 138 R HN 0.566 nan 8.270 nan 0.000 0.474 139 Q N 0.584 120.435 119.800 0.085 0.000 2.300 139 Q HA 0.502 4.841 4.340 -0.003 0.000 0.280 139 Q C 0.028 176.074 176.000 0.076 0.000 1.033 139 Q CA 0.021 55.872 55.803 0.080 0.000 0.903 139 Q CB 0.607 29.376 28.738 0.052 0.000 1.195 139 Q HN 0.841 nan 8.270 nan 0.000 0.386 140 V N 1.874 121.840 119.914 0.087 0.000 2.481 140 V HA 0.775 4.894 4.120 -0.003 0.000 0.286 140 V C 0.641 176.761 176.094 0.043 0.000 1.042 140 V CA -0.216 62.126 62.300 0.070 0.000 0.928 140 V CB 0.828 32.702 31.823 0.085 0.000 0.986 140 V HN 1.139 nan 8.190 nan 0.000 0.462 141 K N 2.954 123.369 120.400 0.026 0.000 2.123 141 K HA 0.583 4.901 4.320 -0.003 0.000 0.248 141 K C -0.060 176.545 176.600 0.008 0.000 0.969 141 K CA -0.778 55.511 56.287 0.002 0.000 0.882 141 K CB 0.917 33.414 32.500 -0.006 0.000 1.080 141 K HN 0.772 nan 8.250 nan 0.000 0.441 142 Q N -0.262 119.535 119.800 -0.005 0.000 2.395 142 Q HA 0.345 4.683 4.340 -0.003 0.000 0.271 142 Q C 1.171 177.174 176.000 0.005 0.000 1.026 142 Q CA 1.910 57.714 55.803 0.002 0.000 0.900 142 Q CB 0.264 28.993 28.738 -0.016 0.000 1.266 142 Q HN 1.297 nan 8.270 nan 0.000 0.430 143 G N 0.398 109.206 108.800 0.013 0.000 2.284 143 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.247 143 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.247 143 G C 0.223 175.133 174.900 0.018 0.000 1.012 143 G CA 0.384 45.491 45.100 0.012 0.000 0.618 143 G HN 0.929 nan 8.290 nan 0.000 0.521 144 E N 0.093 120.306 120.200 0.022 0.000 2.392 144 E HA 0.804 5.152 4.350 -0.003 0.000 0.256 144 E C 0.274 176.890 176.600 0.027 0.000 1.145 144 E CA 0.963 57.379 56.400 0.026 0.000 0.929 144 E CB 0.116 29.836 29.700 0.032 0.000 0.998 144 E HN 2.008 nan 8.360 nan 0.000 0.442 145 R N 0.299 120.817 120.500 0.029 0.000 2.360 145 R HA 0.605 4.943 4.340 -0.003 0.000 0.318 145 R C -0.752 175.568 176.300 0.034 0.000 0.950 145 R CA -0.438 55.677 56.100 0.025 0.000 0.837 145 R CB 0.531 30.845 30.300 0.022 0.000 1.165 145 R HN 0.649 nan 8.270 nan 0.000 0.458 146 V N 3.194 123.122 119.914 0.022 0.000 2.383 146 V HA 0.383 4.501 4.120 -0.003 0.000 0.275 146 V C -0.019 176.095 176.094 0.034 0.000 1.036 146 V CA -0.905 61.415 62.300 0.034 0.000 0.889 146 V CB 1.743 33.572 31.823 0.010 0.000 0.985 146 V HN 0.641 nan 8.190 nan 0.000 0.459 147 V N 5.286 125.249 119.914 0.082 0.000 2.348 147 V HA 0.605 4.723 4.120 -0.003 0.000 0.270 147 V C 0.588 176.759 176.094 0.129 0.000 1.037 147 V CA -0.397 61.957 62.300 0.089 0.000 0.872 147 V CB 1.237 33.121 31.823 0.101 0.000 1.002 147 V HN 0.945 nan 8.190 nan 0.000 0.464 148 A N 5.850 128.701 122.820 0.051 0.000 2.290 148 A HA 0.714 5.032 4.320 -0.003 0.000 0.310 148 A C -0.027 177.590 177.584 0.055 0.000 1.202 148 A CA -0.634 51.425 52.037 0.038 0.000 0.837 148 A CB 0.559 19.513 19.000 -0.077 0.000 1.139 148 A HN 0.785 nan 8.150 nan 0.000 0.509 149 K N 1.787 122.253 120.400 0.111 0.000 2.425 149 K HA 0.558 4.877 4.320 -0.003 0.000 0.259 149 K C -0.604 176.033 176.600 0.062 0.000 0.978 149 K CA -0.237 56.106 56.287 0.094 0.000 0.883 149 K CB 2.058 34.654 32.500 0.159 0.000 1.110 149 K HN 0.752 nan 8.250 nan 0.000 0.436 150 A N 2.267 125.091 122.820 0.007 0.000 2.292 150 A HA 0.693 5.012 4.320 -0.003 0.000 0.319 150 A C -0.464 177.122 177.584 0.004 0.000 1.206 150 A CA -0.635 51.394 52.037 -0.014 0.000 0.835 150 A CB 0.736 19.687 19.000 -0.081 0.000 1.164 150 A HN 0.666 nan 8.150 nan 0.000 0.505 151 K N 1.690 122.102 120.400 0.021 0.000 2.397 151 K HA 0.641 4.959 4.320 -0.003 0.000 0.253 151 K C -0.844 175.769 176.600 0.022 0.000 0.932 151 K CA -0.600 55.701 56.287 0.022 0.000 0.795 151 K CB 1.397 33.919 32.500 0.036 0.000 1.159 151 K HN 0.960 nan 8.250 nan 0.000 0.424 152 V N 3.131 123.053 119.914 0.013 0.000 2.470 152 V HA 0.208 4.326 4.120 -0.003 0.000 0.276 152 V C 1.482 177.588 176.094 0.021 0.000 1.040 152 V CA 0.733 63.042 62.300 0.016 0.000 1.008 152 V CB 0.636 32.463 31.823 0.007 0.000 0.990 152 V HN 1.067 nan 8.190 nan 0.000 0.477 153 T N 0.842 115.413 114.554 0.029 0.000 2.985 153 T HA 0.626 4.974 4.350 -0.003 0.000 0.254 153 T C 0.320 175.033 174.700 0.023 0.000 1.021 153 T CA 0.452 62.568 62.100 0.027 0.000 0.957 153 T CB 0.574 69.462 68.868 0.033 0.000 1.047 153 T HN 1.037 nan 8.240 nan 0.000 0.511 154 A N 0.441 123.275 122.820 0.023 0.000 2.594 154 A HA 0.677 4.995 4.320 -0.003 0.000 0.296 154 A C -1.607 175.989 177.584 0.019 0.000 1.061 154 A CA -0.713 51.335 52.037 0.019 0.000 0.689 154 A CB 1.606 20.617 19.000 0.019 0.000 1.280 154 A HN 0.296 nan 8.150 nan 0.000 0.406 155 V N 1.488 121.411 119.914 0.014 0.000 2.588 155 V HA 0.503 4.622 4.120 -0.003 0.000 0.304 155 V C -0.499 175.602 176.094 0.012 0.000 1.042 155 V CA -0.522 61.786 62.300 0.013 0.000 0.877 155 V CB 1.817 33.647 31.823 0.010 0.000 0.996 155 V HN 0.892 nan 8.190 nan 0.000 0.425 156 E N 2.805 123.013 120.200 0.013 0.000 2.114 156 E HA 0.434 4.782 4.350 -0.003 0.000 0.266 156 E C 0.602 177.208 176.600 0.010 0.000 0.896 156 E CA -0.306 56.101 56.400 0.011 0.000 0.750 156 E CB 1.787 31.494 29.700 0.012 0.000 1.121 156 E HN 0.705 nan 8.360 nan 0.000 0.413 157 K N 2.472 122.877 120.400 0.008 0.000 2.296 157 K HA -0.070 4.248 4.320 -0.003 0.000 0.200 157 K C 1.839 178.443 176.600 0.007 0.000 1.048 157 K CA 1.559 57.850 56.287 0.007 0.000 0.966 157 K CB -0.933 31.571 32.500 0.006 0.000 0.754 157 K HN 0.582 nan 8.250 nan 0.000 0.466 158 E N 0.747 120.951 120.200 0.007 0.000 2.012 158 E HA -0.199 4.149 4.350 -0.003 0.000 0.211 158 E C 2.425 179.030 176.600 0.008 0.000 1.029 158 E CA 2.701 59.106 56.400 0.007 0.000 0.867 158 E CB -1.228 28.476 29.700 0.007 0.000 0.790 158 E HN 0.769 nan 8.360 nan 0.000 0.482 159 K N -0.577 119.829 120.400 0.009 0.000 2.426 159 K HA 0.437 4.755 4.320 -0.003 0.000 0.193 159 K C 2.098 178.705 176.600 0.012 0.000 1.028 159 K CA 1.336 57.629 56.287 0.010 0.000 1.047 159 K CB -0.737 31.770 32.500 0.011 0.000 0.821 159 K HN 1.763 nan 8.250 nan 0.000 0.513 160 G N -1.062 107.744 108.800 0.011 0.000 2.225 160 G HA2 -0.031 3.928 3.960 -0.003 0.000 0.267 160 G HA3 -0.031 3.928 3.960 -0.003 0.000 0.267 160 G C 0.350 175.260 174.900 0.017 0.000 1.024 160 G CA 0.757 45.865 45.100 0.013 0.000 0.784 160 G HN 1.347 nan 8.290 nan 0.000 0.507 161 R N 0.069 120.579 120.500 0.018 0.000 2.198 161 R HA 0.751 5.089 4.340 -0.003 0.000 0.339 161 R C 0.367 176.682 176.300 0.024 0.000 1.020 161 R CA 0.498 56.612 56.100 0.023 0.000 0.864 161 R CB 0.253 30.567 30.300 0.023 0.000 1.105 161 R HN 0.631 nan 8.270 nan 0.000 0.463 162 T N 0.996 115.567 114.554 0.029 0.000 2.829 162 T HA 0.531 4.879 4.350 -0.003 0.000 0.282 162 T C -0.136 174.591 174.700 0.045 0.000 0.990 162 T CA -0.631 61.487 62.100 0.030 0.000 1.028 162 T CB 1.723 70.605 68.868 0.023 0.000 0.951 162 T HN 0.359 nan 8.240 nan 0.000 0.460 163 V N 3.333 123.275 119.914 0.047 0.000 2.435 163 V HA 0.490 4.608 4.120 -0.003 0.000 0.290 163 V C -0.198 175.941 176.094 0.074 0.000 1.030 163 V CA -0.662 61.678 62.300 0.067 0.000 0.881 163 V CB 1.592 33.447 31.823 0.052 0.000 0.983 163 V HN 0.751 nan 8.190 nan 0.000 0.445 164 V N 3.255 123.240 119.914 0.118 0.000 2.495 164 V HA 0.715 4.833 4.120 -0.003 0.000 0.298 164 V C 0.245 176.450 176.094 0.184 0.000 1.031 164 V CA -0.553 61.807 62.300 0.101 0.000 0.871 164 V CB 1.715 33.554 31.823 0.026 0.000 0.988 164 V HN 1.025 nan 8.190 nan 0.000 0.432 165 E N 2.937 123.218 120.200 0.134 0.000 2.175 165 E HA 0.690 5.038 4.350 -0.003 0.000 0.278 165 E C -0.940 175.757 176.600 0.161 0.000 0.969 165 E CA -0.498 55.998 56.400 0.160 0.000 0.796 165 E CB 1.898 31.654 29.700 0.093 0.000 1.104 165 E HN 0.604 nan 8.360 nan 0.000 0.395 166 V N 3.459 123.526 119.914 0.255 0.000 2.443 166 V HA 0.424 4.542 4.120 -0.003 0.000 0.293 166 V C -0.704 175.551 176.094 0.268 0.000 1.021 166 V CA -1.165 61.267 62.300 0.221 0.000 0.848 166 V CB 1.221 33.148 31.823 0.174 0.000 0.998 166 V HN 0.807 nan 8.190 nan 0.000 0.424 167 N N 2.208 121.009 118.700 0.168 0.000 2.362 167 N HA 0.684 5.423 4.740 -0.003 0.000 0.298 167 N C -0.793 174.721 175.510 0.007 0.000 1.048 167 N CA -0.453 52.628 53.050 0.051 0.000 0.858 167 N CB 1.891 40.341 38.487 -0.063 0.000 1.218 167 N HN 0.628 nan 8.380 nan 0.000 0.488 168 S N 1.154 116.806 115.700 -0.080 0.000 2.503 168 S HA 0.548 5.016 4.470 -0.003 0.000 0.301 168 S C -1.309 173.124 174.600 -0.278 0.000 1.087 168 S CA -0.598 57.574 58.200 -0.047 0.000 1.042 168 S CB 0.600 63.814 63.200 0.024 0.000 1.043 168 S HN 0.391 nan 8.310 nan 0.000 0.489 169 Y N 0.120 120.460 120.300 0.067 0.000 2.512 169 Y HA 0.584 5.132 4.550 -0.003 0.000 0.348 169 Y C -0.477 175.449 175.900 0.044 0.000 0.990 169 Y CA -1.039 57.095 58.100 0.055 0.000 1.033 169 Y CB 1.589 40.072 38.460 0.039 0.000 1.259 169 Y HN 0.336 nan 8.280 nan 0.000 0.461 170 V N 2.938 122.971 119.914 0.198 0.000 2.376 170 V HA 0.636 4.754 4.120 -0.003 0.000 0.287 170 V C 0.586 176.754 176.094 0.124 0.000 1.015 170 V CA -0.107 62.271 62.300 0.130 0.000 0.834 170 V CB 0.587 32.463 31.823 0.089 0.000 1.001 170 V HN 1.129 nan 8.190 nan 0.000 0.428 171 G N 4.620 113.478 108.800 0.095 0.000 2.622 171 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.307 171 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.307 171 G C 0.797 175.748 174.900 0.086 0.000 1.226 171 G CA 1.283 46.424 45.100 0.068 0.000 0.997 171 G HN 1.151 nan 8.290 nan 0.000 0.551 172 E N 1.351 121.600 120.200 0.082 0.000 2.474 172 E HA 0.376 4.724 4.350 -0.003 0.000 0.194 172 E C 1.190 177.918 176.600 0.213 0.000 1.041 172 E CA 1.461 57.916 56.400 0.092 0.000 0.874 172 E CB -0.245 29.481 29.700 0.044 0.000 0.914 172 E HN 1.054 nan 8.360 nan 0.000 0.498 173 E N 0.666 120.989 120.200 0.206 0.000 2.197 173 E HA 0.408 4.756 4.350 -0.003 0.000 0.281 173 E C -0.295 176.401 176.600 0.161 0.000 0.995 173 E CA -1.039 55.468 56.400 0.179 0.000 0.808 173 E CB 1.001 30.761 29.700 0.100 0.000 1.093 173 E HN 0.197 nan 8.360 nan 0.000 0.394 174 I N 2.463 123.045 120.570 0.021 0.000 2.668 174 I HA -0.066 4.103 4.170 -0.003 0.000 0.285 174 I C 0.925 176.996 176.117 -0.076 0.000 1.168 174 I CA -0.174 60.987 61.300 -0.232 0.000 1.424 174 I CB 0.484 38.343 38.000 -0.236 0.000 1.377 174 I HN 0.541 nan 8.210 nan 0.000 0.560 175 V N 2.833 122.717 119.914 -0.050 0.000 3.645 175 V HA 0.491 4.609 4.120 -0.003 0.000 0.275 175 V C 0.082 176.269 176.094 0.155 0.000 1.356 175 V CA 0.058 62.401 62.300 0.071 0.000 1.051 175 V CB -0.661 31.227 31.823 0.108 0.000 0.828 175 V HN 0.700 nan 8.190 nan 0.000 0.441 176 F N 0.182 120.067 119.950 -0.109 0.000 2.650 176 F HA 0.754 5.279 4.527 -0.004 0.000 0.310 176 F C -0.956 174.736 175.800 -0.180 0.000 1.112 176 F CA -0.164 57.751 58.000 -0.143 0.000 0.986 176 F CB 1.913 40.856 39.000 -0.094 0.000 1.285 176 F HN -0.080 nan 8.300 nan 0.000 0.440 177 S N 3.115 118.281 115.700 -0.890 0.000 2.546 177 S HA 0.882 5.350 4.470 -0.003 0.000 0.272 177 S C -1.030 173.040 174.600 -0.884 0.000 1.140 177 S CA 0.040 57.887 58.200 -0.587 0.000 0.920 177 S CB 1.614 64.617 63.200 -0.329 0.000 1.083 177 S HN 1.402 nan 8.310 nan 0.000 0.476 178 G N 2.561 111.165 108.800 -0.326 0.000 2.742 178 G HA2 0.568 4.527 3.960 -0.003 0.000 0.296 178 G HA3 0.568 4.527 3.960 -0.003 0.000 0.296 178 G C -1.828 173.069 174.900 -0.006 0.000 1.436 178 G CA -0.749 44.195 45.100 -0.260 0.000 0.928 178 G HN 0.718 nan 8.290 nan 0.000 0.520 179 R N 1.024 121.426 120.500 -0.164 0.000 2.295 179 R HA 0.600 4.939 4.340 -0.003 0.000 0.324 179 R C -1.326 174.885 176.300 -0.148 0.000 0.968 179 R CA -0.603 55.483 56.100 -0.024 0.000 0.837 179 R CB 0.713 30.990 30.300 -0.039 0.000 1.133 179 R HN 0.285 nan 8.270 nan 0.000 0.450 180 F N 2.315 122.284 119.950 0.032 0.000 2.444 180 F HA 0.276 4.801 4.527 -0.003 0.000 0.342 180 F C -0.256 175.561 175.800 0.029 0.000 1.121 180 F CA -0.870 57.156 58.000 0.043 0.000 0.997 180 F CB 1.896 40.913 39.000 0.028 0.000 1.130 180 F HN 0.442 nan 8.300 nan 0.000 0.454 181 D N 4.151 124.640 120.400 0.148 0.000 2.359 181 D HA 0.367 5.006 4.640 -0.003 0.000 0.230 181 D C -0.363 176.001 176.300 0.108 0.000 1.118 181 D CA -0.241 53.820 54.000 0.101 0.000 0.844 181 D CB 0.796 41.629 40.800 0.056 0.000 1.059 181 D HN 0.114 nan 8.370 nan 0.000 0.493 182 M N 2.314 121.969 119.600 0.092 0.000 2.209 182 M HA 0.410 4.889 4.480 -0.003 0.000 0.355 182 M C 0.055 176.384 176.300 0.049 0.000 1.171 182 M CA -0.745 54.598 55.300 0.072 0.000 1.069 182 M CB -0.253 32.379 32.600 0.053 0.000 1.622 182 M HN 0.446 nan 8.290 nan 0.000 0.459 183 Y N 0.000 120.327 120.300 0.045 0.000 2.660 183 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 183 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 183 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 183 Y HN 0.000 nan 8.280 nan 0.000 0.758