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 3ha4_1_E DATA FIRST_RESID 70 DATA SEQUENCE PRRPPWPLLH QRVVLLREGK GAPEDIALMW EQTKHYYPAD WLIPLELTQV DATA SEQUENCE LKYSSGKYLQ TYVADPDEMR KEVLMQLLNV KYGRVSDPNG GRVNKDVEEI DATA SEQUENCE ISMAVDDLEN M 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 70 P HA 0.000 nan 4.420 nan 0.000 0.216 70 P C 0.000 177.264 177.300 -0.059 0.000 1.155 70 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 70 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 71 R N 0.942 121.399 120.500 -0.072 0.000 2.721 71 R HA 0.216 4.557 4.340 0.001 0.000 0.296 71 R C 0.037 176.139 176.300 -0.331 0.000 1.174 71 R CA -0.342 55.691 56.100 -0.112 0.000 1.129 71 R CB 0.411 30.695 30.300 -0.027 0.000 1.316 71 R HN 0.365 nan 8.270 nan 0.000 0.571 72 R N 2.558 122.777 120.500 -0.469 0.000 2.242 72 R HA 0.212 4.553 4.340 0.001 0.000 0.334 72 R C -2.125 173.971 176.300 -0.340 0.000 1.071 72 R CA -1.545 54.057 56.100 -0.829 0.000 0.922 72 R CB 0.481 30.420 30.300 -0.602 0.000 1.023 72 R HN 0.030 nan 8.270 nan 0.000 0.458 73 P HA 0.113 nan 4.420 nan 0.000 0.267 73 P C -2.516 174.860 177.300 0.126 0.000 1.205 73 P CA -1.132 61.959 63.100 -0.014 0.000 0.765 73 P CB 0.275 32.000 31.700 0.043 0.000 0.828 74 P HA -0.084 nan 4.420 nan 0.000 0.265 74 P C 0.480 177.898 177.300 0.197 0.000 1.193 74 P CA -0.130 63.070 63.100 0.167 0.000 0.765 74 P CB 0.338 32.092 31.700 0.090 0.000 0.823 75 W N 7.040 128.353 121.300 0.021 0.000 2.318 75 W HA -0.145 4.516 4.660 0.001 0.000 0.313 75 W C -1.098 175.331 176.519 -0.150 0.000 1.221 75 W CA 1.872 59.072 57.345 -0.241 0.000 1.266 75 W CB -2.210 27.076 29.460 -0.289 0.000 1.150 75 W HN 0.494 nan 8.180 nan 0.000 0.496 76 P HA -0.190 nan 4.420 nan 0.000 0.216 76 P C 1.916 179.147 177.300 -0.116 0.000 1.153 76 P CA 1.499 64.499 63.100 -0.167 0.000 0.848 76 P CB -0.228 31.454 31.700 -0.030 0.000 0.787 77 L N -1.121 120.069 121.223 -0.054 0.000 2.056 77 L HA -0.087 4.253 4.340 0.001 0.000 0.207 77 L C 2.194 179.024 176.870 -0.067 0.000 1.078 77 L CA 1.593 56.408 54.840 -0.043 0.000 0.749 77 L CB -1.848 40.206 42.059 -0.009 0.000 0.901 77 L HN -0.064 nan 8.230 nan 0.000 0.433 78 L N -0.743 120.437 121.223 -0.072 0.000 2.017 78 L HA -0.251 4.090 4.340 0.001 0.000 0.208 78 L C 2.700 179.479 176.870 -0.151 0.000 1.073 78 L CA 1.935 56.730 54.840 -0.076 0.000 0.745 78 L CB -1.043 40.992 42.059 -0.040 0.000 0.894 78 L HN 0.480 nan 8.230 nan 0.000 0.432 79 H N -0.686 118.147 119.070 -0.395 0.000 2.353 79 H HA -0.219 4.338 4.556 0.001 0.000 0.300 79 H C 2.112 177.281 175.328 -0.266 0.000 1.090 79 H CA 2.061 57.847 56.048 -0.436 0.000 1.327 79 H CB 0.136 29.445 29.762 -0.755 0.000 1.383 79 H HN 0.591 nan 8.280 nan 0.000 0.508 80 Q N 0.547 120.214 119.800 -0.222 0.000 2.084 80 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 80 Q C 2.532 178.422 176.000 -0.185 0.000 0.978 80 Q CA 1.148 56.834 55.803 -0.195 0.000 0.844 80 Q CB 0.090 28.774 28.738 -0.090 0.000 0.898 80 Q HN 0.435 nan 8.270 nan 0.000 0.426 81 R N -0.469 119.948 120.500 -0.139 0.000 2.081 81 R HA -0.112 4.229 4.340 0.001 0.000 0.235 81 R C 2.330 178.562 176.300 -0.113 0.000 1.131 81 R CA 1.512 57.554 56.100 -0.096 0.000 0.960 81 R CB -0.383 29.885 30.300 -0.052 0.000 0.856 81 R HN 0.190 nan 8.270 nan 0.000 0.436 82 V N 0.704 120.527 119.914 -0.152 0.000 2.343 82 V HA -0.210 3.910 4.120 0.001 0.000 0.247 82 V C 2.442 178.426 176.094 -0.184 0.000 1.051 82 V CA 1.558 63.771 62.300 -0.144 0.000 1.036 82 V CB -0.395 31.338 31.823 -0.151 0.000 0.654 82 V HN 0.108 nan 8.190 nan 0.000 0.451 83 V N -0.545 119.195 119.914 -0.289 0.000 2.295 83 V HA -0.234 3.887 4.120 0.001 0.000 0.246 83 V C 2.423 178.428 176.094 -0.148 0.000 1.049 83 V CA 1.649 63.801 62.300 -0.246 0.000 1.024 83 V CB -0.559 31.076 31.823 -0.315 0.000 0.648 83 V HN 0.382 nan 8.190 nan 0.000 0.447 84 L N -0.320 120.824 121.223 -0.132 0.000 2.042 84 L HA -0.179 4.161 4.340 0.001 0.000 0.210 84 L C 2.276 179.103 176.870 -0.073 0.000 1.076 84 L CA 1.901 56.688 54.840 -0.089 0.000 0.749 84 L CB -1.182 40.830 42.059 -0.078 0.000 0.893 84 L HN 0.316 nan 8.230 nan 0.000 0.432 85 L N -0.416 120.763 121.223 -0.072 0.000 2.156 85 L HA -0.194 4.146 4.340 0.001 0.000 0.208 85 L C 2.600 179.443 176.870 -0.045 0.000 1.095 85 L CA 1.512 56.323 54.840 -0.050 0.000 0.770 85 L CB -0.438 41.599 42.059 -0.035 0.000 0.914 85 L HN 0.351 nan 8.230 nan 0.000 0.439 86 R N -0.159 120.301 120.500 -0.066 0.000 2.115 86 R HA -0.104 4.236 4.340 0.001 0.000 0.226 86 R C 1.499 177.751 176.300 -0.080 0.000 1.100 86 R CA 0.977 57.031 56.100 -0.078 0.000 0.980 86 R CB -0.013 30.240 30.300 -0.077 0.000 0.875 86 R HN 0.273 nan 8.270 nan 0.000 0.445 87 E N -0.084 120.072 120.200 -0.073 0.000 2.476 87 E HA 0.077 4.427 4.350 0.001 0.000 0.191 87 E C 0.656 177.225 176.600 -0.052 0.000 1.064 87 E CA 0.663 57.023 56.400 -0.065 0.000 0.866 87 E CB 0.677 30.339 29.700 -0.064 0.000 0.952 87 E HN 0.631 nan 8.360 nan 0.000 0.492 88 G N 1.570 110.342 108.800 -0.046 0.000 2.162 88 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 88 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 88 G C 0.465 175.347 174.900 -0.030 0.000 0.976 88 G CA 0.427 45.509 45.100 -0.029 0.000 0.655 88 G HN 0.125 nan 8.290 nan 0.000 0.533 89 K N 0.383 120.759 120.400 -0.039 0.000 2.209 89 K HA 0.645 4.965 4.320 0.001 0.000 0.238 89 K C 1.366 177.942 176.600 -0.041 0.000 1.028 89 K CA 0.079 56.344 56.287 -0.037 0.000 0.935 89 K CB 0.328 32.804 32.500 -0.039 0.000 1.162 89 K HN 1.317 nan 8.250 nan 0.000 0.485 90 G N 0.180 108.958 108.800 -0.035 0.000 2.598 90 G HA2 -0.217 3.744 3.960 0.001 0.000 0.269 90 G HA3 -0.217 3.744 3.960 0.001 0.000 0.269 90 G C -0.675 174.200 174.900 -0.042 0.000 1.289 90 G CA 0.039 45.118 45.100 -0.035 0.000 0.926 90 G HN 0.803 nan 8.290 nan 0.000 0.567 91 A N 0.234 123.029 122.820 -0.042 0.000 2.271 91 A HA 0.794 5.115 4.320 0.001 0.000 0.317 91 A C -0.703 176.825 177.584 -0.093 0.000 1.245 91 A CA -0.381 51.623 52.037 -0.055 0.000 0.857 91 A CB 1.527 20.513 19.000 -0.024 0.000 1.175 91 A HN 0.425 nan 8.150 nan 0.000 0.512 92 P HA -0.206 nan 4.420 nan 0.000 0.213 92 P C 0.927 178.124 177.300 -0.170 0.000 1.170 92 P CA 1.588 64.472 63.100 -0.360 0.000 0.902 92 P CB 0.193 31.219 31.700 -1.123 0.000 0.789 93 E N -0.338 119.824 120.200 -0.063 0.000 2.236 93 E HA -0.240 4.111 4.350 0.001 0.000 0.205 93 E C 1.566 178.194 176.600 0.047 0.000 1.028 93 E CA 1.664 58.101 56.400 0.061 0.000 0.827 93 E CB -1.027 28.721 29.700 0.080 0.000 0.735 93 E HN 0.356 nan 8.360 nan 0.000 0.470 94 D N 0.108 120.522 120.400 0.022 0.000 2.311 94 D HA -0.144 4.496 4.640 0.001 0.000 0.212 94 D C 1.731 178.068 176.300 0.063 0.000 0.972 94 D CA 0.345 54.367 54.000 0.038 0.000 0.887 94 D CB -0.181 40.631 40.800 0.021 0.000 0.915 94 D HN 0.186 nan 8.370 nan 0.000 0.497 95 I N 1.379 121.985 120.570 0.061 0.000 2.091 95 I HA -0.393 3.777 4.170 0.001 0.000 0.240 95 I C 2.106 178.309 176.117 0.145 0.000 1.046 95 I CA 1.664 63.020 61.300 0.092 0.000 1.306 95 I CB -0.523 37.532 38.000 0.091 0.000 1.018 95 I HN -0.033 nan 8.210 nan 0.000 0.404 96 A N 0.492 123.395 122.820 0.139 0.000 1.902 96 A HA -0.233 4.088 4.320 0.001 0.000 0.217 96 A C 2.414 180.094 177.584 0.159 0.000 1.181 96 A CA 1.705 53.844 52.037 0.170 0.000 0.623 96 A CB -0.945 18.133 19.000 0.129 0.000 0.818 96 A HN 0.581 nan 8.150 nan 0.000 0.443 97 L N -1.047 120.248 121.223 0.119 0.000 2.017 97 L HA -0.234 4.106 4.340 0.001 0.000 0.208 97 L C 2.759 179.701 176.870 0.119 0.000 1.073 97 L CA 1.959 56.862 54.840 0.105 0.000 0.745 97 L CB -0.294 41.817 42.059 0.086 0.000 0.894 97 L HN 0.467 nan 8.230 nan 0.000 0.432 98 M N -1.359 118.321 119.600 0.132 0.000 2.065 98 M HA -0.335 4.146 4.480 0.001 0.000 0.259 98 M C 2.192 178.622 176.300 0.216 0.000 1.069 98 M CA 2.491 57.881 55.300 0.150 0.000 1.110 98 M CB -0.834 31.840 32.600 0.123 0.000 1.328 98 M HN 0.515 nan 8.290 nan 0.000 0.405 99 W N 1.462 122.782 121.300 0.032 0.000 2.335 99 W HA -0.258 4.402 4.660 0.000 0.000 0.311 99 W C 1.924 178.433 176.519 -0.015 0.000 1.213 99 W CA 1.404 58.761 57.345 0.020 0.000 1.274 99 W CB -0.137 29.331 29.460 0.014 0.000 1.148 99 W HN 0.211 nan 8.180 nan 0.000 0.498 100 E N 0.652 120.757 120.200 -0.158 0.000 2.068 100 E HA -0.309 4.042 4.350 0.001 0.000 0.207 100 E C 2.076 178.424 176.600 -0.419 0.000 1.032 100 E CA 2.276 58.444 56.400 -0.387 0.000 0.839 100 E CB -1.037 28.606 29.700 -0.095 0.000 0.758 100 E HN 0.473 nan 8.360 nan 0.000 0.457 101 Q N -0.887 118.889 119.800 -0.041 0.000 2.226 101 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 101 Q C 2.168 178.308 176.000 0.233 0.000 0.975 101 Q CA 1.809 57.735 55.803 0.206 0.000 0.866 101 Q CB -0.182 28.726 28.738 0.284 0.000 0.915 101 Q HN 0.457 nan 8.270 nan 0.000 0.440 102 T N -1.070 113.539 114.554 0.092 0.000 2.896 102 T HA -0.054 4.297 4.350 0.001 0.000 0.263 102 T C 1.661 176.329 174.700 -0.053 0.000 1.050 102 T CA 0.652 62.872 62.100 0.200 0.000 1.140 102 T CB 0.077 69.094 68.868 0.249 0.000 0.877 102 T HN 0.079 nan 8.240 nan 0.000 0.457 103 K N 0.118 120.201 120.400 -0.527 0.000 2.009 103 K HA -0.152 4.169 4.320 0.001 0.000 0.210 103 K C 2.288 178.701 176.600 -0.312 0.000 1.049 103 K CA 2.122 58.053 56.287 -0.592 0.000 0.929 103 K CB -0.390 31.525 32.500 -0.976 0.000 0.714 103 K HN 0.653 nan 8.250 nan 0.000 0.440 104 H N -1.675 117.219 119.070 -0.293 0.000 2.326 104 H HA -0.105 4.451 4.556 0.001 0.000 0.301 104 H C 1.383 176.414 175.328 -0.495 0.000 1.081 104 H CA 1.443 57.233 56.048 -0.428 0.000 1.334 104 H CB 0.111 29.512 29.762 -0.602 0.000 1.385 104 H HN 0.220 nan 8.280 nan 0.000 0.504 105 Y N -2.038 118.230 120.300 -0.053 0.000 2.458 105 Y HA 0.107 4.657 4.550 0.001 0.000 0.254 105 Y C -0.101 175.428 175.900 -0.620 0.000 1.120 105 Y CA -0.009 57.889 58.100 -0.337 0.000 1.282 105 Y CB 0.703 38.907 38.460 -0.426 0.000 1.109 105 Y HN 0.141 nan 8.280 nan 0.000 0.526 106 Y N -0.153 120.210 120.300 0.106 0.000 2.555 106 Y HA 0.302 4.852 4.550 0.001 0.000 0.317 106 Y C -1.909 174.004 175.900 0.021 0.000 0.928 106 Y CA -2.736 55.399 58.100 0.058 0.000 1.116 106 Y CB 0.326 38.862 38.460 0.126 0.000 1.169 106 Y HN -0.069 nan 8.280 nan 0.000 0.627 107 P HA -0.203 nan 4.420 nan 0.000 0.220 107 P C 1.074 178.429 177.300 0.093 0.000 1.144 107 P CA 1.773 64.900 63.100 0.045 0.000 0.800 107 P CB 0.447 32.149 31.700 0.004 0.000 0.772 108 A N -1.159 121.723 122.820 0.102 0.000 2.390 108 A HA 0.143 4.463 4.320 0.001 0.000 0.232 108 A C 0.607 178.269 177.584 0.131 0.000 1.233 108 A CA -0.084 52.017 52.037 0.108 0.000 0.907 108 A CB -0.475 18.565 19.000 0.067 0.000 0.967 108 A HN 0.083 nan 8.150 nan 0.000 0.512 109 D N -0.455 120.024 120.400 0.131 0.000 2.302 109 D HA 0.231 4.871 4.640 0.001 0.000 0.248 109 D C 1.071 177.467 176.300 0.159 0.000 1.094 109 D CA -0.305 53.723 54.000 0.047 0.000 0.897 109 D CB 0.393 41.253 40.800 0.101 0.000 1.200 109 D HN 0.458 nan 8.370 nan 0.000 0.429 110 W N 3.390 124.794 121.300 0.174 0.000 2.842 110 W HA 0.085 4.746 4.660 0.001 0.000 0.267 110 W C 1.098 177.718 176.519 0.169 0.000 1.219 110 W CA -0.395 57.038 57.345 0.147 0.000 1.458 110 W CB -0.784 28.729 29.460 0.088 0.000 1.006 110 W HN 0.330 nan 8.180 nan 0.000 0.603 111 L N 2.384 123.410 121.223 -0.328 0.000 1.989 111 L HA -0.167 4.174 4.340 0.001 0.000 0.211 111 L C 2.390 179.300 176.870 0.067 0.000 1.071 111 L CA 2.231 56.926 54.840 -0.242 0.000 0.749 111 L CB -0.983 40.795 42.059 -0.469 0.000 0.890 111 L HN -0.114 nan 8.230 nan 0.000 0.431 112 I N -0.604 120.019 120.570 0.089 0.000 2.202 112 I HA -0.193 3.977 4.170 0.001 0.000 0.242 112 I C -0.325 175.882 176.117 0.151 0.000 1.091 112 I CA 1.124 62.496 61.300 0.120 0.000 1.368 112 I CB -1.575 36.504 38.000 0.132 0.000 1.058 112 I HN 0.243 nan 8.210 nan 0.000 0.410 113 P HA -0.184 nan 4.420 nan 0.000 0.216 113 P C 1.822 179.176 177.300 0.090 0.000 1.153 113 P CA 1.335 64.526 63.100 0.153 0.000 0.858 113 P CB 0.023 31.863 31.700 0.232 0.000 0.789 114 L N -0.500 120.821 121.223 0.164 0.000 2.046 114 L HA -0.182 4.158 4.340 0.001 0.000 0.208 114 L C 2.457 179.375 176.870 0.080 0.000 1.077 114 L CA 1.861 56.785 54.840 0.141 0.000 0.747 114 L CB -1.509 40.694 42.059 0.240 0.000 0.896 114 L HN -0.055 nan 8.230 nan 0.000 0.432 115 E N -0.719 119.525 120.200 0.073 0.000 2.106 115 E HA -0.207 4.144 4.350 0.001 0.000 0.192 115 E C 2.110 178.700 176.600 -0.017 0.000 0.984 115 E CA 0.987 57.398 56.400 0.018 0.000 0.806 115 E CB -0.248 29.429 29.700 -0.038 0.000 0.750 115 E HN 0.201 nan 8.360 nan 0.000 0.458 116 L N 0.267 121.472 121.223 -0.030 0.000 2.083 116 L HA -0.121 4.220 4.340 0.001 0.000 0.209 116 L C 2.251 179.058 176.870 -0.105 0.000 1.083 116 L CA 1.936 56.725 54.840 -0.084 0.000 0.752 116 L CB -0.932 41.036 42.059 -0.151 0.000 0.899 116 L HN 0.179 nan 8.230 nan 0.000 0.433 117 T N -1.173 113.329 114.554 -0.088 0.000 2.759 117 T HA -0.193 4.157 4.350 0.001 0.000 0.269 117 T C 1.813 176.453 174.700 -0.099 0.000 1.042 117 T CA 1.111 63.152 62.100 -0.098 0.000 1.140 117 T CB -0.097 68.732 68.868 -0.065 0.000 0.864 117 T HN 0.334 nan 8.240 nan 0.000 0.455 118 Q N 0.612 120.386 119.800 -0.042 0.000 2.119 118 Q HA -0.013 4.327 4.340 0.001 0.000 0.201 118 Q C 2.685 178.696 176.000 0.019 0.000 0.972 118 Q CA 0.856 56.669 55.803 0.016 0.000 0.847 118 Q CB -1.012 27.791 28.738 0.108 0.000 0.903 118 Q HN 0.425 nan 8.270 nan 0.000 0.433 119 V N 1.658 121.558 119.914 -0.025 0.000 2.255 119 V HA -0.274 3.847 4.120 0.001 0.000 0.247 119 V C 2.523 178.572 176.094 -0.076 0.000 1.051 119 V CA 1.662 63.931 62.300 -0.051 0.000 1.018 119 V CB -0.860 30.931 31.823 -0.053 0.000 0.641 119 V HN 0.242 nan 8.190 nan 0.000 0.445 120 L N -0.145 121.023 121.223 -0.092 0.000 1.989 120 L HA -0.266 4.074 4.340 0.001 0.000 0.211 120 L C 2.626 179.413 176.870 -0.140 0.000 1.071 120 L CA 2.336 57.117 54.840 -0.099 0.000 0.749 120 L CB -0.808 41.179 42.059 -0.120 0.000 0.890 120 L HN 0.326 nan 8.230 nan 0.000 0.431 121 K N -0.287 119.975 120.400 -0.231 0.000 2.074 121 K HA -0.218 4.102 4.320 0.001 0.000 0.209 121 K C 1.379 177.702 176.600 -0.462 0.000 1.048 121 K CA 1.847 57.875 56.287 -0.431 0.000 0.926 121 K CB -0.036 32.045 32.500 -0.699 0.000 0.713 121 K HN 0.259 nan 8.250 nan 0.000 0.444 122 Y N -0.173 120.080 120.300 -0.078 0.000 2.557 122 Y HA 0.325 4.875 4.550 0.001 0.000 0.247 122 Y C 0.259 176.084 175.900 -0.124 0.000 1.164 122 Y CA -0.511 57.537 58.100 -0.086 0.000 1.218 122 Y CB 0.852 39.261 38.460 -0.086 0.000 1.210 122 Y HN -0.147 nan 8.280 nan 0.000 0.529 123 S N 0.359 116.035 115.700 -0.040 0.000 2.632 123 S HA 0.404 4.874 4.470 0.001 0.000 0.271 123 S C 0.289 174.873 174.600 -0.028 0.000 1.260 123 S CA -0.742 57.370 58.200 -0.147 0.000 1.010 123 S CB 0.759 63.803 63.200 -0.260 0.000 0.965 123 S HN 0.337 nan 8.310 nan 0.000 0.534 124 S N 1.169 116.879 115.700 0.017 0.000 2.586 124 S HA 0.456 4.927 4.470 0.001 0.000 0.274 124 S C 1.471 176.139 174.600 0.113 0.000 1.281 124 S CA -0.431 57.812 58.200 0.071 0.000 1.035 124 S CB 1.068 64.321 63.200 0.088 0.000 0.962 124 S HN 0.807 nan 8.310 nan 0.000 0.512 125 G N 1.818 110.662 108.800 0.073 0.000 2.505 125 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 125 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 125 G C 1.281 176.228 174.900 0.079 0.000 1.145 125 G CA 1.229 46.369 45.100 0.065 0.000 0.761 125 G HN 0.749 nan 8.290 nan 0.000 0.571 126 K N -0.532 119.916 120.400 0.080 0.000 1.990 126 K HA -0.247 4.074 4.320 0.001 0.000 0.225 126 K C 2.156 178.821 176.600 0.108 0.000 1.053 126 K CA 2.106 58.436 56.287 0.073 0.000 0.982 126 K CB -0.654 31.896 32.500 0.084 0.000 0.734 126 K HN 0.403 nan 8.250 nan 0.000 0.448 127 Y N 0.248 120.586 120.300 0.064 0.000 2.207 127 Y HA -0.262 4.289 4.550 0.001 0.000 0.287 127 Y C 1.829 177.836 175.900 0.179 0.000 1.156 127 Y CA 1.248 59.451 58.100 0.171 0.000 1.182 127 Y CB -0.100 38.477 38.460 0.196 0.000 0.979 127 Y HN 0.088 nan 8.280 nan 0.000 0.521 128 L N 0.820 122.289 121.223 0.410 0.000 2.017 128 L HA -0.238 4.102 4.340 0.001 0.000 0.208 128 L C 2.380 179.310 176.870 0.099 0.000 1.073 128 L CA 1.825 56.845 54.840 0.300 0.000 0.745 128 L CB -1.127 41.046 42.059 0.191 0.000 0.894 128 L HN 0.374 nan 8.230 nan 0.000 0.432 129 Q N -1.519 118.298 119.800 0.028 0.000 2.046 129 Q HA -0.172 4.169 4.340 0.001 0.000 0.200 129 Q C 1.973 177.897 176.000 -0.126 0.000 0.975 129 Q CA 2.039 57.822 55.803 -0.033 0.000 0.836 129 Q CB -0.481 28.238 28.738 -0.032 0.000 0.896 129 Q HN 0.505 nan 8.270 nan 0.000 0.428 130 T N 0.795 115.191 114.554 -0.264 0.000 2.597 130 T HA -0.199 4.151 4.350 0.001 0.000 0.267 130 T C 1.388 175.767 174.700 -0.535 0.000 1.053 130 T CA 1.844 63.627 62.100 -0.528 0.000 1.165 130 T CB -0.398 67.876 68.868 -0.990 0.000 0.863 130 T HN 0.363 nan 8.240 nan 0.000 0.427 131 Y N -0.180 120.006 120.300 -0.189 0.000 2.462 131 Y HA 0.536 5.086 4.550 -0.000 0.000 0.261 131 Y C 0.653 176.509 175.900 -0.074 0.000 1.146 131 Y CA -0.633 57.364 58.100 -0.173 0.000 1.283 131 Y CB 0.413 38.677 38.460 -0.327 0.000 1.090 131 Y HN 0.049 nan 8.280 nan 0.000 0.526 132 V N 0.624 120.581 119.914 0.071 0.000 2.483 132 V HA 0.839 4.960 4.120 0.001 0.000 0.297 132 V C -0.475 175.643 176.094 0.040 0.000 1.027 132 V CA -1.253 61.091 62.300 0.073 0.000 0.855 132 V CB 0.803 32.678 31.823 0.088 0.000 0.995 132 V HN 0.116 nan 8.190 nan 0.000 0.424 133 A N 4.700 127.546 122.820 0.043 0.000 2.409 133 A HA 0.535 4.855 4.320 0.001 0.000 0.262 133 A C 0.477 178.085 177.584 0.040 0.000 1.113 133 A CA 0.532 52.588 52.037 0.032 0.000 0.790 133 A CB -0.102 18.919 19.000 0.035 0.000 1.046 133 A HN 1.488 nan 8.150 nan 0.000 0.496 134 D N 2.065 122.482 120.400 0.029 0.000 3.133 134 D HA -0.109 4.531 4.640 0.001 0.000 0.239 134 D C -1.820 174.498 176.300 0.030 0.000 1.136 134 D CA 0.688 54.706 54.000 0.030 0.000 0.898 134 D CB -0.376 40.447 40.800 0.038 0.000 0.959 134 D HN 0.303 nan 8.370 nan 0.000 0.415 135 P HA -0.113 nan 4.420 nan 0.000 0.215 135 P C 1.264 178.562 177.300 -0.003 0.000 1.157 135 P CA 0.797 63.906 63.100 0.016 0.000 0.863 135 P CB 0.186 31.899 31.700 0.022 0.000 0.787 136 D N -0.500 119.901 120.400 0.002 0.000 2.219 136 D HA -0.186 4.455 4.640 0.001 0.000 0.205 136 D C 1.842 178.144 176.300 0.002 0.000 0.970 136 D CA 0.909 54.907 54.000 -0.005 0.000 0.851 136 D CB 0.108 40.908 40.800 -0.000 0.000 0.943 136 D HN 0.094 nan 8.370 nan 0.000 0.488 137 E N 0.338 120.549 120.200 0.020 0.000 2.106 137 E HA -0.156 4.194 4.350 0.001 0.000 0.192 137 E C 2.246 178.872 176.600 0.044 0.000 0.984 137 E CA 0.788 57.212 56.400 0.040 0.000 0.806 137 E CB -0.392 29.342 29.700 0.057 0.000 0.750 137 E HN 0.264 nan 8.360 nan 0.000 0.458 138 M N 0.110 119.716 119.600 0.011 0.000 2.067 138 M HA -0.209 4.271 4.480 0.001 0.000 0.260 138 M C 2.488 178.683 176.300 -0.175 0.000 1.069 138 M CA 1.889 57.148 55.300 -0.069 0.000 1.117 138 M CB -0.209 32.309 32.600 -0.135 0.000 1.334 138 M HN 0.099 nan 8.290 nan 0.000 0.407 139 R N 0.558 120.971 120.500 -0.144 0.000 2.159 139 R HA -0.258 4.082 4.340 0.001 0.000 0.249 139 R C 1.944 178.200 176.300 -0.073 0.000 1.136 139 R CA 2.602 58.625 56.100 -0.127 0.000 0.951 139 R CB -0.373 29.880 30.300 -0.077 0.000 0.876 139 R HN 0.459 nan 8.270 nan 0.000 0.440 140 K N -0.210 120.181 120.400 -0.016 0.000 2.209 140 K HA -0.145 4.176 4.320 0.001 0.000 0.204 140 K C 1.996 178.640 176.600 0.073 0.000 1.048 140 K CA 1.542 57.846 56.287 0.027 0.000 0.940 140 K CB -0.017 32.508 32.500 0.042 0.000 0.729 140 K HN 0.443 nan 8.250 nan 0.000 0.451 141 E N 0.245 120.510 120.200 0.109 0.000 2.170 141 E HA -0.075 4.275 4.350 0.001 0.000 0.191 141 E C 1.975 178.778 176.600 0.339 0.000 0.981 141 E CA 0.509 57.079 56.400 0.284 0.000 0.830 141 E CB 0.283 30.292 29.700 0.514 0.000 0.775 141 E HN 0.018 nan 8.360 nan 0.000 0.470 142 V N 1.581 121.476 119.914 -0.032 0.000 2.323 142 V HA -0.214 3.906 4.120 0.001 0.000 0.244 142 V C 2.312 178.420 176.094 0.024 0.000 1.041 142 V CA 1.241 63.423 62.300 -0.197 0.000 1.025 142 V CB -0.364 31.157 31.823 -0.503 0.000 0.656 142 V HN 0.246 nan 8.190 nan 0.000 0.451 143 L N -0.300 120.927 121.223 0.006 0.000 2.191 143 L HA -0.123 4.218 4.340 0.001 0.000 0.212 143 L C 2.092 179.011 176.870 0.083 0.000 1.103 143 L CA 2.232 57.092 54.840 0.034 0.000 0.769 143 L CB -0.551 41.520 42.059 0.018 0.000 0.908 143 L HN 0.376 nan 8.230 nan 0.000 0.438 144 M N -1.326 118.347 119.600 0.121 0.000 2.435 144 M HA -0.019 4.461 4.480 0.001 0.000 0.265 144 M C 2.107 178.504 176.300 0.162 0.000 1.104 144 M CA 1.373 56.755 55.300 0.136 0.000 1.140 144 M CB -0.116 32.565 32.600 0.135 0.000 1.372 144 M HN 0.456 nan 8.290 nan 0.000 0.456 145 Q N 0.065 119.999 119.800 0.223 0.000 2.083 145 Q HA -0.099 4.241 4.340 0.001 0.000 0.198 145 Q C 1.825 177.935 176.000 0.183 0.000 0.969 145 Q CA 1.653 57.595 55.803 0.231 0.000 0.838 145 Q CB -0.234 28.724 28.738 0.367 0.000 0.900 145 Q HN 0.600 nan 8.270 nan 0.000 0.436 146 L N 0.323 121.645 121.223 0.165 0.000 1.990 146 L HA -0.258 4.083 4.340 0.001 0.000 0.213 146 L C 2.466 179.360 176.870 0.041 0.000 1.072 146 L CA 1.318 56.225 54.840 0.111 0.000 0.755 146 L CB -0.567 41.537 42.059 0.076 0.000 0.889 146 L HN 0.366 nan 8.230 nan 0.000 0.432 147 L N -0.513 120.738 121.223 0.047 0.000 2.083 147 L HA -0.226 4.114 4.340 0.001 0.000 0.209 147 L C 2.289 179.203 176.870 0.074 0.000 1.083 147 L CA 1.045 55.902 54.840 0.028 0.000 0.752 147 L CB -0.661 41.486 42.059 0.146 0.000 0.899 147 L HN 0.344 nan 8.230 nan 0.000 0.433 148 N N -0.273 118.493 118.700 0.111 0.000 2.084 148 N HA -0.157 4.584 4.740 0.001 0.000 0.190 148 N C 1.856 177.420 175.510 0.089 0.000 1.030 148 N CA 1.224 54.346 53.050 0.120 0.000 0.849 148 N CB -0.588 37.967 38.487 0.113 0.000 1.012 148 N HN 0.035 nan 8.380 nan 0.000 0.423 149 V N 1.233 121.193 119.914 0.077 0.000 2.343 149 V HA -0.234 3.887 4.120 0.001 0.000 0.247 149 V C 2.355 178.447 176.094 -0.004 0.000 1.051 149 V CA 1.586 63.931 62.300 0.076 0.000 1.036 149 V CB -0.484 31.426 31.823 0.144 0.000 0.654 149 V HN 0.380 nan 8.190 nan 0.000 0.451 150 K N -0.505 119.821 120.400 -0.124 0.000 2.026 150 K HA -0.189 4.131 4.320 0.001 0.000 0.208 150 K C 1.807 178.267 176.600 -0.234 0.000 1.048 150 K CA 1.884 57.997 56.287 -0.291 0.000 0.929 150 K CB -0.206 31.942 32.500 -0.587 0.000 0.713 150 K HN 0.498 nan 8.250 nan 0.000 0.439 151 Y N 0.180 120.496 120.300 0.026 0.000 2.462 151 Y HA 0.245 4.795 4.550 0.001 0.000 0.293 151 Y C 1.131 177.045 175.900 0.024 0.000 1.195 151 Y CA 0.140 58.253 58.100 0.021 0.000 1.276 151 Y CB 0.200 38.672 38.460 0.021 0.000 1.082 151 Y HN 0.395 nan 8.280 nan 0.000 0.514 152 G N 0.595 109.470 108.800 0.126 0.000 2.179 152 G HA2 -0.392 3.569 3.960 0.001 0.000 0.257 152 G HA3 -0.392 3.569 3.960 0.001 0.000 0.257 152 G C 1.283 176.237 174.900 0.089 0.000 1.010 152 G CA 0.520 45.675 45.100 0.091 0.000 0.736 152 G HN 0.482 nan 8.290 nan 0.000 0.513 153 R N -1.031 119.532 120.500 0.105 0.000 2.280 153 R HA 0.303 4.643 4.340 0.001 0.000 0.207 153 R C 0.879 177.218 176.300 0.066 0.000 1.043 153 R CA 1.269 57.420 56.100 0.085 0.000 1.006 153 R CB 0.206 30.565 30.300 0.098 0.000 0.885 153 R HN 0.484 nan 8.270 nan 0.000 0.467 154 V N -1.255 118.699 119.914 0.067 0.000 3.130 154 V HA 0.497 4.617 4.120 0.001 0.000 0.310 154 V C -0.598 175.527 176.094 0.052 0.000 1.158 154 V CA -1.208 61.125 62.300 0.056 0.000 1.029 154 V CB 2.353 34.214 31.823 0.064 0.000 1.057 154 V HN -0.024 nan 8.190 nan 0.000 0.436 155 S N -0.089 115.633 115.700 0.038 0.000 2.541 155 S HA 0.554 5.024 4.470 0.001 0.000 0.280 155 S C -1.287 173.324 174.600 0.018 0.000 1.112 155 S CA -0.778 57.441 58.200 0.031 0.000 0.925 155 S CB 1.835 65.048 63.200 0.022 0.000 1.067 155 S HN 0.782 nan 8.310 nan 0.000 0.479 156 D N 2.650 123.059 120.400 0.015 0.000 2.389 156 D HA 0.515 5.155 4.640 0.001 0.000 0.247 156 D C -1.370 174.918 176.300 -0.019 0.000 1.128 156 D CA 0.119 54.111 54.000 -0.012 0.000 0.884 156 D CB -0.256 40.535 40.800 -0.014 0.000 1.194 156 D HN 0.313 nan 8.370 nan 0.000 0.441 157 P HA -0.224 nan 4.420 nan 0.000 0.298 157 P C -1.223 176.020 177.300 -0.094 0.000 1.886 157 P CA 0.540 63.608 63.100 -0.054 0.000 1.699 157 P CB -0.466 31.208 31.700 -0.043 0.000 0.377 158 N N -1.880 116.757 118.700 -0.105 0.000 2.455 158 N HA 0.585 5.326 4.740 0.001 0.000 0.278 158 N C 0.616 176.001 175.510 -0.209 0.000 1.291 158 N CA -0.253 52.659 53.050 -0.231 0.000 0.780 158 N CB 0.740 39.161 38.487 -0.110 0.000 1.520 158 N HN 0.553 nan 8.380 nan 0.000 0.486 159 G N -1.376 107.065 108.800 -0.599 0.000 2.559 159 G HA2 0.354 4.314 3.960 0.001 0.000 0.209 159 G HA3 0.354 4.314 3.960 0.001 0.000 0.209 159 G C 0.300 174.607 174.900 -0.988 0.000 1.151 159 G CA 0.183 44.429 45.100 -1.423 0.000 0.824 159 G HN 0.704 nan 8.290 nan 0.000 0.543 160 G N -0.130 108.284 108.800 -0.643 0.000 2.461 160 G HA2 0.527 4.488 3.960 0.001 0.000 0.323 160 G HA3 0.527 4.488 3.960 0.001 0.000 0.323 160 G C -0.675 174.312 174.900 0.144 0.000 1.229 160 G CA -0.672 44.236 45.100 -0.320 0.000 0.941 160 G HN 0.354 nan 8.290 nan 0.000 0.477 161 R N 0.634 121.261 120.500 0.213 0.000 2.652 161 R HA 0.551 4.891 4.340 0.001 0.000 0.271 161 R C -0.564 175.937 176.300 0.335 0.000 1.129 161 R CA -0.118 56.120 56.100 0.231 0.000 1.200 161 R CB 0.868 31.236 30.300 0.114 0.000 1.146 161 R HN 0.293 nan 8.270 nan 0.000 0.581 162 V N 3.332 123.339 119.914 0.155 0.000 2.531 162 V HA 0.394 4.514 4.120 0.001 0.000 0.301 162 V C -0.734 175.351 176.094 -0.015 0.000 1.034 162 V CA -0.813 61.502 62.300 0.025 0.000 0.865 162 V CB 1.169 32.994 31.823 0.004 0.000 0.995 162 V HN 1.047 nan 8.190 nan 0.000 0.424 163 N N 3.581 122.242 118.700 -0.065 0.000 3.294 163 N HA 0.403 5.144 4.740 0.001 0.000 0.355 163 N C 0.684 176.142 175.510 -0.086 0.000 1.497 163 N CA -0.917 52.101 53.050 -0.053 0.000 0.707 163 N CB 0.900 39.368 38.487 -0.032 0.000 1.732 163 N HN 0.292 nan 8.380 nan 0.000 0.640 164 K N -1.038 119.322 120.400 -0.066 0.000 2.167 164 K HA 0.011 4.332 4.320 0.001 0.000 0.203 164 K C 0.426 176.969 176.600 -0.095 0.000 1.052 164 K CA 1.080 57.325 56.287 -0.071 0.000 0.956 164 K CB -0.131 32.343 32.500 -0.044 0.000 0.735 164 K HN 0.397 nan 8.250 nan 0.000 0.451 165 D N 0.116 120.459 120.400 -0.095 0.000 2.084 165 D HA -0.139 4.501 4.640 0.001 0.000 0.196 165 D C 1.875 178.062 176.300 -0.189 0.000 0.985 165 D CA 1.153 55.087 54.000 -0.109 0.000 0.826 165 D CB -0.187 40.566 40.800 -0.078 0.000 0.978 165 D HN -0.013 nan 8.370 nan 0.000 0.456 166 V N 1.013 120.767 119.914 -0.267 0.000 2.407 166 V HA -0.229 3.892 4.120 0.001 0.000 0.248 166 V C 2.421 178.244 176.094 -0.451 0.000 1.055 166 V CA 1.792 63.780 62.300 -0.520 0.000 1.049 166 V CB -0.465 30.936 31.823 -0.703 0.000 0.662 166 V HN 0.230 nan 8.190 nan 0.000 0.455 167 E N 0.052 120.076 120.200 -0.292 0.000 2.118 167 E HA -0.284 4.066 4.350 0.001 0.000 0.195 167 E C 2.261 178.746 176.600 -0.191 0.000 0.992 167 E CA 1.687 57.950 56.400 -0.229 0.000 0.804 167 E CB -0.087 29.521 29.700 -0.153 0.000 0.741 167 E HN 0.716 nan 8.360 nan 0.000 0.458 168 E N 0.297 120.400 120.200 -0.161 0.000 2.112 168 E HA -0.120 4.230 4.350 0.001 0.000 0.190 168 E C 2.293 178.823 176.600 -0.118 0.000 0.979 168 E CA 1.020 57.350 56.400 -0.116 0.000 0.814 168 E CB -0.162 29.489 29.700 -0.082 0.000 0.762 168 E HN 0.562 nan 8.360 nan 0.000 0.460 169 I N -1.573 118.905 120.570 -0.154 0.000 2.546 169 I HA -0.142 4.029 4.170 0.001 0.000 0.255 169 I C 2.142 178.189 176.117 -0.116 0.000 1.163 169 I CA 0.791 62.018 61.300 -0.122 0.000 1.457 169 I CB -0.293 37.636 38.000 -0.118 0.000 1.092 169 I HN 0.029 nan 8.210 nan 0.000 0.434 170 I N 1.470 121.931 120.570 -0.183 0.000 2.179 170 I HA -0.256 3.914 4.170 0.001 0.000 0.242 170 I C 2.728 178.792 176.117 -0.088 0.000 1.088 170 I CA 1.626 62.850 61.300 -0.127 0.000 1.357 170 I CB -0.249 37.642 38.000 -0.182 0.000 1.051 170 I HN 0.250 nan 8.210 nan 0.000 0.409 171 S N 0.419 116.056 115.700 -0.105 0.000 2.383 171 S HA -0.209 4.262 4.470 0.001 0.000 0.229 171 S C 1.989 176.561 174.600 -0.047 0.000 1.030 171 S CA 1.463 59.618 58.200 -0.075 0.000 1.002 171 S CB -0.279 62.878 63.200 -0.071 0.000 0.829 171 S HN 0.344 nan 8.310 nan 0.000 0.467 172 M N 1.005 120.578 119.600 -0.046 0.000 2.149 172 M HA -0.156 4.325 4.480 0.001 0.000 0.261 172 M C 2.403 178.688 176.300 -0.025 0.000 1.064 172 M CA 1.550 56.832 55.300 -0.030 0.000 1.102 172 M CB -0.479 32.105 32.600 -0.026 0.000 1.369 172 M HN 0.424 nan 8.290 nan 0.000 0.408 173 A N -0.563 122.244 122.820 -0.022 0.000 1.897 173 A HA -0.063 4.258 4.320 0.001 0.000 0.215 173 A C 2.155 179.725 177.584 -0.023 0.000 1.181 173 A CA 1.185 53.213 52.037 -0.015 0.000 0.620 173 A CB -0.853 18.154 19.000 0.012 0.000 0.821 173 A HN 0.276 nan 8.150 nan 0.000 0.443 174 V N 0.451 120.352 119.914 -0.021 0.000 2.568 174 V HA -0.266 3.854 4.120 0.001 0.000 0.253 174 V C 2.119 178.204 176.094 -0.016 0.000 1.072 174 V CA 2.469 64.759 62.300 -0.016 0.000 1.084 174 V CB -0.789 31.023 31.823 -0.017 0.000 0.676 174 V HN 0.627 nan 8.190 nan 0.000 0.469 175 D N -0.305 120.082 120.400 -0.021 0.000 2.103 175 D HA -0.139 4.502 4.640 0.001 0.000 0.199 175 D C 1.835 178.116 176.300 -0.031 0.000 0.978 175 D CA 1.047 55.035 54.000 -0.020 0.000 0.829 175 D CB -0.030 40.759 40.800 -0.019 0.000 0.981 175 D HN 0.377 nan 8.370 nan 0.000 0.464 176 D N -0.072 120.302 120.400 -0.043 0.000 2.123 176 D HA -0.128 4.512 4.640 0.001 0.000 0.196 176 D C 2.159 178.416 176.300 -0.072 0.000 0.992 176 D CA 0.578 54.537 54.000 -0.068 0.000 0.833 176 D CB -0.282 40.465 40.800 -0.088 0.000 0.954 176 D HN 0.283 nan 8.370 nan 0.000 0.455 177 L N 0.553 121.741 121.223 -0.058 0.000 2.083 177 L HA -0.141 4.199 4.340 0.001 0.000 0.209 177 L C 2.203 179.049 176.870 -0.041 0.000 1.083 177 L CA 1.162 55.968 54.840 -0.057 0.000 0.752 177 L CB -0.279 41.752 42.059 -0.047 0.000 0.899 177 L HN 0.033 nan 8.230 nan 0.000 0.433 178 E N -0.198 119.985 120.200 -0.028 0.000 2.216 178 E HA -0.122 4.229 4.350 0.001 0.000 0.192 178 E C 0.985 177.572 176.600 -0.021 0.000 0.988 178 E CA 0.562 56.952 56.400 -0.017 0.000 0.834 178 E CB -0.020 29.677 29.700 -0.004 0.000 0.772 178 E HN 0.484 nan 8.360 nan 0.000 0.479 179 N N 0.156 118.838 118.700 -0.030 0.000 2.375 179 N HA 0.123 4.863 4.740 0.001 0.000 0.220 179 N C -0.251 175.234 175.510 -0.042 0.000 1.170 179 N CA -0.074 52.957 53.050 -0.032 0.000 0.833 179 N CB 0.317 38.784 38.487 -0.033 0.000 1.069 179 N HN 0.050 nan 8.380 nan 0.000 0.479 180 M N 0.000 119.574 119.600 -0.043 0.000 2.572 180 M HA 0.000 4.480 4.480 0.001 0.000 0.227 180 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 180 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 180 M HN 0.000 nan 8.290 nan 0.000 0.411