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 3k1f_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.918 176.870 0.080 0.000 1.165 69 L CA 0.000 54.881 54.840 0.068 0.000 0.813 69 L CB 0.000 42.095 42.059 0.060 0.000 0.961 70 K N 0.468 120.945 120.400 0.128 0.000 3.529 70 K HA -0.279 4.041 4.320 -0.000 0.000 0.313 70 K C 0.890 177.547 176.600 0.094 0.000 1.316 70 K CA 1.975 58.356 56.287 0.156 0.000 0.988 70 K CB -0.896 31.679 32.500 0.125 0.000 1.252 70 K HN 0.536 nan 8.250 nan 0.000 0.438 71 E N 0.813 121.047 120.200 0.056 0.000 2.170 71 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 71 E C 1.587 178.171 176.600 -0.026 0.000 0.981 71 E CA 0.972 57.377 56.400 0.010 0.000 0.830 71 E CB -0.028 29.680 29.700 0.013 0.000 0.775 71 E HN 0.420 nan 8.360 nan 0.000 0.470 72 K N 1.089 121.496 120.400 0.012 0.000 2.585 72 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 72 K C 0.364 176.786 176.600 -0.298 0.000 1.037 72 K CA 0.633 56.911 56.287 -0.015 0.000 0.964 72 K CB -0.088 32.495 32.500 0.139 0.000 0.787 72 K HN -0.038 nan 8.250 nan 0.000 0.488 73 A N 2.413 124.977 122.820 -0.427 0.000 2.544 73 A HA 0.276 4.596 4.320 -0.000 0.000 0.301 73 A C -0.021 177.264 177.584 -0.497 0.000 1.368 73 A CA -0.545 50.965 52.037 -0.878 0.000 1.045 73 A CB -0.666 18.108 19.000 -0.377 0.000 1.129 73 A HN 0.327 nan 8.150 nan 0.000 0.540 74 I N 4.775 125.050 120.570 -0.492 0.000 2.683 74 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 74 I C -1.340 174.652 176.117 -0.208 0.000 1.175 74 I CA -1.056 60.095 61.300 -0.248 0.000 1.429 74 I CB 0.421 38.324 38.000 -0.162 0.000 1.371 74 I HN 0.498 nan 8.210 nan 0.000 0.569 75 P HA -0.057 nan 4.420 nan 0.000 0.269 75 P C 0.089 177.301 177.300 -0.146 0.000 1.211 75 P CA -0.238 62.785 63.100 -0.128 0.000 0.781 75 P CB 0.692 32.334 31.700 -0.096 0.000 0.877 76 K N 0.124 120.433 120.400 -0.151 0.000 2.519 76 K HA -0.098 4.222 4.320 -0.000 0.000 0.196 76 K C 0.441 176.923 176.600 -0.198 0.000 1.041 76 K CA 0.889 57.057 56.287 -0.198 0.000 0.954 76 K CB -0.295 32.101 32.500 -0.173 0.000 0.774 76 K HN 0.462 nan 8.250 nan 0.000 0.480 77 D N 0.110 120.425 120.400 -0.141 0.000 2.198 77 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 77 D C -1.284 174.961 176.300 -0.092 0.000 1.010 77 D CA -0.068 53.864 54.000 -0.112 0.000 0.880 77 D CB 0.783 41.533 40.800 -0.083 0.000 1.209 77 D HN 0.053 nan 8.370 nan 0.000 0.451 78 Q N 0.884 120.643 119.800 -0.068 0.000 2.344 78 Q HA -0.169 4.171 4.340 -0.000 0.000 0.320 78 Q C -1.091 174.901 176.000 -0.014 0.000 1.238 78 Q CA 0.662 56.446 55.803 -0.032 0.000 0.798 78 Q CB -0.753 27.968 28.738 -0.027 0.000 0.929 78 Q HN 0.395 nan 8.270 nan 0.000 0.314 79 R N 1.058 121.578 120.500 0.033 0.000 2.521 79 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 79 R C 0.523 176.937 176.300 0.191 0.000 1.183 79 R CA 0.338 56.522 56.100 0.140 0.000 0.957 79 R CB 1.042 31.443 30.300 0.169 0.000 1.171 79 R HN 0.600 nan 8.270 nan 0.000 0.494 80 A N 1.457 124.365 122.820 0.147 0.000 2.119 80 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 80 A C 0.963 178.617 177.584 0.116 0.000 1.153 80 A CA 0.956 53.059 52.037 0.112 0.000 0.692 80 A CB -0.196 18.849 19.000 0.074 0.000 0.799 80 A HN 0.640 nan 8.150 nan 0.000 0.458 81 T N -1.127 113.520 114.554 0.155 0.000 2.919 81 T HA 0.349 4.699 4.350 -0.000 0.000 0.302 81 T C 0.249 174.916 174.700 -0.055 0.000 1.031 81 T CA -0.155 61.958 62.100 0.021 0.000 1.127 81 T CB 0.319 69.151 68.868 -0.061 0.000 0.952 81 T HN 0.138 nan 8.240 nan 0.000 0.540 82 T N 5.708 120.181 114.554 -0.135 0.000 2.933 82 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 82 T C -0.835 173.684 174.700 -0.303 0.000 1.045 82 T CA -0.744 61.301 62.100 -0.091 0.000 1.143 82 T CB 0.547 69.420 68.868 0.009 0.000 1.003 82 T HN 0.591 nan 8.240 nan 0.000 0.540 83 P HA -0.017 nan 4.420 nan 0.000 0.233 83 P C -0.190 176.919 177.300 -0.320 0.000 1.167 83 P CA 0.693 63.679 63.100 -0.189 0.000 0.770 83 P CB 0.147 31.755 31.700 -0.153 0.000 0.837 84 Y N -0.337 119.895 120.300 -0.112 0.000 2.316 84 Y HA 0.367 4.917 4.550 -0.000 0.000 0.324 84 Y C 1.362 177.185 175.900 -0.129 0.000 1.267 84 Y CA -0.963 57.089 58.100 -0.080 0.000 1.311 84 Y CB 0.496 38.926 38.460 -0.050 0.000 1.267 84 Y HN -0.244 nan 8.280 nan 0.000 0.516 85 M N 2.838 122.488 119.600 0.084 0.000 2.144 85 M HA 0.242 4.722 4.480 -0.000 0.000 0.356 85 M C -0.209 176.108 176.300 0.028 0.000 1.217 85 M CA -0.535 54.774 55.300 0.015 0.000 1.087 85 M CB 0.618 33.232 32.600 0.024 0.000 1.609 85 M HN 0.882 nan 8.290 nan 0.000 0.467 86 T N 1.554 116.118 114.554 0.017 0.000 2.868 86 T HA 0.231 4.581 4.350 -0.000 0.000 0.292 86 T C 1.038 175.747 174.700 0.014 0.000 1.028 86 T CA -0.513 61.614 62.100 0.046 0.000 1.059 86 T CB 0.822 69.762 68.868 0.119 0.000 0.991 86 T HN 0.861 nan 8.240 nan 0.000 0.531 87 K N 0.652 121.012 120.400 -0.067 0.000 2.113 87 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 87 K C 1.612 178.069 176.600 -0.239 0.000 1.047 87 K CA 1.711 57.872 56.287 -0.209 0.000 0.928 87 K CB -0.834 31.457 32.500 -0.348 0.000 0.716 87 K HN 0.720 nan 8.250 nan 0.000 0.446 88 Y N 1.909 122.204 120.300 -0.008 0.000 2.181 88 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 88 Y C 2.394 178.292 175.900 -0.003 0.000 1.146 88 Y CA 1.432 59.529 58.100 -0.004 0.000 1.164 88 Y CB -0.247 38.210 38.460 -0.004 0.000 0.982 88 Y HN 0.188 nan 8.280 nan 0.000 0.515 89 E N 0.362 120.640 120.200 0.130 0.000 2.007 89 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 89 E C 2.325 178.948 176.600 0.038 0.000 0.999 89 E CA 1.551 57.991 56.400 0.067 0.000 0.811 89 E CB -0.203 29.518 29.700 0.036 0.000 0.762 89 E HN 0.497 nan 8.360 nan 0.000 0.450 90 R N 1.022 121.532 120.500 0.017 0.000 2.103 90 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 90 R C 2.265 178.568 176.300 0.006 0.000 1.142 90 R CA 1.576 57.681 56.100 0.009 0.000 0.960 90 R CB -0.622 29.678 30.300 -0.000 0.000 0.858 90 R HN 0.113 nan 8.270 nan 0.000 0.439 91 A N 1.223 124.039 122.820 -0.007 0.000 1.902 91 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 91 A C 2.327 179.922 177.584 0.019 0.000 1.181 91 A CA 1.491 53.525 52.037 -0.005 0.000 0.623 91 A CB -0.547 18.436 19.000 -0.028 0.000 0.818 91 A HN 0.434 nan 8.150 nan 0.000 0.443 92 R N -0.624 119.899 120.500 0.037 0.000 2.075 92 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 92 R C 1.948 178.270 176.300 0.036 0.000 1.114 92 R CA 1.220 57.345 56.100 0.042 0.000 0.972 92 R CB -0.333 30.000 30.300 0.056 0.000 0.869 92 R HN 0.521 nan 8.270 nan 0.000 0.437 93 I N 1.031 121.622 120.570 0.035 0.000 2.127 93 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 93 I C 2.185 178.322 176.117 0.034 0.000 1.075 93 I CA 1.427 62.749 61.300 0.035 0.000 1.334 93 I CB -0.232 37.789 38.000 0.035 0.000 1.040 93 I HN 0.184 nan 8.210 nan 0.000 0.405 94 L N 0.127 121.367 121.223 0.028 0.000 2.046 94 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 94 L C 2.662 179.546 176.870 0.023 0.000 1.077 94 L CA 1.606 56.461 54.840 0.025 0.000 0.747 94 L CB -1.230 40.839 42.059 0.017 0.000 0.896 94 L HN 0.361 nan 8.230 nan 0.000 0.432 95 G N -1.019 107.794 108.800 0.022 0.000 2.433 95 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 95 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 95 G C 1.604 176.518 174.900 0.023 0.000 1.186 95 G CA 1.316 46.428 45.100 0.021 0.000 0.779 95 G HN 0.243 nan 8.290 nan 0.000 0.543 96 T N 0.264 114.835 114.554 0.028 0.000 2.708 96 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 96 T C 2.479 177.198 174.700 0.033 0.000 1.037 96 T CA 1.564 63.682 62.100 0.030 0.000 1.146 96 T CB -0.128 68.760 68.868 0.032 0.000 0.865 96 T HN 0.223 nan 8.240 nan 0.000 0.435 97 R N 1.416 121.939 120.500 0.039 0.000 2.105 97 R HA 0.056 4.396 4.340 -0.000 0.000 0.239 97 R C 2.283 178.603 176.300 0.034 0.000 1.135 97 R CA 1.716 57.844 56.100 0.047 0.000 0.967 97 R CB -0.859 29.475 30.300 0.058 0.000 0.861 97 R HN 0.360 nan 8.270 nan 0.000 0.442 98 A N 0.116 122.951 122.820 0.025 0.000 1.930 98 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 98 A C 2.005 179.596 177.584 0.012 0.000 1.175 98 A CA 1.258 53.304 52.037 0.016 0.000 0.627 98 A CB -0.618 18.390 19.000 0.013 0.000 0.815 98 A HN 0.356 nan 8.150 nan 0.000 0.443 99 L N -0.079 121.152 121.223 0.015 0.000 2.046 99 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 99 L C 2.390 179.267 176.870 0.011 0.000 1.077 99 L CA 2.284 57.131 54.840 0.012 0.000 0.747 99 L CB -0.687 41.381 42.059 0.015 0.000 0.896 99 L HN 0.503 nan 8.230 nan 0.000 0.432 100 Q N -0.703 119.106 119.800 0.016 0.000 2.079 100 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 100 Q C 2.298 178.298 176.000 -0.000 0.000 0.974 100 Q CA 1.901 57.712 55.803 0.014 0.000 0.840 100 Q CB -0.192 28.564 28.738 0.029 0.000 0.898 100 Q HN 0.541 nan 8.270 nan 0.000 0.430 101 I N 0.931 121.500 120.570 -0.003 0.000 2.335 101 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 101 I C 2.399 178.505 176.117 -0.019 0.000 1.129 101 I CA 1.403 62.692 61.300 -0.020 0.000 1.402 101 I CB -0.234 37.757 38.000 -0.016 0.000 1.069 101 I HN 0.227 nan 8.210 nan 0.000 0.424 102 S N 0.366 116.061 115.700 -0.009 0.000 2.436 102 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 102 S C 1.742 176.337 174.600 -0.008 0.000 1.014 102 S CA 0.494 58.689 58.200 -0.008 0.000 0.950 102 S CB -0.189 63.009 63.200 -0.003 0.000 0.784 102 S HN 0.330 nan 8.310 nan 0.000 0.504 103 M N 1.865 121.461 119.600 -0.007 0.000 2.633 103 M HA 0.209 4.689 4.480 -0.000 0.000 0.226 103 M C -0.276 176.017 176.300 -0.012 0.000 1.137 103 M CA 0.233 55.530 55.300 -0.006 0.000 1.020 103 M CB -1.253 31.347 32.600 -0.000 0.000 1.675 103 M HN 0.300 nan 8.290 nan 0.000 0.500 104 N N 0.676 119.365 118.700 -0.020 0.000 2.780 104 N HA -0.110 4.630 4.740 -0.000 0.000 0.247 104 N C -0.165 175.320 175.510 -0.042 0.000 1.076 104 N CA 0.733 53.764 53.050 -0.031 0.000 0.688 104 N CB -1.400 37.072 38.487 -0.025 0.000 0.957 104 N HN 0.524 nan 8.380 nan 0.000 0.551 105 A N 0.370 123.162 122.820 -0.047 0.000 2.332 105 A HA 0.579 4.899 4.320 -0.000 0.000 0.258 105 A C -1.756 175.743 177.584 -0.142 0.000 1.087 105 A CA -0.819 51.179 52.037 -0.065 0.000 0.802 105 A CB 0.159 19.138 19.000 -0.036 0.000 1.042 105 A HN 0.047 nan 8.150 nan 0.000 0.489 106 P HA 0.318 nan 4.420 nan 0.000 0.271 106 P C -0.964 175.948 177.300 -0.646 0.000 1.216 106 P CA -0.167 62.709 63.100 -0.374 0.000 0.771 106 P CB 0.769 32.242 31.700 -0.379 0.000 0.864 107 V N 4.567 124.193 119.914 -0.479 0.000 2.364 107 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 107 V C 0.866 176.716 176.094 -0.406 0.000 1.036 107 V CA 0.103 62.165 62.300 -0.396 0.000 0.880 107 V CB 0.063 31.786 31.823 -0.168 0.000 0.991 107 V HN 0.499 nan 8.190 nan 0.000 0.460 108 F N 3.104 123.057 119.950 0.006 0.000 2.187 108 F HA 0.049 4.576 4.527 -0.000 0.000 0.295 108 F C 1.256 177.059 175.800 0.005 0.000 1.091 108 F CA 0.526 58.530 58.000 0.005 0.000 1.308 108 F CB -0.080 38.924 39.000 0.006 0.000 1.030 108 F HN 0.233 nan 8.300 nan 0.000 0.487 109 V N 1.434 121.442 119.914 0.157 0.000 2.686 109 V HA -0.037 4.083 4.120 -0.000 0.000 0.295 109 V C -0.646 175.474 176.094 0.043 0.000 1.055 109 V CA -0.522 61.831 62.300 0.090 0.000 1.050 109 V CB 0.796 32.665 31.823 0.078 0.000 0.984 109 V HN 0.073 nan 8.190 nan 0.000 0.482 110 D N 4.319 124.740 120.400 0.035 0.000 2.339 110 D HA 0.306 4.946 4.640 -0.000 0.000 0.256 110 D C -0.285 176.021 176.300 0.010 0.000 1.214 110 D CA -0.221 53.789 54.000 0.017 0.000 0.877 110 D CB 0.518 41.329 40.800 0.017 0.000 1.111 110 D HN 0.317 nan 8.370 nan 0.000 0.478 111 L N 2.999 124.222 121.223 -0.000 0.000 2.742 111 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 111 L C 0.952 177.822 176.870 -0.000 0.000 1.141 111 L CA 0.410 55.248 54.840 -0.003 0.000 0.987 111 L CB -0.264 41.788 42.059 -0.012 0.000 1.319 111 L HN 0.312 nan 8.230 nan 0.000 0.478 112 E N 3.233 123.435 120.200 0.003 0.000 2.676 112 E HA 0.261 4.611 4.350 -0.000 0.000 0.318 112 E C 1.087 177.688 176.600 0.001 0.000 1.514 112 E CA 0.454 56.856 56.400 0.003 0.000 1.667 112 E CB -0.436 29.267 29.700 0.006 0.000 1.336 112 E HN 0.700 nan 8.360 nan 0.000 0.492 113 G N 1.498 110.297 108.800 -0.001 0.000 2.324 113 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 113 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 113 G C -0.344 174.554 174.900 -0.003 0.000 1.079 113 G CA -0.321 44.778 45.100 -0.002 0.000 1.026 113 G HN 0.194 nan 8.290 nan 0.000 0.506 114 E N -0.042 120.156 120.200 -0.004 0.000 2.134 114 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 114 E C 1.501 178.098 176.600 -0.007 0.000 0.959 114 E CA 0.153 56.550 56.400 -0.004 0.000 0.783 114 E CB 1.238 30.936 29.700 -0.002 0.000 1.095 114 E HN 0.456 nan 8.360 nan 0.000 0.399 115 T N -0.861 113.689 114.554 -0.005 0.000 3.033 115 T HA -0.008 4.342 4.350 -0.000 0.000 0.248 115 T C 0.617 175.313 174.700 -0.006 0.000 1.040 115 T CA -0.039 62.057 62.100 -0.006 0.000 1.133 115 T CB 0.071 68.936 68.868 -0.005 0.000 0.895 115 T HN 0.270 nan 8.240 nan 0.000 0.465 116 D N 3.760 124.158 120.400 -0.004 0.000 2.316 116 D HA 0.267 4.907 4.640 -0.000 0.000 0.245 116 D C -1.264 175.035 176.300 -0.002 0.000 1.171 116 D CA -2.430 51.569 54.000 -0.003 0.000 0.856 116 D CB 1.542 42.342 40.800 -0.001 0.000 1.090 116 D HN -0.025 nan 8.370 nan 0.000 0.476 117 P HA -0.185 nan 4.420 nan 0.000 0.218 117 P C 1.530 178.832 177.300 0.004 0.000 1.146 117 P CA 0.564 63.664 63.100 -0.001 0.000 0.813 117 P CB 0.334 32.033 31.700 -0.002 0.000 0.778 118 L N -0.655 120.571 121.223 0.005 0.000 2.017 118 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 118 L C 2.967 179.842 176.870 0.008 0.000 1.073 118 L CA 1.798 56.642 54.840 0.007 0.000 0.745 118 L CB -0.611 41.451 42.059 0.004 0.000 0.894 118 L HN -0.239 nan 8.230 nan 0.000 0.432 119 R N -0.607 119.896 120.500 0.006 0.000 2.081 119 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 119 R C 2.184 178.490 176.300 0.010 0.000 1.131 119 R CA 1.560 57.664 56.100 0.007 0.000 0.960 119 R CB -0.362 29.941 30.300 0.004 0.000 0.856 119 R HN 0.321 nan 8.270 nan 0.000 0.436 120 I N -0.044 120.531 120.570 0.008 0.000 2.163 120 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 120 I C 2.380 178.510 176.117 0.022 0.000 1.085 120 I CA 1.524 62.830 61.300 0.010 0.000 1.347 120 I CB -0.415 37.585 38.000 -0.000 0.000 1.044 120 I HN 0.248 nan 8.210 nan 0.000 0.408 121 A N 0.090 122.924 122.820 0.023 0.000 1.933 121 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 121 A C 2.309 179.913 177.584 0.033 0.000 1.175 121 A CA 1.702 53.760 52.037 0.034 0.000 0.628 121 A CB -0.578 18.440 19.000 0.030 0.000 0.814 121 A HN 0.343 nan 8.150 nan 0.000 0.444 122 M N -0.966 118.648 119.600 0.024 0.000 2.117 122 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 122 M C 2.167 178.482 176.300 0.025 0.000 1.065 122 M CA 2.015 57.328 55.300 0.021 0.000 1.114 122 M CB -0.135 32.473 32.600 0.014 0.000 1.361 122 M HN 0.410 nan 8.290 nan 0.000 0.408 123 K N -0.146 120.269 120.400 0.026 0.000 2.097 123 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 123 K C 1.775 178.400 176.600 0.040 0.000 1.050 123 K CA 1.204 57.508 56.287 0.028 0.000 0.938 123 K CB 0.040 32.555 32.500 0.025 0.000 0.718 123 K HN 0.329 nan 8.250 nan 0.000 0.442 124 E N 0.255 120.486 120.200 0.051 0.000 2.110 124 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 124 E C 1.887 178.524 176.600 0.061 0.000 0.988 124 E CA 0.990 57.434 56.400 0.075 0.000 0.804 124 E CB 0.015 29.775 29.700 0.101 0.000 0.745 124 E HN 0.215 nan 8.360 nan 0.000 0.458 125 L N 0.150 121.401 121.223 0.047 0.000 2.240 125 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 125 L C 2.082 178.972 176.870 0.033 0.000 1.106 125 L CA 1.087 55.950 54.840 0.038 0.000 0.793 125 L CB -0.103 41.977 42.059 0.034 0.000 0.927 125 L HN -0.025 nan 8.230 nan 0.000 0.446 126 A N -0.960 121.879 122.820 0.031 0.000 1.897 126 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 126 A C 2.028 179.628 177.584 0.027 0.000 1.181 126 A CA 1.300 53.353 52.037 0.027 0.000 0.620 126 A CB -0.374 18.640 19.000 0.024 0.000 0.821 126 A HN 0.504 nan 8.150 nan 0.000 0.443 127 E N -0.199 120.020 120.200 0.031 0.000 2.476 127 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 127 E C -0.322 176.293 176.600 0.025 0.000 1.064 127 E CA -0.227 56.191 56.400 0.030 0.000 0.866 127 E CB 0.118 29.840 29.700 0.038 0.000 0.952 127 E HN 0.227 nan 8.360 nan 0.000 0.492 128 K N 0.392 120.806 120.400 0.024 0.000 3.016 128 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 128 K C 0.195 176.795 176.600 0.001 0.000 1.043 128 K CA 0.755 57.051 56.287 0.015 0.000 0.761 128 K CB -1.294 31.211 32.500 0.010 0.000 1.230 128 K HN 0.206 nan 8.250 nan 0.000 0.485 129 K N 0.239 120.650 120.400 0.017 0.000 2.493 129 K HA 0.266 4.586 4.320 -0.000 0.000 0.207 129 K C 0.538 177.132 176.600 -0.010 0.000 1.033 129 K CA -0.125 56.163 56.287 0.000 0.000 1.161 129 K CB 0.261 32.805 32.500 0.073 0.000 0.873 129 K HN 0.173 nan 8.250 nan 0.000 0.491 130 I N 2.340 122.911 120.570 0.002 0.000 2.396 130 I HA 0.102 4.272 4.170 -0.000 0.000 0.292 130 I C -1.624 174.451 176.117 -0.070 0.000 0.999 130 I CA -2.022 59.290 61.300 0.021 0.000 1.310 130 I CB 1.419 39.452 38.000 0.055 0.000 1.404 130 I HN -0.056 nan 8.210 nan 0.000 0.496 131 P HA 0.209 nan 4.420 nan 0.000 0.254 131 P C -0.400 176.880 177.300 -0.034 0.000 1.494 131 P CA 0.126 63.152 63.100 -0.123 0.000 0.961 131 P CB -0.023 31.556 31.700 -0.201 0.000 1.493 132 L N -0.111 121.112 121.223 0.001 0.000 2.350 132 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 132 L C 0.173 177.060 176.870 0.028 0.000 1.099 132 L CA -0.906 53.947 54.840 0.021 0.000 0.808 132 L CB 1.498 43.578 42.059 0.036 0.000 1.149 132 L HN -0.288 nan 8.230 nan 0.000 0.442 133 V N 4.158 124.092 119.914 0.033 0.000 2.378 133 V HA 0.345 4.465 4.120 -0.000 0.000 0.288 133 V C -0.078 176.046 176.094 0.049 0.000 1.016 133 V CA -0.431 61.899 62.300 0.050 0.000 0.840 133 V CB 1.774 33.620 31.823 0.038 0.000 0.994 133 V HN 0.445 nan 8.190 nan 0.000 0.431 134 I N 4.987 125.603 120.570 0.077 0.000 2.312 134 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 134 I C 0.651 176.800 176.117 0.053 0.000 1.031 134 I CA 0.069 61.400 61.300 0.050 0.000 1.293 134 I CB 0.740 38.765 38.000 0.042 0.000 1.403 134 I HN 0.490 nan 8.210 nan 0.000 0.484 135 R N 6.991 127.460 120.500 -0.052 0.000 2.296 135 R HA 0.358 4.698 4.340 -0.000 0.000 0.327 135 R C -0.497 175.631 176.300 -0.287 0.000 1.137 135 R CA -0.596 55.402 56.100 -0.171 0.000 1.020 135 R CB 0.201 30.258 30.300 -0.406 0.000 1.110 135 R HN 0.533 nan 8.270 nan 0.000 0.499 136 R N 3.701 124.149 120.500 -0.086 0.000 2.267 136 R HA 0.096 4.436 4.340 -0.000 0.000 0.319 136 R C -0.876 175.400 176.300 -0.040 0.000 1.067 136 R CA -0.116 55.948 56.100 -0.060 0.000 0.936 136 R CB 0.674 30.962 30.300 -0.019 0.000 1.006 136 R HN 0.477 nan 8.270 nan 0.000 0.452 137 Y N 3.057 123.417 120.300 0.099 0.000 2.350 137 Y HA 0.172 4.722 4.550 -0.000 0.000 0.340 137 Y C 0.557 176.507 175.900 0.082 0.000 1.006 137 Y CA -0.568 57.599 58.100 0.112 0.000 1.166 137 Y CB 0.830 39.328 38.460 0.063 0.000 1.168 137 Y HN 0.351 nan 8.280 nan 0.000 0.502 138 L N 6.618 127.995 121.223 0.256 0.000 2.349 138 L HA 0.159 4.499 4.340 -0.000 0.000 0.275 138 L C -1.156 175.795 176.870 0.136 0.000 1.115 138 L CA -1.657 53.276 54.840 0.155 0.000 0.820 138 L CB 1.147 43.280 42.059 0.123 0.000 1.135 138 L HN 0.506 nan 8.230 nan 0.000 0.445 139 P HA -0.284 nan 4.420 nan 0.000 0.219 139 P C 0.883 178.213 177.300 0.049 0.000 1.158 139 P CA 1.806 64.939 63.100 0.055 0.000 0.895 139 P CB -0.160 31.561 31.700 0.035 0.000 0.792 140 D N -1.391 119.042 120.400 0.055 0.000 2.221 140 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 140 D C 1.622 177.956 176.300 0.057 0.000 0.982 140 D CA 1.941 55.969 54.000 0.047 0.000 0.857 140 D CB -0.598 40.228 40.800 0.044 0.000 0.934 140 D HN 0.393 nan 8.370 nan 0.000 0.475 141 G N -0.454 108.402 108.800 0.092 0.000 2.901 141 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.194 141 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.194 141 G C 0.363 175.406 174.900 0.238 0.000 1.020 141 G CA 0.178 45.351 45.100 0.121 0.000 0.787 141 G HN 0.380 nan 8.290 nan 0.000 0.477 142 S N 0.495 116.315 115.700 0.201 0.000 2.563 142 S HA 0.549 5.019 4.470 -0.000 0.000 0.269 142 S C -0.245 174.563 174.600 0.348 0.000 1.364 142 S CA 1.048 59.366 58.200 0.198 0.000 1.010 142 S CB 0.227 63.477 63.200 0.085 0.000 0.877 142 S HN 1.396 nan 8.310 nan 0.000 0.549 143 F N -1.234 118.772 119.950 0.093 0.000 2.628 143 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 143 F C -1.054 174.758 175.800 0.021 0.000 1.108 143 F CA -0.924 57.088 58.000 0.019 0.000 0.971 143 F CB 1.315 40.243 39.000 -0.120 0.000 1.279 143 F HN 0.411 nan 8.300 nan 0.000 0.441 144 E N 2.548 122.849 120.200 0.170 0.000 2.145 144 E HA 0.234 4.584 4.350 -0.000 0.000 0.262 144 E C -1.530 175.285 176.600 0.359 0.000 0.883 144 E CA -0.870 55.644 56.400 0.191 0.000 0.748 144 E CB 1.263 31.167 29.700 0.340 0.000 1.140 144 E HN 0.479 nan 8.360 nan 0.000 0.417 145 D N 3.030 123.571 120.400 0.235 0.000 2.316 145 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 145 D C -0.961 175.434 176.300 0.158 0.000 1.171 145 D CA 0.086 54.224 54.000 0.231 0.000 0.856 145 D CB 0.386 41.296 40.800 0.183 0.000 1.090 145 D HN 0.236 nan 8.370 nan 0.000 0.476 146 W N 0.904 122.207 121.300 0.004 0.000 2.761 146 W HA 0.356 5.016 4.660 -0.000 0.000 0.340 146 W C 0.575 177.087 176.519 -0.011 0.000 1.072 146 W CA -0.750 56.590 57.345 -0.009 0.000 1.215 146 W CB 1.443 30.897 29.460 -0.009 0.000 1.420 146 W HN 0.058 nan 8.180 nan 0.000 0.519 147 S N 0.585 116.405 115.700 0.200 0.000 2.672 147 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 147 S C 1.004 175.679 174.600 0.124 0.000 1.207 147 S CA -0.352 57.916 58.200 0.112 0.000 1.002 147 S CB 1.015 64.238 63.200 0.039 0.000 0.998 147 S HN 0.587 nan 8.310 nan 0.000 0.542 148 V N 1.561 121.518 119.914 0.072 0.000 2.515 148 V HA -0.025 4.095 4.120 -0.000 0.000 0.250 148 V C 2.063 178.188 176.094 0.051 0.000 1.058 148 V CA 2.170 64.505 62.300 0.058 0.000 1.064 148 V CB -1.260 30.586 31.823 0.038 0.000 0.675 148 V HN 0.946 nan 8.190 nan 0.000 0.461 149 E N 0.455 120.676 120.200 0.035 0.000 2.107 149 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 149 E C 2.288 178.910 176.600 0.036 0.000 0.982 149 E CA 1.236 57.649 56.400 0.021 0.000 0.809 149 E CB -0.108 29.590 29.700 -0.004 0.000 0.756 149 E HN 0.756 nan 8.360 nan 0.000 0.459 150 E N -0.097 120.142 120.200 0.065 0.000 2.072 150 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 150 E C 0.169 176.874 176.600 0.175 0.000 0.985 150 E CA 0.348 56.806 56.400 0.098 0.000 0.801 150 E CB 0.097 29.867 29.700 0.117 0.000 0.750 150 E HN 0.203 nan 8.360 nan 0.000 0.452 151 L N 1.341 122.676 121.223 0.188 0.000 2.417 151 L HA 0.163 4.503 4.340 -0.000 0.000 0.268 151 L C 0.058 176.953 176.870 0.040 0.000 1.158 151 L CA -0.123 54.791 54.840 0.123 0.000 0.819 151 L CB 0.705 42.808 42.059 0.074 0.000 1.112 151 L HN 0.008 nan 8.230 nan 0.000 0.458 152 I N 2.571 123.126 120.570 -0.025 0.000 2.342 152 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 152 I C 0.455 176.624 176.117 0.087 0.000 1.010 152 I CA -0.540 60.751 61.300 -0.015 0.000 1.308 152 I CB 1.257 39.155 38.000 -0.170 0.000 1.400 152 I HN 0.342 nan 8.210 nan 0.000 0.488 153 V N 1.916 121.880 119.914 0.084 0.000 2.955 153 V HA 0.108 4.228 4.120 -0.000 0.000 0.379 153 V C 1.184 177.331 176.094 0.089 0.000 1.288 153 V CA -0.416 61.932 62.300 0.081 0.000 1.358 153 V CB -0.548 31.305 31.823 0.049 0.000 1.406 153 V HN 0.882 nan 8.190 nan 0.000 0.569 154 D N 2.166 122.655 120.400 0.148 0.000 2.127 154 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 154 D C 1.056 177.384 176.300 0.047 0.000 1.000 154 D CA 1.349 55.420 54.000 0.118 0.000 0.839 154 D CB -0.381 40.530 40.800 0.186 0.000 0.955 154 D HN 0.508 nan 8.370 nan 0.000 0.446 155 L N 0.000 121.237 121.223 0.023 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 155 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502