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 2w2p_1_P DATA FIRST_RESID 60 DATA SEQUENCE TTATFHRCAK DPWRLPGTYV VVLKEETHLS QSERTARRLQ AQAARRGYLT DATA SEQUENCE KILHVFHGLL PGFLVKMSGD LLELALKLPH VDYIEEDSSV FAQ 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.720 174.700 0.034 0.000 1.109 60 T CA 0.000 62.121 62.100 0.035 0.000 1.349 60 T CB 0.000 68.891 68.868 0.039 0.000 0.612 61 T N 1.767 116.344 114.554 0.038 0.000 2.735 61 T HA 0.864 5.218 4.350 0.006 0.000 0.262 61 T C 0.215 174.956 174.700 0.069 0.000 0.955 61 T CA -0.363 61.764 62.100 0.044 0.000 1.022 61 T CB 0.922 69.808 68.868 0.031 0.000 1.455 61 T HN 0.579 nan 8.240 nan 0.000 0.583 62 A N 1.713 124.578 122.820 0.076 0.000 2.401 62 A HA 0.596 4.920 4.320 0.006 0.000 0.259 62 A C 0.610 178.269 177.584 0.124 0.000 1.103 62 A CA -0.484 51.623 52.037 0.117 0.000 0.789 62 A CB -0.406 18.653 19.000 0.098 0.000 1.035 62 A HN 0.884 nan 8.150 nan 0.000 0.491 63 T N -0.648 114.018 114.554 0.187 0.000 2.932 63 T HA 0.634 4.988 4.350 0.006 0.000 0.289 63 T C -0.572 174.235 174.700 0.179 0.000 1.039 63 T CA -0.503 61.670 62.100 0.121 0.000 1.024 63 T CB 1.118 70.000 68.868 0.023 0.000 1.090 63 T HN 0.554 nan 8.240 nan 0.000 0.496 64 F N 2.231 122.116 119.950 -0.109 0.000 2.404 64 F HA 0.503 5.033 4.527 0.006 0.000 0.339 64 F C -0.109 175.535 175.800 -0.261 0.000 1.105 64 F CA -0.698 57.269 58.000 -0.055 0.000 1.087 64 F CB 0.804 39.782 39.000 -0.038 0.000 1.143 64 F HN 0.643 nan 8.300 nan 0.000 0.491 65 H N 5.825 124.479 119.070 -0.693 0.000 2.600 65 H HA 0.474 5.034 4.556 0.007 0.000 0.357 65 H C -0.792 174.103 175.328 -0.723 0.000 1.106 65 H CA -0.922 54.817 56.048 -0.516 0.000 1.193 65 H CB 2.168 31.800 29.762 -0.216 0.000 1.594 65 H HN 0.701 nan 8.280 nan 0.000 0.526 66 R N 0.996 121.304 120.500 -0.320 0.000 2.808 66 R HA 0.427 4.771 4.340 0.006 0.000 0.272 66 R C -0.777 175.513 176.300 -0.018 0.000 0.995 66 R CA -0.712 55.291 56.100 -0.163 0.000 0.917 66 R CB 1.140 31.409 30.300 -0.052 0.000 1.217 66 R HN 0.538 nan 8.270 nan 0.000 0.471 67 C N 1.780 121.102 119.300 0.036 0.000 2.596 67 C HA 0.269 4.732 4.460 0.006 0.000 0.414 67 C C 1.925 176.946 174.990 0.052 0.000 1.396 67 C CA 0.554 59.618 59.018 0.077 0.000 1.698 67 C CB -0.449 27.380 27.740 0.149 0.000 2.572 67 C HN 0.896 nan 8.230 nan 0.000 0.604 68 A N 4.399 127.238 122.820 0.033 0.000 2.119 68 A HA 0.032 4.356 4.320 0.006 0.000 0.217 68 A C 1.170 178.719 177.584 -0.058 0.000 1.153 68 A CA 1.040 53.073 52.037 -0.007 0.000 0.692 68 A CB -0.172 18.822 19.000 -0.012 0.000 0.799 68 A HN 0.867 nan 8.150 nan 0.000 0.458 69 K N 0.453 120.798 120.400 -0.092 0.000 2.292 69 K HA 0.258 4.581 4.320 0.006 0.000 0.270 69 K C 0.151 176.659 176.600 -0.152 0.000 1.062 69 K CA -0.243 55.892 56.287 -0.253 0.000 0.916 69 K CB 0.771 32.874 32.500 -0.662 0.000 1.166 69 K HN 0.102 nan 8.250 nan 0.000 0.458 70 D N 4.518 124.853 120.400 -0.108 0.000 2.154 70 D HA -0.163 4.481 4.640 0.006 0.000 0.190 70 D C -0.978 175.333 176.300 0.019 0.000 1.003 70 D CA 1.743 55.727 54.000 -0.026 0.000 0.849 70 D CB -0.245 40.539 40.800 -0.027 0.000 0.942 70 D HN 0.545 nan 8.370 nan 0.000 0.446 71 P HA -0.066 nan 4.420 nan 0.000 0.225 71 P C 0.566 178.084 177.300 0.363 0.000 1.148 71 P CA 0.814 63.984 63.100 0.117 0.000 0.779 71 P CB -0.121 31.622 31.700 0.072 0.000 0.780 72 W N -0.246 121.118 121.300 0.108 0.000 3.197 72 W HA 0.215 4.879 4.660 0.007 0.000 0.274 72 W C 0.702 177.265 176.519 0.074 0.000 1.297 72 W CA -0.569 56.864 57.345 0.146 0.000 1.662 72 W CB -0.915 28.665 29.460 0.200 0.000 1.106 72 W HN -0.100 nan 8.180 nan 0.000 0.663 73 R N 1.390 122.040 120.500 0.250 0.000 2.590 73 R HA 0.272 4.615 4.340 0.006 0.000 0.274 73 R C -0.112 176.250 176.300 0.103 0.000 1.061 73 R CA 0.145 56.333 56.100 0.147 0.000 1.081 73 R CB 0.453 30.824 30.300 0.118 0.000 0.984 73 R HN -0.131 nan 8.270 nan 0.000 0.448 74 L N 4.847 126.098 121.223 0.046 0.000 2.445 74 L HA 0.341 4.685 4.340 0.006 0.000 0.252 74 L C -2.290 174.548 176.870 -0.054 0.000 1.105 74 L CA -2.263 52.578 54.840 0.002 0.000 0.943 74 L CB 1.294 43.338 42.059 -0.025 0.000 1.277 74 L HN 0.305 nan 8.230 nan 0.000 0.465 75 P HA 0.192 nan 4.420 nan 0.000 0.269 75 P C 0.997 178.239 177.300 -0.096 0.000 1.215 75 P CA 0.469 63.552 63.100 -0.029 0.000 0.780 75 P CB 1.053 32.796 31.700 0.073 0.000 0.898 76 G N 0.472 109.157 108.800 -0.191 0.000 2.195 76 G HA2 -0.173 3.790 3.960 0.006 0.000 0.246 76 G HA3 -0.173 3.790 3.960 0.006 0.000 0.246 76 G C 0.048 174.832 174.900 -0.192 0.000 0.984 76 G CA 0.107 45.181 45.100 -0.044 0.000 0.633 76 G HN 0.660 nan 8.290 nan 0.000 0.525 77 T N 0.441 114.684 114.554 -0.518 0.000 2.824 77 T HA 0.669 5.022 4.350 0.006 0.000 0.282 77 T C -1.163 173.180 174.700 -0.595 0.000 0.993 77 T CA -0.280 61.620 62.100 -0.333 0.000 0.967 77 T CB 1.645 70.433 68.868 -0.134 0.000 0.960 77 T HN 0.293 nan 8.240 nan 0.000 0.441 78 Y N 0.435 120.807 120.300 0.121 0.000 2.477 78 Y HA 0.556 5.110 4.550 0.005 0.000 0.347 78 Y C -0.319 175.624 175.900 0.072 0.000 0.981 78 Y CA -1.327 56.841 58.100 0.113 0.000 1.033 78 Y CB 1.524 40.070 38.460 0.142 0.000 1.245 78 Y HN 0.308 nan 8.280 nan 0.000 0.455 79 V N 3.842 123.859 119.914 0.172 0.000 2.364 79 V HA 0.302 4.425 4.120 0.006 0.000 0.272 79 V C -0.371 175.667 176.094 -0.094 0.000 1.036 79 V CA -0.816 61.514 62.300 0.050 0.000 0.880 79 V CB 0.995 32.814 31.823 -0.007 0.000 0.991 79 V HN 0.554 nan 8.190 nan 0.000 0.460 80 V N 6.474 126.207 119.914 -0.301 0.000 2.334 80 V HA 0.280 4.403 4.120 0.006 0.000 0.267 80 V C 0.066 175.862 176.094 -0.496 0.000 1.040 80 V CA -0.387 61.622 62.300 -0.485 0.000 0.866 80 V CB 1.479 32.747 31.823 -0.925 0.000 1.019 80 V HN 0.639 nan 8.190 nan 0.000 0.468 81 V N 7.119 126.729 119.914 -0.507 0.000 2.383 81 V HA 0.417 4.540 4.120 0.006 0.000 0.275 81 V C 0.203 176.075 176.094 -0.371 0.000 1.036 81 V CA -0.408 61.552 62.300 -0.565 0.000 0.889 81 V CB 1.270 32.423 31.823 -1.117 0.000 0.985 81 V HN 0.604 nan 8.190 nan 0.000 0.459 82 L N 3.749 124.859 121.223 -0.189 0.000 2.399 82 L HA 0.501 4.845 4.340 0.006 0.000 0.265 82 L C 0.604 177.459 176.870 -0.024 0.000 1.089 82 L CA -0.906 53.907 54.840 -0.046 0.000 0.802 82 L CB 0.876 42.962 42.059 0.044 0.000 1.180 82 L HN 0.523 nan 8.230 nan 0.000 0.454 83 K N 0.757 121.182 120.400 0.041 0.000 2.469 83 K HA -0.065 4.259 4.320 0.006 0.000 0.274 83 K C 0.991 177.606 176.600 0.025 0.000 0.983 83 K CA 0.109 56.426 56.287 0.051 0.000 0.974 83 K CB 0.579 33.129 32.500 0.083 0.000 0.913 83 K HN 0.541 nan 8.250 nan 0.000 0.493 84 E N 2.055 122.272 120.200 0.029 0.000 2.113 84 E HA -0.302 4.052 4.350 0.006 0.000 0.210 84 E C 0.332 176.937 176.600 0.008 0.000 1.040 84 E CA 1.837 58.248 56.400 0.017 0.000 0.847 84 E CB 0.139 29.852 29.700 0.023 0.000 0.755 84 E HN 0.494 nan 8.360 nan 0.000 0.459 85 E N -0.054 120.151 120.200 0.008 0.000 2.394 85 E HA 0.056 4.409 4.350 0.006 0.000 0.191 85 E C -0.767 175.826 176.600 -0.011 0.000 1.044 85 E CA -0.219 56.184 56.400 0.006 0.000 0.939 85 E CB 0.660 30.368 29.700 0.013 0.000 1.089 85 E HN 0.044 nan 8.360 nan 0.000 0.456 86 T N 0.938 115.470 114.554 -0.036 0.000 2.769 86 T HA 0.008 4.361 4.350 0.006 0.000 0.293 86 T C -0.086 174.600 174.700 -0.022 0.000 0.931 86 T CA -0.083 61.962 62.100 -0.092 0.000 1.139 86 T CB 0.148 68.948 68.868 -0.113 0.000 0.881 86 T HN 0.229 nan 8.240 nan 0.000 0.532 87 H N 2.235 121.246 119.070 -0.097 0.000 2.836 87 H HA 0.117 4.677 4.556 0.007 0.000 0.368 87 H C 1.241 176.549 175.328 -0.034 0.000 1.164 87 H CA -0.455 55.561 56.048 -0.052 0.000 1.425 87 H CB 0.476 30.204 29.762 -0.055 0.000 1.414 87 H HN 0.467 nan 8.280 nan 0.000 0.614 88 L N 2.544 123.552 121.223 -0.358 0.000 2.043 88 L HA -0.203 4.140 4.340 0.006 0.000 0.212 88 L C 2.292 179.172 176.870 0.017 0.000 1.075 88 L CA 2.312 57.056 54.840 -0.159 0.000 0.752 88 L CB -1.099 40.778 42.059 -0.304 0.000 0.891 88 L HN 0.813 nan 8.230 nan 0.000 0.432 89 S N -1.548 114.278 115.700 0.210 0.000 2.399 89 S HA -0.264 4.210 4.470 0.006 0.000 0.231 89 S C 1.906 176.565 174.600 0.098 0.000 1.022 89 S CA 1.314 59.605 58.200 0.152 0.000 0.983 89 S CB -0.658 62.643 63.200 0.169 0.000 0.803 89 S HN 0.703 nan 8.310 nan 0.000 0.480 90 Q N 0.641 120.505 119.800 0.106 0.000 2.172 90 Q HA 0.032 4.375 4.340 0.006 0.000 0.200 90 Q C 2.441 178.521 176.000 0.133 0.000 0.964 90 Q CA 1.261 57.115 55.803 0.085 0.000 0.855 90 Q CB -0.264 28.418 28.738 -0.094 0.000 0.918 90 Q HN 0.648 nan 8.270 nan 0.000 0.444 91 S N 0.475 116.242 115.700 0.110 0.000 2.368 91 S HA -0.174 4.300 4.470 0.006 0.000 0.224 91 S C 1.605 176.258 174.600 0.089 0.000 1.029 91 S CA 1.206 59.509 58.200 0.172 0.000 0.988 91 S CB 0.027 63.335 63.200 0.181 0.000 0.838 91 S HN 0.322 nan 8.310 nan 0.000 0.462 92 E N 0.504 120.716 120.200 0.020 0.000 2.106 92 E HA -0.111 4.243 4.350 0.006 0.000 0.192 92 E C 2.329 178.891 176.600 -0.063 0.000 0.984 92 E CA 0.821 57.187 56.400 -0.057 0.000 0.806 92 E CB -0.130 29.542 29.700 -0.046 0.000 0.750 92 E HN 0.383 nan 8.360 nan 0.000 0.458 93 R N 0.305 120.805 120.500 0.001 0.000 2.081 93 R HA -0.125 4.218 4.340 0.006 0.000 0.235 93 R C 2.028 178.332 176.300 0.007 0.000 1.131 93 R CA 1.772 57.878 56.100 0.010 0.000 0.960 93 R CB -0.161 30.169 30.300 0.051 0.000 0.856 93 R HN 0.106 nan 8.270 nan 0.000 0.436 94 T N 0.473 115.062 114.554 0.058 0.000 2.777 94 T HA -0.085 4.268 4.350 0.006 0.000 0.266 94 T C 1.778 176.452 174.700 -0.043 0.000 1.040 94 T CA 1.318 63.475 62.100 0.094 0.000 1.141 94 T CB -0.238 68.791 68.868 0.268 0.000 0.868 94 T HN 0.447 nan 8.240 nan 0.000 0.444 95 A N 1.537 124.155 122.820 -0.337 0.000 1.902 95 A HA -0.072 4.251 4.320 0.006 0.000 0.217 95 A C 2.349 179.738 177.584 -0.326 0.000 1.181 95 A CA 1.426 53.011 52.037 -0.753 0.000 0.623 95 A CB -0.476 17.832 19.000 -1.152 0.000 0.818 95 A HN 0.358 nan 8.150 nan 0.000 0.443 96 R N -1.165 119.217 120.500 -0.196 0.000 2.148 96 R HA -0.067 4.276 4.340 0.006 0.000 0.227 96 R C 2.393 178.654 176.300 -0.065 0.000 1.103 96 R CA 1.470 57.505 56.100 -0.108 0.000 0.983 96 R CB -0.183 30.072 30.300 -0.075 0.000 0.874 96 R HN 0.570 nan 8.270 nan 0.000 0.451 97 R N 0.348 120.818 120.500 -0.050 0.000 2.073 97 R HA -0.090 4.254 4.340 0.006 0.000 0.229 97 R C 1.998 178.290 176.300 -0.013 0.000 1.120 97 R CA 0.953 57.041 56.100 -0.020 0.000 0.967 97 R CB -0.349 29.949 30.300 -0.003 0.000 0.862 97 R HN 0.122 nan 8.270 nan 0.000 0.436 98 L N 1.226 122.442 121.223 -0.012 0.000 2.012 98 L HA -0.190 4.153 4.340 0.006 0.000 0.210 98 L C 1.854 178.725 176.870 0.002 0.000 1.073 98 L CA 1.900 56.748 54.840 0.015 0.000 0.748 98 L CB -0.808 41.293 42.059 0.070 0.000 0.891 98 L HN 0.315 nan 8.230 nan 0.000 0.431 99 Q N -0.646 119.141 119.800 -0.023 0.000 2.084 99 Q HA -0.178 4.165 4.340 0.006 0.000 0.202 99 Q C 2.200 178.203 176.000 0.005 0.000 0.978 99 Q CA 1.732 57.530 55.803 -0.007 0.000 0.844 99 Q CB -0.330 28.390 28.738 -0.030 0.000 0.898 99 Q HN 0.718 nan 8.270 nan 0.000 0.426 100 A N 0.973 123.790 122.820 -0.005 0.000 1.872 100 A HA -0.212 4.111 4.320 0.006 0.000 0.214 100 A C 1.995 179.585 177.584 0.010 0.000 1.187 100 A CA 1.227 53.265 52.037 0.002 0.000 0.614 100 A CB -0.456 18.540 19.000 -0.005 0.000 0.826 100 A HN 0.305 nan 8.150 nan 0.000 0.442 101 Q N -0.577 119.226 119.800 0.005 0.000 2.061 101 Q HA -0.156 4.187 4.340 0.006 0.000 0.204 101 Q C 2.443 178.452 176.000 0.015 0.000 0.984 101 Q CA 1.548 57.354 55.803 0.004 0.000 0.846 101 Q CB -0.387 28.346 28.738 -0.009 0.000 0.902 101 Q HN 0.682 nan 8.270 nan 0.000 0.421 102 A N 1.016 123.847 122.820 0.018 0.000 1.873 102 A HA -0.101 4.223 4.320 0.006 0.000 0.215 102 A C 2.317 179.979 177.584 0.129 0.000 1.186 102 A CA 1.536 53.603 52.037 0.051 0.000 0.616 102 A CB -0.854 18.171 19.000 0.042 0.000 0.823 102 A HN 0.405 nan 8.150 nan 0.000 0.442 103 A N -0.167 122.705 122.820 0.087 0.000 1.940 103 A HA -0.202 4.122 4.320 0.006 0.000 0.219 103 A C 2.214 179.840 177.584 0.070 0.000 1.176 103 A CA 1.731 53.815 52.037 0.078 0.000 0.631 103 A CB -0.457 18.570 19.000 0.044 0.000 0.814 103 A HN 0.549 nan 8.150 nan 0.000 0.446 104 R N -1.034 119.501 120.500 0.058 0.000 2.189 104 R HA 0.034 4.378 4.340 0.006 0.000 0.218 104 R C 1.853 178.193 176.300 0.067 0.000 1.074 104 R CA 0.999 57.128 56.100 0.047 0.000 0.991 104 R CB -0.114 30.204 30.300 0.030 0.000 0.883 104 R HN 0.441 nan 8.270 nan 0.000 0.457 105 R N -0.636 119.932 120.500 0.113 0.000 2.317 105 R HA 0.109 4.453 4.340 0.006 0.000 0.208 105 R C 0.571 177.009 176.300 0.230 0.000 0.914 105 R CA 0.565 56.769 56.100 0.173 0.000 1.060 105 R CB 0.871 31.284 30.300 0.188 0.000 1.015 105 R HN 0.352 nan 8.270 nan 0.000 0.498 106 G N 0.083 108.969 108.800 0.143 0.000 2.134 106 G HA2 -0.276 3.688 3.960 0.006 0.000 0.209 106 G HA3 -0.276 3.688 3.960 0.006 0.000 0.209 106 G C -0.429 174.404 174.900 -0.112 0.000 0.993 106 G CA -0.450 44.647 45.100 -0.006 0.000 0.669 106 G HN 0.284 nan 8.290 nan 0.000 0.519 107 Y N -0.587 119.718 120.300 0.009 0.000 2.377 107 Y HA 0.666 5.220 4.550 0.006 0.000 0.339 107 Y C 0.648 176.559 175.900 0.018 0.000 1.011 107 Y CA -1.019 57.090 58.100 0.015 0.000 1.093 107 Y CB 1.724 40.194 38.460 0.016 0.000 1.201 107 Y HN 0.158 nan 8.280 nan 0.000 0.455 108 L N 3.952 125.264 121.223 0.149 0.000 2.326 108 L HA 0.498 4.842 4.340 0.006 0.000 0.278 108 L C -0.203 176.746 176.870 0.131 0.000 1.092 108 L CA -0.202 54.701 54.840 0.106 0.000 0.810 108 L CB 0.927 43.025 42.059 0.065 0.000 1.153 108 L HN 0.833 nan 8.230 nan 0.000 0.439 109 T N 1.172 115.787 114.554 0.102 0.000 2.893 109 T HA 0.500 4.853 4.350 0.006 0.000 0.291 109 T C -0.706 174.042 174.700 0.080 0.000 1.028 109 T CA -1.003 61.160 62.100 0.105 0.000 0.995 109 T CB 2.052 70.979 68.868 0.099 0.000 1.051 109 T HN 0.496 nan 8.240 nan 0.000 0.470 110 K N 2.345 122.802 120.400 0.094 0.000 2.535 110 K HA 0.411 4.735 4.320 0.006 0.000 0.253 110 K C -0.623 176.032 176.600 0.093 0.000 0.953 110 K CA -0.892 55.440 56.287 0.075 0.000 0.863 110 K CB 1.349 33.891 32.500 0.070 0.000 1.111 110 K HN 0.535 nan 8.250 nan 0.000 0.431 111 I N 5.755 126.359 120.570 0.058 0.000 2.347 111 I HA 0.001 4.175 4.170 0.006 0.000 0.294 111 I C 1.285 177.443 176.117 0.067 0.000 1.090 111 I CA 0.250 61.590 61.300 0.067 0.000 1.314 111 I CB -0.009 37.962 38.000 -0.048 0.000 1.423 111 I HN 0.666 nan 8.210 nan 0.000 0.503 112 L N 5.612 126.900 121.223 0.108 0.000 2.131 112 L HA 0.047 4.391 4.340 0.006 0.000 0.206 112 L C 0.981 177.911 176.870 0.100 0.000 1.087 112 L CA 0.880 55.771 54.840 0.085 0.000 0.767 112 L CB -0.160 41.949 42.059 0.082 0.000 0.917 112 L HN 0.614 nan 8.230 nan 0.000 0.441 113 H N -0.829 118.212 119.070 -0.048 0.000 3.085 113 H HA 0.363 4.921 4.556 0.004 0.000 0.356 113 H C -1.757 173.482 175.328 -0.147 0.000 1.178 113 H CA -0.527 55.416 56.048 -0.175 0.000 1.214 113 H CB 2.516 32.061 29.762 -0.361 0.000 1.881 113 H HN -0.304 nan 8.280 nan 0.000 0.538 114 V N 5.731 125.251 119.914 -0.655 0.000 2.384 114 V HA 0.232 4.356 4.120 0.006 0.000 0.287 114 V C -0.320 175.428 176.094 -0.576 0.000 1.020 114 V CA -0.552 61.554 62.300 -0.323 0.000 0.850 114 V CB 0.836 32.614 31.823 -0.076 0.000 0.987 114 V HN 0.460 nan 8.190 nan 0.000 0.436 115 F N 5.425 125.313 119.950 -0.103 0.000 2.445 115 F HA 0.392 4.921 4.527 0.003 0.000 0.359 115 F C 0.930 176.743 175.800 0.021 0.000 1.101 115 F CA -0.050 57.917 58.000 -0.055 0.000 1.177 115 F CB 0.360 39.389 39.000 0.049 0.000 1.110 115 F HN 0.614 nan 8.300 nan 0.000 0.522 116 H N 1.933 121.065 119.070 0.103 0.000 3.078 116 H HA 0.638 5.196 4.556 0.003 0.000 0.319 116 H C 0.170 175.535 175.328 0.061 0.000 0.995 116 H CA -0.641 55.434 56.048 0.046 0.000 1.417 116 H CB 1.017 30.758 29.762 -0.035 0.000 1.598 116 H HN 0.730 nan 8.280 nan 0.000 0.515 117 G N 2.325 111.191 108.800 0.109 0.000 4.455 117 G HA2 -0.155 3.808 3.960 0.006 0.000 0.182 117 G HA3 -0.155 3.808 3.960 0.006 0.000 0.182 117 G C 0.629 175.559 174.900 0.050 0.000 1.631 117 G CA 0.106 45.245 45.100 0.065 0.000 0.878 117 G HN 0.453 nan 8.290 nan 0.000 0.295 118 L N 0.598 121.855 121.223 0.056 0.000 2.116 118 L HA 0.436 4.780 4.340 0.006 0.000 0.200 118 L C 0.719 177.582 176.870 -0.012 0.000 1.084 118 L CA 1.148 55.996 54.840 0.014 0.000 0.766 118 L CB -0.136 41.922 42.059 -0.003 0.000 0.930 118 L HN 0.404 nan 8.230 nan 0.000 0.453 119 L N -3.248 117.953 121.223 -0.037 0.000 2.350 119 L HA 0.630 4.974 4.340 0.006 0.000 0.260 119 L C -2.785 174.072 176.870 -0.021 0.000 1.015 119 L CA -2.112 52.687 54.840 -0.068 0.000 0.821 119 L CB -0.010 41.953 42.059 -0.160 0.000 1.370 119 L HN -0.215 nan 8.230 nan 0.000 0.416 120 P HA 0.692 nan 4.420 nan 0.000 0.284 120 P C -0.100 177.212 177.300 0.020 0.000 1.253 120 P CA 0.062 63.184 63.100 0.038 0.000 0.800 120 P CB 1.677 33.387 31.700 0.017 0.000 0.961 121 G N 1.244 110.130 108.800 0.143 0.000 2.357 121 G HA2 0.384 4.347 3.960 0.006 0.000 0.289 121 G HA3 0.384 4.347 3.960 0.006 0.000 0.289 121 G C -1.714 173.422 174.900 0.394 0.000 1.302 121 G CA -0.700 44.467 45.100 0.112 0.000 0.936 121 G HN 0.574 nan 8.290 nan 0.000 0.513 122 F N -2.297 117.831 119.950 0.295 0.000 2.711 122 F HA 0.868 5.397 4.527 0.004 0.000 0.313 122 F C -1.246 174.738 175.800 0.307 0.000 1.141 122 F CA -1.577 56.584 58.000 0.269 0.000 0.941 122 F CB 1.708 40.770 39.000 0.103 0.000 1.349 122 F HN 0.681 nan 8.300 nan 0.000 0.464 123 L N 2.560 124.048 121.223 0.441 0.000 2.280 123 L HA 0.776 5.120 4.340 0.006 0.000 0.287 123 L C -1.323 175.761 176.870 0.357 0.000 1.023 123 L CA -0.718 54.325 54.840 0.338 0.000 0.819 123 L CB 1.289 43.498 42.059 0.250 0.000 1.212 123 L HN 0.737 nan 8.230 nan 0.000 0.420 124 V N 5.778 125.904 119.914 0.353 0.000 2.555 124 V HA 0.542 4.666 4.120 0.006 0.000 0.302 124 V C -0.604 175.660 176.094 0.285 0.000 1.038 124 V CA -0.720 61.790 62.300 0.350 0.000 0.887 124 V CB 1.899 33.987 31.823 0.441 0.000 0.991 124 V HN 0.864 nan 8.190 nan 0.000 0.434 125 K N 8.003 128.531 120.400 0.213 0.000 2.265 125 K HA 0.794 5.117 4.320 0.006 0.000 0.267 125 K C -0.561 176.159 176.600 0.200 0.000 0.994 125 K CA -0.505 55.889 56.287 0.177 0.000 0.860 125 K CB 0.967 33.532 32.500 0.108 0.000 1.099 125 K HN 0.870 nan 8.250 nan 0.000 0.448 126 M N 0.231 119.985 119.600 0.256 0.000 3.084 126 M HA 0.316 4.800 4.480 0.006 0.000 0.273 126 M C -1.114 175.344 176.300 0.264 0.000 1.242 126 M CA -0.981 54.459 55.300 0.233 0.000 0.819 126 M CB 1.339 34.057 32.600 0.196 0.000 1.625 126 M HN 0.337 nan 8.290 nan 0.000 0.493 127 S N 0.004 115.836 115.700 0.220 0.000 2.564 127 S HA 0.422 4.895 4.470 0.006 0.000 0.278 127 S C 1.203 175.878 174.600 0.125 0.000 1.333 127 S CA 0.436 58.758 58.200 0.204 0.000 1.048 127 S CB 0.847 64.218 63.200 0.285 0.000 0.900 127 S HN 0.909 nan 8.310 nan 0.000 0.505 128 G N 2.891 111.774 108.800 0.139 0.000 2.479 128 G HA2 -0.171 3.793 3.960 0.006 0.000 0.220 128 G HA3 -0.171 3.793 3.960 0.006 0.000 0.220 128 G C 0.873 175.708 174.900 -0.109 0.000 1.115 128 G CA 0.689 45.804 45.100 0.024 0.000 0.757 128 G HN 0.804 nan 8.290 nan 0.000 0.560 129 D N 0.443 120.807 120.400 -0.061 0.000 2.265 129 D HA -0.065 4.578 4.640 0.006 0.000 0.208 129 D C 2.121 178.260 176.300 -0.268 0.000 0.977 129 D CA 0.531 54.454 54.000 -0.128 0.000 0.871 129 D CB -0.084 40.694 40.800 -0.038 0.000 0.925 129 D HN 0.346 nan 8.370 nan 0.000 0.485 130 L N 0.203 121.238 121.223 -0.312 0.000 2.629 130 L HA 0.158 4.502 4.340 0.006 0.000 0.230 130 L C 1.889 178.594 176.870 -0.274 0.000 1.151 130 L CA -0.154 54.488 54.840 -0.330 0.000 0.924 130 L CB 0.085 41.953 42.059 -0.317 0.000 1.137 130 L HN -0.023 nan 8.230 nan 0.000 0.457 131 L N -0.457 120.574 121.223 -0.319 0.000 2.027 131 L HA -0.161 4.183 4.340 0.006 0.000 0.206 131 L C 2.495 179.225 176.870 -0.234 0.000 1.074 131 L CA 1.248 55.873 54.840 -0.358 0.000 0.745 131 L CB -0.276 41.450 42.059 -0.555 0.000 0.898 131 L HN 0.308 nan 8.230 nan 0.000 0.433 132 E N 0.090 120.169 120.200 -0.203 0.000 2.097 132 E HA -0.286 4.067 4.350 0.006 0.000 0.196 132 E C 2.059 178.595 176.600 -0.108 0.000 1.000 132 E CA 1.784 58.103 56.400 -0.136 0.000 0.804 132 E CB -0.182 29.447 29.700 -0.119 0.000 0.740 132 E HN 0.298 nan 8.360 nan 0.000 0.454 133 L N 0.545 121.693 121.223 -0.126 0.000 1.994 133 L HA -0.067 4.277 4.340 0.006 0.000 0.208 133 L C 2.205 179.037 176.870 -0.063 0.000 1.071 133 L CA 2.461 57.244 54.840 -0.094 0.000 0.745 133 L CB -1.256 40.733 42.059 -0.117 0.000 0.892 133 L HN -0.017 nan 8.230 nan 0.000 0.431 134 A N -0.045 122.732 122.820 -0.073 0.000 1.933 134 A HA -0.139 4.185 4.320 0.006 0.000 0.218 134 A C 2.343 179.919 177.584 -0.013 0.000 1.175 134 A CA 1.984 54.006 52.037 -0.024 0.000 0.628 134 A CB -1.080 17.895 19.000 -0.040 0.000 0.814 134 A HN 0.578 nan 8.150 nan 0.000 0.444 135 L N -1.282 119.921 121.223 -0.033 0.000 2.191 135 L HA -0.150 4.194 4.340 0.006 0.000 0.212 135 L C 1.877 178.747 176.870 0.000 0.000 1.103 135 L CA 1.381 56.219 54.840 -0.003 0.000 0.769 135 L CB -0.235 41.819 42.059 -0.008 0.000 0.908 135 L HN 0.297 nan 8.230 nan 0.000 0.438 136 K N -0.224 120.167 120.400 -0.014 0.000 2.410 136 K HA 0.228 4.552 4.320 0.006 0.000 0.200 136 K C -0.037 176.554 176.600 -0.015 0.000 1.023 136 K CA -0.163 56.115 56.287 -0.015 0.000 1.149 136 K CB 0.239 32.725 32.500 -0.024 0.000 0.859 136 K HN 0.176 nan 8.250 nan 0.000 0.514 137 L N 2.551 123.773 121.223 -0.002 0.000 2.375 137 L HA 0.263 4.607 4.340 0.006 0.000 0.271 137 L C -1.977 174.873 176.870 -0.034 0.000 1.107 137 L CA -2.308 52.532 54.840 0.000 0.000 0.806 137 L CB 0.359 42.451 42.059 0.056 0.000 1.146 137 L HN -0.046 nan 8.230 nan 0.000 0.447 138 P HA -0.035 nan 4.420 nan 0.000 0.266 138 P C -0.345 176.786 177.300 -0.281 0.000 1.195 138 P CA 0.367 63.284 63.100 -0.305 0.000 0.768 138 P CB 0.353 31.758 31.700 -0.492 0.000 0.838 139 H N -2.540 116.557 119.070 0.044 0.000 4.123 139 H HA -0.132 4.429 4.556 0.007 0.000 0.146 139 H C 0.095 175.440 175.328 0.028 0.000 0.800 139 H CA 0.576 56.649 56.048 0.042 0.000 1.256 139 H CB -2.352 27.443 29.762 0.055 0.000 0.848 139 H HN 0.200 nan 8.280 nan 0.000 0.462 140 V N 3.220 123.191 119.914 0.095 0.000 2.540 140 V HA -0.033 4.091 4.120 0.006 0.000 0.297 140 V C 1.642 177.766 176.094 0.051 0.000 1.024 140 V CA 1.398 63.724 62.300 0.042 0.000 1.105 140 V CB 1.328 33.166 31.823 0.024 0.000 0.938 140 V HN 0.315 nan 8.190 nan 0.000 0.482 141 D N 3.276 123.689 120.400 0.020 0.000 2.369 141 D HA 0.090 4.734 4.640 0.006 0.000 0.231 141 D C 0.027 176.478 176.300 0.251 0.000 0.967 141 D CA 1.020 55.091 54.000 0.118 0.000 0.905 141 D CB 0.470 41.342 40.800 0.119 0.000 1.044 141 D HN 0.659 nan 8.370 nan 0.000 0.487 142 Y N -1.921 118.404 120.300 0.042 0.000 2.677 142 Y HA 0.533 5.086 4.550 0.005 0.000 0.334 142 Y C -1.534 174.411 175.900 0.075 0.000 1.196 142 Y CA -1.486 56.671 58.100 0.096 0.000 1.059 142 Y CB 0.643 39.177 38.460 0.122 0.000 1.315 142 Y HN -0.242 nan 8.280 nan 0.000 0.455 143 I N 1.897 122.626 120.570 0.265 0.000 2.465 143 I HA 0.453 4.626 4.170 0.006 0.000 0.291 143 I C -0.912 175.353 176.117 0.246 0.000 1.014 143 I CA -0.745 60.663 61.300 0.179 0.000 1.093 143 I CB 2.204 40.329 38.000 0.208 0.000 1.267 143 I HN 0.747 nan 8.210 nan 0.000 0.431 144 E N 5.252 125.555 120.200 0.171 0.000 2.199 144 E HA 0.262 4.615 4.350 0.006 0.000 0.269 144 E C -0.974 175.724 176.600 0.164 0.000 0.899 144 E CA -0.672 55.780 56.400 0.085 0.000 0.772 144 E CB 1.898 31.655 29.700 0.094 0.000 1.155 144 E HN 0.575 nan 8.360 nan 0.000 0.408 145 E N 3.219 123.460 120.200 0.070 0.000 2.338 145 E HA 0.005 4.358 4.350 0.006 0.000 0.272 145 E C -0.599 175.994 176.600 -0.012 0.000 1.029 145 E CA -0.576 55.886 56.400 0.104 0.000 0.872 145 E CB 0.804 30.610 29.700 0.176 0.000 1.015 145 E HN 0.435 nan 8.360 nan 0.000 0.417 146 D N 1.638 121.985 120.400 -0.089 0.000 2.378 146 D HA 0.065 4.708 4.640 0.006 0.000 0.238 146 D C -0.978 175.306 176.300 -0.027 0.000 1.180 146 D CA 0.486 54.453 54.000 -0.055 0.000 0.895 146 D CB 0.710 41.462 40.800 -0.080 0.000 1.192 146 D HN 0.418 nan 8.370 nan 0.000 0.438 147 S N -0.159 115.531 115.700 -0.018 0.000 2.588 147 S HA 0.524 4.998 4.470 0.006 0.000 0.269 147 S C -0.936 173.625 174.600 -0.065 0.000 1.157 147 S CA -1.044 57.165 58.200 0.015 0.000 0.824 147 S CB 1.042 64.294 63.200 0.086 0.000 1.126 147 S HN 0.227 nan 8.310 nan 0.000 0.464 148 S N 0.889 116.529 115.700 -0.101 0.000 2.565 148 S HA 0.644 5.117 4.470 0.006 0.000 0.274 148 S C 0.256 174.491 174.600 -0.609 0.000 1.309 148 S CA -0.467 57.480 58.200 -0.422 0.000 1.043 148 S CB 0.858 63.704 63.200 -0.590 0.000 0.939 148 S HN 1.330 nan 8.310 nan 0.000 0.504 149 V N 0.300 119.784 119.914 -0.717 0.000 2.815 149 V HA 0.831 4.954 4.120 0.006 0.000 0.314 149 V C -1.142 174.408 176.094 -0.908 0.000 1.064 149 V CA -0.954 60.969 62.300 -0.628 0.000 0.952 149 V CB 0.971 32.615 31.823 -0.298 0.000 1.020 149 V HN 0.685 nan 8.190 nan 0.000 0.439 150 F N 1.060 120.823 119.950 -0.311 0.000 2.563 150 F HA 0.828 5.359 4.527 0.007 0.000 0.316 150 F C 0.709 176.415 175.800 -0.158 0.000 1.076 150 F CA -0.564 57.285 58.000 -0.251 0.000 0.921 150 F CB 1.965 40.768 39.000 -0.330 0.000 1.209 150 F HN 0.899 nan 8.300 nan 0.000 0.462 151 A N 2.702 125.564 122.820 0.069 0.000 2.546 151 A HA 0.380 4.704 4.320 0.006 0.000 0.243 151 A C -0.074 177.534 177.584 0.040 0.000 1.063 151 A CA -0.217 51.839 52.037 0.031 0.000 0.757 151 A CB 0.086 19.099 19.000 0.022 0.000 0.991 151 A HN 0.644 nan 8.150 nan 0.000 0.503 152 Q N 0.000 119.812 119.800 0.020 0.000 2.315 152 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 152 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 152 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481