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 2w2n_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 0.000 174.722 174.700 0.036 0.000 1.109 60 T CA 0.000 62.119 62.100 0.032 0.000 1.349 60 T CB 0.000 68.888 68.868 0.034 0.000 0.612 61 T N 1.937 116.515 114.554 0.040 0.000 2.885 61 T HA 0.832 5.182 4.350 0.000 0.000 0.285 61 T C 0.382 175.120 174.700 0.064 0.000 1.019 61 T CA -0.395 61.730 62.100 0.041 0.000 1.010 61 T CB 1.740 70.624 68.868 0.028 0.000 1.022 61 T HN 0.678 nan 8.240 nan 0.000 0.466 62 A N 2.533 125.395 122.820 0.070 0.000 2.462 62 A HA 0.574 4.894 4.320 0.000 0.000 0.243 62 A C 0.803 178.455 177.584 0.113 0.000 1.076 62 A CA -0.413 51.689 52.037 0.108 0.000 0.773 62 A CB -0.279 18.774 19.000 0.089 0.000 1.010 62 A HN 0.926 nan 8.150 nan 0.000 0.493 63 T N -0.569 114.088 114.554 0.172 0.000 2.912 63 T HA 0.639 4.989 4.350 0.000 0.000 0.288 63 T C -0.626 174.158 174.700 0.140 0.000 1.030 63 T CA -0.505 61.653 62.100 0.097 0.000 1.020 63 T CB 1.199 70.075 68.868 0.013 0.000 1.056 63 T HN 0.645 nan 8.240 nan 0.000 0.480 64 F N 2.124 121.982 119.950 -0.153 0.000 2.443 64 F HA 0.568 5.095 4.527 0.000 0.000 0.335 64 F C -0.297 175.317 175.800 -0.311 0.000 1.104 64 F CA -0.713 57.234 58.000 -0.088 0.000 1.013 64 F CB 1.044 40.012 39.000 -0.053 0.000 1.136 64 F HN 0.669 nan 8.300 nan 0.000 0.470 65 H N 5.268 123.819 119.070 -0.864 0.000 2.717 65 H HA 0.557 5.113 4.556 0.000 0.000 0.366 65 H C -0.881 173.962 175.328 -0.808 0.000 1.132 65 H CA -0.939 54.740 56.048 -0.616 0.000 1.180 65 H CB 2.391 31.992 29.762 -0.267 0.000 1.678 65 H HN 0.735 nan 8.280 nan 0.000 0.537 66 R N 0.394 120.705 120.500 -0.314 0.000 2.764 66 R HA 0.441 4.781 4.340 0.000 0.000 0.270 66 R C -0.974 175.320 176.300 -0.010 0.000 1.014 66 R CA -0.748 55.268 56.100 -0.140 0.000 0.904 66 R CB 0.926 31.212 30.300 -0.023 0.000 1.236 66 R HN 0.517 nan 8.270 nan 0.000 0.466 67 C N 1.436 120.764 119.300 0.046 0.000 2.634 67 C HA 0.350 4.810 4.460 0.000 0.000 0.418 67 C C 1.908 176.926 174.990 0.046 0.000 1.373 67 C CA 0.521 59.587 59.018 0.080 0.000 1.756 67 C CB -0.257 27.577 27.740 0.157 0.000 2.589 67 C HN 0.889 nan 8.230 nan 0.000 0.602 68 A N 4.090 126.922 122.820 0.020 0.000 2.119 68 A HA 0.053 4.373 4.320 0.000 0.000 0.217 68 A C 1.165 178.705 177.584 -0.073 0.000 1.153 68 A CA 0.985 53.011 52.037 -0.019 0.000 0.692 68 A CB -0.178 18.807 19.000 -0.026 0.000 0.799 68 A HN 0.819 nan 8.150 nan 0.000 0.458 69 K N 0.951 121.279 120.400 -0.121 0.000 2.266 69 K HA 0.260 4.580 4.320 0.000 0.000 0.274 69 K C 0.315 176.812 176.600 -0.171 0.000 1.090 69 K CA 0.071 56.181 56.287 -0.294 0.000 0.925 69 K CB 0.628 32.685 32.500 -0.739 0.000 1.225 69 K HN 0.229 nan 8.250 nan 0.000 0.458 70 D N 4.580 124.913 120.400 -0.112 0.000 2.133 70 D HA -0.160 4.480 4.640 0.000 0.000 0.192 70 D C -0.938 175.377 176.300 0.024 0.000 1.001 70 D CA 1.666 55.653 54.000 -0.023 0.000 0.844 70 D CB -0.222 40.565 40.800 -0.022 0.000 0.944 70 D HN 0.548 nan 8.370 nan 0.000 0.447 71 P HA -0.098 nan 4.420 nan 0.000 0.219 71 P C 0.413 177.936 177.300 0.371 0.000 1.146 71 P CA 0.975 64.147 63.100 0.121 0.000 0.808 71 P CB -0.144 31.595 31.700 0.064 0.000 0.779 72 W N -0.434 120.931 121.300 0.108 0.000 3.278 72 W HA 0.227 4.887 4.660 -0.000 0.000 0.308 72 W C 0.650 177.217 176.519 0.081 0.000 1.253 72 W CA -0.639 56.796 57.345 0.150 0.000 1.759 72 W CB -0.964 28.619 29.460 0.203 0.000 1.093 72 W HN -0.094 nan 8.180 nan 0.000 0.648 73 R N 1.245 121.900 120.500 0.257 0.000 2.594 73 R HA 0.321 4.662 4.340 0.000 0.000 0.272 73 R C -0.010 176.357 176.300 0.110 0.000 1.074 73 R CA 0.005 56.199 56.100 0.157 0.000 1.105 73 R CB 0.611 30.987 30.300 0.126 0.000 1.008 73 R HN -0.122 nan 8.270 nan 0.000 0.472 74 L N 4.585 125.841 121.223 0.055 0.000 2.581 74 L HA 0.321 4.661 4.340 0.000 0.000 0.241 74 L C -2.250 174.592 176.870 -0.047 0.000 1.265 74 L CA -2.165 52.679 54.840 0.007 0.000 0.954 74 L CB 1.263 43.309 42.059 -0.023 0.000 1.269 74 L HN 0.306 nan 8.230 nan 0.000 0.475 75 P HA 0.120 nan 4.420 nan 0.000 0.266 75 P C 1.004 178.250 177.300 -0.090 0.000 1.195 75 P CA 0.716 63.805 63.100 -0.018 0.000 0.768 75 P CB 0.935 32.680 31.700 0.075 0.000 0.838 76 G N 1.027 109.702 108.800 -0.209 0.000 2.195 76 G HA2 -0.166 3.794 3.960 0.000 0.000 0.224 76 G HA3 -0.166 3.794 3.960 0.000 0.000 0.224 76 G C 0.063 174.814 174.900 -0.247 0.000 0.990 76 G CA -0.001 45.057 45.100 -0.071 0.000 0.639 76 G HN 0.646 nan 8.290 nan 0.000 0.514 77 T N 0.634 114.846 114.554 -0.570 0.000 2.812 77 T HA 0.669 5.019 4.350 0.000 0.000 0.282 77 T C -1.229 173.113 174.700 -0.598 0.000 0.990 77 T CA -0.255 61.630 62.100 -0.358 0.000 0.960 77 T CB 1.582 70.367 68.868 -0.139 0.000 0.948 77 T HN 0.296 nan 8.240 nan 0.000 0.438 78 Y N 0.531 120.907 120.300 0.128 0.000 2.457 78 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 78 Y C -0.306 175.648 175.900 0.092 0.000 0.994 78 Y CA -1.328 56.849 58.100 0.129 0.000 1.031 78 Y CB 1.490 40.044 38.460 0.156 0.000 1.246 78 Y HN 0.304 nan 8.280 nan 0.000 0.449 79 V N 4.122 124.149 119.914 0.187 0.000 2.368 79 V HA 0.250 4.370 4.120 0.000 0.000 0.266 79 V C -0.282 175.764 176.094 -0.079 0.000 1.045 79 V CA -0.804 61.536 62.300 0.067 0.000 0.899 79 V CB 0.810 32.638 31.823 0.008 0.000 1.006 79 V HN 0.559 nan 8.190 nan 0.000 0.470 80 V N 6.541 126.284 119.914 -0.285 0.000 2.353 80 V HA 0.234 4.354 4.120 0.000 0.000 0.264 80 V C 0.153 175.933 176.094 -0.524 0.000 1.049 80 V CA -0.349 61.664 62.300 -0.478 0.000 0.896 80 V CB 1.347 32.637 31.823 -0.888 0.000 1.025 80 V HN 0.624 nan 8.190 nan 0.000 0.475 81 V N 7.322 126.924 119.914 -0.520 0.000 2.364 81 V HA 0.384 4.504 4.120 0.000 0.000 0.272 81 V C 0.271 176.124 176.094 -0.401 0.000 1.036 81 V CA -0.336 61.614 62.300 -0.583 0.000 0.880 81 V CB 1.107 32.278 31.823 -1.086 0.000 0.991 81 V HN 0.619 nan 8.190 nan 0.000 0.460 82 L N 3.800 124.893 121.223 -0.217 0.000 2.454 82 L HA 0.485 4.825 4.340 0.000 0.000 0.256 82 L C 0.669 177.512 176.870 -0.044 0.000 1.136 82 L CA -0.827 53.973 54.840 -0.067 0.000 0.804 82 L CB 0.683 42.761 42.059 0.031 0.000 1.181 82 L HN 0.503 nan 8.230 nan 0.000 0.469 83 K N 0.310 120.727 120.400 0.028 0.000 2.230 83 K HA -0.019 4.301 4.320 0.000 0.000 0.253 83 K C 0.926 177.540 176.600 0.023 0.000 1.008 83 K CA -0.050 56.261 56.287 0.041 0.000 0.910 83 K CB 0.652 33.198 32.500 0.076 0.000 0.994 83 K HN 0.522 nan 8.250 nan 0.000 0.495 84 E N 1.717 121.935 120.200 0.029 0.000 2.065 84 E HA -0.267 4.083 4.350 0.000 0.000 0.201 84 E C 0.202 176.813 176.600 0.019 0.000 1.016 84 E CA 1.705 58.118 56.400 0.022 0.000 0.818 84 E CB 0.189 29.905 29.700 0.026 0.000 0.749 84 E HN 0.478 nan 8.360 nan 0.000 0.453 85 E N 0.210 120.421 120.200 0.019 0.000 2.423 85 E HA 0.078 4.428 4.350 0.000 0.000 0.198 85 E C -0.806 175.797 176.600 0.005 0.000 1.038 85 E CA -0.218 56.193 56.400 0.017 0.000 1.011 85 E CB 0.812 30.520 29.700 0.014 0.000 1.118 85 E HN 0.062 nan 8.360 nan 0.000 0.451 86 T N 1.136 115.681 114.554 -0.014 0.000 2.799 86 T HA 0.024 4.374 4.350 0.000 0.000 0.296 86 T C -0.120 174.589 174.700 0.014 0.000 0.947 86 T CA -0.115 61.941 62.100 -0.074 0.000 1.141 86 T CB 0.320 69.125 68.868 -0.106 0.000 0.891 86 T HN 0.188 nan 8.240 nan 0.000 0.533 87 H N 2.094 121.104 119.070 -0.100 0.000 2.607 87 H HA 0.203 4.759 4.556 0.000 0.000 0.367 87 H C 1.062 176.369 175.328 -0.035 0.000 1.181 87 H CA -0.985 55.031 56.048 -0.054 0.000 1.402 87 H CB 0.526 30.255 29.762 -0.054 0.000 1.474 87 H HN 0.425 nan 8.280 nan 0.000 0.596 88 L N 2.237 123.144 121.223 -0.527 0.000 2.043 88 L HA -0.210 4.130 4.340 0.000 0.000 0.212 88 L C 2.206 178.948 176.870 -0.213 0.000 1.075 88 L CA 2.396 57.030 54.840 -0.342 0.000 0.752 88 L CB -1.159 40.616 42.059 -0.474 0.000 0.891 88 L HN 0.795 nan 8.230 nan 0.000 0.432 89 S N -1.525 114.045 115.700 -0.217 0.000 2.382 89 S HA -0.254 4.216 4.470 0.000 0.000 0.228 89 S C 1.853 176.452 174.600 -0.002 0.000 1.027 89 S CA 1.285 59.453 58.200 -0.052 0.000 0.991 89 S CB -0.696 62.532 63.200 0.047 0.000 0.823 89 S HN 0.703 nan 8.310 nan 0.000 0.469 90 Q N 0.775 120.579 119.800 0.007 0.000 2.123 90 Q HA 0.009 4.349 4.340 0.000 0.000 0.199 90 Q C 2.461 178.507 176.000 0.077 0.000 0.966 90 Q CA 1.259 57.075 55.803 0.021 0.000 0.845 90 Q CB -0.303 28.329 28.738 -0.177 0.000 0.907 90 Q HN 0.650 nan 8.270 nan 0.000 0.439 91 S N 0.839 116.571 115.700 0.054 0.000 2.368 91 S HA -0.189 4.281 4.470 0.000 0.000 0.225 91 S C 1.681 176.329 174.600 0.078 0.000 1.030 91 S CA 1.274 59.561 58.200 0.146 0.000 0.999 91 S CB 0.007 63.299 63.200 0.154 0.000 0.844 91 S HN 0.328 nan 8.310 nan 0.000 0.459 92 E N 0.438 120.636 120.200 -0.004 0.000 2.072 92 E HA -0.122 4.228 4.350 0.000 0.000 0.191 92 E C 2.401 178.957 176.600 -0.074 0.000 0.985 92 E CA 0.797 57.152 56.400 -0.075 0.000 0.801 92 E CB -0.169 29.489 29.700 -0.071 0.000 0.750 92 E HN 0.417 nan 8.360 nan 0.000 0.452 93 R N 0.449 120.942 120.500 -0.012 0.000 2.081 93 R HA -0.125 4.215 4.340 0.000 0.000 0.235 93 R C 2.127 178.436 176.300 0.015 0.000 1.131 93 R CA 1.760 57.865 56.100 0.009 0.000 0.960 93 R CB -0.167 30.164 30.300 0.052 0.000 0.856 93 R HN 0.091 nan 8.270 nan 0.000 0.436 94 T N 0.478 115.076 114.554 0.073 0.000 2.788 94 T HA -0.089 4.261 4.350 0.000 0.000 0.268 94 T C 1.737 176.433 174.700 -0.006 0.000 1.044 94 T CA 1.266 63.437 62.100 0.118 0.000 1.139 94 T CB -0.201 68.841 68.868 0.290 0.000 0.867 94 T HN 0.447 nan 8.240 nan 0.000 0.454 95 A N 1.609 124.258 122.820 -0.284 0.000 1.902 95 A HA -0.082 4.238 4.320 0.000 0.000 0.217 95 A C 2.352 179.754 177.584 -0.304 0.000 1.181 95 A CA 1.484 53.103 52.037 -0.697 0.000 0.623 95 A CB -0.496 17.865 19.000 -1.065 0.000 0.818 95 A HN 0.356 nan 8.150 nan 0.000 0.443 96 R N -1.037 119.351 120.500 -0.186 0.000 2.096 96 R HA -0.117 4.223 4.340 0.000 0.000 0.235 96 R C 2.437 178.702 176.300 -0.058 0.000 1.127 96 R CA 1.685 57.724 56.100 -0.102 0.000 0.968 96 R CB -0.240 30.018 30.300 -0.070 0.000 0.861 96 R HN 0.578 nan 8.270 nan 0.000 0.440 97 R N 0.424 120.900 120.500 -0.040 0.000 2.075 97 R HA -0.128 4.212 4.340 0.000 0.000 0.232 97 R C 2.035 178.331 176.300 -0.006 0.000 1.126 97 R CA 1.198 57.291 56.100 -0.012 0.000 0.963 97 R CB -0.461 29.843 30.300 0.006 0.000 0.858 97 R HN 0.140 nan 8.270 nan 0.000 0.435 98 L N 1.235 122.457 121.223 -0.001 0.000 2.013 98 L HA -0.231 4.110 4.340 0.000 0.000 0.212 98 L C 1.887 178.760 176.870 0.004 0.000 1.073 98 L CA 1.918 56.770 54.840 0.019 0.000 0.753 98 L CB -0.768 41.334 42.059 0.071 0.000 0.890 98 L HN 0.337 nan 8.230 nan 0.000 0.432 99 Q N -0.767 119.023 119.800 -0.017 0.000 2.084 99 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 99 Q C 2.232 178.236 176.000 0.007 0.000 0.978 99 Q CA 1.681 57.481 55.803 -0.005 0.000 0.844 99 Q CB -0.343 28.378 28.738 -0.028 0.000 0.898 99 Q HN 0.713 nan 8.270 nan 0.000 0.426 100 A N 1.041 123.860 122.820 -0.002 0.000 1.873 100 A HA -0.226 4.094 4.320 0.000 0.000 0.215 100 A C 1.993 179.585 177.584 0.013 0.000 1.186 100 A CA 1.342 53.382 52.037 0.004 0.000 0.616 100 A CB -0.459 18.539 19.000 -0.002 0.000 0.823 100 A HN 0.319 nan 8.150 nan 0.000 0.442 101 Q N -0.610 119.194 119.800 0.008 0.000 2.084 101 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 101 Q C 2.448 178.459 176.000 0.018 0.000 0.978 101 Q CA 1.398 57.205 55.803 0.007 0.000 0.844 101 Q CB -0.384 28.350 28.738 -0.006 0.000 0.898 101 Q HN 0.680 nan 8.270 nan 0.000 0.426 102 A N 1.190 124.022 122.820 0.020 0.000 1.877 102 A HA -0.130 4.190 4.320 0.000 0.000 0.216 102 A C 2.336 179.998 177.584 0.131 0.000 1.186 102 A CA 1.607 53.674 52.037 0.049 0.000 0.620 102 A CB -0.918 18.107 19.000 0.041 0.000 0.822 102 A HN 0.401 nan 8.150 nan 0.000 0.443 103 A N -0.182 122.692 122.820 0.089 0.000 1.908 103 A HA -0.213 4.107 4.320 0.000 0.000 0.218 103 A C 2.217 179.843 177.584 0.071 0.000 1.181 103 A CA 1.794 53.878 52.037 0.079 0.000 0.627 103 A CB -0.470 18.557 19.000 0.045 0.000 0.818 103 A HN 0.550 nan 8.150 nan 0.000 0.445 104 R N -1.003 119.531 120.500 0.058 0.000 2.189 104 R HA 0.027 4.368 4.340 0.000 0.000 0.218 104 R C 1.906 178.245 176.300 0.065 0.000 1.074 104 R CA 1.037 57.165 56.100 0.047 0.000 0.991 104 R CB -0.115 30.204 30.300 0.031 0.000 0.883 104 R HN 0.465 nan 8.270 nan 0.000 0.457 105 R N -0.704 119.862 120.500 0.110 0.000 2.317 105 R HA 0.125 4.465 4.340 0.000 0.000 0.208 105 R C 0.524 176.956 176.300 0.220 0.000 0.914 105 R CA 0.582 56.781 56.100 0.165 0.000 1.060 105 R CB 0.916 31.324 30.300 0.180 0.000 1.015 105 R HN 0.327 nan 8.270 nan 0.000 0.498 106 G N 0.280 109.169 108.800 0.149 0.000 2.135 106 G HA2 -0.254 3.706 3.960 0.000 0.000 0.183 106 G HA3 -0.254 3.706 3.960 0.000 0.000 0.183 106 G C -0.560 174.262 174.900 -0.130 0.000 1.004 106 G CA -0.578 44.516 45.100 -0.010 0.000 0.677 106 G HN 0.263 nan 8.290 nan 0.000 0.512 107 Y N -0.764 119.541 120.300 0.008 0.000 2.409 107 Y HA 0.656 5.206 4.550 0.000 0.000 0.343 107 Y C 0.557 176.467 175.900 0.017 0.000 0.973 107 Y CA -1.102 57.007 58.100 0.014 0.000 1.064 107 Y CB 1.808 40.276 38.460 0.015 0.000 1.207 107 Y HN 0.155 nan 8.280 nan 0.000 0.452 108 L N 3.808 125.122 121.223 0.151 0.000 2.326 108 L HA 0.486 4.826 4.340 0.000 0.000 0.278 108 L C -0.183 176.766 176.870 0.132 0.000 1.092 108 L CA -0.064 54.840 54.840 0.108 0.000 0.810 108 L CB 0.998 43.098 42.059 0.068 0.000 1.153 108 L HN 0.869 nan 8.230 nan 0.000 0.439 109 T N 1.372 115.985 114.554 0.099 0.000 2.900 109 T HA 0.501 4.851 4.350 0.000 0.000 0.295 109 T C -0.759 173.985 174.700 0.074 0.000 1.044 109 T CA -1.004 61.155 62.100 0.099 0.000 0.995 109 T CB 2.021 70.945 68.868 0.093 0.000 1.072 109 T HN 0.524 nan 8.240 nan 0.000 0.473 110 K N 2.598 123.049 120.400 0.085 0.000 2.483 110 K HA 0.422 4.742 4.320 0.000 0.000 0.256 110 K C -0.638 176.009 176.600 0.079 0.000 0.961 110 K CA -0.964 55.361 56.287 0.064 0.000 0.873 110 K CB 1.378 33.914 32.500 0.060 0.000 1.107 110 K HN 0.497 nan 8.250 nan 0.000 0.432 111 I N 5.249 125.844 120.570 0.042 0.000 2.421 111 I HA 0.002 4.172 4.170 0.000 0.000 0.291 111 I C 1.264 177.410 176.117 0.049 0.000 1.089 111 I CA 0.157 61.484 61.300 0.045 0.000 1.354 111 I CB 0.003 37.959 38.000 -0.074 0.000 1.413 111 I HN 0.677 nan 8.210 nan 0.000 0.513 112 L N 5.759 127.037 121.223 0.091 0.000 2.307 112 L HA 0.091 4.431 4.340 0.000 0.000 0.211 112 L C 0.805 177.729 176.870 0.089 0.000 1.099 112 L CA 0.658 55.542 54.840 0.072 0.000 0.816 112 L CB -0.070 42.032 42.059 0.073 0.000 0.952 112 L HN 0.611 nan 8.230 nan 0.000 0.455 113 H N -0.713 118.320 119.070 -0.063 0.000 3.129 113 H HA 0.287 4.843 4.556 0.000 0.000 0.342 113 H C -1.814 173.411 175.328 -0.171 0.000 1.092 113 H CA -0.469 55.467 56.048 -0.187 0.000 1.310 113 H CB 2.171 31.721 29.762 -0.353 0.000 1.932 113 H HN -0.307 nan 8.280 nan 0.000 0.507 114 V N 6.084 125.622 119.914 -0.626 0.000 2.398 114 V HA 0.258 4.378 4.120 0.000 0.000 0.286 114 V C -0.091 175.630 176.094 -0.622 0.000 1.026 114 V CA -0.485 61.620 62.300 -0.325 0.000 0.868 114 V CB 0.795 32.567 31.823 -0.085 0.000 0.982 114 V HN 0.442 nan 8.190 nan 0.000 0.443 115 F N 4.939 124.801 119.950 -0.147 0.000 2.427 115 F HA 0.417 4.944 4.527 -0.000 0.000 0.352 115 F C 0.968 176.732 175.800 -0.060 0.000 1.100 115 F CA -0.046 57.884 58.000 -0.116 0.000 1.191 115 F CB 0.523 39.541 39.000 0.029 0.000 1.128 115 F HN 0.617 nan 8.300 nan 0.000 0.533 116 H N 1.701 120.848 119.070 0.129 0.000 3.108 116 H HA 0.562 5.118 4.556 0.000 0.000 0.301 116 H C 0.081 175.461 175.328 0.087 0.000 1.139 116 H CA -0.509 55.583 56.048 0.072 0.000 1.552 116 H CB 0.756 30.509 29.762 -0.014 0.000 1.663 116 H HN 0.754 nan 8.280 nan 0.000 0.517 117 G N 1.931 110.826 108.800 0.159 0.000 4.386 117 G HA2 -0.079 3.881 3.960 0.000 0.000 0.183 117 G HA3 -0.079 3.881 3.960 0.000 0.000 0.183 117 G C 0.704 175.653 174.900 0.083 0.000 1.226 117 G CA 0.025 45.193 45.100 0.114 0.000 0.926 117 G HN 0.381 nan 8.290 nan 0.000 0.306 118 L N 0.587 121.858 121.223 0.079 0.000 2.115 118 L HA 0.391 4.731 4.340 0.000 0.000 0.200 118 L C 0.800 177.671 176.870 0.002 0.000 1.094 118 L CA 0.969 55.828 54.840 0.032 0.000 0.769 118 L CB -0.332 41.735 42.059 0.014 0.000 0.931 118 L HN 0.359 nan 8.230 nan 0.000 0.455 119 L N -2.955 118.244 121.223 -0.039 0.000 2.333 119 L HA 0.647 4.987 4.340 0.000 0.000 0.263 119 L C -2.775 174.073 176.870 -0.038 0.000 1.014 119 L CA -2.257 52.534 54.840 -0.081 0.000 0.820 119 L CB -0.339 41.608 42.059 -0.188 0.000 1.352 119 L HN -0.197 nan 8.230 nan 0.000 0.421 120 P HA 0.698 nan 4.420 nan 0.000 0.290 120 P C -0.170 177.127 177.300 -0.006 0.000 1.276 120 P CA 0.015 63.132 63.100 0.030 0.000 0.808 120 P CB 1.684 33.396 31.700 0.020 0.000 0.966 121 G N 1.727 110.604 108.800 0.128 0.000 2.350 121 G HA2 0.436 4.397 3.960 0.000 0.000 0.276 121 G HA3 0.436 4.397 3.960 0.000 0.000 0.276 121 G C -1.834 173.323 174.900 0.429 0.000 1.313 121 G CA -0.677 44.479 45.100 0.093 0.000 0.903 121 G HN 0.566 nan 8.290 nan 0.000 0.490 122 F N -2.228 117.924 119.950 0.336 0.000 2.741 122 F HA 0.813 5.340 4.527 0.000 0.000 0.311 122 F C -1.499 174.503 175.800 0.337 0.000 1.149 122 F CA -1.419 56.775 58.000 0.322 0.000 0.930 122 F CB 1.584 40.657 39.000 0.121 0.000 1.312 122 F HN 0.695 nan 8.300 nan 0.000 0.450 123 L N 2.823 124.331 121.223 0.476 0.000 2.272 123 L HA 0.826 5.166 4.340 0.000 0.000 0.289 123 L C -1.279 175.806 176.870 0.357 0.000 1.032 123 L CA -0.721 54.330 54.840 0.352 0.000 0.810 123 L CB 1.363 43.567 42.059 0.242 0.000 1.205 123 L HN 0.771 nan 8.230 nan 0.000 0.422 124 V N 5.761 125.884 119.914 0.349 0.000 2.604 124 V HA 0.552 4.672 4.120 0.000 0.000 0.305 124 V C -0.808 175.446 176.094 0.266 0.000 1.043 124 V CA -0.751 61.748 62.300 0.332 0.000 0.888 124 V CB 1.995 34.075 31.823 0.428 0.000 0.995 124 V HN 0.877 nan 8.190 nan 0.000 0.429 125 K N 7.729 128.247 120.400 0.198 0.000 2.265 125 K HA 0.811 5.131 4.320 0.000 0.000 0.267 125 K C -0.593 176.121 176.600 0.190 0.000 0.994 125 K CA -0.534 55.851 56.287 0.164 0.000 0.860 125 K CB 1.071 33.630 32.500 0.098 0.000 1.099 125 K HN 0.876 nan 8.250 nan 0.000 0.448 126 M N 0.005 119.753 119.600 0.247 0.000 3.084 126 M HA 0.309 4.789 4.480 0.000 0.000 0.273 126 M C -1.035 175.421 176.300 0.259 0.000 1.242 126 M CA -1.015 54.421 55.300 0.227 0.000 0.819 126 M CB 1.316 34.029 32.600 0.189 0.000 1.625 126 M HN 0.312 nan 8.290 nan 0.000 0.493 127 S N -0.137 115.691 115.700 0.213 0.000 2.564 127 S HA 0.452 4.922 4.470 0.000 0.000 0.278 127 S C 1.147 175.811 174.600 0.107 0.000 1.333 127 S CA 0.355 58.672 58.200 0.195 0.000 1.048 127 S CB 0.869 64.233 63.200 0.273 0.000 0.900 127 S HN 0.893 nan 8.310 nan 0.000 0.505 128 G N 2.815 111.689 108.800 0.124 0.000 2.559 128 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 128 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 128 G C 0.852 175.666 174.900 -0.143 0.000 1.126 128 G CA 0.378 45.467 45.100 -0.018 0.000 0.778 128 G HN 0.779 nan 8.290 nan 0.000 0.543 129 D N 0.646 120.996 120.400 -0.083 0.000 2.228 129 D HA -0.085 4.555 4.640 0.000 0.000 0.203 129 D C 2.171 178.303 176.300 -0.280 0.000 0.988 129 D CA 0.608 54.523 54.000 -0.143 0.000 0.864 129 D CB -0.069 40.694 40.800 -0.062 0.000 0.928 129 D HN 0.347 nan 8.370 nan 0.000 0.469 130 L N 0.138 121.162 121.223 -0.332 0.000 2.629 130 L HA 0.143 4.483 4.340 0.000 0.000 0.230 130 L C 1.902 178.601 176.870 -0.285 0.000 1.151 130 L CA -0.159 54.475 54.840 -0.342 0.000 0.924 130 L CB 0.045 41.910 42.059 -0.325 0.000 1.137 130 L HN -0.002 nan 8.230 nan 0.000 0.457 131 L N -0.410 120.612 121.223 -0.336 0.000 2.056 131 L HA -0.159 4.181 4.340 0.000 0.000 0.207 131 L C 2.482 179.210 176.870 -0.236 0.000 1.078 131 L CA 1.256 55.875 54.840 -0.369 0.000 0.749 131 L CB -0.243 41.473 42.059 -0.572 0.000 0.901 131 L HN 0.321 nan 8.230 nan 0.000 0.433 132 E N 0.057 120.136 120.200 -0.202 0.000 2.085 132 E HA -0.268 4.082 4.350 0.000 0.000 0.194 132 E C 2.083 178.621 176.600 -0.104 0.000 0.994 132 E CA 1.552 57.872 56.400 -0.133 0.000 0.801 132 E CB -0.209 29.423 29.700 -0.115 0.000 0.743 132 E HN 0.312 nan 8.360 nan 0.000 0.453 133 L N 0.727 121.878 121.223 -0.120 0.000 2.017 133 L HA -0.091 4.249 4.340 0.000 0.000 0.208 133 L C 2.194 179.027 176.870 -0.061 0.000 1.073 133 L CA 2.389 57.175 54.840 -0.090 0.000 0.745 133 L CB -1.071 40.921 42.059 -0.112 0.000 0.894 133 L HN -0.024 nan 8.230 nan 0.000 0.432 134 A N -0.144 122.632 122.820 -0.074 0.000 1.933 134 A HA -0.098 4.222 4.320 0.000 0.000 0.218 134 A C 2.323 179.897 177.584 -0.016 0.000 1.175 134 A CA 1.852 53.873 52.037 -0.028 0.000 0.628 134 A CB -1.009 17.961 19.000 -0.050 0.000 0.814 134 A HN 0.561 nan 8.150 nan 0.000 0.444 135 L N -1.238 119.964 121.223 -0.035 0.000 2.191 135 L HA -0.146 4.194 4.340 0.000 0.000 0.212 135 L C 2.042 178.911 176.870 -0.001 0.000 1.103 135 L CA 1.394 56.232 54.840 -0.005 0.000 0.769 135 L CB -0.222 41.833 42.059 -0.007 0.000 0.908 135 L HN 0.299 nan 8.230 nan 0.000 0.438 136 K N -0.460 119.931 120.400 -0.015 0.000 2.404 136 K HA 0.197 4.517 4.320 0.000 0.000 0.194 136 K C 0.274 176.865 176.600 -0.014 0.000 1.023 136 K CA -0.185 56.093 56.287 -0.015 0.000 1.094 136 K CB 0.267 32.753 32.500 -0.023 0.000 0.841 136 K HN 0.163 nan 8.250 nan 0.000 0.523 137 L N 2.661 123.883 121.223 -0.001 0.000 2.452 137 L HA 0.147 4.487 4.340 0.000 0.000 0.267 137 L C -1.932 174.922 176.870 -0.026 0.000 1.188 137 L CA -1.940 52.904 54.840 0.006 0.000 0.821 137 L CB 0.052 42.148 42.059 0.061 0.000 1.102 137 L HN -0.030 nan 8.230 nan 0.000 0.470 138 P HA 0.078 nan 4.420 nan 0.000 0.275 138 P C -0.466 176.695 177.300 -0.232 0.000 1.228 138 P CA 0.116 63.059 63.100 -0.261 0.000 0.786 138 P CB 0.584 32.023 31.700 -0.436 0.000 0.927 139 H N -2.796 116.299 119.070 0.042 0.000 3.641 139 H HA -0.116 4.440 4.556 0.000 0.000 0.193 139 H C -0.060 175.282 175.328 0.023 0.000 1.013 139 H CA 0.392 56.464 56.048 0.040 0.000 1.212 139 H CB -2.354 27.440 29.762 0.054 0.000 1.089 139 H HN 0.176 nan 8.280 nan 0.000 0.339 140 V N 2.644 122.611 119.914 0.088 0.000 2.521 140 V HA 0.008 4.128 4.120 0.000 0.000 0.286 140 V C 1.561 177.681 176.094 0.043 0.000 1.034 140 V CA 1.002 63.322 62.300 0.035 0.000 1.045 140 V CB 1.722 33.556 31.823 0.019 0.000 0.974 140 V HN 0.251 nan 8.190 nan 0.000 0.480 141 D N 3.023 123.429 120.400 0.010 0.000 2.290 141 D HA 0.090 4.730 4.640 0.000 0.000 0.224 141 D C 0.005 176.451 176.300 0.243 0.000 0.967 141 D CA 1.108 55.174 54.000 0.110 0.000 0.893 141 D CB 0.467 41.334 40.800 0.111 0.000 1.037 141 D HN 0.643 nan 8.370 nan 0.000 0.477 142 Y N -1.895 118.427 120.300 0.036 0.000 2.656 142 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 142 Y C -1.410 174.532 175.900 0.070 0.000 1.179 142 Y CA -1.464 56.690 58.100 0.090 0.000 1.050 142 Y CB 0.740 39.284 38.460 0.140 0.000 1.308 142 Y HN -0.256 nan 8.280 nan 0.000 0.456 143 I N 1.750 122.488 120.570 0.280 0.000 2.465 143 I HA 0.427 4.597 4.170 0.000 0.000 0.291 143 I C -0.968 175.324 176.117 0.291 0.000 1.014 143 I CA -0.717 60.705 61.300 0.203 0.000 1.093 143 I CB 2.186 40.324 38.000 0.230 0.000 1.267 143 I HN 0.743 nan 8.210 nan 0.000 0.431 144 E N 5.735 126.061 120.200 0.209 0.000 2.187 144 E HA 0.235 4.585 4.350 0.000 0.000 0.268 144 E C -0.896 175.820 176.600 0.193 0.000 0.896 144 E CA -0.651 55.822 56.400 0.122 0.000 0.766 144 E CB 1.717 31.488 29.700 0.117 0.000 1.142 144 E HN 0.564 nan 8.360 nan 0.000 0.408 145 E N 3.627 123.910 120.200 0.137 0.000 2.344 145 E HA -0.014 4.336 4.350 0.000 0.000 0.270 145 E C -0.481 176.137 176.600 0.030 0.000 1.021 145 E CA -0.508 56.007 56.400 0.191 0.000 0.887 145 E CB 0.764 30.638 29.700 0.291 0.000 0.997 145 E HN 0.469 nan 8.360 nan 0.000 0.429 146 D N 1.606 121.974 120.400 -0.054 0.000 2.364 146 D HA 0.063 4.703 4.640 0.000 0.000 0.236 146 D C -0.774 175.521 176.300 -0.008 0.000 1.221 146 D CA 0.504 54.483 54.000 -0.035 0.000 0.891 146 D CB 0.741 41.501 40.800 -0.066 0.000 1.190 146 D HN 0.437 nan 8.370 nan 0.000 0.449 147 S N -0.439 115.259 115.700 -0.003 0.000 2.615 147 S HA 0.522 4.992 4.470 0.000 0.000 0.269 147 S C -0.975 173.596 174.600 -0.048 0.000 1.161 147 S CA -1.003 57.217 58.200 0.034 0.000 0.817 147 S CB 0.989 64.251 63.200 0.103 0.000 1.131 147 S HN 0.215 nan 8.310 nan 0.000 0.467 148 S N 0.582 116.238 115.700 -0.074 0.000 2.586 148 S HA 0.736 5.206 4.470 0.000 0.000 0.274 148 S C 0.045 174.287 174.600 -0.597 0.000 1.281 148 S CA -0.323 57.639 58.200 -0.397 0.000 1.035 148 S CB 1.042 63.938 63.200 -0.508 0.000 0.962 148 S HN 1.432 nan 8.310 nan 0.000 0.512 149 V N 0.243 119.687 119.914 -0.783 0.000 2.864 149 V HA 0.859 4.979 4.120 0.000 0.000 0.314 149 V C -1.376 174.126 176.094 -0.986 0.000 1.073 149 V CA -0.923 60.980 62.300 -0.662 0.000 0.956 149 V CB 1.224 32.862 31.823 -0.308 0.000 1.023 149 V HN 0.697 nan 8.190 nan 0.000 0.435 150 F N 1.107 120.880 119.950 -0.296 0.000 2.576 150 F HA 0.841 5.368 4.527 -0.000 0.000 0.313 150 F C 0.666 176.375 175.800 -0.152 0.000 1.078 150 F CA -0.478 57.377 58.000 -0.242 0.000 0.921 150 F CB 1.998 40.805 39.000 -0.321 0.000 1.232 150 F HN 0.925 nan 8.300 nan 0.000 0.459 151 A N 2.668 125.527 122.820 0.064 0.000 2.540 151 A HA 0.412 4.732 4.320 0.000 0.000 0.239 151 A C -0.097 177.511 177.584 0.041 0.000 1.061 151 A CA -0.167 51.888 52.037 0.030 0.000 0.758 151 A CB 0.154 19.166 19.000 0.020 0.000 0.991 151 A HN 0.649 nan 8.150 nan 0.000 0.502 152 Q N 0.000 119.813 119.800 0.022 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 152 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 152 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481