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 2pmw_1_A DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.737 174.700 0.062 0.000 1.109 61 T CA 0.000 62.124 62.100 0.040 0.000 1.349 61 T CB 0.000 68.885 68.868 0.028 0.000 0.612 62 A N 3.287 126.148 122.820 0.067 0.000 2.371 62 A HA 0.756 5.075 4.320 -0.001 0.000 0.257 62 A C 0.769 178.421 177.584 0.114 0.000 1.089 62 A CA 0.175 52.277 52.037 0.108 0.000 0.794 62 A CB 0.177 19.231 19.000 0.091 0.000 1.029 62 A HN 1.193 nan 8.150 nan 0.000 0.488 63 T N -1.208 113.452 114.554 0.178 0.000 2.930 63 T HA 0.671 5.020 4.350 -0.001 0.000 0.290 63 T C -0.716 174.074 174.700 0.149 0.000 1.052 63 T CA -0.506 61.660 62.100 0.109 0.000 1.017 63 T CB 1.245 70.144 68.868 0.052 0.000 1.137 63 T HN 0.773 nan 8.240 nan 0.000 0.511 64 F N 1.563 121.376 119.950 -0.228 0.000 2.480 64 F HA 0.635 5.161 4.527 -0.000 0.000 0.329 64 F C -0.678 174.856 175.800 -0.443 0.000 1.091 64 F CA -1.010 56.888 58.000 -0.170 0.000 0.972 64 F CB 1.339 40.283 39.000 -0.093 0.000 1.150 64 F HN 0.708 nan 8.300 nan 0.000 0.467 65 H N 5.207 123.854 119.070 -0.706 0.000 2.865 65 H HA 0.505 5.061 4.556 -0.001 0.000 0.362 65 H C -0.932 173.959 175.328 -0.728 0.000 1.114 65 H CA -0.880 54.802 56.048 -0.610 0.000 1.208 65 H CB 2.453 32.070 29.762 -0.241 0.000 1.727 65 H HN 0.754 nan 8.280 nan 0.000 0.534 66 R N 0.589 120.839 120.500 -0.416 0.000 2.799 66 R HA 0.481 4.820 4.340 -0.001 0.000 0.270 66 R C -0.745 175.521 176.300 -0.056 0.000 1.010 66 R CA -0.738 55.252 56.100 -0.183 0.000 0.916 66 R CB 1.057 31.274 30.300 -0.140 0.000 1.228 66 R HN 0.503 nan 8.270 nan 0.000 0.469 67 C N 1.300 120.610 119.300 0.017 0.000 2.634 67 C HA 0.304 4.763 4.460 -0.001 0.000 0.418 67 C C 1.896 176.902 174.990 0.027 0.000 1.373 67 C CA 0.530 59.583 59.018 0.057 0.000 1.756 67 C CB -0.360 27.464 27.740 0.139 0.000 2.589 67 C HN 0.880 nan 8.230 nan 0.000 0.602 68 A N 5.357 128.183 122.820 0.009 0.000 2.119 68 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 68 A C 1.116 178.659 177.584 -0.070 0.000 1.152 68 A CA 0.989 53.009 52.037 -0.027 0.000 0.708 68 A CB -0.141 18.840 19.000 -0.032 0.000 0.805 68 A HN 0.845 nan 8.150 nan 0.000 0.460 69 K N 1.150 121.497 120.400 -0.087 0.000 2.219 69 K HA 0.115 4.435 4.320 -0.001 0.000 0.280 69 K C -0.376 176.138 176.600 -0.142 0.000 1.104 69 K CA -0.008 56.124 56.287 -0.257 0.000 0.925 69 K CB 0.985 33.124 32.500 -0.602 0.000 1.261 69 K HN 0.339 nan 8.250 nan 0.000 0.445 70 D N 3.381 123.712 120.400 -0.115 0.000 2.104 70 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 70 D C -0.748 175.563 176.300 0.018 0.000 0.994 70 D CA 1.360 55.344 54.000 -0.028 0.000 0.830 70 D CB -0.102 40.680 40.800 -0.030 0.000 0.959 70 D HN 0.358 nan 8.370 nan 0.000 0.452 71 P HA -0.109 nan 4.420 nan 0.000 0.225 71 P C 0.443 177.942 177.300 0.332 0.000 1.148 71 P CA 0.849 64.003 63.100 0.090 0.000 0.779 71 P CB -0.130 31.587 31.700 0.029 0.000 0.780 72 W N 0.468 121.823 121.300 0.093 0.000 3.290 72 W HA 0.221 4.880 4.660 -0.002 0.000 0.287 72 W C 0.960 177.525 176.519 0.076 0.000 1.288 72 W CA -0.724 56.706 57.345 0.141 0.000 1.725 72 W CB -0.827 28.743 29.460 0.183 0.000 1.103 72 W HN -0.092 nan 8.180 nan 0.000 0.670 73 R N 1.191 121.841 120.500 0.250 0.000 2.543 73 R HA 0.293 4.632 4.340 -0.001 0.000 0.277 73 R C -0.088 176.272 176.300 0.099 0.000 1.074 73 R CA 0.021 56.208 56.100 0.144 0.000 1.076 73 R CB 0.553 30.918 30.300 0.109 0.000 0.993 73 R HN -0.132 nan 8.270 nan 0.000 0.459 74 L N 4.991 126.241 121.223 0.044 0.000 2.581 74 L HA 0.312 4.651 4.340 -0.001 0.000 0.241 74 L C -2.057 174.778 176.870 -0.058 0.000 1.265 74 L CA -2.015 52.825 54.840 -0.001 0.000 0.954 74 L CB 1.159 43.202 42.059 -0.026 0.000 1.269 74 L HN 0.363 nan 8.230 nan 0.000 0.475 75 P HA 0.138 nan 4.420 nan 0.000 0.269 75 P C 0.894 178.139 177.300 -0.091 0.000 1.215 75 P CA 0.679 63.749 63.100 -0.051 0.000 0.780 75 P CB 1.348 33.089 31.700 0.068 0.000 0.898 76 G N 0.353 109.067 108.800 -0.145 0.000 2.213 76 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.236 76 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.236 76 G C 0.004 174.829 174.900 -0.126 0.000 0.991 76 G CA 0.167 45.249 45.100 -0.030 0.000 0.629 76 G HN 0.751 nan 8.290 nan 0.000 0.517 77 T N 0.257 114.566 114.554 -0.409 0.000 2.886 77 T HA 0.665 5.014 4.350 -0.001 0.000 0.292 77 T C -1.361 173.005 174.700 -0.557 0.000 1.012 77 T CA -0.311 61.619 62.100 -0.284 0.000 0.982 77 T CB 1.903 70.705 68.868 -0.110 0.000 1.018 77 T HN 0.295 nan 8.240 nan 0.000 0.451 78 Y N 0.425 120.794 120.300 0.116 0.000 2.477 78 Y HA 0.561 5.111 4.550 -0.001 0.000 0.347 78 Y C -0.329 175.635 175.900 0.106 0.000 0.981 78 Y CA -1.224 56.952 58.100 0.126 0.000 1.033 78 Y CB 1.687 40.214 38.460 0.113 0.000 1.245 78 Y HN 0.314 nan 8.280 nan 0.000 0.455 79 V N 4.238 124.291 119.914 0.231 0.000 2.364 79 V HA 0.311 4.431 4.120 -0.001 0.000 0.272 79 V C -0.458 175.637 176.094 0.000 0.000 1.036 79 V CA -0.797 61.581 62.300 0.130 0.000 0.880 79 V CB 0.995 32.868 31.823 0.083 0.000 0.991 79 V HN 0.531 nan 8.190 nan 0.000 0.460 80 V N 6.384 126.168 119.914 -0.216 0.000 2.333 80 V HA 0.346 4.466 4.120 -0.001 0.000 0.274 80 V C 0.042 175.869 176.094 -0.445 0.000 1.028 80 V CA -0.482 61.565 62.300 -0.422 0.000 0.851 80 V CB 1.497 32.781 31.823 -0.898 0.000 1.000 80 V HN 0.595 nan 8.190 nan 0.000 0.456 81 V N 6.987 126.634 119.914 -0.444 0.000 2.370 81 V HA 0.448 4.568 4.120 -0.001 0.000 0.279 81 V C 0.153 176.022 176.094 -0.374 0.000 1.029 81 V CA -0.391 61.599 62.300 -0.516 0.000 0.870 81 V CB 1.443 32.652 31.823 -1.024 0.000 0.984 81 V HN 0.631 nan 8.190 nan 0.000 0.451 82 L N 3.598 124.705 121.223 -0.193 0.000 2.387 82 L HA 0.534 4.874 4.340 -0.001 0.000 0.266 82 L C 0.525 177.372 176.870 -0.038 0.000 1.059 82 L CA -1.023 53.782 54.840 -0.058 0.000 0.801 82 L CB 0.943 43.023 42.059 0.035 0.000 1.223 82 L HN 0.508 nan 8.230 nan 0.000 0.456 83 K N 0.692 121.112 120.400 0.033 0.000 2.414 83 K HA -0.029 4.290 4.320 -0.001 0.000 0.272 83 K C 0.921 177.538 176.600 0.028 0.000 0.993 83 K CA -0.020 56.294 56.287 0.046 0.000 0.964 83 K CB 0.636 33.188 32.500 0.086 0.000 0.925 83 K HN 0.506 nan 8.250 nan 0.000 0.487 84 E N 1.965 122.184 120.200 0.031 0.000 2.113 84 E HA -0.318 4.032 4.350 -0.001 0.000 0.210 84 E C 1.765 178.377 176.600 0.021 0.000 1.040 84 E CA 1.978 58.392 56.400 0.023 0.000 0.847 84 E CB 0.066 29.783 29.700 0.029 0.000 0.755 84 E HN 0.657 nan 8.360 nan 0.000 0.459 85 E N 1.088 121.304 120.200 0.027 0.000 2.268 85 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 85 E C 0.311 176.920 176.600 0.014 0.000 0.995 85 E CA 0.691 57.107 56.400 0.026 0.000 0.836 85 E CB -0.431 29.288 29.700 0.032 0.000 0.763 85 E HN -0.030 nan 8.360 nan 0.000 0.491 86 T N 2.744 117.292 114.554 -0.011 0.000 2.905 86 T HA -0.080 4.269 4.350 -0.001 0.000 0.299 86 T C 0.089 174.782 174.700 -0.012 0.000 1.024 86 T CA 0.160 62.219 62.100 -0.068 0.000 1.151 86 T CB 0.240 69.059 68.868 -0.082 0.000 0.987 86 T HN 0.241 nan 8.240 nan 0.000 0.535 87 H N 2.826 121.832 119.070 -0.106 0.000 2.505 87 H HA 0.154 4.709 4.556 -0.001 0.000 0.351 87 H C 1.032 176.331 175.328 -0.049 0.000 1.151 87 H CA -1.006 55.005 56.048 -0.061 0.000 1.339 87 H CB 0.968 30.692 29.762 -0.064 0.000 1.483 87 H HN 0.495 nan 8.280 nan 0.000 0.558 88 L N 3.395 124.282 121.223 -0.561 0.000 2.089 88 L HA -0.217 4.122 4.340 -0.001 0.000 0.213 88 L C 2.161 179.001 176.870 -0.050 0.000 1.079 88 L CA 1.895 56.557 54.840 -0.296 0.000 0.758 88 L CB -0.884 40.898 42.059 -0.462 0.000 0.891 88 L HN 0.555 nan 8.230 nan 0.000 0.433 89 S N -0.965 114.872 115.700 0.229 0.000 2.382 89 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 89 S C 1.802 176.455 174.600 0.088 0.000 1.027 89 S CA 1.479 59.780 58.200 0.169 0.000 0.991 89 S CB -0.203 63.109 63.200 0.187 0.000 0.823 89 S HN 0.636 nan 8.310 nan 0.000 0.469 90 Q N 0.618 120.473 119.800 0.092 0.000 2.083 90 Q HA -0.000 4.339 4.340 -0.001 0.000 0.198 90 Q C 2.405 178.441 176.000 0.060 0.000 0.969 90 Q CA 1.333 57.150 55.803 0.022 0.000 0.838 90 Q CB -0.252 28.386 28.738 -0.167 0.000 0.900 90 Q HN 0.381 nan 8.270 nan 0.000 0.436 91 S N 1.375 117.111 115.700 0.061 0.000 2.374 91 S HA -0.209 4.260 4.470 -0.001 0.000 0.227 91 S C 1.733 176.380 174.600 0.078 0.000 1.037 91 S CA 1.502 59.788 58.200 0.143 0.000 1.024 91 S CB -0.207 63.086 63.200 0.155 0.000 0.861 91 S HN 0.384 nan 8.310 nan 0.000 0.456 92 E N 0.587 120.790 120.200 0.004 0.000 2.106 92 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 92 E C 2.366 178.914 176.600 -0.087 0.000 0.984 92 E CA 0.666 57.023 56.400 -0.073 0.000 0.806 92 E CB -0.072 29.590 29.700 -0.065 0.000 0.750 92 E HN 0.398 nan 8.360 nan 0.000 0.458 93 R N 0.129 120.616 120.500 -0.023 0.000 2.115 93 R HA -0.022 4.317 4.340 -0.001 0.000 0.226 93 R C 2.341 178.637 176.300 -0.007 0.000 1.100 93 R CA 1.376 57.469 56.100 -0.011 0.000 0.980 93 R CB -0.181 30.136 30.300 0.028 0.000 0.875 93 R HN 0.074 nan 8.270 nan 0.000 0.445 94 T N 0.961 115.543 114.554 0.046 0.000 2.746 94 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 94 T C 1.955 176.610 174.700 -0.076 0.000 1.039 94 T CA 1.451 63.606 62.100 0.092 0.000 1.142 94 T CB -0.184 68.855 68.868 0.284 0.000 0.866 94 T HN 0.361 nan 8.240 nan 0.000 0.444 95 A N 1.710 124.288 122.820 -0.404 0.000 1.898 95 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 95 A C 2.386 179.753 177.584 -0.362 0.000 1.181 95 A CA 1.189 52.715 52.037 -0.851 0.000 0.620 95 A CB -0.437 17.837 19.000 -1.210 0.000 0.819 95 A HN 0.388 nan 8.150 nan 0.000 0.442 96 R N -0.965 119.402 120.500 -0.222 0.000 2.096 96 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 96 R C 2.479 178.734 176.300 -0.074 0.000 1.127 96 R CA 1.494 57.521 56.100 -0.122 0.000 0.968 96 R CB -0.280 29.969 30.300 -0.085 0.000 0.861 96 R HN 0.593 nan 8.270 nan 0.000 0.440 97 R N 0.890 121.357 120.500 -0.055 0.000 2.115 97 R HA -0.130 4.210 4.340 -0.001 0.000 0.230 97 R C 2.158 178.451 176.300 -0.011 0.000 1.111 97 R CA 1.040 57.129 56.100 -0.019 0.000 0.976 97 R CB -0.195 30.107 30.300 0.004 0.000 0.870 97 R HN 0.128 nan 8.270 nan 0.000 0.445 98 L N 1.102 122.316 121.223 -0.016 0.000 2.027 98 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 98 L C 2.046 178.916 176.870 0.001 0.000 1.074 98 L CA 1.765 56.612 54.840 0.012 0.000 0.745 98 L CB -0.510 41.588 42.059 0.065 0.000 0.898 98 L HN 0.237 nan 8.230 nan 0.000 0.433 99 Q N -0.449 119.337 119.800 -0.023 0.000 2.096 99 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 99 Q C 2.206 178.211 176.000 0.008 0.000 0.982 99 Q CA 1.772 57.571 55.803 -0.007 0.000 0.850 99 Q CB -0.375 28.345 28.738 -0.030 0.000 0.901 99 Q HN 0.717 nan 8.270 nan 0.000 0.422 100 A N 1.177 123.996 122.820 -0.003 0.000 1.855 100 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 100 A C 2.011 179.606 177.584 0.017 0.000 1.191 100 A CA 1.330 53.370 52.037 0.005 0.000 0.613 100 A CB -0.529 18.468 19.000 -0.004 0.000 0.829 100 A HN 0.332 nan 8.150 nan 0.000 0.442 101 Q N -0.555 119.254 119.800 0.014 0.000 2.135 101 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 101 Q C 2.385 178.409 176.000 0.040 0.000 0.981 101 Q CA 1.393 57.208 55.803 0.020 0.000 0.856 101 Q CB -0.413 28.329 28.738 0.008 0.000 0.902 101 Q HN 0.684 nan 8.270 nan 0.000 0.425 102 A N 1.161 124.006 122.820 0.042 0.000 1.933 102 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 102 A C 2.304 179.979 177.584 0.151 0.000 1.175 102 A CA 1.557 53.645 52.037 0.086 0.000 0.628 102 A CB -0.656 18.381 19.000 0.061 0.000 0.814 102 A HN 0.395 nan 8.150 nan 0.000 0.444 103 A N -0.275 122.598 122.820 0.089 0.000 1.930 103 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 103 A C 2.169 179.787 177.584 0.057 0.000 1.175 103 A CA 1.260 53.338 52.037 0.069 0.000 0.627 103 A CB -0.438 18.585 19.000 0.038 0.000 0.815 103 A HN 0.515 nan 8.150 nan 0.000 0.443 104 R N -0.797 119.734 120.500 0.052 0.000 2.241 104 R HA -0.026 4.314 4.340 -0.001 0.000 0.224 104 R C 1.407 177.738 176.300 0.052 0.000 1.101 104 R CA 1.110 57.234 56.100 0.039 0.000 0.995 104 R CB -0.125 30.194 30.300 0.031 0.000 0.870 104 R HN 0.444 nan 8.270 nan 0.000 0.463 105 R N -1.088 119.473 120.500 0.102 0.000 2.397 105 R HA 0.136 4.475 4.340 -0.001 0.000 0.241 105 R C 0.704 177.035 176.300 0.052 0.000 0.914 105 R CA 0.473 56.657 56.100 0.140 0.000 1.071 105 R CB 1.268 31.727 30.300 0.264 0.000 1.116 105 R HN 0.312 nan 8.270 nan 0.000 0.524 106 G N 0.150 108.948 108.800 -0.003 0.000 2.176 106 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.232 106 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.232 106 G C -0.412 174.350 174.900 -0.229 0.000 0.986 106 G CA -0.454 44.552 45.100 -0.158 0.000 0.643 106 G HN 0.250 nan 8.290 nan 0.000 0.522 107 Y N 0.651 120.955 120.300 0.006 0.000 2.328 107 Y HA 0.640 5.190 4.550 -0.001 0.000 0.337 107 Y C 1.214 177.122 175.900 0.014 0.000 1.008 107 Y CA -0.947 57.160 58.100 0.011 0.000 1.129 107 Y CB 1.030 39.496 38.460 0.012 0.000 1.185 107 Y HN 0.109 nan 8.280 nan 0.000 0.476 108 L N 3.947 125.260 121.223 0.150 0.000 2.426 108 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 108 L C 0.424 177.368 176.870 0.124 0.000 1.169 108 L CA -0.078 54.825 54.840 0.105 0.000 0.836 108 L CB 0.541 42.642 42.059 0.071 0.000 1.112 108 L HN 0.735 nan 8.230 nan 0.000 0.465 109 T N -0.031 114.576 114.554 0.089 0.000 2.896 109 T HA 0.546 4.895 4.350 -0.001 0.000 0.297 109 T C -0.846 173.891 174.700 0.062 0.000 1.108 109 T CA -1.048 61.102 62.100 0.084 0.000 1.004 109 T CB 2.499 71.412 68.868 0.076 0.000 1.159 109 T HN 0.542 nan 8.240 nan 0.000 0.499 110 K N 1.668 122.109 120.400 0.069 0.000 2.541 110 K HA 0.500 4.820 4.320 -0.001 0.000 0.250 110 K C -1.099 175.539 176.600 0.064 0.000 0.950 110 K CA -0.951 55.367 56.287 0.051 0.000 0.805 110 K CB 1.161 33.690 32.500 0.050 0.000 1.166 110 K HN 0.542 nan 8.250 nan 0.000 0.430 111 I N 7.047 127.635 120.570 0.030 0.000 2.308 111 I HA 0.055 4.225 4.170 -0.001 0.000 0.293 111 I C 1.010 177.150 176.117 0.039 0.000 1.078 111 I CA 0.126 61.445 61.300 0.032 0.000 1.292 111 I CB 0.577 38.536 38.000 -0.068 0.000 1.423 111 I HN 0.770 nan 8.210 nan 0.000 0.493 112 L N 5.721 126.993 121.223 0.082 0.000 2.446 112 L HA 0.072 4.411 4.340 -0.001 0.000 0.219 112 L C 0.254 177.178 176.870 0.090 0.000 1.116 112 L CA 0.388 55.269 54.840 0.069 0.000 0.844 112 L CB -0.161 41.941 42.059 0.071 0.000 0.970 112 L HN 0.667 nan 8.230 nan 0.000 0.457 113 H N -1.912 117.114 119.070 -0.074 0.000 3.120 113 H HA 0.341 4.897 4.556 -0.001 0.000 0.314 113 H C -1.648 173.550 175.328 -0.217 0.000 1.151 113 H CA -0.725 55.208 56.048 -0.192 0.000 1.404 113 H CB 1.064 30.625 29.762 -0.334 0.000 2.031 113 H HN -0.291 nan 8.280 nan 0.000 0.513 114 V N 5.437 124.951 119.914 -0.666 0.000 2.398 114 V HA 0.334 4.453 4.120 -0.001 0.000 0.286 114 V C -0.240 175.586 176.094 -0.446 0.000 1.026 114 V CA -0.498 61.611 62.300 -0.317 0.000 0.868 114 V CB 0.857 32.615 31.823 -0.108 0.000 0.982 114 V HN 0.570 nan 8.190 nan 0.000 0.443 115 F N 4.428 124.445 119.950 0.113 0.000 2.438 115 F HA 0.503 5.029 4.527 -0.001 0.000 0.356 115 F C 0.686 176.579 175.800 0.156 0.000 1.099 115 F CA -0.014 58.064 58.000 0.129 0.000 1.185 115 F CB 0.506 39.585 39.000 0.132 0.000 1.115 115 F HN 0.699 nan 8.300 nan 0.000 0.526 116 H N 0.183 119.355 119.070 0.169 0.000 2.877 116 H HA 0.714 5.269 4.556 -0.001 0.000 0.347 116 H C 0.245 175.623 175.328 0.084 0.000 1.042 116 H CA -0.778 55.317 56.048 0.077 0.000 1.276 116 H CB 1.800 31.551 29.762 -0.018 0.000 1.681 116 H HN 0.662 nan 8.280 nan 0.000 0.521 117 G N 1.537 110.410 108.800 0.120 0.000 3.514 117 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.197 117 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.197 117 G C 0.344 175.269 174.900 0.042 0.000 1.098 117 G CA 0.201 45.340 45.100 0.065 0.000 0.884 117 G HN 0.535 nan 8.290 nan 0.000 0.433 118 L N -0.466 120.780 121.223 0.039 0.000 2.600 118 L HA 0.665 5.005 4.340 -0.001 0.000 0.213 118 L C 0.325 177.190 176.870 -0.009 0.000 1.045 118 L CA 0.349 55.193 54.840 0.007 0.000 0.863 118 L CB 1.014 43.065 42.059 -0.012 0.000 1.189 118 L HN 0.182 nan 8.230 nan 0.000 0.484 119 L N 1.685 122.901 121.223 -0.012 0.000 2.528 119 L HA 0.485 4.825 4.340 -0.001 0.000 0.267 119 L C -2.701 174.166 176.870 -0.005 0.000 0.961 119 L CA -1.458 53.343 54.840 -0.065 0.000 0.866 119 L CB 2.393 44.336 42.059 -0.194 0.000 1.248 119 L HN -0.243 nan 8.230 nan 0.000 0.404 120 P HA 0.560 nan 4.420 nan 0.000 0.275 120 P C -0.198 177.145 177.300 0.071 0.000 1.227 120 P CA 0.298 63.441 63.100 0.072 0.000 0.781 120 P CB 1.725 33.444 31.700 0.031 0.000 0.906 121 G N 1.556 110.483 108.800 0.212 0.000 2.339 121 G HA2 0.390 4.349 3.960 -0.001 0.000 0.275 121 G HA3 0.390 4.349 3.960 -0.001 0.000 0.275 121 G C -1.703 173.486 174.900 0.481 0.000 1.323 121 G CA -0.622 44.589 45.100 0.185 0.000 0.927 121 G HN 0.577 nan 8.290 nan 0.000 0.486 122 F N -2.344 117.833 119.950 0.378 0.000 2.741 122 F HA 0.833 5.359 4.527 -0.001 0.000 0.313 122 F C -1.399 174.591 175.800 0.315 0.000 1.153 122 F CA -1.454 56.710 58.000 0.273 0.000 0.931 122 F CB 1.594 40.649 39.000 0.092 0.000 1.335 122 F HN 0.730 nan 8.300 nan 0.000 0.460 123 L N 2.610 124.071 121.223 0.396 0.000 2.287 123 L HA 0.821 5.161 4.340 -0.001 0.000 0.287 123 L C -1.374 175.691 176.870 0.323 0.000 1.022 123 L CA -0.756 54.273 54.840 0.314 0.000 0.814 123 L CB 1.375 43.553 42.059 0.199 0.000 1.217 123 L HN 0.764 nan 8.230 nan 0.000 0.420 124 V N 5.980 126.089 119.914 0.324 0.000 2.540 124 V HA 0.467 4.586 4.120 -0.001 0.000 0.302 124 V C -0.529 175.703 176.094 0.230 0.000 1.035 124 V CA -0.778 61.702 62.300 0.301 0.000 0.873 124 V CB 1.794 33.853 31.823 0.393 0.000 0.992 124 V HN 0.854 nan 8.190 nan 0.000 0.428 125 K N 8.445 128.943 120.400 0.164 0.000 2.284 125 K HA 0.648 4.968 4.320 -0.001 0.000 0.287 125 K C -0.538 176.155 176.600 0.155 0.000 1.081 125 K CA -0.347 56.020 56.287 0.134 0.000 0.910 125 K CB 0.494 33.046 32.500 0.087 0.000 1.088 125 K HN 0.871 nan 8.250 nan 0.000 0.478 126 M N 0.428 120.150 119.600 0.204 0.000 2.773 126 M HA 0.262 4.741 4.480 -0.001 0.000 0.270 126 M C -0.870 175.556 176.300 0.210 0.000 1.238 126 M CA -0.930 54.477 55.300 0.178 0.000 0.832 126 M CB 1.499 34.176 32.600 0.129 0.000 1.672 126 M HN 0.297 nan 8.290 nan 0.000 0.480 127 S N 0.113 115.893 115.700 0.134 0.000 2.562 127 S HA 0.385 4.854 4.470 -0.001 0.000 0.281 127 S C 1.184 175.797 174.600 0.021 0.000 1.333 127 S CA 0.441 58.710 58.200 0.114 0.000 1.052 127 S CB 0.788 64.064 63.200 0.127 0.000 0.884 127 S HN 0.937 nan 8.310 nan 0.000 0.506 128 G N 2.795 111.641 108.800 0.075 0.000 2.498 128 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.219 128 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.219 128 G C 0.850 175.608 174.900 -0.237 0.000 1.119 128 G CA 0.509 45.539 45.100 -0.117 0.000 0.766 128 G HN 0.805 nan 8.290 nan 0.000 0.552 129 D N 0.524 120.820 120.400 -0.172 0.000 2.271 129 D HA -0.086 4.553 4.640 -0.001 0.000 0.207 129 D C 2.162 178.265 176.300 -0.329 0.000 0.983 129 D CA 0.576 54.451 54.000 -0.207 0.000 0.878 129 D CB -0.067 40.644 40.800 -0.149 0.000 0.920 129 D HN 0.349 nan 8.370 nan 0.000 0.479 130 L N -0.029 120.946 121.223 -0.414 0.000 2.592 130 L HA 0.128 4.467 4.340 -0.001 0.000 0.227 130 L C 1.986 178.658 176.870 -0.330 0.000 1.127 130 L CA -0.127 54.474 54.840 -0.398 0.000 0.884 130 L CB 0.115 41.934 42.059 -0.399 0.000 1.065 130 L HN -0.003 nan 8.230 nan 0.000 0.457 131 L N -0.439 120.542 121.223 -0.404 0.000 2.056 131 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 131 L C 2.375 179.065 176.870 -0.300 0.000 1.078 131 L CA 1.276 55.839 54.840 -0.461 0.000 0.749 131 L CB -0.203 41.415 42.059 -0.735 0.000 0.901 131 L HN 0.297 nan 8.230 nan 0.000 0.433 132 E N -0.029 120.028 120.200 -0.238 0.000 2.038 132 E HA -0.299 4.051 4.350 -0.001 0.000 0.195 132 E C 2.086 178.616 176.600 -0.116 0.000 1.000 132 E CA 1.504 57.814 56.400 -0.150 0.000 0.803 132 E CB -0.229 29.402 29.700 -0.115 0.000 0.750 132 E HN 0.247 nan 8.360 nan 0.000 0.448 133 L N 0.954 122.103 121.223 -0.123 0.000 2.012 133 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 133 L C 2.226 179.053 176.870 -0.071 0.000 1.073 133 L CA 2.224 57.011 54.840 -0.088 0.000 0.748 133 L CB -0.593 41.408 42.059 -0.097 0.000 0.891 133 L HN 0.072 nan 8.230 nan 0.000 0.431 134 A N -0.763 121.999 122.820 -0.096 0.000 1.972 134 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 134 A C 2.225 179.787 177.584 -0.037 0.000 1.169 134 A CA 1.823 53.828 52.037 -0.053 0.000 0.635 134 A CB -0.922 18.025 19.000 -0.088 0.000 0.810 134 A HN 0.528 nan 8.150 nan 0.000 0.446 135 L N -1.320 119.866 121.223 -0.062 0.000 2.465 135 L HA -0.072 4.267 4.340 -0.001 0.000 0.224 135 L C 1.961 178.823 176.870 -0.014 0.000 1.145 135 L CA 1.008 55.830 54.840 -0.029 0.000 0.834 135 L CB -0.172 41.865 42.059 -0.037 0.000 0.944 135 L HN 0.337 nan 8.230 nan 0.000 0.451 136 K N -0.329 120.058 120.400 -0.022 0.000 2.374 136 K HA 0.201 4.520 4.320 -0.001 0.000 0.196 136 K C 0.456 177.046 176.600 -0.016 0.000 1.023 136 K CA -0.215 56.062 56.287 -0.018 0.000 1.103 136 K CB 0.399 32.885 32.500 -0.024 0.000 0.848 136 K HN 0.181 nan 8.250 nan 0.000 0.528 137 L N 3.481 124.704 121.223 -0.001 0.000 2.499 137 L HA 0.032 4.372 4.340 -0.001 0.000 0.281 137 L C -1.887 174.972 176.870 -0.018 0.000 1.234 137 L CA -1.542 53.306 54.840 0.013 0.000 0.839 137 L CB -0.174 41.928 42.059 0.072 0.000 1.104 137 L HN -0.037 nan 8.230 nan 0.000 0.500 138 P HA -0.011 nan 4.420 nan 0.000 0.268 138 P C -0.364 176.816 177.300 -0.200 0.000 1.205 138 P CA 0.287 63.224 63.100 -0.271 0.000 0.771 138 P CB 0.546 31.990 31.700 -0.427 0.000 0.858 139 H N -2.331 116.765 119.070 0.043 0.000 3.636 139 H HA -0.112 4.443 4.556 -0.001 0.000 0.179 139 H C -0.021 175.323 175.328 0.027 0.000 0.968 139 H CA 0.378 56.452 56.048 0.043 0.000 1.220 139 H CB -2.261 27.536 29.762 0.059 0.000 1.023 139 H HN 0.196 nan 8.280 nan 0.000 0.366 140 V N 2.767 122.739 119.914 0.097 0.000 2.572 140 V HA 0.003 4.123 4.120 -0.001 0.000 0.291 140 V C 1.581 177.700 176.094 0.041 0.000 1.039 140 V CA 1.066 63.391 62.300 0.042 0.000 1.055 140 V CB 1.748 33.586 31.823 0.025 0.000 0.969 140 V HN 0.265 nan 8.190 nan 0.000 0.482 141 D N 2.824 123.222 120.400 -0.004 0.000 2.414 141 D HA 0.097 4.737 4.640 -0.001 0.000 0.237 141 D C 0.014 176.438 176.300 0.206 0.000 0.975 141 D CA 1.094 55.140 54.000 0.076 0.000 0.917 141 D CB 0.541 41.363 40.800 0.036 0.000 1.061 141 D HN 0.658 nan 8.370 nan 0.000 0.480 142 Y N -1.893 118.444 120.300 0.063 0.000 2.713 142 Y HA 0.553 5.102 4.550 -0.001 0.000 0.335 142 Y C -1.466 174.501 175.900 0.113 0.000 1.222 142 Y CA -1.381 56.790 58.100 0.119 0.000 1.061 142 Y CB 0.798 39.367 38.460 0.181 0.000 1.314 142 Y HN -0.248 nan 8.280 nan 0.000 0.453 143 I N 1.741 122.544 120.570 0.388 0.000 2.498 143 I HA 0.431 4.600 4.170 -0.001 0.000 0.290 143 I C -1.102 175.334 176.117 0.532 0.000 1.032 143 I CA -0.697 60.792 61.300 0.317 0.000 1.073 143 I CB 2.230 40.368 38.000 0.230 0.000 1.251 143 I HN 0.762 nan 8.210 nan 0.000 0.426 144 E N 6.034 126.489 120.200 0.425 0.000 2.224 144 E HA 0.227 4.576 4.350 -0.001 0.000 0.265 144 E C -0.908 175.920 176.600 0.380 0.000 0.878 144 E CA -0.641 55.974 56.400 0.359 0.000 0.759 144 E CB 1.855 31.707 29.700 0.252 0.000 1.164 144 E HN 0.601 nan 8.360 nan 0.000 0.414 145 E N 3.834 124.273 120.200 0.398 0.000 2.360 145 E HA -0.021 4.328 4.350 -0.001 0.000 0.269 145 E C -0.473 176.159 176.600 0.053 0.000 1.022 145 E CA -0.456 56.086 56.400 0.236 0.000 0.887 145 E CB 0.759 30.637 29.700 0.297 0.000 0.990 145 E HN 0.465 nan 8.360 nan 0.000 0.426 146 D N 1.642 122.011 120.400 -0.052 0.000 2.378 146 D HA 0.085 4.725 4.640 -0.001 0.000 0.238 146 D C -0.810 175.482 176.300 -0.012 0.000 1.180 146 D CA 0.427 54.411 54.000 -0.026 0.000 0.895 146 D CB 0.783 41.550 40.800 -0.054 0.000 1.192 146 D HN 0.454 nan 8.370 nan 0.000 0.438 147 S N -0.379 115.317 115.700 -0.008 0.000 2.615 147 S HA 0.545 5.015 4.470 -0.001 0.000 0.269 147 S C -0.840 173.721 174.600 -0.064 0.000 1.161 147 S CA -1.008 57.202 58.200 0.017 0.000 0.817 147 S CB 1.026 64.279 63.200 0.088 0.000 1.131 147 S HN 0.227 nan 8.310 nan 0.000 0.467 148 S N 0.505 116.144 115.700 -0.100 0.000 2.610 148 S HA 0.724 5.193 4.470 -0.001 0.000 0.273 148 S C 0.066 174.322 174.600 -0.573 0.000 1.274 148 S CA -0.366 57.591 58.200 -0.404 0.000 1.023 148 S CB 0.963 63.839 63.200 -0.541 0.000 0.962 148 S HN 1.357 nan 8.310 nan 0.000 0.523 149 V N -0.102 119.357 119.914 -0.759 0.000 3.001 149 V HA 0.850 4.969 4.120 -0.001 0.000 0.314 149 V C -1.405 174.125 176.094 -0.940 0.000 1.099 149 V CA -0.998 60.918 62.300 -0.640 0.000 0.989 149 V CB 1.258 32.898 31.823 -0.306 0.000 1.040 149 V HN 0.698 nan 8.190 nan 0.000 0.434 150 F N 0.876 120.650 119.950 -0.293 0.000 2.578 150 F HA 0.838 5.365 4.527 -0.001 0.000 0.311 150 F C 0.678 176.389 175.800 -0.149 0.000 1.094 150 F CA -0.513 57.348 58.000 -0.232 0.000 0.923 150 F CB 1.948 40.771 39.000 -0.295 0.000 1.230 150 F HN 0.929 nan 8.300 nan 0.000 0.450 151 A N 2.819 125.676 122.820 0.062 0.000 2.565 151 A HA 0.364 4.684 4.320 -0.001 0.000 0.237 151 A C -0.028 177.580 177.584 0.040 0.000 1.053 151 A CA -0.096 51.957 52.037 0.028 0.000 0.755 151 A CB 0.129 19.141 19.000 0.019 0.000 0.980 151 A HN 0.655 nan 8.150 nan 0.000 0.506 152 Q N 0.000 119.812 119.800 0.019 0.000 2.315 152 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 152 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 152 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481