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 3m1d_1_A DATA FIRST_RESID 41 DATA SEQUENCE YDFSCELYRM STYSTFPAGV PVSERSLARA GFYYTGVNDK VKCFCCGLML DATA SEQUENCE DNWKLGDSPI QKHKQLYPSC SFIQNLVS 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.000 41 Y C 0.000 176.017 175.900 0.196 0.000 0.000 41 Y CA 0.000 58.192 58.100 0.153 0.000 0.000 41 Y CB 0.000 38.545 38.460 0.142 0.000 0.000 42 D N 0.630 120.685 120.400 -0.574 0.000 2.491 42 D HA 0.176 4.809 4.640 -0.011 0.000 0.228 42 D C 1.155 177.221 176.300 -0.391 0.000 1.183 42 D CA -0.259 53.533 54.000 -0.346 0.000 0.827 42 D CB -0.332 40.355 40.800 -0.189 0.000 0.989 42 D HN 0.246 nan 8.370 nan 0.000 0.494 43 F N 0.810 120.518 119.950 -0.403 0.000 2.039 43 F HA -0.157 4.364 4.527 -0.010 0.000 0.294 43 F C 2.552 178.279 175.800 -0.123 0.000 1.130 43 F CA 1.949 59.819 58.000 -0.217 0.000 1.189 43 F CB -0.480 38.495 39.000 -0.042 0.000 0.983 43 F HN 0.126 nan 8.300 nan 0.000 0.471 44 S N -0.657 115.121 115.700 0.129 0.000 2.428 44 S HA -0.179 4.285 4.470 -0.011 0.000 0.230 44 S C 2.152 176.725 174.600 -0.044 0.000 1.014 44 S CA 1.103 59.332 58.200 0.048 0.000 0.957 44 S CB -1.566 61.699 63.200 0.109 0.000 0.784 44 S HN 0.501 nan 8.310 nan 0.000 0.499 45 C N 1.800 121.046 119.300 -0.090 0.000 2.432 45 C HA 0.004 4.457 4.460 -0.011 0.000 0.277 45 C C 2.743 177.583 174.990 -0.250 0.000 1.249 45 C CA 0.987 59.913 59.018 -0.154 0.000 1.725 45 C CB -1.509 26.089 27.740 -0.236 0.000 2.028 45 C HN 0.768 nan 8.230 nan 0.000 0.477 46 E N 0.669 120.675 120.200 -0.323 0.000 2.110 46 E HA -0.174 4.170 4.350 -0.011 0.000 0.193 46 E C 2.020 178.487 176.600 -0.222 0.000 0.988 46 E CA 0.968 57.183 56.400 -0.308 0.000 0.804 46 E CB -0.110 29.421 29.700 -0.282 0.000 0.745 46 E HN 0.641 nan 8.360 nan 0.000 0.458 47 L N -0.007 121.092 121.223 -0.205 0.000 2.056 47 L HA -0.172 4.162 4.340 -0.011 0.000 0.207 47 L C 2.553 179.378 176.870 -0.074 0.000 1.078 47 L CA 1.271 56.023 54.840 -0.148 0.000 0.749 47 L CB -0.633 41.337 42.059 -0.149 0.000 0.901 47 L HN 0.274 nan 8.230 nan 0.000 0.433 48 Y N 1.238 121.462 120.300 -0.128 0.000 2.128 48 Y HA -0.274 4.266 4.550 -0.017 0.000 0.284 48 Y C 2.750 178.604 175.900 -0.077 0.000 1.154 48 Y CA 1.468 59.508 58.100 -0.100 0.000 1.149 48 Y CB -0.283 38.106 38.460 -0.119 0.000 0.976 48 Y HN -0.020 nan 8.280 nan 0.000 0.505 49 R N -0.243 120.061 120.500 -0.327 0.000 2.096 49 R HA -0.232 4.102 4.340 -0.011 0.000 0.240 49 R C 2.386 178.629 176.300 -0.095 0.000 1.139 49 R CA 2.190 58.121 56.100 -0.282 0.000 0.952 49 R CB -0.613 29.627 30.300 -0.099 0.000 0.854 49 R HN 0.445 nan 8.270 nan 0.000 0.436 50 M N 0.681 120.237 119.600 -0.073 0.000 2.082 50 M HA -0.210 4.264 4.480 -0.011 0.000 0.258 50 M C 2.602 178.914 176.300 0.019 0.000 1.069 50 M CA 2.211 57.506 55.300 -0.008 0.000 1.102 50 M CB -0.547 31.992 32.600 -0.102 0.000 1.336 50 M HN 0.244 nan 8.290 nan 0.000 0.404 51 S N -0.231 115.405 115.700 -0.107 0.000 2.419 51 S HA -0.151 4.312 4.470 -0.011 0.000 0.235 51 S C 1.811 176.342 174.600 -0.116 0.000 1.019 51 S CA 1.726 59.868 58.200 -0.096 0.000 0.982 51 S CB -1.229 61.914 63.200 -0.094 0.000 0.789 51 S HN 0.647 nan 8.310 nan 0.000 0.490 52 T N -2.386 112.017 114.554 -0.251 0.000 3.072 52 T HA 0.046 4.389 4.350 -0.011 0.000 0.266 52 T C 1.109 175.729 174.700 -0.133 0.000 1.127 52 T CA 0.406 62.357 62.100 -0.249 0.000 1.107 52 T CB -0.788 67.849 68.868 -0.386 0.000 0.910 52 T HN 0.553 nan 8.240 nan 0.000 0.513 53 Y N 2.239 122.517 120.300 -0.037 0.000 2.471 53 Y HA 0.195 4.745 4.550 -0.001 0.000 0.286 53 Y C 2.674 178.590 175.900 0.027 0.000 1.188 53 Y CA 0.062 58.127 58.100 -0.059 0.000 1.286 53 Y CB -0.229 38.053 38.460 -0.295 0.000 1.072 53 Y HN 0.402 nan 8.280 nan 0.000 0.517 54 S N -0.964 114.817 115.700 0.135 0.000 2.402 54 S HA -0.216 4.248 4.470 -0.011 0.000 0.233 54 S C 1.766 176.444 174.600 0.130 0.000 1.030 54 S CA 1.801 60.064 58.200 0.105 0.000 1.003 54 S CB -0.953 62.287 63.200 0.066 0.000 0.813 54 S HN 0.515 nan 8.310 nan 0.000 0.477 55 T N -2.377 112.292 114.554 0.193 0.000 3.069 55 T HA 0.352 4.695 4.350 -0.011 0.000 0.252 55 T C 0.150 174.981 174.700 0.218 0.000 1.053 55 T CA -0.706 61.523 62.100 0.213 0.000 0.964 55 T CB -0.640 68.381 68.868 0.254 0.000 1.005 55 T HN 0.209 nan 8.240 nan 0.000 0.532 56 F N 4.241 124.121 119.950 -0.116 0.000 2.629 56 F HA 0.312 4.829 4.527 -0.017 0.000 0.377 56 F C -2.046 173.646 175.800 -0.181 0.000 1.101 56 F CA -2.350 55.387 58.000 -0.438 0.000 1.301 56 F CB 0.256 39.070 39.000 -0.311 0.000 1.062 56 F HN 0.026 nan 8.300 nan 0.000 0.583 57 P HA 0.145 nan 4.420 nan 0.000 0.269 57 P C -0.194 176.944 177.300 -0.271 0.000 1.209 57 P CA 0.173 63.070 63.100 -0.337 0.000 0.776 57 P CB 0.784 32.264 31.700 -0.366 0.000 0.876 58 A N 3.207 125.951 122.820 -0.128 0.000 1.908 58 A HA -0.079 4.234 4.320 -0.011 0.000 0.218 58 A C 2.023 179.565 177.584 -0.070 0.000 1.181 58 A CA 2.026 54.022 52.037 -0.069 0.000 0.627 58 A CB -1.565 17.411 19.000 -0.041 0.000 0.818 58 A HN 0.646 nan 8.150 nan 0.000 0.445 59 G N -0.925 107.820 108.800 -0.091 0.000 3.088 59 G HA2 0.363 4.316 3.960 -0.011 0.000 0.212 59 G HA3 0.363 4.316 3.960 -0.011 0.000 0.212 59 G C 0.254 175.120 174.900 -0.057 0.000 1.173 59 G CA 0.162 45.225 45.100 -0.061 0.000 0.779 59 G HN 0.237 nan 8.290 nan 0.000 0.540 60 V N 1.887 121.743 119.914 -0.096 0.000 2.529 60 V HA 0.120 4.233 4.120 -0.011 0.000 0.292 60 V C -1.198 174.916 176.094 0.033 0.000 1.028 60 V CA -0.814 61.463 62.300 -0.039 0.000 1.074 60 V CB 1.503 33.256 31.823 -0.117 0.000 0.958 60 V HN 0.123 nan 8.190 nan 0.000 0.481 61 P HA 0.140 nan 4.420 nan 0.000 0.255 61 P C -0.452 176.869 177.300 0.034 0.000 1.427 61 P CA 0.271 63.398 63.100 0.044 0.000 0.863 61 P CB -0.020 31.716 31.700 0.059 0.000 1.444 62 V N -3.324 116.592 119.914 0.003 0.000 2.789 62 V HA 0.698 4.811 4.120 -0.011 0.000 0.311 62 V C 0.003 175.996 176.094 -0.168 0.000 1.073 62 V CA -1.269 60.970 62.300 -0.101 0.000 0.921 62 V CB 1.796 33.486 31.823 -0.221 0.000 1.009 62 V HN 0.071 nan 8.190 nan 0.000 0.426 63 S N 1.840 117.423 115.700 -0.196 0.000 2.562 63 S HA 0.267 4.730 4.470 -0.011 0.000 0.281 63 S C 0.681 175.022 174.600 -0.432 0.000 1.333 63 S CA 0.386 58.444 58.200 -0.236 0.000 1.052 63 S CB 1.093 64.183 63.200 -0.182 0.000 0.884 63 S HN 0.882 nan 8.310 nan 0.000 0.506 64 E N 1.972 121.858 120.200 -0.523 0.000 2.106 64 E HA -0.085 4.258 4.350 -0.011 0.000 0.192 64 E C 2.273 178.390 176.600 -0.805 0.000 0.984 64 E CA 1.188 57.004 56.400 -0.973 0.000 0.806 64 E CB -0.067 29.114 29.700 -0.864 0.000 0.750 64 E HN 0.657 nan 8.360 nan 0.000 0.458 65 R N 0.343 120.568 120.500 -0.457 0.000 2.081 65 R HA -0.112 4.221 4.340 -0.011 0.000 0.235 65 R C 2.595 178.733 176.300 -0.271 0.000 1.131 65 R CA 1.597 57.506 56.100 -0.317 0.000 0.960 65 R CB -0.535 29.643 30.300 -0.204 0.000 0.856 65 R HN 0.253 nan 8.270 nan 0.000 0.436 66 S N 1.207 116.752 115.700 -0.259 0.000 2.383 66 S HA -0.095 4.369 4.470 -0.011 0.000 0.227 66 S C 2.136 176.633 174.600 -0.173 0.000 1.026 66 S CA 0.799 58.894 58.200 -0.175 0.000 0.981 66 S CB -0.477 62.631 63.200 -0.154 0.000 0.818 66 S HN 0.194 nan 8.310 nan 0.000 0.472 67 L N 1.538 122.551 121.223 -0.350 0.000 1.989 67 L HA -0.077 4.256 4.340 -0.011 0.000 0.211 67 L C 3.271 180.119 176.870 -0.038 0.000 1.071 67 L CA 1.435 56.113 54.840 -0.270 0.000 0.749 67 L CB -0.911 40.778 42.059 -0.617 0.000 0.890 67 L HN 0.489 nan 8.230 nan 0.000 0.431 68 A N -0.046 122.637 122.820 -0.228 0.000 1.933 68 A HA -0.198 4.115 4.320 -0.011 0.000 0.218 68 A C 2.353 179.894 177.584 -0.071 0.000 1.175 68 A CA 1.468 53.448 52.037 -0.096 0.000 0.628 68 A CB -0.489 18.407 19.000 -0.173 0.000 0.814 68 A HN 0.337 nan 8.150 nan 0.000 0.444 69 R N -0.516 119.953 120.500 -0.052 0.000 2.120 69 R HA -0.041 4.292 4.340 -0.011 0.000 0.234 69 R C 2.032 178.450 176.300 0.197 0.000 1.123 69 R CA 1.071 57.194 56.100 0.038 0.000 0.975 69 R CB -0.380 29.925 30.300 0.010 0.000 0.866 69 R HN 0.473 nan 8.270 nan 0.000 0.446 70 A N 0.031 122.977 122.820 0.210 0.000 2.238 70 A HA 0.221 4.534 4.320 -0.011 0.000 0.208 70 A C 1.340 179.107 177.584 0.304 0.000 1.177 70 A CA 0.785 53.038 52.037 0.361 0.000 0.804 70 A CB -0.099 19.177 19.000 0.461 0.000 0.823 70 A HN 0.469 nan 8.150 nan 0.000 0.482 71 G N -2.245 106.581 108.800 0.043 0.000 2.176 71 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.232 71 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.232 71 G C -0.126 174.639 174.900 -0.225 0.000 0.986 71 G CA -0.022 44.880 45.100 -0.330 0.000 0.643 71 G HN 0.306 nan 8.290 nan 0.000 0.522 72 F N 1.140 121.142 119.950 0.086 0.000 2.404 72 F HA 0.687 5.205 4.527 -0.014 0.000 0.339 72 F C 0.710 176.583 175.800 0.121 0.000 1.105 72 F CA -1.237 56.796 58.000 0.056 0.000 1.087 72 F CB 0.761 39.801 39.000 0.065 0.000 1.143 72 F HN 0.284 nan 8.300 nan 0.000 0.491 73 Y N 1.201 121.646 120.300 0.241 0.000 2.567 73 Y HA 0.604 5.141 4.550 -0.023 0.000 0.333 73 Y C -1.275 174.559 175.900 -0.111 0.000 1.106 73 Y CA -2.141 55.952 58.100 -0.012 0.000 1.157 73 Y CB 0.352 38.765 38.460 -0.079 0.000 1.277 73 Y HN 0.522 nan 8.280 nan 0.000 0.490 74 Y N 2.063 122.080 120.300 -0.471 0.000 2.313 74 Y HA 0.275 4.833 4.550 0.014 0.000 0.332 74 Y C 1.379 177.269 175.900 -0.017 0.000 1.071 74 Y CA -0.817 57.034 58.100 -0.415 0.000 1.169 74 Y CB 1.581 39.597 38.460 -0.740 0.000 1.192 74 Y HN 0.916 nan 8.280 nan 0.000 0.487 75 T N 0.847 115.232 114.554 -0.281 0.000 3.055 75 T HA 0.173 4.517 4.350 -0.011 0.000 0.265 75 T C 1.426 175.794 174.700 -0.553 0.000 1.111 75 T CA 0.753 62.696 62.100 -0.261 0.000 1.118 75 T CB -0.471 68.328 68.868 -0.116 0.000 0.909 75 T HN 1.424 nan 8.240 nan 0.000 0.501 76 G N 0.195 108.134 108.800 -1.434 0.000 2.175 76 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.244 76 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.244 76 G C -0.011 174.641 174.900 -0.414 0.000 0.982 76 G CA -0.087 44.421 45.100 -0.987 0.000 0.641 76 G HN 0.742 nan 8.290 nan 0.000 0.527 77 V N 1.511 121.254 119.914 -0.286 0.000 2.409 77 V HA 0.556 4.669 4.120 -0.011 0.000 0.291 77 V C 0.983 177.176 176.094 0.165 0.000 1.020 77 V CA -0.206 62.090 62.300 -0.008 0.000 0.848 77 V CB 1.341 33.151 31.823 -0.021 0.000 0.990 77 V HN 0.470 nan 8.190 nan 0.000 0.430 78 N N 4.012 122.799 118.700 0.146 0.000 1.156 78 N HA -0.248 4.485 4.740 -0.011 0.000 0.125 78 N C 0.584 176.187 175.510 0.154 0.000 0.726 78 N CA 1.914 55.029 53.050 0.110 0.000 0.887 78 N CB -0.595 37.932 38.487 0.067 0.000 1.163 78 N HN 1.044 nan 8.380 nan 0.000 0.564 79 D N 0.522 121.001 120.400 0.133 0.000 2.559 79 D HA 0.146 4.779 4.640 -0.011 0.000 0.234 79 D C -0.057 176.555 176.300 0.521 0.000 1.226 79 D CA -0.086 54.022 54.000 0.179 0.000 0.830 79 D CB -0.274 40.570 40.800 0.073 0.000 1.028 79 D HN 0.435 nan 8.370 nan 0.000 0.492 80 K N 1.105 121.767 120.400 0.438 0.000 2.297 80 K HA 0.352 4.665 4.320 -0.011 0.000 0.286 80 K C -0.189 176.628 176.600 0.361 0.000 1.053 80 K CA -0.573 55.900 56.287 0.311 0.000 0.940 80 K CB 1.089 33.672 32.500 0.138 0.000 1.019 80 K HN 0.071 nan 8.250 nan 0.000 0.475 81 V N 0.408 120.485 119.914 0.271 0.000 3.074 81 V HA 0.673 4.787 4.120 -0.011 0.000 0.314 81 V C -1.141 174.962 176.094 0.015 0.000 1.117 81 V CA -1.013 61.380 62.300 0.154 0.000 1.014 81 V CB 1.799 33.740 31.823 0.198 0.000 1.057 81 V HN 0.832 nan 8.190 nan 0.000 0.438 82 K N 1.208 121.531 120.400 -0.128 0.000 2.468 82 K HA 0.578 4.892 4.320 -0.011 0.000 0.252 82 K C -1.121 175.407 176.600 -0.121 0.000 0.932 82 K CA -0.481 55.699 56.287 -0.177 0.000 0.794 82 K CB 1.983 34.200 32.500 -0.471 0.000 1.241 82 K HN 1.140 nan 8.250 nan 0.000 0.428 83 C N 6.049 125.371 119.300 0.037 0.000 2.632 83 C HA 0.213 4.666 4.460 -0.011 0.000 0.415 83 C C 1.801 176.848 174.990 0.095 0.000 1.332 83 C CA -0.510 58.435 59.018 -0.123 0.000 1.874 83 C CB -1.338 26.239 27.740 -0.271 0.000 2.596 83 C HN 0.935 nan 8.230 nan 0.000 0.590 84 F N 3.673 123.629 119.950 0.011 0.000 2.365 84 F HA 0.025 4.543 4.527 -0.015 0.000 0.300 84 F C 1.899 177.729 175.800 0.050 0.000 1.090 84 F CA 1.362 59.465 58.000 0.172 0.000 1.408 84 F CB -0.554 38.517 39.000 0.119 0.000 1.060 84 F HN 0.611 nan 8.300 nan 0.000 0.534 85 C N 0.721 119.605 119.300 -0.693 0.000 2.541 85 C HA 0.061 4.514 4.460 -0.011 0.000 0.284 85 C C 2.850 177.720 174.990 -0.201 0.000 1.341 85 C CA 0.766 59.406 59.018 -0.631 0.000 1.732 85 C CB -0.982 26.393 27.740 -0.609 0.000 2.126 85 C HN 0.785 nan 8.230 nan 0.000 0.505 86 C N -0.375 118.871 119.300 -0.089 0.000 3.228 86 C HA 0.600 5.053 4.460 -0.011 0.000 0.290 86 C C 1.917 176.818 174.990 -0.149 0.000 1.301 86 C CA 0.614 59.593 59.018 -0.065 0.000 1.703 86 C CB -0.791 26.970 27.740 0.034 0.000 2.141 86 C HN 1.129 nan 8.230 nan 0.000 0.656 87 G N 1.184 109.931 108.800 -0.089 0.000 2.162 87 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.260 87 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.260 87 G C -0.126 174.710 174.900 -0.107 0.000 0.976 87 G CA 0.365 45.421 45.100 -0.074 0.000 0.655 87 G HN 0.970 nan 8.290 nan 0.000 0.533 88 L N 0.943 122.085 121.223 -0.135 0.000 2.540 88 L HA 0.576 4.910 4.340 -0.011 0.000 0.276 88 L C 0.655 177.551 176.870 0.044 0.000 1.212 88 L CA 0.760 55.554 54.840 -0.076 0.000 0.893 88 L CB 0.293 42.341 42.059 -0.019 0.000 1.138 88 L HN 0.275 nan 8.230 nan 0.000 0.491 89 M N 6.843 126.438 119.600 -0.008 0.000 2.311 89 M HA 0.499 4.972 4.480 -0.011 0.000 0.325 89 M C -1.155 175.095 176.300 -0.083 0.000 1.061 89 M CA -0.339 54.946 55.300 -0.025 0.000 0.957 89 M CB 1.592 34.170 32.600 -0.037 0.000 1.646 89 M HN 0.479 nan 8.290 nan 0.000 0.434 90 L N 3.073 124.215 121.223 -0.135 0.000 2.431 90 L HA 0.626 4.960 4.340 -0.011 0.000 0.266 90 L C -1.088 175.622 176.870 -0.268 0.000 0.978 90 L CA -0.738 53.916 54.840 -0.310 0.000 0.822 90 L CB 2.153 43.900 42.059 -0.519 0.000 1.310 90 L HN 0.724 nan 8.230 nan 0.000 0.409 91 D N 0.675 120.823 120.400 -0.419 0.000 2.867 91 D HA 0.215 4.849 4.640 -0.011 0.000 0.308 91 D C -0.152 175.871 176.300 -0.462 0.000 1.202 91 D CA -0.745 53.079 54.000 -0.293 0.000 1.035 91 D CB 0.491 41.256 40.800 -0.057 0.000 1.427 91 D HN 0.352 nan 8.370 nan 0.000 0.570 92 N N -0.987 117.604 118.700 -0.182 0.000 2.705 92 N HA -0.188 4.546 4.740 -0.011 0.000 0.255 92 N C -1.526 173.882 175.510 -0.170 0.000 1.008 92 N CA 0.240 53.211 53.050 -0.132 0.000 0.742 92 N CB -1.368 37.037 38.487 -0.137 0.000 0.906 92 N HN 0.422 nan 8.380 nan 0.000 0.541 93 W N 1.173 122.465 121.300 -0.013 0.000 2.251 93 W HA 0.244 4.893 4.660 -0.017 0.000 0.327 93 W C 1.043 177.558 176.519 -0.007 0.000 1.361 93 W CA -0.134 57.208 57.345 -0.006 0.000 1.234 93 W CB 0.548 30.023 29.460 0.025 0.000 1.212 93 W HN -0.104 nan 8.180 nan 0.000 0.557 94 K N 3.179 123.708 120.400 0.215 0.000 2.208 94 K HA 0.379 4.693 4.320 -0.011 0.000 0.247 94 K C -0.787 175.894 176.600 0.135 0.000 0.953 94 K CA -1.582 54.780 56.287 0.124 0.000 0.837 94 K CB 1.553 34.089 32.500 0.060 0.000 1.131 94 K HN 0.330 nan 8.250 nan 0.000 0.431 95 L N 1.442 122.716 121.223 0.085 0.000 2.601 95 L HA 0.068 4.401 4.340 -0.011 0.000 0.277 95 L C 1.153 178.064 176.870 0.069 0.000 1.219 95 L CA 2.156 57.036 54.840 0.067 0.000 0.915 95 L CB -0.544 41.540 42.059 0.041 0.000 1.160 95 L HN 0.989 nan 8.230 nan 0.000 0.494 96 G N 2.497 111.337 108.800 0.068 0.000 2.199 96 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.254 96 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.254 96 G C 0.208 175.165 174.900 0.094 0.000 0.982 96 G CA 0.137 45.275 45.100 0.064 0.000 0.632 96 G HN 0.684 nan 8.290 nan 0.000 0.529 97 D N 0.829 121.316 120.400 0.144 0.000 2.455 97 D HA 0.431 5.064 4.640 -0.011 0.000 0.241 97 D C 0.477 176.908 176.300 0.219 0.000 1.138 97 D CA 0.966 55.096 54.000 0.216 0.000 0.877 97 D CB 1.437 42.466 40.800 0.381 0.000 1.187 97 D HN 0.227 nan 8.370 nan 0.000 0.451 98 S N 2.971 118.799 115.700 0.214 0.000 2.420 98 S HA 0.349 4.812 4.470 -0.011 0.000 0.313 98 S C -1.813 172.968 174.600 0.302 0.000 1.079 98 S CA -1.572 56.744 58.200 0.194 0.000 1.104 98 S CB 1.297 64.583 63.200 0.144 0.000 0.969 98 S HN 0.073 nan 8.310 nan 0.000 0.471 99 P HA -0.030 nan 4.420 nan 0.000 0.217 99 P C 1.244 178.864 177.300 0.533 0.000 1.150 99 P CA 0.972 64.335 63.100 0.438 0.000 0.832 99 P CB 0.099 31.912 31.700 0.188 0.000 0.787 100 I N -0.987 119.796 120.570 0.356 0.000 2.252 100 I HA -0.247 3.917 4.170 -0.011 0.000 0.245 100 I C 2.532 178.815 176.117 0.276 0.000 1.102 100 I CA 1.443 62.929 61.300 0.310 0.000 1.385 100 I CB -0.499 37.605 38.000 0.174 0.000 1.064 100 I HN 0.002 nan 8.210 nan 0.000 0.414 101 Q N 0.607 120.543 119.800 0.226 0.000 2.046 101 Q HA -0.208 4.126 4.340 -0.011 0.000 0.200 101 Q C 2.256 178.387 176.000 0.218 0.000 0.975 101 Q CA 1.359 57.271 55.803 0.182 0.000 0.836 101 Q CB -0.011 28.810 28.738 0.138 0.000 0.896 101 Q HN 0.422 nan 8.270 nan 0.000 0.428 102 K N -0.337 120.221 120.400 0.264 0.000 2.063 102 K HA -0.221 4.092 4.320 -0.011 0.000 0.208 102 K C 1.936 178.735 176.600 0.331 0.000 1.048 102 K CA 1.374 57.803 56.287 0.235 0.000 0.928 102 K CB -0.269 32.345 32.500 0.189 0.000 0.713 102 K HN 0.381 nan 8.250 nan 0.000 0.442 103 H N 0.794 120.074 119.070 0.350 0.000 2.293 103 H HA -0.105 4.446 4.556 -0.008 0.000 0.300 103 H C 1.996 177.470 175.328 0.244 0.000 1.082 103 H CA 1.603 57.878 56.048 0.379 0.000 1.308 103 H CB 0.301 30.304 29.762 0.402 0.000 1.375 103 H HN 0.024 nan 8.280 nan 0.000 0.495 104 K N 0.061 120.641 120.400 0.299 0.000 2.063 104 K HA -0.196 4.117 4.320 -0.011 0.000 0.208 104 K C 2.427 179.110 176.600 0.138 0.000 1.048 104 K CA 1.839 58.211 56.287 0.142 0.000 0.928 104 K CB -0.002 32.549 32.500 0.085 0.000 0.713 104 K HN 0.449 nan 8.250 nan 0.000 0.442 105 Q N 0.103 119.996 119.800 0.155 0.000 2.083 105 Q HA -0.053 4.280 4.340 -0.011 0.000 0.198 105 Q C 2.032 178.105 176.000 0.122 0.000 0.969 105 Q CA 1.067 56.938 55.803 0.113 0.000 0.838 105 Q CB 0.144 28.942 28.738 0.101 0.000 0.900 105 Q HN 0.257 nan 8.270 nan 0.000 0.436 106 L N -1.886 119.447 121.223 0.183 0.000 2.168 106 L HA -0.009 4.324 4.340 -0.011 0.000 0.203 106 L C 0.424 177.458 176.870 0.273 0.000 1.078 106 L CA 0.548 55.505 54.840 0.194 0.000 0.780 106 L CB 0.338 42.511 42.059 0.190 0.000 0.939 106 L HN 0.137 nan 8.230 nan 0.000 0.451 107 Y N 0.157 120.559 120.300 0.171 0.000 2.535 107 Y HA 0.287 4.834 4.550 -0.006 0.000 0.351 107 Y C -2.017 173.968 175.900 0.143 0.000 1.050 107 Y CA -2.352 55.842 58.100 0.158 0.000 1.168 107 Y CB 0.656 39.228 38.460 0.186 0.000 1.116 107 Y HN -0.073 nan 8.280 nan 0.000 0.654 108 P HA -0.134 nan 4.420 nan 0.000 0.222 108 P C 1.382 178.623 177.300 -0.098 0.000 1.147 108 P CA 1.586 64.656 63.100 -0.051 0.000 0.790 108 P CB 0.250 31.911 31.700 -0.066 0.000 0.780 109 S N -2.089 113.464 115.700 -0.244 0.000 2.562 109 S HA -0.035 4.429 4.470 -0.011 0.000 0.221 109 S C 0.971 175.576 174.600 0.008 0.000 0.975 109 S CA -0.371 57.730 58.200 -0.165 0.000 0.918 109 S CB -1.596 61.441 63.200 -0.270 0.000 0.772 109 S HN 0.192 nan 8.310 nan 0.000 0.531 110 C N 3.198 122.581 119.300 0.139 0.000 2.601 110 C HA 0.319 4.772 4.460 -0.011 0.000 0.405 110 C C 1.991 177.030 174.990 0.081 0.000 1.441 110 C CA 0.013 59.155 59.018 0.206 0.000 1.555 110 C CB -1.396 26.525 27.740 0.303 0.000 2.450 110 C HN 0.643 nan 8.230 nan 0.000 0.614 111 S N 4.354 120.099 115.700 0.074 0.000 2.383 111 S HA -0.165 4.298 4.470 -0.011 0.000 0.229 111 S C 1.309 175.942 174.600 0.055 0.000 1.030 111 S CA 1.818 60.046 58.200 0.046 0.000 1.002 111 S CB -0.406 62.823 63.200 0.049 0.000 0.829 111 S HN 0.938 nan 8.310 nan 0.000 0.467 112 F N 1.990 121.912 119.950 -0.047 0.000 2.051 112 F HA -0.100 4.423 4.527 -0.007 0.000 0.296 112 F C 1.968 177.741 175.800 -0.046 0.000 1.122 112 F CA 1.113 59.107 58.000 -0.009 0.000 1.201 112 F CB -0.549 38.459 39.000 0.013 0.000 0.978 112 F HN 0.102 nan 8.300 nan 0.000 0.472 113 I N 0.920 121.387 120.570 -0.171 0.000 2.335 113 I HA -0.298 3.866 4.170 -0.011 0.000 0.251 113 I C 2.283 178.236 176.117 -0.274 0.000 1.129 113 I CA 1.587 62.656 61.300 -0.384 0.000 1.402 113 I CB -0.732 36.910 38.000 -0.595 0.000 1.069 113 I HN 0.351 nan 8.210 nan 0.000 0.424 114 Q N -0.323 119.376 119.800 -0.168 0.000 2.079 114 Q HA -0.170 4.163 4.340 -0.011 0.000 0.200 114 Q C 1.836 177.758 176.000 -0.130 0.000 0.974 114 Q CA 1.520 57.254 55.803 -0.115 0.000 0.840 114 Q CB -0.158 28.542 28.738 -0.064 0.000 0.898 114 Q HN 0.511 nan 8.270 nan 0.000 0.430 115 N N 0.393 118.998 118.700 -0.158 0.000 2.354 115 N HA -0.090 4.643 4.740 -0.011 0.000 0.179 115 N C 1.617 177.013 175.510 -0.190 0.000 1.021 115 N CA 0.496 53.467 53.050 -0.132 0.000 0.887 115 N CB -0.064 38.381 38.487 -0.070 0.000 0.974 115 N HN 0.120 nan 8.380 nan 0.000 0.437 116 L N 0.584 121.586 121.223 -0.367 0.000 2.056 116 L HA -0.015 4.318 4.340 -0.011 0.000 0.207 116 L C 1.794 178.556 176.870 -0.180 0.000 1.078 116 L CA 1.297 55.921 54.840 -0.361 0.000 0.749 116 L CB -0.327 41.358 42.059 -0.624 0.000 0.901 116 L HN -0.113 nan 8.230 nan 0.000 0.433 117 V N -1.224 118.593 119.914 -0.161 0.000 3.129 117 V HA 0.025 4.138 4.120 -0.011 0.000 0.259 117 V C 1.383 177.439 176.094 -0.063 0.000 1.116 117 V CA 0.572 62.819 62.300 -0.089 0.000 1.127 117 V CB -0.214 31.564 31.823 -0.075 0.000 0.742 117 V HN 0.336 nan 8.190 nan 0.000 0.474 118 S N 0.000 115.658 115.700 -0.070 0.000 2.498 118 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 118 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 118 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517