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 3nqu_1_A DATA FIRST_RESID 59 DATA SEQUENCE HLLIRKLPFS RLAREICVKF TRGVDFNWQA QALLALQEAA EAFLVHLFED DATA SEQUENCE AYLLTLHAGR VTLFPKDVQL ARRIRG 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 59 H HA 0.000 nan 4.556 nan 0.000 0.000 59 H C 0.000 175.303 175.328 -0.042 0.000 0.000 59 H CA 0.000 56.031 56.048 -0.028 0.000 0.000 59 H CB 0.000 29.750 29.762 -0.021 0.000 0.000 60 L N 6.043 127.250 121.223 -0.027 0.000 2.331 60 L HA 0.244 4.585 4.340 0.001 0.000 0.278 60 L C 1.066 177.785 176.870 -0.252 0.000 1.106 60 L CA 0.164 54.907 54.840 -0.161 0.000 0.824 60 L CB 0.854 42.855 42.059 -0.098 0.000 1.142 60 L HN 0.797 nan 8.230 nan 0.000 0.443 61 L N 3.717 124.786 121.223 -0.256 0.000 2.556 61 L HA 0.293 4.633 4.340 0.001 0.000 0.226 61 L C 0.370 177.180 176.870 -0.100 0.000 1.089 61 L CA 0.150 54.863 54.840 -0.212 0.000 0.864 61 L CB 0.023 41.962 42.059 -0.201 0.000 1.067 61 L HN 0.417 nan 8.230 nan 0.000 0.477 62 I N 0.597 121.112 120.570 -0.092 0.000 2.385 62 I HA 0.315 4.485 4.170 0.001 0.000 0.294 62 I C 1.038 177.147 176.117 -0.013 0.000 0.988 62 I CA -0.433 60.850 61.300 -0.030 0.000 1.265 62 I CB 1.086 39.084 38.000 -0.003 0.000 1.388 62 I HN 0.076 nan 8.210 nan 0.000 0.480 63 R N 4.857 125.372 120.500 0.026 0.000 2.522 63 R HA 0.068 4.408 4.340 0.001 0.000 0.284 63 R C 0.720 177.063 176.300 0.071 0.000 1.032 63 R CA 0.173 56.297 56.100 0.039 0.000 1.049 63 R CB -0.664 29.659 30.300 0.038 0.000 0.956 63 R HN 0.760 nan 8.270 nan 0.000 0.422 64 K N 1.803 122.239 120.400 0.060 0.000 2.152 64 K HA -0.089 4.232 4.320 0.001 0.000 0.206 64 K C 1.932 178.602 176.600 0.116 0.000 1.048 64 K CA 1.241 57.584 56.287 0.093 0.000 0.933 64 K CB -0.041 32.495 32.500 0.060 0.000 0.721 64 K HN 0.538 nan 8.250 nan 0.000 0.447 65 L N 0.940 122.206 121.223 0.071 0.000 2.034 65 L HA -0.023 4.318 4.340 0.001 0.000 0.203 65 L C -0.930 175.958 176.870 0.030 0.000 1.074 65 L CA 1.500 56.365 54.840 0.041 0.000 0.748 65 L CB -1.449 40.625 42.059 0.026 0.000 0.905 65 L HN -0.000 nan 8.230 nan 0.000 0.439 66 P HA -0.265 nan 4.420 nan 0.000 0.216 66 P C 1.681 178.995 177.300 0.023 0.000 1.154 66 P CA 1.632 64.749 63.100 0.027 0.000 0.865 66 P CB -0.290 31.438 31.700 0.046 0.000 0.789 67 F N -0.767 119.154 119.950 -0.047 0.000 2.451 67 F HA -0.071 4.456 4.527 0.001 0.000 0.299 67 F C 2.189 177.926 175.800 -0.105 0.000 1.101 67 F CA 1.152 59.112 58.000 -0.066 0.000 1.436 67 F CB -0.275 38.690 39.000 -0.057 0.000 1.074 67 F HN -0.139 nan 8.300 nan 0.000 0.553 68 S N -0.527 115.084 115.700 -0.148 0.000 2.468 68 S HA 0.072 4.543 4.470 0.001 0.000 0.226 68 S C 2.106 176.550 174.600 -0.261 0.000 1.051 68 S CA 0.021 58.091 58.200 -0.216 0.000 0.943 68 S CB -0.001 63.160 63.200 -0.064 0.000 0.810 68 S HN 0.298 nan 8.310 nan 0.000 0.509 69 R N 0.732 121.129 120.500 -0.171 0.000 2.082 69 R HA -0.095 4.246 4.340 0.001 0.000 0.234 69 R C 2.230 178.411 176.300 -0.197 0.000 1.136 69 R CA 1.532 57.546 56.100 -0.144 0.000 0.935 69 R CB -0.978 29.271 30.300 -0.085 0.000 0.842 69 R HN 0.319 nan 8.270 nan 0.000 0.430 70 L N 1.073 122.155 121.223 -0.234 0.000 1.963 70 L HA -0.261 4.079 4.340 0.001 0.000 0.220 70 L C 2.400 179.060 176.870 -0.350 0.000 1.076 70 L CA 2.362 57.041 54.840 -0.268 0.000 0.772 70 L CB -0.976 40.904 42.059 -0.298 0.000 0.892 70 L HN 0.239 nan 8.230 nan 0.000 0.435 71 A N -0.763 121.719 122.820 -0.564 0.000 1.903 71 A HA -0.335 3.986 4.320 0.001 0.000 0.219 71 A C 2.609 179.922 177.584 -0.452 0.000 1.191 71 A CA 3.454 55.126 52.037 -0.609 0.000 0.638 71 A CB -1.151 17.337 19.000 -0.853 0.000 0.823 71 A HN 0.575 nan 8.150 nan 0.000 0.451 72 R N -0.170 120.103 120.500 -0.378 0.000 2.075 72 R HA -0.081 4.260 4.340 0.001 0.000 0.232 72 R C 2.060 178.296 176.300 -0.105 0.000 1.126 72 R CA 2.023 57.984 56.100 -0.230 0.000 0.963 72 R CB -1.299 28.904 30.300 -0.161 0.000 0.858 72 R HN 0.850 nan 8.270 nan 0.000 0.435 73 E N 0.072 120.203 120.200 -0.114 0.000 2.110 73 E HA -0.129 4.221 4.350 0.001 0.000 0.193 73 E C 2.013 178.592 176.600 -0.035 0.000 0.988 73 E CA 1.426 57.791 56.400 -0.060 0.000 0.804 73 E CB -0.191 29.468 29.700 -0.068 0.000 0.745 73 E HN 0.647 nan 8.360 nan 0.000 0.458 74 I N 0.496 121.021 120.570 -0.075 0.000 2.202 74 I HA -0.271 3.899 4.170 0.001 0.000 0.242 74 I C 2.788 178.929 176.117 0.040 0.000 1.091 74 I CA 0.770 62.044 61.300 -0.043 0.000 1.368 74 I CB -0.305 37.630 38.000 -0.109 0.000 1.058 74 I HN 0.418 nan 8.210 nan 0.000 0.410 75 C N 0.421 119.749 119.300 0.047 0.000 2.453 75 C HA -0.092 4.369 4.460 0.001 0.000 0.277 75 C C 2.846 177.974 174.990 0.230 0.000 1.262 75 C CA 0.705 59.840 59.018 0.195 0.000 1.718 75 C CB -0.654 27.260 27.740 0.289 0.000 2.031 75 C HN 0.350 nan 8.230 nan 0.000 0.480 76 V N 0.682 120.685 119.914 0.149 0.000 2.490 76 V HA -0.165 3.956 4.120 0.001 0.000 0.250 76 V C 2.514 178.669 176.094 0.102 0.000 1.061 76 V CA 2.090 64.467 62.300 0.128 0.000 1.064 76 V CB -0.673 31.198 31.823 0.081 0.000 0.670 76 V HN 0.570 nan 8.190 nan 0.000 0.461 77 K N -1.319 119.141 120.400 0.100 0.000 2.366 77 K HA -0.024 4.297 4.320 0.001 0.000 0.198 77 K C 1.771 178.451 176.600 0.133 0.000 1.044 77 K CA 0.874 57.212 56.287 0.085 0.000 0.973 77 K CB -0.025 32.513 32.500 0.063 0.000 0.767 77 K HN 0.497 nan 8.250 nan 0.000 0.475 78 F N 0.601 120.565 119.950 0.023 0.000 2.243 78 F HA -0.091 4.436 4.527 0.000 0.000 0.287 78 F C 2.320 178.146 175.800 0.042 0.000 1.067 78 F CA 1.436 59.449 58.000 0.021 0.000 1.304 78 F CB -0.621 38.384 39.000 0.009 0.000 1.087 78 F HN -0.045 nan 8.300 nan 0.000 0.513 79 T N -1.991 112.547 114.554 -0.027 0.000 2.812 79 T HA -0.060 4.290 4.350 0.001 0.000 0.264 79 T C 1.618 176.283 174.700 -0.059 0.000 1.042 79 T CA 1.144 63.193 62.100 -0.086 0.000 1.140 79 T CB -0.402 68.605 68.868 0.231 0.000 0.870 79 T HN 0.382 nan 8.240 nan 0.000 0.445 80 R N 0.082 120.584 120.500 0.005 0.000 3.936 80 R HA -0.157 4.183 4.340 0.001 0.000 0.366 80 R C 0.979 177.278 176.300 -0.000 0.000 1.158 80 R CA 0.789 56.884 56.100 -0.008 0.000 0.969 80 R CB -1.481 28.788 30.300 -0.053 0.000 1.504 80 R HN 0.863 nan 8.270 nan 0.000 0.538 81 G N -1.871 106.943 108.800 0.024 0.000 3.465 81 G HA2 -0.076 3.884 3.960 0.001 0.000 0.219 81 G HA3 -0.076 3.884 3.960 0.001 0.000 0.219 81 G C -0.272 174.634 174.900 0.011 0.000 0.984 81 G CA -0.185 44.923 45.100 0.013 0.000 0.864 81 G HN 0.204 nan 8.290 nan 0.000 0.485 82 V N 2.335 122.270 119.914 0.034 0.000 2.508 82 V HA 0.455 4.575 4.120 0.001 0.000 0.281 82 V C -0.053 176.029 176.094 -0.020 0.000 1.041 82 V CA -0.140 62.149 62.300 -0.020 0.000 1.016 82 V CB 1.483 33.333 31.823 0.045 0.000 0.984 82 V HN 0.342 nan 8.190 nan 0.000 0.478 83 D N 3.883 124.161 120.400 -0.203 0.000 2.280 83 D HA 0.475 5.115 4.640 0.001 0.000 0.243 83 D C -0.884 175.205 176.300 -0.353 0.000 1.129 83 D CA 0.059 53.986 54.000 -0.122 0.000 0.848 83 D CB 0.459 41.199 40.800 -0.101 0.000 1.107 83 D HN 0.267 nan 8.370 nan 0.000 0.471 84 F N 2.212 122.190 119.950 0.045 0.000 2.561 84 F HA 0.420 4.947 4.527 0.001 0.000 0.321 84 F C 0.713 176.530 175.800 0.029 0.000 1.065 84 F CA -1.113 56.881 58.000 -0.009 0.000 0.934 84 F CB 1.533 40.487 39.000 -0.077 0.000 1.215 84 F HN 0.158 nan 8.300 nan 0.000 0.471 85 N N 0.791 119.576 118.700 0.141 0.000 2.466 85 N HA 0.311 5.052 4.740 0.001 0.000 0.294 85 N C -1.716 173.818 175.510 0.039 0.000 1.129 85 N CA -0.490 52.646 53.050 0.143 0.000 0.931 85 N CB 1.282 39.820 38.487 0.085 0.000 1.193 85 N HN 0.477 nan 8.380 nan 0.000 0.500 86 W N 1.167 122.517 121.300 0.082 0.000 2.411 86 W HA 0.369 5.030 4.660 0.001 0.000 0.317 86 W C 0.331 176.882 176.519 0.053 0.000 1.030 86 W CA -0.566 56.818 57.345 0.065 0.000 1.239 86 W CB 0.709 30.201 29.460 0.053 0.000 1.304 86 W HN 0.201 nan 8.180 nan 0.000 0.437 87 Q N 1.819 121.737 119.800 0.198 0.000 2.315 87 Q HA 0.074 4.414 4.340 0.001 0.000 0.289 87 Q C 1.372 177.489 176.000 0.195 0.000 1.044 87 Q CA 0.454 56.349 55.803 0.153 0.000 0.920 87 Q CB 1.119 29.913 28.738 0.095 0.000 1.214 87 Q HN 0.775 nan 8.270 nan 0.000 0.392 88 A N 3.014 125.920 122.820 0.143 0.000 2.024 88 A HA -0.227 4.093 4.320 0.001 0.000 0.220 88 A C 1.740 179.398 177.584 0.122 0.000 1.164 88 A CA 1.443 53.556 52.037 0.126 0.000 0.643 88 A CB -0.112 18.941 19.000 0.088 0.000 0.806 88 A HN 0.799 nan 8.150 nan 0.000 0.451 89 Q N -1.295 118.573 119.800 0.112 0.000 2.432 89 Q HA 0.107 4.448 4.340 0.001 0.000 0.205 89 Q C 2.124 178.197 176.000 0.122 0.000 0.945 89 Q CA 0.739 56.599 55.803 0.095 0.000 0.924 89 Q CB -0.042 28.738 28.738 0.069 0.000 1.016 89 Q HN 0.684 nan 8.270 nan 0.000 0.503 90 A N 0.508 123.435 122.820 0.179 0.000 1.855 90 A HA -0.075 4.246 4.320 0.001 0.000 0.213 90 A C 1.995 179.768 177.584 0.315 0.000 1.195 90 A CA 0.525 52.713 52.037 0.251 0.000 0.610 90 A CB -0.642 18.543 19.000 0.308 0.000 0.837 90 A HN 0.334 nan 8.150 nan 0.000 0.444 91 L N -0.625 120.792 121.223 0.323 0.000 2.081 91 L HA -0.209 4.131 4.340 0.001 0.000 0.212 91 L C 2.615 179.594 176.870 0.182 0.000 1.080 91 L CA 1.412 56.380 54.840 0.212 0.000 0.754 91 L CB -0.393 41.744 42.059 0.131 0.000 0.893 91 L HN 0.516 nan 8.230 nan 0.000 0.433 92 L N -0.628 120.671 121.223 0.126 0.000 2.005 92 L HA -0.164 4.177 4.340 0.001 0.000 0.207 92 L C 2.728 179.620 176.870 0.035 0.000 1.072 92 L CA 1.499 56.373 54.840 0.057 0.000 0.744 92 L CB -0.298 41.792 42.059 0.051 0.000 0.895 92 L HN 0.187 nan 8.230 nan 0.000 0.433 93 A N -0.345 122.517 122.820 0.071 0.000 1.908 93 A HA -0.250 4.070 4.320 0.001 0.000 0.218 93 A C 2.161 179.779 177.584 0.056 0.000 1.181 93 A CA 1.957 54.028 52.037 0.057 0.000 0.627 93 A CB -0.930 18.114 19.000 0.073 0.000 0.818 93 A HN 0.472 nan 8.150 nan 0.000 0.445 94 L N -0.213 121.079 121.223 0.115 0.000 1.970 94 L HA -0.234 4.106 4.340 0.001 0.000 0.212 94 L C 2.535 179.443 176.870 0.063 0.000 1.071 94 L CA 2.744 57.674 54.840 0.151 0.000 0.751 94 L CB -0.940 41.276 42.059 0.260 0.000 0.889 94 L HN 0.597 nan 8.230 nan 0.000 0.432 95 Q N -0.779 118.959 119.800 -0.103 0.000 2.096 95 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 95 Q C 2.129 177.907 176.000 -0.370 0.000 0.982 95 Q CA 2.114 57.494 55.803 -0.705 0.000 0.850 95 Q CB -0.074 28.030 28.738 -1.056 0.000 0.901 95 Q HN 0.643 nan 8.270 nan 0.000 0.422 96 E N -0.210 119.881 120.200 -0.181 0.000 2.049 96 E HA -0.249 4.102 4.350 0.001 0.000 0.198 96 E C 1.837 178.394 176.600 -0.072 0.000 1.007 96 E CA 1.467 57.804 56.400 -0.106 0.000 0.809 96 E CB -0.193 29.482 29.700 -0.041 0.000 0.749 96 E HN 0.485 nan 8.360 nan 0.000 0.450 97 A N 0.874 123.675 122.820 -0.032 0.000 1.933 97 A HA -0.132 4.189 4.320 0.001 0.000 0.218 97 A C 2.326 179.922 177.584 0.020 0.000 1.175 97 A CA 1.758 53.800 52.037 0.008 0.000 0.628 97 A CB -0.716 18.295 19.000 0.019 0.000 0.814 97 A HN 0.331 nan 8.150 nan 0.000 0.444 98 A N -0.210 122.604 122.820 -0.010 0.000 1.877 98 A HA -0.184 4.137 4.320 0.001 0.000 0.216 98 A C 1.979 179.588 177.584 0.043 0.000 1.186 98 A CA 1.648 53.708 52.037 0.039 0.000 0.620 98 A CB -0.531 18.507 19.000 0.064 0.000 0.822 98 A HN 0.619 nan 8.150 nan 0.000 0.443 99 E N -0.424 119.730 120.200 -0.077 0.000 2.047 99 E HA -0.108 4.242 4.350 0.001 0.000 0.191 99 E C 2.307 178.853 176.600 -0.089 0.000 0.987 99 E CA 0.955 57.305 56.400 -0.083 0.000 0.799 99 E CB -0.290 29.323 29.700 -0.145 0.000 0.752 99 E HN 0.590 nan 8.360 nan 0.000 0.449 100 A N 0.793 123.548 122.820 -0.108 0.000 2.070 100 A HA -0.164 4.157 4.320 0.001 0.000 0.220 100 A C 1.876 179.252 177.584 -0.348 0.000 1.159 100 A CA 0.884 52.766 52.037 -0.259 0.000 0.656 100 A CB -0.574 18.358 19.000 -0.114 0.000 0.800 100 A HN 0.351 nan 8.150 nan 0.000 0.453 101 F N 0.210 120.029 119.950 -0.218 0.000 2.187 101 F HA 0.025 4.553 4.527 0.001 0.000 0.295 101 F C 1.770 177.464 175.800 -0.177 0.000 1.091 101 F CA 1.204 59.120 58.000 -0.141 0.000 1.308 101 F CB -0.202 38.755 39.000 -0.070 0.000 1.030 101 F HN 0.104 nan 8.300 nan 0.000 0.487 102 L N -0.185 120.920 121.223 -0.196 0.000 2.046 102 L HA -0.205 4.136 4.340 0.001 0.000 0.208 102 L C 2.396 179.066 176.870 -0.334 0.000 1.077 102 L CA 1.105 55.720 54.840 -0.374 0.000 0.747 102 L CB -0.845 41.140 42.059 -0.123 0.000 0.896 102 L HN 0.085 nan 8.230 nan 0.000 0.432 103 V N -0.480 119.327 119.914 -0.178 0.000 2.307 103 V HA -0.304 3.817 4.120 0.001 0.000 0.245 103 V C 2.227 178.291 176.094 -0.049 0.000 1.045 103 V CA 1.965 64.233 62.300 -0.054 0.000 1.024 103 V CB -0.801 30.940 31.823 -0.136 0.000 0.651 103 V HN 0.515 nan 8.190 nan 0.000 0.449 104 H N -1.056 117.966 119.070 -0.080 0.000 2.428 104 H HA -0.079 4.478 4.556 0.001 0.000 0.296 104 H C 2.082 177.318 175.328 -0.154 0.000 1.062 104 H CA 1.104 57.102 56.048 -0.083 0.000 1.350 104 H CB 0.051 29.772 29.762 -0.069 0.000 1.403 104 H HN 0.302 nan 8.280 nan 0.000 0.533 105 L N 0.453 121.513 121.223 -0.273 0.000 2.017 105 L HA -0.126 4.214 4.340 0.001 0.000 0.208 105 L C 1.778 178.519 176.870 -0.215 0.000 1.073 105 L CA 1.481 56.089 54.840 -0.387 0.000 0.745 105 L CB -0.827 40.764 42.059 -0.780 0.000 0.894 105 L HN 0.184 nan 8.230 nan 0.000 0.432 106 F N 0.223 120.103 119.950 -0.116 0.000 2.147 106 F HA -0.301 4.227 4.527 0.001 0.000 0.301 106 F C 2.390 178.199 175.800 0.015 0.000 1.084 106 F CA 1.650 59.623 58.000 -0.045 0.000 1.268 106 F CB -0.190 38.769 39.000 -0.068 0.000 1.009 106 F HN 0.265 nan 8.300 nan 0.000 0.486 107 E N -0.021 120.300 120.200 0.202 0.000 2.028 107 E HA -0.186 4.164 4.350 0.001 0.000 0.190 107 E C 1.777 178.468 176.600 0.152 0.000 0.984 107 E CA 1.260 57.764 56.400 0.173 0.000 0.800 107 E CB -0.214 29.566 29.700 0.133 0.000 0.758 107 E HN 0.309 nan 8.360 nan 0.000 0.448 108 D N 0.944 121.393 120.400 0.082 0.000 2.116 108 D HA -0.181 4.459 4.640 0.001 0.000 0.193 108 D C 1.911 178.240 176.300 0.048 0.000 0.998 108 D CA 1.563 55.585 54.000 0.037 0.000 0.836 108 D CB -0.392 40.404 40.800 -0.007 0.000 0.951 108 D HN 0.181 nan 8.370 nan 0.000 0.449 109 A N -0.459 122.404 122.820 0.072 0.000 2.070 109 A HA -0.207 4.113 4.320 0.001 0.000 0.220 109 A C 2.067 179.729 177.584 0.129 0.000 1.159 109 A CA 1.059 53.149 52.037 0.089 0.000 0.656 109 A CB -0.721 18.347 19.000 0.113 0.000 0.800 109 A HN 0.317 nan 8.150 nan 0.000 0.453 110 Y N 0.055 120.382 120.300 0.045 0.000 2.314 110 Y HA 0.073 4.623 4.550 0.001 0.000 0.294 110 Y C 1.877 177.782 175.900 0.010 0.000 1.119 110 Y CA 1.027 59.144 58.100 0.028 0.000 1.179 110 Y CB -0.184 38.296 38.460 0.034 0.000 1.025 110 Y HN 0.209 nan 8.280 nan 0.000 0.541 111 L N -0.583 120.638 121.223 -0.004 0.000 2.079 111 L HA -0.291 4.050 4.340 0.001 0.000 0.210 111 L C 2.354 179.164 176.870 -0.100 0.000 1.081 111 L CA 1.196 55.993 54.840 -0.071 0.000 0.752 111 L CB -0.793 41.252 42.059 -0.023 0.000 0.896 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -0.791 120.386 121.223 -0.077 0.000 1.989 112 L HA -0.230 4.111 4.340 0.001 0.000 0.211 112 L C 2.689 179.512 176.870 -0.078 0.000 1.071 112 L CA 1.967 56.775 54.840 -0.053 0.000 0.749 112 L CB -1.429 40.610 42.059 -0.032 0.000 0.890 112 L HN 0.331 nan 8.230 nan 0.000 0.431 113 T N 0.848 115.291 114.554 -0.184 0.000 2.570 113 T HA -0.277 4.074 4.350 0.001 0.000 0.266 113 T C 2.015 176.513 174.700 -0.337 0.000 1.071 113 T CA 1.648 63.560 62.100 -0.312 0.000 1.172 113 T CB -0.626 67.990 68.868 -0.421 0.000 0.864 113 T HN 0.182 nan 8.240 nan 0.000 0.421 114 L N 0.034 120.980 121.223 -0.463 0.000 2.021 114 L HA -0.257 4.083 4.340 0.001 0.000 0.215 114 L C 2.632 179.417 176.870 -0.143 0.000 1.074 114 L CA 2.121 56.775 54.840 -0.311 0.000 0.760 114 L CB -0.680 41.204 42.059 -0.292 0.000 0.889 114 L HN 0.416 nan 8.230 nan 0.000 0.433 115 H N -0.030 118.930 119.070 -0.184 0.000 2.390 115 H HA -0.158 4.399 4.556 0.001 0.000 0.298 115 H C 1.874 177.133 175.328 -0.115 0.000 1.106 115 H CA 1.533 57.508 56.048 -0.122 0.000 1.297 115 H CB 0.049 29.753 29.762 -0.098 0.000 1.375 115 H HN 0.337 nan 8.280 nan 0.000 0.509 116 A N -0.760 121.994 122.820 -0.110 0.000 2.261 116 A HA 0.286 4.606 4.320 0.001 0.000 0.208 116 A C 2.097 179.580 177.584 -0.167 0.000 1.223 116 A CA 0.928 52.871 52.037 -0.155 0.000 0.833 116 A CB -1.140 17.782 19.000 -0.130 0.000 0.830 116 A HN 0.808 nan 8.150 nan 0.000 0.483 117 G N -0.746 107.953 108.800 -0.168 0.000 2.245 117 G HA2 -0.315 3.645 3.960 0.001 0.000 0.264 117 G HA3 -0.315 3.645 3.960 0.001 0.000 0.264 117 G C 0.625 175.443 174.900 -0.136 0.000 0.985 117 G CA 0.692 45.710 45.100 -0.136 0.000 0.625 117 G HN 0.667 nan 8.290 nan 0.000 0.536 118 R N -0.632 119.755 120.500 -0.187 0.000 2.580 118 R HA 0.571 4.911 4.340 0.001 0.000 0.267 118 R C 1.519 177.707 176.300 -0.185 0.000 1.125 118 R CA 0.189 56.166 56.100 -0.206 0.000 1.188 118 R CB 0.882 30.961 30.300 -0.367 0.000 1.155 118 R HN 0.612 nan 8.270 nan 0.000 0.586 119 V N -3.943 115.904 119.914 -0.112 0.000 3.382 119 V HA 0.203 4.324 4.120 0.001 0.000 0.296 119 V C 0.067 176.229 176.094 0.113 0.000 1.529 119 V CA -0.179 62.126 62.300 0.008 0.000 1.048 119 V CB 1.107 32.965 31.823 0.057 0.000 0.878 119 V HN 0.547 nan 8.190 nan 0.000 0.442 120 T N 3.559 118.118 114.554 0.009 0.000 2.758 120 T HA 0.641 4.991 4.350 0.001 0.000 0.285 120 T C -0.598 174.133 174.700 0.051 0.000 0.981 120 T CA -0.096 62.071 62.100 0.111 0.000 0.965 120 T CB 1.891 70.902 68.868 0.238 0.000 0.927 120 T HN 0.255 nan 8.240 nan 0.000 0.448 121 L N 5.078 126.435 121.223 0.223 0.000 2.462 121 L HA 0.359 4.699 4.340 0.001 0.000 0.272 121 L C -1.074 176.064 176.870 0.447 0.000 1.166 121 L CA 0.318 55.310 54.840 0.253 0.000 0.880 121 L CB -0.464 41.761 42.059 0.276 0.000 1.142 121 L HN 0.413 nan 8.230 nan 0.000 0.473 122 F N 6.161 126.167 119.950 0.094 0.000 2.492 122 F HA 0.475 5.002 4.527 0.001 0.000 0.327 122 F C -1.271 174.572 175.800 0.071 0.000 1.079 122 F CA -2.562 55.479 58.000 0.068 0.000 0.967 122 F CB 0.782 39.810 39.000 0.047 0.000 1.169 122 F HN 0.419 nan 8.300 nan 0.000 0.472 123 P HA -0.220 nan 4.420 nan 0.000 0.217 123 P C 1.579 178.964 177.300 0.142 0.000 1.148 123 P CA 1.609 64.796 63.100 0.145 0.000 0.834 123 P CB 0.370 32.117 31.700 0.079 0.000 0.783 124 K N -0.036 120.470 120.400 0.178 0.000 2.148 124 K HA -0.138 4.183 4.320 0.001 0.000 0.204 124 K C 1.528 178.194 176.600 0.111 0.000 1.050 124 K CA 1.467 57.835 56.287 0.135 0.000 0.942 124 K CB -0.898 31.695 32.500 0.154 0.000 0.724 124 K HN 0.013 nan 8.250 nan 0.000 0.446 125 D N -0.229 120.250 120.400 0.132 0.000 2.084 125 D HA -0.150 4.490 4.640 0.001 0.000 0.194 125 D C 1.908 178.250 176.300 0.070 0.000 0.990 125 D CA 1.501 55.550 54.000 0.083 0.000 0.826 125 D CB -0.349 40.501 40.800 0.083 0.000 0.971 125 D HN 0.050 nan 8.370 nan 0.000 0.453 126 V N 0.967 120.934 119.914 0.088 0.000 2.343 126 V HA -0.256 3.865 4.120 0.001 0.000 0.247 126 V C 2.445 178.549 176.094 0.016 0.000 1.051 126 V CA 1.685 64.007 62.300 0.038 0.000 1.036 126 V CB -0.600 31.242 31.823 0.032 0.000 0.654 126 V HN 0.172 nan 8.190 nan 0.000 0.451 127 Q N -0.588 119.234 119.800 0.037 0.000 2.167 127 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 127 Q C 2.273 178.287 176.000 0.024 0.000 0.970 127 Q CA 1.337 57.158 55.803 0.030 0.000 0.855 127 Q CB -0.175 28.586 28.738 0.039 0.000 0.911 127 Q HN 0.548 nan 8.270 nan 0.000 0.438 128 L N 0.086 121.325 121.223 0.026 0.000 2.027 128 L HA -0.163 4.177 4.340 0.001 0.000 0.206 128 L C 2.318 179.190 176.870 0.003 0.000 1.074 128 L CA 1.033 55.883 54.840 0.016 0.000 0.745 128 L CB -0.393 41.677 42.059 0.017 0.000 0.898 128 L HN 0.259 nan 8.230 nan 0.000 0.433 129 A N 0.039 122.858 122.820 -0.003 0.000 1.917 129 A HA -0.280 4.041 4.320 0.001 0.000 0.219 129 A C 2.258 179.833 177.584 -0.015 0.000 1.182 129 A CA 1.971 53.998 52.037 -0.018 0.000 0.633 129 A CB -0.579 18.404 19.000 -0.028 0.000 0.819 129 A HN 0.424 nan 8.150 nan 0.000 0.448 130 R N -1.492 119.003 120.500 -0.008 0.000 2.115 130 R HA -0.016 4.325 4.340 0.001 0.000 0.230 130 R C 2.450 178.761 176.300 0.019 0.000 1.111 130 R CA 1.003 57.110 56.100 0.012 0.000 0.976 130 R CB -0.209 30.106 30.300 0.024 0.000 0.870 130 R HN 0.337 nan 8.270 nan 0.000 0.445 131 R N 0.878 121.386 120.500 0.013 0.000 2.115 131 R HA 0.019 4.359 4.340 0.001 0.000 0.226 131 R C 1.883 178.187 176.300 0.008 0.000 1.100 131 R CA 1.109 57.216 56.100 0.013 0.000 0.980 131 R CB -0.011 30.296 30.300 0.012 0.000 0.875 131 R HN 0.265 nan 8.270 nan 0.000 0.445 132 I N -0.311 120.259 120.570 0.001 0.000 2.876 132 I HA -0.132 4.039 4.170 0.001 0.000 0.264 132 I C 2.115 178.232 176.117 -0.001 0.000 1.204 132 I CA 0.591 61.888 61.300 -0.005 0.000 1.485 132 I CB -0.080 37.909 38.000 -0.019 0.000 1.103 132 I HN 0.066 nan 8.210 nan 0.000 0.446 133 R N 0.837 121.341 120.500 0.007 0.000 2.073 133 R HA 0.133 4.473 4.340 0.001 0.000 0.229 133 R C 0.923 177.237 176.300 0.024 0.000 1.120 133 R CA 0.860 56.971 56.100 0.019 0.000 0.967 133 R CB -0.123 30.198 30.300 0.035 0.000 0.862 133 R HN 0.449 nan 8.270 nan 0.000 0.436 134 G N 0.000 108.815 108.800 0.025 0.000 5.446 134 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 134 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 134 G CA 0.000 45.113 45.100 0.021 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925