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 1k52_1_A DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANGSTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DGGYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 175.997 176.300 -0.506 0.000 0.000 -7 M CA 0.000 54.989 55.300 -0.518 0.000 0.000 -7 M CB 0.000 32.042 32.600 -0.929 0.000 0.000 -6 H N -1.294 117.797 119.070 0.035 0.000 2.741 -6 H HA -0.190 4.366 4.556 -0.000 0.000 0.305 -6 H C -0.285 175.043 175.328 -0.001 0.000 1.169 -6 H CA 1.082 57.132 56.048 0.003 0.000 1.144 -6 H CB -2.550 27.191 29.762 -0.035 0.000 1.397 -6 H HN 0.854 nan 8.280 nan 0.000 0.409 -5 H N 0.977 120.015 119.070 -0.054 0.000 3.214 -5 H HA 0.163 4.719 4.556 -0.001 0.000 0.291 -5 H C 0.156 175.438 175.328 -0.076 0.000 0.926 -5 H CA 1.250 57.242 56.048 -0.092 0.000 1.409 -5 H CB 0.133 29.834 29.762 -0.102 0.000 1.406 -5 H HN 0.554 nan 8.280 nan 0.000 0.561 -4 H N 4.662 123.379 119.070 -0.588 0.000 2.934 -4 H HA 0.247 4.802 4.556 -0.000 0.000 0.340 -4 H C -1.166 173.855 175.328 -0.512 0.000 1.008 -4 H CA -0.790 54.959 56.048 -0.498 0.000 1.317 -4 H CB 0.305 29.858 29.762 -0.347 0.000 1.670 -4 H HN 0.712 nan 8.280 nan 0.000 0.516 -3 H N 4.101 122.775 119.070 -0.661 0.000 2.761 -3 H HA 0.100 4.656 4.556 -0.001 0.000 0.284 -3 H C -0.248 174.621 175.328 -0.765 0.000 1.105 -3 H CA -0.354 55.380 56.048 -0.524 0.000 1.352 -3 H CB 0.061 29.681 29.762 -0.236 0.000 1.423 -3 H HN 0.667 nan 8.280 nan 0.000 0.464 -2 H N 2.985 121.650 119.070 -0.675 0.000 2.582 -2 H HA 0.190 4.746 4.556 -0.001 0.000 0.345 -2 H C -0.658 174.313 175.328 -0.596 0.000 1.104 -2 H CA 0.002 55.756 56.048 -0.490 0.000 1.390 -2 H CB 0.361 30.035 29.762 -0.147 0.000 1.461 -2 H HN 0.630 nan 8.280 nan 0.000 0.551 -1 H N 2.795 121.409 119.070 -0.759 0.000 2.782 -1 H HA 0.371 4.927 4.556 -0.001 0.000 0.347 -1 H C 0.496 175.450 175.328 -0.622 0.000 1.038 -1 H CA -0.091 55.657 56.048 -0.500 0.000 1.255 -1 H CB 2.083 31.715 29.762 -0.217 0.000 1.623 -1 H HN 0.803 nan 8.280 nan 0.000 0.525 0 A N 3.000 125.661 122.820 -0.266 0.000 1.986 0 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 0 A C 1.529 179.119 177.584 0.010 0.000 1.171 0 A CA 1.491 53.500 52.037 -0.047 0.000 0.640 0 A CB -0.157 18.876 19.000 0.056 0.000 0.811 0 A HN 0.597 nan 8.150 nan 0.000 0.451 1 M N 0.612 120.219 119.600 0.012 0.000 2.494 1 M HA 0.088 4.567 4.480 -0.001 0.000 0.232 1 M C 0.529 176.852 176.300 0.037 0.000 1.137 1 M CA -0.066 55.251 55.300 0.029 0.000 1.012 1 M CB -1.046 31.564 32.600 0.017 0.000 1.567 1 M HN 0.670 nan 8.290 nan 0.000 0.486 2 E N 1.292 121.523 120.200 0.051 0.000 2.415 2 E HA 0.308 4.658 4.350 -0.001 0.000 0.262 2 E C -0.210 176.459 176.600 0.115 0.000 1.038 2 E CA 0.294 56.750 56.400 0.094 0.000 0.921 2 E CB 0.411 30.211 29.700 0.166 0.000 0.950 2 E HN 0.297 nan 8.360 nan 0.000 0.438 3 E N 2.395 122.663 120.200 0.114 0.000 2.255 3 E HA 0.492 4.842 4.350 -0.001 0.000 0.256 3 E C -0.654 176.030 176.600 0.140 0.000 0.887 3 E CA -0.413 56.052 56.400 0.108 0.000 0.782 3 E CB 1.478 31.217 29.700 0.065 0.000 1.214 3 E HN 0.766 nan 8.360 nan 0.000 0.417 4 V N -1.718 118.301 119.914 0.174 0.000 3.158 4 V HA 0.967 5.087 4.120 -0.001 0.000 0.311 4 V C -0.092 176.099 176.094 0.161 0.000 1.181 4 V CA -0.722 61.714 62.300 0.227 0.000 1.054 4 V CB 2.031 34.117 31.823 0.439 0.000 1.085 4 V HN 0.563 nan 8.190 nan 0.000 0.446 5 T N 3.484 118.147 114.554 0.182 0.000 2.841 5 T HA 0.655 5.004 4.350 -0.001 0.000 0.285 5 T C -0.723 174.068 174.700 0.152 0.000 0.991 5 T CA -0.167 62.002 62.100 0.114 0.000 0.966 5 T CB 1.049 69.953 68.868 0.061 0.000 0.962 5 T HN 0.599 nan 8.240 nan 0.000 0.438 6 I N 3.347 123.962 120.570 0.075 0.000 2.354 6 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 6 I C 0.326 176.489 176.117 0.077 0.000 0.989 6 I CA -0.803 60.509 61.300 0.020 0.000 1.188 6 I CB 1.487 39.394 38.000 -0.155 0.000 1.342 6 I HN 0.524 nan 8.210 nan 0.000 0.457 7 K N 5.626 126.060 120.400 0.057 0.000 2.240 7 K HA 0.666 4.986 4.320 -0.001 0.000 0.271 7 K C -0.727 175.896 176.600 0.038 0.000 1.018 7 K CA -0.446 55.870 56.287 0.048 0.000 0.874 7 K CB 1.248 33.770 32.500 0.037 0.000 1.098 7 K HN 0.740 nan 8.250 nan 0.000 0.458 8 A N 4.918 127.790 122.820 0.086 0.000 2.256 8 A HA 0.337 4.656 4.320 -0.001 0.000 0.317 8 A C -0.959 176.659 177.584 0.057 0.000 1.318 8 A CA -0.907 51.165 52.037 0.058 0.000 0.894 8 A CB 0.348 19.439 19.000 0.151 0.000 1.165 8 A HN 0.790 nan 8.150 nan 0.000 0.525 9 N N 2.959 121.666 118.700 0.012 0.000 2.439 9 N HA 0.389 5.129 4.740 -0.001 0.000 0.249 9 N C -0.842 174.658 175.510 -0.017 0.000 1.003 9 N CA 0.007 53.064 53.050 0.012 0.000 0.942 9 N CB 1.325 39.814 38.487 0.004 0.000 1.115 9 N HN 0.589 nan 8.380 nan 0.000 0.505 10 L N 2.793 124.008 121.223 -0.013 0.000 2.309 10 L HA 0.616 4.955 4.340 -0.001 0.000 0.282 10 L C 0.186 176.924 176.870 -0.219 0.000 1.036 10 L CA -0.667 54.102 54.840 -0.119 0.000 0.806 10 L CB 1.282 43.262 42.059 -0.131 0.000 1.220 10 L HN 0.249 nan 8.230 nan 0.000 0.429 11 I N 2.127 122.536 120.570 -0.269 0.000 2.466 11 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 11 I C -0.697 175.279 176.117 -0.236 0.000 1.026 11 I CA -0.326 60.869 61.300 -0.174 0.000 1.078 11 I CB 1.901 39.876 38.000 -0.040 0.000 1.249 11 I HN 0.345 nan 8.210 nan 0.000 0.429 12 F N 2.768 122.814 119.950 0.159 0.000 2.411 12 F HA 0.485 5.012 4.527 0.000 0.000 0.324 12 F C 1.529 177.398 175.800 0.116 0.000 1.086 12 F CA -0.318 57.771 58.000 0.149 0.000 1.028 12 F CB 1.047 40.062 39.000 0.024 0.000 1.284 12 F HN 0.514 nan 8.300 nan 0.000 0.501 13 A N 0.903 123.915 122.820 0.319 0.000 1.948 13 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 13 A C 1.589 179.257 177.584 0.140 0.000 1.177 13 A CA 2.164 54.315 52.037 0.189 0.000 0.636 13 A CB -1.445 17.652 19.000 0.162 0.000 0.815 13 A HN 0.892 nan 8.150 nan 0.000 0.449 14 N N -2.084 116.702 118.700 0.143 0.000 2.383 14 N HA 0.312 5.051 4.740 -0.001 0.000 0.192 14 N C 0.976 176.546 175.510 0.100 0.000 1.141 14 N CA 0.782 53.890 53.050 0.096 0.000 0.851 14 N CB 0.104 38.629 38.487 0.063 0.000 0.976 14 N HN 0.589 nan 8.380 nan 0.000 0.465 15 G N 0.584 109.462 108.800 0.130 0.000 2.217 15 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.246 15 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.246 15 G C 0.267 175.247 174.900 0.134 0.000 0.990 15 G CA 0.322 45.489 45.100 0.111 0.000 0.627 15 G HN 0.692 nan 8.290 nan 0.000 0.522 16 S N 0.172 115.980 115.700 0.180 0.000 2.580 16 S HA 0.642 5.111 4.470 -0.001 0.000 0.266 16 S C 0.357 175.138 174.600 0.301 0.000 1.354 16 S CA 1.092 59.411 58.200 0.199 0.000 1.008 16 S CB 1.658 64.949 63.200 0.152 0.000 0.898 16 S HN 1.883 nan 8.310 nan 0.000 0.555 17 T N -1.860 112.842 114.554 0.247 0.000 2.812 17 T HA 0.758 5.108 4.350 -0.001 0.000 0.294 17 T C -1.239 173.595 174.700 0.223 0.000 1.159 17 T CA -0.891 61.337 62.100 0.213 0.000 1.008 17 T CB 1.625 70.557 68.868 0.106 0.000 1.289 17 T HN 1.177 nan 8.240 nan 0.000 0.514 18 Q N -0.695 119.213 119.800 0.180 0.000 2.721 18 Q HA 0.575 4.914 4.340 -0.001 0.000 0.282 18 Q C -1.955 174.117 176.000 0.120 0.000 0.932 18 Q CA -1.032 54.867 55.803 0.161 0.000 0.816 18 Q CB 1.187 30.066 28.738 0.234 0.000 1.506 18 Q HN 0.649 nan 8.270 nan 0.000 0.399 19 T N 0.844 115.449 114.554 0.084 0.000 2.861 19 T HA 0.860 5.210 4.350 -0.001 0.000 0.287 19 T C -1.246 173.468 174.700 0.023 0.000 1.003 19 T CA -0.194 61.940 62.100 0.057 0.000 0.977 19 T CB 1.582 70.463 68.868 0.022 0.000 0.996 19 T HN 0.745 nan 8.240 nan 0.000 0.448 20 A N 2.844 125.675 122.820 0.018 0.000 2.371 20 A HA 0.748 5.068 4.320 -0.001 0.000 0.311 20 A C -0.575 176.815 177.584 -0.324 0.000 1.068 20 A CA -0.826 51.099 52.037 -0.185 0.000 0.744 20 A CB 1.131 20.039 19.000 -0.153 0.000 1.239 20 A HN 0.785 nan 8.150 nan 0.000 0.435 21 E N 0.800 120.663 120.200 -0.561 0.000 2.191 21 E HA 0.602 4.952 4.350 -0.001 0.000 0.274 21 E C -1.714 174.361 176.600 -0.876 0.000 0.948 21 E CA -0.235 55.885 56.400 -0.465 0.000 0.802 21 E CB 1.870 31.424 29.700 -0.244 0.000 1.137 21 E HN 0.506 nan 8.360 nan 0.000 0.397 22 F N 1.380 121.265 119.950 -0.108 0.000 2.529 22 F HA 0.415 4.941 4.527 -0.001 0.000 0.320 22 F C 0.116 175.868 175.800 -0.080 0.000 1.118 22 F CA -0.899 57.035 58.000 -0.110 0.000 0.915 22 F CB 1.660 40.575 39.000 -0.143 0.000 1.161 22 F HN 0.056 nan 8.300 nan 0.000 0.445 23 K N 1.766 122.204 120.400 0.063 0.000 2.316 23 K HA 0.900 5.220 4.320 -0.001 0.000 0.251 23 K C -0.064 176.572 176.600 0.060 0.000 0.934 23 K CA -0.952 55.364 56.287 0.048 0.000 0.802 23 K CB 2.516 35.024 32.500 0.013 0.000 1.171 23 K HN 0.878 nan 8.250 nan 0.000 0.426 24 G N 0.231 109.072 108.800 0.069 0.000 2.373 24 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.250 24 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.250 24 G C -0.700 174.266 174.900 0.110 0.000 1.304 24 G CA -0.553 44.594 45.100 0.078 0.000 0.948 24 G HN 0.618 nan 8.290 nan 0.000 0.474 25 T N -1.335 113.300 114.554 0.134 0.000 2.802 25 T HA 0.395 4.745 4.350 -0.001 0.000 0.305 25 T C 1.297 176.114 174.700 0.195 0.000 1.053 25 T CA 0.783 63.013 62.100 0.216 0.000 1.058 25 T CB 0.888 69.935 68.868 0.299 0.000 0.988 25 T HN 1.101 nan 8.240 nan 0.000 0.539 26 F N 1.501 121.518 119.950 0.112 0.000 2.126 26 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 26 F C 2.226 177.982 175.800 -0.074 0.000 1.096 26 F CA 1.845 59.818 58.000 -0.046 0.000 1.255 26 F CB -0.367 38.489 39.000 -0.240 0.000 0.997 26 F HN 0.692 nan 8.300 nan 0.000 0.479 27 E N 0.256 120.564 120.200 0.180 0.000 2.051 27 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 27 E C 2.046 178.636 176.600 -0.017 0.000 0.991 27 E CA 1.487 57.929 56.400 0.070 0.000 0.799 27 E CB -0.323 29.421 29.700 0.073 0.000 0.748 27 E HN 0.192 nan 8.360 nan 0.000 0.449 28 K N 0.656 121.069 120.400 0.022 0.000 2.057 28 K HA 0.015 4.334 4.320 -0.001 0.000 0.206 28 K C 1.888 178.457 176.600 -0.052 0.000 1.050 28 K CA 1.372 57.662 56.287 0.005 0.000 0.935 28 K CB -0.467 32.062 32.500 0.048 0.000 0.715 28 K HN 0.115 nan 8.250 nan 0.000 0.439 29 A N -0.305 122.470 122.820 -0.076 0.000 1.933 29 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 29 A C 2.237 179.659 177.584 -0.270 0.000 1.175 29 A CA 2.199 54.177 52.037 -0.099 0.000 0.628 29 A CB -1.096 17.861 19.000 -0.072 0.000 0.814 29 A HN 0.433 nan 8.150 nan 0.000 0.444 30 T N -0.050 114.277 114.554 -0.378 0.000 2.708 30 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 30 T C 2.273 176.782 174.700 -0.319 0.000 1.037 30 T CA 1.703 63.522 62.100 -0.467 0.000 1.146 30 T CB -0.298 68.292 68.868 -0.464 0.000 0.865 30 T HN 0.485 nan 8.240 nan 0.000 0.435 31 S N 1.150 116.765 115.700 -0.141 0.000 2.368 31 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 31 S C 2.073 176.594 174.600 -0.131 0.000 1.030 31 S CA 1.059 59.239 58.200 -0.034 0.000 0.999 31 S CB -0.274 62.922 63.200 -0.006 0.000 0.844 31 S HN 0.582 nan 8.310 nan 0.000 0.459 32 E N 1.103 121.165 120.200 -0.229 0.000 2.110 32 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 32 E C 2.358 178.477 176.600 -0.803 0.000 0.988 32 E CA 0.931 57.142 56.400 -0.316 0.000 0.804 32 E CB -0.234 29.380 29.700 -0.143 0.000 0.745 32 E HN 0.513 nan 8.360 nan 0.000 0.458 33 A N 0.724 122.840 122.820 -1.173 0.000 1.877 33 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 33 A C 1.840 178.970 177.584 -0.757 0.000 1.186 33 A CA 1.307 52.445 52.037 -1.498 0.000 0.620 33 A CB -0.789 17.563 19.000 -1.081 0.000 0.822 33 A HN 0.240 nan 8.150 nan 0.000 0.443 34 Y N -0.043 119.978 120.300 -0.465 0.000 2.274 34 Y HA -0.042 4.507 4.550 -0.001 0.000 0.290 34 Y C 2.892 178.662 175.900 -0.217 0.000 1.145 34 Y CA 0.388 58.262 58.100 -0.376 0.000 1.203 34 Y CB -0.810 37.551 38.460 -0.165 0.000 0.984 34 Y HN 0.331 nan 8.280 nan 0.000 0.533 35 A N -0.841 121.971 122.820 -0.013 0.000 1.933 35 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 35 A C 2.073 179.704 177.584 0.078 0.000 1.175 35 A CA 1.597 53.661 52.037 0.047 0.000 0.628 35 A CB -1.244 17.772 19.000 0.027 0.000 0.814 35 A HN 0.528 nan 8.150 nan 0.000 0.444 36 Y N 0.735 120.956 120.300 -0.132 0.000 2.200 36 Y HA -0.046 4.503 4.550 -0.001 0.000 0.290 36 Y C 2.628 178.537 175.900 0.017 0.000 1.137 36 Y CA 0.910 59.000 58.100 -0.017 0.000 1.163 36 Y CB -0.768 37.728 38.460 0.060 0.000 0.988 36 Y HN 0.300 nan 8.280 nan 0.000 0.518 37 A N 0.118 122.821 122.820 -0.195 0.000 1.908 37 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 37 A C 2.012 179.600 177.584 0.007 0.000 1.181 37 A CA 2.038 53.895 52.037 -0.299 0.000 0.627 37 A CB -0.879 17.455 19.000 -1.110 0.000 0.818 37 A HN 0.510 nan 8.150 nan 0.000 0.445 38 D N -0.440 120.042 120.400 0.137 0.000 2.144 38 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 38 D C 2.308 178.723 176.300 0.193 0.000 0.984 38 D CA 2.066 56.260 54.000 0.324 0.000 0.834 38 D CB -0.569 40.396 40.800 0.275 0.000 0.955 38 D HN 0.642 nan 8.370 nan 0.000 0.465 39 T N -1.328 113.285 114.554 0.099 0.000 2.962 39 T HA -0.057 4.293 4.350 -0.001 0.000 0.270 39 T C 2.052 176.759 174.700 0.012 0.000 1.088 39 T CA 0.552 62.691 62.100 0.065 0.000 1.127 39 T CB -0.337 68.584 68.868 0.088 0.000 0.883 39 T HN 0.138 nan 8.240 nan 0.000 0.493 40 L N -0.288 120.912 121.223 -0.037 0.000 2.558 40 L HA 0.322 4.662 4.340 -0.001 0.000 0.225 40 L C 2.742 179.633 176.870 0.036 0.000 1.128 40 L CA 0.234 55.002 54.840 -0.119 0.000 0.868 40 L CB -0.301 41.524 42.059 -0.389 0.000 1.006 40 L HN 0.210 nan 8.230 nan 0.000 0.454 41 K N 1.192 121.739 120.400 0.245 0.000 2.097 41 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 41 K C 2.142 178.839 176.600 0.162 0.000 1.049 41 K CA 1.371 57.850 56.287 0.319 0.000 0.933 41 K CB 0.146 32.852 32.500 0.342 0.000 0.717 41 K HN 0.053 nan 8.250 nan 0.000 0.442 42 K N 0.584 121.041 120.400 0.095 0.000 2.063 42 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 42 K C 1.232 177.851 176.600 0.031 0.000 1.048 42 K CA 2.193 58.512 56.287 0.055 0.000 0.928 42 K CB 0.078 32.599 32.500 0.035 0.000 0.713 42 K HN 0.138 nan 8.250 nan 0.000 0.442 43 D N -0.542 119.857 120.400 -0.001 0.000 2.271 43 D HA -0.007 4.633 4.640 -0.001 0.000 0.206 43 D C 0.864 177.144 176.300 -0.034 0.000 0.967 43 D CA 0.640 54.618 54.000 -0.036 0.000 0.867 43 D CB 0.153 40.898 40.800 -0.091 0.000 0.960 43 D HN 0.277 nan 8.370 nan 0.000 0.509 44 N N 0.012 118.709 118.700 -0.005 0.000 2.184 44 N HA 0.223 4.962 4.740 -0.001 0.000 0.206 44 N C 0.980 176.639 175.510 0.249 0.000 1.151 44 N CA 0.445 53.533 53.050 0.063 0.000 0.878 44 N CB 2.294 40.724 38.487 -0.096 0.000 1.014 44 N HN 0.103 nan 8.380 nan 0.000 0.512 45 G N 2.343 111.283 108.800 0.234 0.000 2.710 45 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.668 45 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.668 45 G C -0.534 174.560 174.900 0.323 0.000 1.320 45 G CA -0.598 44.642 45.100 0.234 0.000 0.860 45 G HN 0.381 nan 8.290 nan 0.000 0.538 46 E N 0.180 120.478 120.200 0.164 0.000 2.418 46 E HA 0.390 4.740 4.350 -0.001 0.000 0.261 46 E C 0.588 177.214 176.600 0.044 0.000 1.070 46 E CA -0.052 56.376 56.400 0.046 0.000 0.931 46 E CB 0.674 30.325 29.700 -0.081 0.000 0.954 46 E HN 0.898 nan 8.360 nan 0.000 0.439 47 W N 0.924 122.112 121.300 -0.187 0.000 2.647 47 W HA 0.582 5.241 4.660 -0.001 0.000 0.353 47 W C -1.397 174.951 176.519 -0.285 0.000 1.080 47 W CA -1.124 55.950 57.345 -0.453 0.000 1.208 47 W CB 0.929 29.849 29.460 -0.900 0.000 1.396 47 W HN 0.311 nan 8.180 nan 0.000 0.573 48 T N 1.737 116.338 114.554 0.079 0.000 2.861 48 T HA 0.425 4.775 4.350 -0.001 0.000 0.287 48 T C -0.848 173.960 174.700 0.180 0.000 1.003 48 T CA -0.504 61.633 62.100 0.063 0.000 0.977 48 T CB 2.398 71.255 68.868 -0.018 0.000 0.996 48 T HN 0.436 nan 8.240 nan 0.000 0.448 49 V N 2.388 122.436 119.914 0.223 0.000 2.680 49 V HA 0.611 4.731 4.120 -0.001 0.000 0.309 49 V C -1.501 174.654 176.094 0.101 0.000 1.052 49 V CA -0.678 61.737 62.300 0.193 0.000 0.908 49 V CB 1.996 34.040 31.823 0.367 0.000 1.001 49 V HN 0.889 nan 8.190 nan 0.000 0.431 50 D N 4.595 125.031 120.400 0.059 0.000 2.549 50 D HA 0.362 5.002 4.640 -0.001 0.000 0.251 50 D C -0.633 175.686 176.300 0.031 0.000 1.153 50 D CA -0.058 53.964 54.000 0.038 0.000 0.861 50 D CB 2.195 43.008 40.800 0.022 0.000 1.207 50 D HN 0.378 nan 8.370 nan 0.000 0.543 51 V N 1.583 121.516 119.914 0.031 0.000 2.583 51 V HA 0.656 4.776 4.120 -0.001 0.000 0.287 51 V C 0.594 176.696 176.094 0.014 0.000 1.051 51 V CA -0.147 62.162 62.300 0.014 0.000 1.010 51 V CB 1.163 32.983 31.823 -0.004 0.000 0.988 51 V HN 0.703 nan 8.190 nan 0.000 0.478 52 A N 2.709 125.543 122.820 0.024 0.000 2.530 52 A HA 0.710 5.030 4.320 -0.001 0.000 0.288 52 A C -0.224 177.412 177.584 0.086 0.000 1.172 52 A CA -0.539 51.526 52.037 0.048 0.000 0.733 52 A CB 0.997 20.022 19.000 0.042 0.000 1.320 52 A HN 0.792 nan 8.150 nan 0.000 0.419 53 D N -0.306 120.157 120.400 0.105 0.000 2.686 53 D HA -0.171 4.469 4.640 -0.001 0.000 0.235 53 D C 1.037 177.488 176.300 0.250 0.000 1.160 53 D CA 2.381 56.475 54.000 0.156 0.000 0.645 53 D CB -1.475 39.421 40.800 0.160 0.000 1.039 53 D HN 2.091 nan 8.370 nan 0.000 0.423 54 G N -1.056 107.861 108.800 0.195 0.000 2.187 54 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.261 54 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.261 54 G C 1.207 176.197 174.900 0.151 0.000 1.000 54 G CA 1.113 46.344 45.100 0.220 0.000 0.718 54 G HN 1.647 nan 8.290 nan 0.000 0.519 55 G N -2.397 106.465 108.800 0.103 0.000 2.195 55 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.224 55 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.224 55 G C 0.773 175.654 174.900 -0.032 0.000 0.990 55 G CA 0.679 45.816 45.100 0.063 0.000 0.639 55 G HN 0.896 nan 8.290 nan 0.000 0.514 56 Y N 1.607 122.002 120.300 0.158 0.000 2.546 56 Y HA 0.355 4.904 4.550 -0.001 0.000 0.287 56 Y C 1.454 177.354 175.900 -0.001 0.000 1.158 56 Y CA 1.511 59.661 58.100 0.084 0.000 1.307 56 Y CB 0.711 39.244 38.460 0.120 0.000 1.036 56 Y HN 0.183 nan 8.280 nan 0.000 0.532 57 T N 1.579 116.194 114.554 0.101 0.000 2.841 57 T HA 0.529 4.879 4.350 -0.001 0.000 0.285 57 T C -0.861 173.826 174.700 -0.023 0.000 0.991 57 T CA -0.564 61.560 62.100 0.039 0.000 0.966 57 T CB 1.149 70.053 68.868 0.059 0.000 0.962 57 T HN -0.135 nan 8.240 nan 0.000 0.438 58 L N 4.017 125.198 121.223 -0.070 0.000 2.316 58 L HA 0.480 4.820 4.340 -0.001 0.000 0.280 58 L C -0.145 176.680 176.870 -0.076 0.000 1.006 58 L CA -0.956 53.819 54.840 -0.109 0.000 0.836 58 L CB 0.997 42.894 42.059 -0.270 0.000 1.221 58 L HN 0.487 nan 8.230 nan 0.000 0.418 59 N N 5.432 124.108 118.700 -0.040 0.000 2.469 59 N HA 0.442 5.182 4.740 -0.001 0.000 0.239 59 N C -0.613 174.865 175.510 -0.054 0.000 1.053 59 N CA -0.052 52.976 53.050 -0.036 0.000 0.937 59 N CB 1.628 40.108 38.487 -0.012 0.000 1.163 59 N HN 0.478 nan 8.380 nan 0.000 0.509 60 I N 1.433 121.939 120.570 -0.107 0.000 2.354 60 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 60 I C 0.297 176.277 176.117 -0.229 0.000 0.989 60 I CA -0.729 60.459 61.300 -0.186 0.000 1.188 60 I CB 1.547 39.334 38.000 -0.354 0.000 1.342 60 I HN 0.127 nan 8.210 nan 0.000 0.457 61 K N 6.012 126.283 120.400 -0.215 0.000 2.270 61 K HA 0.577 4.896 4.320 -0.001 0.000 0.255 61 K C -1.525 174.933 176.600 -0.236 0.000 0.936 61 K CA -0.371 55.822 56.287 -0.157 0.000 0.809 61 K CB 1.197 33.667 32.500 -0.049 0.000 1.131 61 K HN 0.259 nan 8.250 nan 0.000 0.427 62 F N 2.520 122.457 119.950 -0.022 0.000 2.421 62 F HA 0.387 4.914 4.527 -0.000 0.000 0.337 62 F C 1.105 176.960 175.800 0.091 0.000 1.105 62 F CA -0.459 57.594 58.000 0.087 0.000 1.049 62 F CB 1.941 41.026 39.000 0.141 0.000 1.139 62 F HN 0.773 nan 8.300 nan 0.000 0.479 63 A N 2.632 125.588 122.820 0.226 0.000 2.014 63 A HA 0.445 4.764 4.320 -0.001 0.000 0.218 63 A C 1.278 178.952 177.584 0.150 0.000 1.163 63 A CA 0.990 53.112 52.037 0.142 0.000 0.652 63 A CB -1.038 18.010 19.000 0.080 0.000 0.808 63 A HN 1.359 nan 8.150 nan 0.000 0.449 64 G N 0.000 108.917 108.800 0.195 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.187 45.100 0.145 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925