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 1k5j_1_E DATA FIRST_RESID 15 DATA SEQUENCE VSLIWGCELN EQNKTFEFKX XXXXXXXEHQ LALRTVCLGD KAKDEFHIVE DATA SEQUENCE IVTQXXXXEK SVPIATLKPS ILPMATMVGI ELTPPVTFRL KAGSGPLYIS DATA SEQUENCE GQHVA 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.068 176.094 -0.044 0.000 1.182 15 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 15 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 16 S N 3.068 118.758 115.700 -0.017 0.000 2.549 16 S HA 0.994 5.463 4.470 -0.000 0.000 0.297 16 S C -0.929 173.688 174.600 0.028 0.000 1.115 16 S CA -0.699 57.499 58.200 -0.004 0.000 1.059 16 S CB 1.945 65.150 63.200 0.008 0.000 1.046 16 S HN 0.704 nan 8.310 nan 0.000 0.506 17 L N 3.231 124.493 121.223 0.066 0.000 2.516 17 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 17 L C -0.423 176.555 176.870 0.179 0.000 0.957 17 L CA -0.657 54.257 54.840 0.123 0.000 0.860 17 L CB 1.724 43.883 42.059 0.166 0.000 1.265 17 L HN 0.787 nan 8.230 nan 0.000 0.403 18 I N 1.392 122.048 120.570 0.143 0.000 2.752 18 I HA 0.323 4.492 4.170 -0.000 0.000 0.287 18 I C -0.998 175.266 176.117 0.246 0.000 1.188 18 I CA 0.260 61.653 61.300 0.156 0.000 1.427 18 I CB 0.534 38.581 38.000 0.078 0.000 1.365 18 I HN 0.856 nan 8.210 nan 0.000 0.585 19 W N 6.263 127.572 121.300 0.014 0.000 2.975 19 W HA 0.798 5.458 4.660 0.001 0.000 0.342 19 W C -0.862 175.609 176.519 -0.079 0.000 1.168 19 W CA -0.327 57.017 57.345 -0.002 0.000 1.141 19 W CB 1.896 31.369 29.460 0.022 0.000 1.445 19 W HN 0.884 nan 8.180 nan 0.000 0.560 20 G N 0.929 108.989 108.800 -1.234 0.000 2.556 20 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 20 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 20 G C -1.665 172.326 174.900 -1.516 0.000 1.516 20 G CA -0.239 44.077 45.100 -1.307 0.000 0.824 20 G HN 1.382 nan 8.290 nan 0.000 0.535 21 C N -0.385 118.167 119.300 -1.247 0.000 3.173 21 C HA 0.926 5.386 4.460 -0.000 0.000 0.310 21 C C -0.757 173.943 174.990 -0.484 0.000 1.306 21 C CA -0.955 57.443 59.018 -1.032 0.000 1.426 21 C CB 1.462 28.215 27.740 -1.645 0.000 1.800 21 C HN 1.113 nan 8.230 nan 0.000 0.470 22 E N 1.220 121.239 120.200 -0.301 0.000 2.199 22 E HA 0.756 5.106 4.350 -0.000 0.000 0.269 22 E C -1.583 174.953 176.600 -0.106 0.000 0.899 22 E CA -0.590 55.727 56.400 -0.139 0.000 0.772 22 E CB 1.407 31.099 29.700 -0.014 0.000 1.155 22 E HN 0.767 nan 8.360 nan 0.000 0.408 23 L N 3.988 125.141 121.223 -0.117 0.000 2.346 23 L HA 0.581 4.921 4.340 -0.000 0.000 0.274 23 L C -0.551 176.291 176.870 -0.047 0.000 1.007 23 L CA -0.909 53.920 54.840 -0.018 0.000 0.818 23 L CB 1.663 43.740 42.059 0.029 0.000 1.284 23 L HN 0.701 nan 8.230 nan 0.000 0.424 24 N N -0.910 117.790 118.700 -0.000 0.000 3.106 24 N HA 0.131 4.871 4.740 -0.000 0.000 0.253 24 N C 0.055 175.574 175.510 0.015 0.000 1.506 24 N CA -0.944 52.105 53.050 -0.003 0.000 0.876 24 N CB 0.775 39.249 38.487 -0.022 0.000 1.452 24 N HN 0.483 nan 8.380 nan 0.000 0.542 25 E N -1.337 118.868 120.200 0.008 0.000 2.114 25 E HA -0.325 4.025 4.350 -0.000 0.000 0.199 25 E C 1.805 178.413 176.600 0.012 0.000 1.008 25 E CA 2.835 59.237 56.400 0.005 0.000 0.810 25 E CB -0.085 29.614 29.700 -0.002 0.000 0.739 25 E HN 0.668 nan 8.360 nan 0.000 0.456 26 Q N -0.014 119.795 119.800 0.016 0.000 2.398 26 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 26 Q C 0.528 176.547 176.000 0.032 0.000 0.932 26 Q CA 0.838 56.653 55.803 0.020 0.000 0.916 26 Q CB 0.153 28.902 28.738 0.018 0.000 1.024 26 Q HN 0.178 nan 8.270 nan 0.000 0.504 27 N N 0.025 118.749 118.700 0.041 0.000 2.791 27 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 27 N C -0.406 175.151 175.510 0.079 0.000 1.580 27 N CA -0.190 52.899 53.050 0.065 0.000 0.809 27 N CB 1.211 39.745 38.487 0.080 0.000 1.178 27 N HN 0.369 nan 8.380 nan 0.000 0.499 28 K N -0.159 120.282 120.400 0.069 0.000 2.362 28 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 28 K C 0.300 176.971 176.600 0.118 0.000 1.046 28 K CA 0.855 57.187 56.287 0.077 0.000 0.952 28 K CB 0.250 32.783 32.500 0.055 0.000 0.753 28 K HN 0.159 nan 8.250 nan 0.000 0.466 29 T N 0.189 114.824 114.554 0.134 0.000 2.893 29 T HA 0.480 4.830 4.350 -0.000 0.000 0.291 29 T C -1.510 173.346 174.700 0.261 0.000 1.028 29 T CA -0.582 61.624 62.100 0.176 0.000 0.995 29 T CB 1.402 70.332 68.868 0.103 0.000 1.051 29 T HN -0.003 nan 8.240 nan 0.000 0.470 30 F N 2.022 122.084 119.950 0.185 0.000 2.573 30 F HA 0.551 5.077 4.527 -0.001 0.000 0.316 30 F C -0.647 175.324 175.800 0.285 0.000 1.148 30 F CA -0.743 57.395 58.000 0.230 0.000 0.940 30 F CB 1.638 40.803 39.000 0.276 0.000 1.214 30 F HN 0.561 nan 8.300 nan 0.000 0.448 31 E N 5.283 125.242 120.200 -0.402 0.000 2.183 31 E HA 0.351 4.701 4.350 -0.000 0.000 0.271 31 E C -1.811 174.756 176.600 -0.055 0.000 0.919 31 E CA -0.821 55.502 56.400 -0.128 0.000 0.781 31 E CB 1.306 30.911 29.700 -0.158 0.000 1.140 31 E HN 0.500 nan 8.360 nan 0.000 0.402 32 F N 4.207 124.193 119.950 0.059 0.000 2.334 32 F HA 0.504 5.031 4.527 -0.001 0.000 0.365 32 F C -0.263 175.495 175.800 -0.069 0.000 1.124 32 F CA -0.264 57.795 58.000 0.098 0.000 1.166 32 F CB -0.415 38.634 39.000 0.081 0.000 1.355 32 F HN 0.485 nan 8.300 nan 0.000 0.532 43 H N 0.428 119.541 119.070 0.073 0.000 2.472 43 H HA 0.741 5.298 4.556 0.001 0.000 0.335 43 H C -0.095 175.356 175.328 0.205 0.000 1.136 43 H CA -0.244 55.898 56.048 0.157 0.000 1.264 43 H CB 1.786 31.708 29.762 0.266 0.000 1.486 43 H HN 0.526 nan 8.280 nan 0.000 0.517 44 Q N 1.885 121.888 119.800 0.338 0.000 2.345 44 Q HA 0.397 4.737 4.340 -0.000 0.000 0.275 44 Q C -1.636 174.483 176.000 0.198 0.000 1.063 44 Q CA -0.821 55.119 55.803 0.230 0.000 0.819 44 Q CB 2.549 31.342 28.738 0.092 0.000 1.356 44 Q HN 0.518 nan 8.270 nan 0.000 0.418 45 L N 2.360 123.568 121.223 -0.024 0.000 2.319 45 L HA 0.741 5.080 4.340 -0.000 0.000 0.281 45 L C -1.122 175.619 176.870 -0.216 0.000 1.005 45 L CA -0.451 54.173 54.840 -0.360 0.000 0.828 45 L CB 1.386 42.769 42.059 -1.126 0.000 1.227 45 L HN 0.769 nan 8.230 nan 0.000 0.415 46 A N 6.587 129.325 122.820 -0.136 0.000 2.260 46 A HA 0.585 4.905 4.320 -0.000 0.000 0.314 46 A C -0.481 177.068 177.584 -0.059 0.000 1.257 46 A CA -0.556 51.442 52.037 -0.065 0.000 0.871 46 A CB 0.546 19.533 19.000 -0.021 0.000 1.166 46 A HN 0.731 nan 8.150 nan 0.000 0.522 47 L N 2.610 123.811 121.223 -0.036 0.000 2.417 47 L HA 0.378 4.717 4.340 -0.000 0.000 0.268 47 L C 1.139 178.021 176.870 0.020 0.000 1.158 47 L CA -0.719 54.121 54.840 0.000 0.000 0.819 47 L CB 0.664 42.732 42.059 0.016 0.000 1.112 47 L HN 0.812 nan 8.230 nan 0.000 0.458 48 R N 0.396 120.916 120.500 0.034 0.000 2.306 48 R HA 0.239 4.578 4.340 -0.000 0.000 0.183 48 R C 0.255 176.565 176.300 0.017 0.000 0.937 48 R CA 0.732 56.846 56.100 0.025 0.000 1.118 48 R CB 0.237 30.554 30.300 0.028 0.000 1.224 48 R HN 0.799 nan 8.270 nan 0.000 0.597 49 T N -1.875 112.687 114.554 0.013 0.000 2.868 49 T HA 0.679 5.029 4.350 -0.000 0.000 0.306 49 T C -0.803 173.894 174.700 -0.004 0.000 1.224 49 T CA -0.729 61.373 62.100 0.004 0.000 1.012 49 T CB 2.340 71.207 68.868 -0.002 0.000 1.221 49 T HN -0.166 nan 8.240 nan 0.000 0.499 50 V N 1.143 121.056 119.914 -0.002 0.000 2.577 50 V HA 0.764 4.884 4.120 -0.000 0.000 0.303 50 V C -0.012 176.083 176.094 0.001 0.000 1.042 50 V CA -0.734 61.560 62.300 -0.009 0.000 0.872 50 V CB 1.071 32.890 31.823 -0.007 0.000 0.998 50 V HN 1.510 nan 8.190 nan 0.000 0.423 51 C N 3.860 123.169 119.300 0.015 0.000 3.170 51 C HA 0.805 5.265 4.460 -0.000 0.000 0.319 51 C C -0.819 174.170 174.990 -0.002 0.000 1.260 51 C CA -1.106 57.923 59.018 0.019 0.000 1.374 51 C CB 0.625 28.393 27.740 0.047 0.000 1.739 51 C HN 0.784 nan 8.230 nan 0.000 0.479 52 L N 2.298 123.478 121.223 -0.071 0.000 2.379 52 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 52 L C 1.153 177.989 176.870 -0.057 0.000 1.084 52 L CA 0.037 54.767 54.840 -0.184 0.000 0.802 52 L CB 0.803 42.685 42.059 -0.294 0.000 1.175 52 L HN 1.075 nan 8.230 nan 0.000 0.448 53 G N -0.094 108.630 108.800 -0.128 0.000 2.539 53 G HA2 0.108 4.068 3.960 -0.000 0.000 0.258 53 G HA3 0.108 4.068 3.960 -0.000 0.000 0.258 53 G C 0.550 175.447 174.900 -0.006 0.000 1.202 53 G CA -0.307 44.827 45.100 0.056 0.000 0.851 53 G HN 0.854 nan 8.290 nan 0.000 0.556 54 D N 0.234 120.649 120.400 0.025 0.000 2.310 54 D HA -0.075 4.564 4.640 -0.000 0.000 0.212 54 D C 1.272 177.565 176.300 -0.012 0.000 0.965 54 D CA 0.758 54.756 54.000 -0.003 0.000 0.879 54 D CB 0.236 41.038 40.800 0.003 0.000 0.921 54 D HN 0.227 nan 8.370 nan 0.000 0.510 55 K N 0.274 120.669 120.400 -0.008 0.000 2.358 55 K HA 0.346 4.666 4.320 -0.000 0.000 0.197 55 K C 0.442 177.035 176.600 -0.013 0.000 1.025 55 K CA -0.172 56.110 56.287 -0.008 0.000 1.104 55 K CB 0.605 33.106 32.500 0.001 0.000 0.855 55 K HN 0.208 nan 8.250 nan 0.000 0.531 56 A N 1.774 124.573 122.820 -0.035 0.000 2.462 56 A HA 0.078 4.397 4.320 -0.000 0.000 0.243 56 A C 0.217 177.816 177.584 0.026 0.000 1.076 56 A CA -0.130 51.895 52.037 -0.020 0.000 0.773 56 A CB 0.083 18.992 19.000 -0.151 0.000 1.010 56 A HN 0.178 nan 8.150 nan 0.000 0.493 57 K N 1.032 121.487 120.400 0.092 0.000 2.489 57 K HA -0.045 4.275 4.320 -0.000 0.000 0.278 57 K C -0.286 176.364 176.600 0.084 0.000 1.000 57 K CA 0.131 56.459 56.287 0.068 0.000 1.012 57 K CB 0.317 32.845 32.500 0.047 0.000 0.903 57 K HN 0.684 nan 8.250 nan 0.000 0.485 58 D N 4.712 125.117 120.400 0.009 0.000 2.597 58 D HA -0.010 4.629 4.640 -0.000 0.000 0.228 58 D C -0.703 175.548 176.300 -0.081 0.000 1.120 58 D CA 0.208 54.186 54.000 -0.037 0.000 1.083 58 D CB -0.189 40.577 40.800 -0.056 0.000 1.116 58 D HN 0.550 nan 8.370 nan 0.000 0.487 59 E N -0.178 119.993 120.200 -0.048 0.000 2.458 59 E HA 0.323 4.672 4.350 -0.000 0.000 0.278 59 E C -0.793 175.745 176.600 -0.103 0.000 1.004 59 E CA -1.017 55.298 56.400 -0.142 0.000 0.823 59 E CB 0.336 29.990 29.700 -0.076 0.000 1.396 59 E HN -0.047 nan 8.360 nan 0.000 0.463 60 F N 0.962 120.943 119.950 0.053 0.000 2.484 60 F HA 0.232 4.759 4.527 -0.000 0.000 0.360 60 F C 0.255 176.068 175.800 0.021 0.000 1.101 60 F CA 0.284 58.331 58.000 0.079 0.000 1.251 60 F CB 0.472 39.490 39.000 0.030 0.000 1.132 60 F HN 0.365 nan 8.300 nan 0.000 0.570 61 H N 3.425 122.605 119.070 0.184 0.000 2.489 61 H HA 0.595 5.151 4.556 -0.000 0.000 0.343 61 H C -0.632 174.757 175.328 0.102 0.000 1.086 61 H CA -0.608 55.497 56.048 0.096 0.000 1.198 61 H CB 1.383 31.165 29.762 0.033 0.000 1.490 61 H HN 0.405 nan 8.280 nan 0.000 0.504 62 I N 3.056 123.718 120.570 0.154 0.000 2.466 62 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 62 I C -0.769 175.411 176.117 0.105 0.000 1.026 62 I CA -0.990 60.379 61.300 0.114 0.000 1.078 62 I CB 2.059 40.102 38.000 0.071 0.000 1.249 62 I HN 0.269 nan 8.210 nan 0.000 0.429 63 V N 7.391 127.372 119.914 0.111 0.000 2.513 63 V HA 0.602 4.721 4.120 -0.000 0.000 0.299 63 V C -0.557 175.621 176.094 0.140 0.000 1.035 63 V CA 0.047 62.425 62.300 0.130 0.000 0.889 63 V CB 1.818 33.716 31.823 0.126 0.000 0.988 63 V HN 0.902 nan 8.190 nan 0.000 0.440 64 E N 6.151 126.445 120.200 0.158 0.000 2.343 64 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 64 E C -1.330 175.367 176.600 0.162 0.000 0.895 64 E CA -1.057 55.424 56.400 0.135 0.000 0.767 64 E CB 2.627 32.377 29.700 0.084 0.000 1.248 64 E HN 0.599 nan 8.360 nan 0.000 0.440 65 I N 1.801 122.435 120.570 0.107 0.000 2.385 65 I HA 0.278 4.448 4.170 -0.000 0.000 0.294 65 I C -0.672 175.431 176.117 -0.023 0.000 0.988 65 I CA -1.153 60.151 61.300 0.005 0.000 1.265 65 I CB 1.746 39.734 38.000 -0.020 0.000 1.388 65 I HN 0.343 nan 8.210 nan 0.000 0.480 66 V N 4.453 124.328 119.914 -0.065 0.000 2.495 66 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 66 V C -0.021 176.037 176.094 -0.059 0.000 1.031 66 V CA -0.481 61.795 62.300 -0.040 0.000 0.871 66 V CB 1.672 33.484 31.823 -0.019 0.000 0.988 66 V HN 0.875 nan 8.190 nan 0.000 0.432 67 T N 1.174 115.705 114.554 -0.039 0.000 2.909 67 T HA 0.901 5.250 4.350 -0.000 0.000 0.299 67 T C -0.422 174.262 174.700 -0.026 0.000 1.073 67 T CA -0.299 61.778 62.100 -0.038 0.000 0.999 67 T CB 1.878 70.726 68.868 -0.033 0.000 1.098 67 T HN 1.053 nan 8.240 nan 0.000 0.477 74 K N 0.485 120.880 120.400 -0.008 0.000 2.618 74 K HA 0.385 4.705 4.320 -0.000 0.000 0.322 74 K C -1.102 175.495 176.600 -0.004 0.000 1.267 74 K CA -0.101 56.183 56.287 -0.005 0.000 1.083 74 K CB 0.635 33.131 32.500 -0.007 0.000 1.386 74 K HN 0.492 nan 8.250 nan 0.000 0.509 75 S N -0.019 115.683 115.700 0.003 0.000 2.480 75 S HA 0.789 5.259 4.470 -0.000 0.000 0.286 75 S C -0.106 174.504 174.600 0.016 0.000 1.180 75 S CA -0.742 57.465 58.200 0.010 0.000 1.075 75 S CB 1.589 64.798 63.200 0.016 0.000 0.996 75 S HN 0.844 nan 8.310 nan 0.000 0.487 76 V N 4.357 124.285 119.914 0.023 0.000 2.380 76 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 76 V C -2.556 173.567 176.094 0.048 0.000 1.015 76 V CA -1.968 60.349 62.300 0.030 0.000 0.834 76 V CB 1.200 33.038 31.823 0.026 0.000 1.009 76 V HN 0.744 nan 8.190 nan 0.000 0.428 77 P HA 0.209 nan 4.420 nan 0.000 0.264 77 P C 0.751 178.087 177.300 0.059 0.000 1.193 77 P CA 0.266 63.398 63.100 0.054 0.000 0.763 77 P CB 0.506 32.227 31.700 0.034 0.000 0.810 78 I N 0.473 121.090 120.570 0.080 0.000 4.403 78 I HA 0.647 4.816 4.170 -0.000 0.000 0.331 78 I C 0.205 176.363 176.117 0.068 0.000 1.327 78 I CA -0.232 61.115 61.300 0.077 0.000 1.175 78 I CB 0.658 38.722 38.000 0.107 0.000 1.165 78 I HN 0.153 nan 8.210 nan 0.000 0.413 79 A N 0.600 123.462 122.820 0.071 0.000 2.577 79 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 79 A C -0.779 176.851 177.584 0.078 0.000 1.060 79 A CA -0.302 51.775 52.037 0.066 0.000 0.697 79 A CB 1.398 20.436 19.000 0.062 0.000 1.281 79 A HN 0.078 nan 8.150 nan 0.000 0.402 80 T N 2.699 117.302 114.554 0.082 0.000 2.847 80 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 80 T C -0.585 174.212 174.700 0.162 0.000 0.998 80 T CA -0.119 62.053 62.100 0.120 0.000 0.967 80 T CB 0.275 69.184 68.868 0.068 0.000 0.954 80 T HN 0.508 nan 8.240 nan 0.000 0.441 81 L N 2.423 123.766 121.223 0.199 0.000 2.301 81 L HA 0.780 5.120 4.340 -0.000 0.000 0.264 81 L C -0.326 176.653 176.870 0.182 0.000 1.016 81 L CA -1.139 53.790 54.840 0.147 0.000 0.821 81 L CB 2.321 44.404 42.059 0.040 0.000 1.346 81 L HN 0.408 nan 8.230 nan 0.000 0.429 82 K N 1.075 121.504 120.400 0.048 0.000 2.587 82 K HA 0.290 4.610 4.320 -0.000 0.000 0.256 82 K C -2.479 174.064 176.600 -0.095 0.000 0.974 82 K CA -1.182 55.063 56.287 -0.071 0.000 0.855 82 K CB 2.574 34.879 32.500 -0.325 0.000 1.292 82 K HN 0.039 nan 8.250 nan 0.000 0.444 83 P HA -0.286 nan 4.420 nan 0.000 0.219 83 P C 0.865 178.122 177.300 -0.071 0.000 1.161 83 P CA 1.951 64.995 63.100 -0.093 0.000 0.909 83 P CB 0.191 31.839 31.700 -0.087 0.000 0.793 84 S N -2.881 112.769 115.700 -0.083 0.000 2.603 84 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 84 S C 1.543 176.111 174.600 -0.052 0.000 0.967 84 S CA 0.365 58.527 58.200 -0.065 0.000 0.920 84 S CB -0.684 62.474 63.200 -0.070 0.000 0.773 84 S HN -0.058 nan 8.310 nan 0.000 0.529 85 I N -0.080 120.458 120.570 -0.054 0.000 3.570 85 I HA 0.451 4.621 4.170 -0.000 0.000 0.270 85 I C 0.470 176.594 176.117 0.012 0.000 1.162 85 I CA 0.380 61.673 61.300 -0.011 0.000 1.413 85 I CB -0.268 37.739 38.000 0.012 0.000 1.437 85 I HN 0.307 nan 8.210 nan 0.000 0.457 86 L N 4.155 125.386 121.223 0.013 0.000 2.595 86 L HA 0.283 4.623 4.340 -0.000 0.000 0.259 86 L C -2.078 174.792 176.870 0.001 0.000 1.033 86 L CA -0.898 53.955 54.840 0.021 0.000 0.901 86 L CB 2.147 44.238 42.059 0.054 0.000 1.151 86 L HN -0.113 nan 8.230 nan 0.000 0.453 87 P HA -0.075 nan 4.420 nan 0.000 0.230 87 P C 0.093 177.374 177.300 -0.031 0.000 1.158 87 P CA 0.770 63.846 63.100 -0.039 0.000 0.769 87 P CB 0.328 32.007 31.700 -0.035 0.000 0.807 88 M N -2.896 116.698 119.600 -0.010 0.000 2.880 88 M HA 0.779 5.259 4.480 -0.000 0.000 0.269 88 M C -2.285 174.019 176.300 0.008 0.000 1.248 88 M CA -1.174 54.124 55.300 -0.003 0.000 0.821 88 M CB 2.273 34.872 32.600 -0.002 0.000 1.650 88 M HN -0.251 nan 8.290 nan 0.000 0.479 89 A N 0.588 123.414 122.820 0.010 0.000 2.547 89 A HA 0.757 5.077 4.320 -0.000 0.000 0.297 89 A C -1.080 176.512 177.584 0.013 0.000 1.056 89 A CA -0.628 51.418 52.037 0.015 0.000 0.688 89 A CB 1.915 20.929 19.000 0.024 0.000 1.282 89 A HN 0.769 nan 8.150 nan 0.000 0.400 90 T N 4.190 118.752 114.554 0.013 0.000 2.743 90 T HA 0.442 4.791 4.350 -0.000 0.000 0.293 90 T C 0.176 174.886 174.700 0.016 0.000 0.945 90 T CA -0.185 61.922 62.100 0.012 0.000 1.030 90 T CB 0.174 69.047 68.868 0.010 0.000 0.912 90 T HN 0.522 nan 8.240 nan 0.000 0.483 91 M N 3.816 123.426 119.600 0.018 0.000 2.216 91 M HA 0.436 4.916 4.480 -0.000 0.000 0.356 91 M C -0.478 175.834 176.300 0.019 0.000 1.205 91 M CA -0.641 54.673 55.300 0.022 0.000 1.122 91 M CB 0.942 33.558 32.600 0.026 0.000 1.571 91 M HN 0.241 nan 8.290 nan 0.000 0.464 92 V N 1.127 121.053 119.914 0.020 0.000 2.638 92 V HA 0.638 4.757 4.120 -0.000 0.000 0.306 92 V C 0.835 176.939 176.094 0.017 0.000 1.052 92 V CA -0.347 61.962 62.300 0.016 0.000 0.885 92 V CB 1.635 33.467 31.823 0.014 0.000 0.999 92 V HN 1.083 nan 8.190 nan 0.000 0.424 93 G N 4.373 113.181 108.800 0.014 0.000 2.203 93 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.263 93 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.263 93 G C 0.009 174.919 174.900 0.016 0.000 1.012 93 G CA 0.440 45.548 45.100 0.013 0.000 0.749 93 G HN 0.650 nan 8.290 nan 0.000 0.512 94 I N 0.812 121.394 120.570 0.019 0.000 2.307 94 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 94 I C 0.084 176.209 176.117 0.013 0.000 1.054 94 I CA -0.237 61.078 61.300 0.025 0.000 1.218 94 I CB 1.043 39.068 38.000 0.042 0.000 1.398 94 I HN 0.094 nan 8.210 nan 0.000 0.475 95 E N 6.696 126.903 120.200 0.011 0.000 2.176 95 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 95 E C -1.211 175.397 176.600 0.012 0.000 0.893 95 E CA -0.517 55.885 56.400 0.002 0.000 0.761 95 E CB 2.156 31.861 29.700 0.008 0.000 1.133 95 E HN 0.430 nan 8.360 nan 0.000 0.409 96 L N 1.834 123.058 121.223 0.002 0.000 2.342 96 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 96 L C -0.206 176.726 176.870 0.103 0.000 1.008 96 L CA -0.901 53.957 54.840 0.031 0.000 0.818 96 L CB 2.148 44.211 42.059 0.005 0.000 1.296 96 L HN 0.401 nan 8.230 nan 0.000 0.427 97 T N 3.003 117.626 114.554 0.115 0.000 2.749 97 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 97 T C -2.368 172.433 174.700 0.170 0.000 0.970 97 T CA -1.092 61.100 62.100 0.154 0.000 0.980 97 T CB 1.042 69.961 68.868 0.085 0.000 0.924 97 T HN 0.354 nan 8.240 nan 0.000 0.456 98 P HA 0.225 nan 4.420 nan 0.000 0.270 98 P C -2.699 174.562 177.300 -0.065 0.000 1.223 98 P CA -1.184 61.901 63.100 -0.025 0.000 0.785 98 P CB -0.328 31.020 31.700 -0.587 0.000 0.923 99 P HA 0.289 nan 4.420 nan 0.000 0.286 99 P C -1.048 176.225 177.300 -0.044 0.000 1.261 99 P CA -0.437 62.586 63.100 -0.129 0.000 0.821 99 P CB 0.867 32.484 31.700 -0.139 0.000 1.013 100 V N -0.388 119.521 119.914 -0.008 0.000 2.808 100 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 100 V C -0.310 175.647 176.094 -0.230 0.000 1.099 100 V CA -0.549 61.672 62.300 -0.132 0.000 0.920 100 V CB 1.772 33.472 31.823 -0.204 0.000 1.014 100 V HN 0.495 nan 8.190 nan 0.000 0.425 101 T N 4.055 118.439 114.554 -0.283 0.000 2.797 101 T HA 0.729 5.079 4.350 -0.000 0.000 0.279 101 T C -0.804 173.725 174.700 -0.284 0.000 0.991 101 T CA -0.032 61.956 62.100 -0.187 0.000 0.979 101 T CB 0.920 69.748 68.868 -0.066 0.000 0.943 101 T HN 0.428 nan 8.240 nan 0.000 0.444 102 F N 2.300 122.377 119.950 0.213 0.000 2.427 102 F HA 0.588 5.114 4.527 -0.001 0.000 0.346 102 F C 0.697 176.592 175.800 0.159 0.000 1.120 102 F CA -1.023 57.093 58.000 0.193 0.000 1.033 102 F CB 1.386 40.542 39.000 0.258 0.000 1.126 102 F HN 0.239 nan 8.300 nan 0.000 0.462 103 R N 3.223 123.883 120.500 0.267 0.000 2.599 103 R HA 0.569 4.909 4.340 -0.000 0.000 0.295 103 R C -1.563 174.828 176.300 0.151 0.000 0.963 103 R CA -1.058 55.148 56.100 0.177 0.000 0.883 103 R CB 1.390 31.755 30.300 0.108 0.000 1.171 103 R HN 0.661 nan 8.270 nan 0.000 0.450 104 L N 5.238 126.534 121.223 0.121 0.000 2.356 104 L HA 0.187 4.527 4.340 -0.000 0.000 0.282 104 L C 1.164 178.071 176.870 0.060 0.000 1.132 104 L CA 0.555 55.450 54.840 0.091 0.000 0.923 104 L CB 0.345 42.448 42.059 0.074 0.000 1.278 104 L HN 0.777 nan 8.230 nan 0.000 0.436 105 K N 3.021 123.457 120.400 0.061 0.000 2.097 105 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 105 K C 0.296 176.906 176.600 0.017 0.000 1.049 105 K CA 1.164 57.475 56.287 0.039 0.000 0.933 105 K CB 0.215 32.740 32.500 0.042 0.000 0.717 105 K HN 0.697 nan 8.250 nan 0.000 0.442 106 A N -0.796 122.028 122.820 0.007 0.000 2.594 106 A HA 0.589 4.908 4.320 -0.000 0.000 0.295 106 A C -0.752 176.743 177.584 -0.149 0.000 1.071 106 A CA -0.157 51.856 52.037 -0.040 0.000 0.685 106 A CB 1.618 20.613 19.000 -0.008 0.000 1.285 106 A HN 0.337 nan 8.150 nan 0.000 0.405 107 G N -0.297 108.332 108.800 -0.284 0.000 2.697 107 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 107 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 107 G C 0.617 175.272 174.900 -0.408 0.000 1.179 107 G CA 0.383 45.033 45.100 -0.748 0.000 0.765 107 G HN 2.210 nan 8.290 nan 0.000 0.649 108 S N 0.768 116.288 115.700 -0.300 0.000 2.414 108 S HA 0.450 4.920 4.470 -0.000 0.000 0.227 108 S C 2.113 176.761 174.600 0.080 0.000 1.022 108 S CA 1.496 59.675 58.200 -0.034 0.000 0.958 108 S CB -0.261 62.945 63.200 0.010 0.000 0.797 108 S HN 2.930 nan 8.310 nan 0.000 0.493 109 G N 1.644 110.639 108.800 0.325 0.000 2.725 109 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 109 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 109 G C -3.125 171.776 174.900 0.002 0.000 1.357 109 G CA -0.514 44.666 45.100 0.133 0.000 0.866 109 G HN 0.499 nan 8.290 nan 0.000 0.548 110 P HA 0.456 nan 4.420 nan 0.000 0.275 110 P C -0.410 176.571 177.300 -0.531 0.000 1.228 110 P CA -0.117 62.779 63.100 -0.340 0.000 0.786 110 P CB 1.389 32.824 31.700 -0.442 0.000 0.927 111 L N 3.869 124.787 121.223 -0.509 0.000 2.356 111 L HA 0.480 4.820 4.340 -0.000 0.000 0.277 111 L C -1.149 175.418 176.870 -0.505 0.000 0.996 111 L CA -0.887 53.691 54.840 -0.438 0.000 0.822 111 L CB 1.004 42.970 42.059 -0.154 0.000 1.256 111 L HN 0.262 nan 8.230 nan 0.000 0.413 112 Y N 4.962 125.181 120.300 -0.134 0.000 2.420 112 Y HA 0.615 5.165 4.550 -0.001 0.000 0.334 112 Y C -0.048 175.728 175.900 -0.206 0.000 1.094 112 Y CA -0.783 57.203 58.100 -0.192 0.000 1.126 112 Y CB 1.691 40.043 38.460 -0.181 0.000 1.217 112 Y HN 0.341 nan 8.280 nan 0.000 0.462 113 I N 2.622 123.106 120.570 -0.143 0.000 2.466 113 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 113 I C -0.648 175.334 176.117 -0.225 0.000 1.026 113 I CA -0.626 60.559 61.300 -0.192 0.000 1.078 113 I CB 1.935 39.741 38.000 -0.324 0.000 1.249 113 I HN 0.646 nan 8.210 nan 0.000 0.429 114 S N 4.007 119.670 115.700 -0.060 0.000 2.621 114 S HA 0.999 5.469 4.470 -0.000 0.000 0.302 114 S C -0.329 174.392 174.600 0.203 0.000 1.093 114 S CA -0.602 57.597 58.200 -0.001 0.000 1.017 114 S CB 2.489 65.672 63.200 -0.027 0.000 1.077 114 S HN 0.970 nan 8.310 nan 0.000 0.517 115 G N 0.298 109.296 108.800 0.331 0.000 2.495 115 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 115 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 115 G C -2.293 172.741 174.900 0.223 0.000 1.397 115 G CA -0.852 44.402 45.100 0.256 0.000 0.790 115 G HN 0.719 nan 8.290 nan 0.000 0.486 116 Q N 0.047 119.903 119.800 0.093 0.000 2.341 116 Q HA 0.351 4.691 4.340 -0.000 0.000 0.268 116 Q C -1.319 174.722 176.000 0.068 0.000 1.013 116 Q CA -0.850 55.013 55.803 0.099 0.000 0.798 116 Q CB 2.250 31.022 28.738 0.056 0.000 1.253 116 Q HN 0.618 nan 8.270 nan 0.000 0.457 117 H N 2.582 121.661 119.070 0.015 0.000 2.640 117 H HA 0.433 4.989 4.556 0.000 0.000 0.297 117 H C -0.889 174.494 175.328 0.092 0.000 1.073 117 H CA -0.584 55.465 56.048 0.001 0.000 1.305 117 H CB 0.424 30.239 29.762 0.089 0.000 1.404 117 H HN 0.426 nan 8.280 nan 0.000 0.459 118 V N 2.762 122.598 119.914 -0.131 0.000 2.994 118 V HA 1.028 5.148 4.120 -0.000 0.000 0.318 118 V C -0.578 175.370 176.094 -0.243 0.000 1.085 118 V CA -0.056 62.142 62.300 -0.169 0.000 0.998 118 V CB 1.322 33.109 31.823 -0.060 0.000 1.063 118 V HN 1.058 nan 8.190 nan 0.000 0.447 119 A N 0.000 122.694 122.820 -0.210 0.000 2.254 119 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 119 A CA 0.000 51.862 52.037 -0.292 0.000 0.836 119 A CB 0.000 18.767 19.000 -0.388 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486