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 1kpt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGINcRGSSQ cGLSGGNLMV RIRDQAcGNQ GQTWcPGERR AKVcGTGNSI DATA SEQUENCE SAYVQSTNNc ISGTEAcRHL TNLVNHGcRV cGSDPLYAGN DVSRGQLTVN DATA SEQUENCE YVNSc 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.856 176.870 -0.024 0.000 1.165 1 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 1 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 2 G N 3.507 112.287 108.800 -0.033 0.000 2.940 2 G HA2 0.422 4.382 3.960 0.000 0.000 0.164 2 G HA3 0.422 4.382 3.960 0.000 0.000 0.164 2 G C -0.174 174.666 174.900 -0.100 0.000 1.326 2 G CA -0.684 44.381 45.100 -0.058 0.000 1.020 2 G HN 0.846 nan 8.290 nan 0.000 0.586 3 I N 1.403 121.876 120.570 -0.163 0.000 2.845 3 I HA 0.162 4.332 4.170 0.000 0.000 0.296 3 I C -0.239 175.706 176.117 -0.286 0.000 1.216 3 I CA 0.179 61.308 61.300 -0.284 0.000 1.438 3 I CB -0.012 37.718 38.000 -0.451 0.000 1.342 3 I HN 0.797 nan 8.210 nan 0.000 0.577 4 N N 4.295 122.879 118.700 -0.193 0.000 2.927 4 N HA 0.332 5.072 4.740 0.000 0.000 0.248 4 N C -1.178 174.342 175.510 0.017 0.000 1.443 4 N CA -0.922 52.107 53.050 -0.034 0.000 0.870 4 N CB 1.201 39.681 38.487 -0.011 0.000 1.444 4 N HN 0.402 nan 8.380 nan 0.000 0.519 5 c N -0.073 118.572 118.600 0.075 0.000 2.563 5 c HA 0.394 4.964 4.570 0.000 0.000 0.307 5 c C 0.569 174.678 174.090 0.033 0.000 1.371 5 c CA -0.484 55.881 56.329 0.060 0.000 1.772 5 c CB -2.072 40.486 42.510 0.080 0.000 2.283 5 c HN 0.469 nan 8.230 nan 0.000 0.570 6 R N 1.307 121.819 120.500 0.020 0.000 2.643 6 R HA 0.491 4.831 4.340 0.000 0.000 0.270 6 R C 0.606 176.917 176.300 0.018 0.000 1.061 6 R CA 0.858 56.968 56.100 0.017 0.000 1.107 6 R CB 0.389 30.695 30.300 0.011 0.000 0.999 6 R HN 0.594 nan 8.270 nan 0.000 0.460 7 G N -0.139 108.676 108.800 0.024 0.000 2.441 7 G HA2 0.133 4.093 3.960 0.000 0.000 0.294 7 G HA3 0.133 4.093 3.960 0.000 0.000 0.294 7 G C -1.262 173.658 174.900 0.034 0.000 1.393 7 G CA -0.722 44.401 45.100 0.038 0.000 0.796 7 G HN 0.494 nan 8.290 nan 0.000 0.494 8 S N -0.752 114.978 115.700 0.050 0.000 2.568 8 S HA 0.306 4.777 4.470 0.000 0.000 0.282 8 S C 2.054 176.632 174.600 -0.037 0.000 1.338 8 S CA 0.774 58.980 58.200 0.011 0.000 1.045 8 S CB 0.685 63.902 63.200 0.029 0.000 0.873 8 S HN 1.741 nan 8.310 nan 0.000 0.516 9 S N 3.458 119.120 115.700 -0.063 0.000 2.420 9 S HA -0.166 4.304 4.470 0.000 0.000 0.237 9 S C 1.601 176.132 174.600 -0.114 0.000 1.023 9 S CA 0.879 59.036 58.200 -0.072 0.000 0.991 9 S CB -0.480 62.679 63.200 -0.069 0.000 0.792 9 S HN 0.794 nan 8.310 nan 0.000 0.488 10 Q N 0.869 120.536 119.800 -0.222 0.000 2.170 10 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 10 Q C 2.547 178.466 176.000 -0.136 0.000 0.976 10 Q CA 1.169 56.771 55.803 -0.335 0.000 0.858 10 Q CB -1.490 26.657 28.738 -0.985 0.000 0.907 10 Q HN 0.704 nan 8.270 nan 0.000 0.433 11 c N 0.228 118.799 118.600 -0.048 0.000 2.398 11 c HA -0.138 4.432 4.570 0.000 0.000 0.276 11 c C 2.682 176.781 174.090 0.014 0.000 1.222 11 c CA 1.042 57.390 56.329 0.031 0.000 1.746 11 c CB -1.484 41.051 42.510 0.042 0.000 2.039 11 c HN 0.688 nan 8.230 nan 0.000 0.470 12 G N -0.244 108.551 108.800 -0.009 0.000 2.471 12 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 12 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 12 G C 1.325 176.220 174.900 -0.008 0.000 1.125 12 G CA 0.531 45.627 45.100 -0.006 0.000 0.775 12 G HN 0.424 nan 8.290 nan 0.000 0.548 13 L N 1.234 122.446 121.223 -0.019 0.000 2.209 13 L HA 0.193 4.533 4.340 0.000 0.000 0.207 13 L C 1.670 178.545 176.870 0.008 0.000 1.094 13 L CA 0.374 55.206 54.840 -0.013 0.000 0.790 13 L CB -0.395 41.644 42.059 -0.034 0.000 0.932 13 L HN -0.048 nan 8.230 nan 0.000 0.447 14 S N -0.078 115.636 115.700 0.024 0.000 2.560 14 S HA 0.436 4.906 4.470 0.000 0.000 0.284 14 S C 0.514 175.133 174.600 0.032 0.000 1.327 14 S CA -0.194 58.032 58.200 0.043 0.000 1.055 14 S CB 0.724 63.966 63.200 0.070 0.000 0.868 14 S HN 0.324 nan 8.310 nan 0.000 0.506 15 G N 0.202 109.021 108.800 0.031 0.000 2.434 15 G HA2 0.679 4.639 3.960 0.000 0.000 0.330 15 G HA3 0.679 4.639 3.960 0.000 0.000 0.330 15 G C 0.205 175.121 174.900 0.026 0.000 1.155 15 G CA -0.134 44.980 45.100 0.024 0.000 0.917 15 G HN 1.182 nan 8.290 nan 0.000 0.493 16 G N 0.126 108.939 108.800 0.021 0.000 2.756 16 G HA2 -0.165 3.795 3.960 0.000 0.000 0.678 16 G HA3 -0.165 3.795 3.960 0.000 0.000 0.678 16 G C -0.193 174.720 174.900 0.022 0.000 1.349 16 G CA -0.242 44.870 45.100 0.020 0.000 0.847 16 G HN 0.996 nan 8.290 nan 0.000 0.548 17 N N 0.728 119.440 118.700 0.021 0.000 2.868 17 N HA 0.297 5.037 4.740 0.000 0.000 0.252 17 N C 1.855 177.381 175.510 0.027 0.000 1.130 17 N CA -0.317 52.746 53.050 0.022 0.000 1.026 17 N CB 0.022 38.520 38.487 0.017 0.000 1.335 17 N HN 0.497 nan 8.380 nan 0.000 0.516 18 L N 1.363 122.605 121.223 0.033 0.000 2.093 18 L HA -0.146 4.194 4.340 0.000 0.000 0.208 18 L C 2.152 179.046 176.870 0.040 0.000 1.085 18 L CA 0.815 55.678 54.840 0.040 0.000 0.755 18 L CB -0.253 41.835 42.059 0.049 0.000 0.904 18 L HN 0.425 nan 8.230 nan 0.000 0.435 19 M N -0.019 119.603 119.600 0.036 0.000 2.108 19 M HA -0.167 4.313 4.480 0.000 0.000 0.261 19 M C 2.086 178.403 176.300 0.029 0.000 1.066 19 M CA 1.793 57.113 55.300 0.033 0.000 1.107 19 M CB -0.407 32.209 32.600 0.028 0.000 1.356 19 M HN -0.051 nan 8.290 nan 0.000 0.406 20 V N 0.005 119.935 119.914 0.026 0.000 2.343 20 V HA -0.282 3.839 4.120 0.000 0.000 0.247 20 V C 2.400 178.510 176.094 0.027 0.000 1.051 20 V CA 2.032 64.345 62.300 0.022 0.000 1.036 20 V CB -0.683 31.151 31.823 0.018 0.000 0.654 20 V HN 0.471 nan 8.190 nan 0.000 0.451 21 R N -0.479 120.040 120.500 0.032 0.000 2.096 21 R HA -0.067 4.273 4.340 0.000 0.000 0.235 21 R C 2.238 178.568 176.300 0.049 0.000 1.127 21 R CA 1.549 57.671 56.100 0.036 0.000 0.968 21 R CB -0.358 29.963 30.300 0.035 0.000 0.861 21 R HN 0.440 nan 8.270 nan 0.000 0.440 22 I N 0.390 120.995 120.570 0.057 0.000 2.252 22 I HA -0.255 3.915 4.170 0.000 0.000 0.245 22 I C 2.834 179.002 176.117 0.084 0.000 1.102 22 I CA 0.882 62.232 61.300 0.083 0.000 1.385 22 I CB -0.263 37.790 38.000 0.088 0.000 1.064 22 I HN 0.129 nan 8.210 nan 0.000 0.414 23 R N 1.279 121.808 120.500 0.049 0.000 2.083 23 R HA -0.211 4.129 4.340 0.000 0.000 0.237 23 R C 1.656 177.978 176.300 0.037 0.000 1.137 23 R CA 2.120 58.237 56.100 0.027 0.000 0.951 23 R CB -0.593 29.711 30.300 0.007 0.000 0.851 23 R HN 0.300 nan 8.270 nan 0.000 0.434 24 D N 0.747 121.169 120.400 0.038 0.000 2.123 24 D HA -0.174 4.466 4.640 0.000 0.000 0.196 24 D C 2.129 178.462 176.300 0.054 0.000 0.992 24 D CA 1.258 55.280 54.000 0.037 0.000 0.833 24 D CB -0.219 40.599 40.800 0.031 0.000 0.954 24 D HN 0.422 nan 8.370 nan 0.000 0.455 25 Q N 0.213 120.057 119.800 0.073 0.000 2.050 25 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 25 Q C 2.273 178.354 176.000 0.135 0.000 0.980 25 Q CA 1.517 57.376 55.803 0.093 0.000 0.840 25 Q CB -0.173 28.626 28.738 0.103 0.000 0.898 25 Q HN 0.245 nan 8.270 nan 0.000 0.424 26 A N 0.302 123.229 122.820 0.178 0.000 1.902 26 A HA -0.184 4.136 4.320 0.000 0.000 0.217 26 A C 2.266 179.921 177.584 0.119 0.000 1.181 26 A CA 1.342 53.518 52.037 0.232 0.000 0.623 26 A CB -0.841 18.249 19.000 0.150 0.000 0.818 26 A HN 0.512 nan 8.150 nan 0.000 0.443 27 c N -1.024 117.610 118.600 0.057 0.000 2.448 27 c HA 0.145 4.715 4.570 0.000 0.000 0.280 27 c C 2.662 176.775 174.090 0.037 0.000 1.398 27 c CA 0.301 56.645 56.329 0.026 0.000 1.774 27 c CB -1.354 41.158 42.510 0.003 0.000 1.888 27 c HN 0.707 nan 8.230 nan 0.000 0.519 28 G N -0.115 108.716 108.800 0.051 0.000 2.880 28 G HA2 -0.040 3.920 3.960 0.000 0.000 0.209 28 G HA3 -0.040 3.920 3.960 0.000 0.000 0.209 28 G C 0.565 175.497 174.900 0.054 0.000 1.157 28 G CA 0.394 45.520 45.100 0.044 0.000 0.779 28 G HN 0.503 nan 8.290 nan 0.000 0.539 29 N N 0.204 118.952 118.700 0.079 0.000 2.687 29 N HA 0.129 4.869 4.740 0.000 0.000 0.275 29 N C 0.982 176.564 175.510 0.121 0.000 1.789 29 N CA -0.303 52.799 53.050 0.088 0.000 0.806 29 N CB 0.464 39.005 38.487 0.090 0.000 1.256 29 N HN 0.151 nan 8.380 nan 0.000 0.500 30 Q N -0.788 119.065 119.800 0.088 0.000 2.488 30 Q HA 0.101 4.442 4.340 0.000 0.000 0.211 30 Q C 1.559 177.616 176.000 0.094 0.000 0.967 30 Q CA 0.873 56.728 55.803 0.088 0.000 0.926 30 Q CB 0.354 29.116 28.738 0.039 0.000 0.992 30 Q HN 0.521 nan 8.270 nan 0.000 0.506 31 G N 1.465 110.316 108.800 0.085 0.000 2.448 31 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 31 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 31 G C 0.519 175.475 174.900 0.094 0.000 1.135 31 G CA -0.114 45.030 45.100 0.073 0.000 0.784 31 G HN 0.401 nan 8.290 nan 0.000 0.543 32 Q N 0.663 120.538 119.800 0.125 0.000 2.352 32 Q HA 0.409 4.750 4.340 0.000 0.000 0.260 32 Q C -0.961 175.175 176.000 0.226 0.000 0.976 32 Q CA -0.108 55.769 55.803 0.122 0.000 0.881 32 Q CB 0.674 29.445 28.738 0.056 0.000 1.235 32 Q HN -0.020 nan 8.270 nan 0.000 0.419 33 T N 2.131 116.784 114.554 0.166 0.000 2.907 33 T HA 0.303 4.653 4.350 0.000 0.000 0.284 33 T C -1.139 173.723 174.700 0.269 0.000 1.004 33 T CA -0.428 61.816 62.100 0.239 0.000 1.063 33 T CB 0.357 69.307 68.868 0.136 0.000 0.992 33 T HN 0.489 nan 8.240 nan 0.000 0.483 34 W N 1.956 123.274 121.300 0.030 0.000 2.294 34 W HA 0.511 5.172 4.660 0.000 0.000 0.314 34 W C -0.244 176.298 176.519 0.037 0.000 1.044 34 W CA -0.963 56.403 57.345 0.034 0.000 1.284 34 W CB 0.417 29.898 29.460 0.035 0.000 1.231 34 W HN 0.559 nan 8.180 nan 0.000 0.419 35 c N 4.311 123.016 118.600 0.175 0.000 2.349 35 c HA 0.527 5.097 4.570 0.000 0.000 0.361 35 c C -1.783 172.386 174.090 0.132 0.000 1.189 35 c CA -1.570 54.837 56.329 0.130 0.000 2.155 35 c CB 1.246 43.799 42.510 0.072 0.000 2.336 35 c HN 0.361 nan 8.230 nan 0.000 0.540 36 P HA 0.176 nan 4.420 nan 0.000 0.260 36 P C 0.753 178.107 177.300 0.090 0.000 1.172 36 P CA 2.101 65.273 63.100 0.120 0.000 0.760 36 P CB 0.065 31.820 31.700 0.091 0.000 0.773 37 G N 2.246 111.120 108.800 0.124 0.000 2.225 37 G HA2 -0.266 3.695 3.960 0.000 0.000 0.254 37 G HA3 -0.266 3.695 3.960 0.000 0.000 0.254 37 G C -0.032 174.850 174.900 -0.031 0.000 0.988 37 G CA -0.266 44.839 45.100 0.009 0.000 0.625 37 G HN 0.573 nan 8.290 nan 0.000 0.527 38 E N 1.046 121.254 120.200 0.013 0.000 2.217 38 E HA 0.367 4.717 4.350 0.000 0.000 0.279 38 E C 0.452 177.000 176.600 -0.086 0.000 1.068 38 E CA -0.357 55.999 56.400 -0.074 0.000 0.882 38 E CB 0.441 30.068 29.700 -0.122 0.000 1.039 38 E HN 0.348 nan 8.360 nan 0.000 0.418 39 R N 3.609 124.043 120.500 -0.111 0.000 3.266 39 R HA 0.137 4.477 4.340 0.000 0.000 0.224 39 R C 0.830 176.993 176.300 -0.227 0.000 1.525 39 R CA -0.293 55.766 56.100 -0.068 0.000 1.364 39 R CB 0.303 30.580 30.300 -0.038 0.000 1.276 39 R HN 0.288 nan 8.270 nan 0.000 0.660 40 R N 0.536 120.704 120.500 -0.552 0.000 2.189 40 R HA 0.055 4.395 4.340 0.000 0.000 0.218 40 R C 0.474 176.529 176.300 -0.408 0.000 1.074 40 R CA 0.532 56.141 56.100 -0.818 0.000 0.991 40 R CB 0.287 29.370 30.300 -2.029 0.000 0.883 40 R HN 0.353 nan 8.270 nan 0.000 0.457 41 A N 1.582 124.334 122.820 -0.114 0.000 2.422 41 A HA 0.614 4.934 4.320 0.000 0.000 0.302 41 A C -0.804 176.840 177.584 0.101 0.000 1.041 41 A CA -0.714 51.390 52.037 0.111 0.000 0.708 41 A CB 1.745 20.951 19.000 0.343 0.000 1.257 41 A HN 0.161 nan 8.150 nan 0.000 0.414 42 K N -0.069 120.371 120.400 0.065 0.000 2.625 42 K HA 0.608 4.928 4.320 0.000 0.000 0.284 42 K C -2.128 174.494 176.600 0.037 0.000 0.984 42 K CA -0.814 55.505 56.287 0.053 0.000 0.865 42 K CB 1.566 34.081 32.500 0.025 0.000 1.468 42 K HN 0.453 nan 8.250 nan 0.000 0.407 43 V N 1.688 121.623 119.914 0.035 0.000 2.409 43 V HA 0.301 4.422 4.120 0.000 0.000 0.290 43 V C -0.431 175.674 176.094 0.018 0.000 1.017 43 V CA -0.705 61.613 62.300 0.029 0.000 0.841 43 V CB 1.150 32.996 31.823 0.038 0.000 1.003 43 V HN 0.872 nan 8.190 nan 0.000 0.426 44 c N 3.980 122.583 118.600 0.006 0.000 2.459 44 c HA 0.838 5.408 4.570 0.000 0.000 0.374 44 c C 1.302 175.397 174.090 0.007 0.000 1.241 44 c CA 0.034 56.359 56.329 -0.006 0.000 2.352 44 c CB 0.677 43.178 42.510 -0.016 0.000 2.490 44 c HN 1.047 nan 8.230 nan 0.000 0.583 45 G N 0.983 109.788 108.800 0.008 0.000 3.008 45 G HA2 0.542 4.502 3.960 0.000 0.000 0.181 45 G HA3 0.542 4.502 3.960 0.000 0.000 0.181 45 G C -0.796 174.112 174.900 0.013 0.000 1.309 45 G CA -0.107 45.007 45.100 0.024 0.000 1.009 45 G HN 0.609 nan 8.290 nan 0.000 0.584 46 T N 0.514 115.081 114.554 0.022 0.000 2.747 46 T HA 0.471 4.821 4.350 0.000 0.000 0.301 46 T C 1.063 175.771 174.700 0.014 0.000 0.952 46 T CA 1.016 63.125 62.100 0.014 0.000 0.983 46 T CB 0.470 69.349 68.868 0.018 0.000 0.930 46 T HN 1.781 nan 8.240 nan 0.000 0.494 47 G N 3.708 112.506 108.800 -0.004 0.000 2.159 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 47 G C -0.013 174.864 174.900 -0.037 0.000 0.977 47 G CA 0.127 45.219 45.100 -0.012 0.000 0.652 47 G HN 0.967 nan 8.290 nan 0.000 0.531 48 N N -1.372 117.293 118.700 -0.059 0.000 3.106 48 N HA 0.780 5.520 4.740 0.000 0.000 0.253 48 N C -0.529 174.885 175.510 -0.160 0.000 1.506 48 N CA 0.244 53.193 53.050 -0.168 0.000 0.876 48 N CB 1.085 39.465 38.487 -0.179 0.000 1.452 48 N HN 1.154 nan 8.380 nan 0.000 0.542 49 S N -1.505 114.030 115.700 -0.275 0.000 2.611 49 S HA 0.594 5.064 4.470 0.000 0.000 0.268 49 S C -1.769 172.756 174.600 -0.125 0.000 1.156 49 S CA -1.036 57.082 58.200 -0.137 0.000 0.817 49 S CB 0.808 63.955 63.200 -0.089 0.000 1.122 49 S HN 0.565 nan 8.310 nan 0.000 0.466 50 I N 2.357 122.930 120.570 0.004 0.000 2.328 50 I HA 0.547 4.717 4.170 0.000 0.000 0.287 50 I C -0.117 176.044 176.117 0.073 0.000 1.012 50 I CA -0.182 61.160 61.300 0.070 0.000 1.195 50 I CB 0.621 38.678 38.000 0.095 0.000 1.350 50 I HN 0.725 nan 8.210 nan 0.000 0.464 51 S N 4.311 120.080 115.700 0.115 0.000 2.566 51 S HA 0.858 5.329 4.470 0.000 0.000 0.298 51 S C -0.131 174.614 174.600 0.242 0.000 1.083 51 S CA -0.665 57.636 58.200 0.167 0.000 0.978 51 S CB 2.419 65.716 63.200 0.161 0.000 1.073 51 S HN 0.688 nan 8.310 nan 0.000 0.491 52 A N 1.822 124.801 122.820 0.265 0.000 2.330 52 A HA 0.894 5.215 4.320 0.000 0.000 0.327 52 A C -1.248 176.607 177.584 0.452 0.000 1.155 52 A CA -0.651 51.540 52.037 0.256 0.000 0.803 52 A CB 0.361 19.567 19.000 0.343 0.000 1.208 52 A HN 0.987 nan 8.150 nan 0.000 0.477 53 Y N -1.046 119.414 120.300 0.266 0.000 2.565 53 Y HA 0.555 5.105 4.550 0.000 0.000 0.330 53 Y C -1.048 174.962 175.900 0.183 0.000 1.150 53 Y CA -1.420 56.827 58.100 0.246 0.000 1.055 53 Y CB 0.337 38.858 38.460 0.102 0.000 1.337 53 Y HN 0.410 nan 8.280 nan 0.000 0.457 54 V N 3.973 124.094 119.914 0.346 0.000 2.649 54 V HA 0.451 4.571 4.120 0.000 0.000 0.292 54 V C -0.188 176.036 176.094 0.217 0.000 1.055 54 V CA 0.157 62.562 62.300 0.175 0.000 1.023 54 V CB 1.065 32.997 31.823 0.181 0.000 0.992 54 V HN 0.904 nan 8.190 nan 0.000 0.480 55 Q N 2.155 122.024 119.800 0.115 0.000 2.590 55 Q HA 0.564 4.904 4.340 0.000 0.000 0.295 55 Q C -0.302 175.740 176.000 0.071 0.000 0.973 55 Q CA -0.374 55.511 55.803 0.137 0.000 0.768 55 Q CB 1.799 30.668 28.738 0.218 0.000 1.479 55 Q HN 0.495 nan 8.270 nan 0.000 0.419 56 S N -1.635 114.110 115.700 0.075 0.000 3.482 56 S HA -0.163 4.307 4.470 0.000 0.000 0.294 56 S C -0.220 174.425 174.600 0.074 0.000 1.244 56 S CA 1.414 59.651 58.200 0.060 0.000 0.911 56 S CB -1.951 61.273 63.200 0.041 0.000 1.070 56 S HN 1.068 nan 8.310 nan 0.000 0.614 57 T N -0.751 113.854 114.554 0.085 0.000 2.786 57 T HA 0.523 4.874 4.350 0.000 0.000 0.316 57 T C -0.120 174.632 174.700 0.087 0.000 1.503 57 T CA -0.477 61.684 62.100 0.102 0.000 1.019 57 T CB 0.964 69.940 68.868 0.180 0.000 1.415 57 T HN -0.043 nan 8.240 nan 0.000 0.496 58 N N 1.421 120.167 118.700 0.076 0.000 2.392 58 N HA 0.130 4.870 4.740 0.000 0.000 0.177 58 N C 0.240 175.796 175.510 0.076 0.000 1.066 58 N CA 0.171 53.258 53.050 0.062 0.000 0.895 58 N CB -0.038 38.473 38.487 0.040 0.000 0.988 58 N HN 0.503 nan 8.380 nan 0.000 0.457 59 N N 0.506 119.268 118.700 0.103 0.000 2.399 59 N HA 0.093 4.833 4.740 0.000 0.000 0.250 59 N C -0.112 175.474 175.510 0.128 0.000 1.272 59 N CA 0.096 53.218 53.050 0.120 0.000 0.928 59 N CB 0.914 39.505 38.487 0.174 0.000 1.158 59 N HN -0.009 nan 8.380 nan 0.000 0.463 60 c N 0.645 119.318 118.600 0.123 0.000 2.470 60 c HA 0.721 5.291 4.570 0.000 0.000 0.341 60 c C 0.626 174.799 174.090 0.137 0.000 1.190 60 c CA -0.788 55.621 56.329 0.134 0.000 1.904 60 c CB 0.353 42.933 42.510 0.117 0.000 2.354 60 c HN 0.676 nan 8.230 nan 0.000 0.509 61 I N -0.001 120.660 120.570 0.150 0.000 2.957 61 I HA 0.748 4.918 4.170 0.000 0.000 0.310 61 I C 0.136 176.327 176.117 0.123 0.000 1.063 61 I CA -0.207 61.156 61.300 0.105 0.000 1.033 61 I CB 1.865 39.886 38.000 0.035 0.000 1.230 61 I HN 0.659 nan 8.210 nan 0.000 0.447 62 S N 2.194 117.937 115.700 0.072 0.000 2.603 62 S HA 0.342 4.812 4.470 0.000 0.000 0.268 62 S C 1.171 175.795 174.600 0.041 0.000 1.317 62 S CA -0.047 58.200 58.200 0.079 0.000 1.012 62 S CB 1.185 64.411 63.200 0.042 0.000 0.926 62 S HN 1.022 nan 8.310 nan 0.000 0.539 63 G N 0.679 109.548 108.800 0.116 0.000 2.448 63 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 63 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 63 G C 1.175 176.048 174.900 -0.045 0.000 1.127 63 G CA 1.030 46.190 45.100 0.099 0.000 0.766 63 G HN 0.758 nan 8.290 nan 0.000 0.552 64 T N 1.044 115.580 114.554 -0.031 0.000 2.746 64 T HA -0.073 4.277 4.350 0.000 0.000 0.267 64 T C 2.180 176.799 174.700 -0.135 0.000 1.039 64 T CA 1.538 63.600 62.100 -0.064 0.000 1.142 64 T CB -0.150 68.694 68.868 -0.040 0.000 0.866 64 T HN 0.511 nan 8.240 nan 0.000 0.444 65 E N 1.261 121.375 120.200 -0.143 0.000 2.106 65 E HA 0.014 4.364 4.350 0.000 0.000 0.192 65 E C 2.583 179.026 176.600 -0.262 0.000 0.984 65 E CA 0.854 57.132 56.400 -0.203 0.000 0.806 65 E CB -0.227 29.413 29.700 -0.099 0.000 0.750 65 E HN 0.469 nan 8.360 nan 0.000 0.458 66 A N 1.127 123.726 122.820 -0.369 0.000 1.933 66 A HA -0.227 4.094 4.320 0.000 0.000 0.218 66 A C 2.402 179.729 177.584 -0.429 0.000 1.175 66 A CA 1.387 53.042 52.037 -0.636 0.000 0.628 66 A CB -1.118 16.924 19.000 -1.598 0.000 0.814 66 A HN 0.496 nan 8.150 nan 0.000 0.444 67 c N -0.449 117.973 118.600 -0.298 0.000 2.429 67 c HA -0.091 4.480 4.570 0.000 0.000 0.277 67 c C 2.784 176.768 174.090 -0.177 0.000 1.262 67 c CA 1.561 57.783 56.329 -0.178 0.000 1.733 67 c CB -1.277 41.169 42.510 -0.107 0.000 2.010 67 c HN 0.687 nan 8.230 nan 0.000 0.483 68 R N -0.757 119.601 120.500 -0.237 0.000 2.073 68 R HA -0.145 4.195 4.340 0.000 0.000 0.234 68 R C 2.448 178.574 176.300 -0.289 0.000 1.134 68 R CA 1.978 57.913 56.100 -0.276 0.000 0.952 68 R CB -0.664 29.412 30.300 -0.375 0.000 0.850 68 R HN 0.684 nan 8.270 nan 0.000 0.433 69 H N 0.501 119.459 119.070 -0.187 0.000 2.353 69 H HA -0.117 4.439 4.556 0.000 0.000 0.300 69 H C 2.214 177.444 175.328 -0.164 0.000 1.090 69 H CA 1.651 57.586 56.048 -0.189 0.000 1.327 69 H CB -0.209 29.408 29.762 -0.241 0.000 1.383 69 H HN 0.255 nan 8.280 nan 0.000 0.508 70 L N 0.099 121.279 121.223 -0.071 0.000 2.141 70 L HA -0.129 4.211 4.340 0.000 0.000 0.209 70 L C 2.506 179.351 176.870 -0.043 0.000 1.094 70 L CA 1.127 55.928 54.840 -0.065 0.000 0.763 70 L CB -0.392 41.618 42.059 -0.080 0.000 0.908 70 L HN 0.205 nan 8.230 nan 0.000 0.437 71 T N -0.742 113.776 114.554 -0.059 0.000 2.821 71 T HA -0.144 4.206 4.350 0.000 0.000 0.267 71 T C 1.606 176.291 174.700 -0.026 0.000 1.046 71 T CA 1.485 63.560 62.100 -0.042 0.000 1.139 71 T CB -0.336 68.497 68.868 -0.058 0.000 0.871 71 T HN 0.426 nan 8.240 nan 0.000 0.454 72 N N 0.760 119.438 118.700 -0.037 0.000 2.104 72 N HA -0.025 4.715 4.740 0.000 0.000 0.190 72 N C 1.785 177.303 175.510 0.013 0.000 1.024 72 N CA 0.875 53.914 53.050 -0.017 0.000 0.853 72 N CB -0.259 38.212 38.487 -0.028 0.000 1.008 72 N HN 0.269 nan 8.380 nan 0.000 0.424 73 L N 0.430 121.653 121.223 -0.000 0.000 2.046 73 L HA -0.141 4.199 4.340 0.000 0.000 0.208 73 L C 2.242 179.146 176.870 0.057 0.000 1.077 73 L CA 0.747 55.600 54.840 0.023 0.000 0.747 73 L CB -0.371 41.683 42.059 -0.008 0.000 0.896 73 L HN 0.070 nan 8.230 nan 0.000 0.432 74 V N 0.193 120.125 119.914 0.030 0.000 2.295 74 V HA -0.275 3.845 4.120 0.000 0.000 0.246 74 V C 2.099 178.215 176.094 0.036 0.000 1.049 74 V CA 1.881 64.197 62.300 0.028 0.000 1.024 74 V CB -0.633 31.197 31.823 0.012 0.000 0.648 74 V HN 0.509 nan 8.190 nan 0.000 0.447 75 N N -0.922 117.802 118.700 0.040 0.000 2.381 75 N HA -0.145 4.595 4.740 0.000 0.000 0.182 75 N C 1.737 177.288 175.510 0.069 0.000 1.025 75 N CA 0.948 54.022 53.050 0.040 0.000 0.888 75 N CB -0.488 38.017 38.487 0.030 0.000 0.965 75 N HN 0.609 nan 8.380 nan 0.000 0.438 76 H N -0.438 118.624 119.070 -0.013 0.000 2.529 76 H HA 0.047 4.604 4.556 0.000 0.000 0.277 76 H C 0.809 176.132 175.328 -0.009 0.000 0.999 76 H CA 1.016 57.057 56.048 -0.011 0.000 1.256 76 H CB 0.345 30.100 29.762 -0.012 0.000 1.402 76 H HN 0.330 nan 8.280 nan 0.000 0.566 77 G N 0.034 108.841 108.800 0.013 0.000 2.163 77 G HA2 -0.238 3.722 3.960 0.000 0.000 0.213 77 G HA3 -0.238 3.722 3.960 0.000 0.000 0.213 77 G C 0.187 175.093 174.900 0.010 0.000 0.991 77 G CA 0.105 45.189 45.100 -0.028 0.000 0.653 77 G HN 0.395 nan 8.290 nan 0.000 0.518 78 c N 1.484 120.119 118.600 0.059 0.000 2.520 78 c HA 0.441 5.011 4.570 0.000 0.000 0.369 78 c C 1.989 176.100 174.090 0.035 0.000 1.244 78 c CA 0.181 56.544 56.329 0.056 0.000 1.677 78 c CB 0.045 42.599 42.510 0.073 0.000 2.324 78 c HN 0.604 nan 8.230 nan 0.000 0.557 79 R N 2.163 122.679 120.500 0.026 0.000 2.090 79 R HA -0.019 4.321 4.340 0.000 0.000 0.228 79 R C 1.101 177.419 176.300 0.029 0.000 1.110 79 R CA 1.618 57.732 56.100 0.023 0.000 0.973 79 R CB 0.237 30.547 30.300 0.017 0.000 0.869 79 R HN 0.682 nan 8.270 nan 0.000 0.440 80 V N -1.635 118.300 119.914 0.034 0.000 3.159 80 V HA 0.180 4.300 4.120 0.000 0.000 0.234 80 V C 0.270 176.392 176.094 0.047 0.000 1.313 80 V CA 0.073 62.399 62.300 0.043 0.000 1.271 80 V CB 1.133 32.985 31.823 0.049 0.000 1.053 80 V HN 0.238 nan 8.190 nan 0.000 0.476 81 c N -0.365 118.260 118.600 0.041 0.000 2.971 81 c HA 0.963 5.533 4.570 0.000 0.000 0.310 81 c C 0.434 174.535 174.090 0.019 0.000 1.285 81 c CA -0.278 56.072 56.329 0.034 0.000 1.593 81 c CB 1.052 43.592 42.510 0.050 0.000 2.076 81 c HN 0.772 nan 8.230 nan 0.000 0.472 82 G N 0.503 109.300 108.800 -0.006 0.000 2.336 82 G HA2 0.524 4.484 3.960 0.000 0.000 0.300 82 G HA3 0.524 4.484 3.960 0.000 0.000 0.300 82 G C -1.632 173.228 174.900 -0.068 0.000 1.375 82 G CA -0.332 44.756 45.100 -0.020 0.000 0.885 82 G HN 0.846 nan 8.290 nan 0.000 0.599 83 S N -0.468 115.179 115.700 -0.088 0.000 2.546 83 S HA 0.725 5.195 4.470 0.000 0.000 0.274 83 S C -1.767 172.743 174.600 -0.151 0.000 1.121 83 S CA -0.627 57.494 58.200 -0.131 0.000 0.887 83 S CB 2.262 65.387 63.200 -0.125 0.000 1.094 83 S HN 0.804 nan 8.310 nan 0.000 0.474 84 D N 2.193 122.481 120.400 -0.186 0.000 2.629 84 D HA 0.507 5.148 4.640 0.000 0.000 0.250 84 D C -2.639 173.494 176.300 -0.277 0.000 1.126 84 D CA -1.751 52.133 54.000 -0.194 0.000 0.852 84 D CB 1.731 42.457 40.800 -0.124 0.000 1.335 84 D HN 0.084 nan 8.370 nan 0.000 0.518 85 P HA 0.057 nan 4.420 nan 0.000 0.268 85 P C 0.825 177.890 177.300 -0.392 0.000 1.205 85 P CA -0.161 62.800 63.100 -0.232 0.000 0.771 85 P CB 1.237 32.869 31.700 -0.113 0.000 0.858 86 L N 1.280 122.163 121.223 -0.566 0.000 2.179 86 L HA -0.017 4.323 4.340 0.000 0.000 0.208 86 L C 0.628 177.089 176.870 -0.683 0.000 1.096 86 L CA 1.212 55.533 54.840 -0.864 0.000 0.779 86 L CB -0.479 40.863 42.059 -1.194 0.000 0.922 86 L HN 0.334 nan 8.230 nan 0.000 0.443 87 Y N -0.194 120.094 120.300 -0.020 0.000 2.387 87 Y HA 0.557 5.107 4.550 0.000 0.000 0.336 87 Y C 0.641 176.546 175.900 0.009 0.000 1.067 87 Y CA -1.728 56.377 58.100 0.008 0.000 1.114 87 Y CB 0.684 39.142 38.460 -0.003 0.000 1.208 87 Y HN -0.109 nan 8.280 nan 0.000 0.458 88 A N 1.335 124.254 122.820 0.165 0.000 2.565 88 A HA 0.366 4.686 4.320 0.000 0.000 0.237 88 A C 1.408 179.035 177.584 0.071 0.000 1.053 88 A CA 0.519 52.610 52.037 0.088 0.000 0.755 88 A CB -0.978 18.065 19.000 0.072 0.000 0.980 88 A HN 1.597 nan 8.150 nan 0.000 0.506 89 G N 2.188 111.013 108.800 0.042 0.000 2.402 89 G HA2 -0.264 3.696 3.960 0.000 0.000 0.300 89 G HA3 -0.264 3.696 3.960 0.000 0.000 0.300 89 G C 0.170 175.091 174.900 0.034 0.000 0.987 89 G CA 0.698 45.816 45.100 0.030 0.000 0.881 89 G HN 0.886 nan 8.290 nan 0.000 0.512 90 N N -0.513 118.213 118.700 0.044 0.000 2.432 90 N HA 0.388 5.128 4.740 0.000 0.000 0.292 90 N C -0.910 174.614 175.510 0.023 0.000 1.193 90 N CA -0.652 52.427 53.050 0.049 0.000 0.878 90 N CB 1.458 40.008 38.487 0.105 0.000 1.252 90 N HN 0.165 nan 8.380 nan 0.000 0.520 91 D N 0.144 120.558 120.400 0.024 0.000 2.264 91 D HA 0.065 4.705 4.640 0.000 0.000 0.249 91 D C 1.504 177.807 176.300 0.003 0.000 1.070 91 D CA -0.482 53.522 54.000 0.008 0.000 0.912 91 D CB 1.423 42.229 40.800 0.011 0.000 1.193 91 D HN 0.290 nan 8.370 nan 0.000 0.427 92 V N 1.549 121.450 119.914 -0.021 0.000 2.828 92 V HA -0.213 3.907 4.120 0.000 0.000 0.260 92 V C 1.920 178.009 176.094 -0.009 0.000 1.101 92 V CA 1.944 64.221 62.300 -0.038 0.000 1.123 92 V CB -1.496 30.295 31.823 -0.055 0.000 0.704 92 V HN 0.574 nan 8.190 nan 0.000 0.493 93 S N 0.838 116.543 115.700 0.008 0.000 2.419 93 S HA -0.156 4.314 4.470 0.000 0.000 0.235 93 S C 1.815 176.439 174.600 0.040 0.000 1.019 93 S CA 1.316 59.528 58.200 0.021 0.000 0.982 93 S CB -0.510 62.701 63.200 0.018 0.000 0.789 93 S HN 0.555 nan 8.310 nan 0.000 0.490 94 R N 1.672 122.209 120.500 0.062 0.000 2.426 94 R HA 0.504 4.844 4.340 0.000 0.000 0.263 94 R C 0.599 177.021 176.300 0.203 0.000 0.961 94 R CA 0.374 56.540 56.100 0.110 0.000 1.086 94 R CB 0.363 30.730 30.300 0.111 0.000 1.186 94 R HN 0.593 nan 8.270 nan 0.000 0.537 95 G N 0.415 109.280 108.800 0.107 0.000 2.801 95 G HA2 0.066 4.026 3.960 0.000 0.000 0.648 95 G HA3 0.066 4.026 3.960 0.000 0.000 0.648 95 G C -1.462 173.372 174.900 -0.110 0.000 1.415 95 G CA -0.890 44.246 45.100 0.061 0.000 0.887 95 G HN 0.157 nan 8.290 nan 0.000 0.627 96 Q N 0.863 120.575 119.800 -0.146 0.000 2.482 96 Q HA 0.767 5.107 4.340 0.000 0.000 0.286 96 Q C -1.624 174.225 176.000 -0.251 0.000 1.007 96 Q CA -1.251 54.412 55.803 -0.234 0.000 0.801 96 Q CB 2.595 31.238 28.738 -0.159 0.000 1.455 96 Q HN 0.916 nan 8.270 nan 0.000 0.398 97 L N 1.691 122.714 121.223 -0.334 0.000 2.287 97 L HA 0.573 4.913 4.340 0.000 0.000 0.287 97 L C -1.194 175.515 176.870 -0.269 0.000 1.022 97 L CA -0.143 54.527 54.840 -0.284 0.000 0.814 97 L CB 1.693 43.554 42.059 -0.331 0.000 1.217 97 L HN 0.826 nan 8.230 nan 0.000 0.420 98 T N 3.738 118.079 114.554 -0.355 0.000 2.855 98 T HA 0.527 4.877 4.350 0.000 0.000 0.281 98 T C -0.668 173.759 174.700 -0.457 0.000 1.007 98 T CA -0.394 61.457 62.100 -0.415 0.000 1.009 98 T CB 1.969 70.521 68.868 -0.527 0.000 0.983 98 T HN 0.260 nan 8.240 nan 0.000 0.455 99 V N 4.097 123.870 119.914 -0.234 0.000 2.407 99 V HA 0.655 4.775 4.120 0.000 0.000 0.291 99 V C -0.242 175.834 176.094 -0.029 0.000 1.018 99 V CA -0.729 61.511 62.300 -0.100 0.000 0.842 99 V CB 1.388 33.196 31.823 -0.025 0.000 0.996 99 V HN 0.825 nan 8.190 nan 0.000 0.426 100 N N 2.391 121.130 118.700 0.065 0.000 2.708 100 N HA 0.331 5.071 4.740 0.000 0.000 0.257 100 N C -1.260 174.384 175.510 0.223 0.000 1.373 100 N CA -0.705 52.435 53.050 0.150 0.000 0.843 100 N CB 1.696 40.284 38.487 0.168 0.000 1.503 100 N HN 0.516 nan 8.380 nan 0.000 0.504 101 Y N 0.988 121.343 120.300 0.091 0.000 2.597 101 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 101 Y C -0.588 175.364 175.900 0.086 0.000 1.216 101 Y CA 0.564 58.710 58.100 0.076 0.000 1.463 101 Y CB 0.423 38.913 38.460 0.051 0.000 1.303 101 Y HN 0.183 nan 8.280 nan 0.000 0.576 102 V N 5.511 125.114 119.914 -0.519 0.000 2.841 102 V HA 0.155 4.275 4.120 0.000 0.000 0.310 102 V C -0.528 175.188 176.094 -0.630 0.000 1.090 102 V CA -1.255 60.829 62.300 -0.360 0.000 0.930 102 V CB 2.198 33.912 31.823 -0.182 0.000 1.014 102 V HN 0.792 nan 8.190 nan 0.000 0.425 103 N N 1.954 120.462 118.700 -0.321 0.000 2.441 103 N HA 0.247 4.987 4.740 0.000 0.000 0.225 103 N C -0.152 175.269 175.510 -0.148 0.000 1.208 103 N CA 0.131 53.058 53.050 -0.206 0.000 0.847 103 N CB 0.335 38.817 38.487 -0.009 0.000 1.121 103 N HN 0.566 nan 8.380 nan 0.000 0.479 104 S N -1.137 114.452 115.700 -0.185 0.000 2.567 104 S HA 0.442 4.912 4.470 0.000 0.000 0.270 104 S C -1.109 173.417 174.600 -0.123 0.000 1.152 104 S CA -0.885 57.243 58.200 -0.119 0.000 0.835 104 S CB 0.479 63.622 63.200 -0.096 0.000 1.115 104 S HN 0.224 nan 8.310 nan 0.000 0.459 105 c N 0.000 118.549 118.600 -0.085 0.000 2.653 105 c HA 0.000 4.570 4.570 0.000 0.000 0.325 105 c CA 0.000 56.287 56.329 -0.070 0.000 1.963 105 c CB 0.000 42.480 42.510 -0.050 0.000 2.134 105 c HN 0.000 nan 8.230 nan 0.000 0.568