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 1frh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.104 52.037 0.112 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 Y N 0.232 120.546 120.300 0.023 0.000 2.352 2 Y HA 0.585 5.129 4.550 -0.010 0.000 0.326 2 Y C 0.331 176.261 175.900 0.049 0.000 1.166 2 Y CA -0.399 57.729 58.100 0.048 0.000 1.182 2 Y CB 2.053 40.535 38.460 0.035 0.000 1.216 2 Y HN 0.517 nan 8.280 nan 0.000 0.474 3 V N 3.870 123.884 119.914 0.166 0.000 2.495 3 V HA 0.365 4.479 4.120 -0.009 0.000 0.298 3 V C -0.688 175.546 176.094 0.233 0.000 1.031 3 V CA -1.091 61.314 62.300 0.175 0.000 0.871 3 V CB 1.656 33.574 31.823 0.159 0.000 0.988 3 V HN 0.469 nan 8.190 nan 0.000 0.432 4 V N 4.785 124.829 119.914 0.217 0.000 2.461 4 V HA 0.450 4.564 4.120 -0.009 0.000 0.275 4 V C 0.809 177.067 176.094 0.274 0.000 1.047 4 V CA 0.074 62.509 62.300 0.226 0.000 0.955 4 V CB 1.351 33.234 31.823 0.100 0.000 0.988 4 V HN 1.106 nan 8.190 nan 0.000 0.471 5 T N 0.048 114.676 114.554 0.123 0.000 2.855 5 T HA 0.274 4.619 4.350 -0.009 0.000 0.275 5 T C 0.959 175.387 174.700 -0.453 0.000 1.022 5 T CA 0.109 61.936 62.100 -0.455 0.000 0.977 5 T CB 0.854 69.527 68.868 -0.324 0.000 1.559 5 T HN 0.533 nan 8.240 nan 0.000 0.600 6 D N 0.061 119.965 120.400 -0.826 0.000 2.158 6 D HA -0.166 4.468 4.640 -0.009 0.000 0.197 6 D C 1.851 178.143 176.300 -0.014 0.000 0.995 6 D CA 1.213 54.994 54.000 -0.366 0.000 0.846 6 D CB -0.239 40.455 40.800 -0.178 0.000 0.941 6 D HN 0.519 nan 8.370 nan 0.000 0.456 7 N N -0.750 117.981 118.700 0.052 0.000 2.512 7 N HA -0.094 4.641 4.740 -0.009 0.000 0.183 7 N C 1.463 177.081 175.510 0.180 0.000 1.073 7 N CA 0.396 53.525 53.050 0.131 0.000 0.911 7 N CB -0.442 38.129 38.487 0.140 0.000 0.964 7 N HN 0.338 nan 8.380 nan 0.000 0.447 8 C N 0.144 119.584 119.300 0.234 0.000 2.425 8 C HA 0.123 4.577 4.460 -0.009 0.000 0.277 8 C C 1.017 176.174 174.990 0.279 0.000 1.280 8 C CA -0.309 58.885 59.018 0.292 0.000 1.744 8 C CB -1.122 26.847 27.740 0.381 0.000 1.989 8 C HN 0.317 nan 8.230 nan 0.000 0.491 9 I N 2.518 123.250 120.570 0.270 0.000 2.741 9 I HA 0.019 4.183 4.170 -0.009 0.000 0.288 9 I C 1.088 177.186 176.117 -0.032 0.000 1.192 9 I CA 0.794 62.163 61.300 0.115 0.000 1.426 9 I CB 0.230 38.211 38.000 -0.032 0.000 1.367 9 I HN 0.446 nan 8.210 nan 0.000 0.563 10 K N 2.444 122.769 120.400 -0.125 0.000 3.472 10 K HA -0.228 4.086 4.320 -0.009 0.000 0.315 10 K C 0.666 177.156 176.600 -0.184 0.000 1.320 10 K CA 1.031 57.138 56.287 -0.299 0.000 0.962 10 K CB -1.900 30.115 32.500 -0.807 0.000 1.251 10 K HN 0.764 nan 8.250 nan 0.000 0.443 11 C N 0.188 119.413 119.300 -0.124 0.000 2.370 11 C HA 0.106 4.561 4.460 -0.009 0.000 0.348 11 C C 1.139 175.912 174.990 -0.362 0.000 1.477 11 C CA 0.164 59.010 59.018 -0.287 0.000 2.302 11 C CB 0.030 27.652 27.740 -0.196 0.000 2.220 11 C HN 0.568 nan 8.230 nan 0.000 0.625 12 K N 0.462 120.781 120.400 -0.136 0.000 3.730 12 K HA -0.248 4.066 4.320 -0.009 0.000 0.276 12 K C -0.109 176.431 176.600 -0.099 0.000 0.904 12 K CA 0.147 56.393 56.287 -0.068 0.000 0.741 12 K CB -1.100 31.366 32.500 -0.056 0.000 1.542 12 K HN 0.694 nan 8.250 nan 0.000 0.446 13 Y N 0.186 120.475 120.300 -0.018 0.000 2.352 13 Y HA -0.191 4.353 4.550 -0.009 0.000 0.292 13 Y C 2.174 178.031 175.900 -0.072 0.000 1.136 13 Y CA 1.669 59.747 58.100 -0.036 0.000 1.227 13 Y CB 0.028 38.470 38.460 -0.031 0.000 0.991 13 Y HN 0.756 nan 8.280 nan 0.000 0.545 14 T N -3.994 110.591 114.554 0.052 0.000 7.714 14 T HA -0.353 3.991 4.350 -0.009 0.000 0.312 14 T C 0.857 175.484 174.700 -0.122 0.000 1.937 14 T CA 1.025 63.075 62.100 -0.084 0.000 2.886 14 T CB -1.953 66.862 68.868 -0.088 0.000 2.426 14 T HN 0.442 nan 8.240 nan 0.000 1.226 15 D N 1.063 121.418 120.400 -0.075 0.000 2.158 15 D HA -0.154 4.481 4.640 -0.009 0.000 0.197 15 D C 2.613 178.807 176.300 -0.176 0.000 0.995 15 D CA 1.901 55.835 54.000 -0.110 0.000 0.846 15 D CB -0.700 40.039 40.800 -0.102 0.000 0.941 15 D HN 1.010 nan 8.370 nan 0.000 0.456 16 C N 0.571 119.716 119.300 -0.258 0.000 2.411 16 C HA -0.088 4.367 4.460 -0.009 0.000 0.279 16 C C 2.880 177.552 174.990 -0.531 0.000 1.288 16 C CA 0.768 59.553 59.018 -0.387 0.000 1.764 16 C CB -1.568 25.841 27.740 -0.551 0.000 1.974 16 C HN 0.273 nan 8.230 nan 0.000 0.498 17 V N -0.064 119.502 119.914 -0.580 0.000 2.809 17 V HA -0.070 4.045 4.120 -0.009 0.000 0.256 17 V C 2.397 178.391 176.094 -0.166 0.000 1.080 17 V CA 2.287 64.333 62.300 -0.424 0.000 1.102 17 V CB -0.998 30.635 31.823 -0.317 0.000 0.705 17 V HN 0.514 nan 8.190 nan 0.000 0.475 18 E N 0.460 120.576 120.200 -0.140 0.000 2.110 18 E HA -0.121 4.224 4.350 -0.009 0.000 0.193 18 E C 2.051 178.621 176.600 -0.050 0.000 0.988 18 E CA 1.661 58.014 56.400 -0.079 0.000 0.804 18 E CB -0.259 29.398 29.700 -0.071 0.000 0.745 18 E HN 0.488 nan 8.360 nan 0.000 0.458 19 V N -0.302 119.581 119.914 -0.051 0.000 3.406 19 V HA 0.018 4.132 4.120 -0.009 0.000 0.263 19 V C 0.458 176.556 176.094 0.007 0.000 1.172 19 V CA 0.100 62.384 62.300 -0.027 0.000 1.140 19 V CB 0.025 31.824 31.823 -0.040 0.000 0.784 19 V HN 0.355 nan 8.190 nan 0.000 0.467 20 C N 3.830 123.160 119.300 0.050 0.000 2.624 20 C HA 0.282 4.737 4.460 -0.009 0.000 0.397 20 C C 0.239 175.261 174.990 0.053 0.000 1.331 20 C CA -0.983 58.100 59.018 0.108 0.000 1.716 20 C CB 0.484 28.388 27.740 0.274 0.000 2.452 20 C HN 0.511 nan 8.230 nan 0.000 0.586 21 P HA -0.075 nan 4.420 nan 0.000 0.221 21 P C 0.869 178.178 177.300 0.016 0.000 1.150 21 P CA 1.671 64.778 63.100 0.012 0.000 0.800 21 P CB -0.088 31.613 31.700 0.001 0.000 0.787 22 V N -4.941 114.986 119.914 0.022 0.000 3.528 22 V HA 0.301 4.415 4.120 -0.009 0.000 0.294 22 V C -0.160 175.945 176.094 0.018 0.000 1.404 22 V CA -0.218 62.091 62.300 0.014 0.000 1.065 22 V CB -1.087 30.739 31.823 0.005 0.000 0.904 22 V HN -0.094 nan 8.190 nan 0.000 0.435 23 D N 1.417 121.842 120.400 0.041 0.000 2.737 23 D HA -0.183 4.452 4.640 -0.009 0.000 0.238 23 D C 0.641 176.944 176.300 0.004 0.000 1.157 23 D CA 1.266 55.291 54.000 0.041 0.000 0.694 23 D CB -1.298 39.502 40.800 -0.001 0.000 1.021 23 D HN 0.944 nan 8.370 nan 0.000 0.420 24 C N -0.903 118.409 119.300 0.020 0.000 2.548 24 C HA 0.548 5.003 4.460 -0.009 0.000 0.297 24 C C 0.518 175.468 174.990 -0.067 0.000 1.422 24 C CA -1.093 57.939 59.018 0.023 0.000 1.785 24 C CB -1.431 26.326 27.740 0.029 0.000 2.593 24 C HN 0.147 nan 8.230 nan 0.000 0.545 25 F N 1.242 121.159 119.950 -0.055 0.000 2.404 25 F HA 0.623 5.145 4.527 -0.008 0.000 0.339 25 F C 0.101 175.755 175.800 -0.244 0.000 1.105 25 F CA -0.255 57.736 58.000 -0.015 0.000 1.087 25 F CB 0.840 39.815 39.000 -0.041 0.000 1.143 25 F HN 0.181 nan 8.300 nan 0.000 0.491 26 Y N 0.813 121.273 120.300 0.265 0.000 2.446 26 Y HA 0.347 4.896 4.550 -0.002 0.000 0.345 26 Y C -0.254 175.816 175.900 0.284 0.000 0.984 26 Y CA -1.184 57.076 58.100 0.266 0.000 1.058 26 Y CB 1.747 40.383 38.460 0.294 0.000 1.220 26 Y HN 0.474 nan 8.280 nan 0.000 0.455 27 E N 1.315 121.646 120.200 0.219 0.000 2.156 27 E HA 0.611 4.956 4.350 -0.009 0.000 0.279 27 E C -0.500 175.754 176.600 -0.578 0.000 0.965 27 E CA -0.482 55.872 56.400 -0.076 0.000 0.789 27 E CB 1.103 30.743 29.700 -0.100 0.000 1.098 27 E HN 0.908 nan 8.360 nan 0.000 0.397 28 G N 3.443 111.599 108.800 -1.073 0.000 2.735 28 G HA2 0.335 4.290 3.960 -0.009 0.000 0.301 28 G HA3 0.335 4.290 3.960 -0.009 0.000 0.301 28 G C -2.121 172.368 174.900 -0.686 0.000 1.279 28 G CA -1.381 42.661 45.100 -1.764 0.000 1.019 28 G HN 0.369 nan 8.290 nan 0.000 0.497 29 P HA -0.088 nan 4.420 nan 0.000 0.216 29 P C 0.780 178.000 177.300 -0.134 0.000 1.150 29 P CA 1.669 64.648 63.100 -0.202 0.000 0.843 29 P CB 0.241 31.876 31.700 -0.109 0.000 0.787 30 N N -3.644 115.014 118.700 -0.069 0.000 2.301 30 N HA 0.144 4.878 4.740 -0.009 0.000 0.247 30 N C -0.714 174.894 175.510 0.163 0.000 1.347 30 N CA -0.472 52.575 53.050 -0.005 0.000 0.844 30 N CB -0.309 38.151 38.487 -0.045 0.000 1.332 30 N HN 0.026 nan 8.380 nan 0.000 0.494 31 F N 0.006 119.935 119.950 -0.035 0.000 2.719 31 F HA 0.657 5.178 4.527 -0.011 0.000 0.309 31 F C -2.173 173.712 175.800 0.141 0.000 1.138 31 F CA -1.204 56.867 58.000 0.119 0.000 0.943 31 F CB 0.973 40.149 39.000 0.294 0.000 1.304 31 F HN -0.133 nan 8.300 nan 0.000 0.445 32 L N 3.842 124.907 121.223 -0.263 0.000 2.333 32 L HA 0.870 5.205 4.340 -0.009 0.000 0.269 32 L C -0.816 175.856 176.870 -0.330 0.000 1.010 32 L CA -0.878 53.897 54.840 -0.108 0.000 0.818 32 L CB 2.083 44.173 42.059 0.051 0.000 1.306 32 L HN 0.557 nan 8.230 nan 0.000 0.430 33 V N -0.308 119.654 119.914 0.081 0.000 3.001 33 V HA 0.661 4.776 4.120 -0.009 0.000 0.314 33 V C -0.423 175.728 176.094 0.095 0.000 1.099 33 V CA -0.839 61.477 62.300 0.028 0.000 0.989 33 V CB 1.994 33.855 31.823 0.064 0.000 1.040 33 V HN 0.535 nan 8.190 nan 0.000 0.434 34 I N 2.557 123.102 120.570 -0.043 0.000 2.359 34 I HA 0.381 4.546 4.170 -0.009 0.000 0.294 34 I C -0.239 175.883 176.117 0.008 0.000 0.987 34 I CA -0.538 60.641 61.300 -0.201 0.000 1.225 34 I CB 1.159 38.990 38.000 -0.282 0.000 1.366 34 I HN 0.778 nan 8.210 nan 0.000 0.466 35 H N 9.097 128.173 119.070 0.010 0.000 2.800 35 H HA 0.210 4.760 4.556 -0.011 0.000 0.291 35 H C -1.910 173.403 175.328 -0.025 0.000 1.076 35 H CA -2.392 53.642 56.048 -0.023 0.000 1.452 35 H CB 1.406 31.165 29.762 -0.006 0.000 1.461 35 H HN 0.351 nan 8.280 nan 0.000 0.488 36 P HA -0.089 nan 4.420 nan 0.000 0.223 36 P C 0.538 177.934 177.300 0.159 0.000 1.151 36 P CA 0.728 63.904 63.100 0.127 0.000 0.787 36 P CB 0.766 32.484 31.700 0.029 0.000 0.788 37 D N 0.431 120.999 120.400 0.280 0.000 2.162 37 D HA -0.080 4.555 4.640 -0.009 0.000 0.203 37 D C 1.925 178.237 176.300 0.019 0.000 0.967 37 D CA 1.002 55.072 54.000 0.118 0.000 0.840 37 D CB -0.250 40.609 40.800 0.099 0.000 0.972 37 D HN 0.352 nan 8.370 nan 0.000 0.482 38 E N -0.026 120.156 120.200 -0.029 0.000 2.170 38 E HA -0.014 4.330 4.350 -0.009 0.000 0.191 38 E C 0.841 177.442 176.600 0.002 0.000 0.981 38 E CA -0.062 56.304 56.400 -0.058 0.000 0.830 38 E CB 0.185 29.816 29.700 -0.116 0.000 0.775 38 E HN 0.090 nan 8.360 nan 0.000 0.470 39 C N 1.894 121.215 119.300 0.035 0.000 2.634 39 C HA 0.031 4.486 4.460 -0.009 0.000 0.418 39 C C 1.693 176.707 174.990 0.040 0.000 1.373 39 C CA -0.308 58.728 59.018 0.029 0.000 1.756 39 C CB -0.666 27.108 27.740 0.057 0.000 2.589 39 C HN 0.462 nan 8.230 nan 0.000 0.602 40 I N 1.558 122.144 120.570 0.027 0.000 3.928 40 I HA 0.275 4.440 4.170 -0.009 0.000 0.335 40 I C 0.430 176.577 176.117 0.050 0.000 1.325 40 I CA 0.146 61.465 61.300 0.031 0.000 1.107 40 I CB -0.480 37.527 38.000 0.013 0.000 1.014 40 I HN 0.615 nan 8.210 nan 0.000 0.400 41 D N 1.707 122.158 120.400 0.084 0.000 2.837 41 D HA -0.214 4.420 4.640 -0.009 0.000 0.230 41 D C 1.494 177.807 176.300 0.022 0.000 1.152 41 D CA 1.160 55.254 54.000 0.157 0.000 0.736 41 D CB -1.271 39.670 40.800 0.235 0.000 1.084 41 D HN 0.826 nan 8.370 nan 0.000 0.429 42 C N -1.253 117.998 119.300 -0.082 0.000 2.472 42 C HA 0.454 4.908 4.460 -0.009 0.000 0.278 42 C C 2.078 176.957 174.990 -0.185 0.000 1.447 42 C CA 0.857 59.818 59.018 -0.095 0.000 1.773 42 C CB -0.545 27.150 27.740 -0.075 0.000 1.793 42 C HN 0.942 nan 8.230 nan 0.000 0.544 43 A N -0.151 122.390 122.820 -0.465 0.000 2.910 43 A HA -0.216 4.099 4.320 -0.009 0.000 0.267 43 A C 1.072 178.461 177.584 -0.324 0.000 1.310 43 A CA 1.333 52.980 52.037 -0.649 0.000 0.934 43 A CB -2.099 16.757 19.000 -0.240 0.000 1.057 43 A HN 0.647 nan 8.150 nan 0.000 0.742 44 L N -0.502 120.590 121.223 -0.219 0.000 2.275 44 L HA -0.133 4.202 4.340 -0.009 0.000 0.215 44 L C 2.732 179.547 176.870 -0.090 0.000 1.119 44 L CA 2.230 57.001 54.840 -0.116 0.000 0.790 44 L CB -1.113 40.902 42.059 -0.073 0.000 0.919 44 L HN 1.015 nan 8.230 nan 0.000 0.443 45 C N -1.465 117.782 119.300 -0.090 0.000 2.464 45 C HA -0.015 4.440 4.460 -0.009 0.000 0.278 45 C C 2.389 177.367 174.990 -0.020 0.000 1.375 45 C CA 0.298 59.311 59.018 -0.009 0.000 1.761 45 C CB -1.263 26.577 27.740 0.166 0.000 1.944 45 C HN 0.677 nan 8.230 nan 0.000 0.509 46 E N 2.545 122.715 120.200 -0.049 0.000 2.274 46 E HA -0.020 4.325 4.350 -0.009 0.000 0.194 46 E C -0.763 175.806 176.600 -0.051 0.000 0.996 46 E CA 0.851 57.240 56.400 -0.018 0.000 0.840 46 E CB -1.319 28.409 29.700 0.046 0.000 0.772 46 E HN 0.460 nan 8.360 nan 0.000 0.491 47 P HA -0.078 nan 4.420 nan 0.000 0.223 47 P C 0.862 178.121 177.300 -0.068 0.000 1.151 47 P CA 0.897 63.963 63.100 -0.057 0.000 0.787 47 P CB 0.211 31.883 31.700 -0.047 0.000 0.788 48 E N -1.103 119.055 120.200 -0.070 0.000 2.299 48 E HA -0.040 4.305 4.350 -0.009 0.000 0.193 48 E C 0.567 177.103 176.600 -0.106 0.000 0.998 48 E CA 0.165 56.513 56.400 -0.087 0.000 0.851 48 E CB -0.912 28.735 29.700 -0.088 0.000 0.795 48 E HN 0.159 nan 8.360 nan 0.000 0.492 49 C N 3.301 122.548 119.300 -0.088 0.000 2.657 49 C HA 0.093 4.548 4.460 -0.009 0.000 0.404 49 C C -1.138 173.766 174.990 -0.145 0.000 1.369 49 C CA -1.456 57.510 59.018 -0.087 0.000 1.665 49 C CB 0.041 27.762 27.740 -0.030 0.000 2.453 49 C HN 0.092 nan 8.230 nan 0.000 0.599 50 P HA -0.026 nan 4.420 nan 0.000 0.218 50 P C 1.097 178.274 177.300 -0.205 0.000 1.149 50 P CA 1.520 64.385 63.100 -0.391 0.000 0.817 50 P CB 0.090 31.249 31.700 -0.901 0.000 0.785 51 A N -1.006 121.788 122.820 -0.043 0.000 2.238 51 A HA -0.041 4.274 4.320 -0.009 0.000 0.208 51 A C 0.714 178.336 177.584 0.064 0.000 1.177 51 A CA 0.288 52.401 52.037 0.126 0.000 0.804 51 A CB -0.810 18.362 19.000 0.288 0.000 0.823 51 A HN 0.003 nan 8.150 nan 0.000 0.482 52 Q N -2.092 117.703 119.800 -0.009 0.000 2.416 52 Q HA -0.281 4.053 4.340 -0.009 0.000 0.319 52 Q C 0.931 176.895 176.000 -0.059 0.000 1.318 52 Q CA 0.827 56.595 55.803 -0.059 0.000 0.915 52 Q CB -2.174 26.536 28.738 -0.048 0.000 1.184 52 Q HN 0.852 nan 8.270 nan 0.000 0.444 53 A N -0.779 122.046 122.820 0.008 0.000 2.238 53 A HA 0.237 4.551 4.320 -0.009 0.000 0.210 53 A C 0.907 178.530 177.584 0.064 0.000 1.179 53 A CA -0.032 52.062 52.037 0.096 0.000 0.827 53 A CB 0.537 19.630 19.000 0.155 0.000 0.856 53 A HN 0.376 nan 8.150 nan 0.000 0.488 54 I N 0.039 120.563 120.570 -0.077 0.000 2.385 54 I HA 0.455 4.620 4.170 -0.009 0.000 0.294 54 I C -0.981 174.957 176.117 -0.298 0.000 0.988 54 I CA -0.303 61.001 61.300 0.007 0.000 1.265 54 I CB 1.193 39.271 38.000 0.130 0.000 1.388 54 I HN 0.095 nan 8.210 nan 0.000 0.480 55 F N 2.657 122.676 119.950 0.116 0.000 2.588 55 F HA 0.284 4.805 4.527 -0.010 0.000 0.310 55 F C 0.471 176.120 175.800 -0.253 0.000 1.082 55 F CA -0.729 57.269 58.000 -0.002 0.000 0.929 55 F CB 1.935 40.916 39.000 -0.031 0.000 1.254 55 F HN 0.259 nan 8.300 nan 0.000 0.455 56 S N 1.239 116.736 115.700 -0.339 0.000 2.549 56 S HA -0.007 4.458 4.470 -0.009 0.000 0.283 56 S C 1.352 175.793 174.600 -0.264 0.000 1.320 56 S CA -0.130 57.597 58.200 -0.788 0.000 1.058 56 S CB 0.591 63.471 63.200 -0.533 0.000 0.882 56 S HN 0.862 nan 8.310 nan 0.000 0.498 57 E N 2.638 122.694 120.200 -0.240 0.000 2.147 57 E HA -0.275 4.070 4.350 -0.009 0.000 0.199 57 E C 0.910 177.476 176.600 -0.057 0.000 1.005 57 E CA 2.184 58.534 56.400 -0.084 0.000 0.810 57 E CB -0.192 29.468 29.700 -0.068 0.000 0.736 57 E HN 0.941 nan 8.360 nan 0.000 0.460 58 D N -0.985 119.373 120.400 -0.070 0.000 2.363 58 D HA -0.077 4.558 4.640 -0.009 0.000 0.226 58 D C 0.901 177.187 176.300 -0.024 0.000 1.020 58 D CA 0.536 54.513 54.000 -0.040 0.000 0.892 58 D CB 0.127 40.909 40.800 -0.031 0.000 0.900 58 D HN 0.272 nan 8.370 nan 0.000 0.531 59 E N -0.044 120.148 120.200 -0.013 0.000 2.601 59 E HA 0.131 4.475 4.350 -0.009 0.000 0.219 59 E C -0.328 176.240 176.600 -0.054 0.000 0.964 59 E CA -0.238 56.180 56.400 0.030 0.000 1.050 59 E CB 1.333 31.110 29.700 0.128 0.000 1.068 59 E HN 0.077 nan 8.360 nan 0.000 0.496 60 V N 3.966 123.803 119.914 -0.129 0.000 2.557 60 V HA -0.005 4.110 4.120 -0.009 0.000 0.301 60 V C -1.995 173.895 176.094 -0.340 0.000 1.026 60 V CA -0.854 61.240 62.300 -0.344 0.000 1.137 60 V CB 0.006 31.750 31.823 -0.131 0.000 0.917 60 V HN 0.043 nan 8.190 nan 0.000 0.484 61 P HA -0.018 nan 4.420 nan 0.000 0.269 61 P C 0.993 178.210 177.300 -0.139 0.000 1.211 61 P CA -0.041 62.899 63.100 -0.266 0.000 0.781 61 P CB 0.524 32.056 31.700 -0.280 0.000 0.877 62 E N 2.071 122.223 120.200 -0.080 0.000 2.085 62 E HA -0.249 4.096 4.350 -0.009 0.000 0.194 62 E C 0.839 177.425 176.600 -0.023 0.000 0.994 62 E CA 1.761 58.135 56.400 -0.043 0.000 0.801 62 E CB -0.329 29.353 29.700 -0.030 0.000 0.743 62 E HN 0.516 nan 8.360 nan 0.000 0.453 63 D N -1.031 119.357 120.400 -0.020 0.000 2.336 63 D HA -0.094 4.541 4.640 -0.009 0.000 0.229 63 D C 1.340 177.670 176.300 0.049 0.000 1.061 63 D CA 0.207 54.213 54.000 0.010 0.000 0.875 63 D CB -0.200 40.607 40.800 0.012 0.000 0.904 63 D HN 0.252 nan 8.370 nan 0.000 0.525 64 M N -0.273 119.353 119.600 0.043 0.000 2.416 64 M HA 0.102 4.577 4.480 -0.009 0.000 0.337 64 M C 1.053 177.482 176.300 0.216 0.000 1.074 64 M CA -0.296 55.117 55.300 0.187 0.000 0.968 64 M CB 0.905 33.518 32.600 0.021 0.000 1.472 64 M HN -0.193 nan 8.290 nan 0.000 0.539 65 Q N 1.005 120.852 119.800 0.078 0.000 2.248 65 Q HA -0.198 4.137 4.340 -0.009 0.000 0.208 65 Q C 1.209 177.235 176.000 0.045 0.000 0.984 65 Q CA 1.652 57.482 55.803 0.045 0.000 0.875 65 Q CB -0.181 28.558 28.738 0.002 0.000 0.910 65 Q HN 0.586 nan 8.270 nan 0.000 0.433 66 E N -0.123 120.081 120.200 0.007 0.000 2.153 66 E HA -0.147 4.198 4.350 -0.009 0.000 0.194 66 E C 1.592 178.099 176.600 -0.154 0.000 0.988 66 E CA 0.804 57.124 56.400 -0.134 0.000 0.811 66 E CB -0.612 28.901 29.700 -0.312 0.000 0.746 66 E HN 0.314 nan 8.360 nan 0.000 0.466 67 F N 0.542 120.498 119.950 0.010 0.000 2.333 67 F HA -0.054 4.469 4.527 -0.007 0.000 0.300 67 F C 1.889 177.722 175.800 0.055 0.000 1.083 67 F CA 0.735 58.773 58.000 0.063 0.000 1.395 67 F CB -0.247 38.816 39.000 0.106 0.000 1.056 67 F HN -0.006 nan 8.300 nan 0.000 0.529 68 I N -0.540 120.128 120.570 0.163 0.000 2.142 68 I HA -0.325 3.840 4.170 -0.009 0.000 0.240 68 I C 2.560 178.694 176.117 0.029 0.000 1.078 68 I CA 1.543 62.895 61.300 0.086 0.000 1.343 68 I CB -0.590 37.437 38.000 0.044 0.000 1.046 68 I HN 0.163 nan 8.210 nan 0.000 0.405 69 Q N 0.934 120.726 119.800 -0.013 0.000 2.119 69 Q HA -0.165 4.169 4.340 -0.009 0.000 0.201 69 Q C 2.436 178.391 176.000 -0.075 0.000 0.972 69 Q CA 1.123 56.894 55.803 -0.054 0.000 0.847 69 Q CB 0.125 28.821 28.738 -0.069 0.000 0.903 69 Q HN 0.518 nan 8.270 nan 0.000 0.433 70 L N 0.759 121.939 121.223 -0.072 0.000 2.046 70 L HA -0.230 4.105 4.340 -0.009 0.000 0.208 70 L C 2.031 178.880 176.870 -0.035 0.000 1.077 70 L CA 1.352 56.142 54.840 -0.084 0.000 0.747 70 L CB -0.508 41.483 42.059 -0.113 0.000 0.896 70 L HN 0.422 nan 8.230 nan 0.000 0.432 71 N N -0.370 118.361 118.700 0.053 0.000 2.104 71 N HA -0.187 4.548 4.740 -0.009 0.000 0.190 71 N C 1.775 177.214 175.510 -0.117 0.000 1.024 71 N CA 1.348 54.411 53.050 0.021 0.000 0.853 71 N CB 0.008 38.540 38.487 0.075 0.000 1.008 71 N HN 0.356 nan 8.380 nan 0.000 0.424 72 A N 1.822 124.564 122.820 -0.129 0.000 1.898 72 A HA -0.129 4.186 4.320 -0.009 0.000 0.216 72 A C 2.085 179.509 177.584 -0.266 0.000 1.181 72 A CA 1.154 53.063 52.037 -0.214 0.000 0.620 72 A CB -0.217 18.697 19.000 -0.143 0.000 0.819 72 A HN 0.191 nan 8.150 nan 0.000 0.442 73 E N 0.090 120.160 120.200 -0.216 0.000 2.047 73 E HA -0.095 4.250 4.350 -0.009 0.000 0.191 73 E C 2.027 178.442 176.600 -0.308 0.000 0.987 73 E CA 0.969 57.230 56.400 -0.230 0.000 0.799 73 E CB -0.420 29.163 29.700 -0.195 0.000 0.752 73 E HN 0.650 nan 8.360 nan 0.000 0.449 74 L N 0.576 121.567 121.223 -0.387 0.000 2.291 74 L HA -0.029 4.306 4.340 -0.009 0.000 0.214 74 L C 2.404 178.983 176.870 -0.483 0.000 1.120 74 L CA 0.592 55.042 54.840 -0.649 0.000 0.799 74 L CB -0.359 41.071 42.059 -1.049 0.000 0.925 74 L HN 0.037 nan 8.230 nan 0.000 0.446 75 A N -0.410 122.188 122.820 -0.369 0.000 2.015 75 A HA -0.128 4.186 4.320 -0.009 0.000 0.219 75 A C 2.125 179.401 177.584 -0.513 0.000 1.163 75 A CA 1.065 52.841 52.037 -0.435 0.000 0.646 75 A CB -0.157 18.475 19.000 -0.613 0.000 0.806 75 A HN 0.288 nan 8.150 nan 0.000 0.448 76 E N -0.253 119.719 120.200 -0.381 0.000 2.285 76 E HA -0.070 4.275 4.350 -0.009 0.000 0.194 76 E C 1.956 178.480 176.600 -0.126 0.000 0.997 76 E CA 1.520 57.777 56.400 -0.237 0.000 0.845 76 E CB -0.078 29.509 29.700 -0.189 0.000 0.782 76 E HN 0.665 nan 8.360 nan 0.000 0.491 77 V N -3.976 115.868 119.914 -0.116 0.000 3.570 77 V HA 0.215 4.329 4.120 -0.009 0.000 0.257 77 V C 0.661 176.901 176.094 0.243 0.000 1.272 77 V CA -0.394 61.917 62.300 0.019 0.000 1.079 77 V CB -0.156 31.642 31.823 -0.042 0.000 0.829 77 V HN -0.051 nan 8.190 nan 0.000 0.454 78 W N 2.648 123.988 121.300 0.066 0.000 2.313 78 W HA 0.573 5.230 4.660 -0.005 0.000 0.328 78 W C -2.282 174.394 176.519 0.263 0.000 1.197 78 W CA -2.837 54.596 57.345 0.148 0.000 1.235 78 W CB -0.042 29.520 29.460 0.170 0.000 1.158 78 W HN 0.066 nan 8.180 nan 0.000 0.578 79 P HA -0.053 nan 4.420 nan 0.000 0.271 79 P C -0.125 177.307 177.300 0.219 0.000 1.216 79 P CA -0.072 63.195 63.100 0.278 0.000 0.776 79 P CB 0.729 32.502 31.700 0.121 0.000 0.881 80 N N 2.214 120.950 118.700 0.059 0.000 2.412 80 N HA 0.065 4.799 4.740 -0.009 0.000 0.254 80 N C -0.393 175.006 175.510 -0.184 0.000 1.232 80 N CA -0.185 52.647 53.050 -0.364 0.000 0.880 80 N CB 0.228 38.548 38.487 -0.279 0.000 1.076 80 N HN 0.430 nan 8.380 nan 0.000 0.458 81 I N 2.992 123.453 120.570 -0.181 0.000 2.406 81 I HA 0.175 4.340 4.170 -0.009 0.000 0.290 81 I C 0.844 176.916 176.117 -0.075 0.000 0.999 81 I CA -0.344 60.904 61.300 -0.087 0.000 1.124 81 I CB 1.535 39.500 38.000 -0.058 0.000 1.289 81 I HN 0.677 nan 8.210 nan 0.000 0.441 82 T N 1.639 116.156 114.554 -0.062 0.000 3.003 82 T HA 0.374 4.719 4.350 -0.009 0.000 0.261 82 T C 0.286 174.957 174.700 -0.049 0.000 1.003 82 T CA -0.205 61.867 62.100 -0.046 0.000 0.917 82 T CB 0.076 68.922 68.868 -0.037 0.000 1.084 82 T HN 0.590 nan 8.240 nan 0.000 0.522 83 E N 1.413 121.580 120.200 -0.055 0.000 2.222 83 E HA 0.375 4.719 4.350 -0.009 0.000 0.267 83 E C -0.885 175.676 176.600 -0.065 0.000 0.884 83 E CA -0.888 55.480 56.400 -0.053 0.000 0.764 83 E CB 2.400 32.075 29.700 -0.041 0.000 1.169 83 E HN 0.162 nan 8.360 nan 0.000 0.413 84 K N 2.963 123.323 120.400 -0.068 0.000 2.469 84 K HA -0.012 4.303 4.320 -0.009 0.000 0.274 84 K C -0.098 176.473 176.600 -0.049 0.000 0.983 84 K CA 0.558 56.805 56.287 -0.067 0.000 0.974 84 K CB 0.558 33.023 32.500 -0.058 0.000 0.913 84 K HN 0.545 nan 8.250 nan 0.000 0.493 85 K N 2.009 122.383 120.400 -0.044 0.000 2.283 85 K HA 0.261 4.576 4.320 -0.009 0.000 0.257 85 K C -1.014 175.574 176.600 -0.020 0.000 1.066 85 K CA -0.916 55.350 56.287 -0.034 0.000 0.891 85 K CB 0.806 33.280 32.500 -0.042 0.000 1.438 85 K HN 0.410 nan 8.250 nan 0.000 0.464 86 D N 1.969 122.359 120.400 -0.017 0.000 2.399 86 D HA 0.197 4.831 4.640 -0.009 0.000 0.241 86 D C -2.088 174.204 176.300 -0.013 0.000 1.133 86 D CA -0.700 53.297 54.000 -0.005 0.000 0.890 86 D CB 0.971 41.766 40.800 -0.009 0.000 1.201 86 D HN 0.256 nan 8.370 nan 0.000 0.432 87 P HA 0.055 nan 4.420 nan 0.000 0.269 87 P C 0.041 177.284 177.300 -0.095 0.000 1.215 87 P CA -0.226 62.833 63.100 -0.069 0.000 0.780 87 P CB 0.629 32.303 31.700 -0.043 0.000 0.898 88 L N 3.988 125.125 121.223 -0.143 0.000 2.499 88 L HA -0.028 4.306 4.340 -0.009 0.000 0.281 88 L C -1.106 175.723 176.870 -0.069 0.000 1.234 88 L CA -0.895 53.883 54.840 -0.103 0.000 0.839 88 L CB -0.200 41.786 42.059 -0.122 0.000 1.104 88 L HN 0.396 nan 8.230 nan 0.000 0.500 89 P HA -0.105 nan 4.420 nan 0.000 0.216 89 P C 0.179 177.490 177.300 0.018 0.000 1.153 89 P CA 1.109 64.207 63.100 -0.004 0.000 0.848 89 P CB 0.218 31.920 31.700 0.003 0.000 0.787 90 D N -1.809 118.620 120.400 0.049 0.000 2.427 90 D HA 0.228 4.863 4.640 -0.009 0.000 0.224 90 D C 1.552 177.934 176.300 0.137 0.000 1.157 90 D CA -0.064 53.999 54.000 0.105 0.000 0.828 90 D CB -0.500 40.410 40.800 0.183 0.000 0.974 90 D HN -0.050 nan 8.370 nan 0.000 0.498 91 A N 0.946 123.779 122.820 0.022 0.000 1.948 91 A HA -0.244 4.071 4.320 -0.009 0.000 0.220 91 A C 1.858 179.463 177.584 0.035 0.000 1.177 91 A CA 1.610 53.605 52.037 -0.070 0.000 0.636 91 A CB -0.204 18.564 19.000 -0.387 0.000 0.815 91 A HN 0.255 nan 8.150 nan 0.000 0.449 92 E N -0.110 120.137 120.200 0.078 0.000 2.474 92 E HA 0.026 4.371 4.350 -0.009 0.000 0.194 92 E C 0.708 177.340 176.600 0.054 0.000 1.041 92 E CA 0.750 57.219 56.400 0.116 0.000 0.874 92 E CB -0.419 29.360 29.700 0.132 0.000 0.914 92 E HN 0.466 nan 8.360 nan 0.000 0.498 93 D N 0.441 120.843 120.400 0.005 0.000 2.117 93 D HA -0.116 4.519 4.640 -0.009 0.000 0.198 93 D C 0.814 176.977 176.300 -0.229 0.000 0.982 93 D CA 1.018 54.930 54.000 -0.147 0.000 0.828 93 D CB -0.267 40.387 40.800 -0.245 0.000 0.967 93 D HN 0.374 nan 8.370 nan 0.000 0.464 94 W N 1.120 122.405 121.300 -0.024 0.000 2.863 94 W HA 0.042 4.698 4.660 -0.007 0.000 0.258 94 W C 0.588 177.114 176.519 0.012 0.000 1.298 94 W CA -0.474 56.856 57.345 -0.026 0.000 1.451 94 W CB 0.199 29.620 29.460 -0.063 0.000 1.107 94 W HN -0.207 nan 8.180 nan 0.000 0.641 95 D N 0.389 120.921 120.400 0.221 0.000 2.368 95 D HA 0.153 4.787 4.640 -0.009 0.000 0.268 95 D C 1.205 177.595 176.300 0.150 0.000 1.298 95 D CA 1.804 55.926 54.000 0.204 0.000 0.938 95 D CB 0.417 41.357 40.800 0.233 0.000 1.101 95 D HN 0.337 nan 8.370 nan 0.000 0.509 96 G N 2.603 111.493 108.800 0.151 0.000 2.211 96 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.201 96 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.201 96 G C 0.331 175.294 174.900 0.106 0.000 0.997 96 G CA 0.016 45.183 45.100 0.111 0.000 0.652 96 G HN 0.549 nan 8.290 nan 0.000 0.500 97 V N 2.715 122.714 119.914 0.142 0.000 2.572 97 V HA 0.435 4.549 4.120 -0.009 0.000 0.291 97 V C 0.996 177.193 176.094 0.172 0.000 1.039 97 V CA 0.573 62.965 62.300 0.152 0.000 1.055 97 V CB 1.187 33.152 31.823 0.237 0.000 0.969 97 V HN 0.712 nan 8.190 nan 0.000 0.482 98 K N 3.557 124.039 120.400 0.137 0.000 2.090 98 K HA 0.669 4.983 4.320 -0.009 0.000 0.250 98 K C 0.774 177.467 176.600 0.154 0.000 1.004 98 K CA 0.185 56.549 56.287 0.128 0.000 0.919 98 K CB 1.002 33.557 32.500 0.092 0.000 1.045 98 K HN 0.998 nan 8.250 nan 0.000 0.471 99 G N 1.097 109.981 108.800 0.140 0.000 2.160 99 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.244 99 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.244 99 G C 0.320 175.319 174.900 0.166 0.000 1.022 99 G CA 0.511 45.692 45.100 0.135 0.000 0.741 99 G HN 0.697 nan 8.290 nan 0.000 0.508 100 K N -0.860 119.660 120.400 0.200 0.000 2.486 100 K HA 0.199 4.514 4.320 -0.009 0.000 0.194 100 K C 2.352 179.033 176.600 0.134 0.000 1.033 100 K CA 0.650 57.080 56.287 0.239 0.000 1.004 100 K CB 0.015 32.620 32.500 0.176 0.000 0.798 100 K HN 0.383 nan 8.250 nan 0.000 0.495 101 L N 2.104 123.385 121.223 0.096 0.000 2.191 101 L HA -0.203 4.132 4.340 -0.009 0.000 0.212 101 L C 2.237 179.061 176.870 -0.077 0.000 1.103 101 L CA 1.647 56.495 54.840 0.014 0.000 0.769 101 L CB -0.340 41.731 42.059 0.020 0.000 0.908 101 L HN 0.216 nan 8.230 nan 0.000 0.438 102 Q N -2.317 117.408 119.800 -0.125 0.000 2.364 102 Q HA -0.202 4.132 4.340 -0.009 0.000 0.207 102 Q C 1.208 177.020 176.000 -0.313 0.000 0.970 102 Q CA 1.861 57.530 55.803 -0.224 0.000 0.888 102 Q CB -0.603 27.972 28.738 -0.271 0.000 0.951 102 Q HN 0.607 nan 8.270 nan 0.000 0.469 103 H N -0.106 118.920 119.070 -0.074 0.000 2.539 103 H HA 0.239 4.790 4.556 -0.009 0.000 0.269 103 H C 0.002 175.264 175.328 -0.111 0.000 0.980 103 H CA -0.526 55.450 56.048 -0.120 0.000 1.152 103 H CB 0.388 30.007 29.762 -0.240 0.000 1.407 103 H HN 0.139 nan 8.280 nan 0.000 0.564 104 L N 1.942 123.159 121.223 -0.009 0.000 2.485 104 L HA 0.021 4.355 4.340 -0.009 0.000 0.275 104 L C -0.190 176.715 176.870 0.059 0.000 1.207 104 L CA 0.462 55.303 54.840 0.001 0.000 0.855 104 L CB 0.600 42.622 42.059 -0.062 0.000 1.114 104 L HN 0.208 nan 8.230 nan 0.000 0.485 105 E N 4.507 124.782 120.200 0.124 0.000 2.210 105 E HA 0.379 4.724 4.350 -0.009 0.000 0.266 105 E C -0.855 175.908 176.600 0.271 0.000 0.883 105 E CA -0.889 55.591 56.400 0.132 0.000 0.761 105 E CB 1.926 31.668 29.700 0.071 0.000 1.156 105 E HN 0.536 nan 8.360 nan 0.000 0.412 106 R N 0.000 120.654 120.500 0.256 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.335 56.100 0.391 0.000 0.921 106 R CB 0.000 30.433 30.300 0.221 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535