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 1u2w_1_C DATA FIRST_RESID 17 DATA SEQUENCE VNRIQGDLQT VDISGVSQIL KAIADENRAK ITYALCQDEE LCVCDIANIL DATA SEQUENCE GVTIANASHH LRTLYKQGVV NFRKEGKLAL YSLGDEHIRQ IMMIALAH 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.094 176.094 -0.001 0.000 1.182 17 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 17 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 18 N N 1.831 120.531 118.700 -0.001 0.000 2.094 18 N HA -0.199 4.542 4.740 0.002 0.000 0.191 18 N C 1.763 177.272 175.510 -0.001 0.000 1.023 18 N CA 2.307 55.357 53.050 -0.001 0.000 0.857 18 N CB -0.389 38.098 38.487 -0.001 0.000 1.013 18 N HN 0.770 nan 8.380 nan 0.000 0.426 19 R N 0.644 121.143 120.500 -0.001 0.000 2.090 19 R HA 0.104 4.445 4.340 0.002 0.000 0.228 19 R C 2.016 178.315 176.300 -0.002 0.000 1.110 19 R CA 0.939 57.038 56.100 -0.001 0.000 0.973 19 R CB -0.562 29.737 30.300 -0.001 0.000 0.869 19 R HN 0.161 nan 8.270 nan 0.000 0.440 20 I N 1.187 121.755 120.570 -0.002 0.000 2.353 20 I HA -0.182 3.989 4.170 0.002 0.000 0.248 20 I C 2.732 178.848 176.117 -0.002 0.000 1.119 20 I CA 1.190 62.488 61.300 -0.002 0.000 1.417 20 I CB -0.324 37.675 38.000 -0.002 0.000 1.078 20 I HN 0.328 nan 8.210 nan 0.000 0.421 21 Q N 0.718 120.517 119.800 -0.002 0.000 2.096 21 Q HA -0.182 4.158 4.340 0.002 0.000 0.204 21 Q C 2.299 178.297 176.000 -0.003 0.000 0.982 21 Q CA 1.803 57.605 55.803 -0.002 0.000 0.850 21 Q CB -0.322 28.415 28.738 -0.002 0.000 0.901 21 Q HN 0.630 nan 8.270 nan 0.000 0.422 22 G N 0.879 109.677 108.800 -0.003 0.000 2.459 22 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 22 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 22 G C 0.925 175.823 174.900 -0.004 0.000 1.183 22 G CA 1.190 46.288 45.100 -0.003 0.000 0.776 22 G HN 0.332 nan 8.290 nan 0.000 0.552 23 D N 0.593 120.990 120.400 -0.004 0.000 2.104 23 D HA -0.101 4.540 4.640 0.002 0.000 0.194 23 D C 2.633 178.930 176.300 -0.006 0.000 0.994 23 D CA 0.549 54.547 54.000 -0.005 0.000 0.830 23 D CB -0.433 40.364 40.800 -0.005 0.000 0.959 23 D HN 0.285 nan 8.370 nan 0.000 0.452 24 L N 0.547 121.767 121.223 -0.005 0.000 2.043 24 L HA -0.231 4.109 4.340 0.002 0.000 0.212 24 L C 2.504 179.371 176.870 -0.006 0.000 1.075 24 L CA 1.292 56.129 54.840 -0.006 0.000 0.752 24 L CB -0.363 41.693 42.059 -0.005 0.000 0.891 24 L HN 0.054 nan 8.230 nan 0.000 0.432 25 Q N -1.046 118.751 119.800 -0.005 0.000 2.364 25 Q HA -0.154 4.187 4.340 0.002 0.000 0.207 25 Q C 1.864 177.861 176.000 -0.006 0.000 0.970 25 Q CA 1.729 57.529 55.803 -0.005 0.000 0.888 25 Q CB -0.028 28.708 28.738 -0.004 0.000 0.951 25 Q HN 0.631 nan 8.270 nan 0.000 0.469 26 T N -3.342 111.208 114.554 -0.006 0.000 3.086 26 T HA 0.205 4.556 4.350 0.002 0.000 0.250 26 T C 0.517 175.211 174.700 -0.009 0.000 1.074 26 T CA -0.061 62.035 62.100 -0.007 0.000 0.988 26 T CB 0.054 68.918 68.868 -0.006 0.000 0.988 26 T HN 0.063 nan 8.240 nan 0.000 0.530 27 V N -1.730 118.178 119.914 -0.010 0.000 2.864 27 V HA 0.657 4.778 4.120 0.002 0.000 0.314 27 V C -0.886 175.200 176.094 -0.013 0.000 1.073 27 V CA -1.168 61.125 62.300 -0.013 0.000 0.956 27 V CB 1.909 33.723 31.823 -0.015 0.000 1.023 27 V HN 0.020 nan 8.190 nan 0.000 0.435 28 D N 1.931 122.322 120.400 -0.015 0.000 2.713 28 D HA 0.320 4.961 4.640 0.002 0.000 0.229 28 D C 1.096 177.387 176.300 -0.015 0.000 1.136 28 D CA 0.055 54.047 54.000 -0.014 0.000 1.010 28 D CB -0.210 40.580 40.800 -0.016 0.000 1.084 28 D HN 0.604 nan 8.370 nan 0.000 0.495 29 I N 0.123 120.686 120.570 -0.013 0.000 2.394 29 I HA -0.230 3.941 4.170 0.002 0.000 0.251 29 I C 2.273 178.384 176.117 -0.011 0.000 1.136 29 I CA 0.480 61.772 61.300 -0.012 0.000 1.425 29 I CB -0.118 37.876 38.000 -0.010 0.000 1.079 29 I HN 0.237 nan 8.210 nan 0.000 0.425 30 S N 0.978 116.672 115.700 -0.009 0.000 2.359 30 S HA -0.170 4.301 4.470 0.002 0.000 0.224 30 S C 2.128 176.723 174.600 -0.008 0.000 1.035 30 S CA 1.841 60.037 58.200 -0.007 0.000 1.018 30 S CB -0.609 62.588 63.200 -0.005 0.000 0.876 30 S HN 0.562 nan 8.310 nan 0.000 0.448 31 G N 0.635 109.429 108.800 -0.011 0.000 2.418 31 G HA2 -0.126 3.835 3.960 0.002 0.000 0.217 31 G HA3 -0.126 3.835 3.960 0.002 0.000 0.217 31 G C 1.497 176.389 174.900 -0.015 0.000 1.158 31 G CA 1.039 46.131 45.100 -0.013 0.000 0.771 31 G HN 0.473 nan 8.290 nan 0.000 0.545 32 V N 1.261 121.164 119.914 -0.017 0.000 2.287 32 V HA -0.215 3.906 4.120 0.002 0.000 0.248 32 V C 3.134 179.220 176.094 -0.013 0.000 1.053 32 V CA 2.300 64.588 62.300 -0.019 0.000 1.027 32 V CB -0.697 31.113 31.823 -0.022 0.000 0.646 32 V HN 0.373 nan 8.190 nan 0.000 0.447 33 S N -0.782 114.912 115.700 -0.010 0.000 2.370 33 S HA -0.295 4.176 4.470 0.002 0.000 0.226 33 S C 1.984 176.582 174.600 -0.004 0.000 1.033 33 S CA 1.678 59.873 58.200 -0.007 0.000 1.011 33 S CB -0.361 62.837 63.200 -0.005 0.000 0.852 33 S HN 0.653 nan 8.310 nan 0.000 0.457 34 Q N 0.182 119.980 119.800 -0.003 0.000 2.096 34 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 34 Q C 2.280 178.281 176.000 0.002 0.000 0.982 34 Q CA 1.378 57.181 55.803 0.000 0.000 0.850 34 Q CB -0.299 28.438 28.738 -0.001 0.000 0.901 34 Q HN 0.558 nan 8.270 nan 0.000 0.422 35 I N 0.278 120.847 120.570 -0.003 0.000 2.286 35 I HA -0.246 3.925 4.170 0.002 0.000 0.245 35 I C 1.881 178.000 176.117 0.003 0.000 1.104 35 I CA 0.800 62.100 61.300 0.000 0.000 1.397 35 I CB 0.110 38.107 38.000 -0.005 0.000 1.072 35 I HN 0.166 nan 8.210 nan 0.000 0.417 36 L N 0.508 121.730 121.223 -0.002 0.000 2.046 36 L HA -0.222 4.119 4.340 0.002 0.000 0.208 36 L C 2.539 179.408 176.870 -0.000 0.000 1.077 36 L CA 1.343 56.181 54.840 -0.003 0.000 0.747 36 L CB -0.665 41.388 42.059 -0.010 0.000 0.896 36 L HN 0.168 nan 8.230 nan 0.000 0.432 37 K N 0.324 120.725 120.400 0.003 0.000 2.097 37 K HA -0.121 4.200 4.320 0.002 0.000 0.206 37 K C 2.121 178.730 176.600 0.015 0.000 1.049 37 K CA 1.248 57.540 56.287 0.008 0.000 0.933 37 K CB -0.187 32.319 32.500 0.011 0.000 0.717 37 K HN 0.261 nan 8.250 nan 0.000 0.442 38 A N 0.773 123.604 122.820 0.017 0.000 1.865 38 A HA -0.167 4.154 4.320 0.002 0.000 0.217 38 A C 2.126 179.723 177.584 0.022 0.000 1.191 38 A CA 1.827 53.879 52.037 0.025 0.000 0.623 38 A CB -0.710 18.304 19.000 0.024 0.000 0.826 38 A HN 0.325 nan 8.150 nan 0.000 0.444 39 I N -0.329 120.251 120.570 0.016 0.000 2.394 39 I HA -0.212 3.958 4.170 0.002 0.000 0.251 39 I C 2.801 178.919 176.117 0.002 0.000 1.136 39 I CA 0.884 62.192 61.300 0.013 0.000 1.425 39 I CB -0.274 37.737 38.000 0.018 0.000 1.079 39 I HN 0.348 nan 8.210 nan 0.000 0.425 40 A N -0.229 122.590 122.820 -0.001 0.000 2.014 40 A HA -0.165 4.156 4.320 0.002 0.000 0.218 40 A C 1.237 178.813 177.584 -0.013 0.000 1.163 40 A CA 0.483 52.514 52.037 -0.010 0.000 0.652 40 A CB -0.525 18.469 19.000 -0.010 0.000 0.808 40 A HN 0.450 nan 8.150 nan 0.000 0.449 41 D N -0.146 120.250 120.400 -0.008 0.000 2.525 41 D HA -0.029 4.612 4.640 0.002 0.000 0.235 41 D C 0.527 176.796 176.300 -0.050 0.000 1.137 41 D CA 0.337 54.328 54.000 -0.014 0.000 0.868 41 D CB 0.657 41.463 40.800 0.010 0.000 1.180 41 D HN 0.366 nan 8.370 nan 0.000 0.465 42 E N 2.700 122.871 120.200 -0.048 0.000 2.085 42 E HA -0.196 4.155 4.350 0.002 0.000 0.194 42 E C 1.496 178.035 176.600 -0.102 0.000 0.994 42 E CA 1.271 57.635 56.400 -0.060 0.000 0.801 42 E CB 0.021 29.697 29.700 -0.041 0.000 0.743 42 E HN 0.461 nan 8.360 nan 0.000 0.453 43 N N 0.193 118.783 118.700 -0.183 0.000 2.354 43 N HA -0.025 4.716 4.740 0.002 0.000 0.179 43 N C 1.471 176.809 175.510 -0.286 0.000 1.021 43 N CA 0.608 53.495 53.050 -0.273 0.000 0.887 43 N CB 0.025 38.235 38.487 -0.461 0.000 0.974 43 N HN 0.124 nan 8.380 nan 0.000 0.437 44 R N 0.425 120.757 120.500 -0.280 0.000 2.148 44 R HA 0.112 4.453 4.340 0.002 0.000 0.223 44 R C 1.925 178.192 176.300 -0.056 0.000 1.088 44 R CA 0.923 56.932 56.100 -0.150 0.000 0.985 44 R CB -0.065 30.192 30.300 -0.071 0.000 0.880 44 R HN 0.135 nan 8.270 nan 0.000 0.451 45 A N 1.404 124.196 122.820 -0.047 0.000 1.930 45 A HA -0.103 4.218 4.320 0.002 0.000 0.215 45 A C 1.819 179.423 177.584 0.035 0.000 1.176 45 A CA 0.984 53.022 52.037 0.000 0.000 0.632 45 A CB -0.054 18.937 19.000 -0.016 0.000 0.819 45 A HN 0.145 nan 8.150 nan 0.000 0.445 46 K N -0.239 120.162 120.400 0.001 0.000 2.057 46 K HA -0.002 4.319 4.320 0.002 0.000 0.206 46 K C 1.759 178.405 176.600 0.077 0.000 1.050 46 K CA 1.374 57.687 56.287 0.043 0.000 0.935 46 K CB -0.354 32.144 32.500 -0.004 0.000 0.715 46 K HN 0.500 nan 8.250 nan 0.000 0.439 47 I N 1.045 121.625 120.570 0.017 0.000 2.127 47 I HA -0.305 3.866 4.170 0.002 0.000 0.241 47 I C 2.224 178.367 176.117 0.043 0.000 1.075 47 I CA 1.435 62.744 61.300 0.016 0.000 1.334 47 I CB -0.618 37.369 38.000 -0.022 0.000 1.040 47 I HN 0.183 nan 8.210 nan 0.000 0.405 48 T N -0.187 114.399 114.554 0.053 0.000 2.720 48 T HA -0.266 4.085 4.350 0.002 0.000 0.268 48 T C 1.789 176.534 174.700 0.075 0.000 1.037 48 T CA 1.627 63.765 62.100 0.063 0.000 1.144 48 T CB -0.488 68.419 68.868 0.064 0.000 0.864 48 T HN 0.362 nan 8.240 nan 0.000 0.444 49 Y N 1.883 122.185 120.300 0.003 0.000 2.242 49 Y HA 0.029 4.580 4.550 0.001 0.000 0.291 49 Y C 2.474 178.380 175.900 0.010 0.000 1.137 49 Y CA 0.774 58.877 58.100 0.006 0.000 1.181 49 Y CB -0.596 37.864 38.460 -0.000 0.000 0.989 49 Y HN 0.180 nan 8.280 nan 0.000 0.527 50 A N 0.108 122.944 122.820 0.027 0.000 1.930 50 A HA -0.124 4.197 4.320 0.002 0.000 0.217 50 A C 2.127 179.657 177.584 -0.089 0.000 1.175 50 A CA 1.609 53.625 52.037 -0.034 0.000 0.627 50 A CB -1.064 17.962 19.000 0.043 0.000 0.815 50 A HN 0.525 nan 8.150 nan 0.000 0.443 51 L N -0.589 120.606 121.223 -0.046 0.000 2.551 51 L HA -0.134 4.207 4.340 0.002 0.000 0.228 51 L C 1.753 178.582 176.870 -0.069 0.000 1.153 51 L CA 0.120 54.945 54.840 -0.024 0.000 0.851 51 L CB -0.391 41.687 42.059 0.031 0.000 0.959 51 L HN 0.470 nan 8.230 nan 0.000 0.451 52 C N -0.610 118.595 119.300 -0.158 0.000 2.500 52 C HA -0.019 4.442 4.460 0.002 0.000 0.273 52 C C 2.436 177.303 174.990 -0.205 0.000 1.428 52 C CA -0.027 58.876 59.018 -0.191 0.000 1.766 52 C CB -0.509 27.068 27.740 -0.271 0.000 1.817 52 C HN 0.537 nan 8.230 nan 0.000 0.543 53 Q N 0.244 119.915 119.800 -0.214 0.000 2.402 53 Q HA 0.202 4.543 4.340 0.002 0.000 0.206 53 Q C 0.130 176.083 176.000 -0.077 0.000 0.919 53 Q CA 1.005 56.713 55.803 -0.158 0.000 0.923 53 Q CB 0.143 28.784 28.738 -0.160 0.000 1.048 53 Q HN 0.615 nan 8.270 nan 0.000 0.515 54 D N -1.082 119.284 120.400 -0.056 0.000 2.583 54 D HA 0.160 4.801 4.640 0.002 0.000 0.248 54 D C 0.153 176.445 176.300 -0.014 0.000 1.209 54 D CA -0.372 53.613 54.000 -0.025 0.000 0.848 54 D CB 1.412 42.206 40.800 -0.009 0.000 1.431 54 D HN -0.236 nan 8.370 nan 0.000 0.436 55 E N 0.088 120.285 120.200 -0.005 0.000 2.106 55 E HA -0.042 4.309 4.350 0.002 0.000 0.192 55 E C -0.139 176.473 176.600 0.020 0.000 0.984 55 E CA 0.929 57.330 56.400 0.002 0.000 0.806 55 E CB 0.412 30.112 29.700 -0.000 0.000 0.750 55 E HN 0.340 nan 8.360 nan 0.000 0.458 56 E N -0.336 119.881 120.200 0.029 0.000 2.383 56 E HA 0.499 4.850 4.350 0.002 0.000 0.275 56 E C -1.309 175.328 176.600 0.062 0.000 0.918 56 E CA -0.422 56.011 56.400 0.055 0.000 0.764 56 E CB 2.267 31.994 29.700 0.046 0.000 1.252 56 E HN -0.088 nan 8.360 nan 0.000 0.449 57 L N 1.325 122.609 121.223 0.101 0.000 2.409 57 L HA 0.542 4.883 4.340 0.002 0.000 0.262 57 L C -0.191 176.762 176.870 0.138 0.000 0.992 57 L CA -1.129 53.766 54.840 0.091 0.000 0.817 57 L CB 1.630 43.731 42.059 0.070 0.000 1.350 57 L HN 0.760 nan 8.230 nan 0.000 0.411 58 C N -0.089 119.272 119.300 0.103 0.000 2.403 58 C HA 0.407 4.868 4.460 0.002 0.000 0.361 58 C C 1.816 176.864 174.990 0.097 0.000 1.274 58 C CA -0.442 58.651 59.018 0.125 0.000 2.433 58 C CB 1.246 29.032 27.740 0.077 0.000 2.323 58 C HN 0.764 nan 8.230 nan 0.000 0.614 59 V N 0.934 120.903 119.914 0.092 0.000 2.490 59 V HA -0.136 3.985 4.120 0.002 0.000 0.250 59 V C 2.275 178.370 176.094 0.002 0.000 1.061 59 V CA 2.661 64.966 62.300 0.008 0.000 1.064 59 V CB -0.808 31.014 31.823 -0.003 0.000 0.670 59 V HN 1.111 nan 8.190 nan 0.000 0.461 60 C N 0.143 119.454 119.300 0.017 0.000 2.446 60 C HA -0.070 4.391 4.460 0.002 0.000 0.277 60 C C 2.342 177.341 174.990 0.014 0.000 1.275 60 C CA 0.851 59.876 59.018 0.012 0.000 1.727 60 C CB -1.215 26.533 27.740 0.014 0.000 2.010 60 C HN 0.633 nan 8.230 nan 0.000 0.486 61 D N 1.180 121.593 120.400 0.021 0.000 2.106 61 D HA -0.128 4.513 4.640 0.002 0.000 0.191 61 D C 1.869 178.179 176.300 0.017 0.000 0.997 61 D CA 1.347 55.360 54.000 0.022 0.000 0.834 61 D CB -0.419 40.398 40.800 0.029 0.000 0.956 61 D HN 0.453 nan 8.370 nan 0.000 0.448 62 I N 0.983 121.560 120.570 0.010 0.000 2.179 62 I HA -0.264 3.907 4.170 0.002 0.000 0.242 62 I C 2.502 178.621 176.117 0.004 0.000 1.088 62 I CA 1.036 62.337 61.300 0.001 0.000 1.357 62 I CB -0.257 37.724 38.000 -0.032 0.000 1.051 62 I HN -0.071 nan 8.210 nan 0.000 0.409 63 A N 0.922 123.743 122.820 0.003 0.000 1.884 63 A HA -0.333 3.987 4.320 0.002 0.000 0.219 63 A C 2.120 179.712 177.584 0.013 0.000 1.197 63 A CA 2.675 54.718 52.037 0.011 0.000 0.637 63 A CB -0.935 18.069 19.000 0.007 0.000 0.827 63 A HN 0.475 nan 8.150 nan 0.000 0.450 64 N N -0.187 118.521 118.700 0.012 0.000 2.142 64 N HA -0.052 4.689 4.740 0.002 0.000 0.186 64 N C 1.546 177.065 175.510 0.016 0.000 1.023 64 N CA 1.499 54.557 53.050 0.013 0.000 0.852 64 N CB -0.433 38.062 38.487 0.013 0.000 0.998 64 N HN 0.535 nan 8.380 nan 0.000 0.424 65 I N 0.115 120.696 120.570 0.019 0.000 2.118 65 I HA -0.289 3.882 4.170 0.002 0.000 0.241 65 I C 1.606 177.735 176.117 0.021 0.000 1.070 65 I CA 0.915 62.229 61.300 0.024 0.000 1.327 65 I CB -0.232 37.787 38.000 0.031 0.000 1.034 65 I HN 0.099 nan 8.210 nan 0.000 0.405 66 L N 0.610 121.843 121.223 0.017 0.000 2.376 66 L HA 0.055 4.396 4.340 0.002 0.000 0.219 66 L C 1.623 178.500 176.870 0.012 0.000 1.133 66 L CA 1.226 56.073 54.840 0.011 0.000 0.816 66 L CB -1.333 40.731 42.059 0.009 0.000 0.933 66 L HN 0.458 nan 8.230 nan 0.000 0.449 67 G N 0.071 108.880 108.800 0.014 0.000 2.272 67 G HA2 -0.164 3.797 3.960 0.002 0.000 0.280 67 G HA3 -0.164 3.797 3.960 0.002 0.000 0.280 67 G C 0.212 175.122 174.900 0.016 0.000 1.067 67 G CA 0.426 45.533 45.100 0.013 0.000 0.902 67 G HN 0.454 nan 8.290 nan 0.000 0.500 68 V N -3.318 116.610 119.914 0.023 0.000 3.158 68 V HA 0.971 5.092 4.120 0.002 0.000 0.315 68 V C 0.861 176.968 176.094 0.021 0.000 1.148 68 V CA -0.077 62.241 62.300 0.030 0.000 1.042 68 V CB 1.418 33.277 31.823 0.061 0.000 1.101 68 V HN 1.232 nan 8.190 nan 0.000 0.448 69 T N -1.286 113.277 114.554 0.016 0.000 2.813 69 T HA 0.379 4.730 4.350 0.002 0.000 0.297 69 T C 1.054 175.757 174.700 0.005 0.000 1.036 69 T CA 0.294 62.397 62.100 0.005 0.000 1.044 69 T CB 0.476 69.341 68.868 -0.005 0.000 0.993 69 T HN 0.591 nan 8.240 nan 0.000 0.535 70 I N 1.311 121.880 120.570 -0.002 0.000 2.286 70 I HA -0.090 4.080 4.170 0.002 0.000 0.248 70 I C 2.932 179.041 176.117 -0.012 0.000 1.115 70 I CA 1.554 62.850 61.300 -0.006 0.000 1.392 70 I CB -0.762 37.233 38.000 -0.008 0.000 1.065 70 I HN 0.899 nan 8.210 nan 0.000 0.418 71 A N 0.773 123.584 122.820 -0.014 0.000 1.877 71 A HA -0.295 4.026 4.320 0.002 0.000 0.216 71 A C 2.077 179.651 177.584 -0.017 0.000 1.186 71 A CA 2.428 54.454 52.037 -0.019 0.000 0.620 71 A CB -0.960 18.025 19.000 -0.025 0.000 0.822 71 A HN 0.480 nan 8.150 nan 0.000 0.443 72 N N 0.056 118.744 118.700 -0.020 0.000 2.104 72 N HA -0.117 4.624 4.740 0.002 0.000 0.190 72 N C 1.708 177.235 175.510 0.029 0.000 1.024 72 N CA 2.012 55.045 53.050 -0.027 0.000 0.853 72 N CB -0.328 38.163 38.487 0.007 0.000 1.008 72 N HN 0.388 nan 8.380 nan 0.000 0.424 73 A N -0.624 122.228 122.820 0.053 0.000 1.898 73 A HA -0.053 4.268 4.320 0.002 0.000 0.216 73 A C 2.358 179.929 177.584 -0.022 0.000 1.181 73 A CA 1.749 53.821 52.037 0.059 0.000 0.620 73 A CB -0.873 18.132 19.000 0.009 0.000 0.819 73 A HN 0.343 nan 8.150 nan 0.000 0.442 74 S N -1.126 114.546 115.700 -0.048 0.000 2.370 74 S HA -0.219 4.252 4.470 0.002 0.000 0.226 74 S C 1.909 176.469 174.600 -0.067 0.000 1.033 74 S CA 1.768 59.917 58.200 -0.084 0.000 1.011 74 S CB -0.525 62.643 63.200 -0.052 0.000 0.852 74 S HN 0.883 nan 8.310 nan 0.000 0.457 75 H N 0.927 119.916 119.070 -0.134 0.000 2.353 75 H HA -0.095 4.462 4.556 0.001 0.000 0.300 75 H C 2.097 177.330 175.328 -0.159 0.000 1.090 75 H CA 2.037 57.986 56.048 -0.165 0.000 1.327 75 H CB -0.229 29.379 29.762 -0.257 0.000 1.383 75 H HN 0.403 nan 8.280 nan 0.000 0.508 76 H N -0.211 118.833 119.070 -0.042 0.000 2.389 76 H HA -0.071 4.486 4.556 0.001 0.000 0.299 76 H C 2.513 177.761 175.328 -0.134 0.000 1.081 76 H CA 1.466 57.461 56.048 -0.088 0.000 1.345 76 H CB -0.120 29.640 29.762 -0.003 0.000 1.393 76 H HN 0.372 nan 8.280 nan 0.000 0.520 77 L N -0.159 121.028 121.223 -0.060 0.000 2.044 77 L HA -0.118 4.223 4.340 0.002 0.000 0.205 77 L C 2.405 179.273 176.870 -0.003 0.000 1.075 77 L CA 0.787 55.532 54.840 -0.159 0.000 0.747 77 L CB -0.256 41.458 42.059 -0.575 0.000 0.903 77 L HN 0.127 nan 8.230 nan 0.000 0.435 78 R N -0.591 119.904 120.500 -0.008 0.000 3.197 78 R HA -0.389 3.952 4.340 0.002 0.000 0.533 78 R C 1.989 178.306 176.300 0.029 0.000 0.609 78 R CA 3.105 59.199 56.100 -0.010 0.000 0.323 78 R CB -1.446 28.789 30.300 -0.108 0.000 0.589 78 R HN 0.275 nan 8.270 nan 0.000 0.241 79 T N 1.265 115.759 114.554 -0.101 0.000 2.665 79 T HA -0.171 4.180 4.350 0.002 0.000 0.268 79 T C 1.821 176.545 174.700 0.041 0.000 1.035 79 T CA 1.963 64.034 62.100 -0.049 0.000 1.151 79 T CB -0.218 68.600 68.868 -0.083 0.000 0.862 79 T HN 0.243 nan 8.240 nan 0.000 0.438 80 L N -0.667 120.599 121.223 0.072 0.000 2.093 80 L HA -0.068 4.272 4.340 0.002 0.000 0.208 80 L C 2.395 179.355 176.870 0.149 0.000 1.085 80 L CA 1.409 56.308 54.840 0.099 0.000 0.755 80 L CB -0.551 41.567 42.059 0.099 0.000 0.904 80 L HN 0.268 nan 8.230 nan 0.000 0.435 81 Y N 1.732 122.095 120.300 0.105 0.000 2.200 81 Y HA -0.280 4.271 4.550 0.001 0.000 0.290 81 Y C 2.605 178.570 175.900 0.107 0.000 1.137 81 Y CA 1.875 60.074 58.100 0.165 0.000 1.163 81 Y CB -0.143 38.479 38.460 0.271 0.000 0.988 81 Y HN 0.158 nan 8.280 nan 0.000 0.518 82 K N -0.898 119.553 120.400 0.085 0.000 2.211 82 K HA -0.144 4.177 4.320 0.002 0.000 0.203 82 K C 1.334 177.897 176.600 -0.061 0.000 1.050 82 K CA 1.463 57.741 56.287 -0.015 0.000 0.945 82 K CB -0.221 32.313 32.500 0.057 0.000 0.732 82 K HN 0.243 nan 8.250 nan 0.000 0.451 83 Q N 0.265 120.048 119.800 -0.029 0.000 2.403 83 Q HA 0.102 4.443 4.340 0.002 0.000 0.203 83 Q C 0.827 176.801 176.000 -0.044 0.000 0.932 83 Q CA 0.862 56.649 55.803 -0.027 0.000 0.945 83 Q CB 0.844 29.582 28.738 0.001 0.000 1.045 83 Q HN 0.693 nan 8.270 nan 0.000 0.511 84 G N 0.359 109.102 108.800 -0.094 0.000 2.153 84 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 84 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 84 G C 0.879 175.769 174.900 -0.017 0.000 0.994 84 G CA 0.518 45.559 45.100 -0.097 0.000 0.698 84 G HN 0.324 nan 8.290 nan 0.000 0.521 85 V N -0.487 119.441 119.914 0.023 0.000 2.788 85 V HA 0.211 4.332 4.120 0.002 0.000 0.251 85 V C 1.605 177.757 176.094 0.095 0.000 1.068 85 V CA 1.745 64.079 62.300 0.056 0.000 1.090 85 V CB 0.305 32.161 31.823 0.057 0.000 0.710 85 V HN 1.207 nan 8.190 nan 0.000 0.467 86 V N -2.162 117.844 119.914 0.154 0.000 2.914 86 V HA 0.716 4.837 4.120 0.002 0.000 0.314 86 V C -0.947 175.346 176.094 0.332 0.000 1.084 86 V CA -0.940 61.511 62.300 0.251 0.000 0.963 86 V CB 2.278 34.310 31.823 0.349 0.000 1.025 86 V HN 0.183 nan 8.190 nan 0.000 0.432 87 N N 1.515 120.394 118.700 0.299 0.000 2.525 87 N HA 0.815 5.556 4.740 0.002 0.000 0.288 87 N C -0.949 174.698 175.510 0.229 0.000 1.242 87 N CA -0.167 53.046 53.050 0.271 0.000 0.905 87 N CB 1.988 40.520 38.487 0.075 0.000 1.258 87 N HN 0.955 nan 8.380 nan 0.000 0.551 88 F N -1.833 118.074 119.950 -0.072 0.000 2.668 88 F HA 0.692 5.219 4.527 0.001 0.000 0.309 88 F C -0.663 174.994 175.800 -0.238 0.000 1.117 88 F CA -1.211 56.549 58.000 -0.400 0.000 0.951 88 F CB 1.385 39.752 39.000 -1.055 0.000 1.323 88 F HN 0.455 nan 8.300 nan 0.000 0.451 89 R N 1.560 122.035 120.500 -0.042 0.000 2.905 89 R HA 0.671 5.012 4.340 0.002 0.000 0.260 89 R C -1.849 174.507 176.300 0.093 0.000 1.086 89 R CA -1.246 54.836 56.100 -0.030 0.000 0.978 89 R CB 2.202 32.466 30.300 -0.060 0.000 1.215 89 R HN 0.822 nan 8.270 nan 0.000 0.480 90 K N 1.104 121.541 120.400 0.061 0.000 2.358 90 K HA 0.197 4.518 4.320 0.002 0.000 0.260 90 K C -1.024 175.587 176.600 0.018 0.000 0.956 90 K CA -0.515 55.800 56.287 0.046 0.000 0.834 90 K CB 1.546 34.079 32.500 0.055 0.000 1.102 90 K HN 0.509 nan 8.250 nan 0.000 0.431 91 E N 2.875 123.083 120.200 0.013 0.000 2.156 91 E HA 0.185 4.536 4.350 0.002 0.000 0.279 91 E C 0.734 177.338 176.600 0.008 0.000 0.965 91 E CA 0.332 56.737 56.400 0.008 0.000 0.789 91 E CB 1.645 31.350 29.700 0.008 0.000 1.098 91 E HN 0.946 nan 8.360 nan 0.000 0.397 92 G N 5.020 113.823 108.800 0.006 0.000 2.684 92 G HA2 -0.455 3.506 3.960 0.002 0.000 0.358 92 G HA3 -0.455 3.506 3.960 0.002 0.000 0.358 92 G C 1.041 175.944 174.900 0.005 0.000 1.164 92 G CA 1.532 46.635 45.100 0.005 0.000 0.935 92 G HN 0.512 nan 8.290 nan 0.000 0.574 93 K N -0.083 120.320 120.400 0.005 0.000 2.202 93 K HA 0.370 4.691 4.320 0.002 0.000 0.201 93 K C 1.030 177.631 176.600 0.002 0.000 1.051 93 K CA 0.071 56.359 56.287 0.003 0.000 0.977 93 K CB -0.258 32.243 32.500 0.002 0.000 0.792 93 K HN 0.302 nan 8.250 nan 0.000 0.469 94 L N 1.267 122.494 121.223 0.007 0.000 2.485 94 L HA 0.121 4.462 4.340 0.002 0.000 0.275 94 L C 0.181 177.054 176.870 0.005 0.000 1.207 94 L CA -0.080 54.767 54.840 0.011 0.000 0.855 94 L CB 0.202 42.273 42.059 0.019 0.000 1.114 94 L HN 0.051 nan 8.230 nan 0.000 0.485 95 A N 5.191 128.009 122.820 -0.004 0.000 2.276 95 A HA 0.699 5.020 4.320 0.002 0.000 0.300 95 A C -0.525 177.062 177.584 0.004 0.000 1.235 95 A CA -0.436 51.573 52.037 -0.047 0.000 0.867 95 A CB -0.010 18.898 19.000 -0.153 0.000 1.137 95 A HN 0.618 nan 8.150 nan 0.000 0.527 96 L N 2.788 123.997 121.223 -0.022 0.000 2.313 96 L HA 0.465 4.806 4.340 0.002 0.000 0.283 96 L C -0.947 175.906 176.870 -0.028 0.000 1.013 96 L CA -0.412 54.451 54.840 0.038 0.000 0.816 96 L CB 1.217 43.297 42.059 0.036 0.000 1.236 96 L HN 0.709 nan 8.230 nan 0.000 0.419 97 Y N 1.015 121.371 120.300 0.095 0.000 2.419 97 Y HA 0.650 5.200 4.550 0.001 0.000 0.328 97 Y C 0.538 176.493 175.900 0.091 0.000 1.162 97 Y CA -0.223 57.953 58.100 0.127 0.000 1.174 97 Y CB 2.227 40.745 38.460 0.097 0.000 1.228 97 Y HN 0.648 nan 8.280 nan 0.000 0.473 98 S N 0.968 116.809 115.700 0.235 0.000 2.671 98 S HA 0.606 5.077 4.470 0.002 0.000 0.277 98 S C -1.357 173.325 174.600 0.137 0.000 1.165 98 S CA -1.185 57.097 58.200 0.138 0.000 0.822 98 S CB 0.911 64.155 63.200 0.074 0.000 1.150 98 S HN 0.549 nan 8.310 nan 0.000 0.479 99 L N 1.681 122.953 121.223 0.082 0.000 2.485 99 L HA 0.281 4.622 4.340 0.002 0.000 0.275 99 L C 1.942 178.849 176.870 0.063 0.000 1.207 99 L CA 0.181 55.063 54.840 0.070 0.000 0.855 99 L CB 0.192 42.272 42.059 0.034 0.000 1.114 99 L HN 1.145 nan 8.230 nan 0.000 0.485 100 G N 1.820 110.661 108.800 0.067 0.000 2.440 100 G HA2 -0.157 3.804 3.960 0.002 0.000 0.218 100 G HA3 -0.157 3.804 3.960 0.002 0.000 0.218 100 G C 0.165 175.075 174.900 0.017 0.000 1.154 100 G CA 1.196 46.323 45.100 0.045 0.000 0.767 100 G HN 0.856 nan 8.290 nan 0.000 0.552 101 D N -3.294 117.114 120.400 0.013 0.000 2.792 101 D HA 0.115 4.756 4.640 0.002 0.000 0.335 101 D C 0.522 176.794 176.300 -0.047 0.000 1.353 101 D CA -0.530 53.450 54.000 -0.032 0.000 0.839 101 D CB 0.171 40.932 40.800 -0.065 0.000 1.396 101 D HN -0.140 nan 8.370 nan 0.000 0.479 102 E N -0.807 119.317 120.200 -0.126 0.000 2.204 102 E HA -0.090 4.261 4.350 0.002 0.000 0.194 102 E C 1.483 178.048 176.600 -0.057 0.000 0.989 102 E CA 1.611 57.949 56.400 -0.104 0.000 0.824 102 E CB -0.412 29.204 29.700 -0.140 0.000 0.756 102 E HN 0.570 nan 8.360 nan 0.000 0.477 103 H N -0.590 118.482 119.070 0.004 0.000 2.353 103 H HA -0.150 4.407 4.556 0.002 0.000 0.298 103 H C 1.675 177.009 175.328 0.009 0.000 1.103 103 H CA 1.280 57.332 56.048 0.005 0.000 1.293 103 H CB 0.058 29.821 29.762 0.002 0.000 1.372 103 H HN 0.186 nan 8.280 nan 0.000 0.501 104 I N 0.721 121.373 120.570 0.136 0.000 2.179 104 I HA -0.260 3.911 4.170 0.002 0.000 0.242 104 I C 2.536 178.691 176.117 0.063 0.000 1.088 104 I CA 1.308 62.659 61.300 0.084 0.000 1.357 104 I CB -1.077 36.963 38.000 0.066 0.000 1.051 104 I HN 0.290 nan 8.210 nan 0.000 0.409 105 R N 1.048 121.574 120.500 0.043 0.000 2.091 105 R HA -0.224 4.117 4.340 0.002 0.000 0.238 105 R C 2.276 178.602 176.300 0.044 0.000 1.136 105 R CA 1.762 57.880 56.100 0.029 0.000 0.959 105 R CB -0.108 30.194 30.300 0.003 0.000 0.856 105 R HN 0.487 nan 8.270 nan 0.000 0.437 106 Q N 0.085 119.918 119.800 0.055 0.000 2.084 106 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 106 Q C 2.256 178.293 176.000 0.063 0.000 0.978 106 Q CA 1.742 57.581 55.803 0.061 0.000 0.844 106 Q CB -0.115 28.671 28.738 0.080 0.000 0.898 106 Q HN 0.431 nan 8.270 nan 0.000 0.426 107 I N 0.135 120.744 120.570 0.065 0.000 2.163 107 I HA -0.317 3.854 4.170 0.002 0.000 0.243 107 I C 2.442 178.591 176.117 0.053 0.000 1.085 107 I CA 0.959 62.289 61.300 0.050 0.000 1.347 107 I CB -0.213 37.812 38.000 0.042 0.000 1.044 107 I HN 0.314 nan 8.210 nan 0.000 0.408 108 M N 0.487 120.126 119.600 0.065 0.000 2.073 108 M HA -0.241 4.240 4.480 0.002 0.000 0.258 108 M C 2.225 178.584 176.300 0.097 0.000 1.070 108 M CA 2.031 57.384 55.300 0.090 0.000 1.103 108 M CB -0.369 32.303 32.600 0.120 0.000 1.321 108 M HN 0.075 nan 8.290 nan 0.000 0.405 109 M N -0.715 118.937 119.600 0.087 0.000 2.117 109 M HA -0.136 4.344 4.480 0.002 0.000 0.262 109 M C 2.359 178.704 176.300 0.075 0.000 1.065 109 M CA 1.707 57.059 55.300 0.086 0.000 1.114 109 M CB -1.367 31.272 32.600 0.065 0.000 1.361 109 M HN 0.339 nan 8.290 nan 0.000 0.408 110 I N 0.163 120.772 120.570 0.066 0.000 2.252 110 I HA -0.203 3.968 4.170 0.002 0.000 0.245 110 I C 2.627 178.793 176.117 0.082 0.000 1.102 110 I CA 1.009 62.349 61.300 0.067 0.000 1.385 110 I CB -0.535 37.499 38.000 0.057 0.000 1.064 110 I HN 0.202 nan 8.210 nan 0.000 0.414 111 A N 0.803 123.658 122.820 0.059 0.000 1.908 111 A HA -0.185 4.136 4.320 0.002 0.000 0.218 111 A C 2.289 179.913 177.584 0.067 0.000 1.181 111 A CA 1.571 53.630 52.037 0.035 0.000 0.627 111 A CB -0.849 18.154 19.000 0.005 0.000 0.818 111 A HN 0.394 nan 8.150 nan 0.000 0.445 112 L N -1.082 120.182 121.223 0.069 0.000 2.109 112 L HA -0.121 4.220 4.340 0.002 0.000 0.207 112 L C 3.059 179.973 176.870 0.073 0.000 1.086 112 L CA 0.867 55.743 54.840 0.061 0.000 0.760 112 L CB -0.436 41.664 42.059 0.068 0.000 0.910 112 L HN 0.428 nan 8.230 nan 0.000 0.437 113 A N -1.149 121.720 122.820 0.081 0.000 1.933 113 A HA -0.189 4.132 4.320 0.002 0.000 0.218 113 A C 1.505 179.135 177.584 0.078 0.000 1.175 113 A CA 0.756 52.832 52.037 0.066 0.000 0.628 113 A CB -0.775 18.261 19.000 0.059 0.000 0.814 113 A HN 0.450 nan 8.150 nan 0.000 0.444 114 H N 0.000 119.075 119.070 0.009 0.000 2.539 114 H HA 0.000 4.557 4.556 0.002 0.000 0.296 114 H CA 0.000 56.051 56.048 0.005 0.000 1.023 114 H CB 0.000 29.765 29.762 0.005 0.000 1.292 114 H HN 0.000 nan 8.280 nan 0.000 0.496