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 3epy_1_B DATA FIRST_RESID 3 DATA SEQUENCE LQADFDRAAE DVRKLKARPD DGELKELYGL YKQAIVGDIN IACPGMLDLK DATA SEQUENCE GKAKWEAWNL KKGLSTEDAT SAYISKAKEL IEKYGI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.911 176.870 0.068 0.000 1.165 3 L CA 0.000 54.863 54.840 0.039 0.000 0.813 3 L CB 0.000 42.065 42.059 0.010 0.000 0.961 4 Q N 0.040 119.863 119.800 0.039 0.000 2.061 4 Q HA 0.059 4.399 4.340 0.000 0.000 0.204 4 Q C 2.583 178.658 176.000 0.124 0.000 0.984 4 Q CA 3.629 59.467 55.803 0.059 0.000 0.846 4 Q CB -1.189 27.558 28.738 0.014 0.000 0.902 4 Q HN 2.298 nan 8.270 nan 0.000 0.421 5 A N 1.533 124.401 122.820 0.080 0.000 1.902 5 A HA -0.206 4.114 4.320 0.000 0.000 0.217 5 A C 2.010 179.643 177.584 0.081 0.000 1.181 5 A CA 1.744 53.825 52.037 0.072 0.000 0.623 5 A CB -0.422 18.604 19.000 0.044 0.000 0.818 5 A HN 0.660 nan 8.150 nan 0.000 0.443 6 D N -1.150 119.301 120.400 0.085 0.000 2.178 6 D HA -0.137 4.503 4.640 0.000 0.000 0.201 6 D C 1.619 177.983 176.300 0.107 0.000 0.980 6 D CA 1.232 55.279 54.000 0.078 0.000 0.842 6 D CB -0.375 40.468 40.800 0.071 0.000 0.948 6 D HN 0.516 nan 8.370 nan 0.000 0.472 7 F N 2.219 122.176 119.950 0.010 0.000 2.113 7 F HA -0.158 4.369 4.527 0.000 0.000 0.297 7 F C 1.792 177.612 175.800 0.033 0.000 1.103 7 F CA 1.290 59.301 58.000 0.018 0.000 1.248 7 F CB 0.014 39.013 39.000 -0.002 0.000 0.999 7 F HN -0.234 nan 8.300 nan 0.000 0.475 8 D N 0.487 120.974 120.400 0.144 0.000 2.149 8 D HA -0.201 4.439 4.640 0.000 0.000 0.198 8 D C 2.585 178.858 176.300 -0.046 0.000 0.990 8 D CA 1.899 55.925 54.000 0.043 0.000 0.839 8 D CB -0.559 40.302 40.800 0.102 0.000 0.948 8 D HN 0.415 nan 8.370 nan 0.000 0.460 9 R N 1.033 121.518 120.500 -0.024 0.000 2.073 9 R HA 0.218 4.559 4.340 0.000 0.000 0.229 9 R C 2.304 178.563 176.300 -0.068 0.000 1.120 9 R CA 1.569 57.650 56.100 -0.031 0.000 0.967 9 R CB -1.292 29.004 30.300 -0.007 0.000 0.862 9 R HN 0.281 nan 8.270 nan 0.000 0.436 10 A N 0.883 123.643 122.820 -0.100 0.000 1.898 10 A HA 0.257 4.577 4.320 0.000 0.000 0.216 10 A C 2.800 180.280 177.584 -0.173 0.000 1.181 10 A CA 1.815 53.781 52.037 -0.118 0.000 0.620 10 A CB -0.797 18.138 19.000 -0.109 0.000 0.819 10 A HN 0.901 nan 8.150 nan 0.000 0.442 11 A N 0.555 123.202 122.820 -0.289 0.000 1.933 11 A HA -0.169 4.151 4.320 0.000 0.000 0.218 11 A C 2.022 179.520 177.584 -0.143 0.000 1.175 11 A CA 1.824 53.700 52.037 -0.269 0.000 0.628 11 A CB -0.549 18.245 19.000 -0.344 0.000 0.814 11 A HN 0.804 nan 8.150 nan 0.000 0.444 12 E N -0.590 119.548 120.200 -0.102 0.000 2.112 12 E HA -0.181 4.169 4.350 0.000 0.000 0.190 12 E C 1.001 177.568 176.600 -0.056 0.000 0.979 12 E CA 1.158 57.521 56.400 -0.061 0.000 0.814 12 E CB -0.339 29.340 29.700 -0.036 0.000 0.762 12 E HN 0.407 nan 8.360 nan 0.000 0.460 13 D N 0.796 121.161 120.400 -0.058 0.000 2.178 13 D HA -0.107 4.533 4.640 0.000 0.000 0.202 13 D C 1.969 178.242 176.300 -0.046 0.000 0.974 13 D CA 0.696 54.670 54.000 -0.044 0.000 0.841 13 D CB 0.047 40.825 40.800 -0.037 0.000 0.953 13 D HN 0.115 nan 8.370 nan 0.000 0.478 14 V N 1.161 121.038 119.914 -0.061 0.000 3.078 14 V HA -0.131 3.989 4.120 0.000 0.000 0.265 14 V C 1.947 178.010 176.094 -0.053 0.000 1.122 14 V CA 1.062 63.328 62.300 -0.056 0.000 1.141 14 V CB -0.285 31.496 31.823 -0.071 0.000 0.735 14 V HN 0.061 nan 8.190 nan 0.000 0.498 15 R N 0.315 120.782 120.500 -0.055 0.000 2.235 15 R HA 0.029 4.369 4.340 0.000 0.000 0.213 15 R C 1.717 177.997 176.300 -0.033 0.000 1.059 15 R CA 0.607 56.679 56.100 -0.047 0.000 0.997 15 R CB -0.259 30.014 30.300 -0.046 0.000 0.884 15 R HN 0.518 nan 8.270 nan 0.000 0.462 16 K N 0.556 120.938 120.400 -0.030 0.000 2.404 16 K HA 0.191 4.512 4.320 0.000 0.000 0.194 16 K C 0.492 177.080 176.600 -0.019 0.000 1.023 16 K CA -0.104 56.170 56.287 -0.022 0.000 1.094 16 K CB 0.279 32.767 32.500 -0.020 0.000 0.841 16 K HN 0.066 nan 8.250 nan 0.000 0.523 17 L N 1.870 123.080 121.223 -0.021 0.000 2.514 17 L HA -0.047 4.293 4.340 0.000 0.000 0.280 17 L C 1.428 178.290 176.870 -0.014 0.000 1.223 17 L CA 0.123 54.953 54.840 -0.017 0.000 0.864 17 L CB 0.388 42.436 42.059 -0.018 0.000 1.118 17 L HN 0.001 nan 8.230 nan 0.000 0.494 18 K N 2.115 122.509 120.400 -0.011 0.000 2.418 18 K HA 0.229 4.549 4.320 0.000 0.000 0.195 18 K C 0.140 176.735 176.600 -0.008 0.000 1.035 18 K CA 0.266 56.548 56.287 -0.009 0.000 1.003 18 K CB 0.399 32.895 32.500 -0.007 0.000 0.793 18 K HN 0.649 nan 8.250 nan 0.000 0.494 19 A N 0.967 123.782 122.820 -0.009 0.000 2.539 19 A HA 0.475 4.795 4.320 0.000 0.000 0.296 19 A C -0.928 176.650 177.584 -0.009 0.000 1.073 19 A CA -0.797 51.236 52.037 -0.008 0.000 0.700 19 A CB 1.441 20.438 19.000 -0.006 0.000 1.296 19 A HN 0.110 nan 8.150 nan 0.000 0.405 20 R N 1.630 122.125 120.500 -0.009 0.000 2.316 20 R HA 0.380 4.720 4.340 0.000 0.000 0.314 20 R C -2.253 174.042 176.300 -0.007 0.000 1.069 20 R CA -1.089 55.005 56.100 -0.010 0.000 0.959 20 R CB 0.023 30.316 30.300 -0.011 0.000 0.987 20 R HN 0.483 nan 8.270 nan 0.000 0.446 21 P HA -0.024 nan 4.420 nan 0.000 0.268 21 P C -0.984 176.316 177.300 -0.001 0.000 1.208 21 P CA -0.208 62.890 63.100 -0.002 0.000 0.777 21 P CB 0.469 32.168 31.700 -0.001 0.000 0.875 22 D N 0.018 120.420 120.400 0.002 0.000 2.369 22 D HA -0.024 4.616 4.640 0.000 0.000 0.241 22 D C 0.476 176.779 176.300 0.004 0.000 1.271 22 D CA -0.086 53.916 54.000 0.003 0.000 0.942 22 D CB 0.099 40.903 40.800 0.006 0.000 1.129 22 D HN 0.188 nan 8.370 nan 0.000 0.476 23 D N 0.255 120.657 120.400 0.003 0.000 2.104 23 D HA -0.085 4.555 4.640 0.000 0.000 0.194 23 D C 2.205 178.511 176.300 0.010 0.000 0.994 23 D CA 1.889 55.890 54.000 0.002 0.000 0.830 23 D CB -0.803 39.997 40.800 0.001 0.000 0.959 23 D HN 0.681 nan 8.370 nan 0.000 0.452 24 G N 0.530 109.339 108.800 0.016 0.000 2.432 24 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 24 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 24 G C 1.527 176.445 174.900 0.030 0.000 1.135 24 G CA 0.556 45.670 45.100 0.024 0.000 0.767 24 G HN 0.302 nan 8.290 nan 0.000 0.550 25 E N -0.125 120.089 120.200 0.024 0.000 2.072 25 E HA 0.007 4.357 4.350 0.000 0.000 0.191 25 E C 2.545 179.166 176.600 0.035 0.000 0.985 25 E CA 0.407 56.823 56.400 0.027 0.000 0.801 25 E CB -0.144 29.566 29.700 0.017 0.000 0.750 25 E HN 0.384 nan 8.360 nan 0.000 0.452 26 L N 0.899 122.139 121.223 0.027 0.000 2.093 26 L HA -0.183 4.157 4.340 0.000 0.000 0.208 26 L C 2.320 179.234 176.870 0.073 0.000 1.085 26 L CA 1.161 56.021 54.840 0.034 0.000 0.755 26 L CB -0.275 41.787 42.059 0.005 0.000 0.904 26 L HN 0.034 nan 8.230 nan 0.000 0.435 27 K N -0.011 120.425 120.400 0.061 0.000 2.026 27 K HA -0.244 4.076 4.320 0.000 0.000 0.208 27 K C 2.067 178.752 176.600 0.142 0.000 1.048 27 K CA 1.646 57.990 56.287 0.095 0.000 0.929 27 K CB -0.115 32.420 32.500 0.058 0.000 0.713 27 K HN 0.101 nan 8.250 nan 0.000 0.439 28 E N 1.134 121.393 120.200 0.098 0.000 2.077 28 E HA -0.191 4.159 4.350 0.000 0.000 0.193 28 E C 1.839 178.505 176.600 0.110 0.000 0.989 28 E CA 0.889 57.345 56.400 0.093 0.000 0.800 28 E CB -0.142 29.597 29.700 0.065 0.000 0.746 28 E HN 0.094 nan 8.360 nan 0.000 0.452 29 L N -0.230 121.056 121.223 0.106 0.000 2.017 29 L HA -0.136 4.204 4.340 0.000 0.000 0.208 29 L C 2.210 179.171 176.870 0.153 0.000 1.073 29 L CA 1.967 56.870 54.840 0.106 0.000 0.745 29 L CB -0.844 41.252 42.059 0.061 0.000 0.894 29 L HN 0.351 nan 8.230 nan 0.000 0.432 30 Y N -0.255 120.076 120.300 0.052 0.000 2.163 30 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 30 Y C 2.278 178.262 175.900 0.140 0.000 1.136 30 Y CA 1.843 59.988 58.100 0.076 0.000 1.147 30 Y CB -0.855 37.624 38.460 0.032 0.000 0.987 30 Y HN 0.169 nan 8.280 nan 0.000 0.509 31 G N 0.699 109.604 108.800 0.175 0.000 2.469 31 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 31 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 31 G C 1.654 176.556 174.900 0.004 0.000 1.150 31 G CA 1.406 46.548 45.100 0.069 0.000 0.763 31 G HN 0.472 nan 8.290 nan 0.000 0.561 32 L N -1.281 119.982 121.223 0.066 0.000 2.109 32 L HA 0.012 4.352 4.340 0.000 0.000 0.207 32 L C 2.548 179.488 176.870 0.117 0.000 1.086 32 L CA 0.924 55.813 54.840 0.082 0.000 0.760 32 L CB -0.433 41.696 42.059 0.117 0.000 0.910 32 L HN 0.299 nan 8.230 nan 0.000 0.437 33 Y N 1.160 121.471 120.300 0.019 0.000 2.145 33 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 33 Y C 2.596 178.473 175.900 -0.037 0.000 1.145 33 Y CA 1.618 59.772 58.100 0.090 0.000 1.148 33 Y CB 0.066 38.535 38.460 0.016 0.000 0.981 33 Y HN -0.056 nan 8.280 nan 0.000 0.507 34 K N 0.010 120.344 120.400 -0.109 0.000 2.025 34 K HA -0.212 4.108 4.320 0.000 0.000 0.207 34 K C 2.087 178.585 176.600 -0.171 0.000 1.049 34 K CA 1.594 57.757 56.287 -0.207 0.000 0.933 34 K CB -0.675 31.642 32.500 -0.304 0.000 0.714 34 K HN 0.364 nan 8.250 nan 0.000 0.438 35 Q N 0.856 120.582 119.800 -0.124 0.000 2.170 35 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 35 Q C 1.807 177.719 176.000 -0.147 0.000 0.976 35 Q CA 1.758 57.501 55.803 -0.100 0.000 0.858 35 Q CB -0.240 28.464 28.738 -0.057 0.000 0.907 35 Q HN 0.297 nan 8.270 nan 0.000 0.433 36 A N -0.283 122.419 122.820 -0.196 0.000 1.872 36 A HA -0.070 4.250 4.320 0.000 0.000 0.214 36 A C 2.045 179.393 177.584 -0.394 0.000 1.187 36 A CA 1.416 53.254 52.037 -0.331 0.000 0.614 36 A CB -0.444 18.257 19.000 -0.499 0.000 0.826 36 A HN 0.444 nan 8.150 nan 0.000 0.442 37 I N -1.177 119.154 120.570 -0.399 0.000 2.494 37 I HA -0.073 4.097 4.170 0.000 0.000 0.250 37 I C 1.936 177.922 176.117 -0.217 0.000 1.112 37 I CA 0.678 61.767 61.300 -0.352 0.000 1.438 37 I CB 0.196 37.945 38.000 -0.419 0.000 1.111 37 I HN 0.136 nan 8.210 nan 0.000 0.431 38 V N -0.147 119.658 119.914 -0.182 0.000 2.922 38 V HA 0.382 4.502 4.120 0.000 0.000 0.242 38 V C 1.063 177.101 176.094 -0.093 0.000 1.094 38 V CA 0.760 62.992 62.300 -0.113 0.000 1.106 38 V CB -0.323 31.449 31.823 -0.084 0.000 0.799 38 V HN 0.622 nan 8.190 nan 0.000 0.474 39 G N 0.609 109.348 108.800 -0.102 0.000 2.587 39 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 39 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 39 G C -0.985 173.883 174.900 -0.053 0.000 1.327 39 G CA -0.295 44.760 45.100 -0.076 0.000 0.898 39 G HN 0.294 nan 8.290 nan 0.000 0.551 40 D N 0.379 120.757 120.400 -0.038 0.000 2.506 40 D HA 0.276 4.916 4.640 0.000 0.000 0.234 40 D C 1.395 177.686 176.300 -0.015 0.000 1.143 40 D CA 0.308 54.295 54.000 -0.022 0.000 0.871 40 D CB 0.261 41.051 40.800 -0.017 0.000 1.190 40 D HN 0.565 nan 8.370 nan 0.000 0.459 41 I N 2.451 123.019 120.570 -0.003 0.000 2.826 41 I HA -0.185 3.986 4.170 0.000 0.000 0.295 41 I C 1.493 177.611 176.117 0.001 0.000 1.213 41 I CA 0.193 61.497 61.300 0.006 0.000 1.436 41 I CB 0.232 38.242 38.000 0.018 0.000 1.348 41 I HN 0.382 nan 8.210 nan 0.000 0.570 42 N N 7.669 126.370 118.700 0.001 0.000 2.270 42 N HA 0.168 4.908 4.740 0.000 0.000 0.198 42 N C -0.306 175.204 175.510 0.000 0.000 1.117 42 N CA 0.021 53.069 53.050 -0.002 0.000 0.845 42 N CB 0.697 39.181 38.487 -0.005 0.000 0.980 42 N HN 0.608 nan 8.380 nan 0.000 0.486 43 I N -0.690 119.881 120.570 0.003 0.000 2.802 43 I HA 0.588 4.758 4.170 0.000 0.000 0.298 43 I C -1.297 174.822 176.117 0.003 0.000 1.176 43 I CA -1.295 60.006 61.300 0.002 0.000 1.025 43 I CB 2.135 40.136 38.000 0.002 0.000 1.243 43 I HN 0.007 nan 8.210 nan 0.000 0.424 44 A N 6.264 129.085 122.820 0.001 0.000 2.410 44 A HA 0.346 4.666 4.320 0.000 0.000 0.292 44 A C -0.255 177.329 177.584 -0.001 0.000 1.232 44 A CA -0.235 51.803 52.037 0.001 0.000 0.893 44 A CB -0.701 18.299 19.000 0.001 0.000 1.131 44 A HN 0.733 nan 8.150 nan 0.000 0.530 45 C N 5.474 124.773 119.300 -0.002 0.000 2.624 45 C HA 0.274 4.734 4.460 0.000 0.000 0.397 45 C C -1.813 173.170 174.990 -0.013 0.000 1.331 45 C CA -0.668 58.346 59.018 -0.007 0.000 1.716 45 C CB -0.559 27.177 27.740 -0.008 0.000 2.452 45 C HN 0.664 nan 8.230 nan 0.000 0.586 46 P HA 0.189 nan 4.420 nan 0.000 0.263 46 P C 1.004 178.288 177.300 -0.027 0.000 1.175 46 P CA 2.006 65.095 63.100 -0.018 0.000 0.761 46 P CB 0.290 31.978 31.700 -0.020 0.000 0.794 47 G N 2.716 111.503 108.800 -0.021 0.000 2.550 47 G HA2 -0.381 3.579 3.960 0.000 0.000 0.233 47 G HA3 -0.381 3.579 3.960 0.000 0.000 0.233 47 G C 1.164 176.050 174.900 -0.022 0.000 1.170 47 G CA 0.410 45.494 45.100 -0.026 0.000 0.693 47 G HN 0.391 nan 8.290 nan 0.000 0.512 48 M N 0.716 120.301 119.600 -0.024 0.000 2.260 48 M HA 0.115 4.595 4.480 0.000 0.000 0.261 48 M C 2.474 178.773 176.300 -0.002 0.000 1.066 48 M CA 1.332 56.622 55.300 -0.016 0.000 1.082 48 M CB -1.099 31.494 32.600 -0.012 0.000 1.388 48 M HN 0.529 nan 8.290 nan 0.000 0.419 49 L N -1.344 119.880 121.223 0.000 0.000 2.567 49 L HA 0.052 4.392 4.340 0.000 0.000 0.225 49 L C 0.575 177.451 176.870 0.010 0.000 1.119 49 L CA -0.146 54.698 54.840 0.007 0.000 0.871 49 L CB -0.438 41.624 42.059 0.006 0.000 1.036 49 L HN 0.084 nan 8.230 nan 0.000 0.459 50 D N 1.365 121.770 120.400 0.009 0.000 2.545 50 D HA 0.067 4.707 4.640 0.000 0.000 0.227 50 D C 1.255 177.571 176.300 0.027 0.000 1.150 50 D CA 0.168 54.178 54.000 0.017 0.000 1.046 50 D CB 0.233 41.041 40.800 0.014 0.000 1.098 50 D HN 0.162 nan 8.370 nan 0.000 0.502 51 L N 1.564 122.804 121.223 0.029 0.000 2.141 51 L HA -0.132 4.208 4.340 0.000 0.000 0.209 51 L C 2.503 179.403 176.870 0.051 0.000 1.094 51 L CA 0.537 55.400 54.840 0.038 0.000 0.763 51 L CB -0.471 41.607 42.059 0.032 0.000 0.908 51 L HN 0.170 nan 8.230 nan 0.000 0.437 52 K N 0.620 121.048 120.400 0.048 0.000 2.025 52 K HA -0.070 4.250 4.320 0.000 0.000 0.207 52 K C 2.049 178.698 176.600 0.081 0.000 1.049 52 K CA 1.209 57.530 56.287 0.057 0.000 0.933 52 K CB -0.940 31.587 32.500 0.045 0.000 0.714 52 K HN 0.543 nan 8.250 nan 0.000 0.438 53 G N 0.834 109.682 108.800 0.080 0.000 2.418 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 53 G C 1.679 176.667 174.900 0.147 0.000 1.158 53 G CA 1.025 46.189 45.100 0.108 0.000 0.771 53 G HN 0.498 nan 8.290 nan 0.000 0.545 54 K N 0.598 121.062 120.400 0.107 0.000 2.032 54 K HA -0.053 4.267 4.320 0.000 0.000 0.209 54 K C 2.949 179.669 176.600 0.200 0.000 1.048 54 K CA 1.164 57.526 56.287 0.124 0.000 0.927 54 K CB -0.285 32.254 32.500 0.064 0.000 0.712 54 K HN 0.278 nan 8.250 nan 0.000 0.441 55 A N 1.816 124.727 122.820 0.151 0.000 1.930 55 A HA -0.182 4.138 4.320 0.000 0.000 0.217 55 A C 1.967 179.656 177.584 0.175 0.000 1.175 55 A CA 1.474 53.598 52.037 0.145 0.000 0.627 55 A CB -0.261 18.798 19.000 0.098 0.000 0.815 55 A HN 0.209 nan 8.150 nan 0.000 0.443 56 K N -1.818 118.695 120.400 0.188 0.000 2.026 56 K HA -0.207 4.113 4.320 0.000 0.000 0.208 56 K C 1.824 178.602 176.600 0.297 0.000 1.048 56 K CA 1.625 58.037 56.287 0.209 0.000 0.929 56 K CB -0.305 32.313 32.500 0.196 0.000 0.713 56 K HN 0.697 nan 8.250 nan 0.000 0.439 57 W N 2.636 124.024 121.300 0.147 0.000 2.335 57 W HA -0.214 4.446 4.660 0.000 0.000 0.311 57 W C 1.847 178.425 176.519 0.099 0.000 1.213 57 W CA 1.462 58.879 57.345 0.119 0.000 1.274 57 W CB 0.142 29.632 29.460 0.051 0.000 1.148 57 W HN 0.036 nan 8.180 nan 0.000 0.498 58 E N 0.143 120.585 120.200 0.404 0.000 2.051 58 E HA -0.201 4.149 4.350 0.000 0.000 0.192 58 E C 2.283 178.903 176.600 0.034 0.000 0.991 58 E CA 1.535 58.075 56.400 0.233 0.000 0.799 58 E CB -1.143 28.720 29.700 0.270 0.000 0.748 58 E HN 0.385 nan 8.360 nan 0.000 0.449 59 A N 1.169 124.046 122.820 0.095 0.000 1.877 59 A HA -0.185 4.135 4.320 0.000 0.000 0.216 59 A C 1.983 179.625 177.584 0.096 0.000 1.186 59 A CA 1.479 53.566 52.037 0.083 0.000 0.620 59 A CB -0.925 18.131 19.000 0.095 0.000 0.822 59 A HN 0.403 nan 8.150 nan 0.000 0.443 60 W N 1.189 122.403 121.300 -0.143 0.000 2.409 60 W HA -0.085 4.575 4.660 -0.000 0.000 0.299 60 W C 1.780 178.124 176.519 -0.291 0.000 1.203 60 W CA 1.203 58.440 57.345 -0.180 0.000 1.298 60 W CB -0.935 28.427 29.460 -0.163 0.000 1.127 60 W HN 0.461 nan 8.180 nan 0.000 0.528 61 N N 0.291 118.724 118.700 -0.444 0.000 2.205 61 N HA -0.193 4.547 4.740 0.000 0.000 0.186 61 N C 1.966 177.285 175.510 -0.317 0.000 1.015 61 N CA 1.756 54.403 53.050 -0.671 0.000 0.862 61 N CB -0.622 37.072 38.487 -1.321 0.000 0.986 61 N HN 0.180 nan 8.380 nan 0.000 0.429 62 L N -0.344 120.775 121.223 -0.173 0.000 2.265 62 L HA -0.098 4.243 4.340 0.000 0.000 0.215 62 L C 1.208 178.059 176.870 -0.032 0.000 1.117 62 L CA 0.923 55.720 54.840 -0.072 0.000 0.782 62 L CB -0.075 41.972 42.059 -0.020 0.000 0.914 62 L HN 0.124 nan 8.230 nan 0.000 0.441 63 K N 0.003 120.404 120.400 0.002 0.000 2.397 63 K HA 0.114 4.434 4.320 0.000 0.000 0.202 63 K C 0.564 177.179 176.600 0.025 0.000 1.022 63 K CA 0.047 56.360 56.287 0.044 0.000 1.141 63 K CB -0.344 32.223 32.500 0.111 0.000 0.857 63 K HN 0.083 nan 8.250 nan 0.000 0.514 64 K N 0.932 121.302 120.400 -0.050 0.000 2.511 64 K HA 0.261 4.582 4.320 0.000 0.000 0.280 64 K C 1.168 177.748 176.600 -0.034 0.000 1.008 64 K CA 0.844 57.084 56.287 -0.079 0.000 1.050 64 K CB -0.903 31.510 32.500 -0.146 0.000 0.889 64 K HN 0.453 nan 8.250 nan 0.000 0.484 65 G N 0.656 109.445 108.800 -0.018 0.000 2.213 65 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 65 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 65 G C 0.314 175.219 174.900 0.008 0.000 0.991 65 G CA 0.094 45.190 45.100 -0.007 0.000 0.629 65 G HN 0.747 nan 8.290 nan 0.000 0.517 66 L N 2.603 123.839 121.223 0.021 0.000 2.455 66 L HA 0.409 4.749 4.340 0.000 0.000 0.272 66 L C 1.645 178.533 176.870 0.029 0.000 1.174 66 L CA 0.294 55.150 54.840 0.027 0.000 0.869 66 L CB 0.982 43.063 42.059 0.038 0.000 1.130 66 L HN 0.540 nan 8.230 nan 0.000 0.474 67 S N 1.322 117.035 115.700 0.022 0.000 2.589 67 S HA 0.032 4.502 4.470 0.000 0.000 0.265 67 S C 1.196 175.810 174.600 0.023 0.000 1.342 67 S CA -0.306 57.906 58.200 0.020 0.000 1.005 67 S CB 1.134 64.343 63.200 0.015 0.000 0.909 67 S HN 0.677 nan 8.310 nan 0.000 0.555 68 T N 1.864 116.429 114.554 0.019 0.000 2.665 68 T HA -0.125 4.226 4.350 0.000 0.000 0.268 68 T C 2.361 177.068 174.700 0.011 0.000 1.035 68 T CA 2.212 64.320 62.100 0.013 0.000 1.151 68 T CB -1.313 67.559 68.868 0.006 0.000 0.862 68 T HN 0.923 nan 8.240 nan 0.000 0.438 69 E N 2.141 122.348 120.200 0.011 0.000 2.051 69 E HA -0.222 4.128 4.350 0.000 0.000 0.192 69 E C 1.931 178.542 176.600 0.019 0.000 0.991 69 E CA 1.661 58.068 56.400 0.012 0.000 0.799 69 E CB -0.947 28.760 29.700 0.010 0.000 0.748 69 E HN 0.562 nan 8.360 nan 0.000 0.449 70 D N -0.095 120.317 120.400 0.020 0.000 2.144 70 D HA 0.015 4.655 4.640 0.000 0.000 0.200 70 D C 2.233 178.554 176.300 0.034 0.000 0.978 70 D CA 1.609 55.623 54.000 0.024 0.000 0.833 70 D CB -0.397 40.416 40.800 0.021 0.000 0.961 70 D HN 0.480 nan 8.370 nan 0.000 0.470 71 A N 0.364 123.205 122.820 0.035 0.000 1.930 71 A HA -0.128 4.192 4.320 0.000 0.000 0.217 71 A C 2.358 179.978 177.584 0.061 0.000 1.175 71 A CA 1.827 53.892 52.037 0.046 0.000 0.627 71 A CB -0.779 18.243 19.000 0.037 0.000 0.815 71 A HN 0.183 nan 8.150 nan 0.000 0.443 72 T N 0.266 114.843 114.554 0.039 0.000 2.708 72 T HA -0.041 4.309 4.350 0.000 0.000 0.266 72 T C 2.566 177.318 174.700 0.086 0.000 1.037 72 T CA 2.069 64.197 62.100 0.046 0.000 1.146 72 T CB -0.659 68.219 68.868 0.016 0.000 0.865 72 T HN 0.688 nan 8.240 nan 0.000 0.435 73 S N 1.348 117.082 115.700 0.057 0.000 2.359 73 S HA 0.074 4.544 4.470 0.000 0.000 0.224 73 S C 2.386 177.019 174.600 0.055 0.000 1.035 73 S CA 1.807 60.037 58.200 0.049 0.000 1.018 73 S CB -0.801 62.417 63.200 0.030 0.000 0.876 73 S HN 0.505 nan 8.310 nan 0.000 0.448 74 A N -0.339 122.516 122.820 0.058 0.000 1.933 74 A HA 0.039 4.359 4.320 0.000 0.000 0.218 74 A C 2.083 179.701 177.584 0.056 0.000 1.175 74 A CA 1.757 53.822 52.037 0.046 0.000 0.628 74 A CB -0.854 18.173 19.000 0.044 0.000 0.814 74 A HN 0.720 nan 8.150 nan 0.000 0.444 75 Y N 0.654 120.946 120.300 -0.013 0.000 2.145 75 Y HA -0.225 4.326 4.550 0.000 0.000 0.286 75 Y C 2.009 177.902 175.900 -0.012 0.000 1.145 75 Y CA 1.940 60.029 58.100 -0.017 0.000 1.148 75 Y CB -0.271 38.172 38.460 -0.029 0.000 0.981 75 Y HN 0.277 nan 8.280 nan 0.000 0.507 76 I N -0.654 119.985 120.570 0.114 0.000 2.163 76 I HA -0.391 3.779 4.170 0.000 0.000 0.243 76 I C 2.441 178.519 176.117 -0.064 0.000 1.085 76 I CA 1.737 63.055 61.300 0.030 0.000 1.347 76 I CB -0.650 37.395 38.000 0.074 0.000 1.044 76 I HN 0.170 nan 8.210 nan 0.000 0.408 77 S N 0.394 116.068 115.700 -0.043 0.000 2.368 77 S HA -0.232 4.238 4.470 0.000 0.000 0.225 77 S C 1.959 176.505 174.600 -0.089 0.000 1.030 77 S CA 1.527 59.696 58.200 -0.051 0.000 0.999 77 S CB -0.247 62.937 63.200 -0.027 0.000 0.844 77 S HN 0.268 nan 8.310 nan 0.000 0.459 78 K N 2.074 122.394 120.400 -0.133 0.000 2.026 78 K HA 0.072 4.392 4.320 0.000 0.000 0.208 78 K C 2.097 178.574 176.600 -0.206 0.000 1.048 78 K CA 1.368 57.559 56.287 -0.159 0.000 0.929 78 K CB -0.784 31.609 32.500 -0.178 0.000 0.713 78 K HN 0.232 nan 8.250 nan 0.000 0.439 79 A N 0.526 123.135 122.820 -0.353 0.000 1.883 79 A HA -0.213 4.107 4.320 0.000 0.000 0.217 79 A C 2.339 179.845 177.584 -0.130 0.000 1.186 79 A CA 2.935 54.792 52.037 -0.299 0.000 0.624 79 A CB -1.194 17.565 19.000 -0.401 0.000 0.822 79 A HN 0.433 nan 8.150 nan 0.000 0.444 80 K N 0.034 120.372 120.400 -0.103 0.000 2.148 80 K HA -0.112 4.208 4.320 0.000 0.000 0.204 80 K C 1.888 178.459 176.600 -0.049 0.000 1.050 80 K CA 1.799 58.053 56.287 -0.055 0.000 0.942 80 K CB -0.765 31.711 32.500 -0.040 0.000 0.724 80 K HN 0.787 nan 8.250 nan 0.000 0.446 81 E N 0.234 120.398 120.200 -0.061 0.000 2.051 81 E HA -0.138 4.212 4.350 0.000 0.000 0.192 81 E C 2.070 178.641 176.600 -0.049 0.000 0.991 81 E CA 1.203 57.569 56.400 -0.056 0.000 0.799 81 E CB -0.156 29.510 29.700 -0.057 0.000 0.748 81 E HN 0.559 nan 8.360 nan 0.000 0.449 82 L N 0.514 121.727 121.223 -0.017 0.000 2.093 82 L HA -0.135 4.205 4.340 0.000 0.000 0.208 82 L C 2.548 179.480 176.870 0.103 0.000 1.085 82 L CA 0.668 55.557 54.840 0.082 0.000 0.755 82 L CB -0.292 41.835 42.059 0.114 0.000 0.904 82 L HN 0.235 nan 8.230 nan 0.000 0.435 83 I N -0.379 120.213 120.570 0.036 0.000 2.315 83 I HA -0.246 3.924 4.170 0.000 0.000 0.248 83 I C 2.682 178.803 176.117 0.007 0.000 1.117 83 I CA 1.066 62.387 61.300 0.035 0.000 1.404 83 I CB -0.217 37.789 38.000 0.010 0.000 1.071 83 I HN 0.137 nan 8.210 nan 0.000 0.419 84 E N 0.617 120.800 120.200 -0.028 0.000 2.072 84 E HA -0.214 4.136 4.350 0.000 0.000 0.191 84 E C 2.529 179.072 176.600 -0.095 0.000 0.985 84 E CA 1.468 57.838 56.400 -0.050 0.000 0.801 84 E CB -0.701 28.967 29.700 -0.053 0.000 0.750 84 E HN 0.720 nan 8.360 nan 0.000 0.452 85 K N -0.017 120.281 120.400 -0.168 0.000 2.002 85 K HA -0.133 4.187 4.320 0.000 0.000 0.209 85 K C 2.035 178.395 176.600 -0.400 0.000 1.048 85 K CA 1.955 58.025 56.287 -0.362 0.000 0.930 85 K CB -0.970 31.172 32.500 -0.596 0.000 0.714 85 K HN 0.517 nan 8.250 nan 0.000 0.438 86 Y N -0.836 119.453 120.300 -0.017 0.000 2.503 86 Y HA 0.380 4.930 4.550 0.000 0.000 0.277 86 Y C 1.495 177.388 175.900 -0.012 0.000 1.102 86 Y CA 0.060 58.151 58.100 -0.014 0.000 1.261 86 Y CB 0.355 38.807 38.460 -0.014 0.000 1.096 86 Y HN 0.618 nan 8.280 nan 0.000 0.546 87 G N 1.145 110.010 108.800 0.108 0.000 2.690 87 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 87 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 87 G C -0.727 174.210 174.900 0.063 0.000 1.277 87 G CA -0.430 44.707 45.100 0.061 0.000 0.799 87 G HN 0.499 nan 8.290 nan 0.000 0.613 88 I N 0.000 120.592 120.570 0.037 0.000 2.984 88 I HA 0.000 4.170 4.170 0.000 0.000 0.288 88 I CA 0.000 61.317 61.300 0.028 0.000 1.566 88 I CB 0.000 38.014 38.000 0.024 0.000 1.214 88 I HN 0.000 nan 8.210 nan 0.000 0.494