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 2gl2_1_B DATA FIRST_RESID 4 DATA SEQUENCE AASLVGELQA LDAEYQNLAN QEEARFNEER AQADAARQAL AQNEQVYNEL DATA SEQUENCE SQRAQRLQAE AXXXXXXSQY QELASKYEDA LKKLEAEMEQ QKAVISDFEK DATA SEQUENCE IQALRAGNLE HHHHH 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 5 A N 0.648 123.466 122.820 -0.003 0.000 1.873 5 A HA -0.008 4.323 4.320 0.018 0.000 0.218 5 A C 2.125 179.708 177.584 -0.002 0.000 1.193 5 A CA 2.855 54.891 52.037 -0.002 0.000 0.629 5 A CB -0.891 18.108 19.000 -0.002 0.000 0.826 5 A HN 1.422 nan 8.150 nan 0.000 0.447 6 S N -0.980 114.719 115.700 -0.002 0.000 2.522 6 S HA 0.018 4.498 4.470 0.018 0.000 0.227 6 S C 1.635 176.233 174.600 -0.003 0.000 0.986 6 S CA 0.816 59.015 58.200 -0.002 0.000 0.929 6 S CB -0.199 63.000 63.200 -0.001 0.000 0.769 6 S HN 0.452 nan 8.310 nan 0.000 0.529 7 L N 1.391 122.611 121.223 -0.004 0.000 2.095 7 L HA 0.092 4.443 4.340 0.018 0.000 0.204 7 L C 2.071 178.937 176.870 -0.007 0.000 1.080 7 L CA 1.538 56.374 54.840 -0.006 0.000 0.759 7 L CB -0.732 41.323 42.059 -0.007 0.000 0.914 7 L HN 0.100 nan 8.230 nan 0.000 0.439 8 V N 0.202 120.113 119.914 -0.006 0.000 2.343 8 V HA -0.192 3.939 4.120 0.018 0.000 0.247 8 V C 2.593 178.685 176.094 -0.004 0.000 1.051 8 V CA 1.811 64.108 62.300 -0.006 0.000 1.036 8 V CB -1.646 30.174 31.823 -0.004 0.000 0.654 8 V HN 0.609 nan 8.190 nan 0.000 0.451 9 G N -0.796 108.003 108.800 -0.002 0.000 2.408 9 G HA2 -0.265 3.706 3.960 0.018 0.000 0.217 9 G HA3 -0.265 3.706 3.960 0.018 0.000 0.217 9 G C 1.508 176.409 174.900 0.001 0.000 1.150 9 G CA 0.861 45.962 45.100 0.001 0.000 0.776 9 G HN 0.581 nan 8.290 nan 0.000 0.542 10 E N 0.130 120.329 120.200 -0.001 0.000 2.058 10 E HA -0.107 4.253 4.350 0.018 0.000 0.194 10 E C 2.464 179.063 176.600 -0.002 0.000 0.997 10 E CA 0.781 57.180 56.400 -0.001 0.000 0.801 10 E CB -0.232 29.466 29.700 -0.003 0.000 0.746 10 E HN 0.443 nan 8.360 nan 0.000 0.450 11 L N 0.284 121.503 121.223 -0.007 0.000 2.083 11 L HA -0.205 4.145 4.340 0.018 0.000 0.209 11 L C 2.687 179.553 176.870 -0.006 0.000 1.083 11 L CA 1.311 56.144 54.840 -0.012 0.000 0.752 11 L CB -0.449 41.599 42.059 -0.018 0.000 0.899 11 L HN 0.248 nan 8.230 nan 0.000 0.433 12 Q N -0.335 119.465 119.800 -0.001 0.000 2.224 12 Q HA -0.120 4.231 4.340 0.018 0.000 0.203 12 Q C 2.396 178.404 176.000 0.014 0.000 0.970 12 Q CA 1.319 57.126 55.803 0.006 0.000 0.865 12 Q CB -0.122 28.620 28.738 0.006 0.000 0.922 12 Q HN 0.549 nan 8.270 nan 0.000 0.445 13 A N 0.711 123.538 122.820 0.013 0.000 1.872 13 A HA -0.086 4.244 4.320 0.018 0.000 0.214 13 A C 2.003 179.603 177.584 0.027 0.000 1.187 13 A CA 0.769 52.817 52.037 0.018 0.000 0.614 13 A CB -0.513 18.495 19.000 0.013 0.000 0.826 13 A HN 0.265 nan 8.150 nan 0.000 0.442 14 L N -0.435 120.802 121.223 0.022 0.000 2.131 14 L HA -0.192 4.159 4.340 0.018 0.000 0.210 14 L C 2.272 179.176 176.870 0.057 0.000 1.092 14 L CA 1.668 56.528 54.840 0.032 0.000 0.759 14 L CB -0.471 41.595 42.059 0.011 0.000 0.903 14 L HN 0.499 nan 8.230 nan 0.000 0.435 15 D N -0.062 120.363 120.400 0.041 0.000 2.117 15 D HA -0.170 4.481 4.640 0.018 0.000 0.198 15 D C 2.191 178.562 176.300 0.119 0.000 0.982 15 D CA 1.243 55.282 54.000 0.066 0.000 0.828 15 D CB 0.178 40.995 40.800 0.030 0.000 0.967 15 D HN 0.243 nan 8.370 nan 0.000 0.464 16 A N 0.583 123.449 122.820 0.077 0.000 1.877 16 A HA -0.209 4.121 4.320 0.018 0.000 0.216 16 A C 2.107 179.735 177.584 0.074 0.000 1.186 16 A CA 1.671 53.748 52.037 0.067 0.000 0.620 16 A CB -0.749 18.276 19.000 0.042 0.000 0.822 16 A HN 0.325 nan 8.150 nan 0.000 0.443 17 E N -1.661 118.584 120.200 0.075 0.000 2.118 17 E HA -0.255 4.106 4.350 0.018 0.000 0.195 17 E C 1.857 178.509 176.600 0.088 0.000 0.992 17 E CA 1.612 58.053 56.400 0.068 0.000 0.804 17 E CB -0.345 29.394 29.700 0.065 0.000 0.741 17 E HN 0.826 nan 8.360 nan 0.000 0.458 18 Y N 1.729 122.031 120.300 0.004 0.000 2.181 18 Y HA -0.246 4.306 4.550 0.003 0.000 0.288 18 Y C 2.424 178.329 175.900 0.009 0.000 1.146 18 Y CA 1.499 59.601 58.100 0.004 0.000 1.164 18 Y CB 0.168 38.628 38.460 0.000 0.000 0.982 18 Y HN -0.033 nan 8.280 nan 0.000 0.515 19 Q N 0.301 120.140 119.800 0.065 0.000 2.046 19 Q HA -0.178 4.173 4.340 0.018 0.000 0.200 19 Q C 1.872 177.839 176.000 -0.055 0.000 0.975 19 Q CA 1.446 57.245 55.803 -0.007 0.000 0.836 19 Q CB -0.552 28.222 28.738 0.060 0.000 0.896 19 Q HN 0.563 nan 8.270 nan 0.000 0.428 20 N N 1.236 119.923 118.700 -0.022 0.000 2.043 20 N HA -0.154 4.597 4.740 0.018 0.000 0.193 20 N C 1.970 177.449 175.510 -0.051 0.000 1.037 20 N CA 0.779 53.815 53.050 -0.023 0.000 0.851 20 N CB -0.618 37.867 38.487 -0.003 0.000 1.027 20 N HN 0.167 nan 8.380 nan 0.000 0.422 21 L N 0.793 121.973 121.223 -0.072 0.000 2.081 21 L HA -0.184 4.166 4.340 0.018 0.000 0.212 21 L C 2.116 178.904 176.870 -0.135 0.000 1.080 21 L CA 1.618 56.404 54.840 -0.090 0.000 0.754 21 L CB -0.328 41.675 42.059 -0.093 0.000 0.893 21 L HN 0.143 nan 8.230 nan 0.000 0.433 22 A N -0.202 122.482 122.820 -0.226 0.000 1.902 22 A HA -0.217 4.113 4.320 0.018 0.000 0.217 22 A C 1.996 179.522 177.584 -0.097 0.000 1.181 22 A CA 1.875 53.780 52.037 -0.219 0.000 0.623 22 A CB -0.710 18.106 19.000 -0.307 0.000 0.818 22 A HN 0.578 nan 8.150 nan 0.000 0.443 23 N N 0.036 118.696 118.700 -0.067 0.000 2.084 23 N HA -0.171 4.580 4.740 0.018 0.000 0.190 23 N C 1.907 177.416 175.510 -0.003 0.000 1.030 23 N CA 1.716 54.753 53.050 -0.021 0.000 0.849 23 N CB -0.604 37.875 38.487 -0.013 0.000 1.012 23 N HN 0.670 nan 8.380 nan 0.000 0.423 24 Q N 0.384 120.177 119.800 -0.010 0.000 2.045 24 Q HA -0.243 4.108 4.340 0.018 0.000 0.206 24 Q C 1.982 177.997 176.000 0.026 0.000 0.991 24 Q CA 1.927 57.735 55.803 0.007 0.000 0.851 24 Q CB -0.235 28.503 28.738 -0.001 0.000 0.911 24 Q HN 0.482 nan 8.270 nan 0.000 0.418 25 E N 1.256 121.462 120.200 0.009 0.000 2.097 25 E HA -0.274 4.086 4.350 0.018 0.000 0.196 25 E C 1.713 178.361 176.600 0.080 0.000 1.000 25 E CA 1.939 58.356 56.400 0.029 0.000 0.804 25 E CB -0.162 29.528 29.700 -0.018 0.000 0.740 25 E HN 0.448 nan 8.360 nan 0.000 0.454 26 E N -0.342 119.896 120.200 0.062 0.000 2.046 26 E HA -0.123 4.238 4.350 0.018 0.000 0.190 26 E C 2.040 178.733 176.600 0.154 0.000 0.982 26 E CA 1.051 57.520 56.400 0.116 0.000 0.800 26 E CB -0.351 29.390 29.700 0.068 0.000 0.756 26 E HN 0.387 nan 8.360 nan 0.000 0.449 27 A N 1.556 124.431 122.820 0.091 0.000 1.902 27 A HA -0.180 4.150 4.320 0.018 0.000 0.217 27 A C 2.234 179.867 177.584 0.081 0.000 1.181 27 A CA 1.248 53.328 52.037 0.071 0.000 0.623 27 A CB -0.527 18.498 19.000 0.041 0.000 0.818 27 A HN 0.101 nan 8.150 nan 0.000 0.443 28 R N -1.307 119.252 120.500 0.098 0.000 2.073 28 R HA -0.135 4.215 4.340 0.018 0.000 0.234 28 R C 1.904 178.295 176.300 0.152 0.000 1.134 28 R CA 1.806 57.968 56.100 0.102 0.000 0.952 28 R CB -0.977 29.385 30.300 0.104 0.000 0.850 28 R HN 0.573 nan 8.270 nan 0.000 0.433 29 F N 1.574 121.564 119.950 0.066 0.000 2.146 29 F HA -0.137 4.401 4.527 0.017 0.000 0.298 29 F C 1.715 177.596 175.800 0.136 0.000 1.096 29 F CA 1.768 59.839 58.000 0.119 0.000 1.275 29 F CB -0.401 38.654 39.000 0.092 0.000 1.008 29 F HN 0.125 nan 8.300 nan 0.000 0.480 30 N N -0.270 118.449 118.700 0.032 0.000 2.120 30 N HA -0.189 4.562 4.740 0.018 0.000 0.188 30 N C 1.799 177.216 175.510 -0.155 0.000 1.024 30 N CA 1.044 54.042 53.050 -0.088 0.000 0.852 30 N CB -0.204 38.295 38.487 0.020 0.000 1.003 30 N HN 0.214 nan 8.380 nan 0.000 0.424 31 E N 1.339 121.488 120.200 -0.085 0.000 2.077 31 E HA -0.178 4.183 4.350 0.018 0.000 0.193 31 E C 1.561 178.069 176.600 -0.152 0.000 0.989 31 E CA 1.127 57.472 56.400 -0.092 0.000 0.800 31 E CB 0.017 29.696 29.700 -0.035 0.000 0.746 31 E HN 0.473 nan 8.360 nan 0.000 0.452 32 E N 0.052 120.166 120.200 -0.144 0.000 2.150 32 E HA -0.160 4.200 4.350 0.018 0.000 0.193 32 E C 2.196 178.439 176.600 -0.595 0.000 0.985 32 E CA 0.654 56.957 56.400 -0.162 0.000 0.814 32 E CB -0.082 29.687 29.700 0.115 0.000 0.752 32 E HN 0.065 nan 8.360 nan 0.000 0.466 33 R N 0.969 121.020 120.500 -0.749 0.000 2.066 33 R HA -0.091 4.259 4.340 0.018 0.000 0.232 33 R C 2.288 178.205 176.300 -0.639 0.000 1.131 33 R CA 1.281 56.718 56.100 -1.105 0.000 0.955 33 R CB -0.212 29.700 30.300 -0.645 0.000 0.851 33 R HN 0.152 nan 8.270 nan 0.000 0.432 34 A N 0.823 123.418 122.820 -0.376 0.000 1.883 34 A HA -0.244 4.087 4.320 0.018 0.000 0.217 34 A C 2.076 179.519 177.584 -0.234 0.000 1.186 34 A CA 1.701 53.593 52.037 -0.242 0.000 0.624 34 A CB -0.565 18.340 19.000 -0.158 0.000 0.822 34 A HN 0.536 nan 8.150 nan 0.000 0.444 35 Q N -0.785 118.868 119.800 -0.244 0.000 2.119 35 Q HA -0.041 4.310 4.340 0.018 0.000 0.201 35 Q C 2.378 178.245 176.000 -0.221 0.000 0.972 35 Q CA 1.290 56.980 55.803 -0.189 0.000 0.847 35 Q CB -0.374 28.276 28.738 -0.146 0.000 0.903 35 Q HN 0.692 nan 8.270 nan 0.000 0.433 36 A N 1.336 123.931 122.820 -0.376 0.000 1.930 36 A HA -0.203 4.127 4.320 0.018 0.000 0.217 36 A C 1.518 178.954 177.584 -0.247 0.000 1.175 36 A CA 1.638 53.461 52.037 -0.355 0.000 0.627 36 A CB -0.265 18.303 19.000 -0.720 0.000 0.815 36 A HN 0.232 nan 8.150 nan 0.000 0.443 37 D N 0.245 120.485 120.400 -0.267 0.000 2.123 37 D HA -0.010 4.640 4.640 0.018 0.000 0.200 37 D C 2.219 178.451 176.300 -0.113 0.000 0.976 37 D CA 1.455 55.357 54.000 -0.163 0.000 0.831 37 D CB -0.515 40.193 40.800 -0.153 0.000 0.974 37 D HN 0.409 nan 8.370 nan 0.000 0.469 38 A N 1.099 123.848 122.820 -0.117 0.000 1.972 38 A HA -0.034 4.297 4.320 0.018 0.000 0.219 38 A C 2.281 179.825 177.584 -0.067 0.000 1.169 38 A CA 2.063 54.051 52.037 -0.081 0.000 0.635 38 A CB -0.523 18.429 19.000 -0.079 0.000 0.810 38 A HN 0.241 nan 8.150 nan 0.000 0.446 39 A N -0.335 122.439 122.820 -0.077 0.000 1.929 39 A HA -0.062 4.269 4.320 0.018 0.000 0.216 39 A C 2.209 179.767 177.584 -0.043 0.000 1.176 39 A CA 1.243 53.247 52.037 -0.055 0.000 0.628 39 A CB -0.388 18.579 19.000 -0.056 0.000 0.816 39 A HN 0.528 nan 8.150 nan 0.000 0.444 40 R N -0.464 120.007 120.500 -0.048 0.000 2.083 40 R HA -0.173 4.177 4.340 0.018 0.000 0.237 40 R C 2.522 178.807 176.300 -0.026 0.000 1.137 40 R CA 1.931 58.012 56.100 -0.031 0.000 0.951 40 R CB -0.372 29.910 30.300 -0.031 0.000 0.851 40 R HN 0.664 nan 8.270 nan 0.000 0.434 41 Q N -0.172 119.610 119.800 -0.031 0.000 2.050 41 Q HA -0.120 4.231 4.340 0.018 0.000 0.202 41 Q C 2.269 178.258 176.000 -0.017 0.000 0.980 41 Q CA 1.534 57.323 55.803 -0.023 0.000 0.840 41 Q CB -0.162 28.560 28.738 -0.027 0.000 0.898 41 Q HN 0.380 nan 8.270 nan 0.000 0.424 42 A N 0.978 123.786 122.820 -0.021 0.000 1.908 42 A HA -0.204 4.126 4.320 0.018 0.000 0.218 42 A C 2.064 179.642 177.584 -0.010 0.000 1.181 42 A CA 1.389 53.417 52.037 -0.015 0.000 0.627 42 A CB -0.712 18.277 19.000 -0.019 0.000 0.818 42 A HN 0.376 nan 8.150 nan 0.000 0.445 43 L N -0.169 121.045 121.223 -0.015 0.000 2.017 43 L HA -0.077 4.274 4.340 0.018 0.000 0.208 43 L C 2.629 179.494 176.870 -0.008 0.000 1.073 43 L CA 2.367 57.198 54.840 -0.015 0.000 0.745 43 L CB -0.860 41.187 42.059 -0.020 0.000 0.894 43 L HN 0.334 nan 8.230 nan 0.000 0.432 44 A N -1.032 121.784 122.820 -0.006 0.000 1.940 44 A HA -0.286 4.045 4.320 0.018 0.000 0.219 44 A C 2.210 179.799 177.584 0.008 0.000 1.176 44 A CA 2.083 54.120 52.037 -0.000 0.000 0.631 44 A CB -0.618 18.381 19.000 -0.002 0.000 0.814 44 A HN 0.702 nan 8.150 nan 0.000 0.446 45 Q N -0.667 119.137 119.800 0.007 0.000 2.049 45 Q HA -0.119 4.231 4.340 0.018 0.000 0.198 45 Q C 1.894 177.911 176.000 0.028 0.000 0.971 45 Q CA 1.500 57.311 55.803 0.014 0.000 0.833 45 Q CB -0.242 28.502 28.738 0.010 0.000 0.896 45 Q HN 0.805 nan 8.270 nan 0.000 0.434 46 N N 0.140 118.856 118.700 0.026 0.000 2.272 46 N HA -0.165 4.586 4.740 0.018 0.000 0.185 46 N C 1.505 177.057 175.510 0.069 0.000 1.014 46 N CA 0.555 53.632 53.050 0.045 0.000 0.870 46 N CB 0.149 38.650 38.487 0.023 0.000 0.975 46 N HN 0.215 nan 8.380 nan 0.000 0.433 47 E N 0.962 121.188 120.200 0.044 0.000 2.031 47 E HA -0.211 4.150 4.350 0.018 0.000 0.193 47 E C 1.923 178.578 176.600 0.091 0.000 0.994 47 E CA 1.080 57.514 56.400 0.057 0.000 0.800 47 E CB -0.274 29.442 29.700 0.027 0.000 0.752 47 E HN 0.332 nan 8.360 nan 0.000 0.447 48 Q N 0.606 120.440 119.800 0.057 0.000 2.061 48 Q HA -0.128 4.222 4.340 0.018 0.000 0.204 48 Q C 2.296 178.326 176.000 0.051 0.000 0.984 48 Q CA 1.369 57.199 55.803 0.045 0.000 0.846 48 Q CB -0.217 28.537 28.738 0.027 0.000 0.902 48 Q HN 0.083 nan 8.270 nan 0.000 0.421 49 V N -0.248 119.704 119.914 0.063 0.000 2.343 49 V HA -0.268 3.863 4.120 0.018 0.000 0.247 49 V C 1.834 177.973 176.094 0.075 0.000 1.051 49 V CA 2.028 64.364 62.300 0.059 0.000 1.036 49 V CB -0.763 31.101 31.823 0.068 0.000 0.654 49 V HN 0.449 nan 8.190 nan 0.000 0.451 50 Y N 1.906 122.204 120.300 -0.002 0.000 2.070 50 Y HA -0.271 4.290 4.550 0.018 0.000 0.280 50 Y C 2.674 178.563 175.900 -0.018 0.000 1.148 50 Y CA 2.207 60.305 58.100 -0.004 0.000 1.125 50 Y CB -0.319 38.141 38.460 0.001 0.000 0.975 50 Y HN 0.281 nan 8.280 nan 0.000 0.492 51 N N 0.517 119.259 118.700 0.069 0.000 2.060 51 N HA -0.236 4.514 4.740 0.018 0.000 0.195 51 N C 1.768 177.200 175.510 -0.130 0.000 1.028 51 N CA 1.827 54.855 53.050 -0.036 0.000 0.861 51 N CB -0.621 37.889 38.487 0.039 0.000 1.029 51 N HN 0.424 nan 8.380 nan 0.000 0.428 52 E N 0.613 120.756 120.200 -0.094 0.000 2.051 52 E HA -0.046 4.315 4.350 0.018 0.000 0.192 52 E C 1.924 178.403 176.600 -0.201 0.000 0.991 52 E CA 0.603 56.933 56.400 -0.117 0.000 0.799 52 E CB -0.349 29.307 29.700 -0.073 0.000 0.748 52 E HN 0.123 nan 8.360 nan 0.000 0.449 53 L N 0.403 121.492 121.223 -0.223 0.000 2.131 53 L HA -0.143 4.207 4.340 0.018 0.000 0.210 53 L C 2.402 179.030 176.870 -0.404 0.000 1.092 53 L CA 1.894 56.541 54.840 -0.321 0.000 0.759 53 L CB -0.862 41.097 42.059 -0.167 0.000 0.903 53 L HN 0.231 nan 8.230 nan 0.000 0.435 54 S N -1.705 113.729 115.700 -0.444 0.000 2.357 54 S HA -0.212 4.269 4.470 0.018 0.000 0.221 54 S C 1.872 176.308 174.600 -0.273 0.000 1.031 54 S CA 0.764 58.703 58.200 -0.435 0.000 0.982 54 S CB -0.553 62.271 63.200 -0.627 0.000 0.853 54 S HN 0.511 nan 8.310 nan 0.000 0.458 55 Q N 0.849 120.512 119.800 -0.229 0.000 2.124 55 Q HA -0.051 4.299 4.340 0.018 0.000 0.202 55 Q C 2.472 178.368 176.000 -0.172 0.000 0.977 55 Q CA 1.332 57.041 55.803 -0.157 0.000 0.850 55 Q CB -0.242 28.424 28.738 -0.119 0.000 0.901 55 Q HN 0.640 nan 8.270 nan 0.000 0.429 56 R N 0.416 120.766 120.500 -0.249 0.000 2.115 56 R HA -0.080 4.271 4.340 0.018 0.000 0.230 56 R C 1.957 178.077 176.300 -0.300 0.000 1.111 56 R CA 1.102 57.025 56.100 -0.295 0.000 0.976 56 R CB -0.115 29.911 30.300 -0.456 0.000 0.870 56 R HN 0.203 nan 8.270 nan 0.000 0.445 57 A N 0.241 122.874 122.820 -0.311 0.000 2.066 57 A HA -0.089 4.242 4.320 0.018 0.000 0.218 57 A C 1.857 179.388 177.584 -0.088 0.000 1.157 57 A CA 0.764 52.691 52.037 -0.183 0.000 0.670 57 A CB -0.116 18.798 19.000 -0.143 0.000 0.804 57 A HN 0.449 nan 8.150 nan 0.000 0.453 58 Q N -0.652 119.091 119.800 -0.095 0.000 2.089 58 Q HA -0.041 4.309 4.340 0.018 0.000 0.195 58 Q C 2.206 178.194 176.000 -0.021 0.000 0.963 58 Q CA 0.918 56.693 55.803 -0.048 0.000 0.834 58 Q CB -0.076 28.631 28.738 -0.052 0.000 0.906 58 Q HN 0.625 nan 8.270 nan 0.000 0.452 59 R N 0.340 120.820 120.500 -0.035 0.000 2.159 59 R HA -0.108 4.242 4.340 0.018 0.000 0.237 59 R C 2.154 178.488 176.300 0.057 0.000 1.131 59 R CA 0.923 57.024 56.100 0.002 0.000 0.982 59 R CB -0.215 30.073 30.300 -0.020 0.000 0.868 59 R HN 0.229 nan 8.270 nan 0.000 0.453 60 L N -0.204 121.038 121.223 0.033 0.000 2.131 60 L HA -0.115 4.235 4.340 0.018 0.000 0.206 60 L C 2.509 179.478 176.870 0.164 0.000 1.087 60 L CA 0.905 55.803 54.840 0.096 0.000 0.767 60 L CB -0.181 41.881 42.059 0.006 0.000 0.917 60 L HN 0.099 nan 8.230 nan 0.000 0.441 61 Q N 0.170 120.022 119.800 0.086 0.000 2.137 61 Q HA -0.035 4.316 4.340 0.018 0.000 0.198 61 Q C 2.181 178.220 176.000 0.064 0.000 0.960 61 Q CA 1.537 57.385 55.803 0.076 0.000 0.847 61 Q CB -0.115 28.649 28.738 0.043 0.000 0.915 61 Q HN 0.392 nan 8.270 nan 0.000 0.448 62 A N 0.456 123.306 122.820 0.051 0.000 1.972 62 A HA -0.145 4.185 4.320 0.018 0.000 0.219 62 A C 1.043 178.643 177.584 0.027 0.000 1.169 62 A CA 1.407 53.462 52.037 0.031 0.000 0.635 62 A CB -0.342 18.671 19.000 0.021 0.000 0.810 62 A HN 0.455 nan 8.150 nan 0.000 0.446 63 E N -0.388 119.848 120.200 0.061 0.000 2.354 63 E HA 0.526 4.886 4.350 0.018 0.000 0.252 63 E C -0.171 176.379 176.600 -0.083 0.000 1.330 63 E CA 0.130 56.523 56.400 -0.011 0.000 1.658 63 E CB -0.033 29.692 29.700 0.042 0.000 1.460 63 E HN 0.564 nan 8.360 nan 0.000 0.435 72 Q N 0.314 120.196 119.800 0.135 0.000 2.311 72 Q HA 0.102 4.453 4.340 0.018 0.000 0.203 72 Q C 0.629 176.708 176.000 0.131 0.000 0.954 72 Q CA 1.138 57.010 55.803 0.115 0.000 0.885 72 Q CB -0.053 28.749 28.738 0.107 0.000 0.963 72 Q HN 0.845 nan 8.270 nan 0.000 0.471 73 Y N 0.187 120.496 120.300 0.016 0.000 2.263 73 Y HA -0.110 4.451 4.550 0.018 0.000 0.292 73 Y C 1.956 177.871 175.900 0.025 0.000 1.130 73 Y CA 1.203 59.316 58.100 0.022 0.000 1.179 73 Y CB 0.228 38.697 38.460 0.015 0.000 0.998 73 Y HN 0.136 nan 8.280 nan 0.000 0.532 74 Q N -0.608 119.296 119.800 0.174 0.000 2.331 74 Q HA -0.136 4.215 4.340 0.018 0.000 0.203 74 Q C 1.972 178.011 176.000 0.065 0.000 0.944 74 Q CA 0.854 56.717 55.803 0.101 0.000 0.892 74 Q CB 0.142 28.927 28.738 0.077 0.000 0.983 74 Q HN 0.523 nan 8.270 nan 0.000 0.482 75 E N 0.414 120.647 120.200 0.056 0.000 2.028 75 E HA -0.169 4.191 4.350 0.018 0.000 0.190 75 E C 1.715 178.321 176.600 0.012 0.000 0.984 75 E CA 0.569 56.985 56.400 0.027 0.000 0.800 75 E CB 0.115 29.828 29.700 0.021 0.000 0.758 75 E HN 0.193 nan 8.360 nan 0.000 0.448 76 L N 0.496 121.722 121.223 0.005 0.000 2.291 76 L HA 0.069 4.419 4.340 0.018 0.000 0.214 76 L C 2.009 178.915 176.870 0.059 0.000 1.120 76 L CA 1.569 56.403 54.840 -0.011 0.000 0.799 76 L CB -0.347 41.692 42.059 -0.034 0.000 0.925 76 L HN 0.180 nan 8.230 nan 0.000 0.446 77 A N -1.241 121.621 122.820 0.070 0.000 1.845 77 A HA -0.198 4.132 4.320 0.018 0.000 0.215 77 A C 2.391 180.028 177.584 0.088 0.000 1.195 77 A CA 2.043 54.137 52.037 0.094 0.000 0.616 77 A CB -1.073 17.973 19.000 0.077 0.000 0.832 77 A HN 0.456 nan 8.150 nan 0.000 0.443 78 S N -0.453 115.280 115.700 0.055 0.000 2.400 78 S HA -0.147 4.334 4.470 0.018 0.000 0.232 78 S C 1.932 176.552 174.600 0.033 0.000 1.025 78 S CA 1.638 59.863 58.200 0.042 0.000 0.993 78 S CB -0.226 62.990 63.200 0.028 0.000 0.808 78 S HN 0.578 nan 8.310 nan 0.000 0.478 79 K N -0.334 120.071 120.400 0.009 0.000 2.097 79 K HA -0.043 4.288 4.320 0.018 0.000 0.205 79 K C 1.607 178.177 176.600 -0.049 0.000 1.050 79 K CA 1.103 57.362 56.287 -0.047 0.000 0.938 79 K CB -0.187 32.246 32.500 -0.113 0.000 0.718 79 K HN 0.319 nan 8.250 nan 0.000 0.442 80 Y N 1.550 121.835 120.300 -0.026 0.000 2.516 80 Y HA -0.075 4.485 4.550 0.017 0.000 0.291 80 Y C 2.003 177.886 175.900 -0.028 0.000 1.131 80 Y CA 0.781 58.861 58.100 -0.034 0.000 1.281 80 Y CB 0.261 38.689 38.460 -0.052 0.000 1.013 80 Y HN 0.061 nan 8.280 nan 0.000 0.554 81 E N -0.357 119.924 120.200 0.136 0.000 2.076 81 E HA -0.193 4.168 4.350 0.018 0.000 0.190 81 E C 1.715 178.361 176.600 0.076 0.000 0.979 81 E CA 1.293 57.744 56.400 0.085 0.000 0.807 81 E CB -0.345 29.391 29.700 0.060 0.000 0.761 81 E HN 0.561 nan 8.360 nan 0.000 0.454 82 D N 0.952 121.385 120.400 0.055 0.000 2.123 82 D HA -0.139 4.512 4.640 0.018 0.000 0.196 82 D C 1.922 178.253 176.300 0.052 0.000 0.992 82 D CA 1.736 55.761 54.000 0.041 0.000 0.833 82 D CB 0.034 40.843 40.800 0.015 0.000 0.954 82 D HN 0.097 nan 8.370 nan 0.000 0.455 83 A N 0.354 123.208 122.820 0.056 0.000 1.865 83 A HA -0.136 4.194 4.320 0.018 0.000 0.217 83 A C 2.439 180.093 177.584 0.116 0.000 1.191 83 A CA 1.477 53.557 52.037 0.071 0.000 0.623 83 A CB -1.065 17.983 19.000 0.080 0.000 0.826 83 A HN 0.395 nan 8.150 nan 0.000 0.444 84 L N -0.704 120.605 121.223 0.144 0.000 2.043 84 L HA -0.259 4.091 4.340 0.018 0.000 0.212 84 L C 2.611 179.620 176.870 0.231 0.000 1.075 84 L CA 1.638 56.612 54.840 0.223 0.000 0.752 84 L CB -0.546 41.605 42.059 0.154 0.000 0.891 84 L HN 0.268 nan 8.230 nan 0.000 0.432 85 K N 0.178 120.663 120.400 0.142 0.000 2.057 85 K HA -0.137 4.194 4.320 0.018 0.000 0.207 85 K C 2.083 178.725 176.600 0.071 0.000 1.049 85 K CA 1.174 57.520 56.287 0.098 0.000 0.931 85 K CB -0.247 32.293 32.500 0.066 0.000 0.714 85 K HN 0.284 nan 8.250 nan 0.000 0.440 86 K N 0.856 121.297 120.400 0.069 0.000 2.025 86 K HA -0.113 4.217 4.320 0.018 0.000 0.207 86 K C 2.198 178.829 176.600 0.052 0.000 1.049 86 K CA 0.645 56.960 56.287 0.048 0.000 0.933 86 K CB -0.668 31.857 32.500 0.041 0.000 0.714 86 K HN 0.052 nan 8.250 nan 0.000 0.438 87 L N 2.062 123.339 121.223 0.091 0.000 2.127 87 L HA -0.180 4.170 4.340 0.018 0.000 0.211 87 L C 2.256 179.144 176.870 0.028 0.000 1.089 87 L CA 1.845 56.743 54.840 0.097 0.000 0.757 87 L CB -0.452 41.728 42.059 0.202 0.000 0.899 87 L HN 0.146 nan 8.230 nan 0.000 0.434 88 E N -0.352 119.856 120.200 0.012 0.000 2.152 88 E HA -0.103 4.258 4.350 0.018 0.000 0.192 88 E C 2.083 178.641 176.600 -0.070 0.000 0.983 88 E CA 1.264 57.593 56.400 -0.118 0.000 0.818 88 E CB -0.241 29.403 29.700 -0.094 0.000 0.758 88 E HN 0.503 nan 8.360 nan 0.000 0.467 89 A N 0.616 123.424 122.820 -0.021 0.000 1.930 89 A HA -0.175 4.156 4.320 0.018 0.000 0.217 89 A C 2.197 179.769 177.584 -0.020 0.000 1.175 89 A CA 1.622 53.649 52.037 -0.017 0.000 0.627 89 A CB -0.612 18.387 19.000 -0.000 0.000 0.815 89 A HN 0.424 nan 8.150 nan 0.000 0.443 90 E N -0.498 119.694 120.200 -0.015 0.000 2.051 90 E HA -0.180 4.181 4.350 0.018 0.000 0.192 90 E C 2.001 178.585 176.600 -0.027 0.000 0.991 90 E CA 1.371 57.763 56.400 -0.014 0.000 0.799 90 E CB -0.208 29.490 29.700 -0.002 0.000 0.748 90 E HN 0.632 nan 8.360 nan 0.000 0.449 91 M N 0.454 120.026 119.600 -0.047 0.000 2.279 91 M HA -0.134 4.357 4.480 0.018 0.000 0.264 91 M C 1.861 178.126 176.300 -0.059 0.000 1.062 91 M CA 0.994 56.255 55.300 -0.065 0.000 1.099 91 M CB 0.097 32.626 32.600 -0.120 0.000 1.394 91 M HN 0.022 nan 8.290 nan 0.000 0.426 92 E N -0.056 120.112 120.200 -0.055 0.000 2.158 92 E HA -0.170 4.190 4.350 0.018 0.000 0.191 92 E C 1.897 178.482 176.600 -0.025 0.000 0.982 92 E CA 1.026 57.401 56.400 -0.041 0.000 0.823 92 E CB -0.198 29.479 29.700 -0.038 0.000 0.766 92 E HN 0.446 nan 8.360 nan 0.000 0.468 93 Q N 1.161 120.949 119.800 -0.021 0.000 2.137 93 Q HA -0.084 4.266 4.340 0.018 0.000 0.198 93 Q C 1.878 177.871 176.000 -0.012 0.000 0.960 93 Q CA 1.453 57.248 55.803 -0.013 0.000 0.847 93 Q CB -0.019 28.713 28.738 -0.011 0.000 0.915 93 Q HN 0.258 nan 8.270 nan 0.000 0.448 94 Q N -0.216 119.573 119.800 -0.018 0.000 2.167 94 Q HA -0.106 4.244 4.340 0.018 0.000 0.202 94 Q C 1.958 177.951 176.000 -0.013 0.000 0.970 94 Q CA 1.309 57.101 55.803 -0.018 0.000 0.855 94 Q CB -0.028 28.696 28.738 -0.023 0.000 0.911 94 Q HN 0.309 nan 8.270 nan 0.000 0.438 95 K N 0.580 120.972 120.400 -0.015 0.000 2.097 95 K HA -0.074 4.257 4.320 0.018 0.000 0.205 95 K C 2.140 178.743 176.600 0.006 0.000 1.050 95 K CA 1.024 57.306 56.287 -0.007 0.000 0.938 95 K CB -0.126 32.365 32.500 -0.017 0.000 0.718 95 K HN 0.135 nan 8.250 nan 0.000 0.442 96 A N 1.052 123.874 122.820 0.003 0.000 1.877 96 A HA -0.130 4.201 4.320 0.018 0.000 0.216 96 A C 2.361 179.961 177.584 0.027 0.000 1.186 96 A CA 1.424 53.468 52.037 0.013 0.000 0.620 96 A CB -0.708 18.296 19.000 0.007 0.000 0.822 96 A HN 0.061 nan 8.150 nan 0.000 0.443 97 V N 0.428 120.354 119.914 0.021 0.000 2.287 97 V HA -0.298 3.832 4.120 0.018 0.000 0.248 97 V C 2.439 178.571 176.094 0.064 0.000 1.053 97 V CA 2.113 64.431 62.300 0.030 0.000 1.027 97 V CB -0.739 31.082 31.823 -0.003 0.000 0.646 97 V HN 0.578 nan 8.190 nan 0.000 0.447 98 I N -0.243 120.356 120.570 0.048 0.000 2.163 98 I HA -0.260 3.921 4.170 0.018 0.000 0.243 98 I C 2.722 178.909 176.117 0.118 0.000 1.085 98 I CA 1.950 63.298 61.300 0.080 0.000 1.347 98 I CB -0.522 37.504 38.000 0.042 0.000 1.044 98 I HN 0.310 nan 8.210 nan 0.000 0.408 99 S N 0.454 116.197 115.700 0.071 0.000 2.355 99 S HA -0.202 4.279 4.470 0.018 0.000 0.222 99 S C 1.706 176.343 174.600 0.062 0.000 1.031 99 S CA 1.638 59.872 58.200 0.056 0.000 0.993 99 S CB -0.275 62.943 63.200 0.031 0.000 0.859 99 S HN 0.360 nan 8.310 nan 0.000 0.453 100 D N 0.319 120.762 120.400 0.072 0.000 2.149 100 D HA -0.098 4.553 4.640 0.018 0.000 0.198 100 D C 1.487 177.846 176.300 0.099 0.000 0.990 100 D CA 0.944 54.987 54.000 0.072 0.000 0.839 100 D CB -0.427 40.417 40.800 0.073 0.000 0.948 100 D HN 0.519 nan 8.370 nan 0.000 0.460 101 F N 1.551 121.505 119.950 0.007 0.000 2.325 101 F HA -0.028 4.508 4.527 0.016 0.000 0.299 101 F C 2.034 177.858 175.800 0.040 0.000 1.090 101 F CA 0.971 58.978 58.000 0.012 0.000 1.392 101 F CB 0.102 39.082 39.000 -0.033 0.000 1.053 101 F HN -0.124 nan 8.300 nan 0.000 0.521 102 E N 0.206 120.369 120.200 -0.061 0.000 2.106 102 E HA -0.185 4.175 4.350 0.018 0.000 0.192 102 E C 2.076 178.589 176.600 -0.145 0.000 0.984 102 E CA 1.156 57.484 56.400 -0.120 0.000 0.806 102 E CB -0.045 29.655 29.700 0.000 0.000 0.750 102 E HN 0.422 nan 8.360 nan 0.000 0.458 103 K N 0.546 120.895 120.400 -0.086 0.000 2.026 103 K HA -0.109 4.222 4.320 0.018 0.000 0.208 103 K C 2.099 178.643 176.600 -0.094 0.000 1.048 103 K CA 1.047 57.294 56.287 -0.067 0.000 0.929 103 K CB -0.116 32.367 32.500 -0.028 0.000 0.713 103 K HN 0.115 nan 8.250 nan 0.000 0.439 104 I N 1.398 121.898 120.570 -0.116 0.000 2.454 104 I HA -0.298 3.883 4.170 0.018 0.000 0.254 104 I C 2.406 178.447 176.117 -0.126 0.000 1.156 104 I CA 1.257 62.504 61.300 -0.087 0.000 1.433 104 I CB -0.171 37.822 38.000 -0.012 0.000 1.082 104 I HN 0.262 nan 8.210 nan 0.000 0.432 105 Q N 0.337 119.989 119.800 -0.246 0.000 2.083 105 Q HA -0.142 4.208 4.340 0.018 0.000 0.198 105 Q C 2.521 178.439 176.000 -0.137 0.000 0.969 105 Q CA 1.568 57.266 55.803 -0.175 0.000 0.838 105 Q CB -0.177 28.422 28.738 -0.231 0.000 0.900 105 Q HN 0.577 nan 8.270 nan 0.000 0.436 106 A N 0.945 123.693 122.820 -0.120 0.000 1.877 106 A HA -0.162 4.169 4.320 0.018 0.000 0.216 106 A C 2.063 179.588 177.584 -0.098 0.000 1.186 106 A CA 1.016 52.996 52.037 -0.095 0.000 0.620 106 A CB -0.709 18.247 19.000 -0.072 0.000 0.822 106 A HN 0.262 nan 8.150 nan 0.000 0.443 107 L N -1.208 119.961 121.223 -0.090 0.000 1.970 107 L HA -0.229 4.122 4.340 0.018 0.000 0.212 107 L C 2.817 179.620 176.870 -0.112 0.000 1.071 107 L CA 2.026 56.819 54.840 -0.078 0.000 0.751 107 L CB -0.576 41.449 42.059 -0.056 0.000 0.889 107 L HN 0.481 nan 8.230 nan 0.000 0.432 108 R N 0.068 120.474 120.500 -0.156 0.000 2.115 108 R HA -0.272 4.078 4.340 0.018 0.000 0.239 108 R C 2.291 178.468 176.300 -0.205 0.000 1.133 108 R CA 2.074 58.037 56.100 -0.229 0.000 0.935 108 R CB -0.443 29.598 30.300 -0.432 0.000 0.853 108 R HN 0.405 nan 8.270 nan 0.000 0.433 109 A N -0.004 122.704 122.820 -0.187 0.000 1.917 109 A HA -0.145 4.186 4.320 0.018 0.000 0.219 109 A C 2.393 179.870 177.584 -0.178 0.000 1.182 109 A CA 2.006 53.947 52.037 -0.161 0.000 0.633 109 A CB -1.464 17.460 19.000 -0.126 0.000 0.819 109 A HN 0.657 nan 8.150 nan 0.000 0.448 110 G N -0.126 108.574 108.800 -0.166 0.000 2.446 110 G HA2 -0.317 3.653 3.960 0.018 0.000 0.217 110 G HA3 -0.317 3.653 3.960 0.018 0.000 0.217 110 G C 1.473 176.238 174.900 -0.224 0.000 1.168 110 G CA 1.074 46.056 45.100 -0.197 0.000 0.771 110 G HN 0.550 nan 8.290 nan 0.000 0.551 111 N N 0.496 119.096 118.700 -0.166 0.000 2.104 111 N HA -0.045 4.705 4.740 0.018 0.000 0.190 111 N C 2.308 177.513 175.510 -0.508 0.000 1.024 111 N CA 0.792 53.689 53.050 -0.255 0.000 0.853 111 N CB -0.310 38.088 38.487 -0.148 0.000 1.008 111 N HN 0.300 nan 8.380 nan 0.000 0.424 112 L N 0.740 121.791 121.223 -0.287 0.000 2.201 112 L HA -0.124 4.227 4.340 0.018 0.000 0.212 112 L C 2.291 179.070 176.870 -0.152 0.000 1.105 112 L CA 0.872 55.604 54.840 -0.181 0.000 0.775 112 L CB -0.208 41.790 42.059 -0.102 0.000 0.913 112 L HN 0.066 nan 8.230 nan 0.000 0.440 113 E N -0.620 119.433 120.200 -0.244 0.000 2.107 113 E HA -0.184 4.177 4.350 0.018 0.000 0.191 113 E C 2.203 178.687 176.600 -0.193 0.000 0.982 113 E CA 1.137 57.360 56.400 -0.296 0.000 0.809 113 E CB 0.041 29.496 29.700 -0.408 0.000 0.756 113 E HN 0.401 nan 8.360 nan 0.000 0.459 114 H N -0.732 118.268 119.070 -0.117 0.000 2.389 114 H HA -0.066 4.500 4.556 0.017 0.000 0.299 114 H C 1.571 177.037 175.328 0.230 0.000 1.081 114 H CA 1.617 57.683 56.048 0.029 0.000 1.345 114 H CB -0.165 29.569 29.762 -0.047 0.000 1.393 114 H HN 0.342 nan 8.280 nan 0.000 0.520 115 H N 0.052 119.274 119.070 0.252 0.000 2.547 115 H HA -0.063 4.505 4.556 0.020 0.000 0.272 115 H C 2.148 177.636 175.328 0.266 0.000 0.989 115 H CA 0.887 57.057 56.048 0.203 0.000 1.214 115 H CB -0.381 29.472 29.762 0.152 0.000 1.389 115 H HN 0.629 nan 8.280 nan 0.000 0.577 116 H N 0.474 119.677 119.070 0.222 0.000 2.521 116 H HA -0.098 4.468 4.556 0.017 0.000 0.286 116 H C 0.067 175.537 175.328 0.237 0.000 1.034 116 H CA 0.724 56.877 56.048 0.175 0.000 1.278 116 H CB -0.608 29.205 29.762 0.085 0.000 1.386 116 H HN 0.490 nan 8.280 nan 0.000 0.567 117 H N 0.759 119.861 119.070 0.053 0.000 2.746 117 H HA 0.169 4.735 4.556 0.018 0.000 0.269 117 H C -0.432 174.932 175.328 0.059 0.000 1.248 117 H CA -0.663 55.331 56.048 -0.090 0.000 1.258 117 H CB 0.138 29.954 29.762 0.091 0.000 1.441 117 H HN 0.254 nan 8.280 nan 0.000 0.508 118 H N 0.000 119.124 119.070 0.090 0.000 2.539 118 H HA 0.000 4.565 4.556 0.015 0.000 0.296 118 H CA 0.000 56.051 56.048 0.005 0.000 1.023 118 H CB 0.000 29.769 29.762 0.011 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496