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 3fbi_1_B DATA FIRST_RESID 19 DATA SEQUENCE QNPLPTRFEV ELEFIQSLAN IQYVTYLLTQ QQIWKSPNFK NYLKYLEYWC DATA SEQUENCE NPPYSQCIVY PNCLFILKLL NGFXESAIVN EDGLLEGLDE LP 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 176.012 176.000 0.019 0.000 1.003 19 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 19 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 20 N N 1.771 120.485 118.700 0.023 0.000 2.466 20 N HA 0.522 5.262 4.740 0.000 0.000 0.294 20 N C -2.173 173.354 175.510 0.030 0.000 1.129 20 N CA -1.069 51.998 53.050 0.028 0.000 0.931 20 N CB 0.372 38.880 38.487 0.035 0.000 1.193 20 N HN 0.431 nan 8.380 nan 0.000 0.500 21 P HA 0.138 nan 4.420 nan 0.000 0.272 21 P C -0.140 177.184 177.300 0.040 0.000 1.254 21 P CA -0.264 62.856 63.100 0.033 0.000 0.795 21 P CB 0.702 32.422 31.700 0.035 0.000 1.022 22 L N 1.199 122.445 121.223 0.039 0.000 2.456 22 L HA 0.162 4.502 4.340 0.000 0.000 0.272 22 L C -1.413 175.494 176.870 0.062 0.000 1.189 22 L CA -1.716 53.151 54.840 0.046 0.000 0.846 22 L CB -0.756 41.327 42.059 0.040 0.000 1.111 22 L HN 0.370 nan 8.230 nan 0.000 0.475 23 P HA -0.010 nan 4.420 nan 0.000 0.266 23 P C -0.244 177.128 177.300 0.119 0.000 1.193 23 P CA -0.103 63.059 63.100 0.103 0.000 0.770 23 P CB 0.298 32.061 31.700 0.105 0.000 0.836 24 T N 1.873 116.521 114.554 0.157 0.000 2.828 24 T HA 0.081 4.431 4.350 0.000 0.000 0.290 24 T C 1.608 176.445 174.700 0.228 0.000 1.019 24 T CA -0.359 61.851 62.100 0.184 0.000 1.031 24 T CB 0.663 69.662 68.868 0.218 0.000 1.001 24 T HN 0.411 nan 8.240 nan 0.000 0.531 25 R N 0.717 121.353 120.500 0.226 0.000 2.083 25 R HA -0.134 4.206 4.340 0.000 0.000 0.237 25 R C 2.171 178.685 176.300 0.357 0.000 1.137 25 R CA 1.769 58.021 56.100 0.253 0.000 0.951 25 R CB -0.451 29.979 30.300 0.217 0.000 0.851 25 R HN 0.715 nan 8.270 nan 0.000 0.434 26 F N 1.707 121.807 119.950 0.250 0.000 2.095 26 F HA -0.225 4.302 4.527 0.000 0.000 0.298 26 F C 1.927 177.968 175.800 0.402 0.000 1.104 26 F CA 2.032 60.245 58.000 0.355 0.000 1.232 26 F CB -0.091 39.080 39.000 0.286 0.000 0.987 26 F HN 0.127 nan 8.300 nan 0.000 0.475 27 E N -0.175 120.337 120.200 0.520 0.000 2.077 27 E HA -0.197 4.153 4.350 0.000 0.000 0.193 27 E C 2.287 179.005 176.600 0.197 0.000 0.989 27 E CA 1.576 58.172 56.400 0.325 0.000 0.800 27 E CB -0.394 29.478 29.700 0.287 0.000 0.746 27 E HN 0.338 nan 8.360 nan 0.000 0.452 28 V N 1.629 121.674 119.914 0.218 0.000 2.490 28 V HA -0.230 3.890 4.120 0.000 0.000 0.250 28 V C 1.985 178.224 176.094 0.241 0.000 1.061 28 V CA 1.774 64.191 62.300 0.195 0.000 1.064 28 V CB -0.397 31.532 31.823 0.177 0.000 0.670 28 V HN 0.240 nan 8.190 nan 0.000 0.461 29 E N -0.364 120.015 120.200 0.297 0.000 2.122 29 E HA -0.119 4.231 4.350 0.000 0.000 0.190 29 E C 2.114 178.787 176.600 0.122 0.000 0.977 29 E CA 0.742 57.378 56.400 0.393 0.000 0.820 29 E CB -0.135 29.927 29.700 0.604 0.000 0.770 29 E HN 0.410 nan 8.360 nan 0.000 0.462 30 L N 2.070 123.235 121.223 -0.096 0.000 2.012 30 L HA -0.214 4.127 4.340 0.000 0.000 0.210 30 L C 1.958 178.613 176.870 -0.359 0.000 1.073 30 L CA 1.913 56.345 54.840 -0.681 0.000 0.748 30 L CB -0.264 41.446 42.059 -0.581 0.000 0.891 30 L HN 0.019 nan 8.230 nan 0.000 0.431 31 E N -1.365 118.772 120.200 -0.106 0.000 2.085 31 E HA -0.281 4.069 4.350 0.000 0.000 0.194 31 E C 2.007 178.587 176.600 -0.034 0.000 0.994 31 E CA 1.811 58.181 56.400 -0.049 0.000 0.801 31 E CB -0.330 29.389 29.700 0.032 0.000 0.743 31 E HN 0.566 nan 8.360 nan 0.000 0.453 32 F N 1.016 120.929 119.950 -0.061 0.000 2.128 32 F HA -0.070 4.457 4.527 0.000 0.000 0.295 32 F C 2.098 177.883 175.800 -0.026 0.000 1.100 32 F CA 0.940 58.952 58.000 0.019 0.000 1.260 32 F CB -0.153 38.942 39.000 0.157 0.000 1.009 32 F HN -0.057 nan 8.300 nan 0.000 0.476 33 I N 0.258 120.711 120.570 -0.195 0.000 2.264 33 I HA -0.340 3.830 4.170 0.000 0.000 0.248 33 I C 2.072 177.959 176.117 -0.382 0.000 1.111 33 I CA 1.668 62.748 61.300 -0.366 0.000 1.382 33 I CB -0.328 37.379 38.000 -0.488 0.000 1.060 33 I HN 0.342 nan 8.210 nan 0.000 0.418 34 Q N 0.119 119.702 119.800 -0.362 0.000 2.230 34 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 34 Q C 2.262 178.053 176.000 -0.348 0.000 0.963 34 Q CA 1.708 57.332 55.803 -0.298 0.000 0.866 34 Q CB -0.026 28.579 28.738 -0.221 0.000 0.931 34 Q HN 0.678 nan 8.270 nan 0.000 0.452 35 S N 0.452 115.945 115.700 -0.345 0.000 2.442 35 S HA -0.081 4.389 4.470 0.000 0.000 0.236 35 S C 1.740 176.251 174.600 -0.148 0.000 1.007 35 S CA 0.641 58.655 58.200 -0.309 0.000 0.965 35 S CB -0.358 62.638 63.200 -0.340 0.000 0.773 35 S HN 0.335 nan 8.310 nan 0.000 0.504 36 L N 0.811 121.921 121.223 -0.189 0.000 2.622 36 L HA 0.144 4.484 4.340 0.000 0.000 0.233 36 L C 2.697 179.529 176.870 -0.064 0.000 1.156 36 L CA 0.599 55.380 54.840 -0.097 0.000 0.866 36 L CB -0.658 41.299 42.059 -0.170 0.000 0.980 36 L HN 0.463 nan 8.230 nan 0.000 0.448 37 A N -0.338 122.421 122.820 -0.101 0.000 2.119 37 A HA -0.087 4.233 4.320 0.000 0.000 0.216 37 A C 1.168 178.730 177.584 -0.035 0.000 1.152 37 A CA 0.351 52.355 52.037 -0.055 0.000 0.708 37 A CB -0.343 18.615 19.000 -0.070 0.000 0.805 37 A HN 0.384 nan 8.150 nan 0.000 0.460 38 N N 1.366 120.040 118.700 -0.042 0.000 2.439 38 N HA 0.129 4.869 4.740 0.000 0.000 0.243 38 N C 0.834 176.372 175.510 0.048 0.000 1.088 38 N CA -0.406 52.642 53.050 -0.003 0.000 0.940 38 N CB 0.274 38.747 38.487 -0.024 0.000 1.180 38 N HN 0.108 nan 8.380 nan 0.000 0.505 39 I N 2.454 123.042 120.570 0.031 0.000 2.145 39 I HA -0.316 3.854 4.170 0.000 0.000 0.244 39 I C 2.072 178.213 176.117 0.041 0.000 1.075 39 I CA 1.303 62.619 61.300 0.026 0.000 1.332 39 I CB -0.920 37.091 38.000 0.019 0.000 1.033 39 I HN 0.612 nan 8.210 nan 0.000 0.410 40 Q N -0.203 119.632 119.800 0.057 0.000 2.096 40 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 40 Q C 2.250 178.334 176.000 0.140 0.000 0.982 40 Q CA 1.798 57.649 55.803 0.080 0.000 0.850 40 Q CB -1.069 27.710 28.738 0.067 0.000 0.901 40 Q HN 0.583 nan 8.270 nan 0.000 0.422 41 Y N 1.747 122.056 120.300 0.015 0.000 2.163 41 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 41 Y C 2.314 178.286 175.900 0.120 0.000 1.136 41 Y CA 0.914 59.038 58.100 0.040 0.000 1.147 41 Y CB -0.440 38.000 38.460 -0.032 0.000 0.987 41 Y HN -0.149 nan 8.280 nan 0.000 0.509 42 V N -0.204 119.662 119.914 -0.080 0.000 2.380 42 V HA -0.382 3.738 4.120 0.000 0.000 0.251 42 V C 2.322 178.386 176.094 -0.050 0.000 1.063 42 V CA 2.450 64.680 62.300 -0.117 0.000 1.055 42 V CB -1.317 30.477 31.823 -0.048 0.000 0.657 42 V HN 0.482 nan 8.190 nan 0.000 0.455 43 T N -0.897 113.655 114.554 -0.004 0.000 2.708 43 T HA -0.261 4.089 4.350 0.000 0.000 0.266 43 T C 1.747 176.482 174.700 0.057 0.000 1.037 43 T CA 2.182 64.291 62.100 0.015 0.000 1.146 43 T CB -0.414 68.474 68.868 0.034 0.000 0.865 43 T HN 0.657 nan 8.240 nan 0.000 0.435 44 Y N 1.517 121.794 120.300 -0.039 0.000 2.315 44 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 44 Y C 1.816 177.699 175.900 -0.028 0.000 1.154 44 Y CA 1.026 59.118 58.100 -0.014 0.000 1.229 44 Y CB -0.425 38.055 38.460 0.033 0.000 0.980 44 Y HN 0.170 nan 8.280 nan 0.000 0.540 45 L N -0.749 120.460 121.223 -0.023 0.000 2.034 45 L HA -0.175 4.165 4.340 0.000 0.000 0.203 45 L C 2.455 179.491 176.870 0.276 0.000 1.074 45 L CA 0.913 55.745 54.840 -0.013 0.000 0.748 45 L CB -0.774 41.284 42.059 -0.002 0.000 0.905 45 L HN 0.205 nan 8.230 nan 0.000 0.439 46 L N 0.036 121.413 121.223 0.255 0.000 2.137 46 L HA -0.216 4.124 4.340 0.000 0.000 0.213 46 L C 1.953 178.887 176.870 0.107 0.000 1.085 46 L CA 1.922 56.850 54.840 0.147 0.000 0.760 46 L CB -0.884 41.127 42.059 -0.079 0.000 0.893 46 L HN 0.505 nan 8.230 nan 0.000 0.434 47 T N -3.860 110.735 114.554 0.069 0.000 3.258 47 T HA 0.187 4.537 4.350 0.000 0.000 0.263 47 T C 0.625 175.321 174.700 -0.007 0.000 0.983 47 T CA -0.559 61.554 62.100 0.022 0.000 0.907 47 T CB 0.353 69.209 68.868 -0.021 0.000 1.096 47 T HN 0.019 nan 8.240 nan 0.000 0.556 48 Q N 0.863 120.715 119.800 0.087 0.000 2.222 48 Q HA 0.430 4.770 4.340 0.000 0.000 0.211 48 Q C 0.591 176.665 176.000 0.123 0.000 1.013 48 Q CA -0.143 55.639 55.803 -0.035 0.000 0.993 48 Q CB 1.272 29.897 28.738 -0.190 0.000 1.151 48 Q HN 0.510 nan 8.270 nan 0.000 0.544 49 Q N -0.257 119.550 119.800 0.012 0.000 2.652 49 Q HA 0.018 4.358 4.340 0.000 0.000 0.211 49 Q C 1.555 177.564 176.000 0.015 0.000 0.858 49 Q CA 0.336 56.176 55.803 0.061 0.000 0.895 49 Q CB -0.387 28.355 28.738 0.007 0.000 1.194 49 Q HN 0.412 nan 8.270 nan 0.000 0.645 50 Q N 1.636 121.385 119.800 -0.086 0.000 2.096 50 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 50 Q C 1.866 177.751 176.000 -0.192 0.000 0.982 50 Q CA 1.889 57.624 55.803 -0.112 0.000 0.850 50 Q CB -0.320 28.342 28.738 -0.127 0.000 0.901 50 Q HN 0.646 nan 8.270 nan 0.000 0.422 51 I N -3.186 117.133 120.570 -0.418 0.000 3.083 51 I HA -0.032 4.138 4.170 0.000 0.000 0.273 51 I C 0.722 176.467 176.117 -0.621 0.000 1.297 51 I CA 0.747 61.657 61.300 -0.649 0.000 1.452 51 I CB -0.492 36.864 38.000 -1.074 0.000 1.078 51 I HN 0.167 nan 8.210 nan 0.000 0.484 52 W N 1.220 122.543 121.300 0.037 0.000 3.103 52 W HA 0.305 4.965 4.660 0.000 0.000 0.325 52 W C 2.193 178.740 176.519 0.045 0.000 1.170 52 W CA -0.684 56.704 57.345 0.072 0.000 1.712 52 W CB 0.127 29.628 29.460 0.068 0.000 1.068 52 W HN -0.161 nan 8.180 nan 0.000 0.592 53 K N 1.159 121.652 120.400 0.154 0.000 1.991 53 K HA -0.116 4.204 4.320 0.000 0.000 0.212 53 K C 1.143 177.796 176.600 0.087 0.000 1.049 53 K CA 1.642 57.987 56.287 0.097 0.000 0.932 53 K CB -0.468 32.055 32.500 0.038 0.000 0.717 53 K HN 0.006 nan 8.250 nan 0.000 0.441 54 S N 0.589 116.325 115.700 0.060 0.000 2.525 54 S HA 0.226 4.696 4.470 0.000 0.000 0.290 54 S C -1.897 172.761 174.600 0.097 0.000 1.152 54 S CA -1.468 56.767 58.200 0.058 0.000 1.072 54 S CB 1.532 64.744 63.200 0.020 0.000 1.027 54 S HN -0.004 nan 8.310 nan 0.000 0.500 55 P HA -0.082 nan 4.420 nan 0.000 0.231 55 P C 0.420 177.793 177.300 0.122 0.000 1.158 55 P CA 0.755 63.930 63.100 0.124 0.000 0.763 55 P CB -0.196 31.556 31.700 0.086 0.000 0.805 56 N N 0.367 119.121 118.700 0.090 0.000 2.011 56 N HA -0.212 4.528 4.740 0.000 0.000 0.199 56 N C 1.436 177.036 175.510 0.149 0.000 1.047 56 N CA 1.329 54.429 53.050 0.083 0.000 0.863 56 N CB -1.327 37.177 38.487 0.028 0.000 1.056 56 N HN 0.062 nan 8.380 nan 0.000 0.427 57 F N 1.844 121.779 119.950 -0.024 0.000 2.095 57 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 57 F C 2.237 178.148 175.800 0.185 0.000 1.104 57 F CA 1.467 59.467 58.000 -0.000 0.000 1.232 57 F CB -0.372 38.461 39.000 -0.279 0.000 0.987 57 F HN -0.029 nan 8.300 nan 0.000 0.475 58 K N 0.055 120.573 120.400 0.197 0.000 2.074 58 K HA -0.249 4.071 4.320 0.000 0.000 0.209 58 K C 1.791 178.444 176.600 0.088 0.000 1.048 58 K CA 1.951 58.356 56.287 0.196 0.000 0.926 58 K CB -0.262 32.405 32.500 0.278 0.000 0.713 58 K HN 0.263 nan 8.250 nan 0.000 0.444 59 N N -0.176 118.590 118.700 0.110 0.000 2.270 59 N HA -0.152 4.588 4.740 0.000 0.000 0.181 59 N C 1.559 177.158 175.510 0.147 0.000 1.016 59 N CA 0.873 53.988 53.050 0.108 0.000 0.870 59 N CB -0.512 38.034 38.487 0.098 0.000 0.979 59 N HN 0.262 nan 8.380 nan 0.000 0.431 60 Y N 1.855 122.156 120.300 0.002 0.000 2.128 60 Y HA -0.063 4.487 4.550 0.000 0.000 0.284 60 Y C 2.090 178.043 175.900 0.090 0.000 1.154 60 Y CA 1.287 59.422 58.100 0.058 0.000 1.149 60 Y CB -0.505 37.954 38.460 -0.000 0.000 0.976 60 Y HN -0.044 nan 8.280 nan 0.000 0.505 61 L N 0.031 121.192 121.223 -0.104 0.000 2.131 61 L HA -0.238 4.102 4.340 0.000 0.000 0.210 61 L C 2.579 179.401 176.870 -0.080 0.000 1.092 61 L CA 1.755 56.506 54.840 -0.149 0.000 0.759 61 L CB -0.519 41.429 42.059 -0.185 0.000 0.903 61 L HN 0.134 nan 8.230 nan 0.000 0.435 62 K N -0.313 120.080 120.400 -0.012 0.000 2.103 62 K HA -0.218 4.102 4.320 0.000 0.000 0.204 62 K C 2.289 178.901 176.600 0.021 0.000 1.052 62 K CA 1.130 57.422 56.287 0.007 0.000 0.945 62 K CB -0.164 32.358 32.500 0.037 0.000 0.722 62 K HN 0.239 nan 8.250 nan 0.000 0.443 63 Y N 1.172 121.430 120.300 -0.070 0.000 2.256 63 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 63 Y C 1.443 177.321 175.900 -0.038 0.000 1.155 63 Y CA 1.295 59.368 58.100 -0.045 0.000 1.203 63 Y CB -0.098 38.339 38.460 -0.039 0.000 0.980 63 Y HN 0.006 nan 8.280 nan 0.000 0.530 64 L N 0.521 121.525 121.223 -0.365 0.000 2.465 64 L HA -0.104 4.236 4.340 0.000 0.000 0.224 64 L C 1.823 178.420 176.870 -0.455 0.000 1.145 64 L CA 0.809 55.331 54.840 -0.531 0.000 0.834 64 L CB -0.400 41.483 42.059 -0.292 0.000 0.944 64 L HN 0.300 nan 8.230 nan 0.000 0.451 65 E N -0.318 119.722 120.200 -0.266 0.000 2.515 65 E HA -0.211 4.139 4.350 0.000 0.000 0.201 65 E C 1.625 178.112 176.600 -0.189 0.000 1.071 65 E CA 0.483 56.784 56.400 -0.166 0.000 0.880 65 E CB 0.039 29.691 29.700 -0.079 0.000 0.828 65 E HN 0.656 nan 8.360 nan 0.000 0.540 66 Y N -2.229 117.854 120.300 -0.363 0.000 2.403 66 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 66 Y C 1.257 176.888 175.900 -0.449 0.000 1.143 66 Y CA 0.468 58.271 58.100 -0.494 0.000 1.257 66 Y CB -0.872 37.092 38.460 -0.827 0.000 0.984 66 Y HN 0.053 nan 8.280 nan 0.000 0.550 67 W N -0.661 120.256 121.300 -0.640 0.000 2.800 67 W HA 0.045 4.705 4.660 0.000 0.000 0.249 67 W C 1.694 178.162 176.519 -0.085 0.000 1.294 67 W CA 0.539 57.674 57.345 -0.351 0.000 1.402 67 W CB -0.246 28.926 29.460 -0.480 0.000 1.126 67 W HN 0.123 nan 8.180 nan 0.000 0.652 68 C N 0.069 119.429 119.300 0.101 0.000 2.500 68 C HA 0.050 4.510 4.460 0.000 0.000 0.273 68 C C 0.533 175.592 174.990 0.114 0.000 1.428 68 C CA 0.209 59.286 59.018 0.098 0.000 1.766 68 C CB -2.081 25.688 27.740 0.047 0.000 1.817 68 C HN 0.195 nan 8.230 nan 0.000 0.543 69 N N 0.720 119.507 118.700 0.144 0.000 2.328 69 N HA 0.428 5.168 4.740 0.000 0.000 0.299 69 N C -2.923 172.700 175.510 0.188 0.000 1.179 69 N CA -1.306 51.829 53.050 0.141 0.000 0.793 69 N CB 1.090 39.647 38.487 0.118 0.000 1.366 69 N HN -0.038 nan 8.380 nan 0.000 0.493 70 P HA 0.139 nan 4.420 nan 0.000 0.272 70 P C -2.003 175.316 177.300 0.032 0.000 1.223 70 P CA -0.919 62.229 63.100 0.080 0.000 0.784 70 P CB 0.425 32.154 31.700 0.047 0.000 0.923 71 P HA 0.025 nan 4.420 nan 0.000 0.241 71 P C 1.148 178.426 177.300 -0.036 0.000 1.191 71 P CA 0.770 63.806 63.100 -0.107 0.000 0.771 71 P CB -0.221 31.357 31.700 -0.202 0.000 0.929 72 Y N 1.423 121.810 120.300 0.145 0.000 2.097 72 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 72 Y C 2.851 178.984 175.900 0.389 0.000 1.152 72 Y CA 1.881 60.123 58.100 0.238 0.000 1.136 72 Y CB -1.209 37.252 38.460 0.002 0.000 0.975 72 Y HN 0.046 nan 8.280 nan 0.000 0.498 73 S N 0.042 115.989 115.700 0.411 0.000 2.440 73 S HA -0.289 4.181 4.470 0.000 0.000 0.240 73 S C 1.540 176.269 174.600 0.215 0.000 1.014 73 S CA 1.511 59.888 58.200 0.296 0.000 0.980 73 S CB -0.610 62.705 63.200 0.191 0.000 0.775 73 S HN 0.579 nan 8.310 nan 0.000 0.499 74 Q N -0.471 119.445 119.800 0.193 0.000 2.515 74 Q HA 0.110 4.450 4.340 0.000 0.000 0.212 74 Q C 1.453 177.544 176.000 0.152 0.000 0.970 74 Q CA 0.834 56.717 55.803 0.133 0.000 0.941 74 Q CB -0.378 28.418 28.738 0.096 0.000 0.998 74 Q HN 0.714 nan 8.270 nan 0.000 0.518 75 C N 0.062 119.504 119.300 0.236 0.000 2.780 75 C HA 0.195 4.655 4.460 0.000 0.000 0.267 75 C C 0.803 175.851 174.990 0.096 0.000 1.266 75 C CA -0.692 58.463 59.018 0.228 0.000 1.709 75 C CB -0.046 27.959 27.740 0.443 0.000 1.975 75 C HN 0.342 nan 8.230 nan 0.000 0.582 76 I N 2.196 122.808 120.570 0.071 0.000 2.505 76 I HA 0.021 4.191 4.170 0.000 0.000 0.287 76 I C 1.163 177.267 176.117 -0.023 0.000 1.104 76 I CA 0.698 61.988 61.300 -0.016 0.000 1.387 76 I CB 0.237 38.237 38.000 0.001 0.000 1.404 76 I HN 0.046 nan 8.210 nan 0.000 0.528 77 V N 7.474 127.354 119.914 -0.057 0.000 2.725 77 V HA -0.097 4.023 4.120 0.000 0.000 0.247 77 V C 0.254 176.166 176.094 -0.303 0.000 1.058 77 V CA 0.874 63.060 62.300 -0.191 0.000 1.080 77 V CB -0.492 31.160 31.823 -0.286 0.000 0.713 77 V HN 0.550 nan 8.190 nan 0.000 0.465 78 Y N 0.678 120.937 120.300 -0.069 0.000 2.804 78 Y HA 0.340 4.890 4.550 0.000 0.000 0.330 78 Y C -1.595 174.273 175.900 -0.053 0.000 1.092 78 Y CA -2.403 55.660 58.100 -0.061 0.000 1.315 78 Y CB 0.469 38.882 38.460 -0.078 0.000 1.188 78 Y HN 0.204 nan 8.280 nan 0.000 0.512 79 P HA -0.147 nan 4.420 nan 0.000 0.218 79 P C 1.041 178.384 177.300 0.072 0.000 1.148 79 P CA 1.307 64.433 63.100 0.043 0.000 0.822 79 P CB 0.475 32.183 31.700 0.014 0.000 0.784 80 N N -0.276 118.475 118.700 0.086 0.000 2.205 80 N HA -0.155 4.585 4.740 0.000 0.000 0.186 80 N C 1.782 177.366 175.510 0.124 0.000 1.015 80 N CA 1.517 54.637 53.050 0.116 0.000 0.862 80 N CB -1.360 37.187 38.487 0.101 0.000 0.986 80 N HN 0.345 nan 8.380 nan 0.000 0.429 81 C N -0.164 119.173 119.300 0.060 0.000 2.422 81 C HA 0.065 4.525 4.460 0.000 0.000 0.279 81 C C 2.519 177.503 174.990 -0.010 0.000 1.305 81 C CA 0.012 59.025 59.018 -0.009 0.000 1.757 81 C CB -1.504 26.188 27.740 -0.081 0.000 1.962 81 C HN 0.320 nan 8.230 nan 0.000 0.499 82 L N -0.575 120.666 121.223 0.030 0.000 2.072 82 L HA 0.017 4.357 4.340 0.000 0.000 0.205 82 L C 2.739 179.655 176.870 0.076 0.000 1.079 82 L CA 1.722 56.584 54.840 0.038 0.000 0.752 82 L CB -0.825 41.271 42.059 0.062 0.000 0.906 82 L HN 0.361 nan 8.230 nan 0.000 0.436 83 F N 1.069 121.009 119.950 -0.016 0.000 2.113 83 F HA -0.184 4.343 4.527 0.000 0.000 0.297 83 F C 2.290 178.080 175.800 -0.017 0.000 1.103 83 F CA 1.434 59.427 58.000 -0.011 0.000 1.248 83 F CB -0.203 38.792 39.000 -0.008 0.000 0.999 83 F HN -0.133 nan 8.300 nan 0.000 0.475 84 I N -0.199 120.324 120.570 -0.079 0.000 2.286 84 I HA -0.267 3.903 4.170 0.000 0.000 0.248 84 I C 2.330 178.342 176.117 -0.176 0.000 1.115 84 I CA 0.964 62.157 61.300 -0.179 0.000 1.392 84 I CB -0.516 37.458 38.000 -0.044 0.000 1.065 84 I HN 0.268 nan 8.210 nan 0.000 0.418 85 L N 0.912 122.064 121.223 -0.118 0.000 1.994 85 L HA -0.214 4.126 4.340 0.000 0.000 0.208 85 L C 2.496 179.298 176.870 -0.114 0.000 1.071 85 L CA 1.939 56.719 54.840 -0.099 0.000 0.745 85 L CB -0.608 41.401 42.059 -0.083 0.000 0.892 85 L HN 0.020 nan 8.230 nan 0.000 0.431 86 K N -0.298 120.019 120.400 -0.138 0.000 2.020 86 K HA -0.181 4.139 4.320 0.000 0.000 0.212 86 K C 2.206 178.699 176.600 -0.179 0.000 1.050 86 K CA 1.865 58.069 56.287 -0.138 0.000 0.929 86 K CB -0.850 31.573 32.500 -0.128 0.000 0.714 86 K HN 0.385 nan 8.250 nan 0.000 0.443 87 L N 0.424 121.450 121.223 -0.328 0.000 1.989 87 L HA -0.234 4.106 4.340 0.000 0.000 0.211 87 L C 2.550 179.347 176.870 -0.123 0.000 1.071 87 L CA 0.899 55.571 54.840 -0.280 0.000 0.749 87 L CB -0.539 41.259 42.059 -0.436 0.000 0.890 87 L HN 0.131 nan 8.230 nan 0.000 0.431 88 L N 0.319 121.462 121.223 -0.133 0.000 2.043 88 L HA -0.256 4.084 4.340 0.000 0.000 0.212 88 L C 2.230 179.127 176.870 0.045 0.000 1.075 88 L CA 1.832 56.635 54.840 -0.061 0.000 0.752 88 L CB -0.878 41.148 42.059 -0.054 0.000 0.891 88 L HN 0.271 nan 8.230 nan 0.000 0.432 89 N N -0.214 118.489 118.700 0.005 0.000 2.080 89 N HA -0.092 4.648 4.740 0.000 0.000 0.189 89 N C 1.790 177.321 175.510 0.035 0.000 1.036 89 N CA 1.509 54.572 53.050 0.022 0.000 0.846 89 N CB -0.892 37.588 38.487 -0.011 0.000 1.015 89 N HN 0.480 nan 8.380 nan 0.000 0.423 90 G N 0.372 109.183 108.800 0.018 0.000 2.422 90 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 90 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 90 G C 0.774 175.694 174.900 0.034 0.000 1.146 90 G CA 0.079 45.187 45.100 0.013 0.000 0.769 90 G HN 0.299 nan 8.290 nan 0.000 0.547 94 S N 0.984 116.568 115.700 -0.193 0.000 2.556 94 S HA 0.477 4.947 4.470 0.000 0.000 0.216 94 S C 0.847 175.260 174.600 -0.312 0.000 0.970 94 S CA 0.059 58.135 58.200 -0.207 0.000 0.912 94 S CB 0.479 63.572 63.200 -0.178 0.000 0.790 94 S HN 0.351 nan 8.310 nan 0.000 0.504 95 A N 1.811 124.351 122.820 -0.467 0.000 2.477 95 A HA 0.570 4.890 4.320 0.000 0.000 0.246 95 A C -0.010 177.399 177.584 -0.292 0.000 1.078 95 A CA -0.387 51.296 52.037 -0.591 0.000 0.770 95 A CB -0.277 18.218 19.000 -0.842 0.000 1.011 95 A HN 0.527 nan 8.150 nan 0.000 0.494 96 I N 2.587 123.022 120.570 -0.224 0.000 2.331 96 I HA 0.263 4.433 4.170 0.000 0.000 0.292 96 I C -0.362 175.701 176.117 -0.090 0.000 0.998 96 I CA -0.464 60.762 61.300 -0.123 0.000 1.267 96 I CB 1.668 39.612 38.000 -0.092 0.000 1.386 96 I HN 0.330 nan 8.210 nan 0.000 0.476 97 V N 5.439 125.325 119.914 -0.048 0.000 2.364 97 V HA 0.216 4.336 4.120 0.000 0.000 0.272 97 V C 0.410 176.509 176.094 0.008 0.000 1.036 97 V CA -0.773 61.522 62.300 -0.008 0.000 0.880 97 V CB 0.775 32.626 31.823 0.047 0.000 0.991 97 V HN 0.772 nan 8.190 nan 0.000 0.460 98 N N 3.849 122.555 118.700 0.009 0.000 2.231 98 N HA -0.043 4.697 4.740 0.000 0.000 0.223 98 N C 1.090 176.618 175.510 0.030 0.000 1.329 98 N CA 0.474 53.533 53.050 0.015 0.000 0.889 98 N CB 0.583 39.080 38.487 0.015 0.000 1.125 98 N HN 0.688 nan 8.380 nan 0.000 0.447 99 E N -0.835 119.380 120.200 0.024 0.000 2.152 99 E HA -0.106 4.244 4.350 0.000 0.000 0.192 99 E C 0.682 177.303 176.600 0.034 0.000 0.983 99 E CA 1.221 57.637 56.400 0.026 0.000 0.818 99 E CB 0.040 29.750 29.700 0.017 0.000 0.758 99 E HN 0.580 nan 8.360 nan 0.000 0.467 100 D N -1.075 119.346 120.400 0.035 0.000 2.194 100 D HA -0.010 4.630 4.640 0.000 0.000 0.204 100 D C 1.540 177.877 176.300 0.061 0.000 0.964 100 D CA 1.361 55.384 54.000 0.038 0.000 0.846 100 D CB 0.379 41.197 40.800 0.030 0.000 0.962 100 D HN 0.366 nan 8.370 nan 0.000 0.490 101 G N 0.220 109.073 108.800 0.089 0.000 2.901 101 G HA2 -0.176 3.784 3.960 0.000 0.000 0.194 101 G HA3 -0.176 3.784 3.960 0.000 0.000 0.194 101 G C 0.175 175.184 174.900 0.182 0.000 1.020 101 G CA -0.101 45.098 45.100 0.165 0.000 0.787 101 G HN 0.287 nan 8.290 nan 0.000 0.477 102 L N 2.920 124.203 121.223 0.100 0.000 2.678 102 L HA 0.341 4.681 4.340 0.000 0.000 0.285 102 L C 0.411 177.284 176.870 0.005 0.000 1.233 102 L CA 0.255 55.127 54.840 0.053 0.000 0.920 102 L CB 0.176 42.252 42.059 0.028 0.000 1.176 102 L HN 0.202 nan 8.230 nan 0.000 0.495 103 L N 6.103 127.285 121.223 -0.068 0.000 2.385 103 L HA 0.115 4.455 4.340 0.000 0.000 0.281 103 L C 1.566 178.409 176.870 -0.046 0.000 1.106 103 L CA 0.142 54.909 54.840 -0.122 0.000 0.856 103 L CB 0.704 42.613 42.059 -0.250 0.000 1.186 103 L HN 0.880 nan 8.230 nan 0.000 0.453 104 E N 3.417 123.592 120.200 -0.042 0.000 2.049 104 E HA -0.225 4.125 4.350 0.000 0.000 0.198 104 E C 1.726 178.322 176.600 -0.006 0.000 1.007 104 E CA 1.570 57.955 56.400 -0.026 0.000 0.809 104 E CB 0.041 29.717 29.700 -0.039 0.000 0.749 104 E HN 0.905 nan 8.360 nan 0.000 0.450 105 G N 0.140 108.944 108.800 0.007 0.000 2.740 105 G HA2 -0.094 3.866 3.960 0.000 0.000 0.208 105 G HA3 -0.094 3.866 3.960 0.000 0.000 0.208 105 G C 1.145 176.092 174.900 0.079 0.000 1.148 105 G CA 0.290 45.421 45.100 0.052 0.000 0.795 105 G HN 0.251 nan 8.290 nan 0.000 0.526 106 L N 0.085 121.335 121.223 0.045 0.000 2.920 106 L HA 0.163 4.503 4.340 0.000 0.000 0.257 106 L C 2.035 178.904 176.870 -0.002 0.000 1.150 106 L CA 0.317 55.165 54.840 0.013 0.000 0.959 106 L CB 0.451 42.499 42.059 -0.017 0.000 1.321 106 L HN 0.158 nan 8.230 nan 0.000 0.555 107 D N 1.124 121.525 120.400 0.001 0.000 2.190 107 D HA -0.308 4.332 4.640 0.000 0.000 0.200 107 D C 1.442 177.742 176.300 -0.001 0.000 0.992 107 D CA 1.925 55.924 54.000 -0.001 0.000 0.854 107 D CB -0.038 40.762 40.800 -0.001 0.000 0.936 107 D HN 0.632 nan 8.370 nan 0.000 0.462 108 E N 0.701 120.901 120.200 0.000 0.000 2.107 108 E HA -0.074 4.276 4.350 0.000 0.000 0.191 108 E C 1.181 177.780 176.600 -0.001 0.000 0.982 108 E CA 0.152 56.552 56.400 0.000 0.000 0.809 108 E CB -0.333 29.368 29.700 0.002 0.000 0.756 108 E HN 0.302 nan 8.360 nan 0.000 0.459 109 L N 2.149 123.369 121.223 -0.004 0.000 2.453 109 L HA 0.262 4.602 4.340 0.000 0.000 0.261 109 L C -1.716 175.152 176.870 -0.005 0.000 1.179 109 L CA -2.102 52.734 54.840 -0.007 0.000 0.813 109 L CB -0.207 41.843 42.059 -0.015 0.000 1.110 109 L HN -0.015 nan 8.230 nan 0.000 0.466 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.102 63.100 0.003 0.000 0.800 110 P CB 0.000 31.705 31.700 0.008 0.000 0.726