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 3kua_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQFTLYKNKD KSSAKTYPYF VDVQSDLLDN LNTRLVIPLT PIELLDKKAP DATA SEQUENCE SHLCPTIHID EGDFIMLTQQ MTSVPVKILS EPVNELSTFR NEIIAAIDFL DATA SEQUENCE ITGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.036 0.000 1.055 2 S CA 0.000 58.245 58.200 0.076 0.000 1.107 2 S CB 0.000 63.235 63.200 0.058 0.000 0.593 3 Q N 1.819 121.582 119.800 -0.061 0.000 2.263 3 Q HA 0.281 4.622 4.340 0.002 0.000 0.289 3 Q C -0.299 175.560 176.000 -0.235 0.000 1.061 3 Q CA 1.036 56.657 55.803 -0.303 0.000 0.927 3 Q CB -0.157 28.290 28.738 -0.484 0.000 1.154 3 Q HN 0.812 nan 8.270 nan 0.000 0.378 4 F N -0.040 119.957 119.950 0.078 0.000 2.656 4 F HA -0.274 4.254 4.527 0.001 0.000 0.381 4 F C 0.546 176.356 175.800 0.016 0.000 0.603 4 F CA 0.999 59.034 58.000 0.059 0.000 1.335 4 F CB -2.346 36.691 39.000 0.062 0.000 1.836 4 F HN 0.439 nan 8.300 nan 0.000 0.290 5 T N 2.583 117.195 114.554 0.097 0.000 2.916 5 T HA 0.390 4.741 4.350 0.002 0.000 0.303 5 T C 0.155 174.739 174.700 -0.193 0.000 1.025 5 T CA -0.172 61.875 62.100 -0.088 0.000 1.142 5 T CB 1.120 69.878 68.868 -0.183 0.000 0.947 5 T HN 0.207 nan 8.240 nan 0.000 0.544 6 L N 4.480 125.513 121.223 -0.316 0.000 2.289 6 L HA 0.520 4.862 4.340 0.002 0.000 0.285 6 L C -1.429 175.123 176.870 -0.529 0.000 1.049 6 L CA -0.434 54.220 54.840 -0.309 0.000 0.804 6 L CB 0.404 42.315 42.059 -0.247 0.000 1.195 6 L HN 0.567 nan 8.230 nan 0.000 0.428 7 Y N 3.513 123.597 120.300 -0.359 0.000 2.409 7 Y HA 0.424 4.975 4.550 0.002 0.000 0.343 7 Y C -0.083 175.537 175.900 -0.467 0.000 0.973 7 Y CA -0.753 57.041 58.100 -0.511 0.000 1.064 7 Y CB 1.579 39.471 38.460 -0.947 0.000 1.207 7 Y HN 0.473 nan 8.280 nan 0.000 0.452 8 K N 2.434 122.782 120.400 -0.086 0.000 2.339 8 K HA 0.087 4.408 4.320 0.002 0.000 0.286 8 K C -0.170 176.343 176.600 -0.145 0.000 1.050 8 K CA -0.356 55.815 56.287 -0.194 0.000 0.956 8 K CB 0.381 32.809 32.500 -0.120 0.000 0.990 8 K HN 0.622 nan 8.250 nan 0.000 0.475 9 N N 4.182 122.812 118.700 -0.116 0.000 2.406 9 N HA -0.010 4.731 4.740 0.002 0.000 0.265 9 N C -0.127 175.413 175.510 0.050 0.000 1.203 9 N CA 0.173 53.311 53.050 0.148 0.000 0.945 9 N CB 0.674 39.277 38.487 0.193 0.000 1.165 9 N HN 0.447 nan 8.380 nan 0.000 0.485 10 K N 1.204 121.653 120.400 0.082 0.000 2.487 10 K HA -0.023 4.298 4.320 0.002 0.000 0.192 10 K C -0.265 176.357 176.600 0.037 0.000 1.027 10 K CA 0.096 56.407 56.287 0.040 0.000 1.054 10 K CB -0.031 32.495 32.500 0.044 0.000 0.824 10 K HN 0.540 nan 8.250 nan 0.000 0.510 11 D N 1.708 122.138 120.400 0.050 0.000 2.344 11 D HA 0.072 4.713 4.640 0.002 0.000 0.253 11 D C 1.193 177.512 176.300 0.031 0.000 1.255 11 D CA 0.145 54.166 54.000 0.034 0.000 0.894 11 D CB 1.120 41.938 40.800 0.030 0.000 1.067 11 D HN 0.063 nan 8.370 nan 0.000 0.492 12 K N 2.332 122.744 120.400 0.020 0.000 2.074 12 K HA -0.222 4.099 4.320 0.002 0.000 0.209 12 K C 2.047 178.660 176.600 0.022 0.000 1.048 12 K CA 2.181 58.477 56.287 0.016 0.000 0.926 12 K CB -1.285 31.222 32.500 0.011 0.000 0.713 12 K HN 0.622 nan 8.250 nan 0.000 0.444 13 S N 0.566 116.282 115.700 0.026 0.000 2.399 13 S HA -0.141 4.330 4.470 0.002 0.000 0.231 13 S C 2.080 176.711 174.600 0.052 0.000 1.022 13 S CA 1.795 60.013 58.200 0.031 0.000 0.983 13 S CB -0.322 62.893 63.200 0.026 0.000 0.803 13 S HN 0.915 nan 8.310 nan 0.000 0.480 14 S N -0.050 115.695 115.700 0.075 0.000 2.603 14 S HA 0.630 5.101 4.470 0.002 0.000 0.232 14 S C 1.608 176.297 174.600 0.149 0.000 1.016 14 S CA 0.065 58.353 58.200 0.147 0.000 0.976 14 S CB 0.150 63.457 63.200 0.179 0.000 0.921 14 S HN 0.630 nan 8.310 nan 0.000 0.516 15 A N 2.438 125.304 122.820 0.077 0.000 2.066 15 A HA 0.097 4.418 4.320 0.002 0.000 0.218 15 A C 2.086 179.677 177.584 0.013 0.000 1.157 15 A CA 1.331 53.395 52.037 0.045 0.000 0.670 15 A CB -0.492 18.509 19.000 0.001 0.000 0.804 15 A HN 0.566 nan 8.150 nan 0.000 0.453 16 K N -0.570 119.832 120.400 0.003 0.000 2.001 16 K HA -0.117 4.204 4.320 0.002 0.000 0.208 16 K C 1.659 178.219 176.600 -0.067 0.000 1.048 16 K CA 1.949 58.223 56.287 -0.021 0.000 0.932 16 K CB -0.289 32.198 32.500 -0.022 0.000 0.715 16 K HN 0.344 nan 8.250 nan 0.000 0.437 17 T N -0.452 114.004 114.554 -0.163 0.000 3.043 17 T HA -0.005 4.346 4.350 0.002 0.000 0.263 17 T C -0.283 174.070 174.700 -0.578 0.000 1.094 17 T CA 0.675 62.526 62.100 -0.415 0.000 1.127 17 T CB -0.010 68.480 68.868 -0.630 0.000 0.905 17 T HN 0.194 nan 8.240 nan 0.000 0.490 18 Y N 0.603 120.937 120.300 0.056 0.000 2.658 18 Y HA 0.343 4.893 4.550 0.000 0.000 0.362 18 Y C -2.237 173.681 175.900 0.030 0.000 1.017 18 Y CA -3.117 55.022 58.100 0.064 0.000 1.134 18 Y CB 0.898 39.395 38.460 0.063 0.000 1.144 18 Y HN 0.052 nan 8.280 nan 0.000 0.655 19 P HA -0.052 nan 4.420 nan 0.000 0.229 19 P C -0.732 176.261 177.300 -0.512 0.000 1.160 19 P CA 1.358 64.348 63.100 -0.183 0.000 0.777 19 P CB 0.336 31.963 31.700 -0.122 0.000 0.814 20 Y N -1.017 119.258 120.300 -0.041 0.000 2.597 20 Y HA 0.523 5.074 4.550 0.002 0.000 0.340 20 Y C -0.161 175.742 175.900 0.004 0.000 1.097 20 Y CA -1.328 56.678 58.100 -0.156 0.000 1.037 20 Y CB 1.400 39.626 38.460 -0.390 0.000 1.305 20 Y HN -0.249 nan 8.280 nan 0.000 0.463 21 F N -0.624 119.419 119.950 0.156 0.000 2.626 21 F HA 0.830 5.358 4.527 0.002 0.000 0.311 21 F C -1.869 174.015 175.800 0.140 0.000 1.088 21 F CA -1.496 56.562 58.000 0.097 0.000 0.949 21 F CB 1.108 40.140 39.000 0.054 0.000 1.322 21 F HN 0.315 nan 8.300 nan 0.000 0.461 22 V N 1.883 121.989 119.914 0.321 0.000 2.448 22 V HA 0.416 4.537 4.120 0.002 0.000 0.295 22 V C -1.114 175.152 176.094 0.287 0.000 1.025 22 V CA -0.360 62.080 62.300 0.232 0.000 0.859 22 V CB 1.295 33.197 31.823 0.132 0.000 0.988 22 V HN 0.923 nan 8.190 nan 0.000 0.431 23 D N 4.418 125.002 120.400 0.306 0.000 2.383 23 D HA 0.145 4.786 4.640 0.002 0.000 0.252 23 D C 0.696 176.993 176.300 -0.005 0.000 1.166 23 D CA 0.564 54.674 54.000 0.183 0.000 0.879 23 D CB 1.768 42.714 40.800 0.243 0.000 1.164 23 D HN 0.612 nan 8.370 nan 0.000 0.462 24 V N 1.412 121.294 119.914 -0.053 0.000 3.380 24 V HA 0.266 4.387 4.120 0.002 0.000 0.307 24 V C 0.562 176.528 176.094 -0.212 0.000 1.434 24 V CA -0.517 61.674 62.300 -0.180 0.000 1.075 24 V CB -0.696 31.123 31.823 -0.007 0.000 0.954 24 V HN 0.503 nan 8.190 nan 0.000 0.444 25 Q N 1.478 121.187 119.800 -0.152 0.000 2.327 25 Q HA 0.373 4.714 4.340 0.002 0.000 0.254 25 Q C 0.460 176.376 176.000 -0.140 0.000 0.952 25 Q CA 0.129 55.864 55.803 -0.112 0.000 0.884 25 Q CB 1.194 29.891 28.738 -0.068 0.000 1.224 25 Q HN 0.631 nan 8.270 nan 0.000 0.422 26 S N 2.481 118.126 115.700 -0.093 0.000 2.549 26 S HA -0.034 4.437 4.470 0.002 0.000 0.286 26 S C 0.342 174.910 174.600 -0.053 0.000 1.314 26 S CA -0.426 57.731 58.200 -0.072 0.000 1.062 26 S CB 0.384 63.565 63.200 -0.031 0.000 0.865 26 S HN 0.729 nan 8.310 nan 0.000 0.498 27 D N 3.679 124.053 120.400 -0.044 0.000 2.263 27 D HA -0.086 4.555 4.640 0.002 0.000 0.208 27 D C 1.639 177.934 176.300 -0.008 0.000 0.971 27 D CA 0.639 54.628 54.000 -0.019 0.000 0.867 27 D CB 0.014 40.811 40.800 -0.004 0.000 0.929 27 D HN 0.434 nan 8.370 nan 0.000 0.492 28 L N 0.153 121.373 121.223 -0.006 0.000 2.450 28 L HA -0.072 4.269 4.340 0.002 0.000 0.224 28 L C 1.765 178.632 176.870 -0.005 0.000 1.149 28 L CA 0.949 55.788 54.840 -0.001 0.000 0.816 28 L CB -0.749 41.311 42.059 0.002 0.000 0.932 28 L HN 0.125 nan 8.230 nan 0.000 0.449 29 L N -0.904 120.312 121.223 -0.011 0.000 3.014 29 L HA 0.137 4.478 4.340 0.002 0.000 0.263 29 L C 1.880 178.742 176.870 -0.014 0.000 1.207 29 L CA 0.275 55.107 54.840 -0.013 0.000 1.017 29 L CB -0.385 41.663 42.059 -0.018 0.000 1.360 29 L HN 0.170 nan 8.230 nan 0.000 0.560 30 D N 0.703 121.097 120.400 -0.009 0.000 2.357 30 D HA -0.206 4.435 4.640 0.002 0.000 0.216 30 D C 1.497 177.794 176.300 -0.006 0.000 0.973 30 D CA 1.510 55.507 54.000 -0.005 0.000 0.912 30 D CB -0.462 40.339 40.800 0.002 0.000 0.900 30 D HN 0.608 nan 8.370 nan 0.000 0.501 31 N N -0.199 118.496 118.700 -0.007 0.000 2.446 31 N HA 0.041 4.782 4.740 0.002 0.000 0.179 31 N C 0.809 176.312 175.510 -0.011 0.000 1.054 31 N CA -0.045 53.001 53.050 -0.007 0.000 0.905 31 N CB 0.045 38.528 38.487 -0.005 0.000 0.973 31 N HN 0.404 nan 8.380 nan 0.000 0.448 32 L N 2.208 123.422 121.223 -0.015 0.000 2.483 32 L HA 0.024 4.365 4.340 0.002 0.000 0.275 32 L C 1.661 178.517 176.870 -0.023 0.000 1.220 32 L CA -0.169 54.659 54.840 -0.020 0.000 0.833 32 L CB 0.374 42.419 42.059 -0.024 0.000 1.102 32 L HN 0.300 nan 8.230 nan 0.000 0.490 33 N N -0.609 118.076 118.700 -0.026 0.000 2.322 33 N HA -0.010 4.731 4.740 0.002 0.000 0.194 33 N C -0.163 175.322 175.510 -0.042 0.000 1.126 33 N CA -0.064 52.968 53.050 -0.030 0.000 0.845 33 N CB 0.161 38.632 38.487 -0.027 0.000 0.976 33 N HN 0.741 nan 8.380 nan 0.000 0.475 34 T N -2.007 112.520 114.554 -0.045 0.000 2.901 34 T HA 0.561 4.912 4.350 0.002 0.000 0.293 34 T C -0.716 173.948 174.700 -0.060 0.000 1.084 34 T CA -1.037 61.027 62.100 -0.059 0.000 1.008 34 T CB 2.626 71.459 68.868 -0.058 0.000 1.170 34 T HN -0.075 nan 8.240 nan 0.000 0.509 35 R N 0.743 121.197 120.500 -0.077 0.000 2.621 35 R HA 0.481 4.822 4.340 0.002 0.000 0.284 35 R C -1.376 174.878 176.300 -0.077 0.000 0.998 35 R CA -0.999 55.060 56.100 -0.069 0.000 0.895 35 R CB 1.915 32.173 30.300 -0.070 0.000 1.195 35 R HN 0.656 nan 8.270 nan 0.000 0.450 36 L N 3.813 125.001 121.223 -0.058 0.000 2.418 36 L HA 0.255 4.596 4.340 0.002 0.000 0.274 36 L C -0.232 176.619 176.870 -0.033 0.000 1.135 36 L CA 0.016 54.825 54.840 -0.052 0.000 0.870 36 L CB 0.782 42.818 42.059 -0.038 0.000 1.154 36 L HN 0.467 nan 8.230 nan 0.000 0.462 37 V N 3.492 123.377 119.914 -0.049 0.000 2.962 37 V HA 0.665 4.786 4.120 0.002 0.000 0.313 37 V C -0.427 175.672 176.094 0.009 0.000 1.099 37 V CA -0.850 61.458 62.300 0.013 0.000 0.971 37 V CB 2.113 33.913 31.823 -0.038 0.000 1.028 37 V HN 0.560 nan 8.190 nan 0.000 0.430 38 I N 3.434 124.058 120.570 0.090 0.000 2.436 38 I HA 0.528 4.699 4.170 0.002 0.000 0.289 38 I C -2.585 173.604 176.117 0.121 0.000 1.010 38 I CA -2.180 59.162 61.300 0.069 0.000 1.098 38 I CB 2.814 40.862 38.000 0.080 0.000 1.266 38 I HN 0.506 nan 8.210 nan 0.000 0.434 39 P HA 0.291 nan 4.420 nan 0.000 0.279 39 P C -0.902 176.504 177.300 0.175 0.000 1.239 39 P CA -0.226 62.963 63.100 0.147 0.000 0.789 39 P CB 0.796 32.489 31.700 -0.012 0.000 0.933 40 L N 1.553 122.872 121.223 0.160 0.000 2.343 40 L HA 0.608 4.949 4.340 0.002 0.000 0.275 40 L C 0.885 177.880 176.870 0.208 0.000 1.056 40 L CA -0.320 54.571 54.840 0.085 0.000 0.804 40 L CB 1.559 43.485 42.059 -0.222 0.000 1.203 40 L HN 0.334 nan 8.230 nan 0.000 0.440 41 T N 1.966 116.667 114.554 0.246 0.000 2.893 41 T HA 0.489 4.840 4.350 0.002 0.000 0.293 41 T C -2.689 172.205 174.700 0.324 0.000 1.027 41 T CA -1.732 60.499 62.100 0.218 0.000 0.988 41 T CB 2.122 71.034 68.868 0.074 0.000 1.043 41 T HN 0.207 nan 8.240 nan 0.000 0.461 42 P HA 0.243 nan 4.420 nan 0.000 0.268 42 P C 1.119 178.424 177.300 0.008 0.000 1.204 42 P CA -0.091 63.072 63.100 0.105 0.000 0.768 42 P CB 0.335 32.058 31.700 0.037 0.000 0.842 43 I N 2.036 122.570 120.570 -0.061 0.000 2.194 43 I HA -0.352 3.819 4.170 0.002 0.000 0.246 43 I C 2.609 178.705 176.117 -0.035 0.000 1.093 43 I CA 2.232 63.506 61.300 -0.044 0.000 1.355 43 I CB -1.176 36.789 38.000 -0.058 0.000 1.046 43 I HN 0.426 nan 8.210 nan 0.000 0.413 44 E N 1.683 121.852 120.200 -0.052 0.000 2.114 44 E HA -0.230 4.121 4.350 0.002 0.000 0.199 44 E C 1.936 178.521 176.600 -0.025 0.000 1.008 44 E CA 1.946 58.324 56.400 -0.037 0.000 0.810 44 E CB -1.134 28.540 29.700 -0.043 0.000 0.739 44 E HN 0.656 nan 8.360 nan 0.000 0.456 45 L N -0.381 120.828 121.223 -0.024 0.000 2.558 45 L HA 0.351 4.692 4.340 0.002 0.000 0.225 45 L C 1.818 178.675 176.870 -0.022 0.000 1.128 45 L CA 0.138 54.962 54.840 -0.026 0.000 0.868 45 L CB -1.028 41.007 42.059 -0.040 0.000 1.006 45 L HN 0.422 nan 8.230 nan 0.000 0.454 46 L N -0.051 121.164 121.223 -0.014 0.000 2.477 46 L HA 0.372 4.713 4.340 0.002 0.000 0.272 46 L C 1.245 178.112 176.870 -0.005 0.000 1.157 46 L CA 1.060 55.897 54.840 -0.005 0.000 0.889 46 L CB -1.053 41.006 42.059 -0.000 0.000 1.158 46 L HN 0.378 nan 8.230 nan 0.000 0.473 47 D N 1.631 122.030 120.400 -0.001 0.000 2.323 47 D HA 0.486 5.127 4.640 0.002 0.000 0.209 47 D C 0.834 177.135 176.300 0.003 0.000 0.973 47 D CA 1.586 55.586 54.000 0.000 0.000 0.874 47 D CB -0.005 40.796 40.800 0.002 0.000 0.930 47 D HN 1.499 nan 8.370 nan 0.000 0.521 48 K N -1.377 119.026 120.400 0.005 0.000 2.578 48 K HA 0.708 5.029 4.320 0.002 0.000 0.269 48 K C -0.159 176.445 176.600 0.007 0.000 0.941 48 K CA -0.094 56.197 56.287 0.006 0.000 0.847 48 K CB 0.156 32.662 32.500 0.010 0.000 1.397 48 K HN 0.894 nan 8.250 nan 0.000 0.422 49 K N 0.331 120.733 120.400 0.004 0.000 2.489 49 K HA 0.667 4.988 4.320 0.002 0.000 0.278 49 K C 0.538 177.140 176.600 0.004 0.000 1.000 49 K CA 0.437 56.724 56.287 -0.000 0.000 1.012 49 K CB 0.372 32.868 32.500 -0.006 0.000 0.903 49 K HN 2.078 nan 8.250 nan 0.000 0.485 50 A N 3.486 126.306 122.820 0.001 0.000 2.330 50 A HA 0.798 5.119 4.320 0.002 0.000 0.329 50 A C -2.407 175.170 177.584 -0.011 0.000 1.135 50 A CA -1.709 50.334 52.037 0.011 0.000 0.817 50 A CB 0.499 19.513 19.000 0.024 0.000 1.269 50 A HN 0.693 nan 8.150 nan 0.000 0.469 51 P HA 0.048 nan 4.420 nan 0.000 0.261 51 P C 0.664 177.887 177.300 -0.128 0.000 1.173 51 P CA 0.392 63.468 63.100 -0.039 0.000 0.760 51 P CB 0.846 32.578 31.700 0.055 0.000 0.783 52 S N 1.875 117.425 115.700 -0.251 0.000 2.501 52 S HA -0.071 4.400 4.470 0.002 0.000 0.220 52 S C 1.257 175.642 174.600 -0.358 0.000 0.997 52 S CA 0.479 58.516 58.200 -0.273 0.000 0.919 52 S CB -0.630 62.406 63.200 -0.274 0.000 0.778 52 S HN 0.515 nan 8.310 nan 0.000 0.523 53 H N -0.183 118.647 119.070 -0.400 0.000 2.495 53 H HA 0.133 4.690 4.556 0.002 0.000 0.287 53 H C 1.724 176.653 175.328 -0.666 0.000 1.033 53 H CA 1.156 56.767 56.048 -0.729 0.000 1.307 53 H CB 0.166 29.073 29.762 -1.426 0.000 1.401 53 H HN 0.278 nan 8.280 nan 0.000 0.555 54 L N -0.829 120.222 121.223 -0.287 0.000 2.357 54 L HA 0.200 4.541 4.340 0.002 0.000 0.211 54 L C 0.083 176.976 176.870 0.038 0.000 1.075 54 L CA 0.746 55.606 54.840 0.033 0.000 0.830 54 L CB 0.773 42.952 42.059 0.200 0.000 0.996 54 L HN 0.121 nan 8.230 nan 0.000 0.467 55 C N 1.784 121.076 119.300 -0.014 0.000 2.647 55 C HA 0.468 4.930 4.460 0.002 0.000 0.273 55 C C -2.338 172.637 174.990 -0.024 0.000 1.088 55 C CA -1.577 57.442 59.018 0.003 0.000 1.529 55 C CB -0.027 27.723 27.740 0.016 0.000 1.810 55 C HN 0.211 nan 8.230 nan 0.000 0.422 56 P HA 0.129 nan 4.420 nan 0.000 0.266 56 P C 0.167 177.431 177.300 -0.060 0.000 1.195 56 P CA 0.693 63.777 63.100 -0.027 0.000 0.768 56 P CB 0.498 32.192 31.700 -0.009 0.000 0.838 57 T N 3.832 118.349 114.554 -0.062 0.000 2.856 57 T HA 0.415 4.766 4.350 0.002 0.000 0.292 57 T C 0.154 174.727 174.700 -0.211 0.000 0.980 57 T CA -0.053 61.965 62.100 -0.137 0.000 1.091 57 T CB 0.172 68.968 68.868 -0.119 0.000 0.936 57 T HN 0.131 nan 8.240 nan 0.000 0.503 58 I N 4.079 124.446 120.570 -0.339 0.000 2.411 58 I HA 0.243 4.414 4.170 0.002 0.000 0.284 58 I C -0.226 175.698 176.117 -0.322 0.000 1.012 58 I CA -0.767 60.298 61.300 -0.392 0.000 1.119 58 I CB 1.163 38.929 38.000 -0.390 0.000 1.261 58 I HN 0.625 nan 8.210 nan 0.000 0.448 59 H N 7.608 126.722 119.070 0.073 0.000 2.581 59 H HA 0.620 5.177 4.556 0.002 0.000 0.308 59 H C -0.001 175.394 175.328 0.112 0.000 1.040 59 H CA -0.201 55.887 56.048 0.066 0.000 1.231 59 H CB 2.204 31.998 29.762 0.055 0.000 1.396 59 H HN 0.587 nan 8.280 nan 0.000 0.467 60 I N -1.657 119.015 120.570 0.171 0.000 3.279 60 I HA 0.342 4.514 4.170 0.002 0.000 0.315 60 I C 0.234 176.401 176.117 0.084 0.000 1.187 60 I CA -0.975 60.404 61.300 0.132 0.000 0.953 60 I CB 1.953 40.007 38.000 0.091 0.000 1.279 60 I HN 0.037 nan 8.210 nan 0.000 0.465 61 D N 1.179 121.610 120.400 0.052 0.000 2.158 61 D HA -0.162 4.479 4.640 0.002 0.000 0.197 61 D C 1.570 177.893 176.300 0.037 0.000 0.995 61 D CA 1.823 55.842 54.000 0.033 0.000 0.846 61 D CB -0.003 40.807 40.800 0.017 0.000 0.941 61 D HN 0.578 nan 8.370 nan 0.000 0.456 62 E N -0.372 119.846 120.200 0.030 0.000 2.347 62 E HA 0.252 4.603 4.350 0.002 0.000 0.196 62 E C 1.136 177.852 176.600 0.194 0.000 1.008 62 E CA 0.720 57.156 56.400 0.060 0.000 0.852 62 E CB 0.231 29.772 29.700 -0.264 0.000 0.783 62 E HN 0.312 nan 8.360 nan 0.000 0.505 63 G N -0.622 108.235 108.800 0.095 0.000 2.302 63 G HA2 -0.041 3.920 3.960 0.002 0.000 0.264 63 G HA3 -0.041 3.920 3.960 0.002 0.000 0.264 63 G C -1.806 172.813 174.900 -0.469 0.000 1.335 63 G CA -0.758 44.198 45.100 -0.240 0.000 0.982 63 G HN -0.032 nan 8.290 nan 0.000 0.473 64 D N 0.662 120.583 120.400 -0.799 0.000 2.440 64 D HA 0.629 5.270 4.640 0.002 0.000 0.239 64 D C -1.057 174.796 176.300 -0.744 0.000 1.084 64 D CA 0.208 53.891 54.000 -0.529 0.000 0.843 64 D CB 1.363 42.095 40.800 -0.113 0.000 1.097 64 D HN 0.161 nan 8.370 nan 0.000 0.531 65 F N 0.836 120.672 119.950 -0.189 0.000 2.620 65 F HA 0.523 5.050 4.527 0.001 0.000 0.320 65 F C 0.001 175.698 175.800 -0.172 0.000 1.069 65 F CA -1.113 56.805 58.000 -0.135 0.000 0.953 65 F CB 1.429 40.367 39.000 -0.103 0.000 1.322 65 F HN 0.070 nan 8.300 nan 0.000 0.479 66 I N 1.911 122.560 120.570 0.131 0.000 2.404 66 I HA 0.353 4.524 4.170 0.002 0.000 0.293 66 I C -0.594 175.563 176.117 0.066 0.000 0.992 66 I CA -0.359 60.969 61.300 0.047 0.000 1.149 66 I CB 1.479 39.502 38.000 0.039 0.000 1.315 66 I HN 0.419 nan 8.210 nan 0.000 0.446 67 M N 7.350 126.959 119.600 0.016 0.000 2.143 67 M HA 0.268 4.749 4.480 0.002 0.000 0.348 67 M C -0.475 175.860 176.300 0.059 0.000 1.375 67 M CA -0.170 55.147 55.300 0.028 0.000 1.124 67 M CB 0.328 32.924 32.600 -0.006 0.000 1.669 67 M HN 0.341 nan 8.290 nan 0.000 0.469 68 L N 4.476 125.752 121.223 0.089 0.000 2.423 68 L HA 0.110 4.451 4.340 0.002 0.000 0.249 68 L C 1.334 178.248 176.870 0.073 0.000 1.276 68 L CA -0.239 54.658 54.840 0.096 0.000 1.199 68 L CB -0.466 41.679 42.059 0.144 0.000 1.407 68 L HN 0.790 nan 8.230 nan 0.000 0.410 69 T N -0.452 114.146 114.554 0.073 0.000 2.721 69 T HA -0.240 4.111 4.350 0.002 0.000 0.268 69 T C 1.936 176.674 174.700 0.064 0.000 1.038 69 T CA 1.707 63.851 62.100 0.074 0.000 1.145 69 T CB -0.099 68.826 68.868 0.097 0.000 0.858 69 T HN 0.640 nan 8.240 nan 0.000 0.459 70 Q N 1.174 121.016 119.800 0.070 0.000 2.437 70 Q HA -0.062 4.279 4.340 0.002 0.000 0.210 70 Q C 1.097 177.113 176.000 0.026 0.000 0.972 70 Q CA 1.192 57.029 55.803 0.055 0.000 0.903 70 Q CB -0.260 28.519 28.738 0.067 0.000 0.967 70 Q HN 0.530 nan 8.270 nan 0.000 0.486 71 Q N 0.996 120.805 119.800 0.014 0.000 2.189 71 Q HA 0.294 4.635 4.340 0.002 0.000 0.221 71 Q C 0.210 176.171 176.000 -0.065 0.000 0.848 71 Q CA -0.403 55.380 55.803 -0.035 0.000 1.007 71 Q CB 0.528 29.233 28.738 -0.055 0.000 1.116 71 Q HN 0.498 nan 8.270 nan 0.000 0.481 72 M N -0.565 119.017 119.600 -0.031 0.000 2.248 72 M HA 0.279 4.760 4.480 0.002 0.000 0.337 72 M C -0.286 175.974 176.300 -0.067 0.000 1.121 72 M CA 0.867 56.144 55.300 -0.039 0.000 1.155 72 M CB 1.020 33.618 32.600 -0.004 0.000 1.514 72 M HN -0.054 nan 8.290 nan 0.000 0.452 73 T N 1.442 115.941 114.554 -0.092 0.000 2.886 73 T HA 0.306 4.657 4.350 0.002 0.000 0.330 73 T C -1.297 173.331 174.700 -0.120 0.000 1.488 73 T CA -0.485 61.551 62.100 -0.108 0.000 1.054 73 T CB 1.645 70.430 68.868 -0.138 0.000 1.348 73 T HN 0.970 nan 8.240 nan 0.000 0.489 74 S N 2.260 117.897 115.700 -0.105 0.000 2.523 74 S HA 0.650 5.121 4.470 0.002 0.000 0.275 74 S C 0.055 174.573 174.600 -0.136 0.000 1.281 74 S CA -0.047 58.090 58.200 -0.105 0.000 1.050 74 S CB -0.233 62.922 63.200 -0.076 0.000 0.937 74 S HN 1.251 nan 8.310 nan 0.000 0.492 75 V N 2.081 121.899 119.914 -0.160 0.000 3.001 75 V HA 0.788 4.909 4.120 0.002 0.000 0.314 75 V C -3.029 172.980 176.094 -0.142 0.000 1.099 75 V CA -2.944 59.245 62.300 -0.185 0.000 0.989 75 V CB 1.193 32.835 31.823 -0.303 0.000 1.040 75 V HN 0.672 nan 8.190 nan 0.000 0.434 76 P HA 0.134 nan 4.420 nan 0.000 0.265 76 P C 0.842 178.084 177.300 -0.096 0.000 1.193 76 P CA 0.223 63.268 63.100 -0.091 0.000 0.765 76 P CB 1.140 32.794 31.700 -0.077 0.000 0.823 77 V N 4.299 124.166 119.914 -0.078 0.000 2.688 77 V HA -0.267 3.854 4.120 0.002 0.000 0.256 77 V C 2.316 178.367 176.094 -0.073 0.000 1.084 77 V CA 1.864 64.116 62.300 -0.080 0.000 1.103 77 V CB -0.910 30.880 31.823 -0.055 0.000 0.688 77 V HN 0.651 nan 8.190 nan 0.000 0.480 78 K N 0.756 121.123 120.400 -0.055 0.000 2.077 78 K HA -0.248 4.073 4.320 0.002 0.000 0.213 78 K C 1.784 178.364 176.600 -0.033 0.000 1.051 78 K CA 2.654 58.918 56.287 -0.038 0.000 0.929 78 K CB -0.432 32.047 32.500 -0.036 0.000 0.715 78 K HN 0.750 nan 8.250 nan 0.000 0.451 79 I N -0.924 119.619 120.570 -0.046 0.000 3.564 79 I HA 0.045 4.217 4.170 0.002 0.000 0.294 79 I C 0.193 176.337 176.117 0.045 0.000 1.289 79 I CA 0.091 61.391 61.300 -0.000 0.000 1.325 79 I CB -0.040 37.947 38.000 -0.023 0.000 1.039 79 I HN -0.032 nan 8.210 nan 0.000 0.474 80 L N 2.480 123.648 121.223 -0.090 0.000 2.583 80 L HA 0.226 4.567 4.340 0.002 0.000 0.239 80 L C 1.292 178.136 176.870 -0.044 0.000 1.347 80 L CA -0.142 54.490 54.840 -0.346 0.000 1.246 80 L CB -0.300 41.268 42.059 -0.819 0.000 1.496 80 L HN 0.377 nan 8.230 nan 0.000 0.413 81 S N -1.459 114.290 115.700 0.081 0.000 2.503 81 S HA 0.007 4.478 4.470 0.002 0.000 0.215 81 S C 0.765 175.451 174.600 0.144 0.000 1.003 81 S CA -0.214 58.048 58.200 0.103 0.000 0.910 81 S CB 0.301 63.540 63.200 0.064 0.000 0.790 81 S HN 0.554 nan 8.310 nan 0.000 0.514 82 E N 2.844 123.163 120.200 0.198 0.000 3.108 82 E HA 0.319 4.670 4.350 0.002 0.000 0.228 82 E C -2.918 173.746 176.600 0.107 0.000 1.176 82 E CA -2.491 53.988 56.400 0.131 0.000 0.881 82 E CB 1.214 30.957 29.700 0.071 0.000 1.354 82 E HN 0.273 nan 8.360 nan 0.000 0.400 83 P HA -0.004 nan 4.420 nan 0.000 0.275 83 P C 0.474 177.673 177.300 -0.168 0.000 1.227 83 P CA -0.036 62.878 63.100 -0.309 0.000 0.781 83 P CB 1.747 33.256 31.700 -0.319 0.000 0.906 84 V N -1.158 118.641 119.914 -0.192 0.000 3.426 84 V HA 0.437 4.558 4.120 0.002 0.000 0.271 84 V C 0.238 176.266 176.094 -0.110 0.000 1.530 84 V CA 0.225 62.471 62.300 -0.091 0.000 1.021 84 V CB 0.101 31.924 31.823 -0.000 0.000 0.824 84 V HN 0.494 nan 8.190 nan 0.000 0.432 85 N N -0.127 118.474 118.700 -0.165 0.000 3.308 85 N HA 0.406 5.147 4.740 0.002 0.000 0.276 85 N C -2.090 173.343 175.510 -0.127 0.000 1.533 85 N CA -0.202 52.773 53.050 -0.125 0.000 0.878 85 N CB 2.041 40.450 38.487 -0.131 0.000 1.566 85 N HN 0.342 nan 8.380 nan 0.000 0.546 86 E N 1.061 121.228 120.200 -0.056 0.000 2.335 86 E HA 0.310 4.661 4.350 0.002 0.000 0.280 86 E C -1.040 175.603 176.600 0.071 0.000 0.918 86 E CA -0.188 56.213 56.400 0.001 0.000 0.765 86 E CB 1.106 30.815 29.700 0.015 0.000 1.218 86 E HN 0.560 nan 8.360 nan 0.000 0.425 87 L N 3.335 124.644 121.223 0.143 0.000 3.141 87 L HA 0.141 4.482 4.340 0.002 0.000 0.267 87 L C 1.572 178.523 176.870 0.135 0.000 1.281 87 L CA 0.032 55.001 54.840 0.216 0.000 1.037 87 L CB 0.186 42.349 42.059 0.174 0.000 1.407 87 L HN 0.446 nan 8.230 nan 0.000 0.566 88 S N -1.962 113.761 115.700 0.039 0.000 2.447 88 S HA -0.156 4.315 4.470 0.002 0.000 0.233 88 S C 1.970 176.420 174.600 -0.250 0.000 1.006 88 S CA 1.263 59.355 58.200 -0.179 0.000 0.957 88 S CB -0.588 62.622 63.200 0.017 0.000 0.773 88 S HN 0.583 nan 8.310 nan 0.000 0.507 89 T N -1.629 112.821 114.554 -0.173 0.000 3.007 89 T HA 0.090 4.441 4.350 0.002 0.000 0.270 89 T C 0.893 175.355 174.700 -0.396 0.000 1.107 89 T CA 0.489 62.416 62.100 -0.289 0.000 1.118 89 T CB -0.739 67.911 68.868 -0.364 0.000 0.889 89 T HN 0.427 nan 8.240 nan 0.000 0.506 90 F N 0.747 120.567 119.950 -0.217 0.000 2.693 90 F HA 0.477 5.005 4.527 0.003 0.000 0.303 90 F C 2.248 177.875 175.800 -0.287 0.000 1.097 90 F CA -1.151 56.737 58.000 -0.187 0.000 1.330 90 F CB -0.193 38.735 39.000 -0.121 0.000 1.067 90 F HN 0.011 nan 8.300 nan 0.000 0.565 91 R N 0.877 121.158 120.500 -0.366 0.000 2.112 91 R HA -0.225 4.116 4.340 0.002 0.000 0.242 91 R C 1.815 178.029 176.300 -0.143 0.000 1.137 91 R CA 2.170 57.954 56.100 -0.527 0.000 0.944 91 R CB -0.258 29.701 30.300 -0.569 0.000 0.857 91 R HN 0.207 nan 8.270 nan 0.000 0.435 92 N N 0.693 119.343 118.700 -0.084 0.000 2.104 92 N HA -0.169 4.572 4.740 0.002 0.000 0.190 92 N C 1.601 177.131 175.510 0.033 0.000 1.024 92 N CA 1.715 54.758 53.050 -0.010 0.000 0.853 92 N CB -0.333 38.144 38.487 -0.018 0.000 1.008 92 N HN 0.353 nan 8.380 nan 0.000 0.424 93 E N 0.530 120.760 120.200 0.050 0.000 2.106 93 E HA 0.001 4.352 4.350 0.002 0.000 0.192 93 E C 2.041 178.698 176.600 0.095 0.000 0.984 93 E CA 0.530 56.983 56.400 0.088 0.000 0.806 93 E CB -0.146 29.643 29.700 0.149 0.000 0.750 93 E HN 0.395 nan 8.360 nan 0.000 0.458 94 I N 0.313 120.945 120.570 0.104 0.000 2.233 94 I HA -0.197 3.974 4.170 0.002 0.000 0.243 94 I C 1.695 177.903 176.117 0.151 0.000 1.093 94 I CA 0.504 61.885 61.300 0.135 0.000 1.380 94 I CB -0.173 37.947 38.000 0.200 0.000 1.067 94 I HN 0.113 nan 8.210 nan 0.000 0.413 95 I N 1.341 122.003 120.570 0.153 0.000 2.264 95 I HA -0.256 3.915 4.170 0.002 0.000 0.248 95 I C 2.813 179.000 176.117 0.117 0.000 1.111 95 I CA 1.647 63.034 61.300 0.144 0.000 1.382 95 I CB -1.766 36.316 38.000 0.137 0.000 1.060 95 I HN 0.170 nan 8.210 nan 0.000 0.418 96 A N 0.689 123.570 122.820 0.103 0.000 1.969 96 A HA -0.023 4.298 4.320 0.002 0.000 0.218 96 A C 2.565 180.234 177.584 0.142 0.000 1.169 96 A CA 1.671 53.773 52.037 0.107 0.000 0.635 96 A CB -0.669 18.381 19.000 0.083 0.000 0.810 96 A HN 0.401 nan 8.150 nan 0.000 0.445 97 A N 0.105 123.001 122.820 0.127 0.000 1.898 97 A HA -0.063 4.258 4.320 0.002 0.000 0.216 97 A C 2.092 179.790 177.584 0.189 0.000 1.181 97 A CA 1.467 53.591 52.037 0.146 0.000 0.620 97 A CB -0.579 18.480 19.000 0.098 0.000 0.819 97 A HN 0.487 nan 8.150 nan 0.000 0.442 98 I N -0.061 120.598 120.570 0.148 0.000 2.179 98 I HA -0.253 3.918 4.170 0.002 0.000 0.242 98 I C 1.907 178.099 176.117 0.124 0.000 1.088 98 I CA 1.517 62.894 61.300 0.127 0.000 1.357 98 I CB -0.517 37.547 38.000 0.107 0.000 1.051 98 I HN 0.226 nan 8.210 nan 0.000 0.409 99 D N 0.653 121.129 120.400 0.127 0.000 2.133 99 D HA -0.245 4.396 4.640 0.002 0.000 0.195 99 D C 1.932 178.307 176.300 0.124 0.000 0.997 99 D CA 1.392 55.455 54.000 0.106 0.000 0.840 99 D CB -0.420 40.440 40.800 0.101 0.000 0.947 99 D HN 0.279 nan 8.370 nan 0.000 0.452 100 F N 0.762 120.731 119.950 0.032 0.000 2.216 100 F HA -0.130 4.398 4.527 0.001 0.000 0.300 100 F C 2.001 177.820 175.800 0.032 0.000 1.085 100 F CA 0.646 58.663 58.000 0.029 0.000 1.326 100 F CB -0.070 38.963 39.000 0.054 0.000 1.027 100 F HN -0.070 nan 8.300 nan 0.000 0.497 101 L N -0.107 121.199 121.223 0.139 0.000 2.109 101 L HA -0.056 4.285 4.340 0.002 0.000 0.207 101 L C 1.733 178.583 176.870 -0.035 0.000 1.086 101 L CA 1.820 56.692 54.840 0.055 0.000 0.760 101 L CB -0.520 41.599 42.059 0.099 0.000 0.910 101 L HN 0.218 nan 8.230 nan 0.000 0.437 102 I N -1.688 118.872 120.570 -0.018 0.000 3.098 102 I HA -0.084 4.087 4.170 0.002 0.000 0.241 102 I C 1.926 178.012 176.117 -0.052 0.000 1.081 102 I CA 1.037 62.321 61.300 -0.027 0.000 1.487 102 I CB -0.463 37.537 38.000 0.001 0.000 1.366 102 I HN 0.187 nan 8.210 nan 0.000 0.463 103 T N -1.119 113.412 114.554 -0.037 0.000 3.160 103 T HA 0.204 4.555 4.350 0.002 0.000 0.257 103 T C 1.552 176.201 174.700 -0.086 0.000 1.147 103 T CA 0.617 62.691 62.100 -0.044 0.000 1.064 103 T CB 0.080 68.940 68.868 -0.013 0.000 0.949 103 T HN 0.651 nan 8.240 nan 0.000 0.526 104 G N 0.992 109.691 108.800 -0.168 0.000 2.363 104 G HA2 -0.193 3.768 3.960 0.002 0.000 0.238 104 G HA3 -0.193 3.768 3.960 0.002 0.000 0.238 104 G C 0.466 175.189 174.900 -0.295 0.000 1.062 104 G CA 0.167 45.097 45.100 -0.283 0.000 0.629 104 G HN 1.120 nan 8.290 nan 0.000 0.514 105 I N 0.000 120.513 120.570 -0.095 0.000 2.984 105 I HA 0.000 4.171 4.170 0.002 0.000 0.288 105 I CA 0.000 61.305 61.300 0.008 0.000 1.566 105 I CB 0.000 38.002 38.000 0.003 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494