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 1we3_1_P DATA FIRST_RESID 7 DATA SEQUENCE VIKPLGDRVV VKRIEEEPKT KGGIVLPDTA KEKPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.054 176.094 -0.067 0.000 1.182 7 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 7 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 8 I N 1.995 122.503 120.570 -0.102 0.000 2.315 8 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 8 I C 0.099 176.164 176.117 -0.088 0.000 1.006 8 I CA -0.068 61.167 61.300 -0.108 0.000 1.265 8 I CB 1.064 38.957 38.000 -0.178 0.000 1.387 8 I HN 0.471 nan 8.210 nan 0.000 0.475 9 K N 7.700 128.062 120.400 -0.064 0.000 2.473 9 K HA 0.405 4.725 4.320 -0.000 0.000 0.246 9 K C -2.315 174.256 176.600 -0.049 0.000 1.011 9 K CA -1.524 54.731 56.287 -0.053 0.000 0.984 9 K CB 0.945 33.422 32.500 -0.039 0.000 1.250 9 K HN 0.394 nan 8.250 nan 0.000 0.454 10 P HA 0.157 nan 4.420 nan 0.000 0.272 10 P C -0.307 176.970 177.300 -0.038 0.000 1.240 10 P CA -0.297 62.773 63.100 -0.049 0.000 0.791 10 P CB 1.169 32.833 31.700 -0.060 0.000 0.978 11 L N -0.451 120.753 121.223 -0.032 0.000 2.535 11 L HA 0.481 4.821 4.340 -0.000 0.000 0.259 11 L C 1.920 178.776 176.870 -0.024 0.000 1.263 11 L CA -0.483 54.342 54.840 -0.025 0.000 1.282 11 L CB -0.250 41.797 42.059 -0.020 0.000 1.901 11 L HN 0.633 nan 8.230 nan 0.000 0.572 12 G N 1.202 109.991 108.800 -0.018 0.000 2.699 12 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.408 12 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.408 12 G C 0.277 175.166 174.900 -0.019 0.000 1.112 12 G CA 1.159 46.250 45.100 -0.016 0.000 0.885 12 G HN 0.907 nan 8.290 nan 0.000 0.690 13 D N 0.128 120.516 120.400 -0.021 0.000 2.501 13 D HA 0.274 4.914 4.640 -0.000 0.000 0.226 13 D C 0.836 177.116 176.300 -0.034 0.000 1.198 13 D CA -0.397 53.588 54.000 -0.024 0.000 0.830 13 D CB -0.130 40.659 40.800 -0.019 0.000 1.014 13 D HN 0.464 nan 8.370 nan 0.000 0.496 14 R N 0.277 120.755 120.500 -0.037 0.000 2.522 14 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 14 R C -0.002 176.261 176.300 -0.062 0.000 1.032 14 R CA -0.040 56.030 56.100 -0.050 0.000 1.049 14 R CB 0.978 31.251 30.300 -0.045 0.000 0.956 14 R HN -0.016 nan 8.270 nan 0.000 0.422 15 V N 2.153 122.018 119.914 -0.081 0.000 3.096 15 V HA 0.520 4.640 4.120 -0.000 0.000 0.319 15 V C -0.334 175.693 176.094 -0.111 0.000 1.103 15 V CA -0.981 61.263 62.300 -0.093 0.000 1.016 15 V CB 2.181 33.941 31.823 -0.104 0.000 1.090 15 V HN 0.366 nan 8.190 nan 0.000 0.449 16 V N 1.843 121.689 119.914 -0.114 0.000 2.398 16 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 16 V C -0.345 175.689 176.094 -0.099 0.000 1.014 16 V CA -0.258 61.970 62.300 -0.121 0.000 0.838 16 V CB 1.600 33.323 31.823 -0.166 0.000 1.018 16 V HN 0.654 nan 8.190 nan 0.000 0.432 17 V N 4.108 123.967 119.914 -0.091 0.000 2.834 17 V HA 0.627 4.747 4.120 -0.000 0.000 0.313 17 V C -0.091 176.065 176.094 0.104 0.000 1.060 17 V CA -0.954 61.317 62.300 -0.049 0.000 0.989 17 V CB 2.147 33.848 31.823 -0.203 0.000 1.041 17 V HN 0.697 nan 8.190 nan 0.000 0.459 18 K N 3.111 123.596 120.400 0.143 0.000 2.527 18 K HA 0.416 4.736 4.320 -0.000 0.000 0.240 18 K C -0.056 176.611 176.600 0.111 0.000 0.989 18 K CA -0.455 55.943 56.287 0.185 0.000 0.985 18 K CB 0.325 32.978 32.500 0.256 0.000 1.221 18 K HN 0.590 nan 8.250 nan 0.000 0.458 19 R N 2.676 123.243 120.500 0.112 0.000 2.545 19 R HA -0.025 4.315 4.340 -0.000 0.000 0.269 19 R C 0.027 176.373 176.300 0.076 0.000 0.970 19 R CA 0.803 56.980 56.100 0.129 0.000 1.096 19 R CB 0.099 30.464 30.300 0.109 0.000 0.889 19 R HN 0.538 nan 8.270 nan 0.000 0.422 20 I N 2.397 123.010 120.570 0.072 0.000 2.378 20 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 20 I C 0.326 176.455 176.117 0.021 0.000 0.992 20 I CA -0.658 60.666 61.300 0.041 0.000 1.154 20 I CB 1.869 39.895 38.000 0.043 0.000 1.315 20 I HN 0.567 nan 8.210 nan 0.000 0.448 21 E N 4.190 124.397 120.200 0.012 0.000 2.565 21 E HA 0.018 4.368 4.350 -0.000 0.000 0.212 21 E C -0.159 176.441 176.600 -0.001 0.000 1.341 21 E CA -0.127 56.275 56.400 0.003 0.000 1.236 21 E CB -0.984 28.716 29.700 -0.000 0.000 1.246 21 E HN 0.542 nan 8.360 nan 0.000 0.446 22 E N 0.112 120.310 120.200 -0.003 0.000 7.515 22 E HA -0.293 4.057 4.350 -0.000 0.000 0.161 22 E C -0.511 176.086 176.600 -0.004 0.000 1.490 22 E CA 1.512 57.908 56.400 -0.007 0.000 2.612 22 E CB -0.250 29.443 29.700 -0.012 0.000 1.681 22 E HN 0.487 nan 8.360 nan 0.000 0.403 23 E N 1.135 121.332 120.200 -0.005 0.000 2.214 23 E HA 0.202 4.552 4.350 -0.000 0.000 0.274 23 E C -1.598 175.000 176.600 -0.004 0.000 0.977 23 E CA -1.442 54.956 56.400 -0.003 0.000 0.827 23 E CB 0.791 30.489 29.700 -0.003 0.000 1.130 23 E HN 0.386 nan 8.360 nan 0.000 0.394 24 P HA -0.191 nan 4.420 nan 0.000 0.215 24 P C -0.187 177.111 177.300 -0.003 0.000 1.157 24 P CA 1.491 64.589 63.100 -0.003 0.000 0.868 24 P CB 0.399 32.098 31.700 -0.002 0.000 0.788 25 K N -0.658 119.740 120.400 -0.003 0.000 2.416 25 K HA 0.407 4.727 4.320 -0.000 0.000 0.244 25 K C 1.008 177.606 176.600 -0.004 0.000 1.044 25 K CA -0.455 55.830 56.287 -0.003 0.000 0.972 25 K CB 0.598 33.097 32.500 -0.002 0.000 1.286 25 K HN 0.107 nan 8.250 nan 0.000 0.500 26 T N -2.723 111.829 114.554 -0.004 0.000 2.735 26 T HA 0.185 4.535 4.350 -0.000 0.000 0.262 26 T C 0.904 175.602 174.700 -0.003 0.000 0.955 26 T CA -0.709 61.389 62.100 -0.004 0.000 1.022 26 T CB 0.540 69.405 68.868 -0.005 0.000 1.455 26 T HN 0.643 nan 8.240 nan 0.000 0.583 27 K N -0.445 119.953 120.400 -0.004 0.000 2.432 27 K HA 0.231 4.551 4.320 -0.000 0.000 0.196 27 K C 1.717 178.316 176.600 -0.002 0.000 1.038 27 K CA 0.796 57.082 56.287 -0.003 0.000 0.986 27 K CB -0.340 32.158 32.500 -0.003 0.000 0.782 27 K HN 0.608 nan 8.250 nan 0.000 0.485 28 G N 0.318 109.116 108.800 -0.003 0.000 3.020 28 G HA2 0.265 4.225 3.960 -0.000 0.000 0.217 28 G HA3 0.265 4.225 3.960 -0.000 0.000 0.217 28 G C 0.918 175.817 174.900 -0.002 0.000 1.144 28 G CA 0.072 45.170 45.100 -0.002 0.000 0.760 28 G HN 0.482 nan 8.290 nan 0.000 0.548 29 G N 0.312 109.111 108.800 -0.002 0.000 2.195 29 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 29 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 29 G C 0.499 175.398 174.900 -0.002 0.000 0.984 29 G CA -0.002 45.097 45.100 -0.002 0.000 0.633 29 G HN 0.452 nan 8.290 nan 0.000 0.525 30 I N 2.541 123.110 120.570 -0.002 0.000 2.725 30 I HA 0.091 4.261 4.170 -0.000 0.000 0.296 30 I C 1.144 177.259 176.117 -0.003 0.000 1.155 30 I CA -0.125 61.174 61.300 -0.003 0.000 1.450 30 I CB 0.265 38.264 38.000 -0.003 0.000 1.478 30 I HN -0.046 nan 8.210 nan 0.000 0.642 31 V N 8.006 127.919 119.914 -0.003 0.000 2.506 31 V HA -0.100 4.020 4.120 -0.000 0.000 0.296 31 V C 0.678 176.770 176.094 -0.003 0.000 1.004 31 V CA 0.411 62.710 62.300 -0.003 0.000 1.150 31 V CB -0.216 31.606 31.823 -0.002 0.000 0.911 31 V HN 0.452 nan 8.190 nan 0.000 0.476 32 L N 8.572 129.793 121.223 -0.004 0.000 2.350 32 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 32 L C -1.661 175.207 176.870 -0.004 0.000 1.099 32 L CA -1.612 53.225 54.840 -0.004 0.000 0.808 32 L CB 1.742 43.798 42.059 -0.005 0.000 1.149 32 L HN 0.473 nan 8.230 nan 0.000 0.442 33 P HA 0.097 nan 4.420 nan 0.000 0.277 33 P C -0.591 176.706 177.300 -0.004 0.000 1.240 33 P CA -0.484 62.614 63.100 -0.003 0.000 0.798 33 P CB 1.022 32.720 31.700 -0.003 0.000 0.979 34 D N 0.746 121.144 120.400 -0.003 0.000 2.389 34 D HA -0.082 4.558 4.640 -0.000 0.000 0.221 34 D C 1.336 177.634 176.300 -0.003 0.000 0.974 34 D CA 1.305 55.303 54.000 -0.004 0.000 0.923 34 D CB -0.496 40.302 40.800 -0.003 0.000 0.892 34 D HN 0.397 nan 8.370 nan 0.000 0.518 35 T N -0.362 114.190 114.554 -0.003 0.000 3.035 35 T HA 0.131 4.481 4.350 -0.000 0.000 0.259 35 T C 1.994 176.693 174.700 -0.003 0.000 1.078 35 T CA 0.703 62.802 62.100 -0.002 0.000 1.132 35 T CB 0.243 69.110 68.868 -0.002 0.000 0.900 35 T HN 0.199 nan 8.240 nan 0.000 0.480 36 A N 2.002 124.820 122.820 -0.003 0.000 1.930 36 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 36 A C 1.052 178.633 177.584 -0.005 0.000 1.176 36 A CA 0.457 52.492 52.037 -0.004 0.000 0.632 36 A CB -0.227 18.770 19.000 -0.004 0.000 0.819 36 A HN 0.493 nan 8.150 nan 0.000 0.445 37 K N 1.664 122.061 120.400 -0.006 0.000 2.368 37 K HA 0.322 4.642 4.320 -0.000 0.000 0.282 37 K C -0.553 176.042 176.600 -0.008 0.000 1.035 37 K CA 0.156 56.438 56.287 -0.008 0.000 0.973 37 K CB 0.695 33.190 32.500 -0.008 0.000 0.957 37 K HN 0.482 nan 8.250 nan 0.000 0.474 38 E N 1.943 122.136 120.200 -0.012 0.000 2.504 38 E HA 0.191 4.541 4.350 -0.000 0.000 0.253 38 E C -0.691 175.900 176.600 -0.016 0.000 1.151 38 E CA -0.997 55.396 56.400 -0.011 0.000 0.972 38 E CB 0.817 30.508 29.700 -0.014 0.000 1.247 38 E HN 0.292 nan 8.360 nan 0.000 0.519 39 K N 2.305 122.696 120.400 -0.015 0.000 2.322 39 K HA 0.180 4.500 4.320 -0.000 0.000 0.283 39 K C -2.159 174.409 176.600 -0.054 0.000 1.042 39 K CA -1.574 54.703 56.287 -0.017 0.000 0.958 39 K CB 0.146 32.647 32.500 0.003 0.000 0.984 39 K HN 0.331 nan 8.250 nan 0.000 0.473 40 P HA -0.080 nan 4.420 nan 0.000 0.267 40 P C -0.689 176.470 177.300 -0.235 0.000 1.200 40 P CA 0.250 63.298 63.100 -0.088 0.000 0.772 40 P CB 0.610 32.296 31.700 -0.023 0.000 0.855 41 Q N 0.709 120.305 119.800 -0.340 0.000 2.188 41 Q HA 0.168 4.508 4.340 -0.000 0.000 0.212 41 Q C 0.214 175.866 176.000 -0.580 0.000 0.846 41 Q CA 0.060 55.390 55.803 -0.788 0.000 0.989 41 Q CB 0.425 28.849 28.738 -0.523 0.000 1.114 41 Q HN 0.453 nan 8.270 nan 0.000 0.488 42 K N -0.169 120.151 120.400 -0.134 0.000 2.352 42 K HA 0.828 5.148 4.320 -0.000 0.000 0.240 42 K C -0.325 176.442 176.600 0.279 0.000 1.017 42 K CA -0.847 55.511 56.287 0.118 0.000 0.851 42 K CB 2.124 34.650 32.500 0.043 0.000 1.261 42 K HN 0.082 nan 8.250 nan 0.000 0.451 43 G N 0.834 109.765 108.800 0.220 0.000 2.358 43 G HA2 0.110 4.070 3.960 -0.000 0.000 0.301 43 G HA3 0.110 4.070 3.960 -0.000 0.000 0.301 43 G C -1.821 173.138 174.900 0.098 0.000 1.539 43 G CA -0.937 44.260 45.100 0.161 0.000 0.893 43 G HN 0.304 nan 8.290 nan 0.000 0.636 44 K N 0.256 120.698 120.400 0.070 0.000 2.143 44 K HA 0.561 4.881 4.320 -0.000 0.000 0.272 44 K C 0.280 176.893 176.600 0.022 0.000 1.001 44 K CA -0.644 55.669 56.287 0.043 0.000 0.915 44 K CB 2.188 34.713 32.500 0.041 0.000 1.047 44 K HN 0.295 nan 8.250 nan 0.000 0.458 45 V N 4.745 124.657 119.914 -0.003 0.000 2.637 45 V HA -0.007 4.113 4.120 -0.000 0.000 0.296 45 V C 1.026 177.101 176.094 -0.033 0.000 1.046 45 V CA 0.171 62.452 62.300 -0.031 0.000 1.066 45 V CB 0.742 32.543 31.823 -0.037 0.000 0.968 45 V HN 0.701 nan 8.190 nan 0.000 0.483 46 I N 2.886 123.418 120.570 -0.063 0.000 4.327 46 I HA 0.421 4.591 4.170 -0.000 0.000 0.331 46 I C 0.766 176.819 176.117 -0.107 0.000 1.348 46 I CA 0.426 61.675 61.300 -0.084 0.000 1.152 46 I CB 0.253 38.174 38.000 -0.131 0.000 1.151 46 I HN 0.681 nan 8.210 nan 0.000 0.410 47 A N 1.298 124.057 122.820 -0.103 0.000 2.538 47 A HA 0.557 4.877 4.320 -0.000 0.000 0.293 47 A C -0.568 176.969 177.584 -0.078 0.000 1.065 47 A CA -0.350 51.630 52.037 -0.095 0.000 0.936 47 A CB 0.200 19.127 19.000 -0.123 0.000 1.481 47 A HN -0.142 nan 8.150 nan 0.000 0.394 48 V N 1.430 121.308 119.914 -0.060 0.000 2.881 48 V HA 0.690 4.810 4.120 -0.000 0.000 0.303 48 V C 1.259 177.325 176.094 -0.047 0.000 1.070 48 V CA 0.436 62.706 62.300 -0.051 0.000 1.074 48 V CB 1.473 33.273 31.823 -0.039 0.000 1.012 48 V HN 1.080 nan 8.190 nan 0.000 0.482 49 G N 0.565 109.339 108.800 -0.042 0.000 2.601 49 G HA2 0.454 4.414 3.960 -0.000 0.000 0.317 49 G HA3 0.454 4.414 3.960 -0.000 0.000 0.317 49 G C 0.983 175.866 174.900 -0.028 0.000 1.246 49 G CA 0.294 45.372 45.100 -0.037 0.000 1.012 49 G HN 0.857 nan 8.290 nan 0.000 0.494 50 T N -2.483 112.057 114.554 -0.024 0.000 2.822 50 T HA 0.282 4.632 4.350 -0.000 0.000 0.270 50 T C 1.336 176.026 174.700 -0.017 0.000 1.064 50 T CA 1.304 63.392 62.100 -0.019 0.000 1.131 50 T CB -0.660 68.198 68.868 -0.017 0.000 0.858 50 T HN 2.358 nan 8.240 nan 0.000 0.483 51 G N 1.713 110.502 108.800 -0.018 0.000 2.617 51 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 51 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 51 G C -0.616 174.277 174.900 -0.012 0.000 1.214 51 G CA -0.712 44.379 45.100 -0.015 0.000 0.796 51 G HN 0.866 nan 8.290 nan 0.000 0.654 52 R N 0.385 120.879 120.500 -0.010 0.000 2.316 52 R HA 0.490 4.830 4.340 -0.000 0.000 0.314 52 R C 0.051 176.347 176.300 -0.006 0.000 1.069 52 R CA -0.725 55.370 56.100 -0.008 0.000 0.959 52 R CB 1.065 31.362 30.300 -0.006 0.000 0.987 52 R HN 0.458 nan 8.270 nan 0.000 0.446 53 V N 5.996 125.907 119.914 -0.006 0.000 2.403 53 V HA -0.038 4.082 4.120 -0.000 0.000 0.265 53 V C 0.913 177.005 176.094 -0.003 0.000 1.034 53 V CA -0.110 62.188 62.300 -0.005 0.000 1.036 53 V CB -0.174 31.646 31.823 -0.005 0.000 1.032 53 V HN 0.610 nan 8.190 nan 0.000 0.478 54 L N 4.769 125.991 121.223 -0.003 0.000 2.425 54 L HA 0.178 4.518 4.340 -0.000 0.000 0.225 54 L C 1.798 178.667 176.870 -0.001 0.000 1.222 54 L CA 0.644 55.483 54.840 -0.001 0.000 0.832 54 L CB 0.010 42.068 42.059 -0.001 0.000 1.238 54 L HN 0.596 nan 8.230 nan 0.000 0.533 55 E N 0.187 120.386 120.200 -0.000 0.000 2.338 55 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 55 E C -0.173 176.427 176.600 -0.000 0.000 1.007 55 E CA 0.729 57.129 56.400 0.000 0.000 0.849 55 E CB -0.283 29.417 29.700 0.001 0.000 0.774 55 E HN 0.576 nan 8.360 nan 0.000 0.506 56 N N -0.398 118.301 118.700 -0.001 0.000 2.598 56 N HA 0.154 4.894 4.740 -0.000 0.000 0.309 56 N C 0.786 176.295 175.510 -0.002 0.000 1.645 56 N CA 0.219 53.269 53.050 -0.001 0.000 0.936 56 N CB 0.659 39.145 38.487 -0.001 0.000 1.323 56 N HN 0.034 nan 8.380 nan 0.000 0.497 57 G N 0.533 109.332 108.800 -0.002 0.000 2.200 57 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.267 57 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.267 57 G C 0.096 174.994 174.900 -0.003 0.000 0.993 57 G CA 0.568 45.666 45.100 -0.003 0.000 0.701 57 G HN 0.546 nan 8.290 nan 0.000 0.524 58 Q N 0.229 120.027 119.800 -0.003 0.000 2.344 58 Q HA 0.481 4.821 4.340 -0.000 0.000 0.253 58 Q C 0.708 176.705 176.000 -0.004 0.000 1.050 58 Q CA -0.189 55.612 55.803 -0.003 0.000 0.912 58 Q CB 0.245 28.982 28.738 -0.002 0.000 1.258 58 Q HN 0.427 nan 8.270 nan 0.000 0.443 59 R N 3.085 123.583 120.500 -0.005 0.000 2.308 59 R HA 0.202 4.542 4.340 -0.000 0.000 0.325 59 R C -0.769 175.527 176.300 -0.006 0.000 1.161 59 R CA -0.375 55.721 56.100 -0.006 0.000 1.022 59 R CB 0.417 30.713 30.300 -0.007 0.000 1.091 59 R HN 0.391 nan 8.270 nan 0.000 0.497 60 V N 6.151 126.061 119.914 -0.006 0.000 2.446 60 V HA 0.075 4.195 4.120 -0.000 0.000 0.276 60 V C -1.817 174.273 176.094 -0.008 0.000 1.030 60 V CA -1.464 60.833 62.300 -0.006 0.000 1.033 60 V CB 0.462 32.282 31.823 -0.004 0.000 0.993 60 V HN 0.520 nan 8.190 nan 0.000 0.477 61 P HA 0.194 nan 4.420 nan 0.000 0.271 61 P C -0.241 177.052 177.300 -0.011 0.000 1.218 61 P CA -0.367 62.727 63.100 -0.010 0.000 0.780 61 P CB 0.472 32.166 31.700 -0.009 0.000 0.901 62 L N 2.734 123.948 121.223 -0.014 0.000 2.462 62 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 62 L C 1.476 178.339 176.870 -0.012 0.000 1.166 62 L CA 0.333 55.164 54.840 -0.015 0.000 0.880 62 L CB -0.161 41.885 42.059 -0.022 0.000 1.142 62 L HN 0.459 nan 8.230 nan 0.000 0.473 63 E N 2.002 122.197 120.200 -0.009 0.000 2.533 63 E HA -0.029 4.321 4.350 -0.000 0.000 0.203 63 E C -0.388 176.208 176.600 -0.006 0.000 1.101 63 E CA 0.172 56.568 56.400 -0.006 0.000 0.894 63 E CB 0.004 29.703 29.700 -0.002 0.000 0.843 63 E HN 0.349 nan 8.360 nan 0.000 0.552 64 V N 1.912 121.820 119.914 -0.011 0.000 2.448 64 V HA 0.141 4.261 4.120 -0.000 0.000 0.295 64 V C 0.048 176.133 176.094 -0.015 0.000 1.025 64 V CA -0.915 61.378 62.300 -0.011 0.000 0.859 64 V CB 1.824 33.637 31.823 -0.016 0.000 0.988 64 V HN 0.026 nan 8.190 nan 0.000 0.431 65 K N 2.491 122.885 120.400 -0.011 0.000 2.202 65 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 65 K C 0.344 176.935 176.600 -0.016 0.000 1.010 65 K CA -0.399 55.880 56.287 -0.012 0.000 0.940 65 K CB 1.115 33.610 32.500 -0.008 0.000 0.983 65 K HN 0.708 nan 8.250 nan 0.000 0.475 66 E N 1.095 121.284 120.200 -0.019 0.000 1.800 66 E HA 0.003 4.353 4.350 -0.000 0.000 0.262 66 E C 0.148 176.738 176.600 -0.017 0.000 1.219 66 E CA 0.014 56.399 56.400 -0.024 0.000 1.051 66 E CB -0.696 28.987 29.700 -0.028 0.000 1.074 66 E HN 0.842 nan 8.360 nan 0.000 0.433 67 G N 3.630 112.423 108.800 -0.013 0.000 3.288 67 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 67 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 67 G C -0.268 174.634 174.900 0.004 0.000 0.944 67 G CA -0.499 44.599 45.100 -0.004 0.000 0.854 67 G HN 0.469 nan 8.290 nan 0.000 0.632 68 D N 0.310 120.712 120.400 0.003 0.000 2.383 68 D HA 0.420 5.060 4.640 -0.000 0.000 0.248 68 D C 0.641 176.953 176.300 0.020 0.000 1.170 68 D CA 0.034 54.040 54.000 0.010 0.000 0.977 68 D CB 1.268 42.072 40.800 0.007 0.000 1.120 68 D HN 0.181 nan 8.370 nan 0.000 0.481 69 I N 1.289 121.875 120.570 0.027 0.000 2.291 69 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 69 I C -0.213 175.936 176.117 0.054 0.000 1.050 69 I CA -0.567 60.758 61.300 0.041 0.000 1.245 69 I CB 0.869 38.890 38.000 0.035 0.000 1.405 69 I HN -0.145 nan 8.210 nan 0.000 0.478 70 V N 7.111 127.074 119.914 0.081 0.000 2.532 70 V HA 0.378 4.497 4.120 -0.000 0.000 0.295 70 V C 0.137 176.355 176.094 0.206 0.000 1.041 70 V CA -0.780 61.588 62.300 0.112 0.000 0.926 70 V CB 2.164 34.035 31.823 0.080 0.000 0.992 70 V HN 0.346 nan 8.190 nan 0.000 0.457 71 V N 5.543 125.558 119.914 0.168 0.000 2.370 71 V HA 0.610 4.730 4.120 -0.000 0.000 0.283 71 V C -0.455 175.756 176.094 0.195 0.000 1.023 71 V CA -0.278 62.097 62.300 0.126 0.000 0.857 71 V CB 0.832 32.676 31.823 0.034 0.000 0.985 71 V HN 0.801 nan 8.190 nan 0.000 0.443 72 F N 2.513 122.427 119.950 -0.059 0.000 2.629 72 F HA 0.894 5.421 4.527 -0.000 0.000 0.316 72 F C 0.210 175.918 175.800 -0.153 0.000 1.081 72 F CA -1.520 56.422 58.000 -0.098 0.000 0.954 72 F CB 1.698 40.639 39.000 -0.098 0.000 1.337 72 F HN 0.443 nan 8.300 nan 0.000 0.474 73 A N 2.548 125.257 122.820 -0.185 0.000 2.785 73 A HA 0.169 4.489 4.320 -0.000 0.000 0.294 73 A C 1.440 178.655 177.584 -0.615 0.000 1.597 73 A CA -0.055 51.687 52.037 -0.492 0.000 1.283 73 A CB -0.881 17.656 19.000 -0.771 0.000 1.088 73 A HN 0.931 nan 8.150 nan 0.000 0.568 74 K N 1.292 121.357 120.400 -0.558 0.000 2.296 74 K HA -0.350 3.970 4.320 -0.000 0.000 0.206 74 K C 1.251 177.812 176.600 -0.065 0.000 1.042 74 K CA 2.526 58.576 56.287 -0.396 0.000 0.934 74 K CB -1.015 31.301 32.500 -0.307 0.000 0.727 74 K HN 0.856 nan 8.250 nan 0.000 0.480 75 Y N 0.683 121.000 120.300 0.028 0.000 2.263 75 Y HA 0.244 4.794 4.550 -0.000 0.000 0.292 75 Y C 1.313 177.264 175.900 0.085 0.000 1.130 75 Y CA -0.009 58.120 58.100 0.049 0.000 1.179 75 Y CB -0.938 37.537 38.460 0.024 0.000 0.998 75 Y HN 0.042 nan 8.280 nan 0.000 0.532 76 G N -0.449 108.345 108.800 -0.010 0.000 2.502 76 G HA2 0.471 4.431 3.960 -0.000 0.000 0.305 76 G HA3 0.471 4.431 3.960 -0.000 0.000 0.305 76 G C -0.160 174.789 174.900 0.082 0.000 1.190 76 G CA -0.325 44.848 45.100 0.122 0.000 0.933 76 G HN 1.058 nan 8.290 nan 0.000 0.503 77 G N -0.704 108.135 108.800 0.066 0.000 3.307 77 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 77 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 77 G C -0.024 174.895 174.900 0.032 0.000 0.983 77 G CA -0.252 44.861 45.100 0.021 0.000 0.804 77 G HN 0.946 nan 8.290 nan 0.000 0.531 78 T N 2.565 117.132 114.554 0.021 0.000 2.903 78 T HA 0.411 4.761 4.350 -0.000 0.000 0.314 78 T C 0.610 175.326 174.700 0.027 0.000 1.078 78 T CA 0.591 62.707 62.100 0.027 0.000 1.114 78 T CB 0.822 69.702 68.868 0.020 0.000 0.987 78 T HN 0.597 nan 8.240 nan 0.000 0.548 79 E N 0.870 121.093 120.200 0.038 0.000 2.256 79 E HA 0.686 5.036 4.350 -0.000 0.000 0.267 79 E C -0.897 175.730 176.600 0.046 0.000 0.892 79 E CA -0.699 55.728 56.400 0.045 0.000 0.775 79 E CB 1.959 31.687 29.700 0.047 0.000 1.207 79 E HN 0.340 nan 8.360 nan 0.000 0.420 80 I N 0.468 121.077 120.570 0.064 0.000 3.181 80 I HA 0.244 4.414 4.170 -0.000 0.000 0.311 80 I C -0.972 175.196 176.117 0.084 0.000 1.287 80 I CA -0.645 60.694 61.300 0.065 0.000 0.958 80 I CB 2.309 40.349 38.000 0.068 0.000 1.294 80 I HN 0.458 nan 8.210 nan 0.000 0.467 81 E N 2.716 122.956 120.200 0.067 0.000 2.288 81 E HA 0.811 5.161 4.350 -0.000 0.000 0.268 81 E C -1.788 174.872 176.600 0.101 0.000 0.885 81 E CA -0.567 55.867 56.400 0.057 0.000 0.767 81 E CB 2.132 31.832 29.700 0.000 0.000 1.220 81 E HN 0.522 nan 8.360 nan 0.000 0.427 82 I N 2.560 123.218 120.570 0.148 0.000 2.571 82 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 82 I C -1.134 175.051 176.117 0.114 0.000 1.115 82 I CA -0.771 60.611 61.300 0.135 0.000 1.045 82 I CB 1.980 40.079 38.000 0.165 0.000 1.238 82 I HN 0.663 nan 8.210 nan 0.000 0.424 83 D N 4.392 124.831 120.400 0.065 0.000 2.701 83 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 83 D C 0.748 177.072 176.300 0.040 0.000 1.155 83 D CA 1.954 55.983 54.000 0.048 0.000 0.649 83 D CB -0.891 39.940 40.800 0.052 0.000 1.050 83 D HN 1.206 nan 8.370 nan 0.000 0.425 84 G N -0.254 108.561 108.800 0.024 0.000 2.417 84 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.291 84 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.291 84 G C -0.321 174.565 174.900 -0.024 0.000 1.094 84 G CA 0.251 45.351 45.100 0.000 0.000 1.146 84 G HN 0.505 nan 8.290 nan 0.000 0.519 85 E N -0.449 119.714 120.200 -0.062 0.000 3.097 85 E HA 0.371 4.721 4.350 -0.000 0.000 0.325 85 E C -0.491 175.884 176.600 -0.375 0.000 1.093 85 E CA -0.138 56.135 56.400 -0.211 0.000 0.893 85 E CB 0.443 30.048 29.700 -0.159 0.000 1.209 85 E HN 0.719 nan 8.360 nan 0.000 0.462 86 E N 3.070 122.979 120.200 -0.485 0.000 2.179 86 E HA 0.696 5.046 4.350 -0.000 0.000 0.275 86 E C -0.754 175.483 176.600 -0.604 0.000 0.945 86 E CA -0.658 55.505 56.400 -0.395 0.000 0.792 86 E CB 1.606 31.208 29.700 -0.164 0.000 1.125 86 E HN 0.348 nan 8.360 nan 0.000 0.397 87 Y N 0.512 120.810 120.300 -0.004 0.000 2.698 87 Y HA 0.572 5.122 4.550 -0.000 0.000 0.332 87 Y C -0.536 175.349 175.900 -0.026 0.000 1.119 87 Y CA -1.339 56.752 58.100 -0.015 0.000 1.109 87 Y CB 1.498 39.941 38.460 -0.028 0.000 1.308 87 Y HN 0.308 nan 8.280 nan 0.000 0.499 88 V N 2.195 122.183 119.914 0.123 0.000 2.487 88 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 88 V C -0.480 175.577 176.094 -0.062 0.000 1.028 88 V CA -0.825 61.478 62.300 0.005 0.000 0.860 88 V CB 1.720 33.502 31.823 -0.069 0.000 0.991 88 V HN 0.560 nan 8.190 nan 0.000 0.427 89 I N 6.106 126.648 120.570 -0.047 0.000 2.256 89 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 89 I C -0.275 175.788 176.117 -0.091 0.000 1.127 89 I CA 0.146 61.407 61.300 -0.066 0.000 1.247 89 I CB 0.218 38.198 38.000 -0.033 0.000 1.460 89 I HN 0.421 nan 8.210 nan 0.000 0.511 90 L N 4.109 125.241 121.223 -0.151 0.000 2.387 90 L HA 0.528 4.867 4.340 -0.000 0.000 0.266 90 L C 0.506 177.314 176.870 -0.103 0.000 1.059 90 L CA -0.433 54.312 54.840 -0.158 0.000 0.801 90 L CB 1.415 43.289 42.059 -0.308 0.000 1.223 90 L HN 0.386 nan 8.230 nan 0.000 0.456 91 S N -0.911 114.746 115.700 -0.071 0.000 2.768 91 S HA 0.213 4.683 4.470 -0.000 0.000 0.300 91 S C 0.808 175.383 174.600 -0.042 0.000 1.122 91 S CA -0.691 57.483 58.200 -0.045 0.000 0.995 91 S CB 1.658 64.846 63.200 -0.020 0.000 1.195 91 S HN 0.618 nan 8.310 nan 0.000 0.547 92 E N 0.494 120.678 120.200 -0.026 0.000 2.077 92 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 92 E C 2.110 178.707 176.600 -0.006 0.000 0.989 92 E CA 0.937 57.327 56.400 -0.017 0.000 0.800 92 E CB -0.027 29.667 29.700 -0.010 0.000 0.746 92 E HN 0.372 nan 8.360 nan 0.000 0.452 93 R N 0.821 121.322 120.500 0.002 0.000 2.112 93 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 93 R C 1.866 178.176 176.300 0.017 0.000 1.137 93 R CA 1.748 57.857 56.100 0.015 0.000 0.944 93 R CB -0.398 29.916 30.300 0.023 0.000 0.857 93 R HN 0.224 nan 8.270 nan 0.000 0.435 94 D N 0.815 121.219 120.400 0.007 0.000 2.263 94 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 94 D C 0.570 176.902 176.300 0.052 0.000 0.971 94 D CA 0.807 54.813 54.000 0.010 0.000 0.867 94 D CB -0.127 40.666 40.800 -0.011 0.000 0.929 94 D HN 0.196 nan 8.370 nan 0.000 0.492 95 L N 1.431 122.668 121.223 0.025 0.000 2.369 95 L HA 0.135 4.475 4.340 -0.000 0.000 0.279 95 L C 1.469 178.368 176.870 0.048 0.000 1.108 95 L CA -0.287 54.580 54.840 0.044 0.000 0.852 95 L CB 0.950 43.011 42.059 0.002 0.000 1.169 95 L HN -0.162 nan 8.230 nan 0.000 0.452 96 L N 3.430 124.693 121.223 0.067 0.000 2.357 96 L HA 0.400 4.740 4.340 -0.000 0.000 0.211 96 L C 0.874 177.764 176.870 0.034 0.000 1.075 96 L CA 0.379 55.244 54.840 0.042 0.000 0.830 96 L CB 0.024 42.102 42.059 0.032 0.000 0.996 96 L HN 0.787 nan 8.230 nan 0.000 0.467 97 A N -1.079 121.766 122.820 0.042 0.000 2.467 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.301 97 A C -1.725 175.881 177.584 0.037 0.000 1.126 97 A CA -0.435 51.620 52.037 0.031 0.000 0.632 97 A CB 1.169 20.183 19.000 0.023 0.000 1.331 97 A HN -0.257 nan 8.150 nan 0.000 0.482 98 V N 0.046 119.976 119.914 0.027 0.000 2.760 98 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 98 V C -1.337 174.770 176.094 0.022 0.000 1.077 98 V CA -0.425 61.892 62.300 0.027 0.000 0.910 98 V CB 1.642 33.477 31.823 0.019 0.000 1.008 98 V HN 0.712 nan 8.190 nan 0.000 0.424 99 L N 3.803 125.041 121.223 0.024 0.000 2.265 99 L HA 0.590 4.930 4.340 -0.000 0.000 0.288 99 L C 0.075 176.954 176.870 0.015 0.000 1.058 99 L CA 0.484 55.335 54.840 0.018 0.000 0.809 99 L CB 1.270 43.341 42.059 0.019 0.000 1.179 99 L HN 0.741 nan 8.230 nan 0.000 0.429 100 Q N 0.000 119.807 119.800 0.011 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481