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 2wh2_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 F N 0.837 120.794 119.950 0.011 0.000 2.071 2 F HA 0.838 5.365 4.527 0.000 0.000 0.206 2 F C -0.078 175.733 175.800 0.019 0.000 1.258 2 F CA 1.140 59.149 58.000 0.014 0.000 1.283 2 F CB 0.109 39.117 39.000 0.013 0.000 1.834 2 F HN 0.920 nan 8.300 nan 0.000 0.216 3 A N 0.862 123.879 122.820 0.329 0.000 2.435 3 A HA 0.046 4.366 4.320 0.000 0.000 0.686 3 A C -1.094 176.510 177.584 0.033 0.000 0.138 3 A CA 0.084 52.214 52.037 0.156 0.000 0.024 3 A CB -1.908 17.128 19.000 0.061 0.000 3.974 3 A HN 0.570 nan 8.150 nan 0.000 0.548 4 I N 3.200 123.836 120.570 0.110 0.000 2.521 4 I HA 0.430 4.600 4.170 0.000 0.000 0.277 4 I C 0.247 176.403 176.117 0.065 0.000 1.054 4 I CA -0.630 60.715 61.300 0.075 0.000 1.117 4 I CB 1.425 39.499 38.000 0.124 0.000 1.217 4 I HN 0.810 nan 8.210 nan 0.000 0.469 5 V N 7.150 127.103 119.914 0.065 0.000 3.109 5 V HA 0.575 4.695 4.120 0.000 0.000 0.317 5 V C -0.469 175.663 176.094 0.064 0.000 1.074 5 V CA -0.294 62.046 62.300 0.067 0.000 1.033 5 V CB 2.094 33.962 31.823 0.075 0.000 1.111 5 V HN 0.783 nan 8.190 nan 0.000 0.458 6 K N 1.873 122.302 120.400 0.049 0.000 2.316 6 K HA 0.762 5.082 4.320 0.000 0.000 0.251 6 K C -1.161 175.477 176.600 0.063 0.000 0.934 6 K CA -0.440 55.856 56.287 0.015 0.000 0.802 6 K CB 2.111 34.602 32.500 -0.015 0.000 1.171 6 K HN 0.698 nan 8.250 nan 0.000 0.426 7 T N 0.717 115.321 114.554 0.084 0.000 3.159 7 T HA 0.445 4.795 4.350 0.000 0.000 0.343 7 T C 0.129 174.912 174.700 0.138 0.000 1.364 7 T CA 0.433 62.610 62.100 0.129 0.000 1.102 7 T CB 1.031 70.006 68.868 0.179 0.000 1.263 7 T HN 1.208 nan 8.240 nan 0.000 0.477 8 G N 1.893 110.749 108.800 0.094 0.000 2.198 8 G HA2 0.109 4.069 3.960 0.000 0.000 0.260 8 G HA3 0.109 4.069 3.960 0.000 0.000 0.260 8 G C 1.376 176.309 174.900 0.056 0.000 1.025 8 G CA 1.175 46.328 45.100 0.089 0.000 0.769 8 G HN 2.301 nan 8.290 nan 0.000 0.507 9 G N -1.879 106.935 108.800 0.022 0.000 2.176 9 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 9 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 9 G C 0.157 175.025 174.900 -0.053 0.000 0.979 9 G CA 1.213 46.309 45.100 -0.006 0.000 0.641 9 G HN 1.210 nan 8.290 nan 0.000 0.530 10 K N 0.367 120.704 120.400 -0.104 0.000 2.422 10 K HA 0.590 4.910 4.320 0.000 0.000 0.251 10 K C -0.092 176.192 176.600 -0.525 0.000 0.933 10 K CA -0.725 55.383 56.287 -0.297 0.000 0.798 10 K CB 1.596 33.900 32.500 -0.327 0.000 1.238 10 K HN 0.406 nan 8.250 nan 0.000 0.428 11 Q N 2.517 121.991 119.800 -0.543 0.000 2.312 11 Q HA 0.460 4.800 4.340 0.000 0.000 0.263 11 Q C -1.131 174.534 176.000 -0.558 0.000 0.995 11 Q CA -0.783 54.760 55.803 -0.433 0.000 0.853 11 Q CB 1.287 29.926 28.738 -0.166 0.000 1.300 11 Q HN 0.505 nan 8.270 nan 0.000 0.448 12 Y N -0.092 120.206 120.300 -0.004 0.000 2.630 12 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 12 Y C -0.274 175.596 175.900 -0.050 0.000 1.051 12 Y CA -1.429 56.658 58.100 -0.021 0.000 1.121 12 Y CB 1.700 40.147 38.460 -0.022 0.000 1.299 12 Y HN 0.638 nan 8.280 nan 0.000 0.498 13 R N 1.990 122.540 120.500 0.084 0.000 2.369 13 R HA 0.535 4.875 4.340 0.000 0.000 0.310 13 R C -1.363 174.859 176.300 -0.130 0.000 1.141 13 R CA -0.466 55.570 56.100 -0.107 0.000 1.116 13 R CB -0.056 30.115 30.300 -0.215 0.000 1.135 13 R HN 0.639 nan 8.270 nan 0.000 0.529 14 V N 0.039 119.895 119.914 -0.097 0.000 2.904 14 V HA 0.586 4.706 4.120 0.000 0.000 0.305 14 V C -0.118 175.901 176.094 -0.124 0.000 1.067 14 V CA -0.441 61.806 62.300 -0.088 0.000 1.044 14 V CB 1.576 33.374 31.823 -0.041 0.000 1.050 14 V HN 0.775 nan 8.190 nan 0.000 0.475 15 E N 1.889 122.035 120.200 -0.091 0.000 2.446 15 E HA 0.428 4.778 4.350 0.000 0.000 0.269 15 E C -2.313 174.262 176.600 -0.042 0.000 0.977 15 E CA -1.835 54.522 56.400 -0.071 0.000 0.854 15 E CB 1.716 31.368 29.700 -0.079 0.000 1.545 15 E HN 0.451 nan 8.360 nan 0.000 0.448 16 P HA -0.261 nan 4.420 nan 0.000 0.239 16 P C 0.094 177.379 177.300 -0.026 0.000 0.787 16 P CA 1.537 64.626 63.100 -0.019 0.000 1.114 16 P CB -0.199 31.493 31.700 -0.013 0.000 0.735 17 G N -1.916 106.867 108.800 -0.028 0.000 2.590 17 G HA2 0.572 4.532 3.960 0.000 0.000 0.310 17 G HA3 0.572 4.532 3.960 0.000 0.000 0.310 17 G C -0.625 174.251 174.900 -0.039 0.000 1.347 17 G CA -0.302 44.778 45.100 -0.033 0.000 0.963 17 G HN 0.349 nan 8.290 nan 0.000 0.494 18 L N 0.408 121.602 121.223 -0.049 0.000 1.509 18 L HA 0.649 4.989 4.340 0.000 0.000 0.081 18 L C -0.212 176.617 176.870 -0.069 0.000 1.734 18 L CA -0.136 54.672 54.840 -0.053 0.000 0.982 18 L CB -1.178 40.849 42.059 -0.052 0.000 1.724 18 L HN 0.953 nan 8.230 nan 0.000 0.392 19 K N -0.259 120.090 120.400 -0.085 0.000 2.598 19 K HA -0.082 4.238 4.320 0.000 0.000 0.593 19 K C -0.872 175.661 176.600 -0.112 0.000 2.574 19 K CA 1.409 57.623 56.287 -0.122 0.000 1.992 19 K CB -0.385 32.033 32.500 -0.136 0.000 2.737 19 K HN 0.584 nan 8.250 nan 0.000 0.172 20 L N 1.517 122.651 121.223 -0.148 0.000 2.777 20 L HA 0.637 4.977 4.340 0.000 0.000 0.241 20 L C 0.284 177.095 176.870 -0.098 0.000 1.854 20 L CA -0.090 54.697 54.840 -0.089 0.000 2.070 20 L CB -0.219 41.797 42.059 -0.072 0.000 2.441 20 L HN 0.832 nan 8.230 nan 0.000 0.587 21 R N -1.043 119.455 120.500 -0.003 0.000 2.747 21 R HA 0.466 4.806 4.340 0.000 0.000 0.278 21 R C -0.131 176.121 176.300 -0.079 0.000 1.153 21 R CA -0.322 55.814 56.100 0.061 0.000 1.206 21 R CB -0.220 30.269 30.300 0.315 0.000 1.161 21 R HN 0.232 nan 8.270 nan 0.000 0.589 22 V N -1.601 118.320 119.914 0.011 0.000 3.799 22 V HA 0.113 4.233 4.120 0.000 0.000 0.274 22 V C -0.982 175.185 176.094 0.121 0.000 1.719 22 V CA 0.035 62.353 62.300 0.029 0.000 1.171 22 V CB -0.549 31.255 31.823 -0.032 0.000 0.963 22 V HN 0.867 nan 8.190 nan 0.000 0.383 23 E N 1.337 121.615 120.200 0.130 0.000 7.513 23 E HA -0.157 4.193 4.350 0.000 0.000 0.298 23 E C -0.018 176.644 176.600 0.104 0.000 0.763 23 E CA 0.355 56.835 56.400 0.134 0.000 1.442 23 E CB -0.050 29.725 29.700 0.125 0.000 0.916 23 E HN 0.432 nan 8.360 nan 0.000 0.262 24 K N 4.124 124.584 120.400 0.101 0.000 2.369 24 K HA -0.180 4.140 4.320 0.000 0.000 0.245 24 K C -0.644 175.986 176.600 0.051 0.000 1.112 24 K CA 0.823 57.144 56.287 0.056 0.000 1.179 24 K CB -0.040 32.454 32.500 -0.011 0.000 0.734 24 K HN 0.324 nan 8.250 nan 0.000 0.502 25 L N 3.995 125.276 121.223 0.098 0.000 2.317 25 L HA 0.133 4.473 4.340 0.000 0.000 0.281 25 L C 0.853 177.766 176.870 0.072 0.000 1.024 25 L CA -0.659 54.231 54.840 0.084 0.000 0.810 25 L CB 1.385 43.499 42.059 0.092 0.000 1.240 25 L HN 0.620 nan 8.230 nan 0.000 0.427 26 D N 1.851 122.268 120.400 0.030 0.000 2.368 26 D HA 0.049 4.689 4.640 0.000 0.000 0.250 26 D C 0.819 177.146 176.300 0.045 0.000 1.142 26 D CA 0.192 54.197 54.000 0.007 0.000 0.925 26 D CB 0.269 41.070 40.800 0.002 0.000 0.896 26 D HN 0.597 nan 8.370 nan 0.000 0.525 27 A N -0.148 122.730 122.820 0.097 0.000 2.325 27 A HA 0.248 4.568 4.320 0.000 0.000 0.260 27 A C 0.726 178.395 177.584 0.141 0.000 1.133 27 A CA -0.283 51.809 52.037 0.093 0.000 0.801 27 A CB 0.361 19.401 19.000 0.067 0.000 1.092 27 A HN 0.274 nan 8.150 nan 0.000 0.504 28 E N 0.164 120.413 120.200 0.081 0.000 2.351 28 E HA 0.183 4.533 4.350 0.000 0.000 0.255 28 E C -1.410 175.220 176.600 0.050 0.000 1.188 28 E CA -1.446 55.000 56.400 0.077 0.000 0.940 28 E CB 0.274 29.992 29.700 0.029 0.000 1.094 28 E HN 0.504 nan 8.360 nan 0.000 0.474 29 P HA -0.137 nan 4.420 nan 0.000 0.216 29 P C 0.661 177.900 177.300 -0.101 0.000 1.150 29 P CA 1.470 64.542 63.100 -0.046 0.000 0.837 29 P CB 0.283 31.984 31.700 0.001 0.000 0.786 30 G N -1.888 106.875 108.800 -0.061 0.000 3.443 30 G HA2 0.460 4.420 3.960 0.000 0.000 0.252 30 G HA3 0.460 4.420 3.960 0.000 0.000 0.252 30 G C 0.609 175.480 174.900 -0.049 0.000 1.015 30 G CA 0.467 45.528 45.100 -0.065 0.000 0.891 30 G HN 0.480 nan 8.290 nan 0.000 0.510 31 A N 0.245 123.043 122.820 -0.037 0.000 2.339 31 A HA 0.592 4.912 4.320 0.000 0.000 0.272 31 A C 0.354 177.920 177.584 -0.030 0.000 1.182 31 A CA 0.635 52.658 52.037 -0.024 0.000 0.819 31 A CB 0.057 19.052 19.000 -0.009 0.000 1.115 31 A HN 0.199 nan 8.150 nan 0.000 0.512 32 T N -0.283 114.259 114.554 -0.020 0.000 2.848 32 T HA 0.550 4.900 4.350 0.000 0.000 0.285 32 T C -0.450 174.243 174.700 -0.011 0.000 0.995 32 T CA -0.015 62.073 62.100 -0.020 0.000 0.970 32 T CB 1.131 69.989 68.868 -0.017 0.000 0.976 32 T HN 1.309 nan 8.240 nan 0.000 0.441 33 V N 0.606 120.513 119.914 -0.012 0.000 2.864 33 V HA 0.791 4.911 4.120 0.000 0.000 0.314 33 V C -0.588 175.505 176.094 -0.001 0.000 1.073 33 V CA -1.073 61.226 62.300 -0.002 0.000 0.956 33 V CB 2.084 33.909 31.823 0.003 0.000 1.023 33 V HN 0.921 nan 8.190 nan 0.000 0.435 34 E N 2.969 123.172 120.200 0.006 0.000 2.176 34 E HA 0.406 4.756 4.350 0.000 0.000 0.267 34 E C -1.265 175.344 176.600 0.015 0.000 0.893 34 E CA -0.914 55.491 56.400 0.008 0.000 0.761 34 E CB 1.765 31.470 29.700 0.008 0.000 1.133 34 E HN 0.722 nan 8.360 nan 0.000 0.409 35 L N 7.910 129.145 121.223 0.019 0.000 2.387 35 L HA 0.162 4.502 4.340 0.000 0.000 0.267 35 L C -1.407 175.479 176.870 0.027 0.000 1.197 35 L CA -1.574 53.284 54.840 0.029 0.000 1.070 35 L CB -0.177 41.906 42.059 0.039 0.000 1.349 35 L HN 0.567 nan 8.230 nan 0.000 0.422 36 P HA -0.192 nan 4.420 nan 0.000 0.219 36 P C 0.713 178.026 177.300 0.023 0.000 1.151 36 P CA 1.085 64.197 63.100 0.021 0.000 0.850 36 P CB -0.112 31.599 31.700 0.018 0.000 0.784 37 V N -1.352 118.578 119.914 0.027 0.000 2.521 37 V HA 0.360 4.480 4.120 0.000 0.000 0.286 37 V C 0.074 176.188 176.094 0.033 0.000 1.034 37 V CA -0.175 62.142 62.300 0.028 0.000 1.045 37 V CB 0.131 31.972 31.823 0.029 0.000 0.974 37 V HN -0.015 nan 8.190 nan 0.000 0.480 38 L N 5.357 126.599 121.223 0.033 0.000 2.505 38 L HA 0.598 4.938 4.340 0.000 0.000 0.259 38 L C -1.763 175.132 176.870 0.042 0.000 0.952 38 L CA -0.665 54.199 54.840 0.041 0.000 0.840 38 L CB 2.234 44.317 42.059 0.039 0.000 1.358 38 L HN 0.568 nan 8.230 nan 0.000 0.409 39 L N 6.424 127.681 121.223 0.057 0.000 2.541 39 L HA 0.670 5.010 4.340 0.000 0.000 0.266 39 L C -0.209 176.717 176.870 0.093 0.000 0.966 39 L CA -0.352 54.524 54.840 0.059 0.000 0.871 39 L CB 1.122 43.211 42.059 0.050 0.000 1.232 39 L HN 0.714 nan 8.230 nan 0.000 0.408 40 L N 1.582 122.853 121.223 0.079 0.000 1.264 40 L HA 0.120 4.460 4.340 0.000 0.000 0.354 40 L C 0.187 177.126 176.870 0.115 0.000 0.963 40 L CA 0.098 54.992 54.840 0.090 0.000 1.219 40 L CB -1.133 41.011 42.059 0.143 0.000 0.405 40 L HN 0.784 nan 8.230 nan 0.000 0.193 41 G N -1.595 107.264 108.800 0.099 0.000 2.561 41 G HA2 0.567 4.527 3.960 0.000 0.000 0.310 41 G HA3 0.567 4.527 3.960 0.000 0.000 0.310 41 G C 0.137 175.069 174.900 0.053 0.000 1.292 41 G CA 0.135 45.307 45.100 0.120 0.000 0.811 41 G HN 1.220 nan 8.290 nan 0.000 0.482 42 G N -0.958 107.883 108.800 0.069 0.000 3.277 42 G HA2 0.402 4.362 3.960 0.000 0.000 0.243 42 G HA3 0.402 4.362 3.960 0.000 0.000 0.243 42 G C 0.235 175.112 174.900 -0.039 0.000 1.107 42 G CA 0.232 45.336 45.100 0.006 0.000 0.771 42 G HN 0.331 nan 8.290 nan 0.000 0.544 43 E N 0.698 120.878 120.200 -0.032 0.000 2.734 43 E HA 0.159 4.509 4.350 0.000 0.000 0.211 43 E C 0.003 176.578 176.600 -0.042 0.000 0.991 43 E CA -0.368 56.014 56.400 -0.030 0.000 1.065 43 E CB 0.336 30.031 29.700 -0.008 0.000 1.047 43 E HN 0.372 nan 8.360 nan 0.000 0.470 44 K N 0.008 120.365 120.400 -0.072 0.000 3.239 44 K HA -0.131 4.189 4.320 0.000 0.000 0.270 44 K C 0.467 177.044 176.600 -0.038 0.000 1.083 44 K CA 0.699 56.945 56.287 -0.069 0.000 0.782 44 K CB -2.093 30.372 32.500 -0.059 0.000 1.290 44 K HN 0.064 nan 8.250 nan 0.000 0.474 45 T N -0.394 114.145 114.554 -0.025 0.000 3.043 45 T HA 0.042 4.392 4.350 0.000 0.000 0.263 45 T C 1.380 176.078 174.700 -0.003 0.000 1.094 45 T CA 0.595 62.691 62.100 -0.006 0.000 1.127 45 T CB 0.178 69.053 68.868 0.012 0.000 0.905 45 T HN 0.409 nan 8.240 nan 0.000 0.490 46 V N 1.143 121.051 119.914 -0.010 0.000 2.083 46 V HA -0.244 3.876 4.120 0.000 0.000 0.189 46 V C -0.617 175.483 176.094 0.009 0.000 2.191 46 V CA 0.982 63.280 62.300 -0.004 0.000 2.383 46 V CB -0.224 31.592 31.823 -0.012 0.000 1.198 46 V HN 0.257 nan 8.190 nan 0.000 0.366 47 V N 0.889 120.808 119.914 0.009 0.000 2.462 47 V HA 0.581 4.701 4.120 0.000 0.000 0.288 47 V C 0.814 176.912 176.094 0.007 0.000 1.020 47 V CA 0.244 62.551 62.300 0.011 0.000 0.857 47 V CB 0.835 32.667 31.823 0.016 0.000 1.013 47 V HN 1.317 nan 8.190 nan 0.000 0.431 48 G N 3.084 111.887 108.800 0.005 0.000 3.061 48 G HA2 0.369 4.329 3.960 0.000 0.000 0.208 48 G HA3 0.369 4.329 3.960 0.000 0.000 0.208 48 G C 0.504 175.406 174.900 0.004 0.000 1.175 48 G CA 0.983 46.085 45.100 0.003 0.000 0.812 48 G HN 0.795 nan 8.290 nan 0.000 0.523 49 T N -4.753 109.804 114.554 0.005 0.000 2.649 49 T HA 0.424 4.774 4.350 0.000 0.000 0.305 49 T C -2.200 172.504 174.700 0.006 0.000 1.409 49 T CA -0.371 61.733 62.100 0.005 0.000 1.021 49 T CB 1.233 70.104 68.868 0.005 0.000 1.726 49 T HN -0.194 nan 8.240 nan 0.000 0.475 50 P HA -0.017 nan 4.420 nan 0.000 0.214 50 P C 0.360 177.665 177.300 0.009 0.000 1.169 50 P CA 1.133 64.237 63.100 0.006 0.000 0.908 50 P CB -0.164 31.539 31.700 0.005 0.000 0.791 51 V N 0.192 120.112 119.914 0.011 0.000 2.715 51 V HA 0.241 4.361 4.120 0.000 0.000 0.310 51 V C 0.231 176.334 176.094 0.015 0.000 1.054 51 V CA -1.193 61.116 62.300 0.015 0.000 0.928 51 V CB 2.548 34.380 31.823 0.015 0.000 1.007 51 V HN -0.107 nan 8.190 nan 0.000 0.437 52 V N 4.351 124.276 119.914 0.019 0.000 2.446 52 V HA 0.174 4.294 4.120 0.000 0.000 0.276 52 V C 0.785 176.889 176.094 0.016 0.000 1.030 52 V CA 0.210 62.521 62.300 0.017 0.000 1.033 52 V CB 0.143 31.979 31.823 0.022 0.000 0.993 52 V HN 1.009 nan 8.190 nan 0.000 0.477 53 E N 4.469 124.676 120.200 0.013 0.000 2.570 53 E HA 0.161 4.511 4.350 0.000 0.000 0.263 53 E C 1.053 177.660 176.600 0.013 0.000 1.390 53 E CA 0.386 56.793 56.400 0.011 0.000 1.115 53 E CB 0.067 29.773 29.700 0.009 0.000 0.970 53 E HN 1.134 nan 8.360 nan 0.000 0.545 54 G N 0.088 108.895 108.800 0.011 0.000 2.394 54 G HA2 0.031 3.991 3.960 0.000 0.000 0.264 54 G HA3 0.031 3.991 3.960 0.000 0.000 0.264 54 G C -0.310 174.598 174.900 0.014 0.000 0.282 54 G CA 0.786 45.893 45.100 0.011 0.000 1.090 54 G HN 0.638 nan 8.290 nan 0.000 0.486 55 A N 0.787 123.616 122.820 0.016 0.000 2.515 55 A HA 1.074 5.394 4.320 0.000 0.000 0.292 55 A C -0.065 177.531 177.584 0.020 0.000 1.065 55 A CA 0.441 52.490 52.037 0.019 0.000 0.641 55 A CB 1.003 20.017 19.000 0.023 0.000 1.306 55 A HN 2.605 nan 8.150 nan 0.000 0.441 56 S N -1.716 113.997 115.700 0.022 0.000 2.707 56 S HA 0.566 5.036 4.470 0.000 0.000 0.270 56 S C -1.693 172.920 174.600 0.021 0.000 1.031 56 S CA -0.039 58.174 58.200 0.021 0.000 0.866 56 S CB 0.521 63.731 63.200 0.017 0.000 1.114 56 S HN 2.345 nan 8.310 nan 0.000 0.465 57 V N 1.517 121.443 119.914 0.020 0.000 2.482 57 V HA 0.707 4.827 4.120 0.000 0.000 0.295 57 V C -0.972 175.127 176.094 0.009 0.000 1.026 57 V CA -0.458 61.851 62.300 0.016 0.000 0.856 57 V CB 1.298 33.133 31.823 0.020 0.000 1.001 57 V HN 1.061 nan 8.190 nan 0.000 0.424 58 V N 6.456 126.372 119.914 0.003 0.000 2.498 58 V HA 0.839 4.959 4.120 0.000 0.000 0.279 58 V C 0.619 176.707 176.094 -0.011 0.000 1.048 58 V CA 0.431 62.730 62.300 -0.003 0.000 0.967 58 V CB 1.100 32.921 31.823 -0.004 0.000 0.988 58 V HN 1.220 nan 8.190 nan 0.000 0.473 59 A N 3.872 126.683 122.820 -0.016 0.000 2.427 59 A HA 0.670 4.990 4.320 0.000 0.000 0.298 59 A C -0.589 176.973 177.584 -0.036 0.000 1.036 59 A CA -0.657 51.363 52.037 -0.029 0.000 0.701 59 A CB 1.355 20.335 19.000 -0.033 0.000 1.250 59 A HN 0.830 nan 8.150 nan 0.000 0.412 60 E N 1.485 121.658 120.200 -0.045 0.000 2.249 60 E HA 0.433 4.783 4.350 0.000 0.000 0.280 60 E C -0.652 175.901 176.600 -0.078 0.000 1.016 60 E CA -0.533 55.835 56.400 -0.053 0.000 0.830 60 E CB 1.541 31.212 29.700 -0.049 0.000 1.081 60 E HN 0.790 nan 8.360 nan 0.000 0.395 61 V N 7.039 126.895 119.914 -0.096 0.000 2.389 61 V HA 0.053 4.173 4.120 0.000 0.000 0.264 61 V C 0.932 176.920 176.094 -0.176 0.000 1.049 61 V CA -0.467 61.742 62.300 -0.151 0.000 0.932 61 V CB 0.537 32.250 31.823 -0.183 0.000 1.011 61 V HN 0.835 nan 8.190 nan 0.000 0.475 62 L N 6.085 127.203 121.223 -0.175 0.000 2.191 62 L HA 0.268 4.608 4.340 0.000 0.000 0.212 62 L C 1.298 178.045 176.870 -0.205 0.000 1.103 62 L CA 1.905 56.649 54.840 -0.159 0.000 0.769 62 L CB -1.775 40.200 42.059 -0.140 0.000 0.908 62 L HN 1.047 nan 8.230 nan 0.000 0.438 63 G N -2.734 105.871 108.800 -0.324 0.000 2.350 63 G HA2 0.143 4.103 3.960 0.000 0.000 0.276 63 G HA3 0.143 4.103 3.960 0.000 0.000 0.276 63 G C -0.907 173.618 174.900 -0.625 0.000 1.313 63 G CA -0.698 44.151 45.100 -0.418 0.000 0.903 63 G HN 0.077 nan 8.290 nan 0.000 0.490 64 H N -0.774 118.195 119.070 -0.168 0.000 3.436 64 H HA 0.859 5.415 4.556 0.000 0.000 0.312 64 H C 0.567 175.778 175.328 -0.195 0.000 1.675 64 H CA 0.241 56.166 56.048 -0.205 0.000 1.361 64 H CB 1.346 31.053 29.762 -0.091 0.000 1.731 64 H HN 1.940 nan 8.280 nan 0.000 0.732 65 G N -0.133 108.750 108.800 0.137 0.000 2.352 65 G HA2 0.227 4.187 3.960 0.000 0.000 0.302 65 G HA3 0.227 4.187 3.960 0.000 0.000 0.302 65 G C -1.577 173.606 174.900 0.471 0.000 1.370 65 G CA -1.021 44.269 45.100 0.315 0.000 0.918 65 G HN 0.484 nan 8.290 nan 0.000 0.610 66 R N -0.112 120.567 120.500 0.298 0.000 2.445 66 R HA 0.615 4.955 4.340 0.000 0.000 0.308 66 R C 1.102 177.326 176.300 -0.127 0.000 0.961 66 R CA 0.245 56.399 56.100 0.090 0.000 0.862 66 R CB 1.243 31.555 30.300 0.020 0.000 1.144 66 R HN 1.080 nan 8.270 nan 0.000 0.447 67 G N 2.342 110.970 108.800 -0.286 0.000 2.593 67 G HA2 -0.073 3.887 3.960 0.000 0.000 0.279 67 G HA3 -0.073 3.887 3.960 0.000 0.000 0.279 67 G C -0.399 174.361 174.900 -0.232 0.000 1.329 67 G CA -0.238 44.604 45.100 -0.429 0.000 1.036 67 G HN 0.455 nan 8.290 nan 0.000 0.555 68 K N -0.787 119.501 120.400 -0.188 0.000 2.149 68 K HA 0.296 4.616 4.320 0.000 0.000 0.245 68 K C 0.243 176.804 176.600 -0.065 0.000 1.024 68 K CA -0.270 55.955 56.287 -0.104 0.000 0.899 68 K CB 0.626 33.078 32.500 -0.080 0.000 1.038 68 K HN 0.376 nan 8.250 nan 0.000 0.496 69 K N 2.334 122.712 120.400 -0.037 0.000 2.253 69 K HA 0.306 4.626 4.320 0.000 0.000 0.277 69 K C -0.851 175.757 176.600 0.013 0.000 1.053 69 K CA -0.128 56.152 56.287 -0.011 0.000 0.892 69 K CB 0.329 32.823 32.500 -0.011 0.000 1.102 69 K HN 0.480 nan 8.250 nan 0.000 0.469 70 I N 5.758 126.359 120.570 0.051 0.000 2.359 70 I HA 0.212 4.382 4.170 0.000 0.000 0.294 70 I C -0.473 175.679 176.117 0.058 0.000 0.987 70 I CA -0.921 60.411 61.300 0.053 0.000 1.225 70 I CB 1.287 39.331 38.000 0.073 0.000 1.366 70 I HN 0.492 nan 8.210 nan 0.000 0.466 71 L N 7.330 128.572 121.223 0.031 0.000 2.262 71 L HA 0.330 4.670 4.340 0.000 0.000 0.288 71 L C -0.281 176.601 176.870 0.019 0.000 1.035 71 L CA -0.798 54.058 54.840 0.026 0.000 0.820 71 L CB 1.291 43.358 42.059 0.013 0.000 1.204 71 L HN 0.387 nan 8.230 nan 0.000 0.424 72 V N 1.147 121.074 119.914 0.021 0.000 2.334 72 V HA 0.606 4.726 4.120 0.000 0.000 0.267 72 V C 0.171 176.277 176.094 0.021 0.000 1.040 72 V CA -0.377 61.929 62.300 0.011 0.000 0.866 72 V CB 0.863 32.681 31.823 -0.009 0.000 1.019 72 V HN 0.730 nan 8.190 nan 0.000 0.468 73 S N 3.984 119.701 115.700 0.028 0.000 2.659 73 S HA 0.642 5.112 4.470 0.000 0.000 0.312 73 S C -0.564 174.084 174.600 0.081 0.000 1.114 73 S CA -1.005 57.219 58.200 0.040 0.000 1.063 73 S CB 1.237 64.452 63.200 0.025 0.000 0.996 73 S HN 0.802 nan 8.310 nan 0.000 0.478 74 K N 1.787 122.253 120.400 0.111 0.000 2.087 74 K HA 0.712 5.032 4.320 0.000 0.000 0.255 74 K C -1.160 175.628 176.600 0.313 0.000 0.988 74 K CA -0.697 55.711 56.287 0.201 0.000 0.915 74 K CB 1.018 33.660 32.500 0.237 0.000 1.043 74 K HN 0.678 nan 8.250 nan 0.000 0.457 75 F N 0.395 120.453 119.950 0.179 0.000 2.654 75 F HA 0.297 4.824 4.527 -0.000 0.000 0.314 75 F C -1.870 174.039 175.800 0.182 0.000 1.116 75 F CA -0.713 57.401 58.000 0.190 0.000 1.017 75 F CB 1.482 40.534 39.000 0.087 0.000 1.285 75 F HN 0.267 nan 8.300 nan 0.000 0.448 76 K N 5.236 125.264 120.400 -0.620 0.000 2.450 76 K HA 0.733 5.053 4.320 0.000 0.000 0.257 76 K C -0.362 175.684 176.600 -0.923 0.000 0.953 76 K CA -0.900 55.020 56.287 -0.611 0.000 0.844 76 K CB 1.899 34.176 32.500 -0.372 0.000 1.103 76 K HN 0.798 nan 8.250 nan 0.000 0.429 77 A N 2.582 124.969 122.820 -0.723 0.000 2.536 77 A HA 0.012 4.332 4.320 0.000 0.000 0.234 77 A C 0.144 177.603 177.584 -0.207 0.000 1.076 77 A CA 0.351 52.166 52.037 -0.370 0.000 0.769 77 A CB -0.140 18.846 19.000 -0.024 0.000 1.020 77 A HN 0.922 nan 8.150 nan 0.000 0.508 78 K N -0.844 119.505 120.400 -0.084 0.000 2.975 78 K HA -0.174 4.146 4.320 0.000 0.000 0.257 78 K C 0.065 176.629 176.600 -0.061 0.000 1.005 78 K CA 0.839 57.099 56.287 -0.044 0.000 0.738 78 K CB -1.591 30.893 32.500 -0.028 0.000 1.236 78 K HN 0.562 nan 8.250 nan 0.000 0.483 79 V N -0.854 119.008 119.914 -0.086 0.000 3.509 79 V HA -0.001 4.119 4.120 0.000 0.000 0.286 79 V C 0.173 176.264 176.094 -0.006 0.000 1.618 79 V CA -0.202 62.066 62.300 -0.054 0.000 1.088 79 V CB 0.840 32.609 31.823 -0.090 0.000 0.909 79 V HN 0.346 nan 8.190 nan 0.000 0.429 80 Q N -0.550 119.249 119.800 -0.003 0.000 2.487 80 Q HA -0.243 4.097 4.340 0.000 0.000 0.279 80 Q C -0.534 175.509 176.000 0.072 0.000 1.228 80 Q CA 0.890 56.716 55.803 0.037 0.000 0.873 80 Q CB -2.060 26.698 28.738 0.033 0.000 1.260 80 Q HN 0.809 nan 8.270 nan 0.000 0.471 81 Y N 0.180 120.415 120.300 -0.108 0.000 2.345 81 Y HA 0.555 5.105 4.550 0.000 0.000 0.331 81 Y C -0.123 175.753 175.900 -0.041 0.000 0.959 81 Y CA -0.597 57.452 58.100 -0.085 0.000 1.204 81 Y CB 0.896 39.282 38.460 -0.124 0.000 1.135 81 Y HN 0.051 nan 8.280 nan 0.000 0.477 82 R N 5.687 126.041 120.500 -0.242 0.000 2.564 82 R HA 0.605 4.945 4.340 0.000 0.000 0.284 82 R C -1.246 174.902 176.300 -0.255 0.000 1.031 82 R CA -1.098 54.954 56.100 -0.081 0.000 0.904 82 R CB 1.940 32.299 30.300 0.098 0.000 1.199 82 R HN 0.519 nan 8.270 nan 0.000 0.443 83 R N 1.782 122.169 120.500 -0.189 0.000 2.795 83 R HA 0.486 4.826 4.340 0.000 0.000 0.275 83 R C -1.031 175.240 176.300 -0.048 0.000 0.981 83 R CA -0.996 55.008 56.100 -0.161 0.000 0.917 83 R CB 2.420 32.602 30.300 -0.198 0.000 1.202 83 R HN 0.547 nan 8.270 nan 0.000 0.469 84 K N 1.852 122.231 120.400 -0.036 0.000 2.687 84 K HA 0.253 4.573 4.320 0.000 0.000 0.249 84 K C -1.374 175.225 176.600 -0.001 0.000 0.994 84 K CA -0.414 55.867 56.287 -0.009 0.000 0.913 84 K CB 1.648 34.142 32.500 -0.009 0.000 1.202 84 K HN 0.566 nan 8.250 nan 0.000 0.460 85 K N 2.481 122.888 120.400 0.012 0.000 2.259 85 K HA 0.550 4.870 4.320 0.000 0.000 0.252 85 K C -0.708 175.918 176.600 0.044 0.000 0.936 85 K CA -0.755 55.548 56.287 0.027 0.000 0.810 85 K CB 1.798 34.319 32.500 0.035 0.000 1.143 85 K HN 0.654 nan 8.250 nan 0.000 0.427 86 G N 2.124 110.955 108.800 0.051 0.000 2.356 86 G HA2 0.327 4.287 3.960 0.000 0.000 0.322 86 G HA3 0.327 4.287 3.960 0.000 0.000 0.322 86 G C -1.602 173.364 174.900 0.109 0.000 1.125 86 G CA -0.266 44.870 45.100 0.060 0.000 0.885 86 G HN 0.681 nan 8.290 nan 0.000 0.467 87 H N 1.105 120.171 119.070 -0.007 0.000 2.538 87 H HA 0.662 5.218 4.556 0.000 0.000 0.353 87 H C -0.450 174.869 175.328 -0.016 0.000 1.109 87 H CA -0.804 55.239 56.048 -0.008 0.000 1.192 87 H CB 1.351 31.110 29.762 -0.005 0.000 1.555 87 H HN 0.298 nan 8.280 nan 0.000 0.518 88 R N 3.718 123.960 120.500 -0.430 0.000 2.473 88 R HA 0.191 4.531 4.340 0.000 0.000 0.303 88 R C -0.965 175.100 176.300 -0.392 0.000 1.002 88 R CA -0.945 54.987 56.100 -0.280 0.000 0.884 88 R CB 1.710 31.905 30.300 -0.174 0.000 1.173 88 R HN 0.613 nan 8.270 nan 0.000 0.464 89 Q N 3.509 123.178 119.800 -0.219 0.000 2.323 89 Q HA 0.276 4.616 4.340 0.000 0.000 0.257 89 Q C -2.218 173.759 176.000 -0.038 0.000 1.022 89 Q CA -2.100 53.639 55.803 -0.107 0.000 0.919 89 Q CB 1.117 29.872 28.738 0.029 0.000 1.220 89 Q HN 0.204 nan 8.270 nan 0.000 0.427 90 P HA -0.027 nan 4.420 nan 0.000 0.267 90 P C -1.028 176.409 177.300 0.229 0.000 1.209 90 P CA 0.271 63.434 63.100 0.106 0.000 0.763 90 P CB 0.112 31.839 31.700 0.044 0.000 0.816 91 Y N 0.502 120.819 120.300 0.028 0.000 2.693 91 Y HA 0.884 5.434 4.550 0.000 0.000 0.331 91 Y C -0.764 175.190 175.900 0.090 0.000 1.092 91 Y CA -1.963 56.165 58.100 0.045 0.000 1.131 91 Y CB 0.338 38.813 38.460 0.024 0.000 1.318 91 Y HN 0.366 nan 8.280 nan 0.000 0.510 92 T N -1.223 113.235 114.554 -0.160 0.000 3.109 92 T HA 0.442 4.792 4.350 0.000 0.000 0.311 92 T C -1.274 173.234 174.700 -0.320 0.000 1.011 92 T CA -0.874 61.067 62.100 -0.266 0.000 1.026 92 T CB 1.294 70.168 68.868 0.010 0.000 1.047 92 T HN 0.693 nan 8.240 nan 0.000 0.448 93 E N 2.363 122.309 120.200 -0.423 0.000 2.354 93 E HA 0.564 4.914 4.350 0.000 0.000 0.269 93 E C -0.516 175.961 176.600 -0.206 0.000 1.036 93 E CA -0.656 55.580 56.400 -0.272 0.000 0.876 93 E CB 1.151 30.701 29.700 -0.250 0.000 1.009 93 E HN 0.504 nan 8.360 nan 0.000 0.416 94 L N 2.841 123.972 121.223 -0.154 0.000 2.370 94 L HA 0.465 4.805 4.340 0.000 0.000 0.266 94 L C -0.832 175.977 176.870 -0.102 0.000 1.002 94 L CA -0.902 53.863 54.840 -0.125 0.000 0.818 94 L CB 1.714 43.708 42.059 -0.109 0.000 1.325 94 L HN 0.383 nan 8.230 nan 0.000 0.418 95 L N 4.234 125.406 121.223 -0.085 0.000 2.324 95 L HA 0.417 4.757 4.340 0.000 0.000 0.274 95 L C -0.375 176.462 176.870 -0.055 0.000 1.012 95 L CA -0.819 53.981 54.840 -0.067 0.000 0.859 95 L CB 1.031 43.054 42.059 -0.061 0.000 1.224 95 L HN 0.446 nan 8.230 nan 0.000 0.429 96 I N 4.865 125.403 120.570 -0.053 0.000 2.683 96 I HA -0.016 4.154 4.170 0.000 0.000 0.286 96 I C 1.097 177.195 176.117 -0.032 0.000 1.175 96 I CA 0.394 61.670 61.300 -0.041 0.000 1.429 96 I CB 0.710 38.685 38.000 -0.041 0.000 1.371 96 I HN 0.665 nan 8.210 nan 0.000 0.569 97 K N 5.158 125.543 120.400 -0.024 0.000 2.159 97 K HA 0.133 4.453 4.320 0.000 0.000 0.210 97 K C 0.434 177.027 176.600 -0.012 0.000 1.026 97 K CA 0.787 57.063 56.287 -0.019 0.000 0.959 97 K CB 0.359 32.848 32.500 -0.017 0.000 0.890 97 K HN 0.815 nan 8.250 nan 0.000 0.459 98 E N 0.693 120.888 120.200 -0.007 0.000 2.433 98 E HA 0.285 4.635 4.350 0.000 0.000 0.278 98 E C -0.623 175.980 176.600 0.005 0.000 0.976 98 E CA -0.786 55.614 56.400 -0.001 0.000 0.793 98 E CB 1.497 31.197 29.700 0.001 0.000 1.311 98 E HN -0.016 nan 8.360 nan 0.000 0.460 99 I N 0.236 120.813 120.570 0.012 0.000 2.442 99 I HA 0.358 4.528 4.170 0.000 0.000 0.279 99 I C -0.357 175.773 176.117 0.022 0.000 1.081 99 I CA -0.845 60.467 61.300 0.020 0.000 1.197 99 I CB -0.025 37.993 38.000 0.031 0.000 1.394 99 I HN 0.629 nan 8.210 nan 0.000 0.488 100 R N 3.797 124.308 120.500 0.018 0.000 2.230 100 R HA 0.646 4.986 4.340 0.000 0.000 0.337 100 R C 0.248 176.560 176.300 0.019 0.000 1.063 100 R CA -0.381 55.729 56.100 0.016 0.000 0.935 100 R CB 0.551 30.858 30.300 0.012 0.000 1.121 100 R HN 0.616 nan 8.270 nan 0.000 0.486 101 G N 0.000 108.813 108.800 0.022 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925