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 1xwa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 V N -0.037 119.845 119.914 -0.053 0.000 2.932 2 V HA 0.415 4.535 4.120 0.000 0.000 0.307 2 V C -1.779 174.301 176.094 -0.023 0.000 1.147 2 V CA -0.727 61.552 62.300 -0.034 0.000 0.951 2 V CB 2.098 33.870 31.823 -0.085 0.000 1.031 2 V HN 0.708 nan 8.190 nan 0.000 0.426 3 Y N 3.460 123.723 120.300 -0.062 0.000 2.632 3 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 3 Y C 0.496 176.361 175.900 -0.059 0.000 1.174 3 Y CA 0.638 58.707 58.100 -0.051 0.000 1.469 3 Y CB 0.588 39.023 38.460 -0.041 0.000 1.242 3 Y HN 0.725 nan 8.280 nan 0.000 0.540 4 Q N 7.176 126.463 119.800 -0.854 0.000 2.347 4 Q HA 0.455 4.795 4.340 0.000 0.000 0.262 4 Q C -0.814 174.720 176.000 -0.778 0.000 0.980 4 Q CA -1.070 54.390 55.803 -0.573 0.000 0.867 4 Q CB 1.125 29.695 28.738 -0.280 0.000 1.242 4 Q HN 0.766 nan 8.270 nan 0.000 0.453 5 V N 2.238 121.914 119.914 -0.396 0.000 3.178 5 V HA 0.022 4.142 4.120 0.000 0.000 0.306 5 V C 0.297 176.308 176.094 -0.139 0.000 1.107 5 V CA 0.395 62.600 62.300 -0.158 0.000 1.195 5 V CB 0.844 32.648 31.823 -0.032 0.000 0.993 5 V HN 0.943 nan 8.190 nan 0.000 0.493 6 K N 1.713 122.090 120.400 -0.038 0.000 2.335 6 K HA 0.251 4.571 4.320 0.000 0.000 0.195 6 K C -0.035 176.563 176.600 -0.003 0.000 1.058 6 K CA 0.629 56.900 56.287 -0.026 0.000 0.988 6 K CB 0.176 32.682 32.500 0.010 0.000 0.880 6 K HN 1.038 nan 8.250 nan 0.000 0.513 7 D N -0.644 119.766 120.400 0.017 0.000 2.738 7 D HA -0.027 4.613 4.640 0.000 0.000 0.308 7 D C -0.022 176.304 176.300 0.043 0.000 1.311 7 D CA -0.606 53.409 54.000 0.026 0.000 0.799 7 D CB 1.250 42.066 40.800 0.028 0.000 1.332 7 D HN -0.159 nan 8.370 nan 0.000 0.441 8 K N 0.025 120.456 120.400 0.052 0.000 2.147 8 K HA -0.039 4.281 4.320 0.000 0.000 0.205 8 K C 1.845 178.482 176.600 0.063 0.000 1.049 8 K CA 1.802 58.131 56.287 0.070 0.000 0.936 8 K CB -0.371 32.172 32.500 0.071 0.000 0.722 8 K HN 0.415 nan 8.250 nan 0.000 0.446 9 A N 1.031 123.880 122.820 0.050 0.000 1.898 9 A HA -0.174 4.146 4.320 0.000 0.000 0.216 9 A C 1.904 179.518 177.584 0.049 0.000 1.181 9 A CA 1.871 53.935 52.037 0.044 0.000 0.620 9 A CB -0.758 18.263 19.000 0.035 0.000 0.819 9 A HN 0.545 nan 8.150 nan 0.000 0.442 10 D N -0.476 119.959 120.400 0.058 0.000 2.144 10 D HA -0.147 4.493 4.640 0.000 0.000 0.199 10 D C 1.722 178.071 176.300 0.081 0.000 0.984 10 D CA 1.305 55.351 54.000 0.076 0.000 0.834 10 D CB -0.195 40.670 40.800 0.108 0.000 0.955 10 D HN 0.267 nan 8.370 nan 0.000 0.465 11 L N 0.381 121.648 121.223 0.073 0.000 2.072 11 L HA -0.047 4.293 4.340 0.000 0.000 0.205 11 L C 1.396 178.305 176.870 0.065 0.000 1.079 11 L CA 1.797 56.676 54.840 0.066 0.000 0.752 11 L CB -0.680 41.416 42.059 0.061 0.000 0.906 11 L HN -0.124 nan 8.230 nan 0.000 0.436 12 D N -0.206 120.234 120.400 0.067 0.000 2.144 12 D HA -0.125 4.515 4.640 0.000 0.000 0.199 12 D C 2.125 178.450 176.300 0.042 0.000 0.984 12 D CA 1.445 55.481 54.000 0.060 0.000 0.834 12 D CB -0.532 40.300 40.800 0.053 0.000 0.955 12 D HN 0.514 nan 8.370 nan 0.000 0.465 13 G N 0.034 108.855 108.800 0.035 0.000 2.403 13 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 13 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 13 G C 1.660 176.564 174.900 0.006 0.000 1.154 13 G CA 0.344 45.455 45.100 0.018 0.000 0.784 13 G HN 0.157 nan 8.290 nan 0.000 0.538 14 Q N 0.088 119.896 119.800 0.013 0.000 2.119 14 Q HA 0.108 4.449 4.340 0.000 0.000 0.201 14 Q C 2.522 178.524 176.000 0.004 0.000 0.972 14 Q CA 0.899 56.698 55.803 -0.006 0.000 0.847 14 Q CB -0.355 28.398 28.738 0.026 0.000 0.903 14 Q HN 0.510 nan 8.270 nan 0.000 0.433 15 L N -0.352 120.885 121.223 0.024 0.000 2.027 15 L HA -0.184 4.156 4.340 0.000 0.000 0.206 15 L C 2.453 179.338 176.870 0.025 0.000 1.074 15 L CA 1.786 56.644 54.840 0.031 0.000 0.745 15 L CB -1.134 40.957 42.059 0.055 0.000 0.898 15 L HN 0.409 nan 8.230 nan 0.000 0.433 16 T N -2.400 112.167 114.554 0.022 0.000 2.720 16 T HA -0.288 4.062 4.350 0.000 0.000 0.268 16 T C 1.879 176.583 174.700 0.007 0.000 1.037 16 T CA 1.360 63.470 62.100 0.016 0.000 1.144 16 T CB -0.316 68.561 68.868 0.014 0.000 0.864 16 T HN 0.202 nan 8.240 nan 0.000 0.444 17 K N 1.528 121.926 120.400 -0.003 0.000 2.209 17 K HA 0.088 4.408 4.320 0.000 0.000 0.204 17 K C 2.473 179.067 176.600 -0.010 0.000 1.048 17 K CA 1.005 57.283 56.287 -0.014 0.000 0.940 17 K CB -0.598 31.881 32.500 -0.035 0.000 0.729 17 K HN 0.461 nan 8.250 nan 0.000 0.451 18 A N 0.951 123.770 122.820 -0.003 0.000 2.186 18 A HA -0.112 4.208 4.320 0.000 0.000 0.219 18 A C 1.064 178.655 177.584 0.012 0.000 1.159 18 A CA 1.499 53.539 52.037 0.005 0.000 0.680 18 A CB -0.527 18.481 19.000 0.013 0.000 0.787 18 A HN 0.548 nan 8.150 nan 0.000 0.467 19 S N -2.938 112.768 115.700 0.011 0.000 3.949 19 S HA -0.219 4.251 4.470 0.000 0.000 0.626 19 S C 1.154 175.766 174.600 0.021 0.000 2.168 19 S CA 1.775 59.984 58.200 0.014 0.000 4.124 19 S CB -1.650 61.556 63.200 0.011 0.000 0.220 19 S HN 1.688 nan 8.310 nan 0.000 0.750 20 G N 1.884 110.697 108.800 0.022 0.000 3.448 20 G HA2 0.370 4.330 3.960 0.000 0.000 0.261 20 G HA3 0.370 4.330 3.960 0.000 0.000 0.261 20 G C 0.152 175.071 174.900 0.031 0.000 1.173 20 G CA -0.023 45.093 45.100 0.026 0.000 0.835 20 G HN 0.568 nan 8.290 nan 0.000 0.534 21 K N -0.238 120.182 120.400 0.032 0.000 2.107 21 K HA 0.387 4.707 4.320 0.000 0.000 0.251 21 K C -0.602 176.026 176.600 0.046 0.000 1.012 21 K CA -0.845 55.465 56.287 0.039 0.000 0.920 21 K CB 1.637 34.159 32.500 0.036 0.000 1.033 21 K HN 0.096 nan 8.250 nan 0.000 0.478 22 L N 1.630 122.885 121.223 0.053 0.000 2.331 22 L HA 0.180 4.520 4.340 0.000 0.000 0.278 22 L C -0.984 175.925 176.870 0.066 0.000 1.106 22 L CA -0.041 54.842 54.840 0.071 0.000 0.824 22 L CB 1.155 43.259 42.059 0.075 0.000 1.142 22 L HN 0.226 nan 8.230 nan 0.000 0.443 23 V N 5.951 125.906 119.914 0.067 0.000 2.459 23 V HA 0.439 4.559 4.120 0.000 0.000 0.295 23 V C -0.416 175.666 176.094 -0.020 0.000 1.029 23 V CA -0.678 61.636 62.300 0.023 0.000 0.874 23 V CB 1.821 33.653 31.823 0.015 0.000 0.985 23 V HN 0.532 nan 8.190 nan 0.000 0.438 24 V N 6.622 126.481 119.914 -0.091 0.000 2.313 24 V HA 0.404 4.524 4.120 0.000 0.000 0.278 24 V C -0.097 175.844 176.094 -0.254 0.000 1.017 24 V CA -0.414 61.726 62.300 -0.267 0.000 0.823 24 V CB 1.362 33.057 31.823 -0.213 0.000 1.010 24 V HN 0.607 nan 8.190 nan 0.000 0.443 25 L N 4.201 125.228 121.223 -0.327 0.000 2.265 25 L HA 0.479 4.819 4.340 0.000 0.000 0.288 25 L C -0.195 176.442 176.870 -0.387 0.000 1.058 25 L CA -0.254 54.348 54.840 -0.397 0.000 0.809 25 L CB 1.240 42.999 42.059 -0.500 0.000 1.179 25 L HN 0.596 nan 8.230 nan 0.000 0.429 26 D N 3.673 123.843 120.400 -0.384 0.000 2.454 26 D HA 0.263 4.903 4.640 0.000 0.000 0.225 26 D C -0.815 175.259 176.300 -0.376 0.000 1.081 26 D CA -0.324 53.489 54.000 -0.312 0.000 0.864 26 D CB 0.434 41.178 40.800 -0.094 0.000 1.040 26 D HN 0.050 nan 8.370 nan 0.000 0.517 27 F N 4.837 124.608 119.950 -0.298 0.000 2.444 27 F HA 0.329 4.856 4.527 0.000 0.000 0.360 27 F C 0.258 175.950 175.800 -0.179 0.000 1.106 27 F CA -0.486 57.381 58.000 -0.221 0.000 1.170 27 F CB 0.213 39.054 39.000 -0.266 0.000 1.113 27 F HN 0.253 nan 8.300 nan 0.000 0.521 28 F N 1.365 121.194 119.950 -0.202 0.000 2.675 28 F HA 0.966 5.493 4.527 0.000 0.000 0.324 28 F C -1.350 174.257 175.800 -0.321 0.000 1.106 28 F CA -1.519 56.318 58.000 -0.272 0.000 0.970 28 F CB 1.405 40.249 39.000 -0.260 0.000 1.385 28 F HN 0.419 nan 8.300 nan 0.000 0.489 29 A N 0.444 122.899 122.820 -0.609 0.000 2.486 29 A HA 0.503 4.823 4.320 0.000 0.000 0.300 29 A C 0.392 177.631 177.584 -0.574 0.000 1.048 29 A CA -0.119 51.353 52.037 -0.942 0.000 0.696 29 A CB 0.973 18.967 19.000 -1.676 0.000 1.278 29 A HN 1.203 nan 8.150 nan 0.000 0.405 30 T N -0.990 113.337 114.554 -0.378 0.000 2.833 30 T HA -0.155 4.195 4.350 0.000 0.000 0.269 30 T C 1.342 176.009 174.700 -0.055 0.000 1.054 30 T CA 1.872 63.937 62.100 -0.060 0.000 1.135 30 T CB -0.443 68.454 68.868 0.048 0.000 0.869 30 T HN 0.979 nan 8.240 nan 0.000 0.466 31 W N 0.943 122.257 121.300 0.024 0.000 3.180 31 W HA 0.393 5.053 4.660 0.000 0.000 0.254 31 W C 0.567 177.101 176.519 0.025 0.000 1.318 31 W CA -1.083 56.272 57.345 0.018 0.000 1.608 31 W CB -1.267 28.192 29.460 -0.002 0.000 1.124 31 W HN 0.272 nan 8.180 nan 0.000 0.694 32 C N 3.598 122.726 119.300 -0.287 0.000 2.281 32 C HA 0.592 5.052 4.460 0.000 0.000 0.336 32 C C 2.124 177.092 174.990 -0.037 0.000 1.217 32 C CA 0.416 59.317 59.018 -0.196 0.000 1.730 32 C CB -0.071 27.362 27.740 -0.513 0.000 2.338 32 C HN 0.463 nan 8.230 nan 0.000 0.521 33 G N 6.520 115.350 108.800 0.050 0.000 2.459 33 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 33 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 33 G C -0.661 174.259 174.900 0.033 0.000 1.183 33 G CA 1.113 46.242 45.100 0.048 0.000 0.776 33 G HN 0.649 nan 8.290 nan 0.000 0.552 34 P HA -0.005 nan 4.420 nan 0.000 0.218 34 P C 1.770 179.092 177.300 0.036 0.000 1.149 34 P CA 0.833 63.960 63.100 0.046 0.000 0.817 34 P CB -0.082 31.651 31.700 0.054 0.000 0.785 35 C N -0.493 118.805 119.300 -0.003 0.000 2.446 35 C HA -0.053 4.407 4.460 0.000 0.000 0.277 35 C C 2.434 177.415 174.990 -0.014 0.000 1.275 35 C CA 0.789 59.799 59.018 -0.014 0.000 1.727 35 C CB -1.270 26.452 27.740 -0.030 0.000 2.010 35 C HN 0.282 nan 8.230 nan 0.000 0.486 36 K N 0.296 120.691 120.400 -0.010 0.000 2.103 36 K HA -0.050 4.270 4.320 0.000 0.000 0.204 36 K C 2.058 178.657 176.600 -0.002 0.000 1.052 36 K CA 1.072 57.349 56.287 -0.017 0.000 0.945 36 K CB -0.246 32.254 32.500 0.000 0.000 0.722 36 K HN 0.466 nan 8.250 nan 0.000 0.443 37 M N 0.395 120.007 119.600 0.020 0.000 2.374 37 M HA -0.100 4.380 4.480 0.000 0.000 0.264 37 M C 1.692 178.018 176.300 0.043 0.000 1.067 37 M CA 1.081 56.400 55.300 0.032 0.000 1.103 37 M CB 0.212 32.837 32.600 0.043 0.000 1.402 37 M HN 0.084 nan 8.290 nan 0.000 0.444 38 I N -1.033 119.573 120.570 0.061 0.000 3.783 38 I HA -0.029 4.141 4.170 0.000 0.000 0.310 38 I C 2.086 178.238 176.117 0.058 0.000 1.274 38 I CA 0.450 61.806 61.300 0.094 0.000 1.294 38 I CB -0.095 38.028 38.000 0.204 0.000 1.051 38 I HN 0.119 nan 8.210 nan 0.000 0.435 39 S N 1.672 117.378 115.700 0.009 0.000 2.365 39 S HA -0.115 4.355 4.470 0.000 0.000 0.225 39 S C -0.254 174.330 174.600 -0.027 0.000 1.039 39 S CA 2.173 60.348 58.200 -0.041 0.000 1.033 39 S CB -1.015 62.133 63.200 -0.088 0.000 0.887 39 S HN 0.307 nan 8.310 nan 0.000 0.447 40 P HA -0.064 nan 4.420 nan 0.000 0.217 40 P C 1.329 178.632 177.300 0.005 0.000 1.150 40 P CA 1.197 64.294 63.100 -0.006 0.000 0.832 40 P CB -0.020 31.681 31.700 0.001 0.000 0.787 41 K N -0.176 120.232 120.400 0.014 0.000 2.148 41 K HA -0.059 4.261 4.320 0.000 0.000 0.204 41 K C 1.911 178.520 176.600 0.015 0.000 1.050 41 K CA 1.215 57.513 56.287 0.019 0.000 0.942 41 K CB -1.110 31.403 32.500 0.021 0.000 0.724 41 K HN 0.064 nan 8.250 nan 0.000 0.446 42 L N -0.416 120.810 121.223 0.006 0.000 2.072 42 L HA -0.130 4.210 4.340 0.000 0.000 0.205 42 L C 2.102 178.976 176.870 0.007 0.000 1.079 42 L CA 0.736 55.576 54.840 -0.001 0.000 0.752 42 L CB -0.301 41.757 42.059 -0.001 0.000 0.906 42 L HN -0.016 nan 8.230 nan 0.000 0.436 43 V N 0.025 119.937 119.914 -0.003 0.000 2.343 43 V HA -0.320 3.800 4.120 0.000 0.000 0.247 43 V C 2.451 178.556 176.094 0.018 0.000 1.051 43 V CA 2.130 64.429 62.300 -0.002 0.000 1.036 43 V CB -0.547 31.268 31.823 -0.014 0.000 0.654 43 V HN 0.543 nan 8.190 nan 0.000 0.451 44 E N 0.226 120.441 120.200 0.025 0.000 2.051 44 E HA -0.215 4.135 4.350 0.000 0.000 0.192 44 E C 2.223 178.871 176.600 0.080 0.000 0.991 44 E CA 1.460 57.882 56.400 0.035 0.000 0.799 44 E CB -0.159 29.561 29.700 0.034 0.000 0.748 44 E HN 0.584 nan 8.360 nan 0.000 0.449 45 L N 1.061 122.359 121.223 0.126 0.000 2.141 45 L HA -0.150 4.190 4.340 0.000 0.000 0.209 45 L C 2.867 179.901 176.870 0.274 0.000 1.094 45 L CA 1.310 56.312 54.840 0.271 0.000 0.763 45 L CB -0.461 41.692 42.059 0.157 0.000 0.908 45 L HN 0.254 nan 8.230 nan 0.000 0.437 46 S N -1.083 114.695 115.700 0.130 0.000 2.387 46 S HA -0.166 4.304 4.470 0.000 0.000 0.226 46 S C 2.056 176.705 174.600 0.083 0.000 1.026 46 S CA 1.321 59.582 58.200 0.101 0.000 0.972 46 S CB -0.836 62.393 63.200 0.047 0.000 0.814 46 S HN 0.560 nan 8.310 nan 0.000 0.477 47 T N -0.141 114.442 114.554 0.049 0.000 2.851 47 T HA -0.063 4.287 4.350 0.000 0.000 0.262 47 T C 2.020 176.701 174.700 -0.032 0.000 1.043 47 T CA 1.143 63.248 62.100 0.008 0.000 1.140 47 T CB -0.720 68.144 68.868 -0.007 0.000 0.872 47 T HN 0.522 nan 8.240 nan 0.000 0.446 48 Q N 0.084 119.846 119.800 -0.064 0.000 2.167 48 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 48 Q C 0.532 176.249 176.000 -0.471 0.000 0.970 48 Q CA 1.080 56.718 55.803 -0.274 0.000 0.855 48 Q CB -0.151 28.376 28.738 -0.352 0.000 0.911 48 Q HN 0.669 nan 8.270 nan 0.000 0.438 49 F N 0.287 120.237 119.950 -0.000 0.000 2.772 49 F HA 0.440 4.967 4.527 0.000 0.000 0.302 49 F C 0.537 176.340 175.800 0.004 0.000 1.136 49 F CA -0.528 57.474 58.000 0.004 0.000 1.322 49 F CB 0.224 39.231 39.000 0.010 0.000 0.967 49 F HN 0.028 nan 8.300 nan 0.000 0.513 50 A N -0.041 122.831 122.820 0.087 0.000 2.409 50 A HA 0.298 4.618 4.320 0.000 0.000 0.246 50 A C 1.117 178.735 177.584 0.056 0.000 1.099 50 A CA 0.506 52.580 52.037 0.061 0.000 0.789 50 A CB 0.033 19.046 19.000 0.021 0.000 1.053 50 A HN 0.559 nan 8.150 nan 0.000 0.503 51 D N -1.279 119.146 120.400 0.042 0.000 2.466 51 D HA -0.192 4.448 4.640 0.000 0.000 0.184 51 D C 0.799 177.130 176.300 0.051 0.000 1.519 51 D CA 2.471 56.492 54.000 0.035 0.000 1.769 51 D CB -1.155 39.660 40.800 0.025 0.000 1.391 51 D HN 0.759 nan 8.370 nan 0.000 0.515 52 N N -0.674 118.076 118.700 0.084 0.000 2.257 52 N HA 0.237 4.977 4.740 0.000 0.000 0.200 52 N C -0.591 174.975 175.510 0.093 0.000 1.163 52 N CA 0.146 53.252 53.050 0.093 0.000 0.891 52 N CB 2.066 40.628 38.487 0.125 0.000 1.067 52 N HN -0.044 nan 8.380 nan 0.000 0.497 53 V N 1.576 121.555 119.914 0.108 0.000 2.789 53 V HA 0.407 4.527 4.120 0.000 0.000 0.311 53 V C -0.730 175.403 176.094 0.065 0.000 1.073 53 V CA -0.734 61.617 62.300 0.085 0.000 0.921 53 V CB 2.519 34.400 31.823 0.096 0.000 1.009 53 V HN -0.287 nan 8.190 nan 0.000 0.426 54 V N 4.739 124.677 119.914 0.040 0.000 2.407 54 V HA 0.459 4.579 4.120 0.000 0.000 0.291 54 V C -0.336 175.762 176.094 0.008 0.000 1.018 54 V CA -0.622 61.692 62.300 0.023 0.000 0.842 54 V CB 1.879 33.709 31.823 0.012 0.000 0.996 54 V HN 0.599 nan 8.190 nan 0.000 0.426 55 V N 6.559 126.478 119.914 0.009 0.000 2.370 55 V HA 0.454 4.574 4.120 0.000 0.000 0.279 55 V C -0.398 175.687 176.094 -0.015 0.000 1.029 55 V CA -0.494 61.795 62.300 -0.018 0.000 0.870 55 V CB 1.419 33.235 31.823 -0.012 0.000 0.984 55 V HN 0.522 nan 8.190 nan 0.000 0.451 56 L N 5.369 126.555 121.223 -0.062 0.000 2.333 56 L HA 0.526 4.867 4.340 0.000 0.000 0.280 56 L C -0.045 176.724 176.870 -0.167 0.000 1.004 56 L CA -0.344 54.458 54.840 -0.064 0.000 0.820 56 L CB 1.574 43.589 42.059 -0.072 0.000 1.247 56 L HN 0.551 nan 8.230 nan 0.000 0.416 57 K N 2.377 122.683 120.400 -0.155 0.000 2.183 57 K HA 0.673 4.993 4.320 0.000 0.000 0.274 57 K C -1.298 175.227 176.600 -0.125 0.000 1.009 57 K CA -0.489 55.701 56.287 -0.162 0.000 0.888 57 K CB 1.202 33.579 32.500 -0.205 0.000 1.078 57 K HN 0.369 nan 8.250 nan 0.000 0.459 58 V N 4.334 124.142 119.914 -0.178 0.000 2.350 58 V HA 0.089 4.209 4.120 0.000 0.000 0.285 58 V C -0.432 175.524 176.094 -0.230 0.000 1.014 58 V CA -0.957 61.179 62.300 -0.274 0.000 0.831 58 V CB 1.334 32.732 31.823 -0.708 0.000 1.000 58 V HN 0.792 nan 8.190 nan 0.000 0.433 59 D N 3.734 123.953 120.400 -0.301 0.000 2.325 59 D HA 0.107 4.747 4.640 0.000 0.000 0.251 59 D C 1.190 177.263 176.300 -0.379 0.000 1.196 59 D CA -0.104 53.451 54.000 -0.741 0.000 0.866 59 D CB 2.149 42.618 40.800 -0.551 0.000 1.101 59 D HN 0.444 nan 8.370 nan 0.000 0.476 60 V N 1.665 121.364 119.914 -0.357 0.000 2.626 60 V HA -0.123 3.997 4.120 0.000 0.000 0.252 60 V C 1.292 177.344 176.094 -0.071 0.000 1.067 60 V CA 1.183 63.412 62.300 -0.119 0.000 1.081 60 V CB -0.182 31.599 31.823 -0.070 0.000 0.686 60 V HN 0.387 nan 8.190 nan 0.000 0.468 61 D N 0.512 120.848 120.400 -0.107 0.000 2.234 61 D HA -0.081 4.559 4.640 0.000 0.000 0.205 61 D C 2.056 178.337 176.300 -0.031 0.000 0.962 61 D CA 1.543 55.538 54.000 -0.008 0.000 0.855 61 D CB 0.251 41.075 40.800 0.041 0.000 0.951 61 D HN 0.660 nan 8.370 nan 0.000 0.500 62 E N -0.766 119.386 120.200 -0.079 0.000 2.251 62 E HA 0.067 4.417 4.350 0.000 0.000 0.194 62 E C 0.391 176.968 176.600 -0.037 0.000 0.964 62 E CA 0.177 56.544 56.400 -0.055 0.000 0.868 62 E CB 0.704 30.361 29.700 -0.072 0.000 0.828 62 E HN 0.052 nan 8.360 nan 0.000 0.481 63 C N 1.870 121.144 119.300 -0.043 0.000 2.878 63 C HA 0.256 4.716 4.460 0.000 0.000 0.313 63 C C 1.202 176.208 174.990 0.027 0.000 1.397 63 C CA -0.723 58.292 59.018 -0.005 0.000 1.636 63 C CB -0.823 26.911 27.740 -0.010 0.000 2.075 63 C HN 0.400 nan 8.230 nan 0.000 0.518 64 E N 0.861 121.072 120.200 0.019 0.000 2.130 64 E HA -0.225 4.125 4.350 0.000 0.000 0.196 64 E C 1.155 177.780 176.600 0.043 0.000 0.998 64 E CA 1.467 57.884 56.400 0.028 0.000 0.806 64 E CB 0.145 29.855 29.700 0.018 0.000 0.738 64 E HN 0.634 nan 8.360 nan 0.000 0.459 65 D N 0.540 120.967 120.400 0.046 0.000 2.144 65 D HA -0.134 4.506 4.640 0.000 0.000 0.199 65 D C 1.943 178.301 176.300 0.096 0.000 0.984 65 D CA 0.896 54.929 54.000 0.054 0.000 0.834 65 D CB -0.159 40.669 40.800 0.047 0.000 0.955 65 D HN 0.240 nan 8.370 nan 0.000 0.465 66 I N 0.845 121.498 120.570 0.138 0.000 2.353 66 I HA -0.173 3.997 4.170 0.000 0.000 0.248 66 I C 2.455 178.755 176.117 0.305 0.000 1.119 66 I CA 0.741 62.198 61.300 0.262 0.000 1.417 66 I CB -0.279 37.871 38.000 0.249 0.000 1.078 66 I HN -0.084 nan 8.210 nan 0.000 0.421 67 A N 0.917 123.850 122.820 0.189 0.000 1.883 67 A HA -0.279 4.041 4.320 0.000 0.000 0.217 67 A C 2.429 179.997 177.584 -0.027 0.000 1.186 67 A CA 2.057 54.115 52.037 0.035 0.000 0.624 67 A CB -0.671 18.345 19.000 0.026 0.000 0.822 67 A HN 0.450 nan 8.150 nan 0.000 0.444 68 M N -0.691 118.920 119.600 0.018 0.000 2.132 68 M HA -0.168 4.313 4.480 0.000 0.000 0.263 68 M C 2.129 178.424 176.300 -0.008 0.000 1.065 68 M CA 2.287 57.584 55.300 -0.005 0.000 1.122 68 M CB -0.227 32.375 32.600 0.003 0.000 1.365 68 M HN 0.633 nan 8.290 nan 0.000 0.411 69 E N -0.471 119.748 120.200 0.031 0.000 2.118 69 E HA -0.242 4.108 4.350 0.000 0.000 0.195 69 E C 0.808 177.323 176.600 -0.141 0.000 0.992 69 E CA 1.524 57.903 56.400 -0.035 0.000 0.804 69 E CB -0.158 29.549 29.700 0.011 0.000 0.741 69 E HN 0.696 nan 8.360 nan 0.000 0.458 70 Y N 0.703 120.939 120.300 -0.107 0.000 2.470 70 Y HA 0.181 4.731 4.550 0.000 0.000 0.284 70 Y C 0.333 176.092 175.900 -0.234 0.000 1.188 70 Y CA 0.336 58.331 58.100 -0.176 0.000 1.269 70 Y CB -0.284 38.003 38.460 -0.287 0.000 1.094 70 Y HN 0.092 nan 8.280 nan 0.000 0.518 71 N N 1.316 119.966 118.700 -0.082 0.000 2.696 71 N HA -0.187 4.553 4.740 0.000 0.000 0.256 71 N C -0.962 174.467 175.510 -0.134 0.000 1.031 71 N CA -0.367 52.630 53.050 -0.089 0.000 0.730 71 N CB -0.591 37.858 38.487 -0.062 0.000 0.894 71 N HN 0.048 nan 8.380 nan 0.000 0.544 72 I N 1.392 121.837 120.570 -0.209 0.000 2.428 72 I HA 0.071 4.241 4.170 0.000 0.000 0.289 72 I C 1.651 177.692 176.117 -0.128 0.000 1.019 72 I CA 0.298 61.443 61.300 -0.259 0.000 1.351 72 I CB 1.516 39.251 38.000 -0.442 0.000 1.412 72 I HN 0.432 nan 8.210 nan 0.000 0.513 73 S N 2.039 117.685 115.700 -0.090 0.000 2.612 73 S HA 0.232 4.702 4.470 0.000 0.000 0.278 73 S C 0.439 175.037 174.600 -0.004 0.000 1.082 73 S CA -0.305 57.877 58.200 -0.031 0.000 1.185 73 S CB 0.492 63.681 63.200 -0.018 0.000 1.077 73 S HN 0.467 nan 8.310 nan 0.000 0.585 74 S N 1.485 117.172 115.700 -0.023 0.000 2.536 74 S HA 0.803 5.273 4.470 0.000 0.000 0.298 74 S C -1.136 173.439 174.600 -0.041 0.000 1.083 74 S CA -0.465 57.735 58.200 0.000 0.000 0.995 74 S CB 1.611 64.823 63.200 0.020 0.000 1.058 74 S HN 0.324 nan 8.310 nan 0.000 0.488 75 M N 3.866 123.446 119.600 -0.034 0.000 2.393 75 M HA 0.510 4.990 4.480 0.000 0.000 0.316 75 M C -2.560 173.695 176.300 -0.074 0.000 1.087 75 M CA -1.996 53.243 55.300 -0.102 0.000 0.937 75 M CB 1.972 34.468 32.600 -0.174 0.000 1.668 75 M HN 0.325 nan 8.290 nan 0.000 0.438 76 P HA 0.402 nan 4.420 nan 0.000 0.282 76 P C -1.198 175.845 177.300 -0.428 0.000 1.259 76 P CA -0.440 62.478 63.100 -0.304 0.000 0.826 76 P CB 1.044 32.498 31.700 -0.410 0.000 1.064 77 T N 1.769 116.028 114.554 -0.492 0.000 2.824 77 T HA 0.528 4.878 4.350 0.000 0.000 0.282 77 T C -0.734 173.600 174.700 -0.610 0.000 0.993 77 T CA -0.028 61.816 62.100 -0.426 0.000 0.967 77 T CB 0.219 68.958 68.868 -0.214 0.000 0.960 77 T HN 0.114 nan 8.240 nan 0.000 0.441 78 F N 2.107 121.846 119.950 -0.351 0.000 2.426 78 F HA 0.574 5.101 4.527 0.000 0.000 0.348 78 F C -0.013 175.502 175.800 -0.475 0.000 1.124 78 F CA -1.023 56.659 58.000 -0.529 0.000 1.008 78 F CB 1.332 39.841 39.000 -0.819 0.000 1.139 78 F HN 0.160 nan 8.300 nan 0.000 0.452 79 V N 4.554 124.321 119.914 -0.246 0.000 2.417 79 V HA 0.396 4.516 4.120 0.000 0.000 0.291 79 V C -0.658 175.274 176.094 -0.270 0.000 1.024 79 V CA -0.882 61.373 62.300 -0.075 0.000 0.861 79 V CB 1.207 33.100 31.823 0.115 0.000 0.985 79 V HN 0.421 nan 8.190 nan 0.000 0.436 80 F N 5.602 125.608 119.950 0.094 0.000 2.411 80 F HA 0.668 5.195 4.527 0.000 0.000 0.352 80 F C -0.252 175.596 175.800 0.080 0.000 1.123 80 F CA -0.823 57.219 58.000 0.070 0.000 1.044 80 F CB 1.268 40.304 39.000 0.060 0.000 1.135 80 F HN 0.129 nan 8.300 nan 0.000 0.461 81 L N 3.174 124.513 121.223 0.193 0.000 2.342 81 L HA 0.600 4.940 4.340 0.000 0.000 0.271 81 L C -0.553 176.391 176.870 0.122 0.000 1.008 81 L CA -1.409 53.522 54.840 0.153 0.000 0.818 81 L CB 1.887 44.025 42.059 0.130 0.000 1.296 81 L HN 0.561 nan 8.230 nan 0.000 0.427 82 K N 2.203 122.663 120.400 0.101 0.000 2.619 82 K HA 0.325 4.645 4.320 0.000 0.000 0.251 82 K C -0.729 175.907 176.600 0.061 0.000 0.987 82 K CA -0.468 55.864 56.287 0.075 0.000 0.844 82 K CB 0.792 33.334 32.500 0.070 0.000 1.237 82 K HN 0.607 nan 8.250 nan 0.000 0.447 83 N N 2.480 121.210 118.700 0.051 0.000 2.714 83 N HA -0.198 4.542 4.740 0.000 0.000 0.252 83 N C 0.184 175.721 175.510 0.045 0.000 1.014 83 N CA 1.617 54.693 53.050 0.042 0.000 0.735 83 N CB -1.052 37.456 38.487 0.035 0.000 0.924 83 N HN 1.113 nan 8.380 nan 0.000 0.540 84 G N -1.872 106.961 108.800 0.055 0.000 2.246 84 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 84 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 84 G C -0.213 174.720 174.900 0.056 0.000 1.055 84 G CA 0.355 45.488 45.100 0.056 0.000 0.851 84 G HN 0.613 nan 8.290 nan 0.000 0.500 85 V N -0.503 119.453 119.914 0.069 0.000 2.711 85 V HA 0.383 4.503 4.120 0.000 0.000 0.304 85 V C 0.310 176.461 176.094 0.095 0.000 1.097 85 V CA -1.146 61.195 62.300 0.069 0.000 0.906 85 V CB 2.042 33.898 31.823 0.055 0.000 1.015 85 V HN 0.387 nan 8.190 nan 0.000 0.427 86 K N 3.186 123.649 120.400 0.104 0.000 2.228 86 K HA 0.235 4.555 4.320 0.000 0.000 0.284 86 K C 1.013 177.692 176.600 0.132 0.000 1.088 86 K CA 0.049 56.421 56.287 0.141 0.000 0.941 86 K CB 1.100 33.686 32.500 0.144 0.000 1.158 86 K HN 0.673 nan 8.250 nan 0.000 0.438 87 V N 2.643 122.645 119.914 0.146 0.000 2.515 87 V HA -0.022 4.098 4.120 0.000 0.000 0.250 87 V C 0.418 176.581 176.094 0.115 0.000 1.058 87 V CA 1.666 64.032 62.300 0.111 0.000 1.064 87 V CB -0.351 31.526 31.823 0.090 0.000 0.675 87 V HN 0.952 nan 8.190 nan 0.000 0.461 88 E N -1.158 119.164 120.200 0.202 0.000 2.417 88 E HA 0.420 4.770 4.350 0.000 0.000 0.280 88 E C -1.379 175.465 176.600 0.407 0.000 1.112 88 E CA -0.493 56.037 56.400 0.216 0.000 0.863 88 E CB 1.262 31.007 29.700 0.075 0.000 1.346 88 E HN 0.439 nan 8.360 nan 0.000 0.443 89 E N 1.289 121.717 120.200 0.381 0.000 2.380 89 E HA 0.507 4.857 4.350 0.000 0.000 0.281 89 E C -1.896 174.955 176.600 0.419 0.000 0.999 89 E CA -0.569 56.065 56.400 0.389 0.000 0.800 89 E CB 1.345 31.182 29.700 0.229 0.000 1.228 89 E HN 0.435 nan 8.360 nan 0.000 0.436 90 F N 0.304 120.436 119.950 0.302 0.000 2.719 90 F HA 0.848 5.375 4.527 0.000 0.000 0.309 90 F C -1.805 174.129 175.800 0.224 0.000 1.138 90 F CA -0.767 57.368 58.000 0.225 0.000 0.943 90 F CB 0.919 40.047 39.000 0.213 0.000 1.304 90 F HN 0.493 nan 8.300 nan 0.000 0.445 91 A N 1.392 124.432 122.820 0.368 0.000 2.356 91 A HA 0.980 5.300 4.320 0.000 0.000 0.323 91 A C 0.104 177.899 177.584 0.352 0.000 1.119 91 A CA -0.568 51.585 52.037 0.194 0.000 0.790 91 A CB 0.791 19.847 19.000 0.093 0.000 1.273 91 A HN 2.639 nan 8.150 nan 0.000 0.452 92 G N -0.988 107.956 108.800 0.239 0.000 2.576 92 G HA2 0.479 4.439 3.960 0.000 0.000 0.686 92 G HA3 0.479 4.439 3.960 0.000 0.000 0.686 92 G C -0.065 175.082 174.900 0.411 0.000 1.242 92 G CA -0.227 45.037 45.100 0.274 0.000 0.819 92 G HN 2.139 nan 8.290 nan 0.000 0.655 93 A N 1.098 124.094 122.820 0.293 0.000 3.063 93 A HA 0.505 4.825 4.320 0.000 0.000 0.263 93 A C 0.701 178.446 177.584 0.268 0.000 1.736 93 A CA 0.095 52.325 52.037 0.323 0.000 1.408 93 A CB -0.358 18.760 19.000 0.196 0.000 1.108 93 A HN 0.958 nan 8.150 nan 0.000 0.621 94 N N 1.666 120.571 118.700 0.343 0.000 2.678 94 N HA 0.382 5.122 4.740 0.000 0.000 0.231 94 N C 1.025 176.607 175.510 0.121 0.000 1.038 94 N CA 0.379 53.527 53.050 0.163 0.000 0.932 94 N CB 1.014 39.525 38.487 0.039 0.000 1.176 94 N HN 0.370 nan 8.380 nan 0.000 0.511 95 A N 4.059 126.927 122.820 0.080 0.000 1.908 95 A HA -0.156 4.164 4.320 0.000 0.000 0.218 95 A C 2.093 179.678 177.584 0.003 0.000 1.181 95 A CA 1.174 53.233 52.037 0.037 0.000 0.627 95 A CB -0.279 18.742 19.000 0.036 0.000 0.818 95 A HN 0.551 nan 8.150 nan 0.000 0.445 96 K N -0.008 120.385 120.400 -0.012 0.000 2.057 96 K HA -0.106 4.215 4.320 0.000 0.000 0.206 96 K C 2.208 178.761 176.600 -0.078 0.000 1.050 96 K CA 1.572 57.838 56.287 -0.036 0.000 0.935 96 K CB -0.362 32.116 32.500 -0.036 0.000 0.715 96 K HN 0.529 nan 8.250 nan 0.000 0.439 97 R N 0.414 120.838 120.500 -0.128 0.000 2.075 97 R HA -0.125 4.215 4.340 0.000 0.000 0.232 97 R C 2.434 178.641 176.300 -0.155 0.000 1.126 97 R CA 1.212 57.156 56.100 -0.260 0.000 0.963 97 R CB -0.374 29.585 30.300 -0.569 0.000 0.858 97 R HN 0.127 nan 8.270 nan 0.000 0.435 98 L N 1.609 122.850 121.223 0.030 0.000 2.013 98 L HA -0.216 4.124 4.340 0.000 0.000 0.212 98 L C 2.180 179.042 176.870 -0.015 0.000 1.073 98 L CA 2.296 57.215 54.840 0.131 0.000 0.753 98 L CB -0.651 41.363 42.059 -0.075 0.000 0.890 98 L HN 0.315 nan 8.230 nan 0.000 0.432 99 E N -1.126 119.041 120.200 -0.054 0.000 2.110 99 E HA -0.243 4.107 4.350 0.000 0.000 0.193 99 E C 1.729 178.254 176.600 -0.126 0.000 0.988 99 E CA 1.308 57.657 56.400 -0.085 0.000 0.804 99 E CB -0.067 29.621 29.700 -0.021 0.000 0.745 99 E HN 0.551 nan 8.360 nan 0.000 0.458 100 D N 0.006 120.338 120.400 -0.115 0.000 2.104 100 D HA -0.158 4.482 4.640 0.000 0.000 0.194 100 D C 2.041 178.233 176.300 -0.181 0.000 0.994 100 D CA 1.365 55.286 54.000 -0.131 0.000 0.830 100 D CB -0.241 40.477 40.800 -0.136 0.000 0.959 100 D HN 0.116 nan 8.370 nan 0.000 0.452 101 V N 1.160 120.930 119.914 -0.240 0.000 2.295 101 V HA -0.228 3.892 4.120 0.000 0.000 0.246 101 V C 2.548 178.442 176.094 -0.335 0.000 1.049 101 V CA 1.176 63.244 62.300 -0.387 0.000 1.024 101 V CB -0.412 30.924 31.823 -0.812 0.000 0.648 101 V HN 0.199 nan 8.190 nan 0.000 0.447 102 I N -0.364 120.040 120.570 -0.277 0.000 2.142 102 I HA -0.277 3.893 4.170 0.000 0.000 0.240 102 I C 2.627 178.549 176.117 -0.326 0.000 1.078 102 I CA 1.804 62.927 61.300 -0.296 0.000 1.343 102 I CB -0.468 37.270 38.000 -0.437 0.000 1.046 102 I HN 0.252 nan 8.210 nan 0.000 0.405 103 K N 0.711 120.927 120.400 -0.306 0.000 2.103 103 K HA -0.145 4.175 4.320 0.000 0.000 0.207 103 K C 2.071 178.615 176.600 -0.094 0.000 1.048 103 K CA 1.500 57.691 56.287 -0.161 0.000 0.930 103 K CB -0.206 32.255 32.500 -0.065 0.000 0.716 103 K HN 0.340 nan 8.250 nan 0.000 0.444 104 A N 0.916 123.667 122.820 -0.116 0.000 2.119 104 A HA -0.049 4.271 4.320 0.000 0.000 0.216 104 A C 0.965 178.503 177.584 -0.076 0.000 1.152 104 A CA 1.116 53.101 52.037 -0.087 0.000 0.708 104 A CB -0.064 18.875 19.000 -0.102 0.000 0.805 104 A HN 0.279 nan 8.150 nan 0.000 0.460 105 N N -1.503 117.141 118.700 -0.093 0.000 2.197 105 N HA 0.256 4.996 4.740 0.000 0.000 0.228 105 N C -0.073 175.418 175.510 -0.032 0.000 1.212 105 N CA -0.303 52.714 53.050 -0.056 0.000 0.883 105 N CB 0.657 39.107 38.487 -0.062 0.000 1.107 105 N HN 0.433 nan 8.380 nan 0.000 0.519 106 I N 0.000 120.545 120.570 -0.042 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 106 I CB 0.000 38.001 38.000 0.001 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494