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 1j48_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAFSVSPAS GLSDGQSVSV SVSGAGETYY IAQcAPVGGQ DAcNPATATS DATA SEQUENCE FTTDASGAAS FSVVRKSYTG STPEGTPVGS VDcATAAcNL GAGNSGLDLG DATA SEQUENCE HVALTF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.671 nan 4.420 nan 0.000 0.276 2 P C -0.313 177.002 177.300 0.025 0.000 1.261 2 P CA 0.252 63.356 63.100 0.007 0.000 0.800 2 P CB 1.154 32.837 31.700 -0.028 0.000 1.066 3 A N 1.052 123.892 122.820 0.033 0.000 2.340 3 A HA 0.717 5.372 4.320 0.559 0.000 0.331 3 A C -1.501 176.161 177.584 0.131 0.000 1.140 3 A CA -0.347 51.725 52.037 0.058 0.000 0.801 3 A CB 0.472 19.486 19.000 0.024 0.000 1.234 3 A HN 0.470 nan 8.150 nan 0.000 0.469 4 F N 2.270 122.181 119.950 -0.066 0.000 2.617 4 F HA 0.581 5.450 4.527 0.570 0.000 0.325 4 F C -0.216 175.533 175.800 -0.084 0.000 1.179 4 F CA -0.691 57.259 58.000 -0.083 0.000 0.965 4 F CB 1.715 40.673 39.000 -0.070 0.000 1.232 4 F HN 0.668 nan 8.300 nan 0.000 0.461 5 S N 4.368 119.816 115.700 -0.420 0.000 2.566 5 S HA 0.946 5.751 4.470 0.559 0.000 0.298 5 S C -1.587 172.624 174.600 -0.648 0.000 1.083 5 S CA -0.749 57.152 58.200 -0.497 0.000 0.978 5 S CB 2.089 65.134 63.200 -0.260 0.000 1.073 5 S HN 0.540 nan 8.310 nan 0.000 0.491 6 V N 1.558 121.155 119.914 -0.529 0.000 2.524 6 V HA 0.796 5.251 4.120 0.559 0.000 0.297 6 V C -0.565 175.368 176.094 -0.268 0.000 1.035 6 V CA -0.354 61.699 62.300 -0.412 0.000 0.867 6 V CB 1.339 32.911 31.823 -0.419 0.000 1.004 6 V HN 1.047 nan 8.190 nan 0.000 0.426 7 S N 6.588 122.158 115.700 -0.217 0.000 2.543 7 S HA 0.740 5.545 4.470 0.559 0.000 0.271 7 S C -3.003 171.513 174.600 -0.140 0.000 1.148 7 S CA -1.032 57.068 58.200 -0.166 0.000 0.914 7 S CB 2.684 65.794 63.200 -0.150 0.000 1.096 7 S HN 0.518 nan 8.310 nan 0.000 0.471 8 P HA 0.382 nan 4.420 nan 0.000 0.274 8 P C -0.366 176.842 177.300 -0.153 0.000 1.246 8 P CA -0.373 62.651 63.100 -0.127 0.000 0.795 8 P CB 1.042 32.676 31.700 -0.110 0.000 1.006 9 A N 0.046 122.775 122.820 -0.152 0.000 2.508 9 A HA 0.372 5.028 4.320 0.559 0.000 0.250 9 A C 0.567 178.040 177.584 -0.184 0.000 1.208 9 A CA 0.234 52.171 52.037 -0.168 0.000 0.960 9 A CB -0.200 18.716 19.000 -0.139 0.000 1.099 9 A HN 0.632 nan 8.150 nan 0.000 0.542 10 S N -3.060 112.537 115.700 -0.171 0.000 2.651 10 S HA 0.582 5.387 4.470 0.559 0.000 0.279 10 S C 0.691 175.202 174.600 -0.148 0.000 1.148 10 S CA 0.165 58.271 58.200 -0.156 0.000 0.837 10 S CB 0.921 64.065 63.200 -0.094 0.000 1.138 10 S HN 1.844 nan 8.310 nan 0.000 0.478 11 G N 0.329 109.061 108.800 -0.113 0.000 2.283 11 G HA2 -0.211 4.084 3.960 0.559 0.000 0.280 11 G HA3 -0.211 4.084 3.960 0.559 0.000 0.280 11 G C -0.152 174.691 174.900 -0.095 0.000 1.029 11 G CA 0.680 45.736 45.100 -0.074 0.000 0.840 11 G HN 0.857 nan 8.290 nan 0.000 0.505 12 L N 0.029 121.129 121.223 -0.204 0.000 2.418 12 L HA 0.612 5.288 4.340 0.559 0.000 0.265 12 L C 0.758 177.654 176.870 0.043 0.000 1.143 12 L CA -0.459 54.234 54.840 -0.245 0.000 0.809 12 L CB 1.439 43.042 42.059 -0.760 0.000 1.124 12 L HN 0.144 nan 8.230 nan 0.000 0.456 13 S N -0.448 115.330 115.700 0.129 0.000 2.568 13 S HA 0.208 5.013 4.470 0.559 0.000 0.302 13 S C -0.888 173.902 174.600 0.316 0.000 1.082 13 S CA -0.726 57.613 58.200 0.231 0.000 1.009 13 S CB 1.733 65.001 63.200 0.112 0.000 1.069 13 S HN 0.635 nan 8.310 nan 0.000 0.500 14 D N 0.650 121.196 120.400 0.243 0.000 2.493 14 D HA 0.386 5.361 4.640 0.559 0.000 0.240 14 D C 1.283 177.664 176.300 0.135 0.000 1.142 14 D CA 1.787 55.888 54.000 0.168 0.000 0.872 14 D CB 0.134 40.969 40.800 0.059 0.000 1.173 14 D HN 0.780 nan 8.370 nan 0.000 0.467 15 G N 2.664 111.545 108.800 0.135 0.000 2.159 15 G HA2 -0.343 3.952 3.960 0.559 0.000 0.256 15 G HA3 -0.343 3.952 3.960 0.559 0.000 0.256 15 G C 0.333 175.283 174.900 0.083 0.000 0.977 15 G CA 0.462 45.618 45.100 0.093 0.000 0.652 15 G HN 0.739 nan 8.290 nan 0.000 0.531 16 Q N 0.761 120.622 119.800 0.102 0.000 2.352 16 Q HA 0.529 5.204 4.340 0.559 0.000 0.260 16 Q C 0.407 176.432 176.000 0.041 0.000 0.976 16 Q CA 0.343 56.181 55.803 0.059 0.000 0.881 16 Q CB 0.632 29.396 28.738 0.043 0.000 1.235 16 Q HN 0.348 nan 8.270 nan 0.000 0.419 17 S N 3.070 118.781 115.700 0.019 0.000 2.499 17 S HA 0.534 5.339 4.470 0.559 0.000 0.279 17 S C -0.538 174.049 174.600 -0.021 0.000 1.219 17 S CA -0.616 57.589 58.200 0.009 0.000 1.062 17 S CB 0.608 63.814 63.200 0.010 0.000 0.978 17 S HN 0.512 nan 8.310 nan 0.000 0.489 18 V N 2.293 122.186 119.914 -0.036 0.000 3.113 18 V HA 0.846 5.301 4.120 0.559 0.000 0.316 18 V C -0.007 176.022 176.094 -0.109 0.000 1.125 18 V CA -0.891 61.362 62.300 -0.078 0.000 1.026 18 V CB 1.509 33.274 31.823 -0.098 0.000 1.080 18 V HN 0.744 nan 8.190 nan 0.000 0.444 19 S N 0.507 116.117 115.700 -0.151 0.000 2.489 19 S HA 0.772 5.577 4.470 0.559 0.000 0.291 19 S C -0.748 173.669 174.600 -0.305 0.000 1.151 19 S CA -0.457 57.618 58.200 -0.208 0.000 1.082 19 S CB 1.230 64.325 63.200 -0.174 0.000 1.019 19 S HN 0.905 nan 8.310 nan 0.000 0.492 20 V N 4.057 123.689 119.914 -0.471 0.000 2.448 20 V HA 0.617 5.073 4.120 0.559 0.000 0.295 20 V C -0.344 175.390 176.094 -0.600 0.000 1.025 20 V CA -0.559 61.384 62.300 -0.595 0.000 0.859 20 V CB 1.744 33.031 31.823 -0.892 0.000 0.988 20 V HN 0.887 nan 8.190 nan 0.000 0.431 21 S N 3.147 118.624 115.700 -0.370 0.000 2.557 21 S HA 0.777 5.582 4.470 0.559 0.000 0.291 21 S C -0.759 173.794 174.600 -0.079 0.000 1.116 21 S CA -0.541 57.513 58.200 -0.243 0.000 0.992 21 S CB 2.076 65.169 63.200 -0.178 0.000 1.028 21 S HN 0.446 nan 8.310 nan 0.000 0.484 22 V N 2.106 121.989 119.914 -0.052 0.000 2.735 22 V HA 0.859 5.315 4.120 0.559 0.000 0.310 22 V C -0.281 175.825 176.094 0.019 0.000 1.061 22 V CA -0.436 61.888 62.300 0.040 0.000 0.913 22 V CB 2.124 33.982 31.823 0.060 0.000 1.005 22 V HN 0.812 nan 8.190 nan 0.000 0.428 23 S N 1.885 117.596 115.700 0.019 0.000 2.541 23 S HA 0.664 5.469 4.470 0.559 0.000 0.271 23 S C 0.454 175.061 174.600 0.011 0.000 1.133 23 S CA 0.519 58.727 58.200 0.015 0.000 0.876 23 S CB 1.635 64.839 63.200 0.007 0.000 1.105 23 S HN 2.192 nan 8.310 nan 0.000 0.470 24 G N 1.559 110.369 108.800 0.018 0.000 2.153 24 G HA2 -0.195 4.100 3.960 0.559 0.000 0.252 24 G HA3 -0.195 4.100 3.960 0.559 0.000 0.252 24 G C 0.776 175.686 174.900 0.017 0.000 0.994 24 G CA 0.764 45.876 45.100 0.018 0.000 0.698 24 G HN 1.259 nan 8.290 nan 0.000 0.521 25 A N 0.548 123.373 122.820 0.008 0.000 1.991 25 A HA 0.573 5.229 4.320 0.559 0.000 0.217 25 A C 2.559 180.209 177.584 0.111 0.000 1.487 25 A CA 1.304 53.345 52.037 0.007 0.000 0.603 25 A CB -1.181 17.715 19.000 -0.173 0.000 1.112 25 A HN 1.943 nan 8.150 nan 0.000 0.492 26 G N 0.827 109.660 108.800 0.056 0.000 2.306 26 G HA2 -0.045 4.250 3.960 0.559 0.000 0.238 26 G HA3 -0.045 4.250 3.960 0.559 0.000 0.238 26 G C 0.128 175.023 174.900 -0.009 0.000 0.692 26 G CA 1.118 46.234 45.100 0.027 0.000 1.064 26 G HN 0.643 nan 8.290 nan 0.000 0.519 27 E N -1.170 119.022 120.200 -0.013 0.000 2.378 27 E HA 0.429 5.115 4.350 0.559 0.000 0.265 27 E C -0.562 175.885 176.600 -0.255 0.000 0.932 27 E CA -0.747 55.558 56.400 -0.158 0.000 0.795 27 E CB 1.518 31.057 29.700 -0.269 0.000 1.296 27 E HN 0.054 nan 8.360 nan 0.000 0.438 28 T N 1.334 115.634 114.554 -0.424 0.000 2.799 28 T HA 0.409 5.094 4.350 0.559 0.000 0.286 28 T C -1.179 172.955 174.700 -0.944 0.000 0.973 28 T CA -0.185 61.583 62.100 -0.553 0.000 1.035 28 T CB 0.103 68.703 68.868 -0.446 0.000 0.932 28 T HN 0.217 nan 8.240 nan 0.000 0.469 29 Y N 1.050 120.703 120.300 -1.077 0.000 2.630 29 Y HA 0.612 5.475 4.550 0.522 0.000 0.337 29 Y C -0.629 174.442 175.900 -1.381 0.000 1.051 29 Y CA -1.088 56.330 58.100 -1.136 0.000 1.121 29 Y CB 1.488 39.178 38.460 -1.283 0.000 1.299 29 Y HN 0.550 nan 8.280 nan 0.000 0.498 30 Y N 1.330 121.519 120.300 -0.184 0.000 2.524 30 Y HA 0.674 5.541 4.550 0.528 0.000 0.344 30 Y C -0.617 175.368 175.900 0.143 0.000 1.012 30 Y CA -1.089 56.992 58.100 -0.031 0.000 1.068 30 Y CB 2.108 40.547 38.460 -0.034 0.000 1.249 30 Y HN 0.406 nan 8.280 nan 0.000 0.468 31 I N 1.465 122.243 120.570 0.346 0.000 2.802 31 I HA 0.916 5.422 4.170 0.559 0.000 0.298 31 I C -1.557 174.709 176.117 0.248 0.000 1.176 31 I CA -0.537 60.968 61.300 0.342 0.000 1.025 31 I CB 1.708 40.022 38.000 0.523 0.000 1.243 31 I HN 0.756 nan 8.210 nan 0.000 0.424 32 A N 5.487 128.433 122.820 0.209 0.000 2.597 32 A HA 0.455 5.111 4.320 0.559 0.000 0.292 32 A C -1.790 175.878 177.584 0.139 0.000 1.057 32 A CA -0.595 51.529 52.037 0.145 0.000 0.674 32 A CB 1.632 20.697 19.000 0.108 0.000 1.278 32 A HN 0.696 nan 8.150 nan 0.000 0.416 33 Q N 0.464 120.305 119.800 0.069 0.000 2.303 33 Q HA 0.591 5.266 4.340 0.559 0.000 0.257 33 Q C -1.069 174.976 176.000 0.075 0.000 0.941 33 Q CA -0.287 55.561 55.803 0.074 0.000 0.931 33 Q CB 0.711 29.447 28.738 -0.004 0.000 1.215 33 Q HN 0.838 nan 8.270 nan 0.000 0.437 34 c N 2.326 121.039 118.600 0.189 0.000 3.171 34 c HA 0.954 5.859 4.570 0.559 0.000 0.308 34 c C -0.808 173.431 174.090 0.248 0.000 1.334 34 c CA -0.887 55.584 56.329 0.236 0.000 1.473 34 c CB 1.498 44.119 42.510 0.185 0.000 1.866 34 c HN 0.927 nan 8.230 nan 0.000 0.465 35 A N 2.163 125.118 122.820 0.225 0.000 2.371 35 A HA 0.908 5.564 4.320 0.559 0.000 0.311 35 A C -2.974 174.663 177.584 0.087 0.000 1.068 35 A CA -1.264 50.854 52.037 0.135 0.000 0.744 35 A CB 1.127 20.181 19.000 0.090 0.000 1.239 35 A HN 0.675 nan 8.150 nan 0.000 0.435 36 P HA 0.372 nan 4.420 nan 0.000 0.282 36 P C -0.668 176.645 177.300 0.022 0.000 1.262 36 P CA 0.029 63.149 63.100 0.033 0.000 0.773 36 P CB 1.011 32.717 31.700 0.010 0.000 0.879 37 V N -0.344 119.583 119.914 0.022 0.000 2.610 37 V HA 0.688 5.144 4.120 0.559 0.000 0.298 37 V C 0.769 176.870 176.094 0.011 0.000 1.067 37 V CA -0.263 62.043 62.300 0.010 0.000 0.894 37 V CB 0.816 32.642 31.823 0.004 0.000 1.015 37 V HN 0.791 nan 8.190 nan 0.000 0.432 38 G N 2.139 110.942 108.800 0.006 0.000 2.179 38 G HA2 0.130 4.425 3.960 0.559 0.000 0.257 38 G HA3 0.130 4.425 3.960 0.559 0.000 0.257 38 G C 1.463 176.368 174.900 0.008 0.000 1.010 38 G CA 1.137 46.240 45.100 0.006 0.000 0.736 38 G HN 2.794 nan 8.290 nan 0.000 0.513 39 G N -2.207 106.600 108.800 0.010 0.000 2.232 39 G HA2 -0.159 4.136 3.960 0.559 0.000 0.226 39 G HA3 -0.159 4.136 3.960 0.559 0.000 0.226 39 G C 0.230 175.141 174.900 0.018 0.000 0.996 39 G CA 0.944 46.051 45.100 0.012 0.000 0.626 39 G HN 1.296 nan 8.290 nan 0.000 0.509 40 Q N 0.276 120.089 119.800 0.022 0.000 2.359 40 Q HA 0.558 5.233 4.340 0.559 0.000 0.275 40 Q C -1.581 174.445 176.000 0.042 0.000 1.082 40 Q CA -0.980 54.842 55.803 0.031 0.000 0.849 40 Q CB 1.665 30.420 28.738 0.027 0.000 1.377 40 Q HN 0.190 nan 8.270 nan 0.000 0.452 41 D N 0.985 121.420 120.400 0.058 0.000 2.225 41 D HA 0.414 5.390 4.640 0.559 0.000 0.248 41 D C -0.950 175.406 176.300 0.092 0.000 1.096 41 D CA -0.112 53.937 54.000 0.082 0.000 0.863 41 D CB 1.491 42.352 40.800 0.103 0.000 1.156 41 D HN 0.542 nan 8.370 nan 0.000 0.450 42 A N 2.510 125.399 122.820 0.115 0.000 2.253 42 A HA 0.504 5.159 4.320 0.559 0.000 0.316 42 A C -0.185 177.555 177.584 0.259 0.000 1.327 42 A CA -0.582 51.544 52.037 0.147 0.000 0.917 42 A CB 0.144 19.209 19.000 0.107 0.000 1.162 42 A HN 0.624 nan 8.150 nan 0.000 0.535 43 c N 1.587 120.316 118.600 0.214 0.000 2.470 43 c HA 0.507 5.413 4.570 0.559 0.000 0.341 43 c C 0.628 174.749 174.090 0.052 0.000 1.190 43 c CA -0.893 55.520 56.329 0.141 0.000 1.904 43 c CB 1.274 43.830 42.510 0.077 0.000 2.354 43 c HN 0.900 nan 8.230 nan 0.000 0.509 44 N N 2.681 121.179 118.700 -0.337 0.000 2.405 44 N HA 0.178 5.253 4.740 0.559 0.000 0.260 44 N C -1.126 174.309 175.510 -0.125 0.000 1.152 44 N CA -1.777 51.017 53.050 -0.426 0.000 0.948 44 N CB 0.861 38.878 38.487 -0.784 0.000 1.111 44 N HN 0.429 nan 8.380 nan 0.000 0.485 45 P HA -0.033 nan 4.420 nan 0.000 0.229 45 P C 0.538 177.837 177.300 -0.002 0.000 1.160 45 P CA 0.568 63.669 63.100 0.002 0.000 0.777 45 P CB 0.250 31.966 31.700 0.027 0.000 0.814 46 A N 0.272 123.084 122.820 -0.014 0.000 2.119 46 A HA -0.009 4.646 4.320 0.559 0.000 0.216 46 A C 1.911 179.493 177.584 -0.003 0.000 1.152 46 A CA 1.804 53.840 52.037 -0.003 0.000 0.708 46 A CB -1.142 17.860 19.000 0.003 0.000 0.805 46 A HN 0.369 nan 8.150 nan 0.000 0.460 47 T N -3.995 110.548 114.554 -0.019 0.000 3.004 47 T HA 0.558 5.244 4.350 0.559 0.000 0.266 47 T C 0.710 175.429 174.700 0.031 0.000 0.986 47 T CA 0.411 62.514 62.100 0.006 0.000 0.902 47 T CB -0.195 68.671 68.868 -0.004 0.000 1.118 47 T HN 0.556 nan 8.240 nan 0.000 0.522 48 A N 1.402 124.236 122.820 0.023 0.000 2.524 48 A HA 0.580 5.235 4.320 0.559 0.000 0.250 48 A C 0.501 178.135 177.584 0.083 0.000 1.078 48 A CA 0.225 52.299 52.037 0.061 0.000 0.761 48 A CB -0.105 18.924 19.000 0.047 0.000 1.012 48 A HN 0.416 nan 8.150 nan 0.000 0.500 49 T N 0.453 115.079 114.554 0.121 0.000 2.612 49 T HA 0.705 5.391 4.350 0.559 0.000 0.296 49 T C -0.362 174.414 174.700 0.128 0.000 1.148 49 T CA 0.227 62.389 62.100 0.102 0.000 1.077 49 T CB 0.965 69.850 68.868 0.029 0.000 1.591 49 T HN 1.602 nan 8.240 nan 0.000 0.479 50 S N 0.307 116.011 115.700 0.008 0.000 2.667 50 S HA 0.944 5.749 4.470 0.559 0.000 0.292 50 S C -1.317 173.204 174.600 -0.131 0.000 1.126 50 S CA -0.786 57.310 58.200 -0.173 0.000 0.881 50 S CB 1.734 64.743 63.200 -0.319 0.000 1.132 50 S HN 1.024 nan 8.310 nan 0.000 0.492 51 F N -1.584 118.150 119.950 -0.360 0.000 2.668 51 F HA 0.808 5.454 4.527 0.199 0.000 0.309 51 F C -0.633 175.074 175.800 -0.154 0.000 1.117 51 F CA -0.775 57.044 58.000 -0.303 0.000 0.951 51 F CB 1.162 39.909 39.000 -0.421 0.000 1.323 51 F HN 0.801 nan 8.300 nan 0.000 0.451 52 T N -1.051 113.576 114.554 0.121 0.000 2.940 52 T HA 0.758 5.443 4.350 0.559 0.000 0.288 52 T C -0.289 174.553 174.700 0.237 0.000 1.033 52 T CA -0.279 61.857 62.100 0.060 0.000 1.033 52 T CB 1.587 70.462 68.868 0.012 0.000 1.079 52 T HN 0.995 nan 8.240 nan 0.000 0.496 53 T N -0.318 114.352 114.554 0.194 0.000 2.944 53 T HA 0.613 5.299 4.350 0.559 0.000 0.284 53 T C -0.280 174.497 174.700 0.128 0.000 1.010 53 T CA -0.866 61.367 62.100 0.222 0.000 1.025 53 T CB 1.102 70.117 68.868 0.246 0.000 1.079 53 T HN 0.832 nan 8.240 nan 0.000 0.516 54 D N 0.362 120.828 120.400 0.109 0.000 2.511 54 D HA 0.451 5.426 4.640 0.559 0.000 0.276 54 D C 1.600 177.936 176.300 0.060 0.000 1.220 54 D CA -0.517 53.526 54.000 0.071 0.000 1.077 54 D CB -0.063 40.773 40.800 0.060 0.000 1.126 54 D HN 0.607 nan 8.370 nan 0.000 0.583 55 A N -0.614 122.232 122.820 0.043 0.000 2.131 55 A HA -0.096 4.559 4.320 0.559 0.000 0.220 55 A C 1.781 179.387 177.584 0.037 0.000 1.158 55 A CA 1.885 53.944 52.037 0.035 0.000 0.665 55 A CB -0.978 18.037 19.000 0.026 0.000 0.795 55 A HN 0.563 nan 8.150 nan 0.000 0.460 56 S N -2.247 113.477 115.700 0.041 0.000 2.577 56 S HA 0.417 5.223 4.470 0.559 0.000 0.219 56 S C 1.197 175.825 174.600 0.048 0.000 0.962 56 S CA 0.765 58.987 58.200 0.037 0.000 0.921 56 S CB -0.223 62.995 63.200 0.030 0.000 0.789 56 S HN 1.854 nan 8.310 nan 0.000 0.497 57 G N 0.597 109.437 108.800 0.067 0.000 2.176 57 G HA2 0.005 4.300 3.960 0.559 0.000 0.252 57 G HA3 0.005 4.300 3.960 0.559 0.000 0.252 57 G C 0.093 175.042 174.900 0.082 0.000 1.024 57 G CA -0.043 45.109 45.100 0.086 0.000 0.755 57 G HN 1.264 nan 8.290 nan 0.000 0.507 58 A N -0.952 121.919 122.820 0.086 0.000 2.354 58 A HA 1.167 5.822 4.320 0.559 0.000 0.321 58 A C 0.187 177.843 177.584 0.121 0.000 1.125 58 A CA 0.153 52.237 52.037 0.079 0.000 0.799 58 A CB 1.977 21.004 19.000 0.045 0.000 1.293 58 A HN 2.258 nan 8.150 nan 0.000 0.452 59 A N -0.016 122.866 122.820 0.104 0.000 2.605 59 A HA 0.826 5.481 4.320 0.559 0.000 0.294 59 A C -0.681 176.896 177.584 -0.011 0.000 1.062 59 A CA 0.107 52.218 52.037 0.124 0.000 0.682 59 A CB 1.177 20.356 19.000 0.299 0.000 1.278 59 A HN 1.933 nan 8.150 nan 0.000 0.410 60 S N -0.086 115.622 115.700 0.013 0.000 2.533 60 S HA 0.924 5.729 4.470 0.559 0.000 0.271 60 S C -1.354 173.226 174.600 -0.033 0.000 1.143 60 S CA -0.278 57.819 58.200 -0.172 0.000 0.891 60 S CB 0.820 63.947 63.200 -0.121 0.000 1.105 60 S HN 1.852 nan 8.310 nan 0.000 0.468 61 F N -0.189 119.674 119.950 -0.145 0.000 2.858 61 F HA 0.743 5.503 4.527 0.388 0.000 0.319 61 F C -0.319 175.427 175.800 -0.089 0.000 1.166 61 F CA -1.015 56.921 58.000 -0.106 0.000 0.899 61 F CB 0.475 39.406 39.000 -0.114 0.000 1.332 61 F HN 0.381 nan 8.300 nan 0.000 0.461 62 S N -0.247 115.522 115.700 0.115 0.000 2.647 62 S HA 0.856 5.661 4.470 0.559 0.000 0.284 62 S C -1.090 173.601 174.600 0.152 0.000 1.134 62 S CA -0.609 57.616 58.200 0.041 0.000 1.027 62 S CB 1.736 64.961 63.200 0.042 0.000 1.180 62 S HN 0.549 nan 8.310 nan 0.000 0.521 63 V N 1.982 121.939 119.914 0.070 0.000 2.569 63 V HA 0.427 4.882 4.120 0.559 0.000 0.301 63 V C -0.479 175.661 176.094 0.076 0.000 1.044 63 V CA -0.777 61.561 62.300 0.063 0.000 0.874 63 V CB 1.528 33.385 31.823 0.055 0.000 1.002 63 V HN 0.708 nan 8.190 nan 0.000 0.424 64 V N 3.127 123.106 119.914 0.108 0.000 2.716 64 V HA 0.773 5.228 4.120 0.559 0.000 0.304 64 V C -0.252 175.986 176.094 0.240 0.000 1.053 64 V CA -0.732 61.680 62.300 0.186 0.000 0.984 64 V CB 1.725 33.689 31.823 0.235 0.000 1.021 64 V HN 0.769 nan 8.190 nan 0.000 0.467 65 R N 2.142 122.785 120.500 0.239 0.000 2.534 65 R HA 0.403 5.079 4.340 0.559 0.000 0.301 65 R C 0.585 176.838 176.300 -0.079 0.000 0.961 65 R CA -0.636 55.548 56.100 0.140 0.000 0.871 65 R CB 1.905 32.287 30.300 0.137 0.000 1.170 65 R HN 0.978 nan 8.270 nan 0.000 0.446 66 K N 0.851 121.015 120.400 -0.393 0.000 2.148 66 K HA -0.055 4.600 4.320 0.559 0.000 0.204 66 K C 0.115 176.411 176.600 -0.507 0.000 1.050 66 K CA 1.167 56.825 56.287 -1.050 0.000 0.942 66 K CB 0.323 32.458 32.500 -0.609 0.000 0.724 66 K HN 0.630 nan 8.250 nan 0.000 0.446 67 S N -1.356 114.228 115.700 -0.194 0.000 2.556 67 S HA 0.534 5.340 4.470 0.559 0.000 0.271 67 S C -1.170 173.447 174.600 0.027 0.000 1.135 67 S CA -1.020 57.084 58.200 -0.160 0.000 0.858 67 S CB 1.345 64.448 63.200 -0.162 0.000 1.114 67 S HN 0.305 nan 8.310 nan 0.000 0.468 68 Y N -2.233 118.033 120.300 -0.058 0.000 2.702 68 Y HA 0.697 5.592 4.550 0.575 0.000 0.336 68 Y C -0.705 175.187 175.900 -0.015 0.000 1.203 68 Y CA -0.934 57.149 58.100 -0.027 0.000 1.072 68 Y CB 0.322 38.776 38.460 -0.010 0.000 1.327 68 Y HN 0.807 nan 8.280 nan 0.000 0.456 69 T N 0.188 114.866 114.554 0.206 0.000 2.794 69 T HA 0.679 5.364 4.350 0.559 0.000 0.296 69 T C 0.258 175.127 174.700 0.282 0.000 0.949 69 T CA 0.136 62.312 62.100 0.127 0.000 1.101 69 T CB 0.706 69.625 68.868 0.086 0.000 0.905 69 T HN 1.203 nan 8.240 nan 0.000 0.516 70 G N 1.460 110.376 108.800 0.194 0.000 2.473 70 G HA2 0.627 4.923 3.960 0.559 0.000 0.321 70 G HA3 0.627 4.923 3.960 0.559 0.000 0.321 70 G C -1.012 173.977 174.900 0.149 0.000 1.200 70 G CA -0.846 44.427 45.100 0.288 0.000 0.963 70 G HN 0.778 nan 8.290 nan 0.000 0.483 71 S N -0.935 114.849 115.700 0.140 0.000 2.570 71 S HA 0.733 5.538 4.470 0.559 0.000 0.286 71 S C 0.328 174.972 174.600 0.072 0.000 1.099 71 S CA -0.675 57.574 58.200 0.081 0.000 0.913 71 S CB 1.882 65.118 63.200 0.060 0.000 1.085 71 S HN 1.025 nan 8.310 nan 0.000 0.480 72 T N 0.001 114.584 114.554 0.049 0.000 2.788 72 T HA 0.345 5.031 4.350 0.559 0.000 0.280 72 T C -2.098 172.619 174.700 0.027 0.000 0.984 72 T CA -1.514 60.610 62.100 0.041 0.000 0.972 72 T CB -0.217 68.668 68.868 0.028 0.000 1.039 72 T HN 0.196 nan 8.240 nan 0.000 0.530 73 P HA -0.158 nan 4.420 nan 0.000 0.216 73 P C 1.494 178.784 177.300 -0.017 0.000 1.150 73 P CA 1.061 64.159 63.100 -0.004 0.000 0.843 73 P CB -0.002 31.692 31.700 -0.011 0.000 0.787 74 E N -0.468 119.726 120.200 -0.011 0.000 2.502 74 E HA 0.013 4.698 4.350 0.559 0.000 0.194 74 E C 1.180 177.775 176.600 -0.008 0.000 1.062 74 E CA 0.990 57.380 56.400 -0.015 0.000 0.867 74 E CB -1.024 28.669 29.700 -0.013 0.000 0.888 74 E HN 0.268 nan 8.360 nan 0.000 0.510 75 G N 0.487 109.288 108.800 0.001 0.000 2.179 75 G HA2 -0.218 4.077 3.960 0.559 0.000 0.220 75 G HA3 -0.218 4.077 3.960 0.559 0.000 0.220 75 G C 0.186 175.094 174.900 0.013 0.000 0.990 75 G CA 0.200 45.304 45.100 0.007 0.000 0.646 75 G HN 0.318 nan 8.290 nan 0.000 0.517 76 T N 4.136 118.698 114.554 0.014 0.000 2.794 76 T HA 0.507 5.193 4.350 0.559 0.000 0.296 76 T C -2.005 172.709 174.700 0.024 0.000 0.949 76 T CA -0.473 61.637 62.100 0.016 0.000 1.101 76 T CB 1.999 70.875 68.868 0.012 0.000 0.905 76 T HN 0.233 nan 8.240 nan 0.000 0.516 77 P HA 0.169 nan 4.420 nan 0.000 0.281 77 P C 0.498 177.811 177.300 0.023 0.000 1.252 77 P CA -0.373 62.745 63.100 0.030 0.000 0.778 77 P CB 1.032 32.747 31.700 0.025 0.000 0.895 78 V N -0.253 119.677 119.914 0.026 0.000 3.319 78 V HA 0.553 5.008 4.120 0.559 0.000 0.317 78 V C 0.799 176.893 176.094 0.000 0.000 1.411 78 V CA 0.453 62.760 62.300 0.013 0.000 1.112 78 V CB -0.582 31.250 31.823 0.015 0.000 1.031 78 V HN 0.861 nan 8.190 nan 0.000 0.448 79 G N 1.359 110.160 108.800 0.002 0.000 2.516 79 G HA2 -0.012 4.284 3.960 0.559 0.000 0.220 79 G HA3 -0.012 4.284 3.960 0.559 0.000 0.220 79 G C -0.190 174.692 174.900 -0.031 0.000 1.165 79 G CA -0.044 45.048 45.100 -0.013 0.000 1.013 79 G HN 1.607 nan 8.290 nan 0.000 0.590 80 S N -1.190 114.470 115.700 -0.066 0.000 2.566 80 S HA 0.823 5.629 4.470 0.559 0.000 0.298 80 S C -0.711 173.768 174.600 -0.202 0.000 1.083 80 S CA -0.306 57.816 58.200 -0.129 0.000 0.978 80 S CB 2.391 65.529 63.200 -0.103 0.000 1.073 80 S HN 1.537 nan 8.310 nan 0.000 0.491 81 V N 1.525 121.209 119.914 -0.384 0.000 2.604 81 V HA 0.544 4.999 4.120 0.559 0.000 0.305 81 V C -1.066 174.784 176.094 -0.407 0.000 1.043 81 V CA -0.596 61.450 62.300 -0.423 0.000 0.888 81 V CB 1.849 33.282 31.823 -0.651 0.000 0.995 81 V HN 1.024 nan 8.190 nan 0.000 0.429 82 D N 2.352 122.602 120.400 -0.250 0.000 2.414 82 D HA 0.284 5.260 4.640 0.559 0.000 0.232 82 D C 0.584 176.786 176.300 -0.163 0.000 1.070 82 D CA -0.319 53.560 54.000 -0.202 0.000 0.839 82 D CB 1.467 42.188 40.800 -0.133 0.000 1.079 82 D HN 0.514 nan 8.370 nan 0.000 0.521 83 c N 3.300 121.778 118.600 -0.203 0.000 2.511 83 c HA 0.170 5.076 4.570 0.559 0.000 0.277 83 c C 2.281 176.360 174.090 -0.019 0.000 1.451 83 c CA 0.583 56.854 56.329 -0.097 0.000 1.735 83 c CB -1.573 40.867 42.510 -0.116 0.000 1.704 83 c HN 0.747 nan 8.230 nan 0.000 0.571 84 A N 1.069 123.849 122.820 -0.067 0.000 2.067 84 A HA -0.057 4.599 4.320 0.559 0.000 0.217 84 A C 2.177 179.772 177.584 0.017 0.000 1.156 84 A CA 2.105 54.145 52.037 0.006 0.000 0.683 84 A CB -0.382 18.606 19.000 -0.020 0.000 0.808 84 A HN 0.638 nan 8.150 nan 0.000 0.455 85 T N -4.468 110.082 114.554 -0.007 0.000 3.028 85 T HA 0.559 5.244 4.350 0.559 0.000 0.250 85 T C 0.898 175.599 174.700 0.002 0.000 0.979 85 T CA 0.571 62.670 62.100 -0.002 0.000 1.004 85 T CB -0.507 68.351 68.868 -0.017 0.000 1.120 85 T HN 0.571 nan 8.240 nan 0.000 0.482 86 A N 1.422 124.236 122.820 -0.010 0.000 2.351 86 A HA 0.777 5.433 4.320 0.559 0.000 0.257 86 A C 0.676 178.283 177.584 0.037 0.000 1.087 86 A CA -0.173 51.864 52.037 -0.001 0.000 0.798 86 A CB -0.081 18.901 19.000 -0.031 0.000 1.033 86 A HN 0.890 nan 8.150 nan 0.000 0.488 87 A N 1.743 124.588 122.820 0.043 0.000 2.915 87 A HA 0.456 5.111 4.320 0.559 0.000 0.292 87 A C 0.189 177.830 177.584 0.094 0.000 1.632 87 A CA -0.289 51.786 52.037 0.063 0.000 1.337 87 A CB -1.275 17.748 19.000 0.038 0.000 1.111 87 A HN 0.780 nan 8.150 nan 0.000 0.569 88 c N 2.260 120.947 118.600 0.144 0.000 2.459 88 c HA 0.624 5.530 4.570 0.559 0.000 0.374 88 c C 0.687 174.889 174.090 0.186 0.000 1.241 88 c CA -0.409 56.039 56.329 0.197 0.000 2.352 88 c CB 0.151 42.834 42.510 0.289 0.000 2.490 88 c HN 1.018 nan 8.230 nan 0.000 0.583 89 N N 0.300 119.118 118.700 0.197 0.000 2.732 89 N HA 0.669 5.745 4.740 0.559 0.000 0.259 89 N C -1.697 173.945 175.510 0.220 0.000 1.402 89 N CA -0.834 52.332 53.050 0.194 0.000 0.829 89 N CB 0.811 39.428 38.487 0.216 0.000 1.495 89 N HN 0.399 nan 8.380 nan 0.000 0.511 90 L N 0.287 121.640 121.223 0.215 0.000 2.296 90 L HA 0.852 5.528 4.340 0.559 0.000 0.286 90 L C -0.175 176.917 176.870 0.370 0.000 1.023 90 L CA -0.098 54.888 54.840 0.244 0.000 0.812 90 L CB 0.909 43.068 42.059 0.167 0.000 1.223 90 L HN 0.894 nan 8.230 nan 0.000 0.421 91 G N 3.281 112.270 108.800 0.316 0.000 2.571 91 G HA2 0.835 5.130 3.960 0.559 0.000 0.304 91 G HA3 0.835 5.130 3.960 0.559 0.000 0.304 91 G C -1.761 173.145 174.900 0.011 0.000 1.314 91 G CA -0.152 45.049 45.100 0.167 0.000 0.975 91 G HN 0.930 nan 8.290 nan 0.000 0.485 92 A N -0.199 122.404 122.820 -0.362 0.000 2.469 92 A HA 1.077 5.732 4.320 0.559 0.000 0.299 92 A C 0.214 177.665 177.584 -0.222 0.000 1.098 92 A CA -0.092 51.779 52.037 -0.277 0.000 0.737 92 A CB 1.969 20.665 19.000 -0.506 0.000 1.312 92 A HN 2.406 nan 8.150 nan 0.000 0.414 93 G N 0.076 108.886 108.800 0.017 0.000 2.341 93 G HA2 0.538 4.834 3.960 0.559 0.000 0.293 93 G HA3 0.538 4.834 3.960 0.559 0.000 0.293 93 G C -1.578 173.490 174.900 0.281 0.000 1.298 93 G CA 0.021 45.210 45.100 0.148 0.000 0.868 93 G HN 1.912 nan 8.290 nan 0.000 0.540 94 N N -2.585 116.235 118.700 0.200 0.000 3.243 94 N HA 0.511 5.587 4.740 0.559 0.000 0.280 94 N C 0.923 176.449 175.510 0.028 0.000 1.545 94 N CA 0.240 53.342 53.050 0.088 0.000 0.854 94 N CB 0.673 39.055 38.487 -0.175 0.000 1.612 94 N HN 0.428 nan 8.380 nan 0.000 0.577 95 S N -1.504 114.188 115.700 -0.012 0.000 2.402 95 S HA -0.017 4.788 4.470 0.559 0.000 0.233 95 S C 1.463 176.056 174.600 -0.012 0.000 1.030 95 S CA 1.758 59.947 58.200 -0.020 0.000 1.003 95 S CB -0.887 62.292 63.200 -0.035 0.000 0.813 95 S HN 0.751 nan 8.310 nan 0.000 0.477 96 G N -0.658 108.128 108.800 -0.022 0.000 2.744 96 G HA2 0.373 4.668 3.960 0.559 0.000 0.211 96 G HA3 0.373 4.668 3.960 0.559 0.000 0.211 96 G C 0.015 174.939 174.900 0.039 0.000 1.146 96 G CA 0.141 45.240 45.100 -0.002 0.000 0.787 96 G HN 0.399 nan 8.290 nan 0.000 0.534 97 L N -0.330 120.941 121.223 0.079 0.000 2.611 97 L HA 0.475 5.150 4.340 0.559 0.000 0.260 97 L C -2.400 174.531 176.870 0.103 0.000 0.924 97 L CA -0.902 53.999 54.840 0.103 0.000 0.901 97 L CB 2.473 44.623 42.059 0.151 0.000 1.369 97 L HN -0.127 nan 8.230 nan 0.000 0.415 98 D N 4.378 124.800 120.400 0.037 0.000 2.317 98 D HA 0.309 5.284 4.640 0.559 0.000 0.234 98 D C 0.816 177.064 176.300 -0.085 0.000 1.112 98 D CA -0.147 53.841 54.000 -0.020 0.000 0.840 98 D CB 1.352 42.143 40.800 -0.014 0.000 1.078 98 D HN 0.743 nan 8.370 nan 0.000 0.486 99 L N 2.929 124.031 121.223 -0.202 0.000 2.478 99 L HA 0.210 4.886 4.340 0.559 0.000 0.223 99 L C 1.457 178.177 176.870 -0.250 0.000 1.140 99 L CA 0.449 55.107 54.840 -0.303 0.000 0.842 99 L CB -0.542 41.177 42.059 -0.567 0.000 0.953 99 L HN 0.643 nan 8.230 nan 0.000 0.452 100 G N -1.037 107.604 108.800 -0.265 0.000 2.371 100 G HA2 -0.055 4.240 3.960 0.559 0.000 0.663 100 G HA3 -0.055 4.240 3.960 0.559 0.000 0.663 100 G C -1.194 173.613 174.900 -0.155 0.000 1.311 100 G CA -0.961 44.088 45.100 -0.084 0.000 0.985 100 G HN 0.109 nan 8.290 nan 0.000 0.566 101 H N -1.292 117.947 119.070 0.281 0.000 2.600 101 H HA 0.635 5.537 4.556 0.578 0.000 0.357 101 H C -0.917 174.529 175.328 0.198 0.000 1.106 101 H CA -0.483 55.725 56.048 0.266 0.000 1.193 101 H CB 2.171 32.024 29.762 0.152 0.000 1.594 101 H HN 0.484 nan 8.280 nan 0.000 0.526 102 V N 1.924 121.990 119.914 0.252 0.000 2.483 102 V HA 0.379 4.835 4.120 0.559 0.000 0.297 102 V C 0.381 176.518 176.094 0.070 0.000 1.027 102 V CA -0.914 61.420 62.300 0.057 0.000 0.855 102 V CB 1.336 33.063 31.823 -0.159 0.000 0.995 102 V HN 0.938 nan 8.190 nan 0.000 0.424 103 A N 6.264 129.115 122.820 0.053 0.000 2.462 103 A HA 0.697 5.353 4.320 0.559 0.000 0.243 103 A C -0.385 177.206 177.584 0.011 0.000 1.076 103 A CA -0.017 52.051 52.037 0.051 0.000 0.773 103 A CB 0.145 19.168 19.000 0.038 0.000 1.010 103 A HN 0.808 nan 8.150 nan 0.000 0.493 104 L N 1.721 122.965 121.223 0.035 0.000 2.334 104 L HA 0.590 5.265 4.340 0.559 0.000 0.276 104 L C -0.123 176.734 176.870 -0.021 0.000 1.014 104 L CA -0.398 54.418 54.840 -0.040 0.000 0.815 104 L CB 2.183 44.253 42.059 0.019 0.000 1.268 104 L HN 0.671 nan 8.230 nan 0.000 0.428 105 T N 1.812 116.266 114.554 -0.165 0.000 2.881 105 T HA 0.597 5.282 4.350 0.559 0.000 0.290 105 T C -0.625 173.946 174.700 -0.215 0.000 1.000 105 T CA -0.360 61.706 62.100 -0.057 0.000 0.978 105 T CB 1.157 70.007 68.868 -0.031 0.000 0.997 105 T HN 0.120 nan 8.240 nan 0.000 0.443 106 F N 0.000 119.960 119.950 0.017 0.000 2.286 106 F HA 0.000 4.858 4.527 0.552 0.000 0.279 106 F CA 0.000 58.010 58.000 0.016 0.000 1.383 106 F CB 0.000 39.015 39.000 0.024 0.000 1.145 106 F HN 0.000 nan 8.300 nan 0.000 0.574