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 2x3d_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1 M N 1.604 121.206 119.600 0.003 0.000 2.382 1 M HA 0.571 5.051 4.480 -0.001 0.000 0.247 1 M C 1.774 178.077 176.300 0.005 0.000 1.104 1 M CA 0.632 55.934 55.300 0.004 0.000 1.030 1 M CB -0.398 32.204 32.600 0.003 0.000 1.424 1 M HN 1.532 nan 8.290 nan 0.000 0.486 2 A N 0.333 123.155 122.820 0.004 0.000 5.391 2 A HA -0.253 4.067 4.320 -0.001 0.000 0.315 2 A C 0.358 177.943 177.584 0.002 0.000 1.874 2 A CA 1.110 53.149 52.037 0.004 0.000 0.714 2 A CB -1.643 17.363 19.000 0.011 0.000 1.335 2 A HN 0.282 nan 8.150 nan 0.000 0.382 3 I N 1.551 122.125 120.570 0.007 0.000 2.441 3 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 3 I C 1.448 177.570 176.117 0.008 0.000 1.049 3 I CA 0.253 61.555 61.300 0.003 0.000 1.381 3 I CB 0.995 39.001 38.000 0.011 0.000 1.409 3 I HN 0.611 nan 8.210 nan 0.000 0.523 4 R N 4.130 124.631 120.500 0.001 0.000 2.225 4 R HA 0.263 4.603 4.340 -0.001 0.000 0.194 4 R C 0.616 176.920 176.300 0.006 0.000 0.949 4 R CA 0.208 56.310 56.100 0.004 0.000 1.088 4 R CB 0.526 30.826 30.300 -0.000 0.000 1.106 4 R HN 0.532 nan 8.270 nan 0.000 0.566 5 R N 0.503 121.003 120.500 0.000 0.000 2.564 5 R HA 0.468 4.807 4.340 -0.001 0.000 0.284 5 R C -1.538 174.760 176.300 -0.004 0.000 1.031 5 R CA -0.445 55.656 56.100 0.003 0.000 0.904 5 R CB 1.337 31.637 30.300 -0.001 0.000 1.199 5 R HN -0.061 nan 8.270 nan 0.000 0.443 6 L N 4.189 125.419 121.223 0.012 0.000 2.356 6 L HA 0.535 4.875 4.340 -0.001 0.000 0.277 6 L C -0.817 176.066 176.870 0.023 0.000 0.996 6 L CA -1.076 53.771 54.840 0.011 0.000 0.822 6 L CB 2.314 44.408 42.059 0.059 0.000 1.256 6 L HN 0.301 nan 8.230 nan 0.000 0.413 7 V N 5.124 125.044 119.914 0.010 0.000 2.334 7 V HA 0.438 4.558 4.120 -0.001 0.000 0.281 7 V C -0.083 176.029 176.094 0.030 0.000 1.016 7 V CA -0.351 61.961 62.300 0.020 0.000 0.832 7 V CB 1.490 33.318 31.823 0.009 0.000 0.999 7 V HN 0.504 nan 8.190 nan 0.000 0.439 8 L N 3.605 124.859 121.223 0.052 0.000 2.329 8 L HA 0.606 4.946 4.340 -0.001 0.000 0.279 8 L C -0.440 176.471 176.870 0.068 0.000 1.014 8 L CA -0.593 54.290 54.840 0.072 0.000 0.814 8 L CB 2.020 44.142 42.059 0.104 0.000 1.257 8 L HN 0.468 nan 8.230 nan 0.000 0.424 9 D N 2.750 123.199 120.400 0.081 0.000 2.347 9 D HA 0.415 5.055 4.640 -0.001 0.000 0.235 9 D C -0.971 175.402 176.300 0.121 0.000 1.149 9 D CA -0.081 53.982 54.000 0.104 0.000 0.850 9 D CB 1.446 42.339 40.800 0.154 0.000 1.061 9 D HN 0.074 nan 8.370 nan 0.000 0.487 10 V N 4.668 124.633 119.914 0.084 0.000 2.680 10 V HA 0.422 4.541 4.120 -0.001 0.000 0.309 10 V C 0.104 176.223 176.094 0.043 0.000 1.052 10 V CA -0.866 61.476 62.300 0.070 0.000 0.908 10 V CB 1.996 33.850 31.823 0.052 0.000 1.001 10 V HN 0.447 nan 8.190 nan 0.000 0.431 11 L N 4.293 125.538 121.223 0.037 0.000 2.295 11 L HA 0.644 4.984 4.340 -0.001 0.000 0.285 11 L C -0.165 176.710 176.870 0.009 0.000 1.035 11 L CA -0.244 54.602 54.840 0.009 0.000 0.806 11 L CB 1.485 43.544 42.059 -0.000 0.000 1.214 11 L HN 0.573 nan 8.230 nan 0.000 0.426 12 K N 4.162 124.563 120.400 0.001 0.000 2.464 12 K HA 0.543 4.862 4.320 -0.001 0.000 0.253 12 K C -2.699 173.899 176.600 -0.003 0.000 0.933 12 K CA -1.918 54.370 56.287 0.001 0.000 0.801 12 K CB 2.607 35.109 32.500 0.003 0.000 1.271 12 K HN 0.109 nan 8.250 nan 0.000 0.430 13 P HA 0.028 nan 4.420 nan 0.000 0.268 13 P C 0.606 177.904 177.300 -0.004 0.000 1.204 13 P CA 0.099 63.196 63.100 -0.004 0.000 0.768 13 P CB 0.452 32.150 31.700 -0.003 0.000 0.842 14 I N 2.401 122.968 120.570 -0.005 0.000 2.381 14 I HA -0.238 3.932 4.170 -0.001 0.000 0.255 14 I C 0.915 177.031 176.117 -0.003 0.000 1.140 14 I CA 1.466 62.764 61.300 -0.004 0.000 1.404 14 I CB 0.043 38.040 38.000 -0.005 0.000 1.075 14 I HN 0.434 nan 8.210 nan 0.000 0.433 15 R N -1.091 119.408 120.500 -0.003 0.000 2.808 15 R HA 0.758 5.098 4.340 -0.001 0.000 0.272 15 R C -0.180 176.119 176.300 -0.002 0.000 0.995 15 R CA -0.327 55.771 56.100 -0.002 0.000 0.917 15 R CB 1.356 31.654 30.300 -0.002 0.000 1.217 15 R HN 0.012 nan 8.270 nan 0.000 0.471 16 G N 0.200 108.999 108.800 -0.002 0.000 2.174 16 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.070 16 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.070 16 G C -1.116 173.782 174.900 -0.002 0.000 1.120 16 G CA -0.423 44.676 45.100 -0.002 0.000 1.194 16 G HN 0.653 nan 8.290 nan 0.000 0.435 17 T N 2.317 116.869 114.554 -0.002 0.000 2.784 17 T HA 0.478 4.827 4.350 -0.001 0.000 0.291 17 T C 1.056 175.755 174.700 -0.001 0.000 0.942 17 T CA 0.786 62.885 62.100 -0.002 0.000 1.161 17 T CB 0.685 69.551 68.868 -0.003 0.000 0.885 17 T HN 1.394 nan 8.240 nan 0.000 0.534 18 S N 3.469 119.169 115.700 -0.001 0.000 2.573 18 S HA 0.101 4.570 4.470 -0.001 0.000 0.277 18 S C 1.687 176.288 174.600 0.001 0.000 1.346 18 S CA -0.759 57.441 58.200 0.000 0.000 1.034 18 S CB -0.007 63.193 63.200 0.000 0.000 0.879 18 S HN 0.729 nan 8.310 nan 0.000 0.528 19 I N 0.362 120.933 120.570 0.002 0.000 2.614 19 I HA -0.022 4.148 4.170 -0.001 0.000 0.258 19 I C 1.597 177.716 176.117 0.003 0.000 1.189 19 I CA 0.719 62.021 61.300 0.003 0.000 1.462 19 I CB -0.525 37.478 38.000 0.005 0.000 1.092 19 I HN 0.458 nan 8.210 nan 0.000 0.442 20 V N 2.114 122.030 119.914 0.003 0.000 2.270 20 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 20 V C 2.301 178.396 176.094 0.002 0.000 1.043 20 V CA 2.309 64.610 62.300 0.003 0.000 1.014 20 V CB -0.818 31.006 31.823 0.002 0.000 0.645 20 V HN 0.445 nan 8.190 nan 0.000 0.447 21 D N -0.091 120.310 120.400 0.001 0.000 2.149 21 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 21 D C 1.998 178.298 176.300 0.000 0.000 0.990 21 D CA 1.167 55.167 54.000 0.000 0.000 0.839 21 D CB -0.158 40.642 40.800 -0.001 0.000 0.948 21 D HN 0.317 nan 8.370 nan 0.000 0.460 22 L N 1.108 122.332 121.223 0.001 0.000 2.056 22 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 22 L C 2.202 179.073 176.870 0.003 0.000 1.078 22 L CA 1.665 56.505 54.840 0.001 0.000 0.749 22 L CB -0.769 41.291 42.059 0.002 0.000 0.901 22 L HN -0.053 nan 8.230 nan 0.000 0.433 23 A N -0.872 121.950 122.820 0.005 0.000 1.902 23 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 23 A C 2.313 179.900 177.584 0.005 0.000 1.181 23 A CA 1.735 53.776 52.037 0.006 0.000 0.623 23 A CB -0.688 18.316 19.000 0.007 0.000 0.818 23 A HN 0.623 nan 8.150 nan 0.000 0.443 24 E N -0.238 119.964 120.200 0.003 0.000 2.031 24 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 24 E C 2.249 178.850 176.600 0.002 0.000 0.994 24 E CA 1.167 57.568 56.400 0.003 0.000 0.800 24 E CB -0.132 29.569 29.700 0.002 0.000 0.752 24 E HN 0.588 nan 8.360 nan 0.000 0.447 25 R N 0.233 120.734 120.500 0.000 0.000 2.094 25 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 25 R C 2.572 178.872 176.300 -0.000 0.000 1.137 25 R CA 1.951 58.050 56.100 -0.001 0.000 0.943 25 R CB -0.521 29.776 30.300 -0.004 0.000 0.850 25 R HN 0.306 nan 8.270 nan 0.000 0.433 26 I N 0.871 121.442 120.570 0.001 0.000 2.208 26 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 26 I C 2.506 178.627 176.117 0.007 0.000 1.097 26 I CA 1.691 62.994 61.300 0.004 0.000 1.363 26 I CB -0.445 37.560 38.000 0.008 0.000 1.051 26 I HN 0.285 nan 8.210 nan 0.000 0.413 27 S N 0.463 116.167 115.700 0.007 0.000 2.474 27 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 27 S C 1.745 176.349 174.600 0.006 0.000 0.997 27 S CA 0.740 58.944 58.200 0.008 0.000 0.949 27 S CB -0.339 62.865 63.200 0.007 0.000 0.766 27 S HN 0.452 nan 8.310 nan 0.000 0.517 28 K N 0.469 120.871 120.400 0.004 0.000 2.426 28 K HA 0.302 4.622 4.320 -0.001 0.000 0.193 28 K C 0.158 176.759 176.600 0.003 0.000 1.028 28 K CA -0.124 56.165 56.287 0.003 0.000 1.047 28 K CB -0.120 32.380 32.500 0.001 0.000 0.821 28 K HN 0.417 nan 8.250 nan 0.000 0.513 29 L N 1.922 123.148 121.223 0.004 0.000 2.467 29 L HA 0.011 4.351 4.340 -0.001 0.000 0.270 29 L C 0.246 177.120 176.870 0.007 0.000 1.205 29 L CA -0.281 54.561 54.840 0.004 0.000 0.828 29 L CB 0.252 42.314 42.059 0.005 0.000 1.101 29 L HN 0.067 nan 8.230 nan 0.000 0.479 30 D N 1.683 122.087 120.400 0.007 0.000 2.458 30 D HA 0.188 4.827 4.640 -0.001 0.000 0.243 30 D C 1.023 177.331 176.300 0.012 0.000 1.146 30 D CA 1.349 55.354 54.000 0.009 0.000 0.877 30 D CB 1.195 42.000 40.800 0.008 0.000 1.176 30 D HN 0.797 nan 8.370 nan 0.000 0.461 31 G N 1.361 110.168 108.800 0.012 0.000 2.253 31 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.251 31 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.251 31 G C 0.425 175.334 174.900 0.015 0.000 0.998 31 G CA 0.118 45.227 45.100 0.014 0.000 0.621 31 G HN 0.534 nan 8.290 nan 0.000 0.524 32 V N 1.374 121.297 119.914 0.015 0.000 2.508 32 V HA 0.334 4.454 4.120 -0.001 0.000 0.281 32 V C 1.222 177.323 176.094 0.013 0.000 1.041 32 V CA 1.032 63.342 62.300 0.016 0.000 1.016 32 V CB 1.361 33.194 31.823 0.017 0.000 0.984 32 V HN 0.505 nan 8.190 nan 0.000 0.478 33 E N 2.991 123.198 120.200 0.012 0.000 2.447 33 E HA 0.337 4.687 4.350 -0.001 0.000 0.204 33 E C 0.781 177.387 176.600 0.010 0.000 0.977 33 E CA 0.438 56.844 56.400 0.010 0.000 0.950 33 E CB 1.143 30.849 29.700 0.009 0.000 0.975 33 E HN 0.837 nan 8.360 nan 0.000 0.496 34 G N 0.520 109.327 108.800 0.012 0.000 2.702 34 G HA2 0.434 4.393 3.960 -0.001 0.000 0.296 34 G HA3 0.434 4.393 3.960 -0.001 0.000 0.296 34 G C -1.492 173.416 174.900 0.014 0.000 1.463 34 G CA -0.530 44.577 45.100 0.011 0.000 0.890 34 G HN -0.044 nan 8.290 nan 0.000 0.534 35 V N 1.837 121.759 119.914 0.013 0.000 2.656 35 V HA 0.615 4.734 4.120 -0.001 0.000 0.307 35 V C -0.733 175.369 176.094 0.013 0.000 1.051 35 V CA -1.185 61.124 62.300 0.015 0.000 0.893 35 V CB 2.050 33.882 31.823 0.015 0.000 0.999 35 V HN 0.747 nan 8.190 nan 0.000 0.426 36 N N 4.504 123.213 118.700 0.015 0.000 2.483 36 N HA 0.509 5.248 4.740 -0.001 0.000 0.267 36 N C -1.375 174.144 175.510 0.015 0.000 0.998 36 N CA -0.331 52.727 53.050 0.013 0.000 0.918 36 N CB 1.508 40.002 38.487 0.012 0.000 1.215 36 N HN 0.672 nan 8.380 nan 0.000 0.500 37 I N 2.334 122.912 120.570 0.013 0.000 2.339 37 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 37 I C 0.076 176.200 176.117 0.011 0.000 0.994 37 I CA -0.555 60.753 61.300 0.014 0.000 1.191 37 I CB 1.556 39.564 38.000 0.013 0.000 1.343 37 I HN 0.483 nan 8.210 nan 0.000 0.458 38 S N 4.968 120.675 115.700 0.012 0.000 2.548 38 S HA 0.621 5.090 4.470 -0.001 0.000 0.286 38 S C -0.711 173.895 174.600 0.010 0.000 1.098 38 S CA -0.846 57.360 58.200 0.010 0.000 0.930 38 S CB 1.993 65.199 63.200 0.009 0.000 1.070 38 S HN 0.222 nan 8.310 nan 0.000 0.480 39 V N 3.216 123.134 119.914 0.007 0.000 2.455 39 V HA 0.268 4.388 4.120 -0.001 0.000 0.273 39 V C 1.678 177.774 176.094 0.005 0.000 1.045 39 V CA 0.383 62.686 62.300 0.005 0.000 0.976 39 V CB 0.477 32.302 31.823 0.002 0.000 0.993 39 V HN 1.199 nan 8.190 nan 0.000 0.475 40 T N 0.289 114.846 114.554 0.004 0.000 3.021 40 T HA 0.140 4.490 4.350 -0.001 0.000 0.245 40 T C 0.282 174.982 174.700 -0.001 0.000 1.028 40 T CA 0.649 62.752 62.100 0.004 0.000 1.139 40 T CB 0.200 69.072 68.868 0.008 0.000 0.884 40 T HN 0.752 nan 8.240 nan 0.000 0.457 41 D N 0.686 121.083 120.400 -0.005 0.000 2.692 41 D HA 0.469 5.109 4.640 -0.001 0.000 0.290 41 D C -1.062 175.232 176.300 -0.011 0.000 1.281 41 D CA -0.944 53.051 54.000 -0.008 0.000 0.804 41 D CB 1.026 41.819 40.800 -0.012 0.000 1.331 41 D HN 0.532 nan 8.370 nan 0.000 0.432 42 M N -0.902 118.692 119.600 -0.012 0.000 2.325 42 M HA 0.491 4.971 4.480 -0.001 0.000 0.285 42 M C -1.735 174.558 176.300 -0.013 0.000 1.119 42 M CA -0.814 54.478 55.300 -0.013 0.000 0.959 42 M CB 2.750 35.345 32.600 -0.009 0.000 1.737 42 M HN 0.086 nan 8.290 nan 0.000 0.486 43 D N 1.839 122.230 120.400 -0.016 0.000 2.376 43 D HA 0.192 4.832 4.640 -0.001 0.000 0.268 43 D C 1.598 177.892 176.300 -0.011 0.000 1.252 43 D CA 0.129 54.121 54.000 -0.014 0.000 1.041 43 D CB 1.168 41.957 40.800 -0.018 0.000 1.109 43 D HN 0.646 nan 8.370 nan 0.000 0.552 44 V N -1.541 118.367 119.914 -0.010 0.000 2.427 44 V HA -0.151 3.968 4.120 -0.001 0.000 0.248 44 V C 1.599 177.689 176.094 -0.007 0.000 1.051 44 V CA 2.094 64.390 62.300 -0.007 0.000 1.048 44 V CB -0.774 31.045 31.823 -0.007 0.000 0.666 44 V HN 0.699 nan 8.190 nan 0.000 0.456 45 E N 1.359 121.554 120.200 -0.009 0.000 2.514 45 E HA 0.179 4.529 4.350 -0.001 0.000 0.215 45 E C 0.748 177.343 176.600 -0.009 0.000 0.946 45 E CA 0.519 56.915 56.400 -0.008 0.000 1.038 45 E CB 0.508 30.204 29.700 -0.007 0.000 1.069 45 E HN 0.684 nan 8.360 nan 0.000 0.503 46 T N -1.267 113.280 114.554 -0.012 0.000 2.906 46 T HA 0.611 4.961 4.350 -0.001 0.000 0.295 46 T C -0.609 174.082 174.700 -0.014 0.000 1.061 46 T CA -0.850 61.242 62.100 -0.014 0.000 1.000 46 T CB 2.145 71.002 68.868 -0.019 0.000 1.103 46 T HN 0.100 nan 8.240 nan 0.000 0.486 47 M N 2.036 121.629 119.600 -0.012 0.000 2.294 47 M HA 0.595 5.075 4.480 -0.001 0.000 0.335 47 M C 0.041 176.334 176.300 -0.012 0.000 1.079 47 M CA -0.500 54.794 55.300 -0.010 0.000 0.982 47 M CB 1.431 34.029 32.600 -0.005 0.000 1.651 47 M HN 1.036 nan 8.290 nan 0.000 0.437 48 G N 5.872 114.664 108.800 -0.014 0.000 2.319 48 G HA2 0.614 4.574 3.960 -0.001 0.000 0.308 48 G HA3 0.614 4.574 3.960 -0.001 0.000 0.308 48 G C -1.185 173.716 174.900 0.001 0.000 1.117 48 G CA -0.522 44.570 45.100 -0.013 0.000 0.903 48 G HN 0.685 nan 8.290 nan 0.000 0.436 49 L N 2.017 123.246 121.223 0.011 0.000 2.362 49 L HA 0.551 4.891 4.340 -0.001 0.000 0.271 49 L C -0.321 176.566 176.870 0.028 0.000 1.002 49 L CA -1.075 53.775 54.840 0.018 0.000 0.818 49 L CB 2.504 44.574 42.059 0.018 0.000 1.298 49 L HN 0.392 nan 8.230 nan 0.000 0.420 50 M N 4.031 123.646 119.600 0.026 0.000 2.101 50 M HA 0.488 4.968 4.480 -0.001 0.000 0.340 50 M C -0.955 175.363 176.300 0.029 0.000 1.057 50 M CA -0.035 55.284 55.300 0.031 0.000 0.984 50 M CB 0.758 33.373 32.600 0.026 0.000 1.560 50 M HN 0.321 nan 8.290 nan 0.000 0.435 51 I N 6.593 127.184 120.570 0.036 0.000 2.328 51 I HA 0.368 4.538 4.170 -0.001 0.000 0.287 51 I C -0.719 175.420 176.117 0.036 0.000 1.012 51 I CA -0.394 60.926 61.300 0.035 0.000 1.195 51 I CB 0.725 38.749 38.000 0.040 0.000 1.350 51 I HN 0.606 nan 8.210 nan 0.000 0.464 52 I N 7.502 128.089 120.570 0.029 0.000 2.312 52 I HA 0.414 4.583 4.170 -0.001 0.000 0.290 52 I C -0.195 175.938 176.117 0.027 0.000 1.008 52 I CA -0.425 60.891 61.300 0.026 0.000 1.226 52 I CB 1.149 39.160 38.000 0.019 0.000 1.371 52 I HN 0.388 nan 8.210 nan 0.000 0.468 53 I N 6.316 126.905 120.570 0.033 0.000 2.378 53 I HA 0.404 4.574 4.170 -0.001 0.000 0.291 53 I C -0.165 175.969 176.117 0.027 0.000 0.992 53 I CA -0.537 60.782 61.300 0.033 0.000 1.154 53 I CB 1.585 39.614 38.000 0.048 0.000 1.315 53 I HN 0.558 nan 8.210 nan 0.000 0.448 54 E N 3.772 123.985 120.200 0.021 0.000 2.256 54 E HA 0.801 5.151 4.350 -0.001 0.000 0.267 54 E C -0.179 176.431 176.600 0.017 0.000 0.892 54 E CA -0.707 55.703 56.400 0.017 0.000 0.775 54 E CB 2.999 32.706 29.700 0.012 0.000 1.207 54 E HN 0.858 nan 8.360 nan 0.000 0.420 55 G N 0.612 109.421 108.800 0.015 0.000 2.441 55 G HA2 0.238 4.197 3.960 -0.001 0.000 0.225 55 G HA3 0.238 4.197 3.960 -0.001 0.000 0.225 55 G C -1.283 173.625 174.900 0.013 0.000 1.200 55 G CA -0.513 44.596 45.100 0.014 0.000 0.947 55 G HN 0.373 nan 8.290 nan 0.000 0.484 56 T N 1.020 115.582 114.554 0.014 0.000 2.881 56 T HA 0.541 4.891 4.350 -0.001 0.000 0.290 56 T C 0.443 175.152 174.700 0.015 0.000 1.000 56 T CA 0.614 62.722 62.100 0.012 0.000 0.978 56 T CB 1.318 70.191 68.868 0.009 0.000 0.997 56 T HN 2.214 nan 8.240 nan 0.000 0.443 57 S N 2.063 117.772 115.700 0.015 0.000 3.378 57 S HA -0.183 4.286 4.470 -0.001 0.000 0.365 57 S C 0.220 174.838 174.600 0.029 0.000 0.951 57 S CA 0.076 58.288 58.200 0.020 0.000 1.274 57 S CB -2.050 61.160 63.200 0.016 0.000 0.915 57 S HN 0.680 nan 8.310 nan 0.000 0.513 58 L N 1.276 122.520 121.223 0.036 0.000 2.499 58 L HA 0.190 4.530 4.340 -0.001 0.000 0.273 58 L C 1.127 178.040 176.870 0.073 0.000 1.195 58 L CA -0.033 54.838 54.840 0.052 0.000 0.882 58 L CB 0.167 42.263 42.059 0.062 0.000 1.133 58 L HN 0.491 nan 8.230 nan 0.000 0.483 59 N N 2.725 121.466 118.700 0.069 0.000 2.469 59 N HA -0.008 4.732 4.740 -0.001 0.000 0.239 59 N C 0.500 176.076 175.510 0.111 0.000 1.053 59 N CA -0.143 52.954 53.050 0.078 0.000 0.937 59 N CB 0.570 39.080 38.487 0.038 0.000 1.163 59 N HN 0.495 nan 8.380 nan 0.000 0.509 60 F N 3.907 123.857 119.950 -0.000 0.000 2.171 60 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 60 F C 1.449 177.249 175.800 0.000 0.000 1.090 60 F CA 1.354 59.354 58.000 -0.000 0.000 1.293 60 F CB 0.204 39.203 39.000 -0.001 0.000 1.013 60 F HN 0.430 nan 8.300 nan 0.000 0.486 61 D N 0.479 120.831 120.400 -0.080 0.000 2.104 61 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 61 D C 1.897 178.092 176.300 -0.175 0.000 0.994 61 D CA 1.717 55.617 54.000 -0.166 0.000 0.830 61 D CB -0.547 40.228 40.800 -0.041 0.000 0.959 61 D HN 0.319 nan 8.370 nan 0.000 0.452 62 D N 0.267 120.609 120.400 -0.096 0.000 2.097 62 D HA -0.091 4.548 4.640 -0.001 0.000 0.195 62 D C 2.350 178.587 176.300 -0.106 0.000 0.989 62 D CA 0.421 54.374 54.000 -0.077 0.000 0.827 62 D CB -0.300 40.479 40.800 -0.034 0.000 0.966 62 D HN 0.277 nan 8.370 nan 0.000 0.456 63 I N 0.674 121.170 120.570 -0.124 0.000 2.179 63 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 63 I C 2.639 178.638 176.117 -0.195 0.000 1.088 63 I CA 0.907 62.138 61.300 -0.115 0.000 1.357 63 I CB -0.185 37.788 38.000 -0.046 0.000 1.051 63 I HN -0.054 nan 8.210 nan 0.000 0.409 64 R N 1.601 121.862 120.500 -0.398 0.000 2.081 64 R HA -0.234 4.106 4.340 -0.001 0.000 0.235 64 R C 2.310 178.485 176.300 -0.209 0.000 1.131 64 R CA 1.778 57.639 56.100 -0.399 0.000 0.960 64 R CB -0.241 29.651 30.300 -0.679 0.000 0.856 64 R HN 0.216 nan 8.270 nan 0.000 0.436 65 K N 0.369 120.663 120.400 -0.177 0.000 2.057 65 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 65 K C 2.216 178.770 176.600 -0.076 0.000 1.049 65 K CA 1.876 58.100 56.287 -0.105 0.000 0.931 65 K CB -0.141 32.308 32.500 -0.085 0.000 0.714 65 K HN 0.267 nan 8.250 nan 0.000 0.440 66 M N 0.733 120.289 119.600 -0.074 0.000 2.117 66 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 66 M C 1.762 178.037 176.300 -0.042 0.000 1.065 66 M CA 1.420 56.691 55.300 -0.049 0.000 1.114 66 M CB 0.007 32.583 32.600 -0.041 0.000 1.361 66 M HN 0.140 nan 8.290 nan 0.000 0.408 67 L N -0.043 121.149 121.223 -0.052 0.000 2.046 67 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 67 L C 2.320 179.172 176.870 -0.030 0.000 1.077 67 L CA 1.495 56.313 54.840 -0.036 0.000 0.747 67 L CB -0.799 41.238 42.059 -0.036 0.000 0.896 67 L HN 0.382 nan 8.230 nan 0.000 0.432 68 E N 0.136 120.311 120.200 -0.042 0.000 2.051 68 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 68 E C 2.082 178.668 176.600 -0.023 0.000 0.991 68 E CA 1.350 57.732 56.400 -0.031 0.000 0.799 68 E CB -0.086 29.590 29.700 -0.039 0.000 0.748 68 E HN 0.507 nan 8.360 nan 0.000 0.449 69 E N 0.513 120.697 120.200 -0.027 0.000 2.160 69 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 69 E C 1.430 178.021 176.600 -0.015 0.000 0.991 69 E CA 0.751 57.139 56.400 -0.020 0.000 0.810 69 E CB 0.088 29.775 29.700 -0.022 0.000 0.742 69 E HN 0.174 nan 8.360 nan 0.000 0.466 70 E N -0.583 119.608 120.200 -0.015 0.000 2.445 70 E HA 0.046 4.396 4.350 -0.001 0.000 0.189 70 E C 0.949 177.545 176.600 -0.008 0.000 1.069 70 E CA 0.512 56.906 56.400 -0.010 0.000 0.871 70 E CB 0.764 30.458 29.700 -0.010 0.000 0.991 70 E HN 0.380 nan 8.360 nan 0.000 0.481 71 G N 0.860 109.655 108.800 -0.008 0.000 2.143 71 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.249 71 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.249 71 G C 0.434 175.332 174.900 -0.002 0.000 0.981 71 G CA 0.229 45.325 45.100 -0.005 0.000 0.665 71 G HN 0.334 nan 8.290 nan 0.000 0.528 72 C N 0.532 119.830 119.300 -0.003 0.000 2.351 72 C HA 0.916 5.376 4.460 -0.001 0.000 0.359 72 C C 0.899 175.894 174.990 0.008 0.000 1.193 72 C CA 0.150 59.170 59.018 0.004 0.000 2.270 72 C CB 1.179 28.922 27.740 0.005 0.000 2.369 72 C HN 1.242 nan 8.230 nan 0.000 0.553 73 A N 1.785 124.618 122.820 0.021 0.000 2.355 73 A HA 0.781 5.101 4.320 -0.001 0.000 0.317 73 A C -0.691 176.929 177.584 0.061 0.000 1.094 73 A CA -0.451 51.608 52.037 0.035 0.000 0.764 73 A CB 0.449 19.474 19.000 0.042 0.000 1.230 73 A HN 0.821 nan 8.150 nan 0.000 0.448 74 I N 3.508 124.119 120.570 0.068 0.000 2.322 74 I HA 0.083 4.253 4.170 -0.001 0.000 0.292 74 I C 1.501 177.692 176.117 0.124 0.000 1.060 74 I CA -0.082 61.277 61.300 0.099 0.000 1.309 74 I CB 0.569 38.637 38.000 0.114 0.000 1.415 74 I HN 0.981 nan 8.210 nan 0.000 0.492 75 H N 4.739 123.831 119.070 0.037 0.000 2.403 75 H HA 0.036 4.591 4.556 -0.000 0.000 0.298 75 H C 0.446 175.794 175.328 0.033 0.000 1.059 75 H CA 0.761 56.826 56.048 0.029 0.000 1.363 75 H CB 0.765 30.539 29.762 0.021 0.000 1.410 75 H HN 0.557 nan 8.280 nan 0.000 0.528 76 S N -0.194 115.483 115.700 -0.038 0.000 2.548 76 S HA 0.301 4.770 4.470 -0.001 0.000 0.278 76 S C -1.184 173.413 174.600 -0.004 0.000 1.150 76 S CA -0.796 57.345 58.200 -0.099 0.000 0.907 76 S CB 0.894 63.998 63.200 -0.160 0.000 1.108 76 S HN 0.255 nan 8.310 nan 0.000 0.459 77 I N 4.604 125.162 120.570 -0.021 0.000 2.281 77 I HA 0.264 4.434 4.170 -0.001 0.000 0.293 77 I C 0.358 176.448 176.117 -0.044 0.000 1.085 77 I CA -0.423 60.859 61.300 -0.031 0.000 1.257 77 I CB 0.780 38.718 38.000 -0.104 0.000 1.430 77 I HN 0.634 nan 8.210 nan 0.000 0.489 78 D N 4.160 124.548 120.400 -0.021 0.000 2.194 78 D HA -0.035 4.605 4.640 -0.001 0.000 0.204 78 D C 0.669 176.953 176.300 -0.027 0.000 0.964 78 D CA 1.124 55.113 54.000 -0.019 0.000 0.846 78 D CB 0.446 41.247 40.800 0.002 0.000 0.962 78 D HN 0.638 nan 8.370 nan 0.000 0.490 79 E N -0.246 119.934 120.200 -0.033 0.000 2.363 79 E HA 0.410 4.760 4.350 -0.001 0.000 0.281 79 E C -1.966 174.603 176.600 -0.052 0.000 0.953 79 E CA -0.619 55.759 56.400 -0.037 0.000 0.778 79 E CB 2.473 32.160 29.700 -0.021 0.000 1.220 79 E HN -0.187 nan 8.360 nan 0.000 0.431 80 V N 4.041 123.918 119.914 -0.061 0.000 2.841 80 V HA 0.689 4.809 4.120 -0.001 0.000 0.310 80 V C -1.681 174.383 176.094 -0.049 0.000 1.090 80 V CA -0.393 61.864 62.300 -0.071 0.000 0.930 80 V CB 1.975 33.726 31.823 -0.120 0.000 1.014 80 V HN 0.548 nan 8.190 nan 0.000 0.425 81 V N 5.145 125.037 119.914 -0.037 0.000 2.540 81 V HA 0.773 4.893 4.120 -0.001 0.000 0.302 81 V C -0.141 175.939 176.094 -0.023 0.000 1.035 81 V CA -0.207 62.077 62.300 -0.026 0.000 0.873 81 V CB 1.836 33.650 31.823 -0.016 0.000 0.992 81 V HN 0.986 nan 8.190 nan 0.000 0.428 82 S N 2.426 118.113 115.700 -0.022 0.000 2.549 82 S HA 0.958 5.428 4.470 -0.001 0.000 0.280 82 S C -0.135 174.458 174.600 -0.012 0.000 1.109 82 S CA 0.527 58.717 58.200 -0.017 0.000 0.905 82 S CB 1.736 64.922 63.200 -0.023 0.000 1.081 82 S HN 1.966 nan 8.310 nan 0.000 0.477 83 G N 3.539 112.335 108.800 -0.007 0.000 2.352 83 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.324 83 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.324 83 G C -0.090 174.808 174.900 -0.003 0.000 1.249 83 G CA -0.121 44.975 45.100 -0.005 0.000 1.053 83 G HN 0.588 nan 8.290 nan 0.000 0.492 84 N N 0.773 119.471 118.700 -0.003 0.000 2.270 84 N HA 0.041 4.781 4.740 -0.001 0.000 0.181 84 N C 1.215 176.725 175.510 -0.001 0.000 1.016 84 N CA 1.817 54.866 53.050 -0.001 0.000 0.870 84 N CB -0.234 38.252 38.487 -0.001 0.000 0.979 84 N HN 0.863 nan 8.380 nan 0.000 0.431 85 R N -0.903 119.596 120.500 -0.002 0.000 2.799 85 R HA 0.442 4.782 4.340 -0.001 0.000 0.270 85 R C -0.872 175.426 176.300 -0.003 0.000 1.010 85 R CA -0.794 55.305 56.100 -0.002 0.000 0.916 85 R CB 1.073 31.372 30.300 -0.002 0.000 1.228 85 R HN -0.278 nan 8.270 nan 0.000 0.469 86 I N 2.613 123.181 120.570 -0.003 0.000 2.517 86 I HA 0.110 4.279 4.170 -0.001 0.000 0.285 86 I C 0.131 176.245 176.117 -0.004 0.000 1.106 86 I CA -0.219 61.079 61.300 -0.004 0.000 1.402 86 I CB 0.243 38.242 38.000 -0.002 0.000 1.399 86 I HN 0.515 nan 8.210 nan 0.000 0.535 87 I N 6.456 127.022 120.570 -0.006 0.000 2.460 87 I HA 0.301 4.471 4.170 -0.001 0.000 0.298 87 I C 0.536 176.649 176.117 -0.007 0.000 0.989 87 I CA -0.742 60.554 61.300 -0.006 0.000 1.173 87 I CB 1.451 39.446 38.000 -0.008 0.000 1.338 87 I HN 0.429 nan 8.210 nan 0.000 0.456 88 E N 3.433 123.630 120.200 -0.006 0.000 2.248 88 E HA 0.493 4.842 4.350 -0.001 0.000 0.272 88 E C 0.270 176.866 176.600 -0.007 0.000 1.008 88 E CA -0.491 55.906 56.400 -0.006 0.000 0.856 88 E CB 1.686 31.384 29.700 -0.004 0.000 1.120 88 E HN 0.750 nan 8.360 nan 0.000 0.397 89 G N 0.000 108.796 108.800 -0.007 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925