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 1xtn_1_A DATA FIRST_RESID 5 DATA SEQUENCE ESCPSVSIPS SDEHREKKKR FTVYKVLVSV GRSEWFVFRR YAEFDKLYNS DATA SEQUENCE LKKQFPAMAL KIPAKRIFGD NFDPDFIKQR RAGLNEFIQN LVRYPELYNH DATA SEQUENCE PDVRAFLQMD S 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.634 176.600 0.056 0.000 1.382 5 E CA 0.000 56.440 56.400 0.066 0.000 0.976 5 E CB 0.000 29.736 29.700 0.060 0.000 0.812 6 S N -0.013 115.726 115.700 0.065 0.000 2.664 6 S HA 0.531 5.000 4.470 -0.001 0.000 0.262 6 S C 0.164 174.743 174.600 -0.036 0.000 1.229 6 S CA -0.390 57.820 58.200 0.017 0.000 1.151 6 S CB 0.328 63.538 63.200 0.016 0.000 1.054 6 S HN 1.461 nan 8.310 nan 0.000 0.483 7 C N 6.327 125.560 119.300 -0.113 0.000 2.632 7 C HA 0.546 5.006 4.460 -0.001 0.000 0.415 7 C C -1.773 172.996 174.990 -0.367 0.000 1.332 7 C CA -1.227 57.555 59.018 -0.394 0.000 1.874 7 C CB -0.305 27.256 27.740 -0.298 0.000 2.596 7 C HN 0.776 nan 8.230 nan 0.000 0.590 8 P HA 0.275 nan 4.420 nan 0.000 0.277 8 P C -0.936 176.195 177.300 -0.281 0.000 1.240 8 P CA 0.092 63.007 63.100 -0.308 0.000 0.798 8 P CB 1.254 32.799 31.700 -0.258 0.000 0.979 9 S N 0.991 116.549 115.700 -0.237 0.000 2.501 9 S HA 0.710 5.180 4.470 -0.001 0.000 0.301 9 S C -0.100 174.375 174.600 -0.208 0.000 1.096 9 S CA -0.656 57.426 58.200 -0.197 0.000 1.063 9 S CB 1.233 64.331 63.200 -0.170 0.000 1.042 9 S HN 0.493 nan 8.310 nan 0.000 0.494 10 V N -0.567 119.257 119.914 -0.151 0.000 3.078 10 V HA 1.018 5.137 4.120 -0.001 0.000 0.311 10 V C -0.491 175.561 176.094 -0.070 0.000 1.138 10 V CA -0.381 61.842 62.300 -0.127 0.000 1.007 10 V CB 1.233 33.018 31.823 -0.063 0.000 1.045 10 V HN 1.533 nan 8.190 nan 0.000 0.432 11 S N 1.547 117.221 115.700 -0.044 0.000 2.611 11 S HA 0.775 5.245 4.470 -0.001 0.000 0.268 11 S C -1.183 173.455 174.600 0.062 0.000 1.156 11 S CA -0.803 57.399 58.200 0.004 0.000 0.817 11 S CB 1.703 64.892 63.200 -0.018 0.000 1.122 11 S HN 1.070 nan 8.310 nan 0.000 0.466 12 I N 2.065 122.690 120.570 0.091 0.000 2.698 12 I HA 0.329 4.499 4.170 -0.001 0.000 0.276 12 I C -1.883 174.312 176.117 0.130 0.000 1.166 12 I CA -2.021 59.369 61.300 0.150 0.000 1.101 12 I CB 2.085 40.186 38.000 0.168 0.000 1.305 12 I HN 0.558 nan 8.210 nan 0.000 0.526 13 P HA -0.026 nan 4.420 nan 0.000 0.229 13 P C 0.219 177.579 177.300 0.099 0.000 1.160 13 P CA 0.856 64.021 63.100 0.108 0.000 0.777 13 P CB 0.408 32.183 31.700 0.125 0.000 0.814 14 S N -1.938 113.835 115.700 0.121 0.000 2.655 14 S HA 0.543 5.012 4.470 -0.001 0.000 0.266 14 S C -0.939 173.726 174.600 0.107 0.000 1.149 14 S CA -0.593 57.663 58.200 0.093 0.000 0.818 14 S CB 1.350 64.581 63.200 0.051 0.000 1.130 14 S HN 0.178 nan 8.310 nan 0.000 0.476 15 S N -0.000 115.719 115.700 0.033 0.000 2.595 15 S HA 0.882 5.351 4.470 -0.001 0.000 0.281 15 S C -2.000 172.547 174.600 -0.088 0.000 1.117 15 S CA -0.692 57.455 58.200 -0.089 0.000 0.873 15 S CB 1.913 64.929 63.200 -0.307 0.000 1.108 15 S HN 0.727 nan 8.310 nan 0.000 0.477 16 D N 0.241 120.542 120.400 -0.165 0.000 2.523 16 D HA 0.417 5.057 4.640 -0.001 0.000 0.236 16 D C -1.190 174.956 176.300 -0.256 0.000 1.094 16 D CA -0.464 53.435 54.000 -0.167 0.000 0.942 16 D CB 2.036 42.739 40.800 -0.161 0.000 1.447 16 D HN 0.754 nan 8.370 nan 0.000 0.479 17 E N 0.655 120.755 120.200 -0.167 0.000 2.133 17 E HA 0.269 4.618 4.350 -0.001 0.000 0.274 17 E C -0.903 175.593 176.600 -0.174 0.000 0.930 17 E CA -0.321 55.967 56.400 -0.185 0.000 0.770 17 E CB 0.774 30.389 29.700 -0.141 0.000 1.104 17 E HN 0.411 nan 8.360 nan 0.000 0.403 18 H N 2.890 121.568 119.070 -0.654 0.000 2.754 18 H HA 0.603 5.159 4.556 0.001 0.000 0.352 18 H C -0.293 174.564 175.328 -0.785 0.000 1.213 18 H CA -1.228 54.346 56.048 -0.790 0.000 1.244 18 H CB 1.874 30.991 29.762 -1.075 0.000 1.843 18 H HN 0.279 nan 8.280 nan 0.000 0.587 19 R N 0.094 120.385 120.500 -0.349 0.000 2.651 19 R HA 0.451 4.791 4.340 -0.001 0.000 0.278 19 R C -1.487 174.893 176.300 0.133 0.000 1.010 19 R CA -0.457 55.597 56.100 -0.077 0.000 0.896 19 R CB 2.165 32.415 30.300 -0.083 0.000 1.211 19 R HN 0.812 nan 8.270 nan 0.000 0.456 20 E N 0.594 120.968 120.200 0.291 0.000 2.278 20 E HA 0.469 4.818 4.350 -0.001 0.000 0.272 20 E C -0.169 176.513 176.600 0.137 0.000 0.890 20 E CA -0.267 56.271 56.400 0.230 0.000 0.770 20 E CB 1.604 31.484 29.700 0.301 0.000 1.212 20 E HN 0.854 nan 8.360 nan 0.000 0.415 21 K N -0.143 120.304 120.400 0.078 0.000 3.096 21 K HA 0.115 4.435 4.320 -0.001 0.000 0.266 21 K C 1.530 178.159 176.600 0.047 0.000 1.043 21 K CA 2.468 58.786 56.287 0.052 0.000 0.758 21 K CB -3.251 29.278 32.500 0.049 0.000 1.260 21 K HN 2.636 nan 8.250 nan 0.000 0.481 22 K N -4.288 116.135 120.400 0.038 0.000 3.529 22 K HA 0.046 4.366 4.320 -0.001 0.000 0.313 22 K C 1.124 177.742 176.600 0.031 0.000 1.316 22 K CA 3.116 59.414 56.287 0.019 0.000 0.988 22 K CB -3.044 29.462 32.500 0.010 0.000 1.252 22 K HN 2.707 nan 8.250 nan 0.000 0.438 23 K N 1.352 121.799 120.400 0.078 0.000 2.240 23 K HA 0.648 4.968 4.320 -0.001 0.000 0.271 23 K C 0.081 176.790 176.600 0.182 0.000 1.018 23 K CA -0.285 56.069 56.287 0.112 0.000 0.874 23 K CB 0.839 33.417 32.500 0.130 0.000 1.098 23 K HN 0.556 nan 8.250 nan 0.000 0.458 24 R N 1.360 121.909 120.500 0.081 0.000 2.570 24 R HA 0.455 4.795 4.340 -0.001 0.000 0.277 24 R C -0.498 176.015 176.300 0.355 0.000 1.039 24 R CA 0.382 56.483 56.100 0.002 0.000 1.065 24 R CB -0.067 30.002 30.300 -0.385 0.000 0.964 24 R HN 0.776 nan 8.270 nan 0.000 0.428 25 F N -1.847 118.221 119.950 0.197 0.000 2.678 25 F HA 0.353 4.879 4.527 -0.002 0.000 0.308 25 F C -1.071 174.884 175.800 0.259 0.000 1.118 25 F CA -1.090 57.114 58.000 0.339 0.000 0.959 25 F CB 1.342 40.468 39.000 0.211 0.000 1.305 25 F HN 0.152 nan 8.300 nan 0.000 0.443 26 T N 2.874 117.675 114.554 0.413 0.000 2.799 26 T HA 0.601 4.951 4.350 -0.001 0.000 0.286 26 T C -0.363 174.320 174.700 -0.029 0.000 0.973 26 T CA -0.543 61.601 62.100 0.073 0.000 1.035 26 T CB 1.284 70.167 68.868 0.024 0.000 0.932 26 T HN 0.821 nan 8.240 nan 0.000 0.469 27 V N 1.314 121.040 119.914 -0.314 0.000 2.628 27 V HA 0.663 4.783 4.120 -0.001 0.000 0.306 27 V C -1.410 174.511 176.094 -0.288 0.000 1.045 27 V CA -1.240 60.939 62.300 -0.200 0.000 0.905 27 V CB 0.920 32.481 31.823 -0.437 0.000 0.997 27 V HN 0.744 nan 8.190 nan 0.000 0.436 28 Y N 1.873 122.353 120.300 0.300 0.000 2.328 28 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 28 Y C 0.616 176.730 175.900 0.357 0.000 1.008 28 Y CA -0.481 57.796 58.100 0.295 0.000 1.129 28 Y CB 1.696 40.334 38.460 0.297 0.000 1.185 28 Y HN 0.666 nan 8.280 nan 0.000 0.476 29 K N 3.685 124.293 120.400 0.346 0.000 2.250 29 K HA 0.396 4.716 4.320 -0.001 0.000 0.285 29 K C -1.312 175.420 176.600 0.221 0.000 1.097 29 K CA -0.264 56.114 56.287 0.151 0.000 0.913 29 K CB 0.222 32.727 32.500 0.008 0.000 1.179 29 K HN 0.497 nan 8.250 nan 0.000 0.462 30 V N 6.171 126.209 119.914 0.207 0.000 2.385 30 V HA 0.140 4.259 4.120 -0.001 0.000 0.269 30 V C -0.197 175.941 176.094 0.072 0.000 1.043 30 V CA -0.853 61.558 62.300 0.184 0.000 0.906 30 V CB 0.933 32.864 31.823 0.179 0.000 0.995 30 V HN 0.590 nan 8.190 nan 0.000 0.467 31 L N 7.926 129.133 121.223 -0.027 0.000 2.260 31 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 31 L C -0.239 176.359 176.870 -0.454 0.000 1.057 31 L CA 0.466 55.082 54.840 -0.374 0.000 0.811 31 L CB 1.209 43.067 42.059 -0.335 0.000 1.184 31 L HN 0.430 nan 8.230 nan 0.000 0.429 32 V N 4.023 123.475 119.914 -0.770 0.000 2.581 32 V HA 0.710 4.830 4.120 -0.001 0.000 0.303 32 V C -0.116 175.326 176.094 -1.086 0.000 1.041 32 V CA -0.531 61.214 62.300 -0.926 0.000 0.907 32 V CB 1.707 32.811 31.823 -1.198 0.000 0.994 32 V HN 0.823 nan 8.190 nan 0.000 0.442 33 S N 3.158 118.425 115.700 -0.723 0.000 2.619 33 S HA 0.782 5.252 4.470 -0.001 0.000 0.280 33 S C -1.377 173.028 174.600 -0.325 0.000 1.150 33 S CA -0.409 57.485 58.200 -0.511 0.000 0.978 33 S CB 1.514 64.517 63.200 -0.329 0.000 1.041 33 S HN 0.519 nan 8.310 nan 0.000 0.485 34 V N 4.718 124.526 119.914 -0.177 0.000 2.569 34 V HA 0.790 4.910 4.120 -0.001 0.000 0.301 34 V C 1.108 177.212 176.094 0.017 0.000 1.044 34 V CA 0.236 62.515 62.300 -0.035 0.000 0.874 34 V CB 0.659 32.548 31.823 0.110 0.000 1.002 34 V HN 1.437 nan 8.190 nan 0.000 0.424 35 G N 4.896 113.689 108.800 -0.012 0.000 2.583 35 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.292 35 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.292 35 G C 0.479 175.375 174.900 -0.007 0.000 1.203 35 G CA 0.417 45.517 45.100 0.001 0.000 0.987 35 G HN 0.633 nan 8.290 nan 0.000 0.554 36 R N 1.183 121.689 120.500 0.010 0.000 2.609 36 R HA 0.461 4.801 4.340 -0.001 0.000 0.326 36 R C 0.130 176.444 176.300 0.023 0.000 1.090 36 R CA 0.406 56.507 56.100 0.003 0.000 1.072 36 R CB -0.337 29.964 30.300 0.001 0.000 1.330 36 R HN 0.367 nan 8.270 nan 0.000 0.572 37 S N 1.032 116.768 115.700 0.059 0.000 2.501 37 S HA 0.381 4.851 4.470 -0.001 0.000 0.301 37 S C -0.327 174.337 174.600 0.106 0.000 1.096 37 S CA -0.682 57.599 58.200 0.135 0.000 1.063 37 S CB 2.287 65.635 63.200 0.246 0.000 1.042 37 S HN 0.317 nan 8.310 nan 0.000 0.494 38 E N 1.165 121.425 120.200 0.099 0.000 2.356 38 E HA 0.735 5.085 4.350 -0.001 0.000 0.275 38 E C -1.486 175.138 176.600 0.040 0.000 0.904 38 E CA -1.155 55.163 56.400 -0.136 0.000 0.757 38 E CB 1.557 31.097 29.700 -0.267 0.000 1.232 38 E HN 0.673 nan 8.360 nan 0.000 0.442 39 W N 1.079 122.219 121.300 -0.266 0.000 3.005 39 W HA 0.694 5.354 4.660 -0.000 0.000 0.343 39 W C -2.177 174.117 176.519 -0.375 0.000 1.243 39 W CA -1.231 55.967 57.345 -0.246 0.000 1.186 39 W CB 0.580 29.978 29.460 -0.103 0.000 1.453 39 W HN 0.379 nan 8.180 nan 0.000 0.575 40 F N 1.380 121.394 119.950 0.108 0.000 2.458 40 F HA 0.751 5.278 4.527 -0.000 0.000 0.330 40 F C -0.035 175.772 175.800 0.012 0.000 1.082 40 F CA -1.223 56.729 58.000 -0.081 0.000 0.995 40 F CB 1.999 40.862 39.000 -0.228 0.000 1.170 40 F HN 0.141 nan 8.300 nan 0.000 0.478 41 V N 2.767 122.747 119.914 0.110 0.000 2.686 41 V HA 0.339 4.459 4.120 -0.001 0.000 0.306 41 V C -0.870 175.203 176.094 -0.035 0.000 1.065 41 V CA -1.156 61.183 62.300 0.065 0.000 0.894 41 V CB 1.976 33.843 31.823 0.074 0.000 1.004 41 V HN 0.513 nan 8.190 nan 0.000 0.424 42 F N 4.476 124.486 119.950 0.100 0.000 2.404 42 F HA 0.697 5.224 4.527 -0.001 0.000 0.345 42 F C 0.671 176.494 175.800 0.039 0.000 1.110 42 F CA -0.351 57.697 58.000 0.080 0.000 1.130 42 F CB 1.166 40.207 39.000 0.068 0.000 1.129 42 F HN 0.217 nan 8.300 nan 0.000 0.500 43 R N 3.152 123.845 120.500 0.322 0.000 2.574 43 R HA 0.357 4.697 4.340 -0.001 0.000 0.288 43 R C -0.622 176.007 176.300 0.548 0.000 1.004 43 R CA -0.953 55.272 56.100 0.209 0.000 0.895 43 R CB 2.320 32.455 30.300 -0.275 0.000 1.191 43 R HN 0.775 nan 8.270 nan 0.000 0.444 44 R N 0.829 121.612 120.500 0.472 0.000 2.553 44 R HA 0.222 4.561 4.340 -0.001 0.000 0.263 44 R C 0.718 177.430 176.300 0.688 0.000 1.066 44 R CA -0.603 55.849 56.100 0.586 0.000 1.135 44 R CB 0.334 30.894 30.300 0.434 0.000 1.148 44 R HN 0.565 nan 8.270 nan 0.000 0.558 45 Y N 1.098 121.727 120.300 0.549 0.000 2.114 45 Y HA -0.282 4.268 4.550 -0.001 0.000 0.282 45 Y C 2.395 178.478 175.900 0.306 0.000 1.165 45 Y CA 2.588 60.908 58.100 0.367 0.000 1.148 45 Y CB -0.505 38.073 38.460 0.196 0.000 0.972 45 Y HN 0.835 nan 8.280 nan 0.000 0.504 46 A N 0.073 123.055 122.820 0.271 0.000 1.978 46 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 46 A C 2.047 179.672 177.584 0.067 0.000 1.170 46 A CA 2.039 54.152 52.037 0.127 0.000 0.636 46 A CB -0.675 18.407 19.000 0.137 0.000 0.810 46 A HN 0.693 nan 8.150 nan 0.000 0.448 47 E N -1.321 118.972 120.200 0.156 0.000 2.107 47 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 47 E C 1.618 178.319 176.600 0.168 0.000 0.982 47 E CA 1.008 57.514 56.400 0.177 0.000 0.809 47 E CB -0.257 29.565 29.700 0.204 0.000 0.756 47 E HN 0.723 nan 8.360 nan 0.000 0.459 48 F N 1.381 121.379 119.950 0.079 0.000 2.134 48 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 48 F C 2.214 177.821 175.800 -0.321 0.000 1.097 48 F CA 1.381 59.307 58.000 -0.122 0.000 1.264 48 F CB -0.191 38.660 39.000 -0.249 0.000 1.001 48 F HN 0.005 nan 8.300 nan 0.000 0.479 49 D N 0.342 120.581 120.400 -0.268 0.000 2.117 49 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 49 D C 2.152 178.446 176.300 -0.010 0.000 0.987 49 D CA 1.295 55.157 54.000 -0.230 0.000 0.829 49 D CB -0.154 40.477 40.800 -0.281 0.000 0.961 49 D HN 0.119 nan 8.370 nan 0.000 0.460 50 K N -0.180 120.219 120.400 -0.002 0.000 2.097 50 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 50 K C 2.228 178.837 176.600 0.015 0.000 1.050 50 K CA 0.574 56.876 56.287 0.025 0.000 0.938 50 K CB -0.190 32.336 32.500 0.044 0.000 0.718 50 K HN 0.207 nan 8.250 nan 0.000 0.442 51 L N 0.583 121.801 121.223 -0.009 0.000 2.027 51 L HA -0.201 4.139 4.340 -0.001 0.000 0.206 51 L C 2.363 179.260 176.870 0.045 0.000 1.074 51 L CA 1.662 56.471 54.840 -0.052 0.000 0.745 51 L CB -0.576 41.306 42.059 -0.294 0.000 0.898 51 L HN 0.295 nan 8.230 nan 0.000 0.433 52 Y N 1.519 121.813 120.300 -0.010 0.000 2.097 52 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 52 Y C 2.459 178.361 175.900 0.004 0.000 1.152 52 Y CA 2.211 60.338 58.100 0.045 0.000 1.136 52 Y CB -0.453 37.889 38.460 -0.198 0.000 0.975 52 Y HN 0.296 nan 8.280 nan 0.000 0.498 53 N N -0.181 118.434 118.700 -0.142 0.000 2.084 53 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 53 N C 2.217 177.608 175.510 -0.198 0.000 1.030 53 N CA 1.499 54.407 53.050 -0.236 0.000 0.849 53 N CB -0.922 37.531 38.487 -0.056 0.000 1.012 53 N HN 0.448 nan 8.380 nan 0.000 0.423 54 S N 0.921 116.552 115.700 -0.115 0.000 2.353 54 S HA -0.024 4.446 4.470 -0.001 0.000 0.222 54 S C 2.035 176.542 174.600 -0.156 0.000 1.035 54 S CA 0.813 58.950 58.200 -0.106 0.000 1.025 54 S CB -0.336 62.829 63.200 -0.058 0.000 0.902 54 S HN 0.239 nan 8.310 nan 0.000 0.440 55 L N 0.922 122.055 121.223 -0.151 0.000 2.083 55 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 55 L C 2.791 179.598 176.870 -0.105 0.000 1.083 55 L CA 1.489 56.260 54.840 -0.115 0.000 0.752 55 L CB -0.448 41.593 42.059 -0.030 0.000 0.899 55 L HN 0.337 nan 8.230 nan 0.000 0.433 56 K N -0.094 120.165 120.400 -0.235 0.000 2.211 56 K HA -0.151 4.169 4.320 -0.001 0.000 0.203 56 K C 2.150 178.643 176.600 -0.179 0.000 1.050 56 K CA 0.863 57.001 56.287 -0.249 0.000 0.945 56 K CB 0.211 32.401 32.500 -0.515 0.000 0.732 56 K HN 0.084 nan 8.250 nan 0.000 0.451 57 K N 0.586 120.872 120.400 -0.190 0.000 2.103 57 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 57 K C 2.038 178.514 176.600 -0.206 0.000 1.052 57 K CA 1.221 57.411 56.287 -0.160 0.000 0.945 57 K CB -0.039 32.380 32.500 -0.136 0.000 0.722 57 K HN 0.314 nan 8.250 nan 0.000 0.443 58 Q N -0.687 118.922 119.800 -0.319 0.000 2.083 58 Q HA -0.059 4.281 4.340 -0.001 0.000 0.198 58 Q C -0.299 175.290 176.000 -0.684 0.000 0.969 58 Q CA 1.106 56.565 55.803 -0.574 0.000 0.838 58 Q CB 0.270 28.495 28.738 -0.855 0.000 0.900 58 Q HN 0.089 nan 8.270 nan 0.000 0.436 59 F N 1.010 120.911 119.950 -0.083 0.000 2.449 59 F HA 0.353 4.880 4.527 -0.001 0.000 0.329 59 F C -1.882 173.865 175.800 -0.089 0.000 1.245 59 F CA -2.439 55.512 58.000 -0.083 0.000 1.193 59 F CB 1.380 40.318 39.000 -0.102 0.000 1.425 59 F HN 0.091 nan 8.300 nan 0.000 0.544 60 P HA -0.150 nan 4.420 nan 0.000 0.229 60 P C 1.021 178.334 177.300 0.021 0.000 1.150 60 P CA 0.976 64.076 63.100 -0.001 0.000 0.765 60 P CB 0.293 31.979 31.700 -0.024 0.000 0.783 61 A N -0.640 122.206 122.820 0.043 0.000 2.308 61 A HA 0.247 4.567 4.320 -0.001 0.000 0.217 61 A C 1.257 178.844 177.584 0.005 0.000 1.216 61 A CA -0.338 51.712 52.037 0.022 0.000 0.864 61 A CB -0.766 18.243 19.000 0.016 0.000 0.902 61 A HN 0.232 nan 8.150 nan 0.000 0.499 62 M N -1.960 117.643 119.600 0.004 0.000 2.255 62 M HA 0.619 5.099 4.480 -0.001 0.000 0.336 62 M C 0.418 176.738 176.300 0.035 0.000 1.135 62 M CA 0.035 55.318 55.300 -0.028 0.000 1.145 62 M CB 1.009 33.564 32.600 -0.074 0.000 1.473 62 M HN 0.016 nan 8.290 nan 0.000 0.462 63 A N 3.162 126.006 122.820 0.040 0.000 2.833 63 A HA 0.466 4.785 4.320 -0.001 0.000 0.293 63 A C 0.140 177.801 177.584 0.127 0.000 1.338 63 A CA -0.538 51.548 52.037 0.081 0.000 0.959 63 A CB -0.494 18.542 19.000 0.060 0.000 1.094 63 A HN 0.835 nan 8.150 nan 0.000 0.569 64 L N 0.850 122.185 121.223 0.186 0.000 2.410 64 L HA 0.175 4.515 4.340 -0.001 0.000 0.273 64 L C 0.109 177.161 176.870 0.303 0.000 1.152 64 L CA 0.205 55.213 54.840 0.280 0.000 0.855 64 L CB 0.896 43.181 42.059 0.377 0.000 1.129 64 L HN 0.366 nan 8.230 nan 0.000 0.463 65 K N 4.687 125.212 120.400 0.207 0.000 2.138 65 K HA 0.596 4.916 4.320 -0.001 0.000 0.263 65 K C -0.780 175.750 176.600 -0.116 0.000 0.965 65 K CA -0.537 55.769 56.287 0.032 0.000 0.868 65 K CB 2.605 35.121 32.500 0.028 0.000 1.083 65 K HN 0.453 nan 8.250 nan 0.000 0.443 66 I N 3.150 123.461 120.570 -0.432 0.000 2.608 66 I HA 0.376 4.545 4.170 -0.001 0.000 0.295 66 I C -2.361 173.555 176.117 -0.336 0.000 1.049 66 I CA -2.477 58.444 61.300 -0.630 0.000 1.063 66 I CB 2.092 39.381 38.000 -1.184 0.000 1.248 66 I HN 0.458 nan 8.210 nan 0.000 0.424 67 P HA 0.161 nan 4.420 nan 0.000 0.270 67 P C -0.797 176.462 177.300 -0.068 0.000 1.227 67 P CA -0.316 62.711 63.100 -0.122 0.000 0.788 67 P CB 0.392 32.005 31.700 -0.144 0.000 0.926 68 A N 1.413 124.193 122.820 -0.066 0.000 2.547 68 A HA -0.005 4.314 4.320 -0.001 0.000 0.233 68 A C 1.332 178.849 177.584 -0.113 0.000 1.067 68 A CA 0.420 52.427 52.037 -0.051 0.000 0.763 68 A CB -0.186 18.802 19.000 -0.020 0.000 1.007 68 A HN 0.696 nan 8.150 nan 0.000 0.506 69 K N 0.219 120.578 120.400 -0.069 0.000 2.262 69 K HA 0.066 4.385 4.320 -0.001 0.000 0.200 69 K C 0.724 177.217 176.600 -0.178 0.000 1.058 69 K CA -0.061 56.170 56.287 -0.094 0.000 0.974 69 K CB 0.156 32.715 32.500 0.098 0.000 0.910 69 K HN 0.543 nan 8.250 nan 0.000 0.484 70 R N 2.341 122.734 120.500 -0.178 0.000 2.205 70 R HA 0.176 4.516 4.340 -0.001 0.000 0.342 70 R C -1.032 174.973 176.300 -0.492 0.000 1.058 70 R CA -0.622 55.279 56.100 -0.332 0.000 0.904 70 R CB 0.147 30.263 30.300 -0.307 0.000 1.089 70 R HN 0.337 nan 8.270 nan 0.000 0.471 71 I N 2.366 122.611 120.570 -0.542 0.000 2.339 71 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 71 I C -1.236 174.504 176.117 -0.628 0.000 0.994 71 I CA -0.432 60.541 61.300 -0.544 0.000 1.191 71 I CB 0.864 38.494 38.000 -0.616 0.000 1.343 71 I HN 0.251 nan 8.210 nan 0.000 0.458 72 F N 7.095 126.939 119.950 -0.176 0.000 2.375 72 F HA 0.793 5.320 4.527 -0.000 0.000 0.362 72 F C 1.137 176.838 175.800 -0.164 0.000 1.129 72 F CA 0.534 58.452 58.000 -0.136 0.000 1.154 72 F CB 0.589 39.535 39.000 -0.089 0.000 1.205 72 F HN 1.008 nan 8.300 nan 0.000 0.513 73 G N 2.650 111.414 108.800 -0.060 0.000 2.293 73 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.282 73 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.282 73 G C -1.630 173.173 174.900 -0.162 0.000 1.299 73 G CA -1.172 43.874 45.100 -0.089 0.000 1.018 73 G HN 0.481 nan 8.290 nan 0.000 0.478 74 D N 0.835 121.152 120.400 -0.138 0.000 2.383 74 D HA 0.205 4.845 4.640 -0.001 0.000 0.245 74 D C 1.642 177.787 176.300 -0.257 0.000 1.263 74 D CA 0.198 54.136 54.000 -0.103 0.000 0.936 74 D CB -0.624 40.173 40.800 -0.005 0.000 1.053 74 D HN 0.572 nan 8.370 nan 0.000 0.507 75 N N 2.039 120.512 118.700 -0.379 0.000 2.575 75 N HA -0.079 4.660 4.740 -0.001 0.000 0.192 75 N C 0.415 175.648 175.510 -0.463 0.000 1.200 75 N CA 0.200 52.887 53.050 -0.606 0.000 0.897 75 N CB -0.082 38.053 38.487 -0.587 0.000 0.990 75 N HN 0.273 nan 8.380 nan 0.000 0.449 76 F N 0.136 120.116 119.950 0.050 0.000 2.661 76 F HA 0.197 4.724 4.527 -0.000 0.000 0.306 76 F C 0.815 176.679 175.800 0.107 0.000 1.094 76 F CA -0.877 57.183 58.000 0.100 0.000 1.254 76 F CB 0.239 39.266 39.000 0.045 0.000 1.040 76 F HN 0.074 nan 8.300 nan 0.000 0.562 77 D N 3.701 124.221 120.400 0.199 0.000 2.487 77 D HA -0.035 4.604 4.640 -0.001 0.000 0.243 77 D C -1.454 174.970 176.300 0.207 0.000 1.154 77 D CA -1.068 53.034 54.000 0.171 0.000 0.876 77 D CB 1.514 42.387 40.800 0.121 0.000 1.161 77 D HN 0.052 nan 8.370 nan 0.000 0.478 78 P HA -0.156 nan 4.420 nan 0.000 0.216 78 P C 0.684 178.042 177.300 0.096 0.000 1.150 78 P CA 0.988 64.156 63.100 0.113 0.000 0.837 78 P CB 0.426 32.173 31.700 0.078 0.000 0.786 79 D N -0.700 119.762 120.400 0.102 0.000 2.117 79 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 79 D C 1.937 178.292 176.300 0.093 0.000 0.982 79 D CA 0.783 54.831 54.000 0.081 0.000 0.828 79 D CB -0.871 39.975 40.800 0.077 0.000 0.967 79 D HN 0.197 nan 8.370 nan 0.000 0.464 80 F N 1.789 121.740 119.950 0.002 0.000 2.102 80 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 80 F C 2.250 178.046 175.800 -0.007 0.000 1.105 80 F CA 1.211 59.199 58.000 -0.019 0.000 1.239 80 F CB -0.194 38.779 39.000 -0.044 0.000 0.991 80 F HN -0.185 nan 8.300 nan 0.000 0.474 81 I N 0.551 121.052 120.570 -0.115 0.000 2.226 81 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 81 I C 2.500 178.558 176.117 -0.098 0.000 1.100 81 I CA 1.774 62.982 61.300 -0.152 0.000 1.374 81 I CB -0.575 37.460 38.000 0.058 0.000 1.057 81 I HN 0.168 nan 8.210 nan 0.000 0.413 82 K N 0.759 121.133 120.400 -0.043 0.000 2.057 82 K HA -0.262 4.058 4.320 -0.001 0.000 0.207 82 K C 2.254 178.808 176.600 -0.077 0.000 1.049 82 K CA 1.536 57.810 56.287 -0.021 0.000 0.931 82 K CB -0.107 32.394 32.500 0.003 0.000 0.714 82 K HN 0.268 nan 8.250 nan 0.000 0.440 83 Q N 0.450 120.173 119.800 -0.129 0.000 2.119 83 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 83 Q C 2.201 178.057 176.000 -0.239 0.000 0.972 83 Q CA 1.357 57.071 55.803 -0.147 0.000 0.847 83 Q CB -0.015 28.654 28.738 -0.116 0.000 0.903 83 Q HN 0.281 nan 8.270 nan 0.000 0.433 84 R N 0.296 120.549 120.500 -0.411 0.000 2.081 84 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 84 R C 2.360 178.420 176.300 -0.399 0.000 1.131 84 R CA 1.626 57.437 56.100 -0.482 0.000 0.960 84 R CB -0.195 29.671 30.300 -0.724 0.000 0.856 84 R HN 0.120 nan 8.270 nan 0.000 0.436 85 R N 0.044 120.396 120.500 -0.246 0.000 2.081 85 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 85 R C 2.109 178.308 176.300 -0.169 0.000 1.131 85 R CA 1.640 57.626 56.100 -0.190 0.000 0.960 85 R CB -0.341 30.020 30.300 0.102 0.000 0.856 85 R HN 0.338 nan 8.270 nan 0.000 0.436 86 A N 0.002 122.751 122.820 -0.119 0.000 1.933 86 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 86 A C 2.332 179.857 177.584 -0.098 0.000 1.175 86 A CA 1.634 53.622 52.037 -0.081 0.000 0.628 86 A CB -1.143 17.821 19.000 -0.059 0.000 0.814 86 A HN 0.586 nan 8.150 nan 0.000 0.444 87 G N -0.321 108.391 108.800 -0.146 0.000 2.408 87 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 87 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 87 G C 1.531 176.342 174.900 -0.149 0.000 1.150 87 G CA 0.931 45.951 45.100 -0.134 0.000 0.776 87 G HN 0.426 nan 8.290 nan 0.000 0.542 88 L N 0.549 121.595 121.223 -0.295 0.000 2.093 88 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 88 L C 2.699 179.511 176.870 -0.096 0.000 1.085 88 L CA 1.020 55.626 54.840 -0.390 0.000 0.755 88 L CB -0.431 41.025 42.059 -1.006 0.000 0.904 88 L HN 0.309 nan 8.230 nan 0.000 0.435 89 N N 0.498 119.150 118.700 -0.081 0.000 2.120 89 N HA -0.230 4.509 4.740 -0.001 0.000 0.188 89 N C 1.832 177.370 175.510 0.047 0.000 1.024 89 N CA 1.811 54.874 53.050 0.022 0.000 0.852 89 N CB 0.261 38.752 38.487 0.006 0.000 1.003 89 N HN 0.432 nan 8.380 nan 0.000 0.424 90 E N 1.227 121.447 120.200 0.033 0.000 2.077 90 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 90 E C 1.682 178.340 176.600 0.096 0.000 0.989 90 E CA 1.136 57.563 56.400 0.045 0.000 0.800 90 E CB -1.247 28.472 29.700 0.031 0.000 0.746 90 E HN 0.569 nan 8.360 nan 0.000 0.452 91 F N 1.674 121.607 119.950 -0.029 0.000 2.026 91 F HA -0.178 4.348 4.527 -0.001 0.000 0.296 91 F C 2.477 178.311 175.800 0.056 0.000 1.133 91 F CA 2.677 60.679 58.000 0.003 0.000 1.188 91 F CB -0.188 38.791 39.000 -0.034 0.000 0.968 91 F HN 0.267 nan 8.300 nan 0.000 0.476 92 I N -0.830 119.729 120.570 -0.018 0.000 2.361 92 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 92 I C 2.069 178.133 176.117 -0.087 0.000 1.133 92 I CA 1.473 62.702 61.300 -0.119 0.000 1.413 92 I CB -1.049 37.065 38.000 0.188 0.000 1.073 92 I HN 0.355 nan 8.210 nan 0.000 0.424 93 Q N 1.099 120.879 119.800 -0.033 0.000 2.230 93 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 93 Q C 1.797 177.766 176.000 -0.052 0.000 0.963 93 Q CA 1.149 56.928 55.803 -0.039 0.000 0.866 93 Q CB -0.060 28.663 28.738 -0.024 0.000 0.931 93 Q HN 0.591 nan 8.270 nan 0.000 0.452 94 N N 0.089 118.758 118.700 -0.051 0.000 2.300 94 N HA -0.041 4.699 4.740 -0.001 0.000 0.179 94 N C 1.645 177.170 175.510 0.025 0.000 1.016 94 N CA 0.646 53.692 53.050 -0.007 0.000 0.876 94 N CB 0.034 38.545 38.487 0.040 0.000 0.979 94 N HN 0.222 nan 8.380 nan 0.000 0.432 95 L N 0.830 121.994 121.223 -0.100 0.000 2.017 95 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 95 L C 1.985 178.913 176.870 0.097 0.000 1.073 95 L CA 1.027 55.828 54.840 -0.066 0.000 0.745 95 L CB -0.520 41.387 42.059 -0.254 0.000 0.894 95 L HN 0.072 nan 8.230 nan 0.000 0.432 96 V N -3.382 116.562 119.914 0.050 0.000 3.444 96 V HA -0.085 4.035 4.120 -0.001 0.000 0.271 96 V C 2.081 178.242 176.094 0.112 0.000 1.188 96 V CA 0.869 63.232 62.300 0.105 0.000 1.168 96 V CB -0.860 30.914 31.823 -0.082 0.000 0.810 96 V HN 0.351 nan 8.190 nan 0.000 0.500 97 R N -0.774 119.723 120.500 -0.006 0.000 2.236 97 R HA 0.183 4.523 4.340 -0.001 0.000 0.208 97 R C -0.317 175.791 176.300 -0.320 0.000 1.036 97 R CA 0.551 56.510 56.100 -0.235 0.000 1.001 97 R CB 0.055 30.057 30.300 -0.497 0.000 0.896 97 R HN 0.646 nan 8.270 nan 0.000 0.464 98 Y N 0.335 120.689 120.300 0.091 0.000 2.345 98 Y HA 0.242 4.792 4.550 -0.001 0.000 0.331 98 Y C -1.586 174.132 175.900 -0.302 0.000 0.959 98 Y CA -2.867 55.197 58.100 -0.059 0.000 1.204 98 Y CB 1.475 39.855 38.460 -0.133 0.000 1.135 98 Y HN -0.090 nan 8.280 nan 0.000 0.477 99 P HA -0.251 nan 4.420 nan 0.000 0.217 99 P C 1.219 178.149 177.300 -0.617 0.000 1.148 99 P CA 1.482 63.886 63.100 -1.160 0.000 0.828 99 P CB 0.621 31.991 31.700 -0.550 0.000 0.783 100 E N -0.283 119.744 120.200 -0.288 0.000 2.118 100 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 100 E C 2.105 178.605 176.600 -0.165 0.000 0.992 100 E CA 0.988 57.267 56.400 -0.201 0.000 0.804 100 E CB -0.292 29.269 29.700 -0.232 0.000 0.741 100 E HN 0.324 nan 8.360 nan 0.000 0.458 101 L N -0.388 120.739 121.223 -0.160 0.000 2.145 101 L HA -0.098 4.241 4.340 -0.001 0.000 0.201 101 L C 2.454 179.365 176.870 0.067 0.000 1.075 101 L CA 0.735 55.543 54.840 -0.053 0.000 0.773 101 L CB -0.578 41.452 42.059 -0.048 0.000 0.936 101 L HN 0.208 nan 8.230 nan 0.000 0.451 102 Y N -1.836 118.500 120.300 0.060 0.000 2.616 102 Y HA 0.089 4.638 4.550 -0.001 0.000 0.296 102 Y C 1.763 177.720 175.900 0.094 0.000 1.154 102 Y CA 0.194 58.335 58.100 0.068 0.000 1.325 102 Y CB -0.713 37.772 38.460 0.043 0.000 1.007 102 Y HN 0.125 nan 8.280 nan 0.000 0.542 103 N N -0.277 118.444 118.700 0.036 0.000 2.254 103 N HA -0.035 4.705 4.740 -0.001 0.000 0.190 103 N C -0.354 175.223 175.510 0.112 0.000 1.107 103 N CA 0.133 53.224 53.050 0.068 0.000 0.869 103 N CB -0.287 38.166 38.487 -0.057 0.000 0.983 103 N HN 0.534 nan 8.380 nan 0.000 0.487 104 H N 3.146 122.246 119.070 0.051 0.000 2.964 104 H HA 0.044 4.599 4.556 -0.001 0.000 0.328 104 H C -1.132 174.248 175.328 0.086 0.000 1.030 104 H CA -0.935 55.160 56.048 0.079 0.000 1.445 104 H CB 1.325 31.155 29.762 0.115 0.000 1.449 104 H HN -0.007 nan 8.280 nan 0.000 0.581 105 P HA -0.203 nan 4.420 nan 0.000 0.218 105 P C 0.480 177.904 177.300 0.207 0.000 1.146 105 P CA 1.266 64.398 63.100 0.053 0.000 0.813 105 P CB 0.469 32.127 31.700 -0.070 0.000 0.778 106 D N -0.513 120.163 120.400 0.460 0.000 2.162 106 D HA -0.058 4.582 4.640 -0.001 0.000 0.203 106 D C 2.152 178.608 176.300 0.260 0.000 0.967 106 D CA 0.682 54.876 54.000 0.323 0.000 0.840 106 D CB -0.550 40.416 40.800 0.277 0.000 0.972 106 D HN 0.030 nan 8.370 nan 0.000 0.482 107 V N 0.986 121.055 119.914 0.258 0.000 2.358 107 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 107 V C 2.491 178.745 176.094 0.266 0.000 1.047 107 V CA 1.371 63.791 62.300 0.200 0.000 1.035 107 V CB -0.312 31.603 31.823 0.154 0.000 0.658 107 V HN 0.083 nan 8.190 nan 0.000 0.452 108 R N -0.023 120.622 120.500 0.242 0.000 2.081 108 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 108 R C 2.375 178.794 176.300 0.197 0.000 1.131 108 R CA 1.543 57.773 56.100 0.215 0.000 0.960 108 R CB -0.507 29.896 30.300 0.171 0.000 0.856 108 R HN 0.542 nan 8.270 nan 0.000 0.436 109 A N 0.174 123.105 122.820 0.185 0.000 1.968 109 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 109 A C 1.893 179.580 177.584 0.172 0.000 1.169 109 A CA 0.786 52.911 52.037 0.146 0.000 0.638 109 A CB -0.526 18.549 19.000 0.125 0.000 0.812 109 A HN 0.386 nan 8.150 nan 0.000 0.446 110 F N 0.512 120.504 119.950 0.069 0.000 2.134 110 F HA -0.068 4.460 4.527 0.000 0.000 0.299 110 F C 1.567 177.403 175.800 0.060 0.000 1.097 110 F CA 1.624 59.643 58.000 0.032 0.000 1.264 110 F CB -0.046 38.952 39.000 -0.004 0.000 1.001 110 F HN 0.113 nan 8.300 nan 0.000 0.479 111 L N 0.160 121.529 121.223 0.244 0.000 2.592 111 L HA 0.040 4.380 4.340 -0.001 0.000 0.227 111 L C 0.524 177.601 176.870 0.344 0.000 1.127 111 L CA 0.152 55.126 54.840 0.224 0.000 0.884 111 L CB -0.434 41.795 42.059 0.283 0.000 1.065 111 L HN 0.153 nan 8.230 nan 0.000 0.457 112 Q N -0.721 119.200 119.800 0.201 0.000 2.481 112 Q HA -0.266 4.074 4.340 -0.001 0.000 0.272 112 Q C 1.083 177.096 176.000 0.021 0.000 1.157 112 Q CA 0.972 56.824 55.803 0.081 0.000 0.935 112 Q CB -1.876 26.865 28.738 0.004 0.000 1.338 112 Q HN 0.577 nan 8.270 nan 0.000 0.494 113 M N -0.520 119.206 119.600 0.209 0.000 2.460 113 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 113 M C 0.030 176.333 176.300 0.005 0.000 1.071 113 M CA 1.206 56.639 55.300 0.222 0.000 1.096 113 M CB 0.284 33.062 32.600 0.297 0.000 1.408 113 M HN -0.022 nan 8.290 nan 0.000 0.463 114 D N 0.232 120.617 120.400 -0.026 0.000 2.634 114 D HA 0.243 4.883 4.640 -0.001 0.000 0.318 114 D C -0.676 175.565 176.300 -0.098 0.000 1.226 114 D CA 0.128 54.097 54.000 -0.051 0.000 0.899 114 D CB 0.813 41.614 40.800 0.002 0.000 1.025 114 D HN -0.036 nan 8.370 nan 0.000 0.501 115 S N 0.000 115.582 115.700 -0.197 0.000 2.498 115 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 115 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 115 S CB 0.000 63.017 63.200 -0.305 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517