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 1vm9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFEKICSLDD IWVGEMETFE TSDGTEVLIV NSEEHGVKAY QAMCPHQEIL DATA SEQUENCE LSEGSYEGGV ITCRAHLWTF NDGTGHGINP DDAALAEYPV EVKGDDIYVS DATA SEQUENCE TKGILPNKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.521 174.600 -0.131 0.000 1.055 2 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 F N 2.335 122.324 119.950 0.064 0.000 2.467 3 F HA 0.497 5.028 4.527 0.005 0.000 0.362 3 F C 0.995 176.922 175.800 0.212 0.000 1.090 3 F CA 0.334 58.412 58.000 0.131 0.000 1.202 3 F CB 0.906 39.988 39.000 0.137 0.000 1.113 3 F HN 0.762 nan 8.300 nan 0.000 0.541 4 E N 2.460 122.829 120.200 0.281 0.000 2.293 4 E HA 0.320 4.673 4.350 0.005 0.000 0.270 4 E C -1.217 175.187 176.600 -0.326 0.000 0.879 4 E CA -1.337 55.085 56.400 0.036 0.000 0.756 4 E CB 1.735 31.412 29.700 -0.039 0.000 1.208 4 E HN 0.464 nan 8.360 nan 0.000 0.428 5 K N 3.452 123.383 120.400 -0.780 0.000 2.447 5 K HA 0.074 4.397 4.320 0.005 0.000 0.281 5 K C -0.048 176.302 176.600 -0.417 0.000 1.031 5 K CA 0.045 55.774 56.287 -0.931 0.000 1.019 5 K CB 0.529 32.556 32.500 -0.787 0.000 0.918 5 K HN 0.801 nan 8.250 nan 0.000 0.476 6 I N 3.945 124.308 120.570 -0.343 0.000 3.790 6 I HA 0.042 4.215 4.170 0.005 0.000 0.305 6 I C -0.087 175.823 176.117 -0.345 0.000 1.253 6 I CA 0.173 61.318 61.300 -0.258 0.000 1.355 6 I CB 0.578 38.462 38.000 -0.193 0.000 1.137 6 I HN 0.934 nan 8.210 nan 0.000 0.435 7 C N -1.521 117.541 119.300 -0.395 0.000 3.233 7 C HA 0.640 5.103 4.460 0.005 0.000 0.358 7 C C -0.265 174.564 174.990 -0.269 0.000 1.461 7 C CA -0.275 58.480 59.018 -0.439 0.000 1.180 7 C CB 0.718 27.849 27.740 -1.016 0.000 1.604 7 C HN 0.341 nan 8.230 nan 0.000 0.437 8 S N -0.097 115.493 115.700 -0.182 0.000 2.704 8 S HA 0.670 5.143 4.470 0.005 0.000 0.305 8 S C 0.400 174.976 174.600 -0.040 0.000 1.107 8 S CA -0.747 57.406 58.200 -0.078 0.000 0.993 8 S CB 1.095 64.279 63.200 -0.025 0.000 1.110 8 S HN 0.944 nan 8.310 nan 0.000 0.534 9 L N 0.615 121.833 121.223 -0.008 0.000 2.362 9 L HA -0.053 4.290 4.340 0.005 0.000 0.219 9 L C 1.699 178.614 176.870 0.074 0.000 1.134 9 L CA 0.922 55.769 54.840 0.011 0.000 0.807 9 L CB -0.490 41.548 42.059 -0.035 0.000 0.927 9 L HN 0.709 nan 8.230 nan 0.000 0.447 10 D N 0.115 120.580 120.400 0.108 0.000 2.178 10 D HA -0.171 4.472 4.640 0.005 0.000 0.201 10 D C 1.575 178.078 176.300 0.339 0.000 0.980 10 D CA 1.091 55.242 54.000 0.251 0.000 0.842 10 D CB 0.001 40.906 40.800 0.175 0.000 0.948 10 D HN 0.334 nan 8.370 nan 0.000 0.472 11 D N -0.297 120.236 120.400 0.222 0.000 2.317 11 D HA 0.009 4.652 4.640 0.005 0.000 0.211 11 D C 0.503 177.012 176.300 0.349 0.000 0.966 11 D CA 0.265 54.417 54.000 0.253 0.000 0.876 11 D CB 0.916 41.825 40.800 0.181 0.000 0.927 11 D HN 0.204 nan 8.370 nan 0.000 0.519 12 I N 0.528 121.319 120.570 0.368 0.000 2.560 12 I HA 0.168 4.341 4.170 0.005 0.000 0.283 12 I C -1.626 174.755 176.117 0.439 0.000 1.115 12 I CA -0.596 60.933 61.300 0.382 0.000 1.066 12 I CB 0.883 39.086 38.000 0.338 0.000 1.221 12 I HN -0.283 nan 8.210 nan 0.000 0.450 13 W N 5.607 126.974 121.300 0.110 0.000 2.213 13 W HA 0.535 5.198 4.660 0.005 0.000 0.356 13 W C 0.122 176.703 176.519 0.102 0.000 1.273 13 W CA -0.797 56.600 57.345 0.087 0.000 1.391 13 W CB 0.495 29.995 29.460 0.066 0.000 1.187 13 W HN 0.100 nan 8.180 nan 0.000 0.649 14 V N 2.628 122.703 119.914 0.268 0.000 2.644 14 V HA 0.259 4.383 4.120 0.005 0.000 0.305 14 V C 1.104 177.319 176.094 0.201 0.000 1.053 14 V CA 2.016 64.430 62.300 0.190 0.000 1.186 14 V CB -0.149 31.731 31.823 0.095 0.000 0.895 14 V HN 0.993 nan 8.190 nan 0.000 0.490 15 G N 3.505 112.414 108.800 0.182 0.000 2.176 15 G HA2 -0.199 3.764 3.960 0.005 0.000 0.253 15 G HA3 -0.199 3.764 3.960 0.005 0.000 0.253 15 G C -0.011 174.960 174.900 0.118 0.000 0.979 15 G CA 0.269 45.389 45.100 0.033 0.000 0.641 15 G HN 0.693 nan 8.290 nan 0.000 0.530 16 E N -0.157 120.246 120.200 0.339 0.000 2.235 16 E HA 0.754 5.107 4.350 0.005 0.000 0.265 16 E C 0.504 177.368 176.600 0.440 0.000 0.940 16 E CA -0.726 55.895 56.400 0.367 0.000 0.819 16 E CB 1.369 31.226 29.700 0.262 0.000 1.206 16 E HN 0.559 nan 8.360 nan 0.000 0.409 17 M N 0.173 119.968 119.600 0.326 0.000 2.501 17 M HA 0.738 5.221 4.480 0.005 0.000 0.293 17 M C -1.091 175.276 176.300 0.112 0.000 1.192 17 M CA -0.854 54.553 55.300 0.178 0.000 0.886 17 M CB 2.607 35.231 32.600 0.041 0.000 1.710 17 M HN 0.328 nan 8.290 nan 0.000 0.457 18 E N 0.652 120.897 120.200 0.076 0.000 2.390 18 E HA 0.506 4.859 4.350 0.005 0.000 0.280 18 E C -1.724 174.758 176.600 -0.196 0.000 0.992 18 E CA -0.348 55.983 56.400 -0.115 0.000 0.790 18 E CB 2.543 32.088 29.700 -0.259 0.000 1.248 18 E HN 0.782 nan 8.360 nan 0.000 0.447 19 T N 3.088 117.463 114.554 -0.298 0.000 2.817 19 T HA 0.583 4.936 4.350 0.005 0.000 0.293 19 T C -0.755 173.690 174.700 -0.425 0.000 0.964 19 T CA 0.028 62.001 62.100 -0.211 0.000 1.085 19 T CB -0.107 68.684 68.868 -0.128 0.000 0.921 19 T HN 0.240 nan 8.240 nan 0.000 0.502 20 F N 0.901 120.850 119.950 -0.002 0.000 2.611 20 F HA 0.508 5.039 4.527 0.006 0.000 0.324 20 F C 0.598 176.379 175.800 -0.033 0.000 1.061 20 F CA -1.158 56.832 58.000 -0.016 0.000 0.954 20 F CB 1.826 40.816 39.000 -0.017 0.000 1.301 20 F HN 0.426 nan 8.300 nan 0.000 0.482 21 E N 0.075 120.363 120.200 0.147 0.000 2.212 21 E HA 0.420 4.773 4.350 0.005 0.000 0.268 21 E C -0.628 175.980 176.600 0.014 0.000 0.902 21 E CA -0.845 55.582 56.400 0.046 0.000 0.779 21 E CB 2.155 31.866 29.700 0.018 0.000 1.172 21 E HN 0.683 nan 8.360 nan 0.000 0.409 22 T N -1.385 113.146 114.554 -0.037 0.000 2.770 22 T HA 0.041 4.394 4.350 0.005 0.000 0.281 22 T C 1.488 176.157 174.700 -0.051 0.000 0.981 22 T CA -0.016 62.043 62.100 -0.068 0.000 0.955 22 T CB 1.003 69.803 68.868 -0.114 0.000 1.060 22 T HN 0.470 nan 8.240 nan 0.000 0.531 23 S N 0.359 116.024 115.700 -0.058 0.000 2.383 23 S HA -0.175 4.298 4.470 0.005 0.000 0.229 23 S C 1.313 175.891 174.600 -0.037 0.000 1.030 23 S CA 1.300 59.474 58.200 -0.043 0.000 1.002 23 S CB -0.859 62.315 63.200 -0.043 0.000 0.829 23 S HN 0.938 nan 8.310 nan 0.000 0.467 24 D N 0.431 120.804 120.400 -0.045 0.000 2.336 24 D HA 0.282 4.926 4.640 0.005 0.000 0.228 24 D C 1.275 177.554 176.300 -0.036 0.000 1.120 24 D CA 0.376 54.353 54.000 -0.038 0.000 0.839 24 D CB -0.558 40.217 40.800 -0.042 0.000 0.932 24 D HN 0.576 nan 8.370 nan 0.000 0.509 25 G N -0.187 108.592 108.800 -0.034 0.000 2.162 25 G HA2 -0.290 3.673 3.960 0.005 0.000 0.260 25 G HA3 -0.290 3.673 3.960 0.005 0.000 0.260 25 G C 0.444 175.326 174.900 -0.031 0.000 0.976 25 G CA 0.434 45.518 45.100 -0.027 0.000 0.655 25 G HN 0.462 nan 8.290 nan 0.000 0.533 26 T N 1.564 116.088 114.554 -0.050 0.000 2.902 26 T HA 0.382 4.735 4.350 0.005 0.000 0.301 26 T C 0.413 175.085 174.700 -0.047 0.000 1.012 26 T CA 0.415 62.481 62.100 -0.057 0.000 1.151 26 T CB 0.906 69.704 68.868 -0.118 0.000 0.946 26 T HN 0.429 nan 8.240 nan 0.000 0.542 27 E N 1.936 122.127 120.200 -0.014 0.000 2.227 27 E HA 0.460 4.813 4.350 0.005 0.000 0.282 27 E C -0.810 175.814 176.600 0.040 0.000 1.015 27 E CA -0.609 55.795 56.400 0.008 0.000 0.823 27 E CB 1.302 31.005 29.700 0.005 0.000 1.081 27 E HN 0.252 nan 8.360 nan 0.000 0.396 28 V N 3.886 123.835 119.914 0.058 0.000 2.588 28 V HA 0.184 4.307 4.120 0.005 0.000 0.304 28 V C -0.654 175.528 176.094 0.146 0.000 1.042 28 V CA -0.929 61.441 62.300 0.116 0.000 0.877 28 V CB 1.725 33.567 31.823 0.031 0.000 0.996 28 V HN 0.521 nan 8.190 nan 0.000 0.425 29 L N 6.455 127.776 121.223 0.164 0.000 2.315 29 L HA 0.453 4.797 4.340 0.005 0.000 0.283 29 L C -0.392 176.585 176.870 0.177 0.000 1.089 29 L CA 0.490 55.418 54.840 0.147 0.000 0.833 29 L CB 0.237 42.372 42.059 0.127 0.000 1.170 29 L HN 0.401 nan 8.230 nan 0.000 0.442 30 I N 6.701 127.402 120.570 0.218 0.000 2.336 30 I HA 0.315 4.489 4.170 0.005 0.000 0.292 30 I C -0.367 175.859 176.117 0.181 0.000 0.991 30 I CA -0.466 60.958 61.300 0.206 0.000 1.227 30 I CB 1.461 39.637 38.000 0.293 0.000 1.366 30 I HN 0.256 nan 8.210 nan 0.000 0.466 31 V N 6.223 126.212 119.914 0.125 0.000 2.444 31 V HA 0.322 4.446 4.120 0.005 0.000 0.294 31 V C 0.122 176.315 176.094 0.165 0.000 1.022 31 V CA -0.775 61.590 62.300 0.109 0.000 0.850 31 V CB 1.910 33.759 31.823 0.043 0.000 0.992 31 V HN 0.649 nan 8.190 nan 0.000 0.426 32 N N 3.120 121.965 118.700 0.241 0.000 2.678 32 N HA 0.163 4.906 4.740 0.005 0.000 0.231 32 N C -0.252 175.433 175.510 0.292 0.000 1.038 32 N CA 0.200 53.386 53.050 0.227 0.000 0.932 32 N CB 1.305 39.919 38.487 0.212 0.000 1.176 32 N HN 0.658 nan 8.380 nan 0.000 0.511 33 S N 1.988 117.855 115.700 0.279 0.000 2.523 33 S HA 0.082 4.556 4.470 0.005 0.000 0.275 33 S C 1.285 175.997 174.600 0.188 0.000 1.281 33 S CA -0.439 57.957 58.200 0.327 0.000 1.050 33 S CB 0.780 64.213 63.200 0.388 0.000 0.937 33 S HN 0.640 nan 8.310 nan 0.000 0.492 34 E N 3.267 123.552 120.200 0.143 0.000 2.058 34 E HA -0.190 4.164 4.350 0.005 0.000 0.194 34 E C 1.376 177.968 176.600 -0.012 0.000 0.997 34 E CA 1.614 58.047 56.400 0.055 0.000 0.801 34 E CB -0.010 29.709 29.700 0.032 0.000 0.746 34 E HN 0.877 nan 8.360 nan 0.000 0.450 35 E N -1.067 119.086 120.200 -0.078 0.000 2.112 35 E HA -0.098 4.255 4.350 0.005 0.000 0.190 35 E C 1.594 177.925 176.600 -0.449 0.000 0.979 35 E CA 0.733 56.933 56.400 -0.333 0.000 0.814 35 E CB 0.142 29.489 29.700 -0.589 0.000 0.762 35 E HN 0.439 nan 8.360 nan 0.000 0.460 36 H N -1.017 118.110 119.070 0.095 0.000 2.893 36 H HA 0.266 4.826 4.556 0.006 0.000 0.270 36 H C 1.056 176.430 175.328 0.076 0.000 1.095 36 H CA 0.553 56.654 56.048 0.088 0.000 1.186 36 H CB 1.233 31.063 29.762 0.113 0.000 1.562 36 H HN 0.193 nan 8.280 nan 0.000 0.536 37 G N 1.111 109.998 108.800 0.145 0.000 2.593 37 G HA2 -0.289 3.675 3.960 0.005 0.000 0.237 37 G HA3 -0.289 3.675 3.960 0.005 0.000 0.237 37 G C -0.388 174.586 174.900 0.123 0.000 1.312 37 G CA -0.197 44.967 45.100 0.106 0.000 0.896 37 G HN 0.151 nan 8.290 nan 0.000 0.574 38 V N 2.356 122.319 119.914 0.082 0.000 2.488 38 V HA 0.531 4.654 4.120 0.005 0.000 0.277 38 V C 0.315 176.430 176.094 0.035 0.000 1.046 38 V CA 0.015 62.356 62.300 0.068 0.000 0.986 38 V CB 1.231 33.082 31.823 0.047 0.000 0.989 38 V HN 0.673 nan 8.190 nan 0.000 0.475 39 K N 3.208 123.608 120.400 0.001 0.000 2.340 39 K HA 0.894 5.217 4.320 0.005 0.000 0.244 39 K C -0.604 175.835 176.600 -0.268 0.000 0.973 39 K CA -0.640 55.547 56.287 -0.165 0.000 0.828 39 K CB 2.571 34.973 32.500 -0.163 0.000 1.226 39 K HN 0.696 nan 8.250 nan 0.000 0.437 40 A N 1.945 124.483 122.820 -0.470 0.000 2.374 40 A HA 0.755 5.078 4.320 0.005 0.000 0.305 40 A C -1.673 175.612 177.584 -0.498 0.000 1.053 40 A CA -0.579 51.291 52.037 -0.278 0.000 0.726 40 A CB 0.729 19.735 19.000 0.009 0.000 1.229 40 A HN 0.563 nan 8.150 nan 0.000 0.431 41 Y N 0.088 120.464 120.300 0.127 0.000 2.638 41 Y HA 0.466 5.020 4.550 0.006 0.000 0.339 41 Y C 0.572 176.513 175.900 0.070 0.000 1.084 41 Y CA -0.900 57.183 58.100 -0.028 0.000 1.068 41 Y CB 1.202 39.601 38.460 -0.101 0.000 1.294 41 Y HN 0.841 nan 8.280 nan 0.000 0.480 42 Q N 0.779 120.625 119.800 0.076 0.000 2.326 42 Q HA 0.201 4.545 4.340 0.005 0.000 0.314 42 Q C 0.338 176.398 176.000 0.100 0.000 1.091 42 Q CA 0.511 56.391 55.803 0.129 0.000 0.974 42 Q CB 0.881 29.607 28.738 -0.020 0.000 1.220 42 Q HN 0.870 nan 8.270 nan 0.000 0.398 43 A N 4.340 127.220 122.820 0.100 0.000 1.930 43 A HA 0.025 4.348 4.320 0.005 0.000 0.215 43 A C 0.874 178.444 177.584 -0.022 0.000 1.176 43 A CA 0.615 52.675 52.037 0.037 0.000 0.632 43 A CB 0.138 19.159 19.000 0.034 0.000 0.819 43 A HN 0.761 nan 8.150 nan 0.000 0.445 44 M N -0.164 119.418 119.600 -0.031 0.000 2.249 44 M HA 0.195 4.679 4.480 0.005 0.000 0.351 44 M C 0.247 176.485 176.300 -0.103 0.000 1.180 44 M CA -0.825 54.438 55.300 -0.061 0.000 1.127 44 M CB 0.283 32.855 32.600 -0.048 0.000 1.546 44 M HN 0.336 nan 8.290 nan 0.000 0.461 45 C N 6.729 125.960 119.300 -0.114 0.000 2.597 45 C HA 0.072 4.535 4.460 0.005 0.000 0.412 45 C C -0.583 174.338 174.990 -0.115 0.000 1.348 45 C CA -0.823 58.114 59.018 -0.135 0.000 1.769 45 C CB -0.081 27.596 27.740 -0.105 0.000 2.641 45 C HN 0.659 nan 8.230 nan 0.000 0.612 46 P HA -0.134 nan 4.420 nan 0.000 0.223 46 P C 1.279 178.552 177.300 -0.045 0.000 1.151 46 P CA 1.567 64.665 63.100 -0.004 0.000 0.787 46 P CB -0.276 31.509 31.700 0.142 0.000 0.788 47 H N -0.253 118.567 119.070 -0.417 0.000 2.284 47 H HA 0.067 4.625 4.556 0.003 0.000 0.304 47 H C 0.578 175.755 175.328 -0.251 0.000 1.069 47 H CA 1.084 56.787 56.048 -0.574 0.000 1.327 47 H CB 0.484 29.467 29.762 -1.299 0.000 1.387 47 H HN 0.113 nan 8.280 nan 0.000 0.498 48 Q N -0.288 119.310 119.800 -0.337 0.000 2.687 48 Q HA 0.175 4.518 4.340 0.005 0.000 0.305 48 Q C -0.982 174.926 176.000 -0.154 0.000 1.006 48 Q CA -0.824 54.819 55.803 -0.266 0.000 0.763 48 Q CB 1.967 30.525 28.738 -0.301 0.000 1.506 48 Q HN 0.256 nan 8.270 nan 0.000 0.459 49 E N 1.615 121.746 120.200 -0.115 0.000 1.972 49 E HA 0.197 4.550 4.350 0.005 0.000 0.292 49 E C -0.617 175.936 176.600 -0.079 0.000 1.193 49 E CA 0.237 56.587 56.400 -0.083 0.000 1.228 49 E CB -0.052 29.610 29.700 -0.063 0.000 1.167 49 E HN 0.268 nan 8.360 nan 0.000 0.479 50 I N 2.317 122.835 120.570 -0.086 0.000 2.465 50 I HA 0.263 4.436 4.170 0.005 0.000 0.291 50 I C 0.381 176.456 176.117 -0.069 0.000 1.014 50 I CA -0.966 60.285 61.300 -0.081 0.000 1.093 50 I CB 1.669 39.606 38.000 -0.105 0.000 1.267 50 I HN 0.151 nan 8.210 nan 0.000 0.431 51 L N 5.873 127.062 121.223 -0.057 0.000 2.462 51 L HA 0.139 4.482 4.340 0.005 0.000 0.272 51 L C 1.527 178.370 176.870 -0.045 0.000 1.166 51 L CA -0.159 54.651 54.840 -0.050 0.000 0.880 51 L CB 0.639 42.670 42.059 -0.046 0.000 1.142 51 L HN 0.555 nan 8.230 nan 0.000 0.473 52 L N 2.129 123.323 121.223 -0.048 0.000 2.127 52 L HA -0.215 4.128 4.340 0.005 0.000 0.211 52 L C 2.559 179.422 176.870 -0.011 0.000 1.089 52 L CA 1.401 56.219 54.840 -0.035 0.000 0.757 52 L CB -0.342 41.669 42.059 -0.081 0.000 0.899 52 L HN 0.910 nan 8.230 nan 0.000 0.434 53 S N -0.854 114.835 115.700 -0.020 0.000 2.469 53 S HA -0.183 4.290 4.470 0.005 0.000 0.238 53 S C 1.488 176.086 174.600 -0.003 0.000 0.998 53 S CA 0.968 59.162 58.200 -0.010 0.000 0.957 53 S CB -0.355 62.822 63.200 -0.039 0.000 0.764 53 S HN 0.534 nan 8.310 nan 0.000 0.514 54 E N 1.306 121.499 120.200 -0.011 0.000 2.502 54 E HA 0.196 4.549 4.350 0.005 0.000 0.194 54 E C 1.392 177.996 176.600 0.008 0.000 1.062 54 E CA 0.157 56.551 56.400 -0.009 0.000 0.867 54 E CB -0.036 29.649 29.700 -0.025 0.000 0.888 54 E HN 0.674 nan 8.360 nan 0.000 0.510 55 G N 1.120 109.936 108.800 0.026 0.000 2.624 55 G HA2 0.189 4.152 3.960 0.005 0.000 0.217 55 G HA3 0.189 4.152 3.960 0.005 0.000 0.217 55 G C -0.045 174.901 174.900 0.077 0.000 1.506 55 G CA -0.164 44.966 45.100 0.050 0.000 1.072 55 G HN 0.212 nan 8.290 nan 0.000 0.568 56 S N -2.079 113.686 115.700 0.108 0.000 2.568 56 S HA 0.594 5.067 4.470 0.005 0.000 0.302 56 S C -1.509 173.229 174.600 0.230 0.000 1.082 56 S CA -0.693 57.589 58.200 0.136 0.000 1.009 56 S CB 2.004 65.265 63.200 0.102 0.000 1.069 56 S HN 0.757 nan 8.310 nan 0.000 0.500 57 Y N 0.781 121.121 120.300 0.067 0.000 2.373 57 Y HA 0.559 5.112 4.550 0.005 0.000 0.327 57 Y C -0.981 174.964 175.900 0.074 0.000 1.036 57 Y CA -1.061 57.088 58.100 0.082 0.000 1.265 57 Y CB 0.755 39.270 38.460 0.093 0.000 1.108 57 Y HN 0.963 nan 8.280 nan 0.000 0.471 58 E N 2.544 122.769 120.200 0.040 0.000 2.321 58 E HA 0.491 4.844 4.350 0.005 0.000 0.278 58 E C 0.017 176.602 176.600 -0.026 0.000 0.902 58 E CA -0.478 55.870 56.400 -0.085 0.000 0.758 58 E CB 1.846 31.541 29.700 -0.008 0.000 1.213 58 E HN 0.829 nan 8.360 nan 0.000 0.426 59 G N 1.713 110.473 108.800 -0.066 0.000 2.305 59 G HA2 -0.255 3.708 3.960 0.005 0.000 0.287 59 G HA3 -0.255 3.708 3.960 0.005 0.000 0.287 59 G C 0.861 175.809 174.900 0.080 0.000 1.036 59 G CA 0.843 45.946 45.100 0.005 0.000 0.887 59 G HN 1.226 nan 8.290 nan 0.000 0.505 60 G N -3.370 105.509 108.800 0.130 0.000 2.179 60 G HA2 -0.010 3.953 3.960 0.005 0.000 0.260 60 G HA3 -0.010 3.953 3.960 0.005 0.000 0.260 60 G C 0.307 175.417 174.900 0.351 0.000 0.977 60 G CA 0.594 45.878 45.100 0.308 0.000 0.641 60 G HN 1.699 nan 8.290 nan 0.000 0.533 61 V N 1.367 121.476 119.914 0.325 0.000 2.448 61 V HA 0.628 4.751 4.120 0.005 0.000 0.295 61 V C 0.394 176.685 176.094 0.329 0.000 1.025 61 V CA -0.824 61.629 62.300 0.254 0.000 0.859 61 V CB 1.808 33.720 31.823 0.148 0.000 0.988 61 V HN 0.294 nan 8.190 nan 0.000 0.431 62 I N 3.839 124.558 120.570 0.247 0.000 2.331 62 I HA 0.438 4.611 4.170 0.005 0.000 0.292 62 I C 0.168 176.439 176.117 0.256 0.000 0.998 62 I CA 0.121 61.552 61.300 0.218 0.000 1.267 62 I CB 1.628 39.679 38.000 0.086 0.000 1.386 62 I HN 0.539 nan 8.210 nan 0.000 0.476 63 T N 5.035 119.717 114.554 0.213 0.000 2.792 63 T HA 0.176 4.529 4.350 0.005 0.000 0.280 63 T C -0.481 174.327 174.700 0.180 0.000 0.990 63 T CA -0.364 61.848 62.100 0.188 0.000 0.960 63 T CB 1.250 70.194 68.868 0.127 0.000 0.939 63 T HN 0.648 nan 8.240 nan 0.000 0.439 64 C N 4.696 124.125 119.300 0.215 0.000 2.637 64 C HA 0.222 4.685 4.460 0.005 0.000 0.418 64 C C 2.176 177.199 174.990 0.054 0.000 1.319 64 C CA -0.427 58.668 59.018 0.129 0.000 1.949 64 C CB -0.544 27.275 27.740 0.131 0.000 2.639 64 C HN 1.075 nan 8.230 nan 0.000 0.594 65 R N 4.404 124.906 120.500 0.003 0.000 2.189 65 R HA 0.030 4.373 4.340 0.005 0.000 0.218 65 R C 1.646 177.896 176.300 -0.083 0.000 1.074 65 R CA 1.552 57.639 56.100 -0.022 0.000 0.991 65 R CB -0.312 29.972 30.300 -0.027 0.000 0.883 65 R HN 0.702 nan 8.270 nan 0.000 0.457 66 A N 1.279 123.989 122.820 -0.184 0.000 1.850 66 A HA -0.030 4.293 4.320 0.005 0.000 0.212 66 A C 0.789 178.028 177.584 -0.573 0.000 1.208 66 A CA 1.108 52.870 52.037 -0.459 0.000 0.609 66 A CB -0.262 18.350 19.000 -0.646 0.000 0.860 66 A HN 0.627 nan 8.150 nan 0.000 0.448 67 H N -2.817 116.284 119.070 0.052 0.000 2.750 67 H HA 0.456 5.015 4.556 0.006 0.000 0.252 67 H C -0.526 174.904 175.328 0.169 0.000 1.176 67 H CA -0.573 55.532 56.048 0.096 0.000 0.987 67 H CB 0.759 30.584 29.762 0.104 0.000 1.810 67 H HN 0.149 nan 8.280 nan 0.000 0.630 68 L N -0.207 121.133 121.223 0.196 0.000 3.865 68 L HA -0.215 4.128 4.340 0.005 0.000 0.408 68 L C -0.601 176.431 176.870 0.270 0.000 1.209 68 L CA 0.161 55.115 54.840 0.191 0.000 0.940 68 L CB -1.610 40.529 42.059 0.134 0.000 1.971 68 L HN 0.419 nan 8.230 nan 0.000 0.899 69 W N 0.496 121.785 121.300 -0.018 0.000 2.193 69 W HA 0.477 5.138 4.660 0.002 0.000 0.338 69 W C 1.284 177.621 176.519 -0.304 0.000 1.310 69 W CA 0.028 57.261 57.345 -0.186 0.000 1.243 69 W CB 0.081 29.452 29.460 -0.149 0.000 1.165 69 W HN 0.324 nan 8.180 nan 0.000 0.566 70 T N 0.192 114.533 114.554 -0.355 0.000 2.908 70 T HA 0.851 5.204 4.350 0.005 0.000 0.290 70 T C -1.144 173.110 174.700 -0.744 0.000 1.034 70 T CA -0.813 61.082 62.100 -0.342 0.000 1.010 70 T CB 1.557 70.350 68.868 -0.124 0.000 1.068 70 T HN 0.098 nan 8.240 nan 0.000 0.481 71 F N 0.785 120.759 119.950 0.039 0.000 2.591 71 F HA 0.448 4.978 4.527 0.005 0.000 0.309 71 F C 0.172 175.958 175.800 -0.025 0.000 1.098 71 F CA -1.238 56.754 58.000 -0.014 0.000 0.937 71 F CB 1.893 40.838 39.000 -0.092 0.000 1.250 71 F HN 0.600 nan 8.300 nan 0.000 0.447 72 N N 2.529 121.310 118.700 0.134 0.000 2.475 72 N HA -0.024 4.720 4.740 0.005 0.000 0.267 72 N C 0.724 176.249 175.510 0.025 0.000 1.169 72 N CA 0.115 53.209 53.050 0.074 0.000 0.947 72 N CB 0.970 39.485 38.487 0.046 0.000 1.061 72 N HN 0.792 nan 8.380 nan 0.000 0.466 73 D N 3.085 123.533 120.400 0.079 0.000 2.178 73 D HA -0.129 4.514 4.640 0.005 0.000 0.201 73 D C 1.455 177.826 176.300 0.118 0.000 0.980 73 D CA 1.318 55.368 54.000 0.084 0.000 0.842 73 D CB -0.598 40.333 40.800 0.218 0.000 0.948 73 D HN 0.651 nan 8.370 nan 0.000 0.472 74 G N -0.249 108.489 108.800 -0.104 0.000 2.551 74 G HA2 -0.075 3.888 3.960 0.005 0.000 0.216 74 G HA3 -0.075 3.888 3.960 0.005 0.000 0.216 74 G C 1.548 176.420 174.900 -0.047 0.000 1.137 74 G CA 1.227 46.128 45.100 -0.332 0.000 0.798 74 G HN 0.529 nan 8.290 nan 0.000 0.536 75 T N -4.767 109.794 114.554 0.012 0.000 2.958 75 T HA 0.394 4.747 4.350 0.005 0.000 0.256 75 T C 1.908 176.683 174.700 0.125 0.000 0.983 75 T CA 0.964 63.131 62.100 0.112 0.000 0.924 75 T CB 0.491 69.403 68.868 0.072 0.000 1.136 75 T HN 1.241 nan 8.240 nan 0.000 0.506 76 G N 1.428 110.135 108.800 -0.155 0.000 2.205 76 G HA2 -0.289 3.675 3.960 0.005 0.000 0.261 76 G HA3 -0.289 3.675 3.960 0.005 0.000 0.261 76 G C 0.027 174.901 174.900 -0.043 0.000 0.980 76 G CA 0.333 45.134 45.100 -0.498 0.000 0.632 76 G HN 0.882 nan 8.290 nan 0.000 0.533 77 H N 1.668 120.740 119.070 0.003 0.000 2.815 77 H HA 0.433 4.992 4.556 0.005 0.000 0.350 77 H C 1.304 176.700 175.328 0.114 0.000 1.080 77 H CA 0.850 56.937 56.048 0.065 0.000 1.433 77 H CB 0.640 30.414 29.762 0.019 0.000 1.432 77 H HN 0.411 nan 8.280 nan 0.000 0.592 78 G N 4.147 113.044 108.800 0.162 0.000 2.432 78 G HA2 0.169 4.132 3.960 0.005 0.000 0.239 78 G HA3 0.169 4.132 3.960 0.005 0.000 0.239 78 G C 0.924 175.862 174.900 0.064 0.000 1.291 78 G CA -0.279 44.804 45.100 -0.028 0.000 0.863 78 G HN 0.739 nan 8.290 nan 0.000 0.560 79 I N 1.155 121.643 120.570 -0.136 0.000 3.098 79 I HA 0.128 4.302 4.170 0.005 0.000 0.241 79 I C 0.410 176.439 176.117 -0.147 0.000 1.081 79 I CA 0.193 61.438 61.300 -0.093 0.000 1.487 79 I CB 0.210 38.165 38.000 -0.074 0.000 1.366 79 I HN 0.310 nan 8.210 nan 0.000 0.463 80 N N 1.895 120.465 118.700 -0.216 0.000 2.531 80 N HA 0.341 5.085 4.740 0.005 0.000 0.268 80 N C -2.618 172.665 175.510 -0.379 0.000 1.023 80 N CA -1.094 51.812 53.050 -0.240 0.000 0.896 80 N CB 1.793 40.186 38.487 -0.157 0.000 1.233 80 N HN -0.080 nan 8.380 nan 0.000 0.512 81 P HA 0.095 nan 4.420 nan 0.000 0.272 81 P C 0.429 177.529 177.300 -0.333 0.000 1.240 81 P CA -0.125 62.690 63.100 -0.474 0.000 0.791 81 P CB 0.893 32.168 31.700 -0.708 0.000 0.978 82 D N -0.087 120.195 120.400 -0.196 0.000 2.363 82 D HA -0.070 4.574 4.640 0.005 0.000 0.214 82 D C 0.359 176.673 176.300 0.024 0.000 1.093 82 D CA 0.219 54.196 54.000 -0.039 0.000 0.837 82 D CB -0.459 40.337 40.800 -0.008 0.000 0.948 82 D HN 0.277 nan 8.370 nan 0.000 0.507 83 D N 0.428 120.763 120.400 -0.107 0.000 2.346 83 D HA 0.103 4.746 4.640 0.005 0.000 0.206 83 D C 0.881 177.107 176.300 -0.123 0.000 1.001 83 D CA -0.113 53.835 54.000 -0.086 0.000 0.871 83 D CB -0.329 40.419 40.800 -0.086 0.000 0.943 83 D HN 0.204 nan 8.370 nan 0.000 0.518 84 A N 0.242 122.982 122.820 -0.134 0.000 2.332 84 A HA 0.656 4.979 4.320 0.005 0.000 0.258 84 A C 0.018 177.576 177.584 -0.043 0.000 1.087 84 A CA 0.100 52.150 52.037 0.022 0.000 0.802 84 A CB 0.593 19.727 19.000 0.225 0.000 1.042 84 A HN 0.470 nan 8.150 nan 0.000 0.489 85 A N 0.822 123.672 122.820 0.050 0.000 2.540 85 A HA 0.573 4.896 4.320 0.005 0.000 0.297 85 A C -0.806 176.758 177.584 -0.032 0.000 1.056 85 A CA -0.596 51.420 52.037 -0.035 0.000 0.700 85 A CB 0.628 19.496 19.000 -0.219 0.000 1.280 85 A HN 0.808 nan 8.150 nan 0.000 0.398 86 L N 2.073 123.205 121.223 -0.152 0.000 2.367 86 L HA 0.469 4.812 4.340 0.005 0.000 0.275 86 L C 1.117 177.917 176.870 -0.117 0.000 1.129 86 L CA -0.353 54.333 54.840 -0.256 0.000 0.839 86 L CB 1.032 42.785 42.059 -0.510 0.000 1.133 86 L HN 0.883 nan 8.230 nan 0.000 0.453 87 A N 3.529 126.271 122.820 -0.130 0.000 2.520 87 A HA 0.076 4.399 4.320 0.005 0.000 0.245 87 A C 0.204 177.663 177.584 -0.207 0.000 1.072 87 A CA -0.028 51.901 52.037 -0.181 0.000 0.761 87 A CB 0.025 18.862 19.000 -0.272 0.000 1.004 87 A HN 0.805 nan 8.150 nan 0.000 0.499 88 E N 1.799 121.912 120.200 -0.145 0.000 2.197 88 E HA 0.465 4.819 4.350 0.005 0.000 0.281 88 E C -1.551 174.878 176.600 -0.284 0.000 0.995 88 E CA -0.399 55.928 56.400 -0.121 0.000 0.808 88 E CB 0.552 30.275 29.700 0.038 0.000 1.093 88 E HN 0.600 nan 8.360 nan 0.000 0.394 89 Y N 3.876 124.138 120.300 -0.064 0.000 2.330 89 Y HA 0.318 4.871 4.550 0.005 0.000 0.336 89 Y C -2.013 173.863 175.900 -0.039 0.000 1.036 89 Y CA -2.800 55.266 58.100 -0.056 0.000 1.125 89 Y CB 0.984 39.406 38.460 -0.063 0.000 1.194 89 Y HN 0.487 nan 8.280 nan 0.000 0.469 90 P HA 0.081 nan 4.420 nan 0.000 0.268 90 P C -0.881 176.624 177.300 0.341 0.000 1.205 90 P CA 0.044 63.278 63.100 0.222 0.000 0.771 90 P CB 0.737 32.606 31.700 0.282 0.000 0.858 91 V N 3.426 123.508 119.914 0.279 0.000 2.680 91 V HA 0.353 4.477 4.120 0.005 0.000 0.309 91 V C 0.061 176.223 176.094 0.113 0.000 1.052 91 V CA -0.499 61.941 62.300 0.234 0.000 0.908 91 V CB 1.957 33.839 31.823 0.098 0.000 1.001 91 V HN 0.491 nan 8.190 nan 0.000 0.431 92 E N 2.245 122.468 120.200 0.038 0.000 2.222 92 E HA 0.602 4.956 4.350 0.005 0.000 0.267 92 E C -1.540 175.047 176.600 -0.023 0.000 0.884 92 E CA -0.695 55.613 56.400 -0.152 0.000 0.764 92 E CB 2.752 32.160 29.700 -0.486 0.000 1.169 92 E HN 0.409 nan 8.360 nan 0.000 0.413 93 V N 3.716 123.601 119.914 -0.049 0.000 2.370 93 V HA 0.262 4.386 4.120 0.005 0.000 0.279 93 V C -0.225 175.829 176.094 -0.066 0.000 1.029 93 V CA -0.624 61.670 62.300 -0.009 0.000 0.870 93 V CB 1.025 32.843 31.823 -0.008 0.000 0.984 93 V HN 0.513 nan 8.190 nan 0.000 0.451 94 K N 4.278 124.653 120.400 -0.042 0.000 2.521 94 K HA 0.555 4.879 4.320 0.005 0.000 0.248 94 K C 0.760 177.348 176.600 -0.020 0.000 0.978 94 K CA 0.273 56.495 56.287 -0.108 0.000 0.947 94 K CB 1.609 33.924 32.500 -0.307 0.000 1.165 94 K HN 0.946 nan 8.250 nan 0.000 0.445 95 G N 3.961 112.741 108.800 -0.033 0.000 2.565 95 G HA2 -0.377 3.586 3.960 0.005 0.000 0.295 95 G HA3 -0.377 3.586 3.960 0.005 0.000 0.295 95 G C 0.299 175.196 174.900 -0.005 0.000 1.165 95 G CA 0.714 45.805 45.100 -0.015 0.000 0.977 95 G HN 0.694 nan 8.290 nan 0.000 0.546 96 D N 1.303 121.708 120.400 0.008 0.000 2.368 96 D HA 0.252 4.895 4.640 0.005 0.000 0.218 96 D C -0.124 176.187 176.300 0.019 0.000 1.112 96 D CA 0.390 54.392 54.000 0.003 0.000 0.834 96 D CB 0.098 40.896 40.800 -0.004 0.000 0.953 96 D HN 0.388 nan 8.370 nan 0.000 0.505 97 D N 0.673 121.110 120.400 0.061 0.000 2.248 97 D HA 0.358 5.002 4.640 0.005 0.000 0.246 97 D C 0.092 176.481 176.300 0.149 0.000 1.027 97 D CA -0.514 53.537 54.000 0.086 0.000 0.853 97 D CB 2.413 43.311 40.800 0.164 0.000 1.243 97 D HN 0.079 nan 8.370 nan 0.000 0.462 98 I N 2.390 122.979 120.570 0.031 0.000 2.315 98 I HA 0.195 4.368 4.170 0.005 0.000 0.291 98 I C -0.532 175.594 176.117 0.016 0.000 1.006 98 I CA -0.550 60.777 61.300 0.045 0.000 1.265 98 I CB 0.520 38.486 38.000 -0.056 0.000 1.387 98 I HN 0.158 nan 8.210 nan 0.000 0.475 99 Y N 5.047 125.349 120.300 0.002 0.000 2.387 99 Y HA 0.654 5.207 4.550 0.005 0.000 0.336 99 Y C -0.035 175.980 175.900 0.192 0.000 1.067 99 Y CA -0.836 57.316 58.100 0.085 0.000 1.114 99 Y CB 1.990 40.509 38.460 0.098 0.000 1.208 99 Y HN 0.173 nan 8.280 nan 0.000 0.458 100 V N 1.365 121.441 119.914 0.269 0.000 2.962 100 V HA 0.509 4.632 4.120 0.005 0.000 0.313 100 V C -0.778 175.285 176.094 -0.051 0.000 1.099 100 V CA -0.957 61.444 62.300 0.167 0.000 0.971 100 V CB 2.141 33.954 31.823 -0.017 0.000 1.028 100 V HN 0.697 nan 8.190 nan 0.000 0.430 101 S N 0.715 116.210 115.700 -0.342 0.000 2.519 101 S HA 0.504 4.977 4.470 0.005 0.000 0.309 101 S C 0.556 174.979 174.600 -0.295 0.000 1.100 101 S CA 0.214 58.096 58.200 -0.530 0.000 1.059 101 S CB 1.498 64.042 63.200 -1.093 0.000 1.008 101 S HN 1.066 nan 8.310 nan 0.000 0.478 102 T N 1.126 115.514 114.554 -0.277 0.000 3.092 102 T HA 0.323 4.676 4.350 0.005 0.000 0.258 102 T C 0.397 175.058 174.700 -0.066 0.000 1.031 102 T CA -0.287 61.684 62.100 -0.216 0.000 0.925 102 T CB -0.227 68.387 68.868 -0.424 0.000 1.036 102 T HN 0.508 nan 8.240 nan 0.000 0.544 103 K N 1.538 121.874 120.400 -0.106 0.000 2.436 103 K HA 0.402 4.725 4.320 0.005 0.000 0.282 103 K C 1.390 177.976 176.600 -0.023 0.000 1.044 103 K CA 1.231 57.479 56.287 -0.066 0.000 1.028 103 K CB -0.472 31.974 32.500 -0.089 0.000 0.919 103 K HN 0.382 nan 8.250 nan 0.000 0.474 104 G N 3.650 112.450 108.800 0.001 0.000 2.179 104 G HA2 -0.249 3.714 3.960 0.005 0.000 0.260 104 G HA3 -0.249 3.714 3.960 0.005 0.000 0.260 104 G C -0.002 174.918 174.900 0.034 0.000 0.977 104 G CA 0.195 45.303 45.100 0.013 0.000 0.641 104 G HN 0.557 nan 8.290 nan 0.000 0.533 105 I N 0.680 121.294 120.570 0.073 0.000 2.465 105 I HA 0.586 4.759 4.170 0.005 0.000 0.291 105 I C 0.198 176.395 176.117 0.133 0.000 1.014 105 I CA -0.973 60.386 61.300 0.099 0.000 1.093 105 I CB 1.790 39.890 38.000 0.167 0.000 1.267 105 I HN -0.064 nan 8.210 nan 0.000 0.431 106 L N 6.752 128.010 121.223 0.059 0.000 2.333 106 L HA 0.597 4.940 4.340 0.005 0.000 0.269 106 L C -2.334 174.542 176.870 0.010 0.000 1.010 106 L CA -1.872 53.002 54.840 0.056 0.000 0.818 106 L CB 1.779 43.855 42.059 0.028 0.000 1.306 106 L HN 0.290 nan 8.230 nan 0.000 0.430 107 P HA 0.113 nan 4.420 nan 0.000 0.272 107 P C -1.280 176.008 177.300 -0.019 0.000 1.223 107 P CA -0.435 62.657 63.100 -0.012 0.000 0.784 107 P CB 0.359 32.072 31.700 0.021 0.000 0.923 108 N N 2.195 120.875 118.700 -0.034 0.000 2.472 108 N HA 0.200 4.943 4.740 0.005 0.000 0.277 108 N C -0.287 175.228 175.510 0.008 0.000 1.081 108 N CA -0.048 52.996 53.050 -0.009 0.000 0.973 108 N CB 0.719 39.199 38.487 -0.010 0.000 1.105 108 N HN 0.293 nan 8.380 nan 0.000 0.470 109 K N 1.171 121.586 120.400 0.024 0.000 2.507 109 K HA 0.614 4.937 4.320 0.005 0.000 0.252 109 K C -0.618 176.019 176.600 0.062 0.000 0.943 109 K CA -0.751 55.553 56.287 0.028 0.000 0.808 109 K CB 2.370 34.875 32.500 0.008 0.000 1.142 109 K HN 0.498 nan 8.250 nan 0.000 0.426 110 A N 0.000 122.885 122.820 0.108 0.000 2.254 110 A HA 0.000 4.323 4.320 0.005 0.000 0.244 110 A CA 0.000 52.139 52.037 0.171 0.000 0.836 110 A CB 0.000 19.211 19.000 0.352 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486