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 3ff7_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDWVIPPISL PXXXKGPFPK NLVQIKSNKD KEGKVFYSIT GQGADTPPVG DATA SEQUENCE VFIIERETGW LKVTEPLDRE RIATYTLFSH AVSSNGNAVE DPMEILITVT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.328 55.300 0.046 0.000 0.988 0 M CB 0.000 32.645 32.600 0.076 0.000 1.302 1 D N 3.189 123.560 120.400 -0.048 0.000 2.620 1 D HA 0.158 4.797 4.640 -0.000 0.000 0.260 1 D C -0.900 175.361 176.300 -0.065 0.000 1.367 1 D CA 0.152 54.110 54.000 -0.071 0.000 0.805 1 D CB 0.376 41.102 40.800 -0.124 0.000 1.096 1 D HN 0.594 nan 8.370 nan 0.000 0.488 2 W N 1.228 122.528 121.300 0.000 0.000 2.216 2 W HA 0.249 4.909 4.660 0.001 0.000 0.326 2 W C 0.326 176.824 176.519 -0.035 0.000 1.319 2 W CA -0.295 57.044 57.345 -0.010 0.000 1.213 2 W CB 1.149 30.600 29.460 -0.015 0.000 1.171 2 W HN -0.301 nan 8.180 nan 0.000 0.557 3 V N 6.562 126.635 119.914 0.265 0.000 2.376 3 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 3 V C -0.330 175.795 176.094 0.053 0.000 1.015 3 V CA -0.850 61.510 62.300 0.100 0.000 0.834 3 V CB 0.778 32.618 31.823 0.029 0.000 1.001 3 V HN 0.218 nan 8.190 nan 0.000 0.428 4 I N 6.286 126.858 120.570 0.004 0.000 2.382 4 I HA 0.492 4.662 4.170 -0.000 0.000 0.285 4 I C -2.086 173.988 176.117 -0.072 0.000 1.007 4 I CA -2.286 58.975 61.300 -0.065 0.000 1.142 4 I CB 1.260 39.195 38.000 -0.107 0.000 1.289 4 I HN 0.415 nan 8.210 nan 0.000 0.453 5 P HA 0.325 nan 4.420 nan 0.000 0.274 5 P C -2.488 174.773 177.300 -0.064 0.000 1.256 5 P CA -0.975 62.082 63.100 -0.072 0.000 0.795 5 P CB -0.178 31.471 31.700 -0.086 0.000 1.038 6 P HA 0.210 nan 4.420 nan 0.000 0.276 6 P C -0.723 176.558 177.300 -0.031 0.000 1.253 6 P CA 0.328 63.406 63.100 -0.038 0.000 0.766 6 P CB 0.406 32.091 31.700 -0.025 0.000 0.845 7 I N 2.819 123.366 120.570 -0.039 0.000 2.353 7 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 7 I C 0.632 176.745 176.117 -0.006 0.000 0.992 7 I CA -0.129 61.156 61.300 -0.025 0.000 1.268 7 I CB 1.358 39.327 38.000 -0.052 0.000 1.387 7 I HN 0.399 nan 8.210 nan 0.000 0.478 8 S N 6.933 122.642 115.700 0.014 0.000 2.672 8 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 8 S C -0.763 173.861 174.600 0.041 0.000 1.145 8 S CA -0.942 57.272 58.200 0.023 0.000 1.013 8 S CB 0.993 64.204 63.200 0.017 0.000 1.017 8 S HN 0.461 nan 8.310 nan 0.000 0.487 9 L N 4.305 125.562 121.223 0.057 0.000 2.456 9 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 9 L C -1.049 175.853 176.870 0.053 0.000 1.189 9 L CA -1.432 53.455 54.840 0.078 0.000 0.846 9 L CB -0.171 41.954 42.059 0.111 0.000 1.111 9 L HN 0.620 nan 8.230 nan 0.000 0.475 15 G N 0.552 109.548 108.800 0.327 0.000 4.329 15 G HA2 0.282 4.242 3.960 -0.000 0.000 0.132 15 G HA3 0.282 4.242 3.960 -0.000 0.000 0.132 15 G C -2.055 172.929 174.900 0.139 0.000 1.654 15 G CA 0.662 45.865 45.100 0.172 0.000 0.966 15 G HN 1.080 nan 8.290 nan 0.000 0.310 16 P HA 0.606 nan 4.420 nan 0.000 0.234 16 P C -1.471 175.690 177.300 -0.232 0.000 1.799 16 P CA -0.200 62.835 63.100 -0.107 0.000 1.118 16 P CB -0.204 31.410 31.700 -0.142 0.000 1.827 17 F N 3.873 123.800 119.950 -0.039 0.000 2.425 17 F HA 0.433 4.959 4.527 -0.001 0.000 0.331 17 F C -0.977 174.798 175.800 -0.040 0.000 1.085 17 F CA -2.062 55.913 58.000 -0.043 0.000 1.028 17 F CB 0.477 39.449 39.000 -0.047 0.000 1.177 17 F HN 0.211 nan 8.300 nan 0.000 0.487 18 P HA 0.169 nan 4.420 nan 0.000 0.274 18 P C -1.355 175.896 177.300 -0.082 0.000 1.231 18 P CA -0.634 62.527 63.100 0.101 0.000 0.790 18 P CB 1.194 32.938 31.700 0.072 0.000 0.951 19 K N 2.105 122.406 120.400 -0.164 0.000 2.206 19 K HA 0.217 4.537 4.320 -0.000 0.000 0.264 19 K C -0.185 176.360 176.600 -0.092 0.000 0.967 19 K CA -0.670 55.473 56.287 -0.240 0.000 0.844 19 K CB 0.645 32.895 32.500 -0.418 0.000 1.099 19 K HN 0.314 nan 8.250 nan 0.000 0.441 20 N N 3.573 122.215 118.700 -0.097 0.000 2.492 20 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 20 N C 0.665 176.235 175.510 0.100 0.000 1.215 20 N CA 0.134 53.194 53.050 0.016 0.000 0.923 20 N CB 0.808 39.192 38.487 -0.172 0.000 1.092 20 N HN 0.541 nan 8.380 nan 0.000 0.448 21 L N 1.007 122.352 121.223 0.203 0.000 2.546 21 L HA 0.320 4.660 4.340 -0.000 0.000 0.182 21 L C 0.548 177.536 176.870 0.196 0.000 1.167 21 L CA 0.258 55.192 54.840 0.157 0.000 0.845 21 L CB -0.123 42.016 42.059 0.133 0.000 1.134 21 L HN 0.417 nan 8.230 nan 0.000 0.500 22 V N -2.995 117.025 119.914 0.178 0.000 3.206 22 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 22 V C -1.292 174.642 176.094 -0.266 0.000 1.257 22 V CA -0.829 61.484 62.300 0.022 0.000 1.057 22 V CB 1.894 33.675 31.823 -0.070 0.000 1.075 22 V HN 0.279 nan 8.190 nan 0.000 0.443 23 Q N 1.882 121.248 119.800 -0.724 0.000 2.347 23 Q HA 0.684 5.024 4.340 -0.000 0.000 0.262 23 Q C -0.556 175.105 176.000 -0.565 0.000 0.980 23 Q CA -0.709 54.459 55.803 -1.057 0.000 0.867 23 Q CB 1.493 29.224 28.738 -1.678 0.000 1.242 23 Q HN 0.898 nan 8.270 nan 0.000 0.453 24 I N 0.858 121.151 120.570 -0.461 0.000 2.793 24 I HA 0.696 4.865 4.170 -0.000 0.000 0.313 24 I C -0.907 174.967 176.117 -0.406 0.000 0.998 24 I CA -0.812 60.302 61.300 -0.310 0.000 1.140 24 I CB 1.578 39.453 38.000 -0.209 0.000 1.327 24 I HN 0.619 nan 8.210 nan 0.000 0.491 25 K N 1.992 122.298 120.400 -0.156 0.000 2.607 25 K HA 0.542 4.861 4.320 -0.000 0.000 0.287 25 K C -1.561 175.089 176.600 0.084 0.000 0.996 25 K CA -0.792 55.419 56.287 -0.127 0.000 0.876 25 K CB 1.583 34.020 32.500 -0.106 0.000 1.496 25 K HN 0.682 nan 8.250 nan 0.000 0.415 26 S N 0.267 115.984 115.700 0.028 0.000 2.482 26 S HA 0.292 4.762 4.470 -0.000 0.000 0.303 26 S C -0.179 174.347 174.600 -0.124 0.000 1.091 26 S CA -0.806 57.247 58.200 -0.244 0.000 1.057 26 S CB 0.967 63.827 63.200 -0.567 0.000 1.031 26 S HN 0.635 nan 8.310 nan 0.000 0.485 27 N N 2.910 121.539 118.700 -0.118 0.000 2.571 27 N HA 0.042 4.782 4.740 -0.000 0.000 0.189 27 N C 0.858 176.311 175.510 -0.096 0.000 1.154 27 N CA 0.235 53.237 53.050 -0.080 0.000 0.907 27 N CB 0.082 38.535 38.487 -0.057 0.000 0.977 27 N HN 0.531 nan 8.380 nan 0.000 0.449 28 K N 1.031 121.345 120.400 -0.142 0.000 2.504 28 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 28 K C 0.792 177.320 176.600 -0.120 0.000 1.036 28 K CA 0.496 56.702 56.287 -0.135 0.000 0.984 28 K CB -0.011 32.382 32.500 -0.180 0.000 0.788 28 K HN 0.393 nan 8.250 nan 0.000 0.488 29 D N 0.894 121.228 120.400 -0.110 0.000 2.348 29 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 29 D C 1.192 177.447 176.300 -0.075 0.000 0.970 29 D CA 0.767 54.707 54.000 -0.099 0.000 0.889 29 D CB -0.139 40.625 40.800 -0.061 0.000 0.912 29 D HN 0.238 nan 8.370 nan 0.000 0.524 30 K N 0.289 120.651 120.400 -0.063 0.000 2.444 30 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 30 K C 0.841 177.413 176.600 -0.046 0.000 1.024 30 K CA 0.262 56.520 56.287 -0.048 0.000 1.077 30 K CB 0.170 32.647 32.500 -0.039 0.000 0.833 30 K HN 0.112 nan 8.250 nan 0.000 0.517 31 E N 0.400 120.567 120.200 -0.056 0.000 2.485 31 E HA 0.169 4.518 4.350 -0.000 0.000 0.213 31 E C 0.235 176.806 176.600 -0.049 0.000 0.923 31 E CA -0.073 56.298 56.400 -0.048 0.000 1.054 31 E CB 1.273 30.943 29.700 -0.050 0.000 1.077 31 E HN 0.441 nan 8.360 nan 0.000 0.509 32 G N 0.914 109.675 108.800 -0.065 0.000 2.368 32 G HA2 0.155 4.114 3.960 -0.000 0.000 0.293 32 G HA3 0.155 4.114 3.960 -0.000 0.000 0.293 32 G C -1.719 173.115 174.900 -0.111 0.000 1.467 32 G CA -1.003 44.058 45.100 -0.065 0.000 0.804 32 G HN -0.063 nan 8.290 nan 0.000 0.535 33 K N 0.324 120.652 120.400 -0.119 0.000 2.379 33 K HA 0.502 4.822 4.320 -0.000 0.000 0.284 33 K C -0.269 176.093 176.600 -0.396 0.000 1.044 33 K CA -0.261 55.872 56.287 -0.257 0.000 0.974 33 K CB 0.683 33.049 32.500 -0.223 0.000 0.962 33 K HN 0.259 nan 8.250 nan 0.000 0.474 34 V N 5.563 125.143 119.914 -0.557 0.000 2.667 34 V HA 0.471 4.591 4.120 -0.000 0.000 0.308 34 V C -0.761 174.728 176.094 -1.007 0.000 1.048 34 V CA -0.747 61.176 62.300 -0.628 0.000 0.928 34 V CB 1.199 32.681 31.823 -0.567 0.000 1.004 34 V HN 0.581 nan 8.190 nan 0.000 0.444 35 F N 2.710 122.392 119.950 -0.447 0.000 2.507 35 F HA 0.658 5.184 4.527 -0.001 0.000 0.325 35 F C -0.491 175.091 175.800 -0.364 0.000 1.116 35 F CA -0.657 57.158 58.000 -0.308 0.000 0.930 35 F CB 1.488 40.423 39.000 -0.108 0.000 1.146 35 F HN 0.329 nan 8.300 nan 0.000 0.447 36 Y N 0.837 121.290 120.300 0.253 0.000 2.420 36 Y HA 0.671 5.220 4.550 -0.001 0.000 0.334 36 Y C 0.219 176.269 175.900 0.250 0.000 1.094 36 Y CA -0.828 57.426 58.100 0.256 0.000 1.126 36 Y CB 2.100 40.690 38.460 0.217 0.000 1.217 36 Y HN 0.578 nan 8.280 nan 0.000 0.462 37 S N 2.435 118.401 115.700 0.444 0.000 2.570 37 S HA 0.869 5.339 4.470 -0.000 0.000 0.270 37 S C -1.232 173.604 174.600 0.393 0.000 1.149 37 S CA -0.963 57.439 58.200 0.337 0.000 0.837 37 S CB 1.510 64.851 63.200 0.235 0.000 1.124 37 S HN 0.695 nan 8.310 nan 0.000 0.465 38 I N -0.682 120.072 120.570 0.307 0.000 2.689 38 I HA 0.884 5.054 4.170 -0.000 0.000 0.299 38 I C -0.598 175.692 176.117 0.288 0.000 1.059 38 I CA -0.820 60.657 61.300 0.296 0.000 1.055 38 I CB 2.301 40.401 38.000 0.168 0.000 1.243 38 I HN 0.877 nan 8.210 nan 0.000 0.425 39 T N 0.545 115.307 114.554 0.347 0.000 2.901 39 T HA 0.959 5.309 4.350 -0.000 0.000 0.293 39 T C -0.076 174.815 174.700 0.318 0.000 1.084 39 T CA -0.465 61.812 62.100 0.294 0.000 1.008 39 T CB 1.646 70.694 68.868 0.300 0.000 1.170 39 T HN 1.891 nan 8.240 nan 0.000 0.509 40 G N 0.239 109.193 108.800 0.257 0.000 2.357 40 G HA2 0.182 4.142 3.960 -0.000 0.000 0.643 40 G HA3 0.182 4.142 3.960 -0.000 0.000 0.643 40 G C -1.051 173.981 174.900 0.219 0.000 1.358 40 G CA -0.670 44.591 45.100 0.269 0.000 0.986 40 G HN 1.000 nan 8.290 nan 0.000 0.620 41 Q N 0.328 120.256 119.800 0.213 0.000 2.255 41 Q HA 0.410 4.749 4.340 -0.000 0.000 0.280 41 Q C 1.392 177.596 176.000 0.341 0.000 1.068 41 Q CA 1.650 57.579 55.803 0.210 0.000 0.911 41 Q CB -0.073 28.756 28.738 0.151 0.000 1.157 41 Q HN 2.563 nan 8.270 nan 0.000 0.380 42 G N 2.440 111.439 108.800 0.332 0.000 2.238 42 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 42 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 42 G C 0.342 175.416 174.900 0.291 0.000 0.996 42 G CA 0.229 45.575 45.100 0.410 0.000 0.632 42 G HN 0.898 nan 8.290 nan 0.000 0.503 43 A N 0.804 123.770 122.820 0.244 0.000 2.283 43 A HA 0.543 4.862 4.320 -0.000 0.000 0.225 43 A C 1.626 179.298 177.584 0.146 0.000 2.109 43 A CA 1.585 53.741 52.037 0.198 0.000 0.889 43 A CB -0.177 18.941 19.000 0.197 0.000 1.437 43 A HN 0.651 nan 8.150 nan 0.000 0.595 44 D N 0.074 120.556 120.400 0.138 0.000 2.369 44 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 44 D C 0.406 176.759 176.300 0.089 0.000 1.077 44 D CA 0.997 55.058 54.000 0.101 0.000 0.842 44 D CB -0.309 40.543 40.800 0.087 0.000 0.947 44 D HN 0.405 nan 8.370 nan 0.000 0.509 45 T N -3.584 111.033 114.554 0.106 0.000 2.906 45 T HA 0.560 4.909 4.350 -0.000 0.000 0.295 45 T C -3.131 171.630 174.700 0.101 0.000 1.061 45 T CA -2.275 59.879 62.100 0.090 0.000 1.000 45 T CB 1.965 70.884 68.868 0.086 0.000 1.103 45 T HN -0.357 nan 8.240 nan 0.000 0.486 46 P HA 0.103 nan 4.420 nan 0.000 0.261 46 P C -2.293 175.074 177.300 0.112 0.000 1.165 46 P CA -0.496 62.653 63.100 0.081 0.000 0.759 46 P CB -0.285 31.449 31.700 0.056 0.000 0.772 47 P HA 0.027 nan 4.420 nan 0.000 0.280 47 P C -0.405 176.956 177.300 0.101 0.000 1.300 47 P CA 0.118 63.283 63.100 0.107 0.000 0.785 47 P CB 0.424 32.197 31.700 0.123 0.000 0.874 48 V N 3.838 123.794 119.914 0.070 0.000 2.655 48 V HA 0.229 4.348 4.120 -0.000 0.000 0.300 48 V C 1.782 177.899 176.094 0.038 0.000 1.044 48 V CA 1.540 63.878 62.300 0.064 0.000 1.095 48 V CB -0.127 31.725 31.823 0.049 0.000 0.952 48 V HN 1.003 nan 8.190 nan 0.000 0.485 49 G N 3.529 112.358 108.800 0.047 0.000 2.153 49 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 49 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 49 G C 0.525 175.390 174.900 -0.058 0.000 0.994 49 G CA 0.310 45.420 45.100 0.017 0.000 0.698 49 G HN 0.675 nan 8.290 nan 0.000 0.521 50 V N -1.218 118.629 119.914 -0.111 0.000 2.427 50 V HA 0.190 4.310 4.120 -0.000 0.000 0.248 50 V C 1.195 176.886 176.094 -0.670 0.000 1.051 50 V CA 1.757 63.827 62.300 -0.383 0.000 1.048 50 V CB -0.386 31.162 31.823 -0.457 0.000 0.666 50 V HN 0.344 nan 8.190 nan 0.000 0.456 51 F N -0.308 119.595 119.950 -0.079 0.000 2.532 51 F HA 0.733 5.260 4.527 -0.001 0.000 0.321 51 F C -0.106 175.697 175.800 0.006 0.000 1.089 51 F CA -1.160 56.806 58.000 -0.055 0.000 0.926 51 F CB 1.595 40.532 39.000 -0.105 0.000 1.168 51 F HN -0.072 nan 8.300 nan 0.000 0.459 52 I N 0.737 121.421 120.570 0.191 0.000 3.074 52 I HA 0.736 4.906 4.170 -0.000 0.000 0.310 52 I C -1.750 174.469 176.117 0.171 0.000 1.153 52 I CA -1.053 60.340 61.300 0.155 0.000 0.993 52 I CB 2.860 40.927 38.000 0.111 0.000 1.237 52 I HN 0.634 nan 8.210 nan 0.000 0.443 53 I N 1.755 122.426 120.570 0.168 0.000 2.619 53 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 53 I C -0.614 175.621 176.117 0.198 0.000 1.100 53 I CA -0.448 60.959 61.300 0.180 0.000 1.043 53 I CB 2.090 40.193 38.000 0.172 0.000 1.239 53 I HN 0.659 nan 8.210 nan 0.000 0.420 54 E N 6.652 126.985 120.200 0.221 0.000 2.220 54 E HA 0.052 4.401 4.350 -0.000 0.000 0.272 54 E C 0.873 177.632 176.600 0.265 0.000 1.099 54 E CA 0.281 56.820 56.400 0.231 0.000 0.907 54 E CB 0.887 30.754 29.700 0.277 0.000 1.022 54 E HN 0.591 nan 8.360 nan 0.000 0.428 55 R N 3.732 124.390 120.500 0.263 0.000 2.119 55 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 55 R C 1.208 177.730 176.300 0.371 0.000 1.146 55 R CA 2.036 58.330 56.100 0.324 0.000 0.962 55 R CB 0.222 30.691 30.300 0.280 0.000 0.863 55 R HN 0.515 nan 8.270 nan 0.000 0.442 56 E N -1.549 118.828 120.200 0.295 0.000 2.318 56 E HA -0.049 4.300 4.350 -0.000 0.000 0.193 56 E C 1.498 178.218 176.600 0.200 0.000 0.998 56 E CA 1.321 57.832 56.400 0.185 0.000 0.859 56 E CB 0.544 30.336 29.700 0.153 0.000 0.812 56 E HN 0.557 nan 8.360 nan 0.000 0.492 57 T N -4.130 110.571 114.554 0.245 0.000 3.015 57 T HA 0.251 4.601 4.350 -0.000 0.000 0.250 57 T C 1.595 176.281 174.700 -0.023 0.000 1.057 57 T CA 0.505 62.709 62.100 0.173 0.000 1.066 57 T CB 0.852 69.895 68.868 0.292 0.000 0.959 57 T HN 0.188 nan 8.240 nan 0.000 0.488 58 G N 0.593 109.386 108.800 -0.012 0.000 2.176 58 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 58 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 58 G C -0.140 174.580 174.900 -0.299 0.000 0.979 58 G CA -0.331 44.522 45.100 -0.411 0.000 0.641 58 G HN 0.579 nan 8.290 nan 0.000 0.530 59 W N 0.396 121.671 121.300 -0.040 0.000 2.565 59 W HA 0.560 5.220 4.660 -0.001 0.000 0.325 59 W C 0.679 177.199 176.519 0.003 0.000 1.408 59 W CA -0.556 56.777 57.345 -0.020 0.000 1.350 59 W CB 0.448 29.909 29.460 0.002 0.000 1.426 59 W HN 0.255 nan 8.180 nan 0.000 0.538 60 L N 6.081 127.420 121.223 0.194 0.000 2.292 60 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 60 L C -0.495 176.509 176.870 0.224 0.000 1.065 60 L CA -0.235 54.700 54.840 0.158 0.000 0.806 60 L CB 0.230 42.318 42.059 0.048 0.000 1.175 60 L HN 0.322 nan 8.230 nan 0.000 0.431 61 K N 3.882 124.408 120.400 0.210 0.000 2.443 61 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 61 K C -1.624 175.067 176.600 0.152 0.000 0.972 61 K CA -0.991 55.396 56.287 0.167 0.000 0.833 61 K CB 2.606 35.174 32.500 0.114 0.000 1.317 61 K HN 0.382 nan 8.250 nan 0.000 0.441 62 V N 1.387 121.343 119.914 0.069 0.000 2.547 62 V HA 0.279 4.399 4.120 -0.000 0.000 0.299 62 V C 0.597 176.703 176.094 0.020 0.000 1.040 62 V CA -0.073 62.162 62.300 -0.108 0.000 0.913 62 V CB 1.587 33.347 31.823 -0.106 0.000 0.992 62 V HN 1.014 nan 8.190 nan 0.000 0.449 63 T N 1.879 116.403 114.554 -0.051 0.000 3.069 63 T HA 0.350 4.699 4.350 -0.000 0.000 0.252 63 T C 0.193 174.890 174.700 -0.005 0.000 1.053 63 T CA 0.512 62.668 62.100 0.092 0.000 0.964 63 T CB -0.237 68.616 68.868 -0.026 0.000 1.005 63 T HN 0.906 nan 8.240 nan 0.000 0.532 64 E N 0.030 120.156 120.200 -0.123 0.000 2.423 64 E HA 0.499 4.849 4.350 -0.000 0.000 0.280 64 E C -3.440 173.011 176.600 -0.248 0.000 1.030 64 E CA -2.558 53.534 56.400 -0.514 0.000 0.812 64 E CB 0.474 29.976 29.700 -0.330 0.000 1.313 64 E HN -0.085 nan 8.360 nan 0.000 0.456 65 P HA 0.103 nan 4.420 nan 0.000 0.268 65 P C 0.189 177.470 177.300 -0.032 0.000 1.205 65 P CA -0.094 62.987 63.100 -0.031 0.000 0.771 65 P CB 0.502 32.164 31.700 -0.063 0.000 0.858 66 L N 1.717 122.959 121.223 0.031 0.000 2.599 66 L HA -0.031 4.309 4.340 -0.000 0.000 0.230 66 L C 1.247 178.151 176.870 0.056 0.000 1.141 66 L CA 0.650 55.518 54.840 0.046 0.000 0.877 66 L CB -0.661 41.461 42.059 0.106 0.000 1.009 66 L HN 0.410 nan 8.230 nan 0.000 0.447 67 D N -0.418 120.002 120.400 0.033 0.000 2.350 67 D HA -0.183 4.457 4.640 -0.000 0.000 0.216 67 D C 1.890 178.198 176.300 0.013 0.000 0.968 67 D CA 0.741 54.757 54.000 0.027 0.000 0.894 67 D CB -0.025 40.786 40.800 0.019 0.000 0.909 67 D HN 0.176 nan 8.370 nan 0.000 0.520 68 R N -0.783 119.717 120.500 -0.000 0.000 2.300 68 R HA 0.232 4.572 4.340 -0.000 0.000 0.199 68 R C 0.147 176.454 176.300 0.012 0.000 0.920 68 R CA 0.067 56.161 56.100 -0.011 0.000 1.046 68 R CB 0.268 30.541 30.300 -0.046 0.000 0.984 68 R HN 0.087 nan 8.270 nan 0.000 0.493 69 E N -0.144 120.082 120.200 0.043 0.000 2.232 69 E HA 0.276 4.626 4.350 -0.000 0.000 0.264 69 E C 0.230 176.870 176.600 0.067 0.000 0.973 69 E CA -0.470 55.978 56.400 0.081 0.000 0.849 69 E CB 0.945 30.750 29.700 0.175 0.000 1.198 69 E HN -0.198 nan 8.360 nan 0.000 0.407 70 R N 1.177 121.708 120.500 0.051 0.000 2.543 70 R HA 0.311 4.650 4.340 -0.000 0.000 0.323 70 R C -0.262 176.018 176.300 -0.032 0.000 1.002 70 R CA -0.227 55.880 56.100 0.012 0.000 1.106 70 R CB 0.127 30.430 30.300 0.005 0.000 1.280 70 R HN 0.350 nan 8.270 nan 0.000 0.549 71 I N 0.787 121.309 120.570 -0.081 0.000 2.331 71 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 71 I C 1.463 177.437 176.117 -0.239 0.000 0.998 71 I CA -0.510 60.631 61.300 -0.265 0.000 1.267 71 I CB 1.256 38.855 38.000 -0.668 0.000 1.386 71 I HN -0.025 nan 8.210 nan 0.000 0.476 72 A N 5.234 127.952 122.820 -0.170 0.000 1.897 72 A HA 0.032 4.351 4.320 -0.000 0.000 0.215 72 A C 0.989 178.516 177.584 -0.094 0.000 1.181 72 A CA 1.216 53.198 52.037 -0.091 0.000 0.620 72 A CB -0.056 18.908 19.000 -0.060 0.000 0.821 72 A HN 0.679 nan 8.150 nan 0.000 0.443 73 T N -1.014 113.436 114.554 -0.174 0.000 2.921 73 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 73 T C -1.563 173.002 174.700 -0.226 0.000 1.013 73 T CA -0.279 61.750 62.100 -0.118 0.000 0.990 73 T CB 1.016 69.842 68.868 -0.070 0.000 1.023 73 T HN 0.161 nan 8.240 nan 0.000 0.447 74 Y N 1.382 121.653 120.300 -0.048 0.000 2.323 74 Y HA 0.461 5.013 4.550 0.002 0.000 0.331 74 Y C 1.083 176.886 175.900 -0.162 0.000 1.092 74 Y CA -0.549 57.505 58.100 -0.076 0.000 1.150 74 Y CB 1.366 39.751 38.460 -0.124 0.000 1.200 74 Y HN 0.453 nan 8.280 nan 0.000 0.472 75 T N 5.723 120.268 114.554 -0.014 0.000 2.821 75 T HA 0.526 4.876 4.350 -0.000 0.000 0.307 75 T C -0.400 174.170 174.700 -0.216 0.000 1.034 75 T CA -0.581 61.418 62.100 -0.168 0.000 0.953 75 T CB -0.174 68.628 68.868 -0.110 0.000 0.968 75 T HN 0.347 nan 8.240 nan 0.000 0.462 76 L N 2.699 123.693 121.223 -0.382 0.000 2.322 76 L HA 0.743 5.083 4.340 -0.000 0.000 0.269 76 L C -0.940 175.552 176.870 -0.630 0.000 1.012 76 L CA -1.185 53.479 54.840 -0.294 0.000 0.815 76 L CB 1.460 43.373 42.059 -0.243 0.000 1.295 76 L HN 0.469 nan 8.230 nan 0.000 0.438 77 F N -0.315 119.575 119.950 -0.102 0.000 2.529 77 F HA 0.403 4.929 4.527 -0.002 0.000 0.320 77 F C 0.250 175.858 175.800 -0.320 0.000 1.118 77 F CA -0.684 57.180 58.000 -0.228 0.000 0.915 77 F CB 2.186 41.085 39.000 -0.167 0.000 1.161 77 F HN 0.360 nan 8.300 nan 0.000 0.445 78 S N 2.414 117.891 115.700 -0.372 0.000 2.578 78 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 78 S C -1.000 173.425 174.600 -0.292 0.000 1.195 78 S CA -0.700 57.316 58.200 -0.307 0.000 1.050 78 S CB 1.059 63.919 63.200 -0.567 0.000 1.012 78 S HN 0.636 nan 8.310 nan 0.000 0.511 79 H N 0.221 119.527 119.070 0.392 0.000 2.690 79 H HA 0.716 5.272 4.556 -0.001 0.000 0.368 79 H C -0.823 174.834 175.328 0.548 0.000 1.150 79 H CA -0.872 55.466 56.048 0.484 0.000 1.174 79 H CB 2.130 32.055 29.762 0.271 0.000 1.684 79 H HN 0.915 nan 8.280 nan 0.000 0.538 80 A N 2.426 125.515 122.820 0.448 0.000 2.357 80 A HA 0.551 4.870 4.320 -0.000 0.000 0.295 80 A C -0.308 177.278 177.584 0.002 0.000 1.121 80 A CA -0.607 51.461 52.037 0.051 0.000 0.742 80 A CB 0.705 19.531 19.000 -0.291 0.000 1.181 80 A HN 0.453 nan 8.150 nan 0.000 0.454 81 V N -0.048 119.867 119.914 0.002 0.000 3.126 81 V HA 0.895 5.014 4.120 -0.000 0.000 0.314 81 V C 0.193 176.335 176.094 0.079 0.000 1.138 81 V CA -0.636 61.689 62.300 0.042 0.000 1.034 81 V CB 1.485 33.351 31.823 0.073 0.000 1.075 81 V HN 0.724 nan 8.190 nan 0.000 0.442 82 S N 0.632 116.380 115.700 0.080 0.000 2.713 82 S HA 0.361 4.831 4.470 -0.000 0.000 0.277 82 S C 1.549 176.269 174.600 0.201 0.000 1.168 82 S CA 0.018 58.295 58.200 0.128 0.000 0.994 82 S CB 1.428 64.656 63.200 0.048 0.000 1.054 82 S HN 1.319 nan 8.310 nan 0.000 0.555 83 S N 2.074 117.912 115.700 0.230 0.000 2.365 83 S HA -0.262 4.207 4.470 -0.000 0.000 0.225 83 S C 1.274 175.861 174.600 -0.023 0.000 1.039 83 S CA 1.838 60.107 58.200 0.115 0.000 1.033 83 S CB -1.200 62.080 63.200 0.133 0.000 0.887 83 S HN 0.873 nan 8.310 nan 0.000 0.447 84 N N 1.297 120.000 118.700 0.006 0.000 2.609 84 N HA 0.149 4.888 4.740 -0.000 0.000 0.190 84 N C 1.273 176.768 175.510 -0.025 0.000 1.157 84 N CA 0.398 53.439 53.050 -0.015 0.000 0.918 84 N CB -0.461 38.024 38.487 -0.003 0.000 0.978 84 N HN 0.670 nan 8.380 nan 0.000 0.448 85 G N 0.353 109.136 108.800 -0.028 0.000 2.162 85 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 85 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 85 G C -0.487 174.412 174.900 -0.001 0.000 0.976 85 G CA -0.170 44.913 45.100 -0.029 0.000 0.655 85 G HN 0.475 nan 8.290 nan 0.000 0.533 86 N N 0.959 119.664 118.700 0.009 0.000 2.499 86 N HA 0.575 5.315 4.740 -0.000 0.000 0.281 86 N C 0.544 176.068 175.510 0.022 0.000 1.098 86 N CA 0.505 53.563 53.050 0.013 0.000 0.979 86 N CB 1.456 39.947 38.487 0.007 0.000 1.121 86 N HN 0.652 nan 8.380 nan 0.000 0.466 87 A N 1.109 123.950 122.820 0.034 0.000 2.477 87 A HA 0.186 4.506 4.320 -0.000 0.000 0.246 87 A C 1.275 178.865 177.584 0.011 0.000 1.078 87 A CA -0.391 51.675 52.037 0.048 0.000 0.770 87 A CB 0.023 19.075 19.000 0.088 0.000 1.011 87 A HN 0.598 nan 8.150 nan 0.000 0.494 88 V N -1.208 118.689 119.914 -0.028 0.000 3.578 88 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 88 V C 0.200 176.229 176.094 -0.108 0.000 1.376 88 V CA 0.223 62.478 62.300 -0.075 0.000 1.083 88 V CB -0.819 30.933 31.823 -0.119 0.000 0.911 88 V HN 0.727 nan 8.190 nan 0.000 0.433 89 E N 0.022 120.181 120.200 -0.067 0.000 2.412 89 E HA 0.387 4.737 4.350 -0.000 0.000 0.279 89 E C -1.584 175.100 176.600 0.140 0.000 0.984 89 E CA -0.682 55.689 56.400 -0.049 0.000 0.788 89 E CB 2.158 31.659 29.700 -0.331 0.000 1.277 89 E HN 0.199 nan 8.360 nan 0.000 0.455 90 D N 1.477 122.000 120.400 0.206 0.000 2.329 90 D HA 0.290 4.929 4.640 -0.000 0.000 0.246 90 D C -2.231 174.293 176.300 0.374 0.000 1.111 90 D CA -1.342 52.796 54.000 0.229 0.000 0.941 90 D CB 0.679 41.583 40.800 0.173 0.000 1.169 90 D HN -0.041 nan 8.370 nan 0.000 0.441 91 P HA 0.061 nan 4.420 nan 0.000 0.269 91 P C -0.378 176.938 177.300 0.027 0.000 1.209 91 P CA -0.138 63.018 63.100 0.092 0.000 0.776 91 P CB 0.475 32.164 31.700 -0.018 0.000 0.876 92 M N 2.270 121.665 119.600 -0.341 0.000 2.227 92 M HA 0.261 4.741 4.480 -0.000 0.000 0.335 92 M C -0.325 175.715 176.300 -0.433 0.000 1.053 92 M CA -0.756 54.224 55.300 -0.533 0.000 0.973 92 M CB 1.016 32.824 32.600 -1.320 0.000 1.623 92 M HN 0.213 nan 8.290 nan 0.000 0.434 93 E N 4.732 124.735 120.200 -0.329 0.000 2.316 93 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 93 E C -1.412 174.889 176.600 -0.498 0.000 1.029 93 E CA -0.134 55.910 56.400 -0.593 0.000 0.871 93 E CB 0.633 30.055 29.700 -0.462 0.000 1.022 93 E HN 0.789 nan 8.360 nan 0.000 0.418 94 I N 5.837 126.080 120.570 -0.544 0.000 2.439 94 I HA 0.195 4.365 4.170 -0.000 0.000 0.283 94 I C -0.842 175.064 176.117 -0.353 0.000 1.023 94 I CA -0.911 60.152 61.300 -0.395 0.000 1.100 94 I CB 1.347 39.121 38.000 -0.377 0.000 1.238 94 I HN 0.471 nan 8.210 nan 0.000 0.445 95 L N 8.358 129.424 121.223 -0.263 0.000 2.276 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 95 L C -0.664 176.113 176.870 -0.154 0.000 1.061 95 L CA 0.124 54.846 54.840 -0.196 0.000 0.807 95 L CB 0.751 42.721 42.059 -0.148 0.000 1.177 95 L HN 0.403 nan 8.230 nan 0.000 0.429 96 I N 4.440 124.939 120.570 -0.118 0.000 2.439 96 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 96 I C -0.444 175.704 176.117 0.051 0.000 1.021 96 I CA -0.433 60.825 61.300 -0.070 0.000 1.091 96 I CB 1.756 39.640 38.000 -0.193 0.000 1.242 96 I HN 0.502 nan 8.210 nan 0.000 0.439 97 T N 5.294 119.869 114.554 0.037 0.000 2.837 97 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 97 T C 0.115 174.873 174.700 0.097 0.000 0.984 97 T CA -0.465 61.668 62.100 0.056 0.000 1.049 97 T CB 1.913 70.790 68.868 0.015 0.000 0.947 97 T HN 0.169 nan 8.240 nan 0.000 0.472 98 V N 3.782 123.770 119.914 0.124 0.000 2.455 98 V HA 0.398 4.518 4.120 -0.000 0.000 0.273 98 V C 0.789 176.929 176.094 0.077 0.000 1.045 98 V CA -0.130 62.251 62.300 0.135 0.000 0.976 98 V CB 0.903 32.826 31.823 0.168 0.000 0.993 98 V HN 0.998 nan 8.190 nan 0.000 0.475 99 T N 0.000 114.594 114.554 0.067 0.000 3.816 99 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 99 T CA 0.000 62.126 62.100 0.044 0.000 1.349 99 T CB 0.000 68.888 68.868 0.033 0.000 0.612 99 T HN 0.000 nan 8.240 nan 0.000 0.658