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 3l3c_1_D DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.123 176.300 -0.295 0.000 0.893 7 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.467 nan 4.420 nan 0.000 0.274 8 P C -1.084 175.906 177.300 -0.516 0.000 1.231 8 P CA -0.457 61.966 63.100 -1.127 0.000 0.790 8 P CB 0.714 31.964 31.700 -0.751 0.000 0.951 9 N N -0.240 118.248 118.700 -0.352 0.000 2.494 9 N HA 0.139 4.879 4.740 0.000 0.000 0.270 9 N C 0.506 176.110 175.510 0.157 0.000 1.285 9 N CA -0.374 52.714 53.050 0.064 0.000 0.812 9 N CB 0.916 39.520 38.487 0.195 0.000 1.557 9 N HN 0.291 nan 8.380 nan 0.000 0.487 10 H N -0.135 118.997 119.070 0.103 0.000 2.389 10 H HA 0.062 4.618 4.556 0.000 0.000 0.299 10 H C 0.145 175.590 175.328 0.195 0.000 1.081 10 H CA 1.303 57.433 56.048 0.136 0.000 1.345 10 H CB 0.100 29.922 29.762 0.101 0.000 1.393 10 H HN 0.303 nan 8.280 nan 0.000 0.520 11 T N 3.700 118.444 114.554 0.317 0.000 2.795 11 T HA 0.361 4.711 4.350 0.000 0.000 0.282 11 T C 0.388 175.239 174.700 0.252 0.000 0.980 11 T CA -0.795 61.462 62.100 0.260 0.000 1.012 11 T CB 1.274 70.288 68.868 0.244 0.000 0.936 11 T HN 0.167 nan 8.240 nan 0.000 0.457 12 I N 1.319 121.985 120.570 0.159 0.000 2.385 12 I HA 0.442 4.612 4.170 0.000 0.000 0.294 12 I C -0.719 175.395 176.117 -0.006 0.000 0.988 12 I CA -1.145 60.186 61.300 0.051 0.000 1.265 12 I CB 0.637 38.586 38.000 -0.085 0.000 1.388 12 I HN 0.624 nan 8.210 nan 0.000 0.480 13 Y N 7.224 127.437 120.300 -0.146 0.000 2.477 13 Y HA 0.602 5.152 4.550 0.000 0.000 0.349 13 Y C -0.693 175.024 175.900 -0.304 0.000 0.977 13 Y CA -0.755 57.140 58.100 -0.342 0.000 1.214 13 Y CB 0.555 38.875 38.460 -0.233 0.000 1.124 13 Y HN 0.523 nan 8.280 nan 0.000 0.521 14 I N 8.231 128.332 120.570 -0.781 0.000 2.336 14 I HA 0.314 4.484 4.170 0.000 0.000 0.292 14 I C -0.285 175.348 176.117 -0.808 0.000 0.991 14 I CA -0.541 60.379 61.300 -0.634 0.000 1.227 14 I CB 0.957 38.719 38.000 -0.396 0.000 1.366 14 I HN 0.714 nan 8.210 nan 0.000 0.466 15 N N 4.320 122.647 118.700 -0.621 0.000 3.283 15 N HA 0.305 5.045 4.740 0.000 0.000 0.338 15 N C 0.063 175.482 175.510 -0.153 0.000 1.517 15 N CA -0.787 52.015 53.050 -0.413 0.000 0.733 15 N CB 0.462 38.701 38.487 -0.414 0.000 1.797 15 N HN 0.544 nan 8.380 nan 0.000 0.637 16 N N -1.483 117.176 118.700 -0.069 0.000 2.741 16 N HA -0.151 4.589 4.740 0.000 0.000 0.251 16 N C -1.165 174.372 175.510 0.044 0.000 1.112 16 N CA 0.511 53.561 53.050 -0.000 0.000 0.750 16 N CB -1.538 36.955 38.487 0.010 0.000 1.119 16 N HN 0.547 nan 8.380 nan 0.000 0.561 17 L N -0.089 121.159 121.223 0.042 0.000 2.453 17 L HA 0.222 4.562 4.340 0.000 0.000 0.261 17 L C 1.147 178.064 176.870 0.078 0.000 1.179 17 L CA -0.569 54.341 54.840 0.117 0.000 0.813 17 L CB 0.258 42.388 42.059 0.119 0.000 1.110 17 L HN 0.192 nan 8.230 nan 0.000 0.466 18 N N 1.029 119.779 118.700 0.084 0.000 2.475 18 N HA -0.006 4.734 4.740 0.000 0.000 0.267 18 N C 0.486 175.962 175.510 -0.057 0.000 1.169 18 N CA 0.262 53.310 53.050 -0.002 0.000 0.947 18 N CB 0.881 39.344 38.487 -0.039 0.000 1.061 18 N HN 0.517 nan 8.380 nan 0.000 0.466 19 E N 1.231 121.406 120.200 -0.041 0.000 2.435 19 E HA -0.055 4.295 4.350 0.000 0.000 0.195 19 E C 0.725 177.285 176.600 -0.067 0.000 1.029 19 E CA 0.359 56.736 56.400 -0.040 0.000 0.865 19 E CB 0.359 30.050 29.700 -0.016 0.000 0.833 19 E HN 0.377 nan 8.360 nan 0.000 0.510 20 K N 0.184 120.527 120.400 -0.096 0.000 2.486 20 K HA 0.060 4.380 4.320 0.000 0.000 0.194 20 K C 0.455 176.964 176.600 -0.152 0.000 1.033 20 K CA 0.312 56.537 56.287 -0.104 0.000 1.004 20 K CB -0.229 32.216 32.500 -0.092 0.000 0.798 20 K HN 0.053 nan 8.250 nan 0.000 0.495 21 I N 1.528 121.965 120.570 -0.221 0.000 2.385 21 I HA 0.187 4.357 4.170 0.000 0.000 0.294 21 I C 0.404 176.433 176.117 -0.147 0.000 0.988 21 I CA -0.545 60.584 61.300 -0.284 0.000 1.265 21 I CB 1.336 38.979 38.000 -0.594 0.000 1.388 21 I HN -0.040 nan 8.210 nan 0.000 0.480 22 K N 4.708 125.046 120.400 -0.104 0.000 2.276 22 K HA 0.091 4.411 4.320 0.000 0.000 0.259 22 K C 1.085 177.674 176.600 -0.020 0.000 1.001 22 K CA -0.449 55.811 56.287 -0.046 0.000 0.927 22 K CB 0.762 33.245 32.500 -0.028 0.000 0.969 22 K HN 0.482 nan 8.250 nan 0.000 0.490 23 K N 1.533 121.933 120.400 0.000 0.000 2.026 23 K HA -0.240 4.080 4.320 0.000 0.000 0.208 23 K C 1.207 177.827 176.600 0.034 0.000 1.048 23 K CA 2.206 58.505 56.287 0.020 0.000 0.929 23 K CB -0.028 32.485 32.500 0.021 0.000 0.713 23 K HN 0.559 nan 8.250 nan 0.000 0.439 24 D N 0.225 120.641 120.400 0.027 0.000 2.149 24 D HA -0.144 4.496 4.640 0.000 0.000 0.201 24 D C 1.812 178.142 176.300 0.050 0.000 0.972 24 D CA 1.327 55.346 54.000 0.032 0.000 0.835 24 D CB 0.160 40.971 40.800 0.020 0.000 0.966 24 D HN 0.512 nan 8.370 nan 0.000 0.476 25 E N -0.333 119.899 120.200 0.053 0.000 2.285 25 E HA -0.122 4.228 4.350 0.000 0.000 0.194 25 E C 2.002 178.689 176.600 0.145 0.000 0.997 25 E CA 0.430 56.881 56.400 0.084 0.000 0.845 25 E CB -0.256 29.484 29.700 0.068 0.000 0.782 25 E HN 0.244 nan 8.360 nan 0.000 0.491 26 L N 1.331 122.632 121.223 0.129 0.000 2.109 26 L HA -0.006 4.334 4.340 0.000 0.000 0.207 26 L C 2.127 179.129 176.870 0.220 0.000 1.086 26 L CA 1.621 56.591 54.840 0.216 0.000 0.760 26 L CB -0.150 41.995 42.059 0.143 0.000 0.910 26 L HN -0.059 nan 8.230 nan 0.000 0.437 27 K N -0.572 119.911 120.400 0.138 0.000 2.152 27 K HA -0.201 4.119 4.320 0.000 0.000 0.206 27 K C 1.962 178.648 176.600 0.144 0.000 1.048 27 K CA 1.549 57.905 56.287 0.115 0.000 0.933 27 K CB 0.000 32.539 32.500 0.065 0.000 0.721 27 K HN 0.383 nan 8.250 nan 0.000 0.447 28 K N -0.470 120.019 120.400 0.149 0.000 2.168 28 K HA 0.061 4.381 4.320 0.000 0.000 0.201 28 K C 2.213 178.955 176.600 0.237 0.000 1.049 28 K CA 0.594 56.973 56.287 0.153 0.000 0.974 28 K CB 0.165 32.724 32.500 0.097 0.000 0.792 28 K HN -0.084 nan 8.250 nan 0.000 0.463 29 S N 1.765 117.641 115.700 0.294 0.000 2.383 29 S HA -0.114 4.356 4.470 0.000 0.000 0.229 29 S C 1.550 176.416 174.600 0.444 0.000 1.030 29 S CA 1.300 59.738 58.200 0.397 0.000 1.002 29 S CB -0.132 63.394 63.200 0.543 0.000 0.829 29 S HN 0.260 nan 8.310 nan 0.000 0.467 30 L N -1.477 119.978 121.223 0.386 0.000 2.741 30 L HA 0.467 4.807 4.340 0.000 0.000 0.237 30 L C 1.173 178.213 176.870 0.284 0.000 1.178 30 L CA 0.456 55.446 54.840 0.250 0.000 0.973 30 L CB -0.521 41.586 42.059 0.080 0.000 1.255 30 L HN 0.132 nan 8.230 nan 0.000 0.498 31 H N 0.403 119.570 119.070 0.162 0.000 2.648 31 H HA 0.384 4.940 4.556 0.000 0.000 0.265 31 H C 1.823 177.222 175.328 0.119 0.000 0.961 31 H CA 0.767 56.887 56.048 0.120 0.000 1.185 31 H CB 0.822 30.623 29.762 0.065 0.000 1.449 31 H HN 0.457 nan 8.280 nan 0.000 0.523 32 A N 0.703 123.661 122.820 0.231 0.000 1.929 32 A HA 0.001 4.321 4.320 0.000 0.000 0.216 32 A C 2.322 179.936 177.584 0.050 0.000 1.176 32 A CA 0.927 53.053 52.037 0.148 0.000 0.628 32 A CB -0.268 18.820 19.000 0.147 0.000 0.816 32 A HN 0.338 nan 8.150 nan 0.000 0.444 33 I N -2.890 117.684 120.570 0.008 0.000 2.556 33 I HA 0.025 4.195 4.170 0.000 0.000 0.251 33 I C 1.832 177.854 176.117 -0.159 0.000 1.105 33 I CA 0.633 61.827 61.300 -0.176 0.000 1.436 33 I CB -0.319 37.426 38.000 -0.423 0.000 1.139 33 I HN 0.177 nan 8.210 nan 0.000 0.438 34 F N 1.787 121.754 119.950 0.027 0.000 2.604 34 F HA -0.123 4.404 4.527 0.000 0.000 0.298 34 F C 2.723 178.686 175.800 0.271 0.000 1.131 34 F CA 1.089 59.254 58.000 0.274 0.000 1.457 34 F CB -0.513 38.596 39.000 0.182 0.000 1.095 34 F HN 0.094 nan 8.300 nan 0.000 0.574 35 S N 0.335 116.099 115.700 0.107 0.000 2.507 35 S HA -0.228 4.242 4.470 0.000 0.000 0.235 35 S C 2.024 176.647 174.600 0.038 0.000 0.988 35 S CA 0.783 58.998 58.200 0.024 0.000 0.944 35 S CB -0.716 62.444 63.200 -0.066 0.000 0.762 35 S HN 0.556 nan 8.310 nan 0.000 0.526 36 R N 0.730 121.173 120.500 -0.096 0.000 2.096 36 R HA -0.046 4.294 4.340 0.000 0.000 0.235 36 R C 1.363 177.454 176.300 -0.349 0.000 1.127 36 R CA 1.630 57.529 56.100 -0.335 0.000 0.968 36 R CB -0.512 29.395 30.300 -0.655 0.000 0.861 36 R HN 0.477 nan 8.270 nan 0.000 0.440 37 F N -0.214 119.739 119.950 0.005 0.000 2.473 37 F HA 0.377 4.904 4.527 0.000 0.000 0.294 37 F C 1.407 177.160 175.800 -0.078 0.000 1.103 37 F CA 0.859 58.795 58.000 -0.106 0.000 1.442 37 F CB 0.461 39.289 39.000 -0.287 0.000 1.097 37 F HN 0.343 nan 8.300 nan 0.000 0.547 38 G N -0.829 108.165 108.800 0.324 0.000 2.325 38 G HA2 0.154 4.114 3.960 0.000 0.000 0.295 38 G HA3 0.154 4.114 3.960 0.000 0.000 0.295 38 G C -1.713 173.439 174.900 0.419 0.000 1.274 38 G CA -1.027 44.264 45.100 0.318 0.000 0.857 38 G HN -0.105 nan 8.290 nan 0.000 0.499 39 Q N 0.047 120.039 119.800 0.319 0.000 2.286 39 Q HA 0.477 4.817 4.340 0.000 0.000 0.267 39 Q C -0.370 175.705 176.000 0.125 0.000 1.028 39 Q CA -0.061 55.859 55.803 0.195 0.000 0.901 39 Q CB 0.322 29.148 28.738 0.146 0.000 1.183 39 Q HN 0.364 nan 8.270 nan 0.000 0.392 40 I N 5.889 126.436 120.570 -0.039 0.000 2.315 40 I HA 0.034 4.204 4.170 0.000 0.000 0.291 40 I C 0.722 176.820 176.117 -0.031 0.000 1.006 40 I CA -0.307 60.853 61.300 -0.233 0.000 1.265 40 I CB 1.067 38.828 38.000 -0.398 0.000 1.387 40 I HN 0.737 nan 8.210 nan 0.000 0.475 41 L N 4.016 125.208 121.223 -0.052 0.000 2.022 41 L HA 0.116 4.456 4.340 0.000 0.000 0.204 41 L C 0.351 177.222 176.870 0.002 0.000 1.076 41 L CA 1.253 56.093 54.840 0.000 0.000 0.749 41 L CB -0.019 42.044 42.059 0.007 0.000 0.903 41 L HN 0.606 nan 8.230 nan 0.000 0.439 42 D N -1.337 119.051 120.400 -0.019 0.000 2.977 42 D HA 0.374 5.015 4.640 0.000 0.000 0.220 42 D C -1.164 175.129 176.300 -0.013 0.000 1.267 42 D CA -0.378 53.619 54.000 -0.005 0.000 0.884 42 D CB 1.823 42.621 40.800 -0.003 0.000 1.667 42 D HN -0.092 nan 8.370 nan 0.000 0.536 43 I N 3.096 123.670 120.570 0.007 0.000 2.331 43 I HA 0.265 4.435 4.170 0.000 0.000 0.292 43 I C -0.333 175.811 176.117 0.045 0.000 0.998 43 I CA -0.730 60.577 61.300 0.011 0.000 1.267 43 I CB 1.165 39.173 38.000 0.014 0.000 1.386 43 I HN 0.163 nan 8.210 nan 0.000 0.476 44 L N 7.978 129.255 121.223 0.089 0.000 2.276 44 L HA 0.520 4.860 4.340 0.000 0.000 0.286 44 L C -0.356 176.617 176.870 0.171 0.000 1.024 44 L CA -0.488 54.416 54.840 0.108 0.000 0.826 44 L CB 1.298 43.403 42.059 0.076 0.000 1.211 44 L HN 0.267 nan 8.230 nan 0.000 0.422 45 V N 2.395 122.377 119.914 0.114 0.000 2.588 45 V HA 0.584 4.704 4.120 0.000 0.000 0.304 45 V C 0.036 176.184 176.094 0.091 0.000 1.042 45 V CA -0.471 61.897 62.300 0.113 0.000 0.877 45 V CB 2.193 34.063 31.823 0.080 0.000 0.996 45 V HN 0.827 nan 8.190 nan 0.000 0.425 46 S N 3.154 118.916 115.700 0.103 0.000 2.566 46 S HA 0.685 5.155 4.470 0.000 0.000 0.298 46 S C 0.163 174.800 174.600 0.062 0.000 1.083 46 S CA -0.639 57.606 58.200 0.075 0.000 0.978 46 S CB 2.007 65.256 63.200 0.081 0.000 1.073 46 S HN 0.720 nan 8.310 nan 0.000 0.491 47 R N 1.336 121.862 120.500 0.042 0.000 2.472 47 R HA 0.292 4.632 4.340 0.000 0.000 0.279 47 R C 0.408 176.726 176.300 0.030 0.000 0.953 47 R CA 0.130 56.248 56.100 0.031 0.000 1.088 47 R CB 0.123 30.433 30.300 0.016 0.000 1.197 47 R HN 0.721 nan 8.270 nan 0.000 0.536 48 S N -0.570 115.152 115.700 0.037 0.000 2.580 48 S HA -0.054 4.416 4.470 0.000 0.000 0.266 48 S C 1.341 175.963 174.600 0.037 0.000 1.354 48 S CA -0.524 57.696 58.200 0.033 0.000 1.008 48 S CB 0.750 63.971 63.200 0.034 0.000 0.898 48 S HN 0.227 nan 8.310 nan 0.000 0.555 49 L N 1.203 122.444 121.223 0.030 0.000 2.051 49 L HA -0.158 4.182 4.340 0.000 0.000 0.214 49 L C 2.452 179.347 176.870 0.041 0.000 1.076 49 L CA 2.004 56.863 54.840 0.030 0.000 0.758 49 L CB -0.740 41.334 42.059 0.024 0.000 0.890 49 L HN 0.859 nan 8.230 nan 0.000 0.433 50 K N -1.400 119.028 120.400 0.047 0.000 1.973 50 K HA -0.068 4.252 4.320 0.000 0.000 0.210 50 K C 1.521 178.175 176.600 0.090 0.000 1.045 50 K CA 1.502 57.826 56.287 0.062 0.000 0.937 50 K CB -0.145 32.389 32.500 0.057 0.000 0.721 50 K HN 0.252 nan 8.250 nan 0.000 0.438 51 M N 1.263 120.924 119.600 0.101 0.000 2.608 51 M HA 0.080 4.560 4.480 0.000 0.000 0.224 51 M C 0.069 176.434 176.300 0.108 0.000 1.204 51 M CA 0.135 55.523 55.300 0.146 0.000 0.984 51 M CB -0.490 32.218 32.600 0.180 0.000 1.691 51 M HN 0.006 nan 8.290 nan 0.000 0.469 52 R N 0.453 120.998 120.500 0.076 0.000 2.442 52 R HA 0.321 4.661 4.340 0.000 0.000 0.291 52 R C 0.965 177.289 176.300 0.041 0.000 1.069 52 R CA 0.927 57.057 56.100 0.049 0.000 1.022 52 R CB 0.313 30.635 30.300 0.037 0.000 0.976 52 R HN 0.614 nan 8.270 nan 0.000 0.443 53 G N 3.281 112.096 108.800 0.025 0.000 2.221 53 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 53 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 53 G C -0.549 174.335 174.900 -0.026 0.000 1.041 53 G CA 0.703 45.810 45.100 0.011 0.000 0.807 53 G HN 0.674 nan 8.290 nan 0.000 0.502 54 Q N -1.769 118.007 119.800 -0.039 0.000 2.377 54 Q HA 0.821 5.161 4.340 0.000 0.000 0.279 54 Q C -0.710 175.189 176.000 -0.168 0.000 1.049 54 Q CA -0.605 55.093 55.803 -0.175 0.000 0.825 54 Q CB 1.963 30.616 28.738 -0.143 0.000 1.401 54 Q HN 1.427 nan 8.270 nan 0.000 0.404 55 A N 1.517 124.120 122.820 -0.363 0.000 2.527 55 A HA 0.855 5.175 4.320 0.000 0.000 0.293 55 A C -1.767 175.523 177.584 -0.490 0.000 1.117 55 A CA -0.748 51.141 52.037 -0.248 0.000 0.723 55 A CB 1.371 20.284 19.000 -0.144 0.000 1.313 55 A HN 0.590 nan 8.150 nan 0.000 0.411 56 F N 1.098 121.024 119.950 -0.040 0.000 2.532 56 F HA 0.412 4.939 4.527 0.000 0.000 0.365 56 F C -0.142 175.602 175.800 -0.094 0.000 1.112 56 F CA -0.523 57.463 58.000 -0.024 0.000 1.082 56 F CB 1.912 40.932 39.000 0.033 0.000 1.319 56 F HN 0.236 nan 8.300 nan 0.000 0.457 57 V N 5.038 124.906 119.914 -0.076 0.000 2.408 57 V HA 0.273 4.393 4.120 0.000 0.000 0.267 57 V C 0.357 176.378 176.094 -0.122 0.000 1.047 57 V CA -0.454 61.718 62.300 -0.213 0.000 0.937 57 V CB 0.951 32.466 31.823 -0.513 0.000 0.999 57 V HN 0.468 nan 8.190 nan 0.000 0.472 58 I N 5.931 126.424 120.570 -0.130 0.000 2.304 58 I HA 0.374 4.544 4.170 0.000 0.000 0.291 58 I C -0.397 175.632 176.117 -0.147 0.000 1.018 58 I CA 0.015 61.296 61.300 -0.033 0.000 1.260 58 I CB 0.641 38.646 38.000 0.009 0.000 1.390 58 I HN 0.377 nan 8.210 nan 0.000 0.475 59 F N 5.690 125.682 119.950 0.071 0.000 2.422 59 F HA 0.330 4.857 4.527 0.000 0.000 0.333 59 F C 1.521 177.387 175.800 0.109 0.000 1.095 59 F CA -0.429 57.616 58.000 0.075 0.000 1.038 59 F CB 1.256 40.293 39.000 0.062 0.000 1.156 59 F HN 0.414 nan 8.300 nan 0.000 0.483 60 K N 0.943 121.518 120.400 0.291 0.000 2.063 60 K HA -0.163 4.157 4.320 0.000 0.000 0.208 60 K C 0.167 176.904 176.600 0.229 0.000 1.048 60 K CA 1.614 58.028 56.287 0.212 0.000 0.928 60 K CB 0.113 32.709 32.500 0.161 0.000 0.713 60 K HN 0.646 nan 8.250 nan 0.000 0.442 61 E N -1.297 119.024 120.200 0.200 0.000 2.256 61 E HA 0.162 4.513 4.350 0.000 0.000 0.267 61 E C 0.618 177.217 176.600 -0.001 0.000 0.892 61 E CA -0.282 56.174 56.400 0.093 0.000 0.775 61 E CB 2.073 31.807 29.700 0.058 0.000 1.207 61 E HN -0.187 nan 8.360 nan 0.000 0.420 62 V N 2.030 121.840 119.914 -0.173 0.000 2.594 62 V HA -0.179 3.941 4.120 0.000 0.000 0.253 62 V C 2.033 178.054 176.094 -0.121 0.000 1.069 62 V CA 1.810 63.968 62.300 -0.237 0.000 1.082 62 V CB -0.538 31.056 31.823 -0.382 0.000 0.680 62 V HN 0.671 nan 8.190 nan 0.000 0.469 63 S N 0.034 115.678 115.700 -0.093 0.000 2.399 63 S HA -0.180 4.290 4.470 0.000 0.000 0.231 63 S C 2.220 176.757 174.600 -0.105 0.000 1.022 63 S CA 1.845 60.002 58.200 -0.072 0.000 0.983 63 S CB -0.222 62.952 63.200 -0.043 0.000 0.803 63 S HN 0.670 nan 8.310 nan 0.000 0.480 64 S N 0.981 116.578 115.700 -0.172 0.000 2.395 64 S HA 0.148 4.618 4.470 0.000 0.000 0.225 64 S C 2.193 176.433 174.600 -0.599 0.000 1.027 64 S CA 0.792 58.761 58.200 -0.384 0.000 0.965 64 S CB -0.443 62.422 63.200 -0.559 0.000 0.812 64 S HN 0.650 nan 8.310 nan 0.000 0.482 65 A N 1.519 124.100 122.820 -0.398 0.000 1.902 65 A HA -0.109 4.211 4.320 0.000 0.000 0.217 65 A C 2.293 179.790 177.584 -0.144 0.000 1.181 65 A CA 2.034 53.940 52.037 -0.218 0.000 0.623 65 A CB -1.288 17.762 19.000 0.084 0.000 0.818 65 A HN 0.467 nan 8.150 nan 0.000 0.443 66 T N 0.764 115.304 114.554 -0.023 0.000 2.777 66 T HA -0.119 4.231 4.350 0.000 0.000 0.266 66 T C 1.805 176.434 174.700 -0.118 0.000 1.040 66 T CA 1.399 63.519 62.100 0.033 0.000 1.141 66 T CB -0.393 68.532 68.868 0.097 0.000 0.868 66 T HN 0.501 nan 8.240 nan 0.000 0.444 67 N N 1.574 120.177 118.700 -0.161 0.000 2.166 67 N HA 0.004 4.744 4.740 0.000 0.000 0.186 67 N C 2.087 177.318 175.510 -0.465 0.000 1.019 67 N CA 1.231 54.193 53.050 -0.147 0.000 0.856 67 N CB -0.465 38.042 38.487 0.034 0.000 0.993 67 N HN 0.429 nan 8.380 nan 0.000 0.426 68 A N 1.137 123.408 122.820 -0.914 0.000 1.929 68 A HA -0.008 4.312 4.320 0.000 0.000 0.216 68 A C 2.307 179.559 177.584 -0.552 0.000 1.176 68 A CA 0.633 51.855 52.037 -1.358 0.000 0.628 68 A CB -0.631 17.807 19.000 -0.937 0.000 0.816 68 A HN 0.263 nan 8.150 nan 0.000 0.444 69 L N -0.897 120.105 121.223 -0.367 0.000 2.093 69 L HA -0.139 4.201 4.340 0.000 0.000 0.208 69 L C 2.667 179.416 176.870 -0.202 0.000 1.085 69 L CA 1.322 55.994 54.840 -0.281 0.000 0.755 69 L CB -0.207 41.607 42.059 -0.408 0.000 0.904 69 L HN 0.329 nan 8.230 nan 0.000 0.435 70 R N -1.102 119.293 120.500 -0.176 0.000 2.062 70 R HA -0.085 4.255 4.340 0.000 0.000 0.231 70 R C 2.334 178.597 176.300 -0.062 0.000 1.136 70 R CA 1.755 57.801 56.100 -0.091 0.000 0.948 70 R CB -0.324 29.945 30.300 -0.052 0.000 0.845 70 R HN 0.335 nan 8.270 nan 0.000 0.430 71 S N 0.201 115.858 115.700 -0.070 0.000 2.377 71 S HA 0.019 4.489 4.470 0.000 0.000 0.223 71 S C 1.717 176.316 174.600 -0.001 0.000 1.030 71 S CA 0.876 59.086 58.200 0.017 0.000 0.970 71 S CB 0.121 63.425 63.200 0.173 0.000 0.830 71 S HN 0.171 nan 8.310 nan 0.000 0.473 72 M N 1.243 120.776 119.600 -0.112 0.000 2.618 72 M HA 0.219 4.699 4.480 0.000 0.000 0.240 72 M C 0.606 176.917 176.300 0.018 0.000 1.123 72 M CA 0.263 55.491 55.300 -0.119 0.000 1.060 72 M CB -1.288 31.101 32.600 -0.351 0.000 1.535 72 M HN 0.215 nan 8.290 nan 0.000 0.507 73 Q N 1.360 121.158 119.800 -0.003 0.000 2.247 73 Q HA 0.298 4.638 4.340 0.000 0.000 0.288 73 Q C 1.062 177.098 176.000 0.060 0.000 1.079 73 Q CA 1.525 57.334 55.803 0.012 0.000 0.932 73 Q CB -0.042 28.684 28.738 -0.021 0.000 1.133 73 Q HN 0.648 nan 8.270 nan 0.000 0.377 74 G N 3.759 112.600 108.800 0.069 0.000 2.148 74 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 74 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 74 G C -0.162 174.800 174.900 0.103 0.000 0.981 74 G CA 0.036 45.177 45.100 0.069 0.000 0.670 74 G HN 0.668 nan 8.290 nan 0.000 0.528 75 F N 2.515 122.466 119.950 0.001 0.000 2.541 75 F HA 0.482 5.009 4.527 0.000 0.000 0.378 75 F C -1.596 174.245 175.800 0.068 0.000 1.068 75 F CA -1.863 56.144 58.000 0.011 0.000 1.199 75 F CB 0.809 39.789 39.000 -0.033 0.000 1.091 75 F HN -0.044 nan 8.300 nan 0.000 0.555 76 P HA 0.017 nan 4.420 nan 0.000 0.265 76 P C -1.267 176.005 177.300 -0.047 0.000 1.222 76 P CA 0.479 63.464 63.100 -0.191 0.000 0.767 76 P CB 0.057 31.590 31.700 -0.279 0.000 0.801 77 F N 5.455 125.413 119.950 0.014 0.000 2.612 77 F HA 0.320 4.847 4.527 0.000 0.000 0.332 77 F C -0.645 175.244 175.800 0.148 0.000 1.167 77 F CA -0.811 57.252 58.000 0.105 0.000 0.970 77 F CB 0.583 39.752 39.000 0.282 0.000 1.234 77 F HN 0.264 nan 8.300 nan 0.000 0.453 78 Y N 5.377 125.490 120.300 -0.313 0.000 3.234 78 Y HA -0.272 4.278 4.550 0.000 0.000 0.207 78 Y C 0.808 176.646 175.900 -0.102 0.000 1.316 78 Y CA 1.041 58.990 58.100 -0.251 0.000 1.309 78 Y CB -1.688 36.575 38.460 -0.329 0.000 1.408 78 Y HN 0.744 nan 8.280 nan 0.000 0.544 79 D N -1.603 118.806 120.400 0.016 0.000 3.059 79 D HA -0.223 4.417 4.640 0.000 0.000 0.220 79 D C 0.032 176.353 176.300 0.036 0.000 1.169 79 D CA 1.563 55.571 54.000 0.013 0.000 0.902 79 D CB -0.507 40.302 40.800 0.015 0.000 1.116 79 D HN 0.607 nan 8.370 nan 0.000 0.417 80 K N 0.271 120.717 120.400 0.077 0.000 2.507 80 K HA 0.334 4.654 4.320 0.000 0.000 0.251 80 K C -2.708 173.966 176.600 0.123 0.000 0.943 80 K CA -1.532 54.809 56.287 0.091 0.000 0.794 80 K CB 3.206 35.770 32.500 0.107 0.000 1.188 80 K HN -0.183 nan 8.250 nan 0.000 0.428 81 P HA 0.087 nan 4.420 nan 0.000 0.276 81 P C -0.349 177.014 177.300 0.105 0.000 1.243 81 P CA -0.024 63.125 63.100 0.082 0.000 0.768 81 P CB 0.595 32.317 31.700 0.037 0.000 0.856 82 M N 2.894 122.580 119.600 0.144 0.000 2.198 82 M HA 0.253 4.733 4.480 0.000 0.000 0.315 82 M C 0.921 177.240 176.300 0.031 0.000 1.134 82 M CA 0.416 55.775 55.300 0.099 0.000 1.171 82 M CB 0.528 33.196 32.600 0.114 0.000 1.413 82 M HN 0.256 nan 8.290 nan 0.000 0.467 83 R N 1.454 121.934 120.500 -0.033 0.000 2.483 83 R HA 0.579 4.920 4.340 0.000 0.000 0.303 83 R C -1.995 174.227 176.300 -0.130 0.000 0.987 83 R CA -0.533 55.531 56.100 -0.060 0.000 0.881 83 R CB 1.139 31.409 30.300 -0.049 0.000 1.177 83 R HN 0.565 nan 8.270 nan 0.000 0.451 84 I N 3.124 123.629 120.570 -0.108 0.000 2.433 84 I HA 0.346 4.516 4.170 0.000 0.000 0.292 84 I C -0.203 175.826 176.117 -0.147 0.000 1.001 84 I CA -0.319 60.889 61.300 -0.154 0.000 1.119 84 I CB 2.056 39.971 38.000 -0.141 0.000 1.289 84 I HN 0.481 nan 8.210 nan 0.000 0.438 85 Q N 3.457 123.190 119.800 -0.111 0.000 2.587 85 Q HA 0.569 4.909 4.340 0.000 0.000 0.293 85 Q C -1.477 174.449 176.000 -0.123 0.000 1.083 85 Q CA -0.975 54.773 55.803 -0.092 0.000 0.792 85 Q CB 2.130 30.936 28.738 0.112 0.000 1.484 85 Q HN 0.372 nan 8.270 nan 0.000 0.446 86 Y N 0.210 120.553 120.300 0.072 0.000 2.298 86 Y HA 0.445 4.995 4.550 0.000 0.000 0.329 86 Y C 0.420 176.388 175.900 0.113 0.000 1.293 86 Y CA -0.644 57.502 58.100 0.078 0.000 1.388 86 Y CB 0.556 39.046 38.460 0.050 0.000 1.309 86 Y HN 0.605 nan 8.280 nan 0.000 0.544 87 A N 1.137 124.145 122.820 0.314 0.000 2.440 87 A HA 0.483 4.803 4.320 0.000 0.000 0.251 87 A C 1.309 178.990 177.584 0.161 0.000 1.089 87 A CA -0.018 52.164 52.037 0.243 0.000 0.779 87 A CB 0.153 19.308 19.000 0.257 0.000 1.022 87 A HN 0.955 nan 8.150 nan 0.000 0.492 88 K N 1.299 121.758 120.400 0.099 0.000 2.057 88 K HA 0.106 4.426 4.320 0.000 0.000 0.206 88 K C 0.982 177.608 176.600 0.043 0.000 1.050 88 K CA 2.028 58.347 56.287 0.054 0.000 0.935 88 K CB -0.921 31.587 32.500 0.014 0.000 0.715 88 K HN 1.311 nan 8.250 nan 0.000 0.439 89 T N -1.061 113.516 114.554 0.038 0.000 2.907 89 T HA 0.484 4.834 4.350 0.000 0.000 0.292 89 T C -1.163 173.550 174.700 0.022 0.000 1.043 89 T CA -0.937 61.174 62.100 0.018 0.000 1.003 89 T CB 1.641 70.504 68.868 -0.007 0.000 1.084 89 T HN 0.194 nan 8.240 nan 0.000 0.483 90 D N 1.950 122.353 120.400 0.006 0.000 2.443 90 D HA 0.243 4.883 4.640 0.000 0.000 0.239 90 D C 0.371 176.649 176.300 -0.036 0.000 1.136 90 D CA 0.259 54.252 54.000 -0.011 0.000 0.879 90 D CB 0.760 41.535 40.800 -0.042 0.000 1.195 90 D HN 0.521 nan 8.370 nan 0.000 0.443 91 S N 0.887 116.564 115.700 -0.039 0.000 2.593 91 S HA 0.022 4.492 4.470 0.000 0.000 0.269 91 S C 0.749 175.307 174.600 -0.069 0.000 1.334 91 S CA -0.775 57.387 58.200 -0.064 0.000 1.015 91 S CB 0.567 63.739 63.200 -0.047 0.000 0.912 91 S HN 0.472 nan 8.310 nan 0.000 0.541 92 D N 0.409 120.766 120.400 -0.072 0.000 2.494 92 D HA 0.039 4.679 4.640 0.000 0.000 0.249 92 D C 0.500 176.769 176.300 -0.053 0.000 1.223 92 D CA 0.175 54.138 54.000 -0.061 0.000 0.865 92 D CB -0.226 40.539 40.800 -0.060 0.000 0.974 92 D HN 0.482 nan 8.370 nan 0.000 0.491 93 I N -1.137 119.400 120.570 -0.055 0.000 4.774 93 I HA 0.116 4.286 4.170 0.000 0.000 0.330 93 I C 1.111 177.193 176.117 -0.058 0.000 1.287 93 I CA -0.093 61.179 61.300 -0.046 0.000 1.311 93 I CB 0.531 38.511 38.000 -0.034 0.000 1.315 93 I HN -0.203 nan 8.210 nan 0.000 0.459 94 I N 1.203 121.719 120.570 -0.090 0.000 2.716 94 I HA 0.024 4.194 4.170 0.000 0.000 0.259 94 I C 2.545 178.587 176.117 -0.125 0.000 1.172 94 I CA 1.191 62.401 61.300 -0.150 0.000 1.478 94 I CB -0.359 37.459 38.000 -0.304 0.000 1.104 94 I HN 0.176 nan 8.210 nan 0.000 0.439 95 A N 1.027 123.792 122.820 -0.091 0.000 1.972 95 A HA -0.097 4.223 4.320 0.000 0.000 0.219 95 A C 1.946 179.500 177.584 -0.049 0.000 1.169 95 A CA 1.743 53.740 52.037 -0.067 0.000 0.635 95 A CB -0.961 18.007 19.000 -0.053 0.000 0.810 95 A HN 0.333 nan 8.150 nan 0.000 0.446 96 K N 0.000 120.374 120.400 -0.044 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 96 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543