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 2h4c_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARLID AKQEXAFSFF KYISYGcYcG WGGQGTPKDA TDRCcFVHDc DATA SEQUENCE CYARVKXGcX NXXXXXXPKL VEYSYSYRTG KIVcGGXDDP cLRAVcECDR DATA SEQUENCE VAAICFRENM NTYDKKYMLY SIXFDcKEES DQc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 1 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 1 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 2 L N -0.168 121.037 121.223 -0.030 0.000 2.353 2 L HA 0.029 4.338 4.340 -0.051 0.000 0.220 2 L C 1.190 178.026 176.870 -0.056 0.000 1.133 2 L CA 1.142 55.996 54.840 0.025 0.000 0.798 2 L CB -0.628 41.419 42.059 -0.020 0.000 0.922 2 L HN 0.509 nan 8.230 nan 0.000 0.445 3 F N 0.409 120.335 119.950 -0.041 0.000 2.051 3 F HA -0.278 4.216 4.527 -0.056 0.000 0.296 3 F C 2.748 178.476 175.800 -0.120 0.000 1.122 3 F CA 1.372 59.320 58.000 -0.087 0.000 1.201 3 F CB -0.315 38.650 39.000 -0.059 0.000 0.978 3 F HN 0.097 nan 8.300 nan 0.000 0.472 4 Q N -0.726 119.139 119.800 0.109 0.000 2.181 4 Q HA -0.242 4.067 4.340 -0.051 0.000 0.205 4 Q C 2.049 178.081 176.000 0.053 0.000 0.980 4 Q CA 1.605 57.406 55.803 -0.003 0.000 0.862 4 Q CB -0.536 27.992 28.738 -0.350 0.000 0.905 4 Q HN 0.412 nan 8.270 nan 0.000 0.429 5 F N 1.338 121.243 119.950 -0.076 0.000 2.234 5 F HA -0.039 4.463 4.527 -0.043 0.000 0.299 5 F C 2.123 177.801 175.800 -0.203 0.000 1.087 5 F CA 0.805 58.761 58.000 -0.072 0.000 1.340 5 F CB -0.520 38.468 39.000 -0.020 0.000 1.031 5 F HN -0.000 nan 8.300 nan 0.000 0.500 6 A N 0.675 123.209 122.820 -0.476 0.000 1.898 6 A HA -0.139 4.150 4.320 -0.051 0.000 0.216 6 A C 2.392 179.647 177.584 -0.548 0.000 1.181 6 A CA 1.181 52.638 52.037 -0.967 0.000 0.620 6 A CB -0.529 17.632 19.000 -1.399 0.000 0.819 6 A HN 0.223 nan 8.150 nan 0.000 0.442 7 R N -0.233 120.099 120.500 -0.280 0.000 2.070 7 R HA -0.042 4.267 4.340 -0.051 0.000 0.233 7 R C 2.114 178.359 176.300 -0.091 0.000 1.137 7 R CA 1.423 57.445 56.100 -0.129 0.000 0.945 7 R CB -1.175 29.155 30.300 0.050 0.000 0.845 7 R HN 0.604 nan 8.270 nan 0.000 0.430 8 L N 0.328 121.527 121.223 -0.041 0.000 2.093 8 L HA -0.118 4.191 4.340 -0.051 0.000 0.208 8 L C 2.408 179.242 176.870 -0.059 0.000 1.085 8 L CA 0.937 55.779 54.840 0.004 0.000 0.755 8 L CB -0.421 41.675 42.059 0.062 0.000 0.904 8 L HN 0.125 nan 8.230 nan 0.000 0.435 9 I N 0.108 120.570 120.570 -0.179 0.000 2.208 9 I HA -0.313 3.826 4.170 -0.051 0.000 0.245 9 I C 1.920 177.974 176.117 -0.105 0.000 1.097 9 I CA 1.397 62.592 61.300 -0.175 0.000 1.363 9 I CB -0.480 37.303 38.000 -0.362 0.000 1.051 9 I HN 0.262 nan 8.210 nan 0.000 0.413 10 D N 1.263 121.574 120.400 -0.147 0.000 2.178 10 D HA -0.136 4.473 4.640 -0.051 0.000 0.201 10 D C 2.258 178.461 176.300 -0.162 0.000 0.980 10 D CA 1.318 55.235 54.000 -0.139 0.000 0.842 10 D CB -0.239 40.453 40.800 -0.178 0.000 0.948 10 D HN 0.347 nan 8.370 nan 0.000 0.472 11 A N 0.933 123.618 122.820 -0.225 0.000 1.927 11 A HA -0.303 3.986 4.320 -0.051 0.000 0.220 11 A C 2.081 179.549 177.584 -0.195 0.000 1.185 11 A CA 2.537 54.327 52.037 -0.411 0.000 0.639 11 A CB -0.518 18.133 19.000 -0.583 0.000 0.820 11 A HN 0.272 nan 8.150 nan 0.000 0.451 12 K N -0.485 119.891 120.400 -0.041 0.000 2.211 12 K HA 0.054 4.343 4.320 -0.051 0.000 0.201 12 K C 1.383 177.991 176.600 0.013 0.000 1.052 12 K CA 0.884 57.193 56.287 0.037 0.000 0.973 12 K CB -0.119 32.419 32.500 0.064 0.000 0.766 12 K HN 0.659 nan 8.250 nan 0.000 0.466 13 Q N 0.102 119.896 119.800 -0.010 0.000 2.582 13 Q HA 0.242 4.551 4.340 -0.051 0.000 0.173 13 Q C -0.314 175.662 176.000 -0.039 0.000 1.068 13 Q CA -0.670 55.124 55.803 -0.015 0.000 0.917 13 Q CB 0.405 29.139 28.738 -0.006 0.000 2.945 13 Q HN 0.164 nan 8.270 nan 0.000 0.448 17 F N 0.402 120.270 119.950 -0.136 0.000 2.746 17 F HA -0.221 4.275 4.527 -0.051 0.000 0.315 17 F C 1.213 176.607 175.800 -0.677 0.000 0.666 17 F CA 0.967 58.696 58.000 -0.453 0.000 1.381 17 F CB -1.520 37.249 39.000 -0.385 0.000 1.739 17 F HN 0.504 nan 8.300 nan 0.000 0.322 18 S N 0.944 116.540 115.700 -0.173 0.000 3.864 18 S HA 0.260 4.699 4.470 -0.051 0.000 0.202 18 S C 0.641 175.167 174.600 -0.124 0.000 1.402 18 S CA 0.485 58.571 58.200 -0.190 0.000 1.072 18 S CB -0.844 62.294 63.200 -0.102 0.000 1.383 18 S HN 0.527 nan 8.310 nan 0.000 0.458 19 F N -2.754 116.920 119.950 -0.461 0.000 2.995 19 F HA 0.397 4.896 4.527 -0.048 0.000 0.382 19 F C 0.700 176.391 175.800 -0.181 0.000 1.019 19 F CA -0.542 57.301 58.000 -0.261 0.000 1.078 19 F CB -0.303 38.550 39.000 -0.245 0.000 1.192 19 F HN 0.221 nan 8.300 nan 0.000 0.553 20 F N 3.177 122.740 119.950 -0.645 0.000 2.307 20 F HA -0.082 4.414 4.527 -0.052 0.000 0.301 20 F C 2.028 177.644 175.800 -0.306 0.000 1.076 20 F CA 1.092 58.777 58.000 -0.525 0.000 1.383 20 F CB -0.251 38.495 39.000 -0.424 0.000 1.055 20 F HN 0.083 nan 8.300 nan 0.000 0.526 21 K N -0.442 119.771 120.400 -0.312 0.000 2.522 21 K HA -0.003 4.286 4.320 -0.051 0.000 0.194 21 K C -0.170 176.098 176.600 -0.553 0.000 1.026 21 K CA 0.675 56.722 56.287 -0.400 0.000 1.119 21 K CB -0.415 31.748 32.500 -0.562 0.000 0.856 21 K HN 0.378 nan 8.250 nan 0.000 0.513 22 Y N -0.277 120.039 120.300 0.027 0.000 2.610 22 Y HA 0.228 4.747 4.550 -0.050 0.000 0.254 22 Y C 1.375 177.383 175.900 0.179 0.000 1.110 22 Y CA -0.844 57.276 58.100 0.033 0.000 1.238 22 Y CB 0.547 38.898 38.460 -0.181 0.000 1.322 22 Y HN -0.070 nan 8.280 nan 0.000 0.547 23 I N -0.279 120.472 120.570 0.301 0.000 2.454 23 I HA -0.155 3.984 4.170 -0.051 0.000 0.254 23 I C 0.845 177.218 176.117 0.427 0.000 1.156 23 I CA 1.318 62.833 61.300 0.358 0.000 1.433 23 I CB -0.562 37.610 38.000 0.288 0.000 1.082 23 I HN 0.107 nan 8.210 nan 0.000 0.432 24 S N -0.493 115.407 115.700 0.334 0.000 2.417 24 S HA 0.291 4.731 4.470 -0.051 0.000 0.189 24 S C -1.418 173.323 174.600 0.235 0.000 1.005 24 S CA -0.478 57.904 58.200 0.304 0.000 1.116 24 S CB -0.132 63.197 63.200 0.216 0.000 1.343 24 S HN 0.198 nan 8.310 nan 0.000 0.406 25 Y N 3.998 124.370 120.300 0.120 0.000 2.333 25 Y HA 0.565 5.084 4.550 -0.052 0.000 0.324 25 Y C 0.463 176.397 175.900 0.057 0.000 1.033 25 Y CA 0.742 58.868 58.100 0.043 0.000 1.224 25 Y CB 0.859 39.386 38.460 0.112 0.000 1.120 25 Y HN 1.043 nan 8.280 nan 0.000 0.457 26 G N 2.631 111.165 108.800 -0.443 0.000 2.498 26 G HA2 -0.313 3.616 3.960 -0.051 0.000 0.251 26 G HA3 -0.313 3.616 3.960 -0.051 0.000 0.251 26 G C 0.652 175.556 174.900 0.007 0.000 1.170 26 G CA -0.008 44.952 45.100 -0.235 0.000 0.944 26 G HN 0.755 nan 8.290 nan 0.000 0.567 27 c N -0.843 117.758 118.600 0.001 0.000 2.674 27 c HA 0.481 5.020 4.570 -0.051 0.000 0.276 27 c C 2.013 175.778 174.090 -0.541 0.000 1.300 27 c CA 1.475 57.655 56.329 -0.249 0.000 1.732 27 c CB -0.984 41.313 42.510 -0.355 0.000 2.076 27 c HN 0.497 nan 8.230 nan 0.000 0.548 28 Y N -1.724 118.715 120.300 0.231 0.000 2.585 28 Y HA 0.239 4.757 4.550 -0.053 0.000 0.272 28 Y C 1.570 177.630 175.900 0.266 0.000 1.119 28 Y CA -0.399 57.857 58.100 0.259 0.000 1.255 28 Y CB -0.514 38.135 38.460 0.316 0.000 1.284 28 Y HN -0.025 nan 8.280 nan 0.000 0.499 29 c N 3.083 121.946 118.600 0.438 0.000 2.665 29 c HA 0.414 4.953 4.570 -0.051 0.000 0.397 29 c C 1.450 175.751 174.090 0.352 0.000 1.395 29 c CA 0.813 57.387 56.329 0.408 0.000 1.462 29 c CB -1.932 40.884 42.510 0.511 0.000 2.323 29 c HN 0.877 nan 8.230 nan 0.000 0.617 30 G N 3.814 112.790 108.800 0.292 0.000 2.512 30 G HA2 -0.258 3.671 3.960 -0.051 0.000 0.254 30 G HA3 -0.258 3.671 3.960 -0.051 0.000 0.254 30 G C -0.436 174.580 174.900 0.194 0.000 1.199 30 G CA -0.160 45.078 45.100 0.230 0.000 0.941 30 G HN 0.786 nan 8.290 nan 0.000 0.569 31 W N 2.023 123.410 121.300 0.145 0.000 2.611 31 W HA 0.404 5.040 4.660 -0.041 0.000 0.346 31 W C 1.114 177.689 176.519 0.092 0.000 1.365 31 W CA 1.758 59.168 57.345 0.109 0.000 1.313 31 W CB -0.192 29.323 29.460 0.092 0.000 1.351 31 W HN 1.523 nan 8.180 nan 0.000 0.576 32 G N 0.241 109.181 108.800 0.233 0.000 2.512 32 G HA2 0.469 4.398 3.960 -0.051 0.000 0.181 32 G HA3 0.469 4.398 3.960 -0.051 0.000 0.181 32 G C 0.091 175.019 174.900 0.047 0.000 1.173 32 G CA -0.073 45.095 45.100 0.114 0.000 0.988 32 G HN 1.221 nan 8.290 nan 0.000 0.485 33 G N -0.523 108.205 108.800 -0.119 0.000 2.247 33 G HA2 0.481 4.410 3.960 -0.051 0.000 0.111 33 G HA3 0.481 4.410 3.960 -0.051 0.000 0.111 33 G C -0.125 174.760 174.900 -0.024 0.000 1.045 33 G CA 1.240 46.345 45.100 0.008 0.000 0.715 33 G HN 1.774 nan 8.290 nan 0.000 0.485 34 Q N -2.425 117.115 119.800 -0.435 0.000 2.804 34 Q HA 0.557 4.866 4.340 -0.051 0.000 0.302 34 Q C 0.759 176.688 176.000 -0.117 0.000 0.885 34 Q CA -0.459 55.289 55.803 -0.091 0.000 0.759 34 Q CB 0.858 29.598 28.738 0.003 0.000 1.465 34 Q HN 1.812 nan 8.270 nan 0.000 0.432 35 G N 0.898 109.735 108.800 0.061 0.000 2.179 35 G HA2 -0.227 3.702 3.960 -0.051 0.000 0.257 35 G HA3 -0.227 3.702 3.960 -0.051 0.000 0.257 35 G C 0.349 175.310 174.900 0.102 0.000 1.010 35 G CA 1.025 46.157 45.100 0.052 0.000 0.736 35 G HN 2.311 nan 8.290 nan 0.000 0.513 36 T N -4.183 110.507 114.554 0.226 0.000 0.541 36 T HA -0.034 4.285 4.350 -0.051 0.000 0.774 36 T C -1.332 173.524 174.700 0.260 0.000 0.992 36 T CA 0.563 62.752 62.100 0.148 0.000 4.077 36 T CB -1.250 67.616 68.868 -0.003 0.000 2.303 36 T HN 0.659 nan 8.240 nan 0.000 0.398 37 P HA 0.135 nan 4.420 nan 0.000 0.274 37 P C 0.908 178.263 177.300 0.092 0.000 1.248 37 P CA -0.142 63.068 63.100 0.184 0.000 0.827 37 P CB 0.316 32.027 31.700 0.018 0.000 0.972 38 K N -0.098 120.316 120.400 0.024 0.000 2.491 38 K HA 0.194 4.483 4.320 -0.051 0.000 0.211 38 K C -0.413 176.083 176.600 -0.172 0.000 1.210 38 K CA 0.382 56.620 56.287 -0.082 0.000 1.003 38 K CB 0.328 32.680 32.500 -0.246 0.000 1.009 38 K HN 0.636 nan 8.250 nan 0.000 0.577 39 D N -2.355 117.991 120.400 -0.089 0.000 2.972 39 D HA 0.116 4.725 4.640 -0.051 0.000 0.294 39 D C 0.563 176.886 176.300 0.039 0.000 1.211 39 D CA -0.058 53.917 54.000 -0.041 0.000 0.732 39 D CB -0.095 40.647 40.800 -0.096 0.000 1.257 39 D HN -0.144 nan 8.370 nan 0.000 0.435 40 A N 0.168 123.020 122.820 0.052 0.000 1.881 40 A HA -0.247 4.043 4.320 -0.051 0.000 0.219 40 A C 2.003 179.662 177.584 0.124 0.000 1.215 40 A CA 3.524 55.599 52.037 0.064 0.000 0.648 40 A CB -1.709 17.327 19.000 0.061 0.000 0.832 40 A HN 0.695 nan 8.150 nan 0.000 0.455 41 T N -0.347 114.334 114.554 0.212 0.000 2.565 41 T HA -0.255 4.064 4.350 -0.051 0.000 0.265 41 T C 1.701 176.686 174.700 0.475 0.000 1.082 41 T CA 1.964 64.301 62.100 0.396 0.000 1.173 41 T CB -0.688 68.388 68.868 0.346 0.000 0.864 41 T HN 0.579 nan 8.240 nan 0.000 0.425 42 D N 0.399 121.042 120.400 0.404 0.000 2.133 42 D HA -0.104 4.505 4.640 -0.051 0.000 0.192 42 D C 2.421 178.925 176.300 0.339 0.000 1.001 42 D CA 1.230 55.483 54.000 0.423 0.000 0.844 42 D CB -0.199 40.783 40.800 0.304 0.000 0.944 42 D HN 0.284 nan 8.370 nan 0.000 0.447 43 R N -0.565 120.043 120.500 0.180 0.000 2.091 43 R HA -0.134 4.175 4.340 -0.051 0.000 0.238 43 R C 2.642 178.991 176.300 0.081 0.000 1.136 43 R CA 1.521 57.671 56.100 0.083 0.000 0.959 43 R CB -0.535 29.765 30.300 0.000 0.000 0.856 43 R HN 0.334 nan 8.270 nan 0.000 0.437 44 C N -0.567 118.731 119.300 -0.004 0.000 2.413 44 C HA -0.146 4.284 4.460 -0.051 0.000 0.277 44 C C 2.706 177.677 174.990 -0.031 0.000 1.265 44 C CA 0.098 58.966 59.018 -0.249 0.000 1.752 44 C CB -1.046 26.120 27.740 -0.958 0.000 1.998 44 C HN 0.613 nan 8.230 nan 0.000 0.489 45 c N -0.288 118.483 118.600 0.285 0.000 2.456 45 c HA -0.011 4.528 4.570 -0.051 0.000 0.279 45 c C 2.353 176.597 174.090 0.257 0.000 1.427 45 c CA 0.535 57.098 56.329 0.390 0.000 1.778 45 c CB -1.662 41.156 42.510 0.513 0.000 1.842 45 c HN 0.680 nan 8.230 nan 0.000 0.531 46 F N 1.002 120.936 119.950 -0.026 0.000 2.164 46 F HA 0.011 4.513 4.527 -0.043 0.000 0.287 46 F C 2.224 177.908 175.800 -0.195 0.000 1.086 46 F CA 1.366 59.201 58.000 -0.274 0.000 1.249 46 F CB -0.535 38.108 39.000 -0.595 0.000 1.059 46 F HN -0.052 nan 8.300 nan 0.000 0.490 47 V N 0.952 120.863 119.914 -0.004 0.000 2.453 47 V HA -0.357 3.733 4.120 -0.051 0.000 0.252 47 V C 2.570 178.521 176.094 -0.238 0.000 1.068 47 V CA 2.369 64.606 62.300 -0.105 0.000 1.070 47 V CB -1.148 30.636 31.823 -0.064 0.000 0.664 47 V HN 0.550 nan 8.190 nan 0.000 0.461 48 H N 0.103 118.987 119.070 -0.310 0.000 2.326 48 H HA -0.147 4.381 4.556 -0.047 0.000 0.301 48 H C 2.086 177.048 175.328 -0.610 0.000 1.081 48 H CA 2.047 57.815 56.048 -0.466 0.000 1.334 48 H CB 0.033 29.545 29.762 -0.417 0.000 1.385 48 H HN 0.416 nan 8.280 nan 0.000 0.504 49 D N 0.509 120.658 120.400 -0.419 0.000 2.088 49 D HA -0.139 4.470 4.640 -0.051 0.000 0.191 49 D C 2.320 178.318 176.300 -0.503 0.000 0.992 49 D CA 1.520 55.259 54.000 -0.435 0.000 0.831 49 D CB -0.898 39.723 40.800 -0.298 0.000 0.973 49 D HN 0.325 nan 8.370 nan 0.000 0.447 50 c N 0.213 118.466 118.600 -0.579 0.000 2.434 50 c HA -0.076 4.463 4.570 -0.051 0.000 0.298 50 c C 2.723 176.618 174.090 -0.325 0.000 1.495 50 c CA -0.216 55.834 56.329 -0.465 0.000 1.756 50 c CB -1.653 40.535 42.510 -0.537 0.000 1.647 50 c HN 0.495 nan 8.230 nan 0.000 0.579 51 C N -1.041 118.014 119.300 -0.409 0.000 2.541 51 C HA 0.066 4.496 4.460 -0.051 0.000 0.284 51 C C 2.482 177.352 174.990 -0.200 0.000 1.341 51 C CA 0.489 59.305 59.018 -0.335 0.000 1.732 51 C CB -1.091 26.369 27.740 -0.466 0.000 2.126 51 C HN 0.628 nan 8.230 nan 0.000 0.505 52 Y N 1.696 121.799 120.300 -0.328 0.000 2.256 52 Y HA -0.039 4.504 4.550 -0.012 0.000 0.288 52 Y C 2.682 178.477 175.900 -0.176 0.000 1.155 52 Y CA 1.041 58.988 58.100 -0.254 0.000 1.203 52 Y CB -1.389 36.909 38.460 -0.269 0.000 0.980 52 Y HN 0.401 nan 8.280 nan 0.000 0.530 53 A N 0.094 122.904 122.820 -0.017 0.000 2.125 53 A HA -0.166 4.123 4.320 -0.051 0.000 0.219 53 A C 2.259 179.817 177.584 -0.044 0.000 1.156 53 A CA 1.146 53.157 52.037 -0.042 0.000 0.671 53 A CB -0.473 18.479 19.000 -0.079 0.000 0.794 53 A HN 0.427 nan 8.150 nan 0.000 0.459 54 R N -0.687 119.783 120.500 -0.050 0.000 2.246 54 R HA 0.097 4.406 4.340 -0.051 0.000 0.199 54 R C -0.068 176.211 176.300 -0.035 0.000 0.984 54 R CA 0.108 56.180 56.100 -0.046 0.000 1.015 54 R CB -0.130 30.135 30.300 -0.058 0.000 0.930 54 R HN 0.289 nan 8.270 nan 0.000 0.475 55 V N 3.683 123.581 119.914 -0.026 0.000 2.441 55 V HA -0.091 3.999 4.120 -0.051 0.000 0.279 55 V C 0.627 176.700 176.094 -0.035 0.000 0.990 55 V CA 0.854 63.136 62.300 -0.031 0.000 1.116 55 V CB -0.373 31.424 31.823 -0.043 0.000 0.977 55 V HN 0.196 nan 8.190 nan 0.000 0.470 69 K N 0.359 120.561 120.400 -0.331 0.000 2.228 69 K HA 0.124 4.413 4.320 -0.051 0.000 0.202 69 K C 0.951 177.478 176.600 -0.121 0.000 1.051 69 K CA 0.939 57.112 56.287 -0.189 0.000 0.960 69 K CB 0.133 32.557 32.500 -0.128 0.000 0.743 69 K HN 0.128 nan 8.250 nan 0.000 0.458 70 L N 0.118 121.277 121.223 -0.106 0.000 2.640 70 L HA 0.151 4.460 4.340 -0.051 0.000 0.230 70 L C 0.369 177.210 176.870 -0.049 0.000 1.123 70 L CA 0.137 54.943 54.840 -0.057 0.000 0.900 70 L CB 0.850 42.884 42.059 -0.042 0.000 1.146 70 L HN -0.253 nan 8.230 nan 0.000 0.484 71 V N 1.052 120.922 119.914 -0.074 0.000 2.385 71 V HA 0.219 4.309 4.120 -0.051 0.000 0.269 71 V C -0.177 175.875 176.094 -0.070 0.000 1.043 71 V CA -0.507 61.764 62.300 -0.048 0.000 0.906 71 V CB 1.191 32.992 31.823 -0.037 0.000 0.995 71 V HN 0.201 nan 8.190 nan 0.000 0.467 72 E N 5.950 126.111 120.200 -0.064 0.000 2.229 72 E HA 0.437 4.756 4.350 -0.051 0.000 0.283 72 E C -0.796 175.785 176.600 -0.031 0.000 1.030 72 E CA -0.101 56.216 56.400 -0.138 0.000 0.836 72 E CB 0.738 30.399 29.700 -0.063 0.000 1.068 72 E HN 0.628 nan 8.360 nan 0.000 0.401 73 Y N -0.583 119.763 120.300 0.077 0.000 2.631 73 Y HA 0.732 5.242 4.550 -0.067 0.000 0.328 73 Y C 0.159 176.168 175.900 0.182 0.000 1.118 73 Y CA -1.884 56.269 58.100 0.088 0.000 1.206 73 Y CB 0.801 39.290 38.460 0.048 0.000 1.337 73 Y HN 0.256 nan 8.280 nan 0.000 0.515 74 S N 1.367 117.329 115.700 0.437 0.000 2.442 74 S HA 0.654 5.094 4.470 -0.051 0.000 0.297 74 S C -1.621 173.239 174.600 0.435 0.000 1.131 74 S CA -0.483 57.919 58.200 0.337 0.000 1.092 74 S CB -0.452 62.846 63.200 0.162 0.000 0.998 74 S HN 0.684 nan 8.310 nan 0.000 0.478 75 Y N 0.929 121.345 120.300 0.195 0.000 2.609 75 Y HA 0.779 5.299 4.550 -0.050 0.000 0.336 75 Y C -0.812 175.162 175.900 0.122 0.000 1.129 75 Y CA -1.224 56.968 58.100 0.153 0.000 1.040 75 Y CB 0.948 39.533 38.460 0.209 0.000 1.310 75 Y HN 0.395 nan 8.280 nan 0.000 0.460 76 S N 1.940 117.672 115.700 0.054 0.000 2.547 76 S HA 0.441 4.880 4.470 -0.051 0.000 0.281 76 S C -2.224 172.453 174.600 0.128 0.000 1.118 76 S CA -0.519 57.670 58.200 -0.018 0.000 0.947 76 S CB 0.728 63.916 63.200 -0.020 0.000 1.053 76 S HN 0.785 nan 8.310 nan 0.000 0.482 77 Y N 5.325 125.628 120.300 0.005 0.000 2.594 77 Y HA 0.529 5.047 4.550 -0.053 0.000 0.342 77 Y C 0.017 175.927 175.900 0.016 0.000 1.010 77 Y CA -0.402 57.726 58.100 0.048 0.000 1.270 77 Y CB 0.216 38.712 38.460 0.061 0.000 1.125 77 Y HN 0.614 nan 8.280 nan 0.000 0.513 78 R N 3.230 123.542 120.500 -0.313 0.000 2.407 78 R HA 0.252 4.561 4.340 -0.051 0.000 0.303 78 R C 0.311 176.347 176.300 -0.439 0.000 0.981 78 R CA -0.305 55.624 56.100 -0.285 0.000 0.905 78 R CB 1.105 31.320 30.300 -0.142 0.000 1.099 78 R HN 0.771 nan 8.270 nan 0.000 0.459 79 T N 1.998 116.360 114.554 -0.321 0.000 3.293 79 T HA -0.234 4.086 4.350 -0.051 0.000 0.405 79 T C 0.882 175.389 174.700 -0.322 0.000 0.771 79 T CA 1.269 63.222 62.100 -0.246 0.000 2.106 79 T CB -1.372 67.418 68.868 -0.130 0.000 1.671 79 T HN 1.118 nan 8.240 nan 0.000 0.595 80 G N 0.037 108.427 108.800 -0.683 0.000 2.289 80 G HA2 -0.209 3.720 3.960 -0.051 0.000 0.280 80 G HA3 -0.209 3.720 3.960 -0.051 0.000 0.280 80 G C -0.230 174.503 174.900 -0.277 0.000 1.089 80 G CA 0.313 45.160 45.100 -0.422 0.000 0.939 80 G HN 0.936 nan 8.290 nan 0.000 0.499 81 K N 0.137 120.272 120.400 -0.442 0.000 2.690 81 K HA 0.504 4.793 4.320 -0.051 0.000 0.264 81 K C 0.166 176.736 176.600 -0.050 0.000 1.040 81 K CA -0.868 55.338 56.287 -0.136 0.000 0.946 81 K CB 0.558 32.989 32.500 -0.113 0.000 1.268 81 K HN 0.188 nan 8.250 nan 0.000 0.473 82 I N 5.136 125.780 120.570 0.124 0.000 2.574 82 I HA 0.025 4.164 4.170 -0.051 0.000 0.291 82 I C 0.285 176.464 176.117 0.102 0.000 1.131 82 I CA -0.387 61.035 61.300 0.202 0.000 1.352 82 I CB 0.443 38.564 38.000 0.202 0.000 1.431 82 I HN 0.342 nan 8.210 nan 0.000 0.543 83 V N 6.981 126.951 119.914 0.092 0.000 2.383 83 V HA 0.270 4.359 4.120 -0.051 0.000 0.275 83 V C 0.041 176.185 176.094 0.083 0.000 1.036 83 V CA -0.444 61.886 62.300 0.051 0.000 0.889 83 V CB 1.128 32.962 31.823 0.019 0.000 0.985 83 V HN 0.807 nan 8.190 nan 0.000 0.459 84 c N 6.569 125.190 118.600 0.036 0.000 2.192 84 c HA 0.639 5.178 4.570 -0.051 0.000 0.337 84 c C 1.155 175.261 174.090 0.026 0.000 1.103 84 c CA -0.122 56.219 56.329 0.019 0.000 1.581 84 c CB -0.895 41.572 42.510 -0.072 0.000 2.070 84 c HN 1.109 nan 8.230 nan 0.000 0.485 85 G N 2.529 111.365 108.800 0.060 0.000 2.741 85 G HA2 0.595 4.524 3.960 -0.051 0.000 0.336 85 G HA3 0.595 4.524 3.960 -0.051 0.000 0.336 85 G C 0.114 175.046 174.900 0.053 0.000 1.022 85 G CA -0.015 45.110 45.100 0.042 0.000 1.193 85 G HN 0.956 nan 8.290 nan 0.000 0.455 89 D N 0.860 121.267 120.400 0.013 0.000 2.476 89 D HA 0.260 4.869 4.640 -0.051 0.000 0.251 89 D C -1.891 174.410 176.300 0.000 0.000 1.291 89 D CA -1.747 52.258 54.000 0.009 0.000 0.939 89 D CB 2.694 43.505 40.800 0.017 0.000 1.221 89 D HN -0.251 nan 8.370 nan 0.000 0.567 90 P HA -0.195 nan 4.420 nan 0.000 0.216 90 P C 1.761 179.049 177.300 -0.019 0.000 1.154 90 P CA 1.190 64.281 63.100 -0.016 0.000 0.865 90 P CB 0.129 31.820 31.700 -0.016 0.000 0.789 91 c N -1.016 117.576 118.600 -0.015 0.000 2.413 91 c HA -0.149 4.390 4.570 -0.051 0.000 0.278 91 c C 2.540 176.621 174.090 -0.015 0.000 1.224 91 c CA 0.846 57.163 56.329 -0.019 0.000 1.732 91 c CB -1.869 40.630 42.510 -0.018 0.000 2.050 91 c HN 0.073 nan 8.230 nan 0.000 0.463 92 L N 1.053 122.280 121.223 0.007 0.000 1.989 92 L HA -0.150 4.159 4.340 -0.051 0.000 0.211 92 L C 3.253 180.122 176.870 -0.002 0.000 1.071 92 L CA 2.321 57.187 54.840 0.043 0.000 0.749 92 L CB -0.942 41.164 42.059 0.079 0.000 0.890 92 L HN 0.465 nan 8.230 nan 0.000 0.431 93 R N 0.462 120.947 120.500 -0.026 0.000 2.096 93 R HA -0.267 4.043 4.340 -0.051 0.000 0.240 93 R C 2.242 178.473 176.300 -0.116 0.000 1.139 93 R CA 1.831 57.885 56.100 -0.076 0.000 0.952 93 R CB -0.441 29.832 30.300 -0.044 0.000 0.854 93 R HN 0.372 nan 8.270 nan 0.000 0.436 94 A N 0.688 123.464 122.820 -0.074 0.000 1.863 94 A HA -0.228 4.061 4.320 -0.051 0.000 0.218 94 A C 2.376 179.911 177.584 -0.081 0.000 1.233 94 A CA 2.506 54.502 52.037 -0.068 0.000 0.655 94 A CB -1.201 17.773 19.000 -0.044 0.000 0.839 94 A HN 0.260 nan 8.150 nan 0.000 0.454 95 V N -0.605 119.277 119.914 -0.054 0.000 2.233 95 V HA -0.435 3.654 4.120 -0.051 0.000 0.252 95 V C 2.749 178.767 176.094 -0.126 0.000 1.063 95 V CA 2.370 64.670 62.300 0.000 0.000 1.032 95 V CB -1.760 30.077 31.823 0.024 0.000 0.645 95 V HN 0.869 nan 8.190 nan 0.000 0.446 96 c N 0.239 118.537 118.600 -0.504 0.000 2.385 96 c HA -0.253 4.287 4.570 -0.051 0.000 0.275 96 c C 2.777 176.642 174.090 -0.376 0.000 1.207 96 c CA 2.063 57.828 56.329 -0.941 0.000 1.760 96 c CB -1.018 40.891 42.510 -1.002 0.000 2.051 96 c HN 0.680 nan 8.230 nan 0.000 0.467 97 E N -0.489 119.573 120.200 -0.230 0.000 2.268 97 E HA -0.107 4.212 4.350 -0.051 0.000 0.195 97 E C 2.019 178.558 176.600 -0.101 0.000 0.995 97 E CA 1.429 57.749 56.400 -0.133 0.000 0.836 97 E CB -0.440 29.197 29.700 -0.105 0.000 0.763 97 E HN 0.810 nan 8.360 nan 0.000 0.491 98 C N 0.511 119.753 119.300 -0.096 0.000 2.468 98 C HA 0.043 4.472 4.460 -0.051 0.000 0.277 98 C C 1.696 176.665 174.990 -0.034 0.000 1.400 98 C CA 0.235 59.172 59.018 -0.135 0.000 1.770 98 C CB -0.433 27.153 27.740 -0.257 0.000 1.905 98 C HN 0.409 nan 8.230 nan 0.000 0.519 99 D N 0.339 120.746 120.400 0.011 0.000 2.277 99 D HA -0.037 4.572 4.640 -0.051 0.000 0.209 99 D C 2.270 178.650 176.300 0.134 0.000 0.970 99 D CA 0.485 54.572 54.000 0.146 0.000 0.874 99 D CB -0.320 40.635 40.800 0.258 0.000 0.982 99 D HN 0.488 nan 8.370 nan 0.000 0.504 100 R N 1.219 121.729 120.500 0.017 0.000 2.062 100 R HA -0.086 4.223 4.340 -0.051 0.000 0.231 100 R C 2.141 178.446 176.300 0.009 0.000 1.136 100 R CA 1.069 57.179 56.100 0.018 0.000 0.948 100 R CB -0.255 30.033 30.300 -0.019 0.000 0.845 100 R HN -0.085 nan 8.270 nan 0.000 0.430 101 V N 1.346 121.243 119.914 -0.028 0.000 2.332 101 V HA -0.241 3.848 4.120 -0.051 0.000 0.248 101 V C 2.524 178.562 176.094 -0.092 0.000 1.055 101 V CA 1.990 64.255 62.300 -0.058 0.000 1.038 101 V CB -0.843 30.931 31.823 -0.081 0.000 0.651 101 V HN 0.574 nan 8.190 nan 0.000 0.450 102 A N 0.097 122.868 122.820 -0.082 0.000 1.855 102 A HA -0.031 4.258 4.320 -0.051 0.000 0.215 102 A C 2.466 179.947 177.584 -0.171 0.000 1.191 102 A CA 1.880 53.796 52.037 -0.201 0.000 0.613 102 A CB -0.969 17.992 19.000 -0.064 0.000 0.829 102 A HN 0.567 nan 8.150 nan 0.000 0.442 103 A N -0.159 122.714 122.820 0.089 0.000 1.948 103 A HA -0.161 4.128 4.320 -0.051 0.000 0.220 103 A C 2.081 179.694 177.584 0.047 0.000 1.177 103 A CA 1.765 53.871 52.037 0.115 0.000 0.636 103 A CB -0.663 18.404 19.000 0.113 0.000 0.815 103 A HN 0.525 nan 8.150 nan 0.000 0.449 104 I N -1.645 118.926 120.570 0.002 0.000 2.500 104 I HA -0.207 3.933 4.170 -0.051 0.000 0.252 104 I C 2.584 178.673 176.117 -0.046 0.000 1.142 104 I CA 0.574 61.873 61.300 -0.002 0.000 1.451 104 I CB -0.338 37.659 38.000 -0.005 0.000 1.093 104 I HN 0.523 nan 8.210 nan 0.000 0.430 105 C N 1.000 120.209 119.300 -0.152 0.000 2.491 105 C HA -0.222 4.207 4.460 -0.051 0.000 0.283 105 C C 2.743 177.640 174.990 -0.154 0.000 1.238 105 C CA 0.937 59.815 59.018 -0.233 0.000 1.735 105 C CB -0.951 26.511 27.740 -0.464 0.000 2.080 105 C HN 0.444 nan 8.230 nan 0.000 0.463 106 F N 1.826 121.746 119.950 -0.051 0.000 2.236 106 F HA -0.126 4.369 4.527 -0.054 0.000 0.302 106 F C 2.267 178.070 175.800 0.003 0.000 1.073 106 F CA 1.455 59.422 58.000 -0.055 0.000 1.336 106 F CB -1.021 37.859 39.000 -0.200 0.000 1.040 106 F HN 0.352 nan 8.300 nan 0.000 0.507 107 R N 0.816 121.411 120.500 0.159 0.000 2.256 107 R HA -0.249 4.060 4.340 -0.051 0.000 0.216 107 R C 1.946 178.303 176.300 0.095 0.000 1.080 107 R CA 2.142 58.304 56.100 0.104 0.000 0.848 107 R CB -1.133 29.205 30.300 0.064 0.000 0.794 107 R HN 0.230 nan 8.270 nan 0.000 0.438 108 E N 0.508 120.748 120.200 0.068 0.000 2.233 108 E HA -0.158 4.161 4.350 -0.051 0.000 0.199 108 E C 0.904 177.552 176.600 0.080 0.000 1.004 108 E CA 0.987 57.423 56.400 0.059 0.000 0.819 108 E CB -0.135 29.587 29.700 0.036 0.000 0.738 108 E HN 0.293 nan 8.360 nan 0.000 0.478 109 N N -0.062 118.704 118.700 0.111 0.000 2.327 109 N HA 0.093 4.802 4.740 -0.051 0.000 0.231 109 N C 0.514 176.147 175.510 0.205 0.000 1.130 109 N CA 0.089 53.227 53.050 0.148 0.000 0.845 109 N CB 0.421 39.001 38.487 0.155 0.000 1.073 109 N HN 0.209 nan 8.380 nan 0.000 0.496 110 M N -0.467 119.232 119.600 0.165 0.000 2.495 110 M HA 0.159 4.608 4.480 -0.051 0.000 0.237 110 M C 0.320 176.714 176.300 0.157 0.000 1.131 110 M CA 0.752 56.139 55.300 0.144 0.000 1.032 110 M CB 0.097 32.722 32.600 0.042 0.000 1.513 110 M HN 0.051 nan 8.290 nan 0.000 0.488 111 N N -1.311 117.480 118.700 0.152 0.000 2.282 111 N HA 0.017 4.726 4.740 -0.051 0.000 0.185 111 N C 1.040 176.649 175.510 0.165 0.000 1.099 111 N CA 0.944 54.078 53.050 0.139 0.000 0.878 111 N CB 0.339 38.883 38.487 0.095 0.000 0.993 111 N HN 0.379 nan 8.380 nan 0.000 0.481 112 T N -2.456 112.208 114.554 0.183 0.000 3.107 112 T HA 0.006 4.325 4.350 -0.051 0.000 0.249 112 T C 0.383 175.217 174.700 0.223 0.000 1.096 112 T CA -0.417 61.785 62.100 0.170 0.000 1.012 112 T CB -0.523 68.427 68.868 0.136 0.000 0.977 112 T HN 0.111 nan 8.240 nan 0.000 0.527 113 Y N 2.518 122.902 120.300 0.141 0.000 2.805 113 Y HA 0.286 4.805 4.550 -0.053 0.000 0.337 113 Y C -0.087 175.956 175.900 0.239 0.000 1.252 113 Y CA 0.238 58.443 58.100 0.175 0.000 1.515 113 Y CB 0.344 38.847 38.460 0.070 0.000 1.305 113 Y HN 0.280 nan 8.280 nan 0.000 0.600 114 D N 3.930 124.228 120.400 -0.169 0.000 2.891 114 D HA 0.140 4.749 4.640 -0.051 0.000 0.224 114 D C 0.088 176.312 176.300 -0.127 0.000 1.321 114 D CA -0.620 53.392 54.000 0.021 0.000 0.929 114 D CB 1.020 41.958 40.800 0.230 0.000 1.551 114 D HN 0.572 nan 8.370 nan 0.000 0.574 115 K N 2.458 122.823 120.400 -0.057 0.000 2.211 115 K HA -0.124 4.166 4.320 -0.051 0.000 0.204 115 K C 0.321 176.851 176.600 -0.117 0.000 1.047 115 K CA 0.822 57.097 56.287 -0.019 0.000 0.935 115 K CB -0.030 32.515 32.500 0.074 0.000 0.728 115 K HN 0.191 nan 8.250 nan 0.000 0.452 116 K N 0.682 120.982 120.400 -0.168 0.000 2.715 116 K HA -0.016 4.273 4.320 -0.051 0.000 0.248 116 K C -1.003 175.230 176.600 -0.613 0.000 1.276 116 K CA 0.091 56.233 56.287 -0.242 0.000 1.209 116 K CB -0.085 32.284 32.500 -0.219 0.000 1.509 116 K HN 0.305 nan 8.250 nan 0.000 0.261 117 Y N -1.171 118.759 120.300 -0.616 0.000 3.159 117 Y HA 0.157 4.676 4.550 -0.051 0.000 0.294 117 Y C -0.237 174.747 175.900 -1.528 0.000 1.027 117 Y CA -0.526 56.831 58.100 -1.239 0.000 1.298 117 Y CB 0.361 38.113 38.460 -1.180 0.000 1.336 117 Y HN 0.182 nan 8.280 nan 0.000 0.597 118 M N 1.700 120.696 119.600 -1.007 0.000 2.363 118 M HA 0.339 4.788 4.480 -0.051 0.000 0.343 118 M C -0.270 175.824 176.300 -0.343 0.000 1.165 118 M CA -0.695 54.324 55.300 -0.468 0.000 1.046 118 M CB 1.336 33.861 32.600 -0.125 0.000 1.648 118 M HN 0.026 nan 8.290 nan 0.000 0.452 119 L N 3.786 124.947 121.223 -0.104 0.000 3.677 119 L HA -0.292 4.017 4.340 -0.051 0.000 0.593 119 L C -0.953 176.075 176.870 0.264 0.000 1.057 119 L CA 1.399 56.270 54.840 0.052 0.000 0.993 119 L CB -2.528 39.554 42.059 0.038 0.000 1.143 119 L HN 0.780 nan 8.230 nan 0.000 0.745 120 Y N -0.082 120.229 120.300 0.019 0.000 2.650 120 Y HA 0.617 5.136 4.550 -0.051 0.000 0.331 120 Y C 1.100 177.016 175.900 0.026 0.000 1.082 120 Y CA -0.265 57.843 58.100 0.014 0.000 1.171 120 Y CB 2.272 40.736 38.460 0.008 0.000 1.326 120 Y HN 0.577 nan 8.280 nan 0.000 0.513 121 S N 0.239 116.028 115.700 0.147 0.000 4.341 121 S HA 0.498 4.937 4.470 -0.051 0.000 0.223 121 S C -0.639 174.007 174.600 0.078 0.000 1.085 121 S CA -0.584 57.670 58.200 0.091 0.000 1.732 121 S CB 0.670 63.901 63.200 0.052 0.000 0.999 121 S HN 0.624 nan 8.310 nan 0.000 0.742 125 D N -1.431 118.908 120.400 -0.101 0.000 2.266 125 D HA 0.268 4.877 4.640 -0.051 0.000 0.304 125 D C 0.407 176.679 176.300 -0.047 0.000 1.080 125 D CA 0.612 54.544 54.000 -0.114 0.000 0.850 125 D CB 0.488 41.251 40.800 -0.062 0.000 1.515 125 D HN 0.105 nan 8.370 nan 0.000 0.531 126 c N 1.870 120.455 118.600 -0.025 0.000 2.624 126 c HA 0.272 4.811 4.570 -0.051 0.000 0.263 126 c C 1.096 175.178 174.090 -0.013 0.000 1.587 126 c CA -0.804 55.513 56.329 -0.020 0.000 1.718 126 c CB -0.791 41.694 42.510 -0.042 0.000 3.050 126 c HN 0.293 nan 8.230 nan 0.000 0.517 127 K N -0.137 120.245 120.400 -0.030 0.000 2.373 127 K HA 0.249 4.538 4.320 -0.051 0.000 0.202 127 K C 0.171 176.761 176.600 -0.018 0.000 1.025 127 K CA -0.101 56.176 56.287 -0.015 0.000 1.115 127 K CB 0.721 33.206 32.500 -0.025 0.000 0.858 127 K HN 0.522 nan 8.250 nan 0.000 0.525 128 E N 1.843 122.031 120.200 -0.020 0.000 2.585 128 E HA -0.018 4.301 4.350 -0.051 0.000 0.256 128 E C -0.671 175.935 176.600 0.010 0.000 1.383 128 E CA -0.117 56.275 56.400 -0.014 0.000 1.029 128 E CB 0.344 30.037 29.700 -0.011 0.000 1.044 128 E HN 0.133 nan 8.360 nan 0.000 0.595 129 E N 0.767 120.971 120.200 0.007 0.000 1.833 129 E HA 0.037 4.356 4.350 -0.051 0.000 0.258 129 E C -0.935 175.685 176.600 0.033 0.000 1.257 129 E CA 0.155 56.565 56.400 0.017 0.000 1.003 129 E CB -0.090 29.613 29.700 0.006 0.000 1.068 129 E HN 0.185 nan 8.360 nan 0.000 0.422 130 S N 3.314 119.050 115.700 0.060 0.000 2.964 130 S HA -0.122 4.317 4.470 -0.051 0.000 0.356 130 S C 0.229 174.893 174.600 0.107 0.000 1.118 130 S CA -0.028 58.237 58.200 0.109 0.000 1.581 130 S CB -0.494 62.786 63.200 0.134 0.000 1.227 130 S HN 0.462 nan 8.310 nan 0.000 0.594 131 D N 3.162 123.594 120.400 0.054 0.000 2.583 131 D HA -0.051 4.558 4.640 -0.051 0.000 0.232 131 D C 0.389 176.768 176.300 0.133 0.000 1.128 131 D CA 0.753 54.744 54.000 -0.015 0.000 0.859 131 D CB 0.519 41.170 40.800 -0.247 0.000 1.169 131 D HN 0.481 nan 8.370 nan 0.000 0.481 132 Q N 1.918 121.802 119.800 0.140 0.000 2.212 132 Q HA 0.352 4.661 4.340 -0.051 0.000 0.238 132 Q C 0.342 176.516 176.000 0.291 0.000 0.955 132 Q CA -0.865 55.061 55.803 0.205 0.000 0.906 132 Q CB 1.206 30.008 28.738 0.106 0.000 1.215 132 Q HN 0.556 nan 8.270 nan 0.000 0.478 133 c N 0.000 118.724 118.600 0.207 0.000 2.653 133 c HA 0.000 4.539 4.570 -0.051 0.000 0.325 133 c CA 0.000 56.396 56.329 0.112 0.000 1.963 133 c CB 0.000 42.469 42.510 -0.068 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568