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 1vqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYIDLGNE YPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 3.654 124.263 120.570 0.066 0.000 2.416 2 I HA 0.079 nan 4.170 nan 0.000 0.288 2 I C -1.269 174.886 176.117 0.063 0.000 1.051 2 I CA -0.208 61.132 61.300 0.067 0.000 1.375 2 I CB 0.543 38.594 38.000 0.084 0.000 1.407 2 I HN 0.368 8.625 8.210 0.079 0.000 0.516 3 K N 6.977 127.411 120.400 0.058 0.000 2.262 3 K HA 0.294 nan 4.320 nan 0.000 0.282 3 K C -1.574 175.071 176.600 0.076 0.000 1.066 3 K CA -0.377 55.946 56.287 0.061 0.000 0.901 3 K CB 0.777 33.306 32.500 0.048 0.000 1.089 3 K HN 0.071 8.353 8.250 0.054 0.000 0.476 4 V N 6.696 126.665 119.914 0.092 0.000 2.628 4 V HA 0.688 nan 4.120 nan 0.000 0.306 4 V C -2.063 174.126 176.094 0.158 0.000 1.045 4 V CA -1.538 60.824 62.300 0.102 0.000 0.905 4 V CB 2.750 34.602 31.823 0.049 0.000 0.997 4 V HN 0.628 8.878 8.190 0.100 0.000 0.436 5 E N 5.142 125.444 120.200 0.171 0.000 2.234 5 E HA 0.748 nan 4.350 nan 0.000 0.266 5 E C -1.718 175.015 176.600 0.221 0.000 0.877 5 E CA -2.021 54.499 56.400 0.200 0.000 0.758 5 E CB 3.950 33.744 29.700 0.157 0.000 1.170 5 E HN 0.840 9.302 8.360 0.171 0.000 0.415 6 I N 7.036 127.755 120.570 0.247 0.000 2.304 6 I HA 0.336 nan 4.170 nan 0.000 0.291 6 I C -0.598 175.636 176.117 0.195 0.000 1.018 6 I CA -1.942 59.480 61.300 0.204 0.000 1.260 6 I CB -0.583 37.556 38.000 0.231 0.000 1.390 6 I HN 0.528 8.931 8.210 0.322 0.000 0.475 7 K N 8.006 128.525 120.400 0.199 0.000 2.138 7 K HA 0.219 nan 4.320 nan 0.000 0.251 7 K C -0.521 176.151 176.600 0.119 0.000 1.015 7 K CA -2.366 54.017 56.287 0.160 0.000 0.917 7 K CB -1.187 31.435 32.500 0.202 0.000 1.021 7 K HN 0.275 9.042 8.250 0.230 -0.379 0.485 8 P HA -0.158 nan 4.420 nan 0.000 0.217 8 P C 1.211 178.548 177.300 0.062 0.000 1.148 8 P CA 2.739 65.880 63.100 0.067 0.000 0.828 8 P CB 0.075 31.805 31.700 0.049 0.000 0.783 9 S N -5.005 110.737 115.700 0.069 0.000 2.561 9 S HA -0.112 nan 4.470 nan 0.000 0.225 9 S C 0.841 175.475 174.600 0.056 0.000 0.977 9 S CA 1.885 60.120 58.200 0.058 0.000 0.926 9 S CB -0.886 62.353 63.200 0.065 0.000 0.769 9 S HN 0.013 8.348 8.310 0.082 0.024 0.533 10 Q N -0.086 119.757 119.800 0.073 0.000 2.172 10 Q HA 0.205 nan 4.340 nan 0.000 0.217 10 Q C -0.170 175.873 176.000 0.072 0.000 0.832 10 Q CA -0.627 55.214 55.803 0.064 0.000 1.010 10 Q CB 0.463 29.244 28.738 0.072 0.000 1.133 10 Q HN -0.400 7.734 8.270 0.089 0.189 0.489 11 A N -0.975 121.883 122.820 0.064 0.000 2.239 11 A HA -0.086 nan 4.320 nan 0.000 0.209 11 A C -0.299 177.305 177.584 0.033 0.000 1.171 11 A CA 1.225 53.301 52.037 0.065 0.000 0.768 11 A CB 0.158 19.189 19.000 0.052 0.000 0.790 11 A HN -0.572 7.539 8.150 0.055 0.071 0.478 12 Q N -2.919 116.885 119.800 0.007 0.000 2.359 12 Q HA 0.257 nan 4.340 nan 0.000 0.275 12 Q C -1.671 174.336 176.000 0.012 0.000 1.082 12 Q CA -1.133 54.627 55.803 -0.073 0.000 0.849 12 Q CB 3.385 32.045 28.738 -0.131 0.000 1.377 12 Q HN -0.362 7.845 8.270 0.020 0.075 0.452 13 F N -3.689 116.259 119.950 -0.004 0.000 2.541 13 F HA 0.798 nan 4.527 nan 0.000 0.331 13 F C -0.635 175.161 175.800 -0.007 0.000 1.057 13 F CA -3.041 54.955 58.000 -0.007 0.000 0.975 13 F CB 1.833 40.823 39.000 -0.017 0.000 1.246 13 F HN -0.094 7.871 8.300 -0.560 0.000 0.484 14 T N -3.154 111.584 114.554 0.306 0.000 2.942 14 T HA 0.323 nan 4.350 nan 0.000 0.289 14 T C -1.411 173.455 174.700 0.277 0.000 1.044 14 T CA -1.507 60.723 62.100 0.217 0.000 1.023 14 T CB 2.515 71.441 68.868 0.098 0.000 1.123 14 T HN 0.484 8.888 8.240 0.273 0.000 0.512 15 T N 2.440 117.109 114.554 0.192 0.000 2.848 15 T HA 0.686 nan 4.350 nan 0.000 0.285 15 T C -1.151 173.592 174.700 0.072 0.000 0.995 15 T CA -0.699 61.481 62.100 0.133 0.000 0.970 15 T CB 0.991 69.947 68.868 0.147 0.000 0.976 15 T HN 0.079 8.405 8.240 0.143 0.000 0.441 16 R N 5.106 125.644 120.500 0.062 0.000 2.732 16 R HA 0.553 nan 4.340 nan 0.000 0.278 16 R C -1.414 174.896 176.300 0.017 0.000 0.976 16 R CA -2.107 54.023 56.100 0.051 0.000 0.963 16 R CB 2.554 32.905 30.300 0.085 0.000 1.150 16 R HN 0.769 9.081 8.270 0.069 0.000 0.478 17 S N 0.435 116.084 115.700 -0.086 0.000 2.651 17 S HA 0.733 nan 4.470 nan 0.000 0.279 17 S C -1.134 173.148 174.600 -0.530 0.000 1.148 17 S CA -0.849 57.149 58.200 -0.337 0.000 0.837 17 S CB 2.771 65.837 63.200 -0.223 0.000 1.138 17 S HN 0.064 8.341 8.310 -0.054 0.000 0.478 18 G N -0.316 107.891 108.800 -0.987 0.000 2.325 18 G HA2 0.021 nan 3.960 nan 0.000 0.295 18 G HA3 0.021 nan 3.960 nan 0.000 0.295 18 G C -3.504 171.047 174.900 -0.581 0.000 1.274 18 G CA 0.909 45.601 45.100 -0.679 0.000 0.857 18 G HN -0.297 7.315 8.290 -1.128 0.000 0.499 19 V N 0.230 120.084 119.914 -0.100 0.000 2.531 19 V HA 0.491 nan 4.120 nan 0.000 0.301 19 V C -0.266 175.952 176.094 0.208 0.000 1.034 19 V CA -1.410 60.925 62.300 0.058 0.000 0.865 19 V CB 2.414 34.242 31.823 0.008 0.000 0.995 19 V HN 0.032 8.219 8.190 -0.005 0.000 0.424 20 S N 7.314 123.151 115.700 0.228 0.000 2.587 20 S HA 0.057 nan 4.470 nan 0.000 0.260 20 S C 1.468 176.112 174.600 0.074 0.000 1.353 20 S CA 0.170 58.453 58.200 0.139 0.000 0.995 20 S CB 1.141 64.397 63.200 0.093 0.000 0.912 20 S HN 0.601 9.051 8.310 0.234 0.000 0.568 21 R N 1.843 122.369 120.500 0.043 0.000 2.133 21 R HA -0.160 nan 4.340 nan 0.000 0.247 21 R C 0.968 177.281 176.300 0.022 0.000 1.151 21 R CA 2.420 58.536 56.100 0.026 0.000 0.971 21 R CB -0.920 29.387 30.300 0.012 0.000 0.866 21 R HN 0.719 9.007 8.270 0.031 0.000 0.447 22 Q N -2.267 117.546 119.800 0.022 0.000 2.206 22 Q HA 0.116 nan 4.340 nan 0.000 0.265 22 Q C 0.372 176.384 176.000 0.019 0.000 0.866 22 Q CA -1.167 54.646 55.803 0.017 0.000 1.073 22 Q CB -0.092 28.653 28.738 0.011 0.000 1.165 22 Q HN -0.365 7.899 8.270 0.025 0.020 0.465 23 G N -0.215 108.601 108.800 0.027 0.000 2.254 23 G HA2 -0.455 nan 3.960 nan 0.000 0.225 23 G HA3 -0.455 nan 3.960 nan 0.000 0.225 23 G C -0.464 174.453 174.900 0.028 0.000 1.003 23 G CA -0.480 44.634 45.100 0.023 0.000 0.622 23 G HN -0.117 8.133 8.290 0.034 0.061 0.507 24 K N 3.679 124.104 120.400 0.040 0.000 2.368 24 K HA 0.317 nan 4.320 nan 0.000 0.282 24 K C -2.128 174.512 176.600 0.067 0.000 1.035 24 K CA -2.211 54.104 56.287 0.046 0.000 0.973 24 K CB 0.580 33.110 32.500 0.050 0.000 0.957 24 K HN -0.478 7.797 8.250 0.042 0.000 0.474 25 P HA 0.138 nan 4.420 nan 0.000 0.271 25 P C -1.652 175.686 177.300 0.062 0.000 1.218 25 P CA 0.442 63.536 63.100 -0.010 0.000 0.780 25 P CB 0.133 31.807 31.700 -0.043 0.000 0.901 26 Y N 0.388 120.680 120.300 -0.013 0.000 2.581 26 Y HA 0.396 nan 4.550 nan 0.000 0.345 26 Y C -2.292 173.597 175.900 -0.019 0.000 1.036 26 Y CA -2.221 55.868 58.100 -0.019 0.000 1.042 26 Y CB 2.638 41.086 38.460 -0.020 0.000 1.289 26 Y HN 0.473 8.537 8.280 -0.359 0.000 0.471 27 S N 0.445 116.239 115.700 0.155 0.000 2.575 27 S HA 0.722 nan 4.470 nan 0.000 0.278 27 S C -1.729 172.951 174.600 0.133 0.000 1.139 27 S CA -0.546 57.701 58.200 0.079 0.000 0.954 27 S CB 1.993 65.194 63.200 0.002 0.000 1.054 27 S HN 0.077 8.505 8.310 0.198 0.000 0.483 28 L N 4.493 125.792 121.223 0.126 0.000 2.356 28 L HA 0.352 nan 4.340 nan 0.000 0.277 28 L C -1.772 175.085 176.870 -0.021 0.000 0.996 28 L CA -0.966 53.904 54.840 0.050 0.000 0.822 28 L CB 2.890 44.999 42.059 0.082 0.000 1.256 28 L HN 0.859 9.167 8.230 0.130 0.000 0.413 29 N N 4.267 122.887 118.700 -0.134 0.000 2.438 29 N HA 0.349 nan 4.740 nan 0.000 0.282 29 N C -1.581 173.857 175.510 -0.120 0.000 1.037 29 N CA 0.014 52.926 53.050 -0.231 0.000 0.942 29 N CB 1.492 39.548 38.487 -0.718 0.000 1.136 29 N HN 0.504 8.790 8.380 -0.158 0.000 0.481 30 E N 2.798 123.003 120.200 0.008 0.000 2.222 30 E HA 0.607 nan 4.350 nan 0.000 0.267 30 E C -2.428 174.228 176.600 0.094 0.000 0.884 30 E CA -1.261 55.159 56.400 0.034 0.000 0.764 30 E CB 3.893 33.615 29.700 0.036 0.000 1.169 30 E HN 0.694 9.104 8.360 0.084 0.000 0.413 31 Q N 3.396 123.239 119.800 0.071 0.000 2.397 31 Q HA 0.661 nan 4.340 nan 0.000 0.275 31 Q C -2.103 173.915 176.000 0.031 0.000 1.090 31 Q CA -1.299 54.557 55.803 0.089 0.000 0.809 31 Q CB 4.108 32.927 28.738 0.135 0.000 1.362 31 Q HN 0.679 8.974 8.270 0.041 0.000 0.431 32 L N 2.411 123.638 121.223 0.006 0.000 2.375 32 L HA 0.719 nan 4.340 nan 0.000 0.268 32 L C -0.776 176.048 176.870 -0.077 0.000 1.058 32 L CA -0.960 53.844 54.840 -0.059 0.000 0.803 32 L CB 1.985 43.988 42.059 -0.094 0.000 1.212 32 L HN 0.372 8.617 8.230 0.025 0.000 0.451 33 C N -2.591 116.620 119.300 -0.148 0.000 3.332 33 C HA 0.653 nan 4.460 nan 0.000 0.329 33 C C -2.346 172.503 174.990 -0.235 0.000 1.434 33 C CA -2.363 56.586 59.018 -0.116 0.000 1.314 33 C CB 2.961 30.667 27.740 -0.058 0.000 1.664 33 C HN 0.301 8.423 8.230 -0.180 0.000 0.457 34 Y N -1.865 118.451 120.300 0.027 0.000 2.352 34 Y HA 0.749 nan 4.550 nan 0.000 0.339 34 Y C -1.200 174.720 175.900 0.033 0.000 0.992 34 Y CA -1.258 56.862 58.100 0.034 0.000 1.100 34 Y CB 2.840 41.327 38.460 0.045 0.000 1.192 34 Y HN 0.270 8.666 8.280 0.194 0.000 0.458 35 I N 2.715 123.398 120.570 0.188 0.000 2.465 35 I HA 0.314 nan 4.170 nan 0.000 0.291 35 I C -1.905 174.285 176.117 0.121 0.000 1.014 35 I CA -1.399 59.973 61.300 0.121 0.000 1.093 35 I CB 3.522 41.563 38.000 0.068 0.000 1.267 35 I HN 0.560 8.887 8.210 0.194 0.000 0.431 36 D N 7.213 127.670 120.400 0.095 0.000 2.336 36 D HA 0.125 nan 4.640 nan 0.000 0.249 36 D C -0.541 175.793 176.300 0.057 0.000 1.213 36 D CA -0.333 53.711 54.000 0.073 0.000 0.870 36 D CB 0.307 41.139 40.800 0.053 0.000 1.076 36 D HN -0.096 8.327 8.370 0.088 0.000 0.483 37 L N 4.514 125.771 121.223 0.056 0.000 2.872 37 L HA 0.181 nan 4.340 nan 0.000 0.245 37 L C 0.710 177.597 176.870 0.028 0.000 1.211 37 L CA -0.653 54.213 54.840 0.043 0.000 1.013 37 L CB -0.238 41.849 42.059 0.047 0.000 1.326 37 L HN 0.112 8.381 8.230 0.066 0.000 0.525 38 G N -1.039 107.772 108.800 0.019 0.000 2.143 38 G HA2 -0.447 nan 3.960 nan 0.000 0.249 38 G HA3 -0.447 nan 3.960 nan 0.000 0.249 38 G C -0.546 174.349 174.900 -0.008 0.000 0.981 38 G CA 0.366 45.467 45.100 0.002 0.000 0.665 38 G HN 0.009 8.518 8.290 0.024 -0.205 0.528 39 N N -0.581 118.120 118.700 0.000 0.000 2.431 39 N HA 0.059 nan 4.740 nan 0.000 0.289 39 N C 0.030 175.505 175.510 -0.059 0.000 1.277 39 N CA -0.525 52.520 53.050 -0.009 0.000 0.972 39 N CB 0.985 39.487 38.487 0.025 0.000 1.143 39 N HN -0.290 8.054 8.380 0.017 0.046 0.578 40 E N -1.394 118.752 120.200 -0.091 0.000 2.150 40 E HA -0.132 nan 4.350 nan 0.000 0.193 40 E C -1.014 175.265 176.600 -0.535 0.000 0.985 40 E CA 2.021 58.257 56.400 -0.273 0.000 0.814 40 E CB 0.201 29.761 29.700 -0.233 0.000 0.752 40 E HN 0.383 8.720 8.360 -0.039 0.000 0.466 41 Y N -2.759 117.546 120.300 0.007 0.000 2.545 41 Y HA 0.229 nan 4.550 nan 0.000 0.348 41 Y C -2.444 173.469 175.900 0.023 0.000 1.002 41 Y CA -3.350 54.749 58.100 -0.002 0.000 1.039 41 Y CB 0.719 39.173 38.460 -0.011 0.000 1.271 41 Y HN -0.734 7.575 8.280 0.049 0.000 0.467 42 P HA -0.042 nan 4.420 nan 0.000 0.267 42 P C -1.523 175.946 177.300 0.282 0.000 1.201 42 P CA -0.093 63.118 63.100 0.185 0.000 0.775 42 P CB 0.175 31.966 31.700 0.151 0.000 0.854 43 V N -2.178 117.889 119.914 0.254 0.000 2.732 43 V HA 0.391 nan 4.120 nan 0.000 0.310 43 V C -0.781 175.407 176.094 0.156 0.000 1.053 43 V CA -2.619 59.812 62.300 0.218 0.000 0.957 43 V CB 2.135 34.028 31.823 0.117 0.000 1.018 43 V HN 0.415 8.723 8.190 0.198 0.000 0.452 44 L N 2.843 124.075 121.223 0.016 0.000 2.367 44 L HA 0.428 nan 4.340 nan 0.000 0.275 44 L C -0.513 176.280 176.870 -0.128 0.000 1.129 44 L CA 0.673 55.366 54.840 -0.246 0.000 0.839 44 L CB 0.267 42.179 42.059 -0.246 0.000 1.133 44 L HN 0.066 8.343 8.230 0.078 0.000 0.453 45 V N 8.138 127.963 119.914 -0.147 0.000 2.638 45 V HA 0.304 nan 4.120 nan 0.000 0.306 45 V C -1.517 174.527 176.094 -0.083 0.000 1.052 45 V CA -1.174 61.078 62.300 -0.081 0.000 0.885 45 V CB 3.603 35.397 31.823 -0.049 0.000 0.999 45 V HN 0.578 8.630 8.190 -0.230 0.000 0.424 46 K N 5.102 125.469 120.400 -0.055 0.000 2.201 46 K HA 0.560 nan 4.320 nan 0.000 0.278 46 K C -0.752 175.828 176.600 -0.033 0.000 1.027 46 K CA -0.304 55.959 56.287 -0.040 0.000 0.909 46 K CB 0.709 33.194 32.500 -0.025 0.000 1.062 46 K HN 0.174 8.397 8.250 -0.045 0.000 0.465 47 I N 5.575 126.131 120.570 -0.023 0.000 2.412 47 I HA 0.149 nan 4.170 nan 0.000 0.296 47 I C -1.107 175.006 176.117 -0.007 0.000 0.987 47 I CA -0.826 60.465 61.300 -0.015 0.000 1.180 47 I CB 3.227 41.230 38.000 0.004 0.000 1.340 47 I HN 0.863 9.063 8.210 -0.016 0.000 0.455 48 T N 7.730 122.272 114.554 -0.020 0.000 2.758 48 T HA 0.494 nan 4.350 nan 0.000 0.285 48 T C -0.501 174.172 174.700 -0.045 0.000 0.981 48 T CA -0.573 61.506 62.100 -0.034 0.000 0.965 48 T CB 0.256 69.100 68.868 -0.040 0.000 0.927 48 T HN 0.294 8.518 8.240 -0.026 0.000 0.448 49 L N 5.396 126.569 121.223 -0.083 0.000 2.453 49 L HA 0.110 nan 4.340 nan 0.000 0.261 49 L C -0.055 176.743 176.870 -0.121 0.000 1.179 49 L CA -0.092 54.677 54.840 -0.118 0.000 0.813 49 L CB 0.569 42.490 42.059 -0.230 0.000 1.110 49 L HN 0.621 8.789 8.230 -0.104 0.000 0.466 50 D N 0.971 121.302 120.400 -0.115 0.000 2.329 50 D HA -0.002 nan 4.640 nan 0.000 0.246 50 D C -0.496 175.732 176.300 -0.119 0.000 1.111 50 D CA -0.268 53.674 54.000 -0.097 0.000 0.941 50 D CB 1.258 42.014 40.800 -0.073 0.000 1.169 50 D HN -0.233 8.268 8.370 -0.119 -0.202 0.441 51 E N 0.141 120.287 120.200 -0.090 0.000 2.502 51 E HA -0.346 nan 4.350 nan 0.000 0.261 51 E C 0.930 177.476 176.600 -0.090 0.000 0.974 51 E CA 1.756 58.104 56.400 -0.087 0.000 0.936 51 E CB 0.258 29.925 29.700 -0.055 0.000 0.926 51 E HN 0.215 8.532 8.360 -0.072 0.000 0.459 52 G N 4.635 113.377 108.800 -0.097 0.000 2.155 52 G HA2 -0.531 nan 3.960 nan 0.000 0.257 52 G HA3 -0.531 nan 3.960 nan 0.000 0.257 52 G C -0.549 174.292 174.900 -0.099 0.000 0.983 52 G CA 0.095 45.147 45.100 -0.081 0.000 0.676 52 G HN 0.570 8.795 8.290 -0.108 0.000 0.528 53 Q N 0.395 120.105 119.800 -0.150 0.000 2.257 53 Q HA 0.270 nan 4.340 nan 0.000 0.255 53 Q C -1.726 174.153 176.000 -0.201 0.000 0.920 53 Q CA -2.937 52.759 55.803 -0.179 0.000 0.927 53 Q CB 1.361 29.967 28.738 -0.220 0.000 1.229 53 Q HN -0.461 7.652 8.270 -0.172 0.053 0.433 54 P HA 0.029 nan 4.420 nan 0.000 0.271 54 P C -1.975 175.255 177.300 -0.116 0.000 1.233 54 P CA -0.200 62.877 63.100 -0.040 0.000 0.789 54 P CB 0.824 32.520 31.700 -0.007 0.000 0.951 55 A N -0.933 121.956 122.820 0.116 0.000 2.498 55 A HA -0.103 nan 4.320 nan 0.000 0.239 55 A C -0.044 177.515 177.584 -0.042 0.000 1.068 55 A CA 0.152 52.246 52.037 0.094 0.000 0.766 55 A CB 0.331 19.482 19.000 0.252 0.000 1.003 55 A HN -0.053 8.281 8.150 0.307 0.000 0.497 56 Y N 0.689 120.993 120.300 0.008 0.000 2.610 56 Y HA -0.315 nan 4.550 nan 0.000 0.332 56 Y C 0.188 176.139 175.900 0.085 0.000 1.201 56 Y CA 1.308 59.395 58.100 -0.023 0.000 1.465 56 Y CB 0.477 38.757 38.460 -0.299 0.000 1.283 56 Y HN -0.349 8.130 8.280 -0.070 -0.241 0.563 57 A N 5.330 128.345 122.820 0.325 0.000 2.366 57 A HA 0.285 nan 4.320 nan 0.000 0.249 57 A C -2.290 175.476 177.584 0.304 0.000 1.084 57 A CA -1.631 50.557 52.037 0.252 0.000 0.794 57 A CB -0.682 18.436 19.000 0.197 0.000 1.034 57 A HN 0.493 8.860 8.150 0.361 0.000 0.491 58 P HA -0.047 nan 4.420 nan 0.000 0.264 58 P C -1.090 176.304 177.300 0.156 0.000 1.183 58 P CA 1.007 64.217 63.100 0.183 0.000 0.763 58 P CB -0.057 31.710 31.700 0.112 0.000 0.807 59 G N 0.935 109.822 108.800 0.145 0.000 2.362 59 G HA2 -0.125 nan 3.960 nan 0.000 0.288 59 G HA3 -0.125 nan 3.960 nan 0.000 0.288 59 G C -3.142 171.718 174.900 -0.068 0.000 1.305 59 G CA -0.376 44.709 45.100 -0.025 0.000 0.910 59 G HN -0.060 8.351 8.290 0.200 0.000 0.518 60 L N -0.041 121.039 121.223 -0.238 0.000 2.309 60 L HA 0.781 nan 4.340 nan 0.000 0.282 60 L C -0.981 175.651 176.870 -0.397 0.000 1.036 60 L CA -0.281 54.460 54.840 -0.165 0.000 0.806 60 L CB 1.216 43.223 42.059 -0.086 0.000 1.220 60 L HN 0.067 8.144 8.230 -0.255 0.000 0.429 61 Y N 0.705 120.993 120.300 -0.019 0.000 2.588 61 Y HA 0.628 nan 4.550 nan 0.000 0.343 61 Y C -1.780 174.104 175.900 -0.026 0.000 1.065 61 Y CA -1.226 56.849 58.100 -0.042 0.000 1.038 61 Y CB 4.428 42.811 38.460 -0.128 0.000 1.297 61 Y HN 0.729 9.087 8.280 0.129 0.000 0.467 62 T N -0.098 114.552 114.554 0.160 0.000 2.888 62 T HA 0.631 nan 4.350 nan 0.000 0.288 62 T C -1.866 172.894 174.700 0.100 0.000 1.063 62 T CA -2.437 59.728 62.100 0.108 0.000 1.010 62 T CB 3.007 71.929 68.868 0.090 0.000 1.214 62 T HN 0.491 8.840 8.240 0.183 0.000 0.533 63 V N 2.492 122.463 119.914 0.095 0.000 2.432 63 V HA 0.329 nan 4.120 nan 0.000 0.275 63 V C -0.495 175.687 176.094 0.147 0.000 1.043 63 V CA -0.669 61.681 62.300 0.083 0.000 0.925 63 V CB -0.044 31.825 31.823 0.077 0.000 0.985 63 V HN 0.379 8.631 8.190 0.102 0.000 0.466 64 H N 6.927 126.015 119.070 0.031 0.000 2.629 64 H HA 0.093 nan 4.556 nan 0.000 0.357 64 H C 1.349 176.738 175.328 0.103 0.000 1.121 64 H CA -0.067 56.018 56.048 0.063 0.000 1.406 64 H CB 3.173 32.960 29.762 0.041 0.000 1.456 64 H HN 0.367 8.639 8.280 0.164 0.106 0.579 65 L N 4.920 125.914 121.223 -0.383 0.000 2.129 65 L HA -0.282 nan 4.340 nan 0.000 0.212 65 L C 1.624 178.510 176.870 0.028 0.000 1.087 65 L CA 2.512 57.306 54.840 -0.076 0.000 0.757 65 L CB -0.079 41.858 42.059 -0.203 0.000 0.896 65 L HN 0.648 8.409 8.230 -0.782 0.000 0.434 66 S N -1.776 113.891 115.700 -0.054 0.000 2.537 66 S HA -0.293 nan 4.470 nan 0.000 0.240 66 S C 2.160 176.763 174.600 0.004 0.000 0.981 66 S CA 2.041 60.296 58.200 0.091 0.000 0.948 66 S CB -0.578 62.771 63.200 0.248 0.000 0.759 66 S HN -0.458 7.656 8.310 -0.292 0.020 0.531 67 S N 3.212 118.821 115.700 -0.151 0.000 2.474 67 S HA -0.200 nan 4.470 nan 0.000 0.235 67 S C -0.439 173.855 174.600 -0.509 0.000 0.997 67 S CA 2.674 60.620 58.200 -0.423 0.000 0.949 67 S CB 0.346 63.090 63.200 -0.760 0.000 0.766 67 S HN -0.409 7.655 8.310 -0.120 0.174 0.517 68 F N -0.415 119.537 119.950 0.002 0.000 2.507 68 F HA 0.485 nan 4.527 nan 0.000 0.327 68 F C -0.966 174.833 175.800 -0.001 0.000 1.068 68 F CA -1.299 56.700 58.000 -0.001 0.000 0.965 68 F CB 2.476 41.470 39.000 -0.010 0.000 1.192 68 F HN -0.667 7.605 8.300 0.043 0.054 0.476 69 K N -1.810 118.703 120.400 0.188 0.000 2.536 69 K HA 0.437 nan 4.320 nan 0.000 0.269 69 K C -2.149 174.504 176.600 0.088 0.000 0.965 69 K CA -1.375 54.974 56.287 0.102 0.000 0.860 69 K CB 3.431 35.964 32.500 0.055 0.000 1.423 69 K HN 0.588 8.970 8.250 0.221 0.000 0.438 70 V N 1.624 121.571 119.914 0.054 0.000 2.461 70 V HA 0.375 nan 4.120 nan 0.000 0.275 70 V C 0.270 176.384 176.094 0.033 0.000 1.047 70 V CA -0.310 62.017 62.300 0.044 0.000 0.955 70 V CB -0.729 31.111 31.823 0.027 0.000 0.988 70 V HN 0.322 8.539 8.190 0.044 0.000 0.471 71 G N 5.619 114.446 108.800 0.046 0.000 2.588 71 G HA2 0.403 nan 3.960 nan 0.000 0.281 71 G HA3 0.403 nan 3.960 nan 0.000 0.281 71 G C 0.367 175.251 174.900 -0.028 0.000 1.236 71 G CA -0.890 44.227 45.100 0.029 0.000 0.969 71 G HN 0.267 8.596 8.290 0.065 0.000 0.504 72 Q N -0.597 119.121 119.800 -0.135 0.000 2.437 72 Q HA -0.207 nan 4.340 nan 0.000 0.210 72 Q C 0.681 176.430 176.000 -0.418 0.000 0.972 72 Q CA 2.576 58.195 55.803 -0.307 0.000 0.903 72 Q CB -0.249 28.219 28.738 -0.450 0.000 0.967 72 Q HN 0.672 8.872 8.270 -0.116 0.000 0.486 73 F N -1.338 118.615 119.950 0.004 0.000 2.641 73 F HA 0.231 nan 4.527 nan 0.000 0.302 73 F C 0.233 176.034 175.800 0.003 0.000 1.098 73 F CA -0.697 57.305 58.000 0.003 0.000 1.318 73 F CB -0.373 38.629 39.000 0.003 0.000 1.035 73 F HN -0.496 7.804 8.300 0.056 0.034 0.551 74 G N -0.777 108.090 108.800 0.112 0.000 2.179 74 G HA2 -0.392 nan 3.960 nan 0.000 0.260 74 G HA3 -0.392 nan 3.960 nan 0.000 0.260 74 G C -0.768 174.176 174.900 0.073 0.000 0.977 74 G CA 0.036 45.180 45.100 0.073 0.000 0.641 74 G HN -0.317 7.839 8.290 0.060 0.170 0.533 75 S N -0.635 115.125 115.700 0.100 0.000 2.690 75 S HA 0.254 nan 4.470 nan 0.000 0.291 75 S C -1.012 173.630 174.600 0.069 0.000 1.138 75 S CA -1.511 56.733 58.200 0.074 0.000 1.013 75 S CB 1.729 64.976 63.200 0.078 0.000 1.053 75 S HN -0.383 7.958 8.310 0.147 0.058 0.539 76 L N 1.320 122.573 121.223 0.051 0.000 2.397 76 L HA 0.417 nan 4.340 nan 0.000 0.271 76 L C -1.114 175.818 176.870 0.102 0.000 1.148 76 L CA 0.292 55.170 54.840 0.064 0.000 0.825 76 L CB 0.735 42.803 42.059 0.015 0.000 1.117 76 L HN 0.209 8.459 8.230 0.033 0.000 0.456 77 M N 5.040 124.724 119.600 0.139 0.000 2.631 77 M HA 0.263 nan 4.480 nan 0.000 0.288 77 M C -1.653 174.757 176.300 0.183 0.000 1.260 77 M CA -0.975 54.408 55.300 0.139 0.000 0.842 77 M CB 4.737 37.394 32.600 0.096 0.000 1.743 77 M HN 0.614 8.992 8.290 0.146 0.000 0.461 78 I N 0.567 121.206 120.570 0.116 0.000 2.395 78 I HA -0.015 nan 4.170 nan 0.000 0.289 78 I C -0.856 175.244 176.117 -0.029 0.000 1.023 78 I CA 0.605 61.905 61.300 -0.001 0.000 1.350 78 I CB 0.809 38.779 38.000 -0.050 0.000 1.409 78 I HN 0.051 8.324 8.210 0.105 0.000 0.507 79 D N 9.012 129.370 120.400 -0.070 0.000 2.278 79 D HA 0.006 nan 4.640 nan 0.000 0.228 79 D C -0.545 175.713 176.300 -0.071 0.000 1.020 79 D CA 1.266 55.235 54.000 -0.051 0.000 0.922 79 D CB 1.402 42.177 40.800 -0.041 0.000 1.051 79 D HN 0.674 8.872 8.370 -0.113 0.104 0.452 80 R N -2.394 118.046 120.500 -0.099 0.000 2.651 80 R HA 0.178 nan 4.340 nan 0.000 0.278 80 R C -1.883 174.340 176.300 -0.128 0.000 1.010 80 R CA -1.573 54.473 56.100 -0.089 0.000 0.896 80 R CB 2.755 33.018 30.300 -0.061 0.000 1.211 80 R HN -0.519 7.680 8.270 -0.118 0.000 0.456 81 L N 2.997 124.149 121.223 -0.119 0.000 2.456 81 L HA -0.041 nan 4.340 nan 0.000 0.277 81 L C -0.701 176.118 176.870 -0.085 0.000 1.124 81 L CA -0.006 54.748 54.840 -0.143 0.000 0.880 81 L CB -0.067 41.921 42.059 -0.118 0.000 1.192 81 L HN 0.252 8.427 8.230 -0.092 0.000 0.463 82 R N 6.213 126.668 120.500 -0.075 0.000 2.338 82 R HA 0.400 nan 4.340 nan 0.000 0.317 82 R C -1.282 175.019 176.300 0.002 0.000 0.968 82 R CA -1.387 54.722 56.100 0.015 0.000 0.849 82 R CB 1.750 32.078 30.300 0.046 0.000 1.128 82 R HN 0.555 8.748 8.270 -0.129 0.000 0.448 83 L N 2.635 123.828 121.223 -0.050 0.000 2.334 83 L HA 0.929 nan 4.340 nan 0.000 0.272 83 L C -0.988 175.906 176.870 0.040 0.000 1.020 83 L CA -1.288 53.454 54.840 -0.163 0.000 0.812 83 L CB 1.929 43.533 42.059 -0.758 0.000 1.264 83 L HN 0.099 8.378 8.230 0.081 0.000 0.439 84 V N -4.310 115.694 119.914 0.149 0.000 2.876 84 V HA 0.637 nan 4.120 nan 0.000 0.312 84 V C -2.483 173.780 176.094 0.282 0.000 1.085 84 V CA -4.068 58.361 62.300 0.215 0.000 0.945 84 V CB 2.198 34.108 31.823 0.146 0.000 1.017 84 V HN 0.676 8.951 8.190 0.141 0.000 0.428 85 P HA 0.118 nan 4.420 nan 0.000 0.268 85 P C -1.300 175.978 177.300 -0.036 0.000 1.204 85 P CA -0.261 62.815 63.100 -0.039 0.000 0.768 85 P CB -0.047 31.620 31.700 -0.056 0.000 0.842 86 A N 0.000 122.753 122.820 -0.111 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 86 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 86 A HN 0.000 8.000 8.150 -0.249 0.000 0.486