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 1vqy_1_B DATA FIRST_RESID -9 DATA SEQUENCE SDKIHHHHHH XIVEERIYRI RGGKXQEYLK LVREEGIAIQ APILGNLIGY DATA SEQUENCE FVTDIGPLSQ VIHXWGYASL DDRAERRGKL AEDQRWQAFI PRLSVLIESS DATA SEQUENCE ENRILLPTDF SPLR 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.607 174.600 0.012 0.000 1.055 -9 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -9 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -8 D N 1.521 121.927 120.400 0.010 0.000 2.390 -8 D HA 0.383 5.023 4.640 -0.000 0.000 0.236 -8 D C -0.192 176.108 176.300 -0.000 0.000 1.189 -8 D CA 0.267 54.275 54.000 0.013 0.000 0.887 -8 D CB 0.311 41.116 40.800 0.009 0.000 1.198 -8 D HN 0.284 nan 8.370 nan 0.000 0.444 -7 K N 0.641 121.043 120.400 0.004 0.000 2.295 -7 K HA 0.623 4.943 4.320 -0.000 0.000 0.239 -7 K C -0.217 176.331 176.600 -0.086 0.000 0.991 -7 K CA -0.780 55.472 56.287 -0.057 0.000 0.845 -7 K CB 2.038 34.518 32.500 -0.033 0.000 1.197 -7 K HN 0.353 nan 8.250 nan 0.000 0.441 -6 I N 2.186 122.614 120.570 -0.238 0.000 2.534 -6 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 -6 I C -0.591 175.281 176.117 -0.408 0.000 1.077 -6 I CA -0.617 60.554 61.300 -0.216 0.000 1.051 -6 I CB 1.801 39.738 38.000 -0.105 0.000 1.234 -6 I HN 0.380 nan 8.210 nan 0.000 0.425 -5 H N 5.067 124.026 119.070 -0.185 0.000 2.572 -5 H HA 0.466 5.022 4.556 -0.000 0.000 0.359 -5 H C -0.334 174.771 175.328 -0.373 0.000 1.134 -5 H CA -0.623 55.342 56.048 -0.139 0.000 1.187 -5 H CB 2.713 32.450 29.762 -0.042 0.000 1.597 -5 H HN 0.634 nan 8.280 nan 0.000 0.524 -4 H N 0.968 120.046 119.070 0.013 0.000 2.926 -4 H HA 0.094 4.650 4.556 -0.000 0.000 0.249 -4 H C -0.077 174.992 175.328 -0.431 0.000 0.963 -4 H CA 0.284 56.193 56.048 -0.231 0.000 1.158 -4 H CB 1.513 31.072 29.762 -0.339 0.000 1.445 -4 H HN 0.617 nan 8.280 nan 0.000 0.452 -3 H N -0.531 118.676 119.070 0.227 0.000 2.768 -3 H HA 0.208 4.764 4.556 -0.000 0.000 0.371 -3 H C -0.252 175.201 175.328 0.207 0.000 1.151 -3 H CA -0.675 55.484 56.048 0.185 0.000 1.165 -3 H CB 1.911 31.761 29.762 0.146 0.000 1.722 -3 H HN 0.152 nan 8.280 nan 0.000 0.543 -2 H N 2.937 122.143 119.070 0.227 0.000 2.732 -2 H HA 0.054 4.610 4.556 -0.000 0.000 0.351 -2 H C -0.635 174.828 175.328 0.225 0.000 1.090 -2 H CA -0.025 56.126 56.048 0.171 0.000 1.431 -2 H CB 0.627 30.439 29.762 0.084 0.000 1.447 -2 H HN 0.833 nan 8.280 nan 0.000 0.582 -1 H N 1.781 120.530 119.070 -0.534 0.000 2.589 -1 H HA 0.284 4.840 4.556 -0.000 0.000 0.351 -1 H C -0.504 174.408 175.328 -0.694 0.000 1.074 -1 H CA -0.187 55.617 56.048 -0.407 0.000 1.203 -1 H CB -0.300 29.379 29.762 -0.137 0.000 1.558 -1 H HN 0.891 nan 8.280 nan 0.000 0.522 3 V N 2.420 122.389 119.914 0.092 0.000 2.487 3 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 3 V C -0.408 175.768 176.094 0.136 0.000 1.028 3 V CA -0.368 61.995 62.300 0.105 0.000 0.860 3 V CB 1.582 33.433 31.823 0.047 0.000 0.991 3 V HN 0.893 nan 8.190 nan 0.000 0.427 4 E N 3.827 124.157 120.200 0.217 0.000 2.156 4 E HA 0.381 4.731 4.350 -0.000 0.000 0.279 4 E C -0.620 176.070 176.600 0.150 0.000 0.965 4 E CA -0.474 56.048 56.400 0.203 0.000 0.789 4 E CB 1.303 31.186 29.700 0.303 0.000 1.098 4 E HN 0.768 nan 8.360 nan 0.000 0.397 5 E N 4.761 124.999 120.200 0.063 0.000 2.109 5 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 5 E C -0.940 175.616 176.600 -0.072 0.000 0.954 5 E CA -0.610 55.782 56.400 -0.013 0.000 0.779 5 E CB 0.792 30.482 29.700 -0.017 0.000 1.093 5 E HN 0.420 nan 8.360 nan 0.000 0.401 6 R N 4.203 124.557 120.500 -0.243 0.000 2.460 6 R HA 0.559 4.899 4.340 -0.000 0.000 0.303 6 R C -0.495 175.491 176.300 -0.523 0.000 0.968 6 R CA -0.612 55.257 56.100 -0.386 0.000 0.889 6 R CB 1.411 31.355 30.300 -0.593 0.000 1.123 6 R HN 0.492 nan 8.270 nan 0.000 0.455 7 I N 3.676 124.092 120.570 -0.257 0.000 2.503 7 I HA 0.274 4.444 4.170 -0.000 0.000 0.282 7 I C -1.265 174.924 176.117 0.121 0.000 1.059 7 I CA -0.815 60.416 61.300 -0.115 0.000 1.081 7 I CB 1.029 39.014 38.000 -0.025 0.000 1.210 7 I HN 0.404 nan 8.210 nan 0.000 0.450 8 Y N 4.201 124.519 120.300 0.031 0.000 2.377 8 Y HA 0.521 5.071 4.550 -0.000 0.000 0.339 8 Y C 0.286 176.173 175.900 -0.022 0.000 1.011 8 Y CA -1.587 56.526 58.100 0.022 0.000 1.093 8 Y CB 1.415 39.899 38.460 0.040 0.000 1.201 8 Y HN 0.487 nan 8.280 nan 0.000 0.455 9 R N 3.805 124.390 120.500 0.142 0.000 2.202 9 R HA 0.487 4.827 4.340 -0.000 0.000 0.334 9 R C -1.058 175.256 176.300 0.025 0.000 1.036 9 R CA -0.408 55.727 56.100 0.058 0.000 0.878 9 R CB 0.188 30.514 30.300 0.042 0.000 1.067 9 R HN 0.508 nan 8.270 nan 0.000 0.457 10 I N 4.085 124.647 120.570 -0.013 0.000 2.532 10 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 10 I C 0.888 177.004 176.117 -0.002 0.000 1.014 10 I CA -0.588 60.690 61.300 -0.036 0.000 1.340 10 I CB 1.084 39.024 38.000 -0.099 0.000 1.422 10 I HN 0.650 nan 8.210 nan 0.000 0.528 11 R N 2.621 123.127 120.500 0.010 0.000 2.537 11 R HA 0.229 4.569 4.340 -0.000 0.000 0.280 11 R C 0.551 176.862 176.300 0.019 0.000 1.058 11 R CA -0.171 55.937 56.100 0.014 0.000 1.057 11 R CB 0.242 30.551 30.300 0.015 0.000 0.973 11 R HN 0.878 nan 8.270 nan 0.000 0.438 12 G N 0.530 109.339 108.800 0.016 0.000 2.265 12 G HA2 0.247 4.207 3.960 -0.000 0.000 0.240 12 G HA3 0.247 4.207 3.960 -0.000 0.000 0.240 12 G C 0.988 175.901 174.900 0.022 0.000 1.270 12 G CA 0.313 45.424 45.100 0.018 0.000 0.901 12 G HN 0.814 nan 8.290 nan 0.000 0.507 13 G N 1.156 109.972 108.800 0.026 0.000 2.176 13 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 13 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 13 G C 0.627 175.550 174.900 0.038 0.000 0.979 13 G CA 0.884 46.001 45.100 0.028 0.000 0.641 13 G HN 0.777 nan 8.290 nan 0.000 0.530 17 E N 0.377 120.635 120.200 0.096 0.000 2.046 17 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 17 E C 1.721 178.377 176.600 0.094 0.000 0.982 17 E CA 0.944 57.389 56.400 0.074 0.000 0.800 17 E CB 0.028 29.763 29.700 0.058 0.000 0.756 17 E HN 0.244 nan 8.360 nan 0.000 0.449 18 Y N 1.410 121.734 120.300 0.041 0.000 2.053 18 Y HA -0.285 4.265 4.550 -0.000 0.000 0.277 18 Y C 2.025 177.975 175.900 0.082 0.000 1.159 18 Y CA 1.994 60.136 58.100 0.070 0.000 1.125 18 Y CB -0.361 38.164 38.460 0.107 0.000 0.969 18 Y HN 0.038 nan 8.280 nan 0.000 0.492 19 L N 0.352 121.734 121.223 0.264 0.000 2.079 19 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 19 L C 2.654 179.518 176.870 -0.010 0.000 1.081 19 L CA 2.046 56.961 54.840 0.126 0.000 0.752 19 L CB -0.606 41.541 42.059 0.146 0.000 0.896 19 L HN 0.254 nan 8.230 nan 0.000 0.433 20 K N 0.628 121.036 120.400 0.012 0.000 2.057 20 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 20 K C 2.192 178.789 176.600 -0.005 0.000 1.050 20 K CA 1.115 57.402 56.287 -0.001 0.000 0.935 20 K CB -0.051 32.457 32.500 0.014 0.000 0.715 20 K HN 0.198 nan 8.250 nan 0.000 0.439 21 L N 0.712 121.932 121.223 -0.004 0.000 2.042 21 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 21 L C 2.394 179.350 176.870 0.144 0.000 1.076 21 L CA 1.089 55.982 54.840 0.088 0.000 0.749 21 L CB -0.339 41.719 42.059 -0.002 0.000 0.893 21 L HN 0.062 nan 8.230 nan 0.000 0.432 22 V N -0.566 119.334 119.914 -0.022 0.000 2.283 22 V HA -0.261 3.859 4.120 -0.000 0.000 0.243 22 V C 2.594 178.603 176.094 -0.142 0.000 1.039 22 V CA 1.782 64.031 62.300 -0.086 0.000 1.016 22 V CB -0.651 31.020 31.823 -0.254 0.000 0.650 22 V HN 0.433 nan 8.190 nan 0.000 0.449 23 R N 0.360 120.776 120.500 -0.140 0.000 2.112 23 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 23 R C 2.218 178.466 176.300 -0.087 0.000 1.137 23 R CA 2.452 58.480 56.100 -0.120 0.000 0.944 23 R CB -0.233 30.016 30.300 -0.085 0.000 0.857 23 R HN 0.628 nan 8.270 nan 0.000 0.435 24 E N -1.285 118.883 120.200 -0.055 0.000 2.299 24 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 24 E C 1.294 177.864 176.600 -0.051 0.000 0.998 24 E CA 0.906 57.284 56.400 -0.038 0.000 0.851 24 E CB 0.409 30.104 29.700 -0.010 0.000 0.795 24 E HN 0.520 nan 8.360 nan 0.000 0.492 25 E N -0.895 119.253 120.200 -0.087 0.000 2.940 25 E HA 0.079 4.429 4.350 -0.000 0.000 0.203 25 E C 1.925 178.266 176.600 -0.431 0.000 0.995 25 E CA 0.369 56.658 56.400 -0.184 0.000 1.396 25 E CB 0.034 29.690 29.700 -0.073 0.000 1.310 25 E HN 0.137 nan 8.360 nan 0.000 0.613 26 G N 1.588 109.959 108.800 -0.716 0.000 2.402 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 26 G C 1.502 176.274 174.900 -0.213 0.000 1.162 26 G CA 0.506 45.023 45.100 -0.971 0.000 0.777 26 G HN 0.068 nan 8.290 nan 0.000 0.539 27 I N 1.649 122.148 120.570 -0.118 0.000 2.493 27 I HA 0.083 4.253 4.170 -0.000 0.000 0.254 27 I C 2.906 179.015 176.117 -0.013 0.000 1.160 27 I CA 0.711 62.010 61.300 -0.002 0.000 1.445 27 I CB -0.179 37.783 38.000 -0.064 0.000 1.086 27 I HN 0.183 nan 8.210 nan 0.000 0.433 28 A N -0.087 122.692 122.820 -0.067 0.000 2.015 28 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 28 A C 2.265 179.826 177.584 -0.038 0.000 1.163 28 A CA 1.520 53.527 52.037 -0.050 0.000 0.646 28 A CB -0.654 18.310 19.000 -0.061 0.000 0.806 28 A HN 0.449 nan 8.150 nan 0.000 0.448 29 I N -1.542 119.000 120.570 -0.047 0.000 2.296 29 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 29 I C 2.696 178.773 176.117 -0.066 0.000 1.087 29 I CA 1.239 62.528 61.300 -0.017 0.000 1.393 29 I CB -0.429 37.614 38.000 0.071 0.000 1.093 29 I HN 0.389 nan 8.210 nan 0.000 0.421 30 Q N 1.144 120.890 119.800 -0.090 0.000 2.030 30 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 30 Q C 2.319 178.269 176.000 -0.083 0.000 0.986 30 Q CA 2.338 57.996 55.803 -0.242 0.000 0.843 30 Q CB -0.135 28.539 28.738 -0.106 0.000 0.904 30 Q HN 0.545 nan 8.270 nan 0.000 0.420 31 A N 0.800 123.687 122.820 0.112 0.000 1.873 31 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 31 A C -0.480 177.165 177.584 0.102 0.000 1.186 31 A CA 1.185 53.363 52.037 0.235 0.000 0.616 31 A CB -1.572 17.541 19.000 0.188 0.000 0.823 31 A HN 0.383 nan 8.150 nan 0.000 0.442 32 P HA -0.143 nan 4.420 nan 0.000 0.217 32 P C 1.261 178.557 177.300 -0.006 0.000 1.148 32 P CA 1.028 64.134 63.100 0.009 0.000 0.828 32 P CB -0.062 31.634 31.700 -0.006 0.000 0.783 33 I N -1.791 118.754 120.570 -0.042 0.000 2.296 33 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 33 I C 2.191 178.275 176.117 -0.054 0.000 1.087 33 I CA 1.023 62.281 61.300 -0.070 0.000 1.393 33 I CB -0.526 37.388 38.000 -0.145 0.000 1.093 33 I HN -0.154 nan 8.210 nan 0.000 0.421 34 L N 0.293 121.460 121.223 -0.093 0.000 2.217 34 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 34 L C 1.915 178.803 176.870 0.029 0.000 1.107 34 L CA 1.135 55.946 54.840 -0.049 0.000 0.783 34 L CB -0.760 41.090 42.059 -0.347 0.000 0.919 34 L HN 0.580 nan 8.230 nan 0.000 0.442 35 G N -0.015 108.824 108.800 0.065 0.000 2.268 35 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.240 35 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.240 35 G C 0.264 175.186 174.900 0.037 0.000 1.010 35 G CA 0.292 45.420 45.100 0.047 0.000 0.618 35 G HN 0.374 nan 8.290 nan 0.000 0.516 36 N N -0.172 118.555 118.700 0.045 0.000 2.722 36 N HA 0.420 5.160 4.740 -0.000 0.000 0.242 36 N C -0.582 174.912 175.510 -0.026 0.000 1.398 36 N CA -0.522 52.524 53.050 -0.006 0.000 0.755 36 N CB 0.478 38.932 38.487 -0.055 0.000 1.268 36 N HN 0.486 nan 8.380 nan 0.000 0.522 37 L N 2.869 124.028 121.223 -0.107 0.000 2.455 37 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 37 L C 0.755 177.403 176.870 -0.371 0.000 1.174 37 L CA 0.447 54.952 54.840 -0.558 0.000 0.869 37 L CB 0.304 41.986 42.059 -0.628 0.000 1.130 37 L HN 0.393 nan 8.230 nan 0.000 0.474 38 I N 3.221 123.538 120.570 -0.422 0.000 2.899 38 I HA 0.363 4.533 4.170 -0.000 0.000 0.257 38 I C 1.032 177.008 176.117 -0.236 0.000 1.115 38 I CA 0.835 61.995 61.300 -0.233 0.000 1.451 38 I CB -0.741 37.171 38.000 -0.147 0.000 1.251 38 I HN 0.693 nan 8.210 nan 0.000 0.456 39 G N -0.558 108.026 108.800 -0.360 0.000 2.698 39 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 39 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 39 G C -2.345 172.092 174.900 -0.773 0.000 1.437 39 G CA -0.187 44.581 45.100 -0.553 0.000 0.852 39 G HN -0.076 nan 8.290 nan 0.000 0.499 40 Y N 0.389 119.984 120.300 -1.175 0.000 2.330 40 Y HA 0.689 5.239 4.550 -0.000 0.000 0.324 40 Y C -1.499 173.963 175.900 -0.730 0.000 1.093 40 Y CA -1.478 56.195 58.100 -0.712 0.000 1.103 40 Y CB 1.446 39.678 38.460 -0.380 0.000 1.183 40 Y HN 0.481 nan 8.280 nan 0.000 0.433 41 F N 3.659 123.726 119.950 0.195 0.000 2.588 41 F HA 0.781 5.308 4.527 -0.000 0.000 0.314 41 F C -0.832 175.051 175.800 0.137 0.000 1.069 41 F CA -1.411 56.665 58.000 0.127 0.000 0.931 41 F CB 1.712 40.735 39.000 0.038 0.000 1.260 41 F HN 0.039 nan 8.300 nan 0.000 0.465 42 V N 0.940 121.037 119.914 0.304 0.000 2.540 42 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 42 V C -0.347 175.831 176.094 0.140 0.000 1.035 42 V CA -0.837 61.577 62.300 0.190 0.000 0.873 42 V CB 1.885 33.800 31.823 0.153 0.000 0.992 42 V HN 0.814 nan 8.190 nan 0.000 0.428 43 T N 3.031 117.640 114.554 0.091 0.000 2.851 43 T HA 0.101 4.451 4.350 -0.000 0.000 0.298 43 T C 0.730 175.454 174.700 0.041 0.000 0.977 43 T CA 0.173 62.301 62.100 0.048 0.000 1.126 43 T CB 1.121 70.004 68.868 0.026 0.000 0.916 43 T HN 0.897 nan 8.240 nan 0.000 0.529 44 D N 2.062 122.479 120.400 0.029 0.000 2.379 44 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 44 D C 0.055 176.363 176.300 0.014 0.000 1.006 44 D CA 0.294 54.309 54.000 0.025 0.000 0.893 44 D CB 0.371 41.187 40.800 0.026 0.000 1.019 44 D HN 0.536 nan 8.370 nan 0.000 0.503 45 I N 0.245 120.818 120.570 0.004 0.000 2.468 45 I HA 0.642 4.812 4.170 -0.000 0.000 0.285 45 I C 0.393 176.507 176.117 -0.006 0.000 1.039 45 I CA -0.642 60.658 61.300 -0.000 0.000 1.074 45 I CB 1.831 39.829 38.000 -0.004 0.000 1.228 45 I HN 0.119 nan 8.210 nan 0.000 0.436 46 G N 6.703 115.502 108.800 -0.002 0.000 2.347 46 G HA2 0.087 4.047 3.960 -0.000 0.000 0.224 46 G HA3 0.087 4.047 3.960 -0.000 0.000 0.224 46 G C -3.201 171.701 174.900 0.002 0.000 1.318 46 G CA -0.782 44.316 45.100 -0.004 0.000 1.016 46 G HN 0.336 nan 8.290 nan 0.000 0.469 47 P HA 0.519 nan 4.420 nan 0.000 0.267 47 P C -0.049 177.258 177.300 0.013 0.000 1.209 47 P CA 0.013 63.118 63.100 0.009 0.000 0.763 47 P CB 0.561 32.267 31.700 0.010 0.000 0.816 48 L N 1.006 122.237 121.223 0.015 0.000 2.397 48 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 48 L C 1.244 178.126 176.870 0.019 0.000 1.040 48 L CA -0.993 53.858 54.840 0.018 0.000 0.800 48 L CB 0.285 42.354 42.059 0.018 0.000 1.324 48 L HN 0.322 nan 8.230 nan 0.000 0.469 49 S N 0.220 115.933 115.700 0.021 0.000 3.549 49 S HA -0.226 4.244 4.470 -0.000 0.000 0.366 49 S C -0.165 174.441 174.600 0.009 0.000 1.012 49 S CA 0.732 58.942 58.200 0.016 0.000 1.141 49 S CB -0.914 62.294 63.200 0.014 0.000 0.910 49 S HN 0.613 nan 8.310 nan 0.000 0.471 50 Q N 0.641 120.453 119.800 0.020 0.000 2.331 50 Q HA 0.644 4.984 4.340 -0.000 0.000 0.267 50 Q C -0.829 175.192 176.000 0.036 0.000 1.006 50 Q CA -0.700 55.118 55.803 0.026 0.000 0.818 50 Q CB 1.576 30.331 28.738 0.029 0.000 1.276 50 Q HN 0.271 nan 8.270 nan 0.000 0.450 51 V N 5.334 125.261 119.914 0.022 0.000 2.630 51 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 51 V C -0.246 175.861 176.094 0.022 0.000 1.046 51 V CA -0.611 61.725 62.300 0.060 0.000 0.934 51 V CB 1.790 33.630 31.823 0.029 0.000 1.003 51 V HN 0.742 nan 8.190 nan 0.000 0.451 52 I N 4.100 124.709 120.570 0.064 0.000 2.534 52 I HA 0.543 4.713 4.170 -0.000 0.000 0.288 52 I C -0.562 175.512 176.117 -0.072 0.000 1.077 52 I CA -0.392 60.903 61.300 -0.009 0.000 1.051 52 I CB 1.822 39.889 38.000 0.112 0.000 1.234 52 I HN 0.947 nan 8.210 nan 0.000 0.425 56 G N 1.748 110.471 108.800 -0.129 0.000 2.356 56 G HA2 0.661 4.621 3.960 -0.000 0.000 0.298 56 G HA3 0.661 4.621 3.960 -0.000 0.000 0.298 56 G C -1.725 172.976 174.900 -0.331 0.000 1.145 56 G CA -0.157 44.870 45.100 -0.121 0.000 0.850 56 G HN 0.352 nan 8.290 nan 0.000 0.487 57 Y N 0.022 120.378 120.300 0.094 0.000 2.581 57 Y HA 0.523 5.073 4.550 -0.000 0.000 0.345 57 Y C 1.026 176.948 175.900 0.036 0.000 1.036 57 Y CA -0.345 57.794 58.100 0.065 0.000 1.042 57 Y CB 2.237 40.724 38.460 0.045 0.000 1.289 57 Y HN 0.592 nan 8.280 nan 0.000 0.471 58 A N 0.709 123.659 122.820 0.218 0.000 1.935 58 A HA 0.239 4.559 4.320 -0.000 0.000 0.214 58 A C 0.625 178.253 177.584 0.073 0.000 1.178 58 A CA 1.456 53.559 52.037 0.110 0.000 0.640 58 A CB -0.338 18.726 19.000 0.106 0.000 0.825 58 A HN 0.677 nan 8.150 nan 0.000 0.447 59 S N -3.075 112.674 115.700 0.081 0.000 2.656 59 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 59 S C 0.283 174.877 174.600 -0.010 0.000 1.168 59 S CA -0.438 57.781 58.200 0.032 0.000 0.817 59 S CB 0.399 63.609 63.200 0.016 0.000 1.146 59 S HN 0.077 nan 8.310 nan 0.000 0.475 60 L N 0.566 121.767 121.223 -0.037 0.000 2.240 60 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 60 L C 1.427 178.227 176.870 -0.116 0.000 1.106 60 L CA 1.037 55.822 54.840 -0.091 0.000 0.793 60 L CB -0.525 41.497 42.059 -0.061 0.000 0.927 60 L HN 0.670 nan 8.230 nan 0.000 0.446 61 D N -0.240 120.117 120.400 -0.073 0.000 2.149 61 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 61 D C 1.703 177.956 176.300 -0.079 0.000 0.972 61 D CA 1.039 54.999 54.000 -0.068 0.000 0.835 61 D CB -0.054 40.724 40.800 -0.037 0.000 0.966 61 D HN 0.205 nan 8.370 nan 0.000 0.476 62 D N 0.351 120.717 120.400 -0.057 0.000 2.104 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 62 D C 1.998 178.215 176.300 -0.138 0.000 0.994 62 D CA 0.994 54.973 54.000 -0.035 0.000 0.830 62 D CB 0.117 40.947 40.800 0.050 0.000 0.959 62 D HN -0.007 nan 8.370 nan 0.000 0.452 63 R N -0.180 120.108 120.500 -0.353 0.000 2.083 63 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 63 R C 2.162 178.191 176.300 -0.453 0.000 1.137 63 R CA 1.595 57.179 56.100 -0.860 0.000 0.951 63 R CB -0.393 29.271 30.300 -1.060 0.000 0.851 63 R HN 0.224 nan 8.270 nan 0.000 0.434 64 A N 0.763 123.421 122.820 -0.269 0.000 1.902 64 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 64 A C 2.025 179.534 177.584 -0.125 0.000 1.181 64 A CA 1.693 53.629 52.037 -0.169 0.000 0.623 64 A CB -0.604 18.327 19.000 -0.114 0.000 0.818 64 A HN 0.628 nan 8.150 nan 0.000 0.443 65 E N -0.329 119.808 120.200 -0.104 0.000 2.058 65 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 65 E C 2.235 178.794 176.600 -0.069 0.000 0.997 65 E CA 1.513 57.873 56.400 -0.067 0.000 0.801 65 E CB -0.091 29.583 29.700 -0.042 0.000 0.746 65 E HN 0.599 nan 8.360 nan 0.000 0.450 66 R N -0.335 120.118 120.500 -0.078 0.000 2.093 66 R HA 0.058 4.398 4.340 -0.000 0.000 0.224 66 R C 2.565 178.797 176.300 -0.115 0.000 1.101 66 R CA 1.004 57.071 56.100 -0.055 0.000 0.979 66 R CB -0.047 30.285 30.300 0.052 0.000 0.877 66 R HN 0.084 nan 8.270 nan 0.000 0.441 67 R N -0.323 120.084 120.500 -0.155 0.000 2.115 67 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 67 R C 2.230 178.455 176.300 -0.125 0.000 1.111 67 R CA 1.228 57.224 56.100 -0.172 0.000 0.976 67 R CB -0.233 29.962 30.300 -0.176 0.000 0.870 67 R HN 0.311 nan 8.270 nan 0.000 0.445 68 G N 0.597 109.341 108.800 -0.093 0.000 2.403 68 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 68 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 68 G C 1.597 176.467 174.900 -0.050 0.000 1.154 68 G CA 0.207 45.273 45.100 -0.056 0.000 0.784 68 G HN 0.112 nan 8.290 nan 0.000 0.538 69 K N -0.180 120.180 120.400 -0.065 0.000 2.097 69 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 69 K C 2.432 178.980 176.600 -0.086 0.000 1.050 69 K CA 1.004 57.256 56.287 -0.059 0.000 0.938 69 K CB -0.647 31.818 32.500 -0.057 0.000 0.718 69 K HN 0.342 nan 8.250 nan 0.000 0.442 70 L N 0.773 121.895 121.223 -0.168 0.000 2.027 70 L HA 0.076 4.416 4.340 -0.000 0.000 0.206 70 L C 2.345 179.114 176.870 -0.168 0.000 1.074 70 L CA 2.191 56.840 54.840 -0.318 0.000 0.745 70 L CB -0.985 40.719 42.059 -0.591 0.000 0.898 70 L HN 0.230 nan 8.230 nan 0.000 0.433 71 A N -0.951 121.842 122.820 -0.044 0.000 1.978 71 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 71 A C 2.320 179.989 177.584 0.142 0.000 1.170 71 A CA 1.849 53.969 52.037 0.139 0.000 0.636 71 A CB -0.710 18.342 19.000 0.086 0.000 0.810 71 A HN 0.649 nan 8.150 nan 0.000 0.448 72 E N -0.015 120.224 120.200 0.065 0.000 2.435 72 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 72 E C -0.069 176.576 176.600 0.074 0.000 1.029 72 E CA -0.093 56.342 56.400 0.058 0.000 0.865 72 E CB -0.026 29.688 29.700 0.023 0.000 0.833 72 E HN 0.590 nan 8.360 nan 0.000 0.510 73 D N 0.971 121.428 120.400 0.095 0.000 2.351 73 D HA -0.058 4.582 4.640 -0.000 0.000 0.251 73 D C 0.641 177.039 176.300 0.164 0.000 1.137 73 D CA 0.068 54.134 54.000 0.110 0.000 0.879 73 D CB 1.646 42.502 40.800 0.094 0.000 1.181 73 D HN 0.140 nan 8.370 nan 0.000 0.448 74 Q N 3.708 123.575 119.800 0.112 0.000 2.079 74 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 74 Q C 1.938 178.007 176.000 0.116 0.000 0.974 74 Q CA 1.274 57.136 55.803 0.098 0.000 0.840 74 Q CB 0.282 29.058 28.738 0.064 0.000 0.898 74 Q HN 0.488 nan 8.270 nan 0.000 0.430 75 R N -0.536 120.041 120.500 0.127 0.000 2.081 75 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 75 R C 2.107 178.537 176.300 0.217 0.000 1.131 75 R CA 1.561 57.743 56.100 0.136 0.000 0.960 75 R CB -0.612 29.753 30.300 0.109 0.000 0.856 75 R HN 0.513 nan 8.270 nan 0.000 0.436 76 W N 2.097 123.436 121.300 0.065 0.000 2.358 76 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 76 W C 1.574 178.178 176.519 0.142 0.000 1.208 76 W CA 1.466 58.884 57.345 0.121 0.000 1.274 76 W CB -0.039 29.465 29.460 0.073 0.000 1.138 76 W HN 0.244 nan 8.180 nan 0.000 0.515 77 Q N -0.090 119.813 119.800 0.171 0.000 2.124 77 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 77 Q C 2.399 178.378 176.000 -0.034 0.000 0.977 77 Q CA 1.868 57.700 55.803 0.048 0.000 0.850 77 Q CB -0.452 28.335 28.738 0.083 0.000 0.901 77 Q HN 0.243 nan 8.270 nan 0.000 0.429 78 A N -0.279 122.544 122.820 0.006 0.000 2.067 78 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 78 A C 1.675 179.226 177.584 -0.055 0.000 1.156 78 A CA 0.594 52.622 52.037 -0.015 0.000 0.683 78 A CB -0.337 18.678 19.000 0.025 0.000 0.808 78 A HN 0.453 nan 8.150 nan 0.000 0.455 79 F N -0.542 119.265 119.950 -0.237 0.000 2.262 79 F HA 0.098 4.625 4.527 -0.000 0.000 0.292 79 F C 1.640 177.151 175.800 -0.481 0.000 1.081 79 F CA 0.959 58.764 58.000 -0.326 0.000 1.355 79 F CB -0.048 38.758 39.000 -0.324 0.000 1.069 79 F HN 0.159 nan 8.300 nan 0.000 0.506 80 I N 1.763 121.883 120.570 -0.751 0.000 2.394 80 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 80 I C -1.133 174.678 176.117 -0.509 0.000 1.136 80 I CA 0.968 61.773 61.300 -0.825 0.000 1.425 80 I CB -1.373 36.096 38.000 -0.885 0.000 1.079 80 I HN -0.004 nan 8.210 nan 0.000 0.425 81 P HA -0.101 nan 4.420 nan 0.000 0.221 81 P C 1.524 178.659 177.300 -0.275 0.000 1.150 81 P CA 1.463 64.412 63.100 -0.251 0.000 0.800 81 P CB -0.125 31.470 31.700 -0.176 0.000 0.787 82 R N -1.267 119.004 120.500 -0.381 0.000 2.153 82 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 82 R C 2.043 178.117 176.300 -0.376 0.000 1.072 82 R CA 0.585 56.478 56.100 -0.345 0.000 0.990 82 R CB -0.818 29.261 30.300 -0.368 0.000 0.889 82 R HN 0.178 nan 8.270 nan 0.000 0.452 83 L N 0.204 121.094 121.223 -0.555 0.000 2.102 83 L HA 0.015 4.355 4.340 -0.000 0.000 0.202 83 L C 1.938 178.714 176.870 -0.155 0.000 1.076 83 L CA 1.631 56.227 54.840 -0.405 0.000 0.761 83 L CB -0.198 41.519 42.059 -0.570 0.000 0.921 83 L HN -0.060 nan 8.230 nan 0.000 0.444 84 S N -1.179 114.410 115.700 -0.186 0.000 2.400 84 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 84 S C 1.937 176.489 174.600 -0.081 0.000 1.025 84 S CA 1.322 59.454 58.200 -0.113 0.000 0.993 84 S CB -0.513 62.615 63.200 -0.121 0.000 0.808 84 S HN 0.377 nan 8.310 nan 0.000 0.478 85 V N 1.640 121.501 119.914 -0.089 0.000 2.913 85 V HA 0.024 4.144 4.120 -0.000 0.000 0.260 85 V C 1.375 177.454 176.094 -0.026 0.000 1.098 85 V CA 1.263 63.527 62.300 -0.059 0.000 1.121 85 V CB -0.408 31.375 31.823 -0.068 0.000 0.714 85 V HN 0.487 nan 8.190 nan 0.000 0.487 86 L N -0.393 120.832 121.223 0.003 0.000 2.567 86 L HA 0.290 4.630 4.340 -0.000 0.000 0.225 86 L C 0.518 177.421 176.870 0.055 0.000 1.119 86 L CA 0.215 55.088 54.840 0.055 0.000 0.871 86 L CB 0.067 42.209 42.059 0.138 0.000 1.036 86 L HN 0.188 nan 8.230 nan 0.000 0.459 87 I N 0.126 120.705 120.570 0.016 0.000 2.315 87 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 87 I C 1.350 177.447 176.117 -0.033 0.000 1.006 87 I CA 0.073 61.356 61.300 -0.029 0.000 1.265 87 I CB 1.743 39.665 38.000 -0.130 0.000 1.387 87 I HN 0.076 nan 8.210 nan 0.000 0.475 88 E N 3.749 123.939 120.200 -0.016 0.000 2.060 88 E HA 0.012 4.362 4.350 -0.000 0.000 0.189 88 E C 0.021 176.616 176.600 -0.008 0.000 0.974 88 E CA 0.810 57.205 56.400 -0.008 0.000 0.808 88 E CB 0.548 30.250 29.700 0.003 0.000 0.768 88 E HN 0.670 nan 8.360 nan 0.000 0.453 89 S N -0.843 114.859 115.700 0.003 0.000 2.618 89 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 89 S C -1.218 173.409 174.600 0.045 0.000 1.138 89 S CA -0.674 57.536 58.200 0.018 0.000 0.844 89 S CB 2.077 65.298 63.200 0.035 0.000 1.127 89 S HN 0.282 nan 8.310 nan 0.000 0.474 90 S N 0.510 116.249 115.700 0.065 0.000 2.550 90 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 90 S C -1.570 173.119 174.600 0.148 0.000 1.145 90 S CA -1.063 57.239 58.200 0.170 0.000 0.852 90 S CB 1.991 65.213 63.200 0.036 0.000 1.119 90 S HN 0.865 nan 8.310 nan 0.000 0.465 91 E N 0.508 120.819 120.200 0.185 0.000 2.407 91 E HA 0.645 4.995 4.350 -0.000 0.000 0.279 91 E C -1.728 174.933 176.600 0.101 0.000 1.012 91 E CA -1.019 55.447 56.400 0.110 0.000 0.800 91 E CB 1.446 31.187 29.700 0.068 0.000 1.276 91 E HN 0.653 nan 8.360 nan 0.000 0.452 92 N N 0.483 119.225 118.700 0.069 0.000 2.697 92 N HA 0.622 5.362 4.740 -0.000 0.000 0.272 92 N C -1.112 174.416 175.510 0.031 0.000 1.381 92 N CA -0.925 52.152 53.050 0.044 0.000 0.797 92 N CB 1.845 40.368 38.487 0.060 0.000 1.523 92 N HN 0.806 nan 8.380 nan 0.000 0.518 93 R N -1.020 119.496 120.500 0.027 0.000 2.692 93 R HA 0.527 4.867 4.340 -0.000 0.000 0.269 93 R C -1.440 174.879 176.300 0.032 0.000 1.030 93 R CA -0.927 55.187 56.100 0.023 0.000 0.882 93 R CB 0.860 31.169 30.300 0.014 0.000 1.250 93 R HN 0.372 nan 8.270 nan 0.000 0.465 94 I N 3.172 123.759 120.570 0.027 0.000 2.339 94 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 94 I C -0.143 175.988 176.117 0.023 0.000 0.994 94 I CA -0.826 60.495 61.300 0.034 0.000 1.191 94 I CB 1.286 39.301 38.000 0.026 0.000 1.343 94 I HN 0.509 nan 8.210 nan 0.000 0.458 95 L N 6.646 127.885 121.223 0.027 0.000 2.307 95 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 95 L C -0.401 176.470 176.870 0.002 0.000 1.023 95 L CA -0.680 54.165 54.840 0.008 0.000 0.810 95 L CB 1.737 43.799 42.059 0.004 0.000 1.231 95 L HN 0.307 nan 8.230 nan 0.000 0.423 96 L N 4.084 125.298 121.223 -0.016 0.000 2.265 96 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 96 L C -2.020 174.813 176.870 -0.061 0.000 1.033 96 L CA -1.841 52.983 54.840 -0.028 0.000 0.814 96 L CB 0.988 43.032 42.059 -0.024 0.000 1.203 96 L HN 0.347 nan 8.230 nan 0.000 0.423 97 P HA 0.067 nan 4.420 nan 0.000 0.265 97 P C 0.156 177.344 177.300 -0.187 0.000 1.193 97 P CA -0.207 62.816 63.100 -0.129 0.000 0.765 97 P CB 0.480 32.116 31.700 -0.106 0.000 0.823 98 T N -1.287 113.065 114.554 -0.337 0.000 2.802 98 T HA 0.027 4.377 4.350 -0.000 0.000 0.305 98 T C 1.012 175.476 174.700 -0.393 0.000 1.053 98 T CA -0.308 61.510 62.100 -0.470 0.000 1.058 98 T CB 0.397 68.620 68.868 -1.074 0.000 0.988 98 T HN 0.491 nan 8.240 nan 0.000 0.539 99 D N -0.020 120.242 120.400 -0.229 0.000 2.371 99 D HA -0.081 4.559 4.640 -0.000 0.000 0.221 99 D C 0.985 177.261 176.300 -0.040 0.000 0.986 99 D CA 0.474 54.422 54.000 -0.086 0.000 0.899 99 D CB -0.628 40.178 40.800 0.010 0.000 0.902 99 D HN 0.726 nan 8.370 nan 0.000 0.530 100 F N -1.120 118.803 119.950 -0.044 0.000 2.653 100 F HA 0.425 4.952 4.527 -0.000 0.000 0.304 100 F C 0.643 176.424 175.800 -0.032 0.000 1.092 100 F CA -1.220 56.756 58.000 -0.039 0.000 1.279 100 F CB -0.391 38.595 39.000 -0.023 0.000 1.044 100 F HN -0.147 nan 8.300 nan 0.000 0.564 101 S N 2.542 118.051 115.700 -0.319 0.000 2.510 101 S HA 0.232 4.702 4.470 -0.000 0.000 0.279 101 S C -1.287 173.282 174.600 -0.053 0.000 1.284 101 S CA -1.075 57.015 58.200 -0.184 0.000 1.059 101 S CB 0.891 63.955 63.200 -0.228 0.000 0.901 101 S HN -0.013 nan 8.310 nan 0.000 0.491 102 P HA -0.058 nan 4.420 nan 0.000 0.215 102 P C 0.097 177.520 177.300 0.204 0.000 1.153 102 P CA 0.519 63.709 63.100 0.152 0.000 0.853 102 P CB 0.084 31.849 31.700 0.109 0.000 0.788 103 L N 0.070 121.351 121.223 0.097 0.000 2.278 103 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 103 L C 0.251 177.147 176.870 0.044 0.000 1.072 103 L CA 0.164 55.060 54.840 0.093 0.000 0.819 103 L CB -0.601 41.489 42.059 0.051 0.000 1.176 103 L HN -0.120 nan 8.230 nan 0.000 0.435 104 R N 0.000 120.555 120.500 0.091 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 104 R CB 0.000 30.191 30.300 -0.182 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535