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 1m20_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKYLEEHPGG EEVLREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.480 177.584 -0.174 0.000 1.274 3 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 3 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 4 V N 0.667 120.427 119.914 -0.258 0.000 2.733 4 V HA 0.606 4.735 4.120 0.015 0.000 0.306 4 V C -0.960 174.830 176.094 -0.507 0.000 1.084 4 V CA -0.678 61.389 62.300 -0.389 0.000 0.905 4 V CB 1.851 33.363 31.823 -0.518 0.000 1.010 4 V HN 0.849 nan 8.190 nan 0.000 0.424 5 K N 5.128 125.281 120.400 -0.411 0.000 2.227 5 K HA 0.469 4.797 4.320 0.015 0.000 0.280 5 K C -1.764 174.591 176.600 -0.407 0.000 1.041 5 K CA -0.389 55.666 56.287 -0.387 0.000 0.905 5 K CB 1.181 33.508 32.500 -0.288 0.000 1.068 5 K HN 0.644 nan 8.250 nan 0.000 0.470 6 Y N 2.261 122.411 120.300 -0.251 0.000 2.352 6 Y HA 0.285 4.843 4.550 0.014 0.000 0.339 6 Y C -0.542 175.260 175.900 -0.164 0.000 0.992 6 Y CA -0.694 57.321 58.100 -0.141 0.000 1.100 6 Y CB 1.006 39.366 38.460 -0.167 0.000 1.192 6 Y HN 0.413 nan 8.280 nan 0.000 0.458 7 Y N 0.406 120.874 120.300 0.280 0.000 2.468 7 Y HA 0.505 5.065 4.550 0.018 0.000 0.342 7 Y C 0.574 176.621 175.900 0.245 0.000 1.021 7 Y CA -1.159 57.091 58.100 0.250 0.000 1.079 7 Y CB 1.837 40.442 38.460 0.242 0.000 1.226 7 Y HN 0.575 nan 8.280 nan 0.000 0.460 8 T N -1.061 113.705 114.554 0.354 0.000 2.902 8 T HA 0.332 4.690 4.350 0.015 0.000 0.280 8 T C 1.019 175.847 174.700 0.213 0.000 0.992 8 T CA -0.761 61.466 62.100 0.212 0.000 1.015 8 T CB 0.807 69.728 68.868 0.088 0.000 1.044 8 T HN 0.690 nan 8.240 nan 0.000 0.520 9 L N 0.203 121.514 121.223 0.146 0.000 2.079 9 L HA -0.078 4.271 4.340 0.015 0.000 0.210 9 L C 3.013 179.950 176.870 0.112 0.000 1.081 9 L CA 1.743 56.662 54.840 0.131 0.000 0.752 9 L CB -0.578 41.537 42.059 0.092 0.000 0.896 9 L HN 0.908 nan 8.230 nan 0.000 0.433 10 E N 0.635 120.888 120.200 0.088 0.000 2.085 10 E HA -0.267 4.091 4.350 0.015 0.000 0.194 10 E C 1.948 178.596 176.600 0.079 0.000 0.994 10 E CA 1.733 58.170 56.400 0.063 0.000 0.801 10 E CB 0.091 29.815 29.700 0.040 0.000 0.743 10 E HN 0.668 nan 8.360 nan 0.000 0.453 11 E N 0.136 120.423 120.200 0.145 0.000 2.158 11 E HA -0.115 4.244 4.350 0.015 0.000 0.191 11 E C 2.246 178.966 176.600 0.199 0.000 0.982 11 E CA 0.693 57.201 56.400 0.179 0.000 0.823 11 E CB -0.279 29.606 29.700 0.309 0.000 0.766 11 E HN 0.357 nan 8.360 nan 0.000 0.468 12 I N 1.970 122.692 120.570 0.254 0.000 2.315 12 I HA -0.265 3.914 4.170 0.015 0.000 0.248 12 I C 2.916 179.110 176.117 0.129 0.000 1.117 12 I CA 1.343 62.812 61.300 0.281 0.000 1.404 12 I CB -0.362 37.817 38.000 0.298 0.000 1.071 12 I HN 0.186 nan 8.210 nan 0.000 0.419 13 Q N 1.922 121.765 119.800 0.071 0.000 2.234 13 Q HA -0.233 4.116 4.340 0.015 0.000 0.206 13 Q C 1.850 177.803 176.000 -0.077 0.000 0.980 13 Q CA 1.508 57.317 55.803 0.010 0.000 0.869 13 Q CB 0.027 28.772 28.738 0.012 0.000 0.912 13 Q HN 0.484 nan 8.270 nan 0.000 0.436 14 K N -0.398 119.905 120.400 -0.162 0.000 2.365 14 K HA -0.040 4.289 4.320 0.015 0.000 0.199 14 K C 0.210 176.486 176.600 -0.539 0.000 1.045 14 K CA 0.371 56.459 56.287 -0.333 0.000 0.962 14 K CB 0.117 32.373 32.500 -0.408 0.000 0.759 14 K HN 0.346 nan 8.250 nan 0.000 0.469 15 H N 1.905 120.737 119.070 -0.396 0.000 2.745 15 H HA 0.081 4.644 4.556 0.013 0.000 0.235 15 H C -0.078 175.095 175.328 -0.258 0.000 1.815 15 H CA 0.056 55.791 56.048 -0.522 0.000 1.321 15 H CB -0.364 28.653 29.762 -1.242 0.000 1.716 15 H HN 0.281 nan 8.280 nan 0.000 0.546 16 N N 1.215 119.835 118.700 -0.133 0.000 2.636 16 N HA -0.036 4.713 4.740 0.015 0.000 0.287 16 N C -0.821 174.652 175.510 -0.062 0.000 1.817 16 N CA -0.529 52.486 53.050 -0.059 0.000 0.842 16 N CB -0.144 38.317 38.487 -0.043 0.000 1.353 16 N HN 0.373 nan 8.380 nan 0.000 0.500 17 N N -1.281 117.379 118.700 -0.066 0.000 3.167 17 N HA 0.317 5.066 4.740 0.015 0.000 0.323 17 N C 0.733 176.226 175.510 -0.028 0.000 1.478 17 N CA -0.234 52.784 53.050 -0.053 0.000 0.753 17 N CB 0.315 38.757 38.487 -0.075 0.000 1.721 17 N HN -0.087 nan 8.380 nan 0.000 0.618 18 S N -1.493 114.194 115.700 -0.022 0.000 2.469 18 S HA -0.180 4.299 4.470 0.015 0.000 0.238 18 S C 1.333 175.933 174.600 0.001 0.000 0.998 18 S CA 1.168 59.363 58.200 -0.008 0.000 0.957 18 S CB -0.360 62.835 63.200 -0.008 0.000 0.764 18 S HN 0.671 nan 8.310 nan 0.000 0.514 19 K N 0.528 120.925 120.400 -0.005 0.000 2.284 19 K HA 0.213 4.542 4.320 0.015 0.000 0.198 19 K C 0.229 176.852 176.600 0.038 0.000 1.048 19 K CA 0.510 56.804 56.287 0.012 0.000 0.987 19 K CB 0.295 32.794 32.500 -0.002 0.000 0.800 19 K HN 0.298 nan 8.250 nan 0.000 0.486 20 S N -0.305 115.410 115.700 0.024 0.000 2.566 20 S HA 0.340 4.819 4.470 0.015 0.000 0.273 20 S C -1.577 173.053 174.600 0.050 0.000 1.157 20 S CA -0.651 57.591 58.200 0.070 0.000 0.938 20 S CB 2.127 65.383 63.200 0.093 0.000 1.087 20 S HN 0.073 nan 8.310 nan 0.000 0.474 21 T N 5.003 119.644 114.554 0.145 0.000 2.930 21 T HA 0.512 4.871 4.350 0.015 0.000 0.313 21 T C -1.559 173.346 174.700 0.341 0.000 1.019 21 T CA -0.295 61.895 62.100 0.149 0.000 1.004 21 T CB 0.206 69.123 68.868 0.082 0.000 0.987 21 T HN 0.516 nan 8.240 nan 0.000 0.456 22 W N 3.965 125.268 121.300 0.006 0.000 2.706 22 W HA 0.817 5.483 4.660 0.010 0.000 0.346 22 W C -0.797 175.711 176.519 -0.020 0.000 1.071 22 W CA -1.497 55.824 57.345 -0.041 0.000 1.206 22 W CB 1.121 30.514 29.460 -0.111 0.000 1.413 22 W HN 0.530 nan 8.180 nan 0.000 0.542 23 L N 0.112 121.461 121.223 0.211 0.000 2.568 23 L HA 0.706 5.054 4.340 0.015 0.000 0.257 23 L C -1.222 175.715 176.870 0.112 0.000 1.024 23 L CA -1.416 53.493 54.840 0.115 0.000 0.854 23 L CB 1.196 43.268 42.059 0.023 0.000 1.460 23 L HN 0.296 nan 8.230 nan 0.000 0.409 24 I N 1.886 122.500 120.570 0.073 0.000 2.412 24 I HA 0.611 4.790 4.170 0.015 0.000 0.296 24 I C -0.872 175.226 176.117 -0.031 0.000 0.987 24 I CA -0.515 60.837 61.300 0.087 0.000 1.180 24 I CB 1.675 39.733 38.000 0.098 0.000 1.340 24 I HN 0.414 nan 8.210 nan 0.000 0.455 25 L N 5.986 127.213 121.223 0.006 0.000 2.441 25 L HA 0.427 4.776 4.340 0.015 0.000 0.270 25 L C -0.467 176.372 176.870 -0.052 0.000 0.973 25 L CA -0.794 53.909 54.840 -0.228 0.000 0.842 25 L CB 1.243 42.957 42.059 -0.576 0.000 1.239 25 L HN 0.664 nan 8.230 nan 0.000 0.406 26 H N 4.048 123.016 119.070 -0.171 0.000 2.626 26 H HA -0.226 4.340 4.556 0.017 0.000 0.317 26 H C -0.115 175.124 175.328 -0.148 0.000 1.140 26 H CA 0.948 56.842 56.048 -0.256 0.000 1.134 26 H CB -1.194 28.509 29.762 -0.098 0.000 1.486 26 H HN 0.784 nan 8.280 nan 0.000 0.417 27 Y N -3.325 117.052 120.300 0.128 0.000 4.881 27 Y HA -0.308 4.252 4.550 0.017 0.000 0.241 27 Y C 0.925 176.889 175.900 0.106 0.000 0.985 27 Y CA 1.349 59.515 58.100 0.111 0.000 1.976 27 Y CB -1.670 36.852 38.460 0.105 0.000 1.528 27 Y HN 0.370 nan 8.280 nan 0.000 0.581 28 K N 0.225 120.755 120.400 0.216 0.000 2.156 28 K HA 0.711 5.040 4.320 0.015 0.000 0.254 28 K C -0.237 176.370 176.600 0.011 0.000 0.950 28 K CA -0.924 55.398 56.287 0.059 0.000 0.849 28 K CB 2.456 34.923 32.500 -0.056 0.000 1.100 28 K HN -0.162 nan 8.250 nan 0.000 0.434 29 V N 3.424 123.240 119.914 -0.163 0.000 2.439 29 V HA 0.276 4.405 4.120 0.015 0.000 0.282 29 V C -1.022 174.798 176.094 -0.458 0.000 1.039 29 V CA -0.674 61.502 62.300 -0.206 0.000 0.913 29 V CB 0.247 31.878 31.823 -0.321 0.000 0.983 29 V HN 0.556 nan 8.190 nan 0.000 0.460 30 Y N 1.779 121.916 120.300 -0.271 0.000 2.364 30 Y HA 0.467 5.029 4.550 0.021 0.000 0.340 30 Y C 0.075 175.778 175.900 -0.328 0.000 0.975 30 Y CA -1.260 56.691 58.100 -0.249 0.000 1.089 30 Y CB 1.560 39.920 38.460 -0.165 0.000 1.192 30 Y HN 0.572 nan 8.280 nan 0.000 0.454 31 D N 3.937 124.205 120.400 -0.221 0.000 2.443 31 D HA 0.240 4.889 4.640 0.015 0.000 0.221 31 D C -0.156 176.119 176.300 -0.041 0.000 1.097 31 D CA -0.016 53.865 54.000 -0.198 0.000 0.865 31 D CB 0.719 41.354 40.800 -0.275 0.000 1.034 31 D HN 0.662 nan 8.370 nan 0.000 0.511 32 L N 3.053 124.257 121.223 -0.032 0.000 2.741 32 L HA 0.076 4.425 4.340 0.015 0.000 0.237 32 L C 1.929 178.763 176.870 -0.059 0.000 1.178 32 L CA -0.128 54.606 54.840 -0.177 0.000 0.973 32 L CB -0.012 41.961 42.059 -0.143 0.000 1.255 32 L HN 0.288 nan 8.230 nan 0.000 0.498 33 T N 0.203 114.783 114.554 0.044 0.000 2.624 33 T HA -0.255 4.104 4.350 0.015 0.000 0.268 33 T C 1.725 176.451 174.700 0.043 0.000 1.041 33 T CA 1.672 63.813 62.100 0.069 0.000 1.159 33 T CB -0.093 68.849 68.868 0.122 0.000 0.863 33 T HN 0.358 nan 8.240 nan 0.000 0.434 34 K N -0.425 120.010 120.400 0.057 0.000 2.444 34 K HA 0.126 4.455 4.320 0.015 0.000 0.193 34 K C 1.525 178.182 176.600 0.096 0.000 1.024 34 K CA 0.157 56.495 56.287 0.084 0.000 1.077 34 K CB 0.064 32.646 32.500 0.136 0.000 0.833 34 K HN 0.508 nan 8.250 nan 0.000 0.517 35 Y N 0.847 121.046 120.300 -0.169 0.000 2.497 35 Y HA 0.089 4.648 4.550 0.016 0.000 0.265 35 Y C 1.531 177.376 175.900 -0.093 0.000 1.111 35 Y CA 0.023 58.000 58.100 -0.206 0.000 1.288 35 Y CB 0.273 38.341 38.460 -0.653 0.000 1.082 35 Y HN -0.102 nan 8.280 nan 0.000 0.536 36 L N 0.327 121.456 121.223 -0.157 0.000 2.034 36 L HA -0.317 4.032 4.340 0.015 0.000 0.217 36 L C 1.804 178.572 176.870 -0.170 0.000 1.077 36 L CA 2.069 56.813 54.840 -0.159 0.000 0.769 36 L CB -0.575 41.447 42.059 -0.062 0.000 0.890 36 L HN 0.340 nan 8.230 nan 0.000 0.435 37 E N -0.766 119.359 120.200 -0.124 0.000 2.427 37 E HA -0.118 4.241 4.350 0.015 0.000 0.196 37 E C 1.782 178.309 176.600 -0.121 0.000 1.028 37 E CA 0.273 56.619 56.400 -0.091 0.000 0.864 37 E CB 0.170 29.846 29.700 -0.039 0.000 0.813 37 E HN 0.441 nan 8.360 nan 0.000 0.514 38 E N 0.059 120.125 120.200 -0.224 0.000 2.364 38 E HA -0.022 4.336 4.350 0.015 0.000 0.196 38 E C 0.427 176.848 176.600 -0.297 0.000 0.990 38 E CA 0.098 56.385 56.400 -0.189 0.000 0.886 38 E CB -0.068 29.612 29.700 -0.034 0.000 0.866 38 E HN 0.365 nan 8.360 nan 0.000 0.493 39 H N 2.711 121.322 119.070 -0.766 0.000 3.187 39 H HA -0.023 4.533 4.556 0.000 0.000 0.286 39 H C -1.589 173.645 175.328 -0.157 0.000 0.944 39 H CA -1.153 54.565 56.048 -0.550 0.000 1.429 39 H CB 1.119 30.580 29.762 -0.501 0.000 1.483 39 H HN -0.172 nan 8.280 nan 0.000 0.555 40 P HA -0.102 nan 4.420 nan 0.000 0.219 40 P C 1.272 178.318 177.300 -0.424 0.000 1.146 40 P CA 1.533 64.475 63.100 -0.263 0.000 0.808 40 P CB 0.083 31.709 31.700 -0.123 0.000 0.779 41 G N -1.746 106.484 108.800 -0.950 0.000 2.920 41 G HA2 0.380 4.349 3.960 0.015 0.000 0.208 41 G HA3 0.380 4.349 3.960 0.015 0.000 0.208 41 G C 0.610 175.349 174.900 -0.268 0.000 1.159 41 G CA 0.352 45.091 45.100 -0.601 0.000 0.784 41 G HN 0.574 nan 8.290 nan 0.000 0.535 42 G N 0.265 108.931 108.800 -0.223 0.000 2.663 42 G HA2 -0.096 3.873 3.960 0.015 0.000 0.686 42 G HA3 -0.096 3.873 3.960 0.015 0.000 0.686 42 G C 0.425 175.409 174.900 0.141 0.000 1.288 42 G CA 0.151 45.242 45.100 -0.015 0.000 0.836 42 G HN 0.513 nan 8.290 nan 0.000 0.584 43 E N -0.660 119.573 120.200 0.054 0.000 2.340 43 E HA 0.138 4.497 4.350 0.015 0.000 0.194 43 E C 1.733 178.356 176.600 0.038 0.000 0.996 43 E CA 0.763 57.186 56.400 0.038 0.000 0.869 43 E CB 0.204 29.900 29.700 -0.007 0.000 0.835 43 E HN 0.621 nan 8.360 nan 0.000 0.493 44 E N 0.947 121.169 120.200 0.037 0.000 2.085 44 E HA -0.169 4.190 4.350 0.015 0.000 0.194 44 E C 2.098 178.723 176.600 0.041 0.000 0.994 44 E CA 1.268 57.685 56.400 0.029 0.000 0.801 44 E CB 0.078 29.790 29.700 0.020 0.000 0.743 44 E HN 0.182 nan 8.360 nan 0.000 0.453 45 V N 0.856 120.812 119.914 0.070 0.000 2.626 45 V HA -0.196 3.932 4.120 0.015 0.000 0.252 45 V C 1.911 178.043 176.094 0.063 0.000 1.067 45 V CA 1.230 63.579 62.300 0.081 0.000 1.081 45 V CB -0.126 31.777 31.823 0.133 0.000 0.686 45 V HN 0.256 nan 8.190 nan 0.000 0.468 46 L N -0.947 120.302 121.223 0.042 0.000 2.102 46 L HA -0.016 4.333 4.340 0.015 0.000 0.202 46 L C 2.733 179.604 176.870 0.001 0.000 1.076 46 L CA 1.245 56.078 54.840 -0.011 0.000 0.761 46 L CB -0.642 41.375 42.059 -0.070 0.000 0.921 46 L HN 0.147 nan 8.230 nan 0.000 0.444 47 R N 0.374 120.879 120.500 0.008 0.000 2.105 47 R HA -0.205 4.143 4.340 0.015 0.000 0.239 47 R C 2.124 178.430 176.300 0.011 0.000 1.135 47 R CA 1.493 57.598 56.100 0.008 0.000 0.967 47 R CB -0.276 30.028 30.300 0.006 0.000 0.861 47 R HN 0.412 nan 8.270 nan 0.000 0.442 48 E N 0.058 120.267 120.200 0.015 0.000 2.160 48 E HA -0.179 4.180 4.350 0.015 0.000 0.195 48 E C 1.740 178.350 176.600 0.016 0.000 0.991 48 E CA 0.914 57.323 56.400 0.015 0.000 0.810 48 E CB 0.206 29.918 29.700 0.020 0.000 0.742 48 E HN 0.272 nan 8.360 nan 0.000 0.466 49 Q N -0.659 119.151 119.800 0.017 0.000 2.356 49 Q HA 0.188 4.537 4.340 0.015 0.000 0.205 49 Q C 0.150 176.163 176.000 0.022 0.000 0.901 49 Q CA 0.083 55.896 55.803 0.017 0.000 0.938 49 Q CB 0.612 29.357 28.738 0.013 0.000 1.081 49 Q HN 0.101 nan 8.270 nan 0.000 0.517 50 A N 0.464 123.299 122.820 0.024 0.000 2.565 50 A HA 0.327 4.655 4.320 0.015 0.000 0.237 50 A C 1.314 178.924 177.584 0.044 0.000 1.053 50 A CA 1.173 53.234 52.037 0.040 0.000 0.755 50 A CB -0.325 18.693 19.000 0.029 0.000 0.980 50 A HN 0.543 nan 8.150 nan 0.000 0.506 51 G N 1.053 109.899 108.800 0.077 0.000 2.176 51 G HA2 0.126 4.094 3.960 0.015 0.000 0.253 51 G HA3 0.126 4.094 3.960 0.015 0.000 0.253 51 G C 0.906 175.853 174.900 0.078 0.000 0.979 51 G CA 0.713 45.857 45.100 0.073 0.000 0.641 51 G HN 2.234 nan 8.290 nan 0.000 0.530 52 G N -1.215 107.628 108.800 0.071 0.000 3.021 52 G HA2 0.538 4.506 3.960 0.015 0.000 0.290 52 G HA3 0.538 4.506 3.960 0.015 0.000 0.290 52 G C -1.772 173.160 174.900 0.052 0.000 1.291 52 G CA 0.268 45.405 45.100 0.062 0.000 0.834 52 G HN 0.220 nan 8.290 nan 0.000 0.564 53 D N 0.385 120.807 120.400 0.037 0.000 2.280 53 D HA 0.503 5.152 4.640 0.015 0.000 0.243 53 D C 0.516 176.802 176.300 -0.023 0.000 1.129 53 D CA -0.100 53.904 54.000 0.005 0.000 0.848 53 D CB 1.530 42.337 40.800 0.012 0.000 1.107 53 D HN 0.422 nan 8.370 nan 0.000 0.471 54 A N 3.105 125.890 122.820 -0.059 0.000 2.564 54 A HA 0.138 4.467 4.320 0.015 0.000 0.279 54 A C 1.653 179.197 177.584 -0.066 0.000 1.232 54 A CA -0.230 51.779 52.037 -0.047 0.000 0.950 54 A CB 0.131 19.106 19.000 -0.042 0.000 1.138 54 A HN 0.551 nan 8.150 nan 0.000 0.526 55 T N 0.517 114.979 114.554 -0.153 0.000 2.635 55 T HA -0.204 4.155 4.350 0.015 0.000 0.267 55 T C 1.678 176.335 174.700 -0.071 0.000 1.040 55 T CA 2.057 64.008 62.100 -0.248 0.000 1.156 55 T CB -0.186 68.407 68.868 -0.459 0.000 0.863 55 T HN 0.677 nan 8.240 nan 0.000 0.430 56 E N 1.208 121.381 120.200 -0.044 0.000 2.058 56 E HA -0.161 4.198 4.350 0.015 0.000 0.194 56 E C 2.218 178.847 176.600 0.050 0.000 0.997 56 E CA 1.444 57.849 56.400 0.008 0.000 0.801 56 E CB -0.324 29.378 29.700 0.003 0.000 0.746 56 E HN 0.588 nan 8.360 nan 0.000 0.450 57 N N 0.430 119.166 118.700 0.060 0.000 2.166 57 N HA -0.159 4.590 4.740 0.015 0.000 0.186 57 N C 1.573 177.171 175.510 0.146 0.000 1.019 57 N CA 0.893 53.993 53.050 0.084 0.000 0.856 57 N CB -0.294 38.241 38.487 0.079 0.000 0.993 57 N HN 0.097 nan 8.380 nan 0.000 0.426 58 F N 1.880 121.836 119.950 0.010 0.000 2.134 58 F HA -0.075 4.457 4.527 0.008 0.000 0.299 58 F C 2.064 177.959 175.800 0.159 0.000 1.097 58 F CA 1.291 59.324 58.000 0.055 0.000 1.264 58 F CB 0.067 38.996 39.000 -0.118 0.000 1.001 58 F HN -0.053 nan 8.300 nan 0.000 0.479 59 E N -0.060 120.222 120.200 0.136 0.000 2.158 59 E HA -0.188 4.171 4.350 0.015 0.000 0.191 59 E C 1.765 178.367 176.600 0.004 0.000 0.982 59 E CA 1.212 57.647 56.400 0.058 0.000 0.823 59 E CB -0.619 29.164 29.700 0.139 0.000 0.766 59 E HN 0.490 nan 8.360 nan 0.000 0.468 60 D N 0.460 120.871 120.400 0.019 0.000 2.182 60 D HA -0.138 4.511 4.640 0.015 0.000 0.201 60 D C 1.929 178.208 176.300 -0.035 0.000 0.986 60 D CA 1.331 55.331 54.000 0.000 0.000 0.847 60 D CB 0.257 41.065 40.800 0.013 0.000 0.942 60 D HN 0.134 nan 8.370 nan 0.000 0.467 61 V N -3.165 116.712 119.914 -0.062 0.000 3.129 61 V HA 0.302 4.431 4.120 0.015 0.000 0.259 61 V C 1.418 177.391 176.094 -0.202 0.000 1.116 61 V CA 0.555 62.773 62.300 -0.136 0.000 1.127 61 V CB -0.847 30.867 31.823 -0.183 0.000 0.742 61 V HN 0.261 nan 8.190 nan 0.000 0.474 62 G N 0.853 109.550 108.800 -0.172 0.000 2.385 62 G HA2 -0.258 3.711 3.960 0.015 0.000 0.294 62 G HA3 -0.258 3.711 3.960 0.015 0.000 0.294 62 G C -0.269 174.505 174.900 -0.211 0.000 1.070 62 G CA 0.403 45.412 45.100 -0.152 0.000 1.172 62 G HN 0.856 nan 8.290 nan 0.000 0.516 63 H N 0.658 119.527 119.070 -0.336 0.000 2.972 63 H HA 0.394 4.956 4.556 0.009 0.000 0.343 63 H C 1.589 176.847 175.328 -0.116 0.000 1.054 63 H CA 1.025 56.911 56.048 -0.269 0.000 1.412 63 H CB 0.736 30.207 29.762 -0.484 0.000 1.385 63 H HN 0.674 nan 8.280 nan 0.000 0.600 64 S N 1.355 117.080 115.700 0.043 0.000 2.608 64 S HA -0.009 4.470 4.470 0.015 0.000 0.261 64 S C 1.331 175.981 174.600 0.083 0.000 1.314 64 S CA -0.193 58.034 58.200 0.044 0.000 0.992 64 S CB 0.958 64.178 63.200 0.034 0.000 0.935 64 S HN 0.704 nan 8.310 nan 0.000 0.564 65 T N 1.158 115.747 114.554 0.059 0.000 2.759 65 T HA -0.112 4.247 4.350 0.015 0.000 0.269 65 T C 1.186 175.930 174.700 0.073 0.000 1.042 65 T CA 1.714 63.852 62.100 0.062 0.000 1.140 65 T CB -0.618 68.274 68.868 0.040 0.000 0.864 65 T HN 0.644 nan 8.240 nan 0.000 0.455 66 D N 1.224 121.666 120.400 0.070 0.000 2.117 66 D HA -0.028 4.621 4.640 0.015 0.000 0.197 66 D C 2.386 178.749 176.300 0.105 0.000 0.987 66 D CA 1.240 55.284 54.000 0.073 0.000 0.829 66 D CB -0.362 40.478 40.800 0.067 0.000 0.961 66 D HN 0.413 nan 8.370 nan 0.000 0.460 67 A N 1.142 124.052 122.820 0.149 0.000 1.902 67 A HA -0.184 4.145 4.320 0.015 0.000 0.217 67 A C 2.206 179.909 177.584 0.198 0.000 1.181 67 A CA 1.247 53.414 52.037 0.217 0.000 0.623 67 A CB -0.412 18.792 19.000 0.339 0.000 0.818 67 A HN 0.130 nan 8.150 nan 0.000 0.443 68 R N -0.591 120.027 120.500 0.197 0.000 2.075 68 R HA -0.084 4.265 4.340 0.015 0.000 0.232 68 R C 2.105 178.470 176.300 0.108 0.000 1.126 68 R CA 1.264 57.478 56.100 0.191 0.000 0.963 68 R CB -0.251 30.160 30.300 0.185 0.000 0.858 68 R HN 0.440 nan 8.270 nan 0.000 0.435 69 E N 0.889 121.135 120.200 0.077 0.000 2.077 69 E HA -0.187 4.172 4.350 0.015 0.000 0.193 69 E C 1.976 178.580 176.600 0.006 0.000 0.989 69 E CA 0.938 57.359 56.400 0.034 0.000 0.800 69 E CB -0.243 29.472 29.700 0.025 0.000 0.746 69 E HN 0.143 nan 8.360 nan 0.000 0.452 70 L N 1.383 122.617 121.223 0.018 0.000 2.083 70 L HA -0.157 4.192 4.340 0.015 0.000 0.209 70 L C 2.345 179.166 176.870 -0.083 0.000 1.083 70 L CA 2.232 57.048 54.840 -0.039 0.000 0.752 70 L CB -0.866 41.205 42.059 0.020 0.000 0.899 70 L HN 0.102 nan 8.230 nan 0.000 0.433 71 S N -0.821 114.900 115.700 0.035 0.000 2.402 71 S HA -0.275 4.204 4.470 0.015 0.000 0.233 71 S C 1.933 176.645 174.600 0.188 0.000 1.030 71 S CA 1.425 59.706 58.200 0.135 0.000 1.003 71 S CB -0.752 62.464 63.200 0.026 0.000 0.813 71 S HN 0.609 nan 8.310 nan 0.000 0.477 72 K N 1.124 121.557 120.400 0.055 0.000 2.211 72 K HA -0.085 4.244 4.320 0.015 0.000 0.204 72 K C 2.439 178.943 176.600 -0.159 0.000 1.047 72 K CA 1.600 57.877 56.287 -0.018 0.000 0.935 72 K CB -0.704 31.771 32.500 -0.041 0.000 0.728 72 K HN 0.805 nan 8.250 nan 0.000 0.452 73 T N -1.365 112.999 114.554 -0.317 0.000 3.007 73 T HA -0.085 4.274 4.350 0.015 0.000 0.270 73 T C 1.301 175.689 174.700 -0.519 0.000 1.107 73 T CA 0.724 62.537 62.100 -0.478 0.000 1.118 73 T CB -0.208 68.256 68.868 -0.674 0.000 0.889 73 T HN 0.030 nan 8.240 nan 0.000 0.506 74 F N 0.969 120.869 119.950 -0.084 0.000 2.727 74 F HA 0.506 5.045 4.527 0.020 0.000 0.302 74 F C 0.807 176.460 175.800 -0.245 0.000 1.097 74 F CA -1.777 56.165 58.000 -0.097 0.000 1.330 74 F CB -0.396 38.598 39.000 -0.009 0.000 1.084 74 F HN 0.137 nan 8.300 nan 0.000 0.578 75 I N 2.465 122.876 120.570 -0.265 0.000 2.556 75 I HA -0.016 4.163 4.170 0.015 0.000 0.284 75 I C 1.366 177.273 176.117 -0.349 0.000 1.114 75 I CA 0.279 61.264 61.300 -0.524 0.000 1.418 75 I CB 0.816 38.510 38.000 -0.510 0.000 1.394 75 I HN 0.166 nan 8.210 nan 0.000 0.552 76 I N 2.138 122.469 120.570 -0.399 0.000 4.227 76 I HA 0.600 4.779 4.170 0.015 0.000 0.334 76 I C 0.663 176.692 176.117 -0.147 0.000 1.341 76 I CA -0.126 60.994 61.300 -0.301 0.000 1.123 76 I CB 0.527 38.241 38.000 -0.477 0.000 1.097 76 I HN 0.653 nan 8.210 nan 0.000 0.399 77 G N 0.840 109.541 108.800 -0.165 0.000 2.336 77 G HA2 0.331 4.300 3.960 0.015 0.000 0.286 77 G HA3 0.331 4.300 3.960 0.015 0.000 0.286 77 G C -1.931 172.965 174.900 -0.008 0.000 1.269 77 G CA -0.641 44.450 45.100 -0.014 0.000 0.873 77 G HN 0.190 nan 8.290 nan 0.000 0.494 78 E N -1.176 119.097 120.200 0.121 0.000 2.392 78 E HA 0.546 4.905 4.350 0.015 0.000 0.269 78 E C -1.162 175.660 176.600 0.371 0.000 0.924 78 E CA -0.989 55.542 56.400 0.218 0.000 0.784 78 E CB 2.892 32.742 29.700 0.251 0.000 1.292 78 E HN 0.433 nan 8.360 nan 0.000 0.447 79 L N 2.505 123.907 121.223 0.299 0.000 2.410 79 L HA 0.083 4.432 4.340 0.015 0.000 0.273 79 L C 0.034 176.987 176.870 0.137 0.000 1.152 79 L CA 0.047 55.042 54.840 0.257 0.000 0.855 79 L CB 0.183 42.384 42.059 0.237 0.000 1.129 79 L HN 0.521 nan 8.230 nan 0.000 0.463 80 H N 7.067 126.157 119.070 0.034 0.000 3.094 80 H HA 0.001 4.566 4.556 0.014 0.000 0.320 80 H C -1.801 173.349 175.328 -0.296 0.000 1.000 80 H CA -0.834 55.086 56.048 -0.213 0.000 1.413 80 H CB 0.987 30.701 29.762 -0.080 0.000 1.405 80 H HN 0.552 nan 8.280 nan 0.000 0.586 81 P HA -0.180 nan 4.420 nan 0.000 0.217 81 P C 0.990 178.255 177.300 -0.059 0.000 1.151 81 P CA 1.514 64.431 63.100 -0.304 0.000 0.849 81 P CB 0.332 31.777 31.700 -0.425 0.000 0.787 82 D N -1.192 119.322 120.400 0.190 0.000 2.264 82 D HA -0.110 4.539 4.640 0.015 0.000 0.208 82 D C 0.964 177.265 176.300 0.002 0.000 0.966 82 D CA 1.047 55.084 54.000 0.061 0.000 0.864 82 D CB -0.462 40.339 40.800 0.001 0.000 0.933 82 D HN 0.210 nan 8.370 nan 0.000 0.499 83 D N -0.066 120.345 120.400 0.019 0.000 2.349 83 D HA 0.081 4.730 4.640 0.015 0.000 0.214 83 D C 0.795 177.096 176.300 0.001 0.000 1.063 83 D CA 0.042 54.049 54.000 0.013 0.000 0.847 83 D CB 0.705 41.533 40.800 0.048 0.000 0.933 83 D HN 0.169 nan 8.370 nan 0.000 0.513 84 R N 0.000 120.456 120.500 -0.073 0.000 2.786 84 R HA 0.000 4.349 4.340 0.015 0.000 0.208 84 R CA 0.000 56.008 56.100 -0.154 0.000 0.921 84 R CB 0.000 30.026 30.300 -0.456 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535