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 2xg1_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRGH GKEAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.519 174.600 -0.135 0.000 1.055 4 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 5 L N 2.262 123.436 121.223 -0.082 0.000 2.735 5 L HA 0.538 4.878 4.340 0.000 0.000 0.258 5 L C -1.209 175.754 176.870 0.154 0.000 0.920 5 L CA -0.414 54.386 54.840 -0.067 0.000 0.958 5 L CB 2.310 44.161 42.059 -0.346 0.000 1.499 5 L HN 1.100 nan 8.230 nan 0.000 0.441 6 K N 1.418 121.884 120.400 0.110 0.000 2.402 6 K HA 0.271 4.590 4.320 0.000 0.000 0.204 6 K C 0.221 176.884 176.600 0.105 0.000 1.056 6 K CA -0.015 56.345 56.287 0.121 0.000 1.069 6 K CB 0.105 32.646 32.500 0.068 0.000 0.888 6 K HN 0.107 nan 8.250 nan 0.000 0.546 7 K N 2.019 122.482 120.400 0.106 0.000 2.535 7 K HA 0.476 4.796 4.320 0.000 0.000 0.242 7 K C -0.538 176.132 176.600 0.118 0.000 1.210 7 K CA 0.183 56.520 56.287 0.083 0.000 1.178 7 K CB 0.114 32.646 32.500 0.053 0.000 1.778 7 K HN 0.495 nan 8.250 nan 0.000 0.372 8 G N -0.484 108.389 108.800 0.122 0.000 3.069 8 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 8 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 8 G C 0.229 175.212 174.900 0.138 0.000 1.161 8 G CA -0.648 44.519 45.100 0.111 0.000 0.804 8 G HN 0.050 nan 8.290 nan 0.000 0.608 9 V N 3.622 123.501 119.914 -0.057 0.000 3.284 9 V HA -0.039 4.081 4.120 0.000 0.000 0.273 9 V C 2.199 177.848 176.094 -0.742 0.000 1.178 9 V CA 2.282 64.354 62.300 -0.380 0.000 1.177 9 V CB -2.091 29.566 31.823 -0.276 0.000 0.793 9 V HN 2.030 nan 8.190 nan 0.000 0.536 10 F N -2.529 117.433 119.950 0.020 0.000 3.100 10 F HA -0.295 4.232 4.527 0.000 0.000 0.274 10 F C 0.675 176.498 175.800 0.038 0.000 0.910 10 F CA 0.503 58.518 58.000 0.025 0.000 0.932 10 F CB -2.271 36.743 39.000 0.024 0.000 1.007 10 F HN 0.100 nan 8.300 nan 0.000 0.609 11 V N 0.677 120.529 119.914 -0.103 0.000 3.950 11 V HA 0.243 4.363 4.120 0.000 0.000 0.265 11 V C 0.710 176.845 176.094 0.068 0.000 0.909 11 V CA 0.612 62.885 62.300 -0.045 0.000 0.910 11 V CB 0.865 32.635 31.823 -0.090 0.000 1.213 11 V HN 0.396 nan 8.190 nan 0.000 0.409 12 D N -0.880 119.578 120.400 0.096 0.000 2.601 12 D HA 0.400 5.040 4.640 0.000 0.000 0.230 12 D C 0.086 176.487 176.300 0.168 0.000 1.106 12 D CA -0.405 53.695 54.000 0.165 0.000 0.873 12 D CB 1.787 42.806 40.800 0.365 0.000 1.515 12 D HN 0.519 nan 8.370 nan 0.000 0.468 13 D N -0.785 119.699 120.400 0.141 0.000 2.259 13 D HA -0.081 4.559 4.640 0.000 0.000 0.216 13 D C 1.529 177.945 176.300 0.193 0.000 0.961 13 D CA 0.655 54.719 54.000 0.107 0.000 0.878 13 D CB -0.100 40.715 40.800 0.025 0.000 1.009 13 D HN 0.656 nan 8.370 nan 0.000 0.490 14 H N -0.144 118.933 119.070 0.013 0.000 2.554 14 H HA -0.016 4.540 4.556 0.000 0.000 0.290 14 H C 1.332 176.670 175.328 0.017 0.000 1.058 14 H CA 0.218 56.274 56.048 0.013 0.000 1.224 14 H CB 0.264 30.037 29.762 0.017 0.000 1.359 14 H HN 0.088 nan 8.280 nan 0.000 0.589 15 L N -0.048 121.248 121.223 0.122 0.000 2.758 15 L HA 0.089 4.429 4.340 0.000 0.000 0.234 15 L C 2.298 179.170 176.870 0.004 0.000 1.049 15 L CA 0.247 55.083 54.840 -0.008 0.000 0.908 15 L CB -0.732 41.286 42.059 -0.069 0.000 1.362 15 L HN 0.336 nan 8.230 nan 0.000 0.499 16 L N 0.767 122.013 121.223 0.039 0.000 1.990 16 L HA -0.249 4.091 4.340 0.000 0.000 0.213 16 L C 2.328 179.194 176.870 -0.007 0.000 1.072 16 L CA 1.806 56.651 54.840 0.008 0.000 0.755 16 L CB 0.015 42.086 42.059 0.021 0.000 0.889 16 L HN 0.310 nan 8.230 nan 0.000 0.432 17 E N -0.257 119.949 120.200 0.011 0.000 2.118 17 E HA -0.295 4.055 4.350 0.000 0.000 0.195 17 E C 1.878 178.466 176.600 -0.020 0.000 0.992 17 E CA 1.224 57.624 56.400 0.000 0.000 0.804 17 E CB -0.081 29.629 29.700 0.016 0.000 0.741 17 E HN 0.231 nan 8.360 nan 0.000 0.458 18 K N 0.610 120.995 120.400 -0.025 0.000 2.555 18 K HA -0.048 4.272 4.320 0.000 0.000 0.193 18 K C 1.240 177.777 176.600 -0.105 0.000 1.032 18 K CA 0.436 56.692 56.287 -0.052 0.000 1.004 18 K CB 0.292 32.764 32.500 -0.047 0.000 0.804 18 K HN -0.022 nan 8.250 nan 0.000 0.496 19 V N -0.374 119.474 119.914 -0.109 0.000 2.627 19 V HA -0.013 4.107 4.120 0.000 0.000 0.239 19 V C 1.836 177.854 176.094 -0.127 0.000 1.077 19 V CA 0.494 62.684 62.300 -0.184 0.000 1.103 19 V CB -0.357 31.379 31.823 -0.145 0.000 0.802 19 V HN 0.123 nan 8.190 nan 0.000 0.482 20 L N 1.490 122.677 121.223 -0.060 0.000 2.351 20 L HA -0.208 4.132 4.340 0.000 0.000 0.220 20 L C 2.491 179.348 176.870 -0.022 0.000 1.127 20 L CA 1.985 56.809 54.840 -0.026 0.000 0.786 20 L CB -0.690 41.360 42.059 -0.015 0.000 0.914 20 L HN 0.651 nan 8.230 nan 0.000 0.443 21 E N -0.581 119.597 120.200 -0.037 0.000 2.250 21 E HA -0.085 4.265 4.350 0.000 0.000 0.192 21 E C 2.052 178.639 176.600 -0.022 0.000 0.986 21 E CA 0.180 56.566 56.400 -0.024 0.000 0.849 21 E CB -0.016 29.669 29.700 -0.025 0.000 0.797 21 E HN 0.309 nan 8.360 nan 0.000 0.482 22 L N 1.561 122.751 121.223 -0.055 0.000 2.313 22 L HA 0.056 4.396 4.340 0.000 0.000 0.214 22 L C 1.592 178.505 176.870 0.070 0.000 1.119 22 L CA 0.843 55.664 54.840 -0.032 0.000 0.809 22 L CB -0.906 41.046 42.059 -0.178 0.000 0.933 22 L HN 0.269 nan 8.230 nan 0.000 0.449 23 N N 0.547 119.286 118.700 0.065 0.000 2.457 23 N HA -0.011 4.729 4.740 0.000 0.000 0.180 23 N C 0.798 176.342 175.510 0.057 0.000 1.050 23 N CA 0.381 53.496 53.050 0.108 0.000 0.906 23 N CB 0.541 39.083 38.487 0.092 0.000 0.968 23 N HN 0.138 nan 8.380 nan 0.000 0.445 24 A N 0.899 123.739 122.820 0.034 0.000 2.253 24 A HA 0.468 4.788 4.320 0.000 0.000 0.316 24 A C 0.543 178.140 177.584 0.022 0.000 1.327 24 A CA -0.304 51.747 52.037 0.022 0.000 0.917 24 A CB 0.346 19.353 19.000 0.012 0.000 1.162 24 A HN 0.228 nan 8.150 nan 0.000 0.535 25 K N 1.369 121.783 120.400 0.023 0.000 3.567 25 K HA -0.146 4.174 4.320 0.000 0.000 0.263 25 K C 0.686 177.303 176.600 0.028 0.000 0.932 25 K CA 0.832 57.132 56.287 0.020 0.000 1.141 25 K CB -1.747 30.763 32.500 0.016 0.000 1.255 25 K HN 2.415 nan 8.250 nan 0.000 0.577 26 G N 2.175 111.001 108.800 0.043 0.000 2.502 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 26 G C -0.218 174.716 174.900 0.057 0.000 1.021 26 G CA 0.954 46.089 45.100 0.057 0.000 1.333 26 G HN 0.327 nan 8.290 nan 0.000 0.508 27 E N 0.628 120.871 120.200 0.072 0.000 3.552 27 E HA 0.643 4.993 4.350 0.000 0.000 0.264 27 E C 1.416 178.064 176.600 0.080 0.000 1.170 27 E CA -0.756 55.677 56.400 0.056 0.000 1.313 27 E CB 0.572 30.292 29.700 0.034 0.000 1.522 27 E HN 0.203 nan 8.360 nan 0.000 0.653 28 K N 0.163 120.600 120.400 0.061 0.000 3.054 28 K HA 0.144 4.464 4.320 0.000 0.000 0.348 28 K C 0.805 177.472 176.600 0.112 0.000 1.024 28 K CA 0.517 56.847 56.287 0.071 0.000 1.316 28 K CB -0.011 32.514 32.500 0.041 0.000 1.328 28 K HN 0.429 nan 8.250 nan 0.000 0.534 29 R N -1.244 119.302 120.500 0.078 0.000 2.110 29 R HA 0.158 4.498 4.340 0.000 0.000 0.136 29 R C 0.250 176.565 176.300 0.024 0.000 0.787 29 R CA -0.146 55.999 56.100 0.075 0.000 1.827 29 R CB -1.355 29.052 30.300 0.179 0.000 1.418 29 R HN 0.299 nan 8.270 nan 0.000 0.467 30 L N 2.948 124.184 121.223 0.021 0.000 2.865 30 L HA 0.183 4.523 4.340 0.000 0.000 0.283 30 L C -0.372 176.480 176.870 -0.030 0.000 1.101 30 L CA 0.660 55.499 54.840 -0.002 0.000 1.061 30 L CB -0.053 42.007 42.059 0.002 0.000 1.437 30 L HN 0.422 nan 8.230 nan 0.000 0.460 31 I N 4.366 124.903 120.570 -0.055 0.000 2.969 31 I HA 0.406 4.576 4.170 0.000 0.000 0.307 31 I C -1.106 174.917 176.117 -0.157 0.000 1.149 31 I CA -1.036 60.216 61.300 -0.081 0.000 1.008 31 I CB 1.962 39.920 38.000 -0.070 0.000 1.232 31 I HN 0.445 nan 8.210 nan 0.000 0.435 32 K N 3.711 124.008 120.400 -0.173 0.000 2.244 32 K HA 0.569 4.889 4.320 0.000 0.000 0.260 32 K C -1.078 175.414 176.600 -0.179 0.000 0.951 32 K CA -0.610 55.457 56.287 -0.367 0.000 0.826 32 K CB 2.076 34.358 32.500 -0.364 0.000 1.108 32 K HN 0.523 nan 8.250 nan 0.000 0.433 33 T N 0.733 115.098 114.554 -0.315 0.000 2.940 33 T HA 0.405 4.755 4.350 0.000 0.000 0.288 33 T C -0.258 174.318 174.700 -0.207 0.000 1.045 33 T CA -0.647 61.387 62.100 -0.111 0.000 1.018 33 T CB 1.131 69.953 68.868 -0.078 0.000 1.151 33 T HN 0.661 nan 8.240 nan 0.000 0.529 34 W N 1.062 122.358 121.300 -0.007 0.000 0.985 34 W HA 0.148 4.808 4.660 -0.000 0.000 0.171 34 W C 0.267 176.823 176.519 0.062 0.000 0.701 34 W CA -0.367 57.001 57.345 0.040 0.000 0.807 34 W CB 0.094 29.543 29.460 -0.019 0.000 0.801 34 W HN 0.697 nan 8.180 nan 0.000 0.401 35 S N 0.352 116.172 115.700 0.199 0.000 2.080 35 S HA 0.236 4.706 4.470 0.000 0.000 0.162 35 S C 0.913 175.601 174.600 0.147 0.000 1.618 35 S CA -0.652 57.661 58.200 0.188 0.000 1.200 35 S CB 0.104 63.419 63.200 0.193 0.000 1.135 35 S HN 0.326 nan 8.310 nan 0.000 0.455 36 R N 1.334 121.921 120.500 0.144 0.000 2.307 36 R HA 0.091 4.431 4.340 0.000 0.000 0.199 36 R C 1.315 177.700 176.300 0.142 0.000 1.000 36 R CA 0.181 56.358 56.100 0.128 0.000 1.023 36 R CB -0.353 30.012 30.300 0.109 0.000 0.908 36 R HN 0.436 nan 8.270 nan 0.000 0.473 37 R N 1.545 122.140 120.500 0.158 0.000 2.092 37 R HA -0.019 4.321 4.340 0.000 0.000 0.231 37 R C 1.187 177.625 176.300 0.230 0.000 1.119 37 R CA 1.112 57.317 56.100 0.175 0.000 0.970 37 R CB -0.260 30.141 30.300 0.169 0.000 0.864 37 R HN 0.304 nan 8.270 nan 0.000 0.440 38 S N 0.123 115.940 115.700 0.195 0.000 2.617 38 S HA 0.198 4.668 4.470 0.000 0.000 0.259 38 S C 0.453 175.106 174.600 0.087 0.000 1.301 38 S CA -0.713 57.577 58.200 0.150 0.000 0.984 38 S CB 1.377 64.640 63.200 0.104 0.000 0.954 38 S HN 0.052 nan 8.310 nan 0.000 0.572 39 T N 0.595 115.099 114.554 -0.082 0.000 2.923 39 T HA 0.657 5.007 4.350 0.000 0.000 0.282 39 T C 0.003 174.666 174.700 -0.062 0.000 1.137 39 T CA -0.638 61.400 62.100 -0.104 0.000 0.958 39 T CB -0.057 68.599 68.868 -0.353 0.000 1.961 39 T HN 0.995 nan 8.240 nan 0.000 0.586 40 I N -1.110 119.415 120.570 -0.074 0.000 2.580 40 I HA 0.447 4.617 4.170 0.000 0.000 0.268 40 I C -0.807 175.269 176.117 -0.068 0.000 1.261 40 I CA -0.902 60.364 61.300 -0.057 0.000 1.115 40 I CB 0.260 38.241 38.000 -0.032 0.000 1.387 40 I HN 0.228 nan 8.210 nan 0.000 0.474 41 V N 5.414 125.280 119.914 -0.079 0.000 3.083 41 V HA 0.468 4.588 4.120 0.000 0.000 0.306 41 V C -1.493 174.571 176.094 -0.050 0.000 1.077 41 V CA -1.244 61.015 62.300 -0.069 0.000 1.073 41 V CB 1.508 33.287 31.823 -0.073 0.000 1.081 41 V HN 0.593 nan 8.190 nan 0.000 0.474 42 P HA -0.064 nan 4.420 nan 0.000 0.274 42 P C 0.257 177.543 177.300 -0.023 0.000 1.224 42 P CA 0.803 63.881 63.100 -0.037 0.000 0.803 42 P CB 0.165 31.847 31.700 -0.031 0.000 0.876 43 E N -1.824 118.366 120.200 -0.017 0.000 4.332 43 E HA -0.188 4.162 4.350 0.000 0.000 0.369 43 E C 0.266 176.912 176.600 0.077 0.000 0.639 43 E CA 0.475 56.885 56.400 0.017 0.000 1.475 43 E CB -1.360 28.353 29.700 0.022 0.000 1.808 43 E HN 0.236 nan 8.360 nan 0.000 0.370 44 M N -0.265 119.353 119.600 0.030 0.000 2.393 44 M HA 0.172 4.652 4.480 0.000 0.000 0.270 44 M C 0.353 176.561 176.300 -0.152 0.000 1.127 44 M CA 0.617 55.979 55.300 0.102 0.000 1.104 44 M CB 1.089 33.697 32.600 0.014 0.000 1.523 44 M HN 0.162 nan 8.290 nan 0.000 0.546 45 V N 0.521 120.324 119.914 -0.185 0.000 2.620 45 V HA 0.372 4.492 4.120 0.000 0.000 0.250 45 V C 0.952 176.874 176.094 -0.286 0.000 0.990 45 V CA 0.956 63.111 62.300 -0.242 0.000 1.196 45 V CB -1.915 29.829 31.823 -0.132 0.000 1.075 45 V HN 0.723 nan 8.190 nan 0.000 0.473 46 G N 2.532 111.084 108.800 -0.414 0.000 3.033 46 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 46 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 46 G C 0.096 174.890 174.900 -0.178 0.000 1.006 46 G CA -0.051 44.936 45.100 -0.189 0.000 0.808 46 G HN 0.770 nan 8.290 nan 0.000 0.499 47 H N 1.192 120.177 119.070 -0.142 0.000 2.505 47 H HA 0.684 5.240 4.556 -0.000 0.000 0.358 47 H C 0.261 175.514 175.328 -0.125 0.000 1.304 47 H CA 1.079 57.077 56.048 -0.083 0.000 1.393 47 H CB 1.283 30.991 29.762 -0.089 0.000 1.591 47 H HN 0.416 nan 8.280 nan 0.000 0.595 48 T N -0.914 113.707 114.554 0.111 0.000 2.971 48 T HA 0.588 4.938 4.350 0.000 0.000 0.304 48 T C -0.165 174.541 174.700 0.011 0.000 1.038 48 T CA -0.985 61.149 62.100 0.056 0.000 1.007 48 T CB 0.546 69.492 68.868 0.131 0.000 1.055 48 T HN 0.570 nan 8.240 nan 0.000 0.451 49 I N -0.053 120.505 120.570 -0.020 0.000 2.465 49 I HA 0.846 5.016 4.170 0.000 0.000 0.291 49 I C 0.125 176.210 176.117 -0.053 0.000 1.014 49 I CA -1.675 59.596 61.300 -0.049 0.000 1.093 49 I CB 1.915 39.884 38.000 -0.052 0.000 1.267 49 I HN 0.794 nan 8.210 nan 0.000 0.431 50 A N 6.413 129.168 122.820 -0.109 0.000 2.990 50 A HA 0.473 4.793 4.320 0.000 0.000 0.282 50 A C 0.241 177.782 177.584 -0.073 0.000 1.688 50 A CA -0.378 51.598 52.037 -0.102 0.000 1.391 50 A CB -0.853 18.000 19.000 -0.245 0.000 1.112 50 A HN 0.598 nan 8.150 nan 0.000 0.588 51 V N 2.680 122.584 119.914 -0.017 0.000 2.557 51 V HA -0.081 4.039 4.120 0.000 0.000 0.301 51 V C 0.452 176.563 176.094 0.029 0.000 1.026 51 V CA 0.397 62.696 62.300 -0.003 0.000 1.137 51 V CB -0.567 31.276 31.823 0.035 0.000 0.917 51 V HN 0.685 nan 8.190 nan 0.000 0.484 52 Y N 5.224 125.401 120.300 -0.206 0.000 2.295 52 Y HA 0.369 4.919 4.550 0.000 0.000 0.331 52 Y C 1.032 176.856 175.900 -0.128 0.000 1.311 52 Y CA -0.410 57.535 58.100 -0.258 0.000 1.430 52 Y CB 1.247 39.386 38.460 -0.534 0.000 1.339 52 Y HN 0.831 nan 8.280 nan 0.000 0.552 53 N N -0.705 117.671 118.700 -0.540 0.000 1.997 53 N HA 0.251 4.991 4.740 0.000 0.000 0.225 53 N C 0.395 175.664 175.510 -0.403 0.000 1.383 53 N CA 0.334 53.191 53.050 -0.321 0.000 0.770 53 N CB 0.993 39.339 38.487 -0.235 0.000 1.178 53 N HN 0.860 nan 8.380 nan 0.000 0.515 54 G N 0.433 108.733 108.800 -0.834 0.000 2.253 54 G HA2 -0.314 3.646 3.960 0.000 0.000 0.209 54 G HA3 -0.314 3.646 3.960 0.000 0.000 0.209 54 G C 0.635 175.264 174.900 -0.452 0.000 0.997 54 G CA 0.425 45.287 45.100 -0.398 0.000 0.640 54 G HN 0.481 nan 8.290 nan 0.000 0.496 55 K N 0.085 120.075 120.400 -0.684 0.000 2.412 55 K HA 0.336 4.656 4.320 0.000 0.000 0.201 55 K C 1.050 177.451 176.600 -0.332 0.000 1.275 55 K CA 1.138 57.218 56.287 -0.345 0.000 0.910 55 K CB 0.295 32.667 32.500 -0.213 0.000 1.346 55 K HN 0.643 nan 8.250 nan 0.000 0.490 56 Q N -1.148 118.348 119.800 -0.506 0.000 2.832 56 Q HA 0.292 4.632 4.340 0.000 0.000 0.331 56 Q C -1.202 174.601 176.000 -0.328 0.000 0.833 56 Q CA -1.065 54.564 55.803 -0.291 0.000 0.794 56 Q CB 1.071 29.730 28.738 -0.131 0.000 1.387 56 Q HN 0.012 nan 8.270 nan 0.000 0.508 57 H N -0.085 118.996 119.070 0.019 0.000 2.502 57 H HA 0.385 4.941 4.556 0.000 0.000 0.327 57 H C -0.637 174.662 175.328 -0.049 0.000 1.099 57 H CA -0.423 55.608 56.048 -0.027 0.000 1.323 57 H CB 1.713 31.449 29.762 -0.044 0.000 1.450 57 H HN 0.324 nan 8.280 nan 0.000 0.502 58 V N 6.102 126.060 119.914 0.073 0.000 2.218 58 V HA 0.131 4.251 4.120 0.000 0.000 0.261 58 V C -2.065 174.055 176.094 0.043 0.000 1.142 58 V CA -1.631 60.690 62.300 0.035 0.000 0.965 58 V CB 0.185 32.019 31.823 0.018 0.000 1.190 58 V HN 0.551 nan 8.190 nan 0.000 0.478 59 P HA -0.056 nan 4.420 nan 0.000 0.247 59 P C -0.369 176.961 177.300 0.051 0.000 1.147 59 P CA 0.889 64.013 63.100 0.040 0.000 0.964 59 P CB 0.213 31.936 31.700 0.038 0.000 0.944 60 V N 6.357 126.300 119.914 0.049 0.000 2.378 60 V HA 0.331 4.451 4.120 0.000 0.000 0.288 60 V C -0.273 175.855 176.094 0.058 0.000 1.016 60 V CA -0.900 61.434 62.300 0.056 0.000 0.840 60 V CB 0.512 32.363 31.823 0.047 0.000 0.994 60 V HN 0.270 nan 8.190 nan 0.000 0.431 61 Y N 6.664 126.939 120.300 -0.042 0.000 2.262 61 Y HA 0.544 5.094 4.550 -0.000 0.000 0.402 61 Y C 0.100 175.943 175.900 -0.095 0.000 1.320 61 Y CA 0.012 58.081 58.100 -0.053 0.000 1.895 61 Y CB 0.716 39.147 38.460 -0.048 0.000 1.662 61 Y HN 0.627 nan 8.280 nan 0.000 0.671 62 I N 2.098 122.039 120.570 -1.048 0.000 2.686 62 I HA 0.138 4.308 4.170 0.000 0.000 0.280 62 I C -0.863 174.841 176.117 -0.688 0.000 1.322 62 I CA 0.011 60.901 61.300 -0.682 0.000 1.107 62 I CB 0.945 38.658 38.000 -0.478 0.000 1.366 62 I HN 0.729 nan 8.210 nan 0.000 0.443 63 T N 4.274 118.653 114.554 -0.292 0.000 2.867 63 T HA 0.414 4.764 4.350 0.000 0.000 0.286 63 T C 0.552 175.179 174.700 -0.121 0.000 1.022 63 T CA 0.194 62.228 62.100 -0.109 0.000 0.933 63 T CB 0.863 69.750 68.868 0.032 0.000 1.280 63 T HN 0.785 nan 8.240 nan 0.000 0.566 64 E N 0.765 120.932 120.200 -0.056 0.000 4.517 64 E HA 0.166 4.516 4.350 0.000 0.000 0.408 64 E C 1.276 177.865 176.600 -0.019 0.000 1.456 64 E CA 0.106 56.480 56.400 -0.044 0.000 2.449 64 E CB -0.008 29.679 29.700 -0.022 0.000 1.556 64 E HN 0.810 nan 8.360 nan 0.000 0.781 65 N N 0.358 119.062 118.700 0.006 0.000 2.440 65 N HA -0.385 4.355 4.740 0.000 0.000 0.217 65 N C 0.939 176.506 175.510 0.096 0.000 0.427 65 N CA 2.703 55.779 53.050 0.044 0.000 3.786 65 N CB -1.925 36.594 38.487 0.052 0.000 0.843 65 N HN 0.745 nan 8.380 nan 0.000 0.302 66 M N 1.196 120.848 119.600 0.087 0.000 3.759 66 M HA 0.387 4.867 4.480 0.000 0.000 0.190 66 M C 1.365 177.738 176.300 0.121 0.000 1.478 66 M CA 0.166 55.582 55.300 0.194 0.000 1.691 66 M CB 0.128 32.690 32.600 -0.063 0.000 1.113 66 M HN 0.295 nan 8.290 nan 0.000 0.542 67 V N -1.646 118.320 119.914 0.086 0.000 2.627 67 V HA 0.341 4.461 4.120 0.000 0.000 0.239 67 V C 1.591 177.650 176.094 -0.057 0.000 1.077 67 V CA 1.091 63.388 62.300 -0.006 0.000 1.103 67 V CB -1.031 30.770 31.823 -0.038 0.000 0.802 67 V HN 0.586 nan 8.190 nan 0.000 0.482 68 G N 1.862 110.541 108.800 -0.201 0.000 3.356 68 G HA2 0.234 4.194 3.960 0.000 0.000 0.239 68 G HA3 0.234 4.194 3.960 0.000 0.000 0.239 68 G C 0.101 174.688 174.900 -0.522 0.000 1.252 68 G CA 0.017 44.928 45.100 -0.314 0.000 1.611 68 G HN 0.685 nan 8.290 nan 0.000 0.580 69 H N -0.252 118.905 119.070 0.146 0.000 2.930 69 H HA 0.291 4.847 4.556 0.000 0.000 0.371 69 H C 0.039 175.515 175.328 0.247 0.000 1.169 69 H CA -0.896 55.287 56.048 0.225 0.000 1.157 69 H CB 1.958 31.962 29.762 0.403 0.000 1.789 69 H HN -0.006 nan 8.280 nan 0.000 0.547 70 K N 1.100 121.693 120.400 0.322 0.000 2.797 70 K HA 0.114 4.434 4.320 0.000 0.000 0.307 70 K C 1.451 178.242 176.600 0.318 0.000 1.072 70 K CA -0.213 56.222 56.287 0.248 0.000 0.981 70 K CB 0.204 32.818 32.500 0.190 0.000 1.078 70 K HN 0.432 nan 8.250 nan 0.000 0.459 71 L N -0.863 120.503 121.223 0.237 0.000 2.590 71 L HA 0.127 4.467 4.340 0.000 0.000 0.181 71 L C 2.296 179.303 176.870 0.228 0.000 1.134 71 L CA 0.901 55.894 54.840 0.255 0.000 0.850 71 L CB -0.866 41.281 42.059 0.146 0.000 1.172 71 L HN 0.751 nan 8.230 nan 0.000 0.498 72 G N -0.146 108.728 108.800 0.122 0.000 2.479 72 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 72 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 72 G C 1.213 176.106 174.900 -0.011 0.000 1.115 72 G CA 0.582 45.719 45.100 0.062 0.000 0.757 72 G HN 0.419 nan 8.290 nan 0.000 0.560 73 E N -0.681 119.465 120.200 -0.091 0.000 2.533 73 E HA 0.036 4.386 4.350 0.000 0.000 0.201 73 E C 0.216 176.368 176.600 -0.747 0.000 1.097 73 E CA 0.117 56.290 56.400 -0.378 0.000 0.887 73 E CB -0.108 29.326 29.700 -0.443 0.000 0.855 73 E HN 0.510 nan 8.360 nan 0.000 0.540 74 F N -0.907 119.041 119.950 -0.003 0.000 2.901 74 F HA 0.379 4.906 4.527 0.000 0.000 0.329 74 F C -0.087 175.709 175.800 -0.008 0.000 1.185 74 F CA -0.288 57.706 58.000 -0.009 0.000 1.114 74 F CB 1.497 40.495 39.000 -0.004 0.000 1.199 74 F HN 0.005 nan 8.300 nan 0.000 0.513 75 A N 1.571 124.442 122.820 0.085 0.000 3.124 75 A HA 0.485 4.805 4.320 0.000 0.000 0.295 75 A C -2.715 174.864 177.584 -0.008 0.000 1.199 75 A CA -1.003 51.059 52.037 0.042 0.000 0.845 75 A CB 0.080 19.107 19.000 0.045 0.000 1.381 75 A HN -0.073 nan 8.150 nan 0.000 0.537 76 P HA 0.111 nan 4.420 nan 0.000 0.270 76 P C 0.616 177.890 177.300 -0.044 0.000 1.221 76 P CA 0.754 63.832 63.100 -0.036 0.000 0.788 76 P CB 0.690 32.371 31.700 -0.031 0.000 0.904 77 T N -3.605 110.923 114.554 -0.043 0.000 2.975 77 T HA 0.173 4.523 4.350 0.000 0.000 0.261 77 T C 0.753 175.430 174.700 -0.038 0.000 0.984 77 T CA -0.316 61.753 62.100 -0.051 0.000 0.911 77 T CB 0.200 69.041 68.868 -0.044 0.000 1.127 77 T HN 0.193 nan 8.240 nan 0.000 0.514 78 R N 2.715 123.199 120.500 -0.027 0.000 2.202 78 R HA 0.459 4.799 4.340 0.000 0.000 0.334 78 R C -0.722 175.585 176.300 0.012 0.000 1.036 78 R CA -0.117 55.975 56.100 -0.013 0.000 0.878 78 R CB 0.601 30.885 30.300 -0.027 0.000 1.067 78 R HN 0.157 nan 8.270 nan 0.000 0.457 79 T N 4.757 119.324 114.554 0.022 0.000 2.762 79 T HA 0.340 4.690 4.350 0.000 0.000 0.303 79 T C -0.855 173.905 174.700 0.100 0.000 0.977 79 T CA -0.294 61.827 62.100 0.036 0.000 0.961 79 T CB -0.060 68.808 68.868 0.001 0.000 0.944 79 T HN 0.480 nan 8.240 nan 0.000 0.481 80 Y N 2.626 122.887 120.300 -0.066 0.000 2.480 80 Y HA 0.571 5.121 4.550 -0.000 0.000 0.329 80 Y C -0.124 175.728 175.900 -0.080 0.000 1.127 80 Y CA -1.212 56.832 58.100 -0.092 0.000 1.037 80 Y CB 1.408 39.809 38.460 -0.098 0.000 1.320 80 Y HN 0.336 nan 8.280 nan 0.000 0.446 81 R N 2.965 123.049 120.500 -0.694 0.000 2.435 81 R HA 0.684 5.024 4.340 0.000 0.000 0.221 81 R C 0.095 175.924 176.300 -0.786 0.000 0.885 81 R CA 0.952 56.722 56.100 -0.550 0.000 1.018 81 R CB 0.930 31.060 30.300 -0.283 0.000 1.259 81 R HN 1.096 nan 8.270 nan 0.000 0.597 82 G N -2.187 105.895 108.800 -1.196 0.000 2.393 82 G HA2 0.180 4.140 3.960 0.000 0.000 0.264 82 G HA3 0.180 4.140 3.960 0.000 0.000 0.264 82 G C -0.830 173.744 174.900 -0.543 0.000 1.221 82 G CA -0.067 44.599 45.100 -0.724 0.000 0.912 82 G HN 0.105 nan 8.290 nan 0.000 0.483 83 H N -1.366 117.630 119.070 -0.124 0.000 1.690 83 H HA 0.312 4.868 4.556 0.000 0.000 0.146 83 H C 1.136 176.452 175.328 -0.021 0.000 1.057 83 H CA 0.990 57.025 56.048 -0.021 0.000 1.041 83 H CB 0.867 30.671 29.762 0.070 0.000 0.775 83 H HN 0.857 nan 8.280 nan 0.000 0.305 84 G N 1.285 110.165 108.800 0.133 0.000 3.107 84 G HA2 0.428 4.388 3.960 0.000 0.000 0.232 84 G HA3 0.428 4.388 3.960 0.000 0.000 0.232 84 G C -0.238 174.678 174.900 0.027 0.000 1.339 84 G CA -0.484 44.654 45.100 0.064 0.000 1.033 84 G HN 0.145 nan 8.290 nan 0.000 0.567 85 K N -0.893 119.517 120.400 0.017 0.000 2.502 85 K HA 0.618 4.938 4.320 0.000 0.000 0.252 85 K C -0.940 175.665 176.600 0.008 0.000 1.043 85 K CA -0.650 55.641 56.287 0.006 0.000 0.999 85 K CB 1.788 34.290 32.500 0.003 0.000 1.343 85 K HN 0.549 nan 8.250 nan 0.000 0.513 86 E N -0.737 119.465 120.200 0.003 0.000 2.705 86 E HA 0.277 4.627 4.350 0.000 0.000 0.373 86 E C -1.954 174.647 176.600 0.001 0.000 1.071 86 E CA -0.164 56.238 56.400 0.004 0.000 0.790 86 E CB 0.257 29.960 29.700 0.006 0.000 1.478 86 E HN 0.691 nan 8.360 nan 0.000 0.391 87 A N 1.867 124.687 122.820 0.001 0.000 3.410 87 A HA 0.714 5.034 4.320 0.000 0.000 0.276 87 A C -0.254 177.330 177.584 -0.000 0.000 0.995 87 A CA 0.403 52.440 52.037 -0.001 0.000 0.934 87 A CB 0.525 19.523 19.000 -0.002 0.000 1.191 87 A HN 0.476 nan 8.150 nan 0.000 0.511 88 K N 0.000 120.400 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 nan 56.287 nan 0.000 0.838 88 K CB 0.000 nan 32.500 nan 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543