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 1is8_1_K DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 P HA 0.039 nan 4.420 nan 0.000 0.224 2 P C -0.265 177.020 177.300 -0.025 0.000 1.157 2 P CA 1.101 64.132 63.100 -0.116 0.000 0.799 2 P CB 0.373 31.981 31.700 -0.154 0.000 0.809 3 Y N -0.201 120.262 120.300 0.271 0.000 2.387 3 Y HA 0.490 5.040 4.550 -0.000 0.000 0.330 3 Y C 0.353 176.368 175.900 0.192 0.000 1.133 3 Y CA -0.967 57.294 58.100 0.269 0.000 1.152 3 Y CB 1.296 39.873 38.460 0.194 0.000 1.215 3 Y HN -0.225 nan 8.280 nan 0.000 0.466 4 L N 3.414 124.836 121.223 0.331 0.000 2.422 4 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 4 L C -1.638 175.308 176.870 0.126 0.000 0.984 4 L CA -0.665 54.238 54.840 0.106 0.000 0.819 4 L CB 2.076 44.014 42.059 -0.200 0.000 1.330 4 L HN 0.517 nan 8.230 nan 0.000 0.410 5 L N 5.491 126.767 121.223 0.088 0.000 2.406 5 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 5 L C -0.639 176.297 176.870 0.109 0.000 0.980 5 L CA -0.537 54.370 54.840 0.112 0.000 0.831 5 L CB 1.770 43.884 42.059 0.092 0.000 1.253 5 L HN 0.587 nan 8.230 nan 0.000 0.406 6 I N 0.684 121.354 120.570 0.168 0.000 3.002 6 I HA 0.959 5.129 4.170 -0.000 0.000 0.310 6 I C -0.343 175.963 176.117 0.315 0.000 1.087 6 I CA -0.396 61.011 61.300 0.178 0.000 1.017 6 I CB 2.472 40.526 38.000 0.089 0.000 1.226 6 I HN 0.631 nan 8.210 nan 0.000 0.443 7 S N 1.632 117.506 115.700 0.290 0.000 2.611 7 S HA 0.741 5.211 4.470 -0.000 0.000 0.268 7 S C -0.808 173.964 174.600 0.288 0.000 1.156 7 S CA -0.569 57.833 58.200 0.338 0.000 0.817 7 S CB 1.813 65.120 63.200 0.179 0.000 1.122 7 S HN 1.041 nan 8.310 nan 0.000 0.466 8 T N 0.020 114.744 114.554 0.283 0.000 2.843 8 T HA 0.610 4.960 4.350 -0.000 0.000 0.302 8 T C -1.978 172.799 174.700 0.129 0.000 1.232 8 T CA -0.434 61.786 62.100 0.201 0.000 1.009 8 T CB 1.959 70.970 68.868 0.237 0.000 1.254 8 T HN 0.754 nan 8.240 nan 0.000 0.504 9 Q N 1.628 121.480 119.800 0.088 0.000 2.399 9 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 9 Q C 0.751 176.778 176.000 0.044 0.000 1.098 9 Q CA -0.865 54.970 55.803 0.053 0.000 0.827 9 Q CB 2.454 31.213 28.738 0.035 0.000 1.386 9 Q HN 0.787 nan 8.270 nan 0.000 0.443 10 I N -1.702 118.885 120.570 0.029 0.000 4.352 10 I HA -0.426 3.744 4.170 -0.000 0.000 0.074 10 I C 0.239 176.374 176.117 0.031 0.000 0.580 10 I CA 1.580 62.894 61.300 0.023 0.000 1.060 10 I CB -0.688 37.323 38.000 0.019 0.000 0.947 10 I HN 0.553 nan 8.210 nan 0.000 0.174 11 R N 0.617 121.144 120.500 0.045 0.000 2.673 11 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 11 R C 0.364 176.712 176.300 0.081 0.000 0.991 11 R CA -0.341 55.790 56.100 0.052 0.000 0.896 11 R CB 1.692 32.016 30.300 0.041 0.000 1.201 11 R HN 0.438 nan 8.270 nan 0.000 0.457 12 M N 0.267 119.925 119.600 0.097 0.000 2.514 12 M HA 0.122 4.602 4.480 -0.000 0.000 0.258 12 M C 0.709 177.073 176.300 0.106 0.000 1.119 12 M CA 1.002 56.390 55.300 0.147 0.000 1.111 12 M CB 0.202 32.919 32.600 0.196 0.000 1.390 12 M HN 0.264 nan 8.290 nan 0.000 0.475 13 E N 1.518 121.761 120.200 0.071 0.000 2.476 13 E HA 0.189 4.539 4.350 -0.000 0.000 0.191 13 E C 0.162 176.784 176.600 0.037 0.000 1.064 13 E CA 0.095 56.524 56.400 0.048 0.000 0.866 13 E CB 0.158 29.881 29.700 0.039 0.000 0.952 13 E HN 0.390 nan 8.360 nan 0.000 0.492 14 V N -0.472 119.468 119.914 0.044 0.000 3.087 14 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 14 V C 0.062 176.183 176.094 0.046 0.000 1.187 14 V CA -0.303 62.019 62.300 0.037 0.000 0.999 14 V CB 1.976 33.819 31.823 0.033 0.000 1.049 14 V HN 0.190 nan 8.190 nan 0.000 0.431 15 G N 3.902 112.728 108.800 0.043 0.000 2.508 15 G HA2 0.585 4.545 3.960 -0.000 0.000 0.278 15 G HA3 0.585 4.545 3.960 -0.000 0.000 0.278 15 G C -2.410 172.523 174.900 0.054 0.000 1.389 15 G CA -0.872 44.262 45.100 0.057 0.000 1.050 15 G HN 0.718 nan 8.290 nan 0.000 0.522 16 P HA 0.265 nan 4.420 nan 0.000 0.274 16 P C -0.787 176.578 177.300 0.109 0.000 1.256 16 P CA 0.041 63.203 63.100 0.103 0.000 0.795 16 P CB 1.025 32.780 31.700 0.091 0.000 1.038 17 T N 2.149 116.785 114.554 0.137 0.000 2.840 17 T HA 0.347 4.697 4.350 -0.000 0.000 0.287 17 T C 0.190 174.986 174.700 0.161 0.000 0.991 17 T CA -0.510 61.664 62.100 0.122 0.000 0.964 17 T CB 0.500 69.402 68.868 0.056 0.000 0.954 17 T HN 0.226 nan 8.240 nan 0.000 0.438 18 M N 3.807 123.507 119.600 0.168 0.000 2.188 18 M HA 0.178 4.658 4.480 -0.000 0.000 0.354 18 M C 1.210 177.601 176.300 0.152 0.000 1.342 18 M CA -0.220 55.193 55.300 0.189 0.000 1.117 18 M CB 0.476 33.181 32.600 0.174 0.000 1.670 18 M HN 0.576 nan 8.290 nan 0.000 0.466 19 V N 0.433 120.439 119.914 0.154 0.000 3.432 19 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 19 V C 0.449 176.595 176.094 0.085 0.000 1.464 19 V CA 0.355 62.703 62.300 0.079 0.000 1.046 19 V CB 0.234 32.067 31.823 0.016 0.000 0.887 19 V HN 0.906 nan 8.190 nan 0.000 0.441 20 G N 0.420 109.338 108.800 0.196 0.000 2.489 20 G HA2 0.481 4.440 3.960 -0.000 0.000 0.291 20 G HA3 0.481 4.440 3.960 -0.000 0.000 0.291 20 G C -2.005 173.113 174.900 0.364 0.000 1.487 20 G CA -0.001 45.241 45.100 0.236 0.000 0.795 20 G HN 0.347 nan 8.290 nan 0.000 0.513 21 D N -1.055 119.537 120.400 0.320 0.000 2.592 21 D HA 0.278 4.918 4.640 -0.000 0.000 0.259 21 D C 0.800 177.281 176.300 0.301 0.000 1.144 21 D CA -0.543 53.622 54.000 0.275 0.000 1.080 21 D CB 2.234 43.133 40.800 0.165 0.000 1.225 21 D HN 0.495 nan 8.370 nan 0.000 0.619 22 E N -0.862 119.415 120.200 0.130 0.000 2.171 22 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 22 E C 0.518 177.069 176.600 -0.082 0.000 0.997 22 E CA 1.187 57.568 56.400 -0.032 0.000 0.810 22 E CB 0.009 29.598 29.700 -0.186 0.000 0.738 22 E HN 0.377 nan 8.360 nan 0.000 0.467 23 H N -0.110 119.071 119.070 0.185 0.000 2.550 23 H HA 0.300 4.856 4.556 -0.000 0.000 0.304 23 H C -0.186 175.210 175.328 0.113 0.000 1.086 23 H CA -0.152 55.974 56.048 0.129 0.000 1.089 23 H CB 0.332 30.151 29.762 0.095 0.000 1.528 23 H HN -0.059 nan 8.280 nan 0.000 0.539 24 S N 0.773 116.597 115.700 0.206 0.000 2.652 24 S HA -0.004 4.466 4.470 -0.000 0.000 0.270 24 S C 0.444 175.034 174.600 -0.017 0.000 1.243 24 S CA -0.681 57.561 58.200 0.071 0.000 0.999 24 S CB 1.511 64.701 63.200 -0.017 0.000 0.973 24 S HN 0.372 nan 8.310 nan 0.000 0.544 25 D N 1.503 121.874 120.400 -0.048 0.000 2.382 25 D HA 0.093 4.733 4.640 -0.000 0.000 0.259 25 D C -1.722 174.492 176.300 -0.143 0.000 1.224 25 D CA -1.577 52.392 54.000 -0.052 0.000 0.894 25 D CB 1.011 41.803 40.800 -0.015 0.000 1.127 25 D HN 0.063 nan 8.370 nan 0.000 0.487 26 P HA -0.132 nan 4.420 nan 0.000 0.216 26 P C 0.897 178.129 177.300 -0.113 0.000 1.150 26 P CA 1.135 64.160 63.100 -0.125 0.000 0.837 26 P CB 0.345 32.025 31.700 -0.033 0.000 0.786 27 E N -0.828 119.331 120.200 -0.070 0.000 2.047 27 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 27 E C 1.916 178.477 176.600 -0.065 0.000 0.987 27 E CA 0.787 57.156 56.400 -0.051 0.000 0.799 27 E CB -0.806 28.879 29.700 -0.026 0.000 0.752 27 E HN 0.107 nan 8.360 nan 0.000 0.449 28 L N 0.996 122.178 121.223 -0.068 0.000 2.042 28 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 28 L C 2.156 178.947 176.870 -0.131 0.000 1.076 28 L CA 1.688 56.487 54.840 -0.069 0.000 0.749 28 L CB -0.337 41.693 42.059 -0.048 0.000 0.893 28 L HN 0.125 nan 8.230 nan 0.000 0.432 29 M N -0.980 118.486 119.600 -0.224 0.000 2.108 29 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 29 M C 2.299 178.499 176.300 -0.167 0.000 1.066 29 M CA 1.711 56.830 55.300 -0.302 0.000 1.107 29 M CB -1.368 30.815 32.600 -0.694 0.000 1.356 29 M HN 0.511 nan 8.290 nan 0.000 0.406 30 Q N 0.242 119.967 119.800 -0.125 0.000 2.079 30 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 30 Q C 2.000 177.967 176.000 -0.056 0.000 0.974 30 Q CA 1.346 57.108 55.803 -0.069 0.000 0.840 30 Q CB 0.055 28.764 28.738 -0.049 0.000 0.898 30 Q HN 0.579 nan 8.270 nan 0.000 0.430 31 Q N -0.072 119.694 119.800 -0.056 0.000 2.170 31 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 31 Q C 1.959 177.932 176.000 -0.045 0.000 0.976 31 Q CA 1.063 56.842 55.803 -0.040 0.000 0.858 31 Q CB 0.051 28.772 28.738 -0.028 0.000 0.907 31 Q HN 0.420 nan 8.270 nan 0.000 0.433 32 L N -1.086 120.100 121.223 -0.063 0.000 2.492 32 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 32 L C 1.116 177.952 176.870 -0.057 0.000 1.132 32 L CA 0.425 55.227 54.840 -0.063 0.000 0.850 32 L CB -0.082 41.928 42.059 -0.082 0.000 0.966 32 L HN 0.413 nan 8.230 nan 0.000 0.454 33 G N 0.601 109.367 108.800 -0.057 0.000 2.160 33 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 33 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 33 G C 0.357 175.212 174.900 -0.075 0.000 1.022 33 G CA 0.102 45.170 45.100 -0.054 0.000 0.741 33 G HN 0.495 nan 8.290 nan 0.000 0.508 34 A N -0.328 122.447 122.820 -0.074 0.000 2.386 34 A HA 0.765 5.085 4.320 -0.000 0.000 0.248 34 A C 0.816 178.345 177.584 -0.091 0.000 1.082 34 A CA 0.902 52.888 52.037 -0.086 0.000 0.789 34 A CB 0.610 19.609 19.000 -0.001 0.000 1.025 34 A HN 1.083 nan 8.150 nan 0.000 0.490 35 S N 0.233 115.739 115.700 -0.323 0.000 2.638 35 S HA 0.552 5.022 4.470 -0.000 0.000 0.298 35 S C -0.123 174.356 174.600 -0.202 0.000 1.111 35 S CA -0.712 57.292 58.200 -0.325 0.000 1.027 35 S CB 1.481 64.310 63.200 -0.619 0.000 1.064 35 S HN 0.718 nan 8.310 nan 0.000 0.525 36 K N 1.098 121.434 120.400 -0.105 0.000 2.221 36 K HA 0.694 5.013 4.320 -0.000 0.000 0.243 36 K C -0.634 175.977 176.600 0.018 0.000 0.968 36 K CA -0.799 55.358 56.287 -0.215 0.000 0.846 36 K CB 0.994 33.264 32.500 -0.384 0.000 1.141 36 K HN 0.837 nan 8.250 nan 0.000 0.434 37 R N 1.116 121.655 120.500 0.064 0.000 2.828 37 R HA 0.257 4.597 4.340 -0.000 0.000 0.280 37 R C -1.954 174.291 176.300 -0.091 0.000 1.020 37 R CA -1.093 55.052 56.100 0.075 0.000 0.855 37 R CB 0.856 31.218 30.300 0.103 0.000 1.278 37 R HN 0.593 nan 8.270 nan 0.000 0.495 38 R N 2.406 122.733 120.500 -0.287 0.000 2.468 38 R HA 0.327 4.667 4.340 -0.000 0.000 0.302 38 R C -1.037 175.021 176.300 -0.404 0.000 1.041 38 R CA -0.630 55.125 56.100 -0.576 0.000 0.899 38 R CB 1.889 31.563 30.300 -1.044 0.000 1.167 38 R HN 0.462 nan 8.270 nan 0.000 0.483 39 V N 5.409 125.093 119.914 -0.384 0.000 2.617 39 V HA -0.051 4.069 4.120 -0.000 0.000 0.304 39 V C 1.247 177.181 176.094 -0.266 0.000 1.040 39 V CA 0.054 62.187 62.300 -0.278 0.000 1.149 39 V CB 0.651 32.324 31.823 -0.250 0.000 0.914 39 V HN 0.740 nan 8.190 nan 0.000 0.487 40 L N 4.918 126.030 121.223 -0.185 0.000 2.578 40 L HA 0.223 4.563 4.340 -0.000 0.000 0.279 40 L C 1.373 178.158 176.870 -0.140 0.000 1.227 40 L CA 1.505 56.256 54.840 -0.149 0.000 0.900 40 L CB -0.022 41.975 42.059 -0.103 0.000 1.144 40 L HN 1.078 nan 8.230 nan 0.000 0.496 41 G N 3.123 111.844 108.800 -0.132 0.000 2.258 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 41 G C 0.337 175.168 174.900 -0.116 0.000 1.006 41 G CA 0.167 45.207 45.100 -0.100 0.000 0.620 41 G HN 0.675 nan 8.290 nan 0.000 0.511 42 N N 0.838 119.411 118.700 -0.212 0.000 2.524 42 N HA 0.410 5.150 4.740 -0.000 0.000 0.283 42 N C 0.545 175.884 175.510 -0.285 0.000 1.142 42 N CA 0.167 53.046 53.050 -0.285 0.000 0.984 42 N CB 0.307 38.391 38.487 -0.672 0.000 1.155 42 N HN 0.616 nan 8.380 nan 0.000 0.467 43 N N 1.430 120.086 118.700 -0.074 0.000 2.451 43 N HA 0.143 4.883 4.740 -0.000 0.000 0.264 43 N C -1.209 174.371 175.510 0.117 0.000 1.167 43 N CA -0.419 52.636 53.050 0.009 0.000 0.898 43 N CB -0.082 38.464 38.487 0.098 0.000 1.176 43 N HN 0.349 nan 8.380 nan 0.000 0.507 44 F N -3.250 116.624 119.950 -0.127 0.000 2.719 44 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 44 F C -1.641 174.056 175.800 -0.172 0.000 1.138 44 F CA -1.718 56.236 58.000 -0.077 0.000 0.943 44 F CB 0.656 39.645 39.000 -0.018 0.000 1.304 44 F HN -0.273 nan 8.300 nan 0.000 0.445 45 Y N 1.002 121.323 120.300 0.036 0.000 2.403 45 Y HA 0.567 5.117 4.550 0.000 0.000 0.323 45 Y C 0.018 175.942 175.900 0.041 0.000 1.226 45 Y CA -0.416 57.630 58.100 -0.089 0.000 1.235 45 Y CB 1.505 39.873 38.460 -0.153 0.000 1.248 45 Y HN 0.717 nan 8.280 nan 0.000 0.489 46 E N 0.491 120.748 120.200 0.096 0.000 2.331 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 46 E C -2.225 174.394 176.600 0.032 0.000 0.895 46 E CA -0.967 55.520 56.400 0.146 0.000 0.753 46 E CB 1.563 31.401 29.700 0.230 0.000 1.216 46 E HN 0.552 nan 8.360 nan 0.000 0.434 47 Y N 1.687 122.100 120.300 0.189 0.000 2.328 47 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 47 Y C -0.484 175.516 175.900 0.168 0.000 1.008 47 Y CA -0.500 57.672 58.100 0.121 0.000 1.129 47 Y CB 1.217 39.704 38.460 0.045 0.000 1.185 47 Y HN 0.551 nan 8.280 nan 0.000 0.476 48 Y N 0.051 120.456 120.300 0.174 0.000 2.634 48 Y HA 0.916 5.467 4.550 0.000 0.000 0.340 48 Y C -1.859 174.093 175.900 0.086 0.000 1.058 48 Y CA -1.597 56.569 58.100 0.109 0.000 1.081 48 Y CB 1.132 39.635 38.460 0.072 0.000 1.295 48 Y HN 0.307 nan 8.280 nan 0.000 0.487 49 V N 1.366 121.389 119.914 0.181 0.000 2.971 49 V HA 0.255 4.375 4.120 -0.000 0.000 0.309 49 V C -0.492 175.705 176.094 0.172 0.000 1.130 49 V CA -0.973 61.364 62.300 0.062 0.000 0.964 49 V CB 2.347 34.180 31.823 0.017 0.000 1.029 49 V HN 0.942 nan 8.190 nan 0.000 0.427 50 N N 1.345 120.118 118.700 0.120 0.000 2.398 50 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 50 N C 0.118 175.666 175.510 0.063 0.000 1.122 50 N CA 0.187 53.307 53.050 0.118 0.000 0.866 50 N CB 0.219 38.768 38.487 0.102 0.000 0.970 50 N HN 0.656 nan 8.380 nan 0.000 0.462 51 D N 1.556 121.979 120.400 0.038 0.000 2.344 51 D HA 0.191 4.831 4.640 -0.000 0.000 0.244 51 D C -2.229 174.074 176.300 0.005 0.000 1.134 51 D CA -1.084 52.922 54.000 0.010 0.000 0.930 51 D CB 0.742 41.534 40.800 -0.014 0.000 1.175 51 D HN 0.016 nan 8.370 nan 0.000 0.437 52 P HA 0.107 nan 4.420 nan 0.000 0.274 52 P C -1.757 175.500 177.300 -0.071 0.000 1.231 52 P CA -1.107 61.984 63.100 -0.014 0.000 0.790 52 P CB 0.340 32.035 31.700 -0.009 0.000 0.951 53 P HA -0.206 nan 4.420 nan 0.000 0.216 53 P C 1.505 178.585 177.300 -0.367 0.000 1.150 53 P CA 1.609 64.522 63.100 -0.312 0.000 0.843 53 P CB 0.177 31.584 31.700 -0.489 0.000 0.787 54 R N -0.432 119.929 120.500 -0.232 0.000 2.094 54 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 54 R C 2.399 178.609 176.300 -0.151 0.000 1.137 54 R CA 1.563 57.555 56.100 -0.181 0.000 0.943 54 R CB -0.629 29.621 30.300 -0.084 0.000 0.850 54 R HN 0.081 nan 8.270 nan 0.000 0.433 55 I N 0.610 121.115 120.570 -0.109 0.000 2.151 55 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 55 I C 2.423 178.479 176.117 -0.102 0.000 1.080 55 I CA 1.305 62.556 61.300 -0.082 0.000 1.339 55 I CB -1.085 36.881 38.000 -0.056 0.000 1.039 55 I HN 0.068 nan 8.210 nan 0.000 0.409 56 V N 0.843 120.676 119.914 -0.135 0.000 2.490 56 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 56 V C 2.580 178.572 176.094 -0.170 0.000 1.061 56 V CA 1.274 63.488 62.300 -0.144 0.000 1.064 56 V CB -0.534 31.195 31.823 -0.157 0.000 0.670 56 V HN 0.339 nan 8.190 nan 0.000 0.461 57 L N -0.396 120.690 121.223 -0.229 0.000 2.056 57 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 57 L C 2.396 179.201 176.870 -0.108 0.000 1.078 57 L CA 1.447 56.159 54.840 -0.213 0.000 0.749 57 L CB -0.681 41.199 42.059 -0.299 0.000 0.901 57 L HN 0.323 nan 8.230 nan 0.000 0.433 58 D N 0.355 120.700 120.400 -0.091 0.000 2.097 58 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 58 D C 2.191 178.472 176.300 -0.031 0.000 0.989 58 D CA 1.181 55.152 54.000 -0.049 0.000 0.827 58 D CB -0.041 40.733 40.800 -0.044 0.000 0.966 58 D HN 0.232 nan 8.370 nan 0.000 0.456 59 K N -0.002 120.372 120.400 -0.043 0.000 2.063 59 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 59 K C 1.983 178.582 176.600 -0.002 0.000 1.048 59 K CA 0.506 56.777 56.287 -0.027 0.000 0.928 59 K CB -0.099 32.376 32.500 -0.042 0.000 0.713 59 K HN 0.041 nan 8.250 nan 0.000 0.442 60 L N 1.444 122.657 121.223 -0.017 0.000 2.141 60 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 60 L C 2.310 179.279 176.870 0.166 0.000 1.094 60 L CA 1.609 56.473 54.840 0.040 0.000 0.763 60 L CB -0.584 41.422 42.059 -0.087 0.000 0.908 60 L HN 0.221 nan 8.230 nan 0.000 0.437 61 E N -1.307 118.941 120.200 0.080 0.000 2.110 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 61 E C 2.319 178.951 176.600 0.054 0.000 0.988 61 E CA 1.605 58.049 56.400 0.073 0.000 0.804 61 E CB -0.126 29.593 29.700 0.031 0.000 0.745 61 E HN 0.518 nan 8.360 nan 0.000 0.458 62 C N 0.641 119.965 119.300 0.041 0.000 2.411 62 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 62 C C 2.222 177.229 174.990 0.028 0.000 1.288 62 C CA 0.649 59.680 59.018 0.022 0.000 1.764 62 C CB -1.026 26.722 27.740 0.013 0.000 1.974 62 C HN 0.330 nan 8.230 nan 0.000 0.498 63 R N 0.375 120.925 120.500 0.084 0.000 2.335 63 R HA 0.272 4.612 4.340 -0.000 0.000 0.223 63 R C 1.468 177.740 176.300 -0.046 0.000 0.940 63 R CA 0.665 56.817 56.100 0.086 0.000 1.086 63 R CB -0.529 29.909 30.300 0.230 0.000 1.073 63 R HN 0.551 nan 8.270 nan 0.000 0.504 64 G N -0.883 107.876 108.800 -0.068 0.000 2.141 64 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 64 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 64 G C -0.127 174.564 174.900 -0.349 0.000 0.984 64 G CA -0.459 44.501 45.100 -0.233 0.000 0.660 64 G HN 0.222 nan 8.290 nan 0.000 0.525 65 F N 0.209 120.119 119.950 -0.066 0.000 2.397 65 F HA 0.792 5.319 4.527 0.000 0.000 0.331 65 F C 0.847 176.633 175.800 -0.023 0.000 1.090 65 F CA -0.762 57.203 58.000 -0.060 0.000 1.065 65 F CB 1.400 40.376 39.000 -0.040 0.000 1.184 65 F HN 0.097 nan 8.300 nan 0.000 0.499 66 R N 1.054 121.672 120.500 0.198 0.000 2.686 66 R HA 0.639 4.979 4.340 -0.000 0.000 0.283 66 R C -1.786 174.627 176.300 0.189 0.000 0.978 66 R CA -0.787 55.402 56.100 0.148 0.000 0.897 66 R CB 1.944 32.306 30.300 0.103 0.000 1.192 66 R HN 0.531 nan 8.270 nan 0.000 0.457 67 V N 6.310 126.323 119.914 0.166 0.000 2.479 67 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 67 V C 1.220 177.428 176.094 0.191 0.000 1.031 67 V CA 0.341 62.765 62.300 0.207 0.000 1.038 67 V CB 1.129 33.090 31.823 0.230 0.000 0.981 67 V HN 0.792 nan 8.190 nan 0.000 0.478 68 L N 3.387 124.734 121.223 0.208 0.000 2.316 68 L HA 0.260 4.600 4.340 -0.000 0.000 0.207 68 L C 0.960 177.907 176.870 0.128 0.000 1.070 68 L CA 0.743 55.684 54.840 0.167 0.000 0.820 68 L CB 0.440 42.619 42.059 0.199 0.000 0.992 68 L HN 0.678 nan 8.230 nan 0.000 0.466 69 S N -0.437 115.343 115.700 0.133 0.000 2.537 69 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 69 S C -1.302 173.317 174.600 0.032 0.000 1.148 69 S CA -0.587 57.654 58.200 0.068 0.000 0.868 69 S CB 1.808 65.030 63.200 0.036 0.000 1.115 69 S HN 0.093 nan 8.310 nan 0.000 0.461 70 M N 3.607 123.166 119.600 -0.067 0.000 2.393 70 M HA 0.642 5.122 4.480 -0.000 0.000 0.299 70 M C -1.360 174.780 176.300 -0.266 0.000 1.103 70 M CA -0.073 55.050 55.300 -0.295 0.000 0.910 70 M CB 2.004 34.368 32.600 -0.394 0.000 1.659 70 M HN 0.700 nan 8.290 nan 0.000 0.445 71 T N 2.438 116.797 114.554 -0.325 0.000 2.853 71 T HA 0.754 5.104 4.350 -0.000 0.000 0.311 71 T C -0.894 173.664 174.700 -0.237 0.000 1.307 71 T CA -0.371 61.596 62.100 -0.220 0.000 1.019 71 T CB 1.784 70.571 68.868 -0.135 0.000 1.264 71 T HN 0.908 nan 8.240 nan 0.000 0.497 72 G N 0.698 109.397 108.800 -0.167 0.000 2.371 72 G HA2 0.659 4.619 3.960 -0.000 0.000 0.326 72 G HA3 0.659 4.619 3.960 -0.000 0.000 0.326 72 G C -1.245 173.599 174.900 -0.094 0.000 1.127 72 G CA -0.513 44.504 45.100 -0.138 0.000 0.885 72 G HN 0.910 nan 8.290 nan 0.000 0.477 73 V N 2.486 122.354 119.914 -0.076 0.000 2.653 73 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 73 V C 0.699 176.769 176.094 -0.039 0.000 1.097 73 V CA 1.190 63.458 62.300 -0.053 0.000 0.908 73 V CB 0.893 32.685 31.823 -0.052 0.000 1.024 73 V HN 2.354 nan 8.190 nan 0.000 0.435 74 G N 6.204 114.986 108.800 -0.031 0.000 2.556 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.283 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.283 74 G C 0.278 175.165 174.900 -0.021 0.000 1.177 74 G CA 0.666 45.753 45.100 -0.022 0.000 0.978 74 G HN 0.950 nan 8.290 nan 0.000 0.554 75 Q N 1.337 121.129 119.800 -0.014 0.000 2.189 75 Q HA 0.282 4.622 4.340 -0.000 0.000 0.221 75 Q C 0.210 176.206 176.000 -0.007 0.000 0.848 75 Q CA 0.521 56.318 55.803 -0.010 0.000 1.007 75 Q CB 0.592 29.328 28.738 -0.002 0.000 1.116 75 Q HN 0.519 nan 8.270 nan 0.000 0.481 76 T N 1.242 115.786 114.554 -0.016 0.000 2.779 76 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 76 T C -0.675 173.988 174.700 -0.061 0.000 0.987 76 T CA -0.483 61.609 62.100 -0.014 0.000 0.966 76 T CB 1.325 70.191 68.868 -0.003 0.000 0.933 76 T HN 0.015 nan 8.240 nan 0.000 0.442 77 L N 5.451 126.629 121.223 -0.075 0.000 2.280 77 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 77 L C -0.857 175.820 176.870 -0.321 0.000 1.023 77 L CA -0.426 54.261 54.840 -0.254 0.000 0.819 77 L CB 0.845 42.743 42.059 -0.269 0.000 1.212 77 L HN 0.438 nan 8.230 nan 0.000 0.420 78 V N 4.571 124.248 119.914 -0.395 0.000 2.581 78 V HA 0.511 4.631 4.120 -0.000 0.000 0.303 78 V C -0.752 175.127 176.094 -0.358 0.000 1.041 78 V CA -0.711 61.460 62.300 -0.215 0.000 0.907 78 V CB 1.975 33.747 31.823 -0.084 0.000 0.994 78 V HN 0.670 nan 8.190 nan 0.000 0.442 79 W N 2.201 123.515 121.300 0.024 0.000 2.656 79 W HA 0.461 5.121 4.660 -0.000 0.000 0.327 79 W C -0.625 175.921 176.519 0.046 0.000 1.041 79 W CA -0.719 56.646 57.345 0.033 0.000 1.229 79 W CB 1.934 31.412 29.460 0.029 0.000 1.397 79 W HN 0.583 nan 8.180 nan 0.000 0.479 80 C N 6.291 125.745 119.300 0.257 0.000 2.251 80 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 80 C C -0.259 174.903 174.990 0.286 0.000 1.241 80 C CA -0.238 58.916 59.018 0.226 0.000 1.601 80 C CB -1.263 26.569 27.740 0.153 0.000 2.251 80 C HN 0.492 nan 8.230 nan 0.000 0.488 81 L N 5.169 126.567 121.223 0.292 0.000 2.334 81 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 81 L C -0.107 177.016 176.870 0.422 0.000 1.020 81 L CA -0.256 54.769 54.840 0.309 0.000 0.812 81 L CB 1.227 43.405 42.059 0.199 0.000 1.264 81 L HN 0.708 nan 8.230 nan 0.000 0.439 82 H N 0.480 119.691 119.070 0.235 0.000 2.679 82 H HA 0.467 5.023 4.556 -0.000 0.000 0.360 82 H C -0.346 174.979 175.328 -0.006 0.000 1.105 82 H CA -0.651 55.406 56.048 0.014 0.000 1.196 82 H CB 1.886 31.559 29.762 -0.148 0.000 1.636 82 H HN 0.603 nan 8.280 nan 0.000 0.531 83 K N 2.340 122.257 120.400 -0.804 0.000 3.623 83 K HA 0.351 4.671 4.320 -0.000 0.000 0.187 83 K C -0.534 175.522 176.600 -0.907 0.000 1.136 83 K CA 0.021 55.757 56.287 -0.919 0.000 1.555 83 K CB 0.464 32.264 32.500 -1.167 0.000 2.144 83 K HN 0.571 nan 8.250 nan 0.000 0.483 84 E N 0.000 119.766 120.200 -0.724 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.144 56.400 -0.427 0.000 0.976 84 E CB 0.000 29.531 29.700 -0.281 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440