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 2xc2_1_A DATA FIRST_RESID -3 DATA SEQUENCE QLVIMSELIE LKQDGDLESL LEQHKNKLVV VDFFATWCGP CKTIAPLFKE DATA SEQUENCE LSEKYDAIFV KVDVDKLEET ARKYNISAMP TFIAIKNGEK VGDVVGASIA DATA SEQUENCE KVEDMIKKFI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 -3 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 -3 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 -2 L N -0.916 120.283 121.223 -0.041 0.000 2.671 -2 L HA 0.928 5.280 4.340 0.020 0.000 0.259 -2 L C -1.065 175.774 176.870 -0.052 0.000 1.021 -2 L CA -0.843 53.971 54.840 -0.042 0.000 0.871 -2 L CB 1.621 43.655 42.059 -0.042 0.000 1.472 -2 L HN 0.099 nan 8.230 nan 0.000 0.410 -1 V N -1.011 118.874 119.914 -0.048 0.000 2.823 -1 V HA 0.731 4.863 4.120 0.020 0.000 0.312 -1 V C -0.376 175.687 176.094 -0.053 0.000 1.072 -1 V CA -0.646 61.620 62.300 -0.056 0.000 0.937 -1 V CB 1.905 33.699 31.823 -0.049 0.000 1.013 -1 V HN 0.774 nan 8.190 nan 0.000 0.430 0 I N 3.723 124.254 120.570 -0.064 0.000 2.440 0 I HA 0.333 4.515 4.170 0.020 0.000 0.294 0 I C 0.441 176.538 176.117 -0.034 0.000 0.995 0 I CA -0.423 60.847 61.300 -0.050 0.000 1.306 0 I CB 1.751 39.712 38.000 -0.066 0.000 1.407 0 I HN 0.811 nan 8.210 nan 0.000 0.501 1 M N 6.172 125.765 119.600 -0.013 0.000 2.685 1 M HA 0.057 4.549 4.480 0.020 0.000 0.316 1 M C 0.204 176.507 176.300 0.005 0.000 1.523 1 M CA 0.065 55.364 55.300 -0.002 0.000 1.472 1 M CB -0.155 32.452 32.600 0.011 0.000 1.525 1 M HN 0.741 nan 8.290 nan 0.000 0.471 2 S N 3.489 119.181 115.700 -0.013 0.000 2.690 2 S HA 0.607 5.089 4.470 0.020 0.000 0.291 2 S C -0.676 173.922 174.600 -0.004 0.000 1.138 2 S CA -0.806 57.386 58.200 -0.013 0.000 1.013 2 S CB 2.241 65.390 63.200 -0.085 0.000 1.053 2 S HN 0.768 nan 8.310 nan 0.000 0.539 3 E N 0.048 120.261 120.200 0.023 0.000 2.291 3 E HA 0.515 4.877 4.350 0.020 0.000 0.276 3 E C -2.240 174.395 176.600 0.057 0.000 0.896 3 E CA -0.656 55.756 56.400 0.019 0.000 0.774 3 E CB 1.608 31.295 29.700 -0.021 0.000 1.227 3 E HN 0.577 nan 8.360 nan 0.000 0.413 4 L N 6.987 128.227 121.223 0.028 0.000 2.372 4 L HA 0.573 4.925 4.340 0.020 0.000 0.274 4 L C -1.436 175.473 176.870 0.064 0.000 0.988 4 L CA -0.584 54.289 54.840 0.055 0.000 0.833 4 L CB 1.284 43.330 42.059 -0.023 0.000 1.236 4 L HN 0.515 nan 8.230 nan 0.000 0.410 5 I N 1.049 121.676 120.570 0.094 0.000 2.619 5 I HA 0.600 4.782 4.170 0.020 0.000 0.292 5 I C -1.059 175.105 176.117 0.079 0.000 1.100 5 I CA -0.695 60.649 61.300 0.074 0.000 1.043 5 I CB 2.221 40.262 38.000 0.068 0.000 1.239 5 I HN 0.672 nan 8.210 nan 0.000 0.420 6 E N 5.700 125.940 120.200 0.067 0.000 2.156 6 E HA 0.566 4.928 4.350 0.020 0.000 0.279 6 E C -1.080 175.553 176.600 0.055 0.000 0.965 6 E CA -0.694 55.752 56.400 0.075 0.000 0.789 6 E CB 1.671 31.420 29.700 0.082 0.000 1.098 6 E HN 0.598 nan 8.360 nan 0.000 0.397 7 L N 3.873 125.117 121.223 0.035 0.000 2.439 7 L HA 0.332 4.684 4.340 0.020 0.000 0.259 7 L C 1.120 177.998 176.870 0.014 0.000 1.129 7 L CA -0.295 54.553 54.840 0.013 0.000 0.803 7 L CB 0.803 42.850 42.059 -0.021 0.000 1.161 7 L HN 0.648 nan 8.230 nan 0.000 0.462 8 K N -0.354 120.053 120.400 0.011 0.000 2.462 8 K HA 0.147 4.479 4.320 0.020 0.000 0.201 8 K C -0.318 176.285 176.600 0.005 0.000 1.268 8 K CA 0.081 56.375 56.287 0.012 0.000 0.933 8 K CB 1.027 33.538 32.500 0.019 0.000 1.162 8 K HN 0.652 nan 8.250 nan 0.000 0.527 9 Q N 0.402 120.206 119.800 0.007 0.000 2.522 9 Q HA 0.245 4.597 4.340 0.020 0.000 0.285 9 Q C -1.764 174.246 176.000 0.017 0.000 0.982 9 Q CA -0.968 54.841 55.803 0.010 0.000 0.805 9 Q CB 1.156 29.902 28.738 0.013 0.000 1.457 9 Q HN -0.197 nan 8.270 nan 0.000 0.394 10 D N 0.398 120.812 120.400 0.024 0.000 2.525 10 D HA 0.210 4.862 4.640 0.020 0.000 0.235 10 D C 1.096 177.418 176.300 0.035 0.000 1.137 10 D CA 2.656 56.678 54.000 0.038 0.000 0.868 10 D CB 0.902 41.725 40.800 0.040 0.000 1.180 10 D HN 0.918 nan 8.370 nan 0.000 0.465 11 G N 2.807 111.634 108.800 0.045 0.000 2.279 11 G HA2 -0.276 3.696 3.960 0.020 0.000 0.223 11 G HA3 -0.276 3.696 3.960 0.020 0.000 0.223 11 G C 0.965 175.888 174.900 0.039 0.000 1.015 11 G CA 0.261 45.385 45.100 0.040 0.000 0.621 11 G HN 0.477 nan 8.290 nan 0.000 0.506 12 D N 0.232 120.651 120.400 0.032 0.000 2.178 12 D HA 0.030 4.682 4.640 0.020 0.000 0.202 12 D C 2.418 178.737 176.300 0.031 0.000 0.974 12 D CA 1.201 55.218 54.000 0.027 0.000 0.841 12 D CB -0.099 40.712 40.800 0.018 0.000 0.953 12 D HN 0.410 nan 8.370 nan 0.000 0.478 13 L N 1.141 122.384 121.223 0.034 0.000 2.056 13 L HA -0.114 4.238 4.340 0.020 0.000 0.207 13 L C 1.807 178.715 176.870 0.063 0.000 1.078 13 L CA 1.744 56.604 54.840 0.033 0.000 0.749 13 L CB -0.455 41.616 42.059 0.021 0.000 0.901 13 L HN -0.209 nan 8.230 nan 0.000 0.433 14 E N -0.784 119.463 120.200 0.078 0.000 2.085 14 E HA -0.207 4.155 4.350 0.020 0.000 0.194 14 E C 2.431 179.062 176.600 0.052 0.000 0.994 14 E CA 1.417 57.862 56.400 0.075 0.000 0.801 14 E CB -0.514 29.227 29.700 0.069 0.000 0.743 14 E HN 0.522 nan 8.360 nan 0.000 0.453 15 S N -0.104 115.621 115.700 0.042 0.000 2.368 15 S HA -0.109 4.373 4.470 0.020 0.000 0.225 15 S C 1.909 176.527 174.600 0.029 0.000 1.030 15 S CA 1.051 59.267 58.200 0.027 0.000 0.999 15 S CB -0.248 62.965 63.200 0.022 0.000 0.844 15 S HN 0.355 nan 8.310 nan 0.000 0.459 16 L N 0.805 122.060 121.223 0.054 0.000 2.056 16 L HA 0.038 4.390 4.340 0.020 0.000 0.207 16 L C 2.224 179.167 176.870 0.122 0.000 1.078 16 L CA 1.326 56.227 54.840 0.101 0.000 0.749 16 L CB -0.294 41.834 42.059 0.115 0.000 0.901 16 L HN 0.371 nan 8.230 nan 0.000 0.433 17 L N -0.402 120.874 121.223 0.088 0.000 2.083 17 L HA -0.177 4.175 4.340 0.020 0.000 0.209 17 L C 2.633 179.541 176.870 0.064 0.000 1.083 17 L CA 0.976 55.868 54.840 0.086 0.000 0.752 17 L CB -0.607 41.498 42.059 0.077 0.000 0.899 17 L HN 0.310 nan 8.230 nan 0.000 0.433 18 E N -0.233 119.989 120.200 0.037 0.000 2.152 18 E HA -0.227 4.135 4.350 0.020 0.000 0.192 18 E C 2.032 178.617 176.600 -0.025 0.000 0.983 18 E CA 0.791 57.198 56.400 0.011 0.000 0.818 18 E CB 0.023 29.727 29.700 0.007 0.000 0.758 18 E HN 0.540 nan 8.360 nan 0.000 0.467 19 Q N 0.014 119.773 119.800 -0.068 0.000 2.245 19 Q HA -0.097 4.255 4.340 0.020 0.000 0.201 19 Q C 0.250 176.042 176.000 -0.348 0.000 0.955 19 Q CA 0.808 56.481 55.803 -0.216 0.000 0.870 19 Q CB 0.303 28.872 28.738 -0.282 0.000 0.945 19 Q HN 0.249 nan 8.270 nan 0.000 0.461 20 H N 0.032 119.111 119.070 0.016 0.000 2.429 20 H HA 0.227 4.796 4.556 0.021 0.000 0.237 20 H C 0.228 175.564 175.328 0.014 0.000 1.378 20 H CA -0.241 55.816 56.048 0.016 0.000 1.170 20 H CB 0.730 30.501 29.762 0.015 0.000 1.671 20 H HN 0.178 nan 8.280 nan 0.000 0.541 21 K N 1.094 121.545 120.400 0.084 0.000 2.103 21 K HA -0.132 4.200 4.320 0.020 0.000 0.207 21 K C 1.177 177.813 176.600 0.060 0.000 1.048 21 K CA 1.574 57.896 56.287 0.060 0.000 0.930 21 K CB 0.302 32.821 32.500 0.033 0.000 0.716 21 K HN 0.341 nan 8.250 nan 0.000 0.444 22 N N 0.256 118.996 118.700 0.066 0.000 2.238 22 N HA 0.006 4.758 4.740 0.020 0.000 0.222 22 N C -0.595 174.948 175.510 0.055 0.000 1.133 22 N CA -0.050 53.033 53.050 0.054 0.000 0.854 22 N CB 0.440 38.955 38.487 0.045 0.000 1.041 22 N HN -0.178 nan 8.380 nan 0.000 0.510 23 K N 0.585 121.022 120.400 0.061 0.000 2.123 23 K HA 0.263 4.595 4.320 0.020 0.000 0.259 23 K C -0.432 176.172 176.600 0.007 0.000 0.960 23 K CA -1.001 55.305 56.287 0.032 0.000 0.872 23 K CB 2.101 34.607 32.500 0.010 0.000 1.079 23 K HN 0.136 nan 8.250 nan 0.000 0.440 24 L N 2.062 123.277 121.223 -0.013 0.000 2.453 24 L HA 0.111 4.463 4.340 0.020 0.000 0.272 24 L C -0.820 175.984 176.870 -0.110 0.000 1.182 24 L CA 0.115 54.928 54.840 -0.045 0.000 0.858 24 L CB 0.733 42.769 42.059 -0.038 0.000 1.120 24 L HN 0.247 nan 8.230 nan 0.000 0.474 25 V N 5.814 125.662 119.914 -0.109 0.000 2.495 25 V HA 0.489 4.621 4.120 0.020 0.000 0.298 25 V C -0.546 175.453 176.094 -0.158 0.000 1.031 25 V CA -0.676 61.540 62.300 -0.140 0.000 0.871 25 V CB 1.835 33.616 31.823 -0.069 0.000 0.988 25 V HN 0.533 nan 8.190 nan 0.000 0.432 26 V N 5.521 125.297 119.914 -0.230 0.000 2.376 26 V HA 0.459 4.591 4.120 0.020 0.000 0.287 26 V C -0.318 175.823 176.094 0.078 0.000 1.015 26 V CA -0.589 61.638 62.300 -0.121 0.000 0.834 26 V CB 1.781 33.408 31.823 -0.327 0.000 1.001 26 V HN 0.603 nan 8.190 nan 0.000 0.428 27 V N 3.357 123.302 119.914 0.051 0.000 2.370 27 V HA 0.393 4.525 4.120 0.020 0.000 0.283 27 V C -0.238 175.761 176.094 -0.159 0.000 1.023 27 V CA -0.496 61.740 62.300 -0.106 0.000 0.857 27 V CB 1.831 33.446 31.823 -0.347 0.000 0.985 27 V HN 0.874 nan 8.190 nan 0.000 0.443 28 D N 4.422 124.614 120.400 -0.346 0.000 2.411 28 D HA 0.272 4.924 4.640 0.020 0.000 0.225 28 D C -0.644 175.375 176.300 -0.468 0.000 1.156 28 D CA -0.316 53.281 54.000 -0.672 0.000 0.874 28 D CB 0.360 40.541 40.800 -1.031 0.000 1.034 28 D HN 0.281 nan 8.370 nan 0.000 0.502 29 F N 5.149 124.876 119.950 -0.371 0.000 2.413 29 F HA 0.283 4.819 4.527 0.015 0.000 0.359 29 F C 0.323 175.978 175.800 -0.242 0.000 1.122 29 F CA -0.635 57.211 58.000 -0.256 0.000 1.160 29 F CB 0.159 39.014 39.000 -0.242 0.000 1.146 29 F HN 0.204 nan 8.300 nan 0.000 0.514 30 F N 1.503 121.321 119.950 -0.219 0.000 2.640 30 F HA 0.970 5.510 4.527 0.022 0.000 0.324 30 F C -1.080 174.548 175.800 -0.286 0.000 1.077 30 F CA -1.560 56.270 58.000 -0.284 0.000 0.965 30 F CB 1.164 39.984 39.000 -0.300 0.000 1.351 30 F HN 0.392 nan 8.300 nan 0.000 0.487 31 A N 0.634 123.240 122.820 -0.356 0.000 2.401 31 A HA 0.554 4.886 4.320 0.020 0.000 0.310 31 A C 0.412 177.784 177.584 -0.352 0.000 1.075 31 A CA -0.336 51.314 52.037 -0.644 0.000 0.746 31 A CB 1.117 19.339 19.000 -1.296 0.000 1.277 31 A HN 0.898 nan 8.150 nan 0.000 0.425 32 T N 1.168 115.581 114.554 -0.235 0.000 2.759 32 T HA -0.126 4.236 4.350 0.020 0.000 0.269 32 T C 1.129 175.849 174.700 0.033 0.000 1.042 32 T CA 2.117 64.236 62.100 0.031 0.000 1.140 32 T CB -0.264 68.678 68.868 0.125 0.000 0.864 32 T HN 0.843 nan 8.240 nan 0.000 0.455 33 W N 0.454 121.789 121.300 0.058 0.000 3.330 33 W HA 0.517 5.194 4.660 0.029 0.000 0.348 33 W C 0.072 176.617 176.519 0.044 0.000 1.205 33 W CA -1.368 56.002 57.345 0.041 0.000 1.841 33 W CB -1.172 28.301 29.460 0.022 0.000 1.084 33 W HN 0.133 nan 8.180 nan 0.000 0.665 34 C N 3.037 122.192 119.300 -0.242 0.000 2.239 34 C HA 0.630 5.102 4.460 0.020 0.000 0.325 34 C C 2.029 176.990 174.990 -0.049 0.000 1.231 34 C CA 0.462 59.348 59.018 -0.219 0.000 1.652 34 C CB 0.099 27.562 27.740 -0.462 0.000 2.284 34 C HN 0.501 nan 8.230 nan 0.000 0.499 35 G N 6.331 115.147 108.800 0.026 0.000 2.459 35 G HA2 -0.099 3.873 3.960 0.020 0.000 0.217 35 G HA3 -0.099 3.873 3.960 0.020 0.000 0.217 35 G C -0.681 174.225 174.900 0.010 0.000 1.183 35 G CA 1.084 46.202 45.100 0.030 0.000 0.776 35 G HN 0.640 nan 8.290 nan 0.000 0.552 36 P HA -0.026 nan 4.420 nan 0.000 0.218 36 P C 1.864 179.165 177.300 0.002 0.000 1.148 36 P CA 0.889 63.997 63.100 0.014 0.000 0.822 36 P CB -0.110 31.602 31.700 0.020 0.000 0.784 37 C N -0.338 118.940 119.300 -0.037 0.000 2.432 37 C HA -0.125 4.347 4.460 0.020 0.000 0.277 37 C C 2.460 177.403 174.990 -0.079 0.000 1.249 37 C CA 0.953 59.932 59.018 -0.066 0.000 1.725 37 C CB -1.376 26.325 27.740 -0.065 0.000 2.028 37 C HN 0.294 nan 8.230 nan 0.000 0.477 38 K N 0.329 120.694 120.400 -0.057 0.000 2.097 38 K HA -0.118 4.214 4.320 0.020 0.000 0.205 38 K C 2.001 178.583 176.600 -0.029 0.000 1.050 38 K CA 1.745 57.998 56.287 -0.056 0.000 0.938 38 K CB -0.436 32.050 32.500 -0.024 0.000 0.718 38 K HN 0.479 nan 8.250 nan 0.000 0.442 39 T N 1.685 116.235 114.554 -0.006 0.000 2.746 39 T HA -0.116 4.246 4.350 0.020 0.000 0.267 39 T C 1.811 176.524 174.700 0.022 0.000 1.039 39 T CA 1.029 63.135 62.100 0.010 0.000 1.142 39 T CB -0.086 68.793 68.868 0.019 0.000 0.866 39 T HN 0.202 nan 8.240 nan 0.000 0.444 40 I N 0.665 121.259 120.570 0.038 0.000 2.928 40 I HA 0.030 4.212 4.170 0.020 0.000 0.266 40 I C 2.463 178.636 176.117 0.093 0.000 1.234 40 I CA 0.271 61.620 61.300 0.082 0.000 1.483 40 I CB -0.238 37.856 38.000 0.156 0.000 1.097 40 I HN 0.186 nan 8.210 nan 0.000 0.455 41 A N 1.946 124.781 122.820 0.025 0.000 1.908 41 A HA -0.123 4.209 4.320 0.020 0.000 0.218 41 A C -0.195 177.431 177.584 0.069 0.000 1.181 41 A CA 1.707 53.753 52.037 0.015 0.000 0.627 41 A CB -1.977 16.951 19.000 -0.120 0.000 0.818 41 A HN 0.347 nan 8.150 nan 0.000 0.445 42 P HA -0.064 nan 4.420 nan 0.000 0.223 42 P C 1.281 178.597 177.300 0.027 0.000 1.151 42 P CA 0.671 63.782 63.100 0.018 0.000 0.787 42 P CB -0.099 31.601 31.700 -0.000 0.000 0.788 43 L N -2.740 118.518 121.223 0.057 0.000 2.109 43 L HA -0.082 4.270 4.340 0.020 0.000 0.207 43 L C 2.319 179.237 176.870 0.080 0.000 1.086 43 L CA 1.077 55.947 54.840 0.049 0.000 0.760 43 L CB -0.909 41.181 42.059 0.051 0.000 0.910 43 L HN -0.067 nan 8.230 nan 0.000 0.437 44 F N 1.456 121.399 119.950 -0.012 0.000 2.134 44 F HA -0.237 4.302 4.527 0.019 0.000 0.299 44 F C 2.625 178.378 175.800 -0.078 0.000 1.097 44 F CA 1.727 59.738 58.000 0.019 0.000 1.264 44 F CB -0.159 38.926 39.000 0.142 0.000 1.001 44 F HN -0.102 nan 8.300 nan 0.000 0.479 45 K N 0.124 120.519 120.400 -0.009 0.000 2.032 45 K HA -0.217 4.115 4.320 0.020 0.000 0.209 45 K C 2.068 178.515 176.600 -0.255 0.000 1.048 45 K CA 1.838 58.028 56.287 -0.162 0.000 0.927 45 K CB -0.223 32.238 32.500 -0.064 0.000 0.712 45 K HN 0.158 nan 8.250 nan 0.000 0.441 46 E N 0.722 120.824 120.200 -0.164 0.000 2.110 46 E HA -0.193 4.169 4.350 0.020 0.000 0.193 46 E C 2.015 178.478 176.600 -0.229 0.000 0.988 46 E CA 0.785 57.087 56.400 -0.163 0.000 0.804 46 E CB -0.240 29.407 29.700 -0.088 0.000 0.745 46 E HN 0.238 nan 8.360 nan 0.000 0.458 47 L N 1.421 122.490 121.223 -0.257 0.000 2.083 47 L HA -0.158 4.194 4.340 0.020 0.000 0.209 47 L C 2.409 178.906 176.870 -0.622 0.000 1.083 47 L CA 1.919 56.611 54.840 -0.247 0.000 0.752 47 L CB -0.780 41.199 42.059 -0.134 0.000 0.899 47 L HN 0.099 nan 8.230 nan 0.000 0.433 48 S N -1.693 113.291 115.700 -1.194 0.000 2.469 48 S HA -0.178 4.304 4.470 0.020 0.000 0.238 48 S C 1.642 175.811 174.600 -0.720 0.000 0.998 48 S CA 1.142 58.271 58.200 -1.785 0.000 0.957 48 S CB -0.563 61.783 63.200 -1.424 0.000 0.764 48 S HN 0.625 nan 8.310 nan 0.000 0.514 49 E N 0.790 120.722 120.200 -0.447 0.000 2.481 49 E HA 0.093 4.455 4.350 0.020 0.000 0.195 49 E C 1.682 178.146 176.600 -0.226 0.000 1.047 49 E CA 0.442 56.686 56.400 -0.260 0.000 0.867 49 E CB 0.115 29.694 29.700 -0.202 0.000 0.858 49 E HN 0.622 nan 8.360 nan 0.000 0.513 50 K N -0.466 119.779 120.400 -0.258 0.000 2.367 50 K HA 0.126 4.458 4.320 0.020 0.000 0.195 50 K C -0.360 175.875 176.600 -0.609 0.000 1.060 50 K CA 0.241 56.286 56.287 -0.402 0.000 1.022 50 K CB 0.822 33.050 32.500 -0.452 0.000 0.894 50 K HN 0.015 nan 8.250 nan 0.000 0.540 51 Y N 0.497 120.801 120.300 0.006 0.000 2.442 51 Y HA 0.120 4.680 4.550 0.018 0.000 0.344 51 Y C -0.398 175.592 175.900 0.150 0.000 0.976 51 Y CA -1.663 56.504 58.100 0.112 0.000 1.040 51 Y CB 1.543 40.139 38.460 0.227 0.000 1.228 51 Y HN -0.120 nan 8.280 nan 0.000 0.451 52 D N 2.527 123.062 120.400 0.226 0.000 2.600 52 D HA 0.436 5.088 4.640 0.020 0.000 0.226 52 D C -0.641 175.748 176.300 0.148 0.000 1.119 52 D CA 0.300 54.389 54.000 0.148 0.000 1.051 52 D CB -0.422 40.428 40.800 0.084 0.000 1.106 52 D HN 0.615 nan 8.370 nan 0.000 0.491 53 A N 2.320 125.262 122.820 0.202 0.000 2.485 53 A HA 0.658 4.990 4.320 0.020 0.000 0.292 53 A C -0.949 176.643 177.584 0.013 0.000 1.147 53 A CA -0.805 51.241 52.037 0.015 0.000 0.750 53 A CB 1.176 20.053 19.000 -0.205 0.000 1.331 53 A HN 0.288 nan 8.150 nan 0.000 0.419 54 I N 1.163 121.637 120.570 -0.159 0.000 2.304 54 I HA 0.329 4.511 4.170 0.020 0.000 0.291 54 I C -1.161 174.854 176.117 -0.169 0.000 1.018 54 I CA -0.238 60.981 61.300 -0.134 0.000 1.260 54 I CB -0.213 37.614 38.000 -0.288 0.000 1.390 54 I HN 0.377 nan 8.210 nan 0.000 0.475 55 F N 5.676 125.573 119.950 -0.090 0.000 2.410 55 F HA 0.496 5.033 4.527 0.017 0.000 0.349 55 F C 0.405 176.258 175.800 0.089 0.000 1.117 55 F CA -0.572 57.402 58.000 -0.043 0.000 1.104 55 F CB 1.526 40.330 39.000 -0.327 0.000 1.122 55 F HN 0.073 nan 8.300 nan 0.000 0.483 56 V N 3.493 123.603 119.914 0.327 0.000 2.735 56 V HA 0.467 4.599 4.120 0.020 0.000 0.310 56 V C -0.599 175.584 176.094 0.148 0.000 1.061 56 V CA -1.334 61.062 62.300 0.161 0.000 0.913 56 V CB 2.218 34.036 31.823 -0.007 0.000 1.005 56 V HN 0.571 nan 8.190 nan 0.000 0.428 57 K N 2.687 123.141 120.400 0.089 0.000 2.274 57 K HA 0.777 5.109 4.320 0.020 0.000 0.262 57 K C -1.436 175.202 176.600 0.064 0.000 0.961 57 K CA -0.620 55.705 56.287 0.063 0.000 0.833 57 K CB 2.318 34.856 32.500 0.064 0.000 1.102 57 K HN 0.430 nan 8.250 nan 0.000 0.436 58 V N 2.694 122.574 119.914 -0.056 0.000 2.409 58 V HA 0.088 4.220 4.120 0.020 0.000 0.290 58 V C -0.683 175.111 176.094 -0.499 0.000 1.017 58 V CA -0.910 61.221 62.300 -0.282 0.000 0.841 58 V CB 1.518 32.945 31.823 -0.660 0.000 1.003 58 V HN 0.742 nan 8.190 nan 0.000 0.426 59 D N 3.786 123.782 120.400 -0.674 0.000 2.339 59 D HA 0.091 4.743 4.640 0.020 0.000 0.256 59 D C 1.272 177.297 176.300 -0.459 0.000 1.214 59 D CA -0.097 53.258 54.000 -1.075 0.000 0.877 59 D CB 2.089 42.447 40.800 -0.737 0.000 1.111 59 D HN 0.431 nan 8.370 nan 0.000 0.478 60 V N 1.718 121.411 119.914 -0.369 0.000 2.688 60 V HA -0.156 3.976 4.120 0.020 0.000 0.256 60 V C 1.115 177.173 176.094 -0.060 0.000 1.084 60 V CA 1.428 63.664 62.300 -0.106 0.000 1.103 60 V CB -0.223 31.565 31.823 -0.058 0.000 0.688 60 V HN 0.371 nan 8.190 nan 0.000 0.480 61 D N 0.358 120.707 120.400 -0.085 0.000 2.333 61 D HA 0.036 4.688 4.640 0.020 0.000 0.208 61 D C 2.056 178.342 176.300 -0.024 0.000 0.984 61 D CA 0.796 54.790 54.000 -0.010 0.000 0.873 61 D CB 0.122 40.951 40.800 0.049 0.000 0.935 61 D HN 0.560 nan 8.370 nan 0.000 0.521 62 K N -0.141 120.220 120.400 -0.064 0.000 2.284 62 K HA 0.126 4.458 4.320 0.020 0.000 0.198 62 K C 0.324 176.911 176.600 -0.022 0.000 1.048 62 K CA 0.312 56.575 56.287 -0.040 0.000 0.987 62 K CB 0.889 33.358 32.500 -0.053 0.000 0.800 62 K HN -0.038 nan 8.250 nan 0.000 0.486 63 L N 1.379 122.588 121.223 -0.023 0.000 2.732 63 L HA 0.173 4.525 4.340 0.020 0.000 0.246 63 L C 0.627 177.525 176.870 0.046 0.000 1.407 63 L CA 0.061 54.911 54.840 0.017 0.000 0.861 63 L CB 0.963 43.033 42.059 0.017 0.000 1.161 63 L HN -0.009 nan 8.230 nan 0.000 0.510 64 E N -0.011 120.208 120.200 0.031 0.000 2.110 64 E HA -0.223 4.139 4.350 0.020 0.000 0.193 64 E C 1.159 177.786 176.600 0.045 0.000 0.988 64 E CA 1.478 57.899 56.400 0.034 0.000 0.804 64 E CB 0.235 29.948 29.700 0.023 0.000 0.745 64 E HN 0.630 nan 8.360 nan 0.000 0.458 65 E N 0.130 120.358 120.200 0.048 0.000 2.106 65 E HA -0.119 4.243 4.350 0.020 0.000 0.192 65 E C 2.074 178.725 176.600 0.085 0.000 0.984 65 E CA 1.351 57.780 56.400 0.048 0.000 0.806 65 E CB -0.030 29.694 29.700 0.040 0.000 0.750 65 E HN 0.176 nan 8.360 nan 0.000 0.458 66 T N 0.996 115.632 114.554 0.137 0.000 2.812 66 T HA -0.088 4.274 4.350 0.020 0.000 0.264 66 T C 2.063 176.943 174.700 0.301 0.000 1.042 66 T CA 1.065 63.322 62.100 0.262 0.000 1.140 66 T CB -0.174 68.855 68.868 0.269 0.000 0.870 66 T HN 0.231 nan 8.240 nan 0.000 0.445 67 A N 1.772 124.708 122.820 0.193 0.000 1.902 67 A HA -0.116 4.216 4.320 0.020 0.000 0.217 67 A C 2.298 179.857 177.584 -0.041 0.000 1.181 67 A CA 1.858 53.908 52.037 0.022 0.000 0.623 67 A CB -0.586 18.434 19.000 0.034 0.000 0.818 67 A HN 0.411 nan 8.150 nan 0.000 0.443 68 R N -0.052 120.450 120.500 0.003 0.000 2.081 68 R HA -0.156 4.196 4.340 0.020 0.000 0.235 68 R C 2.278 178.549 176.300 -0.048 0.000 1.131 68 R CA 1.935 58.020 56.100 -0.024 0.000 0.960 68 R CB -0.262 30.032 30.300 -0.010 0.000 0.856 68 R HN 0.554 nan 8.270 nan 0.000 0.436 69 K N -0.741 119.643 120.400 -0.027 0.000 2.097 69 K HA -0.181 4.151 4.320 0.020 0.000 0.206 69 K C 0.879 177.304 176.600 -0.292 0.000 1.049 69 K CA 1.480 57.690 56.287 -0.129 0.000 0.933 69 K CB -0.040 32.405 32.500 -0.091 0.000 0.717 69 K HN 0.282 nan 8.250 nan 0.000 0.442 70 Y N 0.641 120.846 120.300 -0.158 0.000 2.461 70 Y HA 0.122 4.685 4.550 0.022 0.000 0.277 70 Y C 0.217 175.956 175.900 -0.268 0.000 1.182 70 Y CA -0.008 57.946 58.100 -0.243 0.000 1.276 70 Y CB 0.075 38.283 38.460 -0.420 0.000 1.087 70 Y HN 0.219 nan 8.280 nan 0.000 0.519 71 N N 0.656 119.282 118.700 -0.123 0.000 2.740 71 N HA -0.184 4.568 4.740 0.020 0.000 0.248 71 N C -1.038 174.392 175.510 -0.133 0.000 1.062 71 N CA 0.204 53.188 53.050 -0.110 0.000 0.704 71 N CB -1.115 37.319 38.487 -0.090 0.000 0.968 71 N HN 0.087 nan 8.380 nan 0.000 0.547 72 I N 0.704 121.154 120.570 -0.199 0.000 2.587 72 I HA 0.019 4.201 4.170 0.020 0.000 0.284 72 I C 1.551 177.604 176.117 -0.106 0.000 1.134 72 I CA 0.716 61.885 61.300 -0.217 0.000 1.410 72 I CB 0.459 38.255 38.000 -0.341 0.000 1.392 72 I HN 0.439 nan 8.210 nan 0.000 0.545 73 S N 3.701 119.357 115.700 -0.074 0.000 2.733 73 S HA 0.622 5.104 4.470 0.020 0.000 0.247 73 S C 0.269 174.867 174.600 -0.004 0.000 1.043 73 S CA -0.010 58.173 58.200 -0.027 0.000 1.066 73 S CB 0.725 63.913 63.200 -0.020 0.000 1.045 73 S HN 0.761 nan 8.310 nan 0.000 0.586 74 A N 0.878 123.684 122.820 -0.023 0.000 2.609 74 A HA 0.872 5.204 4.320 0.020 0.000 0.291 74 A C -1.368 176.185 177.584 -0.050 0.000 1.096 74 A CA -0.788 51.243 52.037 -0.010 0.000 0.684 74 A CB 1.353 20.357 19.000 0.007 0.000 1.282 74 A HN 0.329 nan 8.150 nan 0.000 0.412 75 M N 1.527 121.087 119.600 -0.066 0.000 2.575 75 M HA 0.483 4.975 4.480 0.020 0.000 0.284 75 M C -2.634 173.610 176.300 -0.094 0.000 1.253 75 M CA -1.627 53.602 55.300 -0.119 0.000 0.861 75 M CB 2.951 35.434 32.600 -0.195 0.000 1.733 75 M HN 0.574 nan 8.290 nan 0.000 0.462 76 P HA 0.164 nan 4.420 nan 0.000 0.271 76 P C -1.106 176.040 177.300 -0.256 0.000 1.218 76 P CA -0.058 62.884 63.100 -0.263 0.000 0.780 76 P CB 0.574 32.045 31.700 -0.382 0.000 0.901 77 T N 3.020 117.389 114.554 -0.308 0.000 2.792 77 T HA 0.493 4.855 4.350 0.020 0.000 0.280 77 T C -0.553 173.988 174.700 -0.265 0.000 0.990 77 T CA -0.078 61.922 62.100 -0.166 0.000 0.960 77 T CB 0.163 68.981 68.868 -0.084 0.000 0.939 77 T HN 0.106 nan 8.240 nan 0.000 0.439 78 F N 3.214 123.199 119.950 0.058 0.000 2.411 78 F HA 0.574 5.101 4.527 -0.000 0.000 0.352 78 F C 0.347 176.195 175.800 0.079 0.000 1.123 78 F CA -1.086 56.947 58.000 0.056 0.000 1.044 78 F CB 0.817 39.839 39.000 0.036 0.000 1.135 78 F HN 0.290 nan 8.300 nan 0.000 0.461 79 I N 3.238 123.951 120.570 0.238 0.000 2.378 79 I HA 0.554 4.736 4.170 0.020 0.000 0.291 79 I C -0.242 175.926 176.117 0.083 0.000 0.992 79 I CA -0.959 60.431 61.300 0.150 0.000 1.154 79 I CB 1.705 39.797 38.000 0.153 0.000 1.315 79 I HN 0.655 nan 8.210 nan 0.000 0.448 80 A N 8.049 130.884 122.820 0.026 0.000 2.274 80 A HA 0.781 5.113 4.320 0.020 0.000 0.309 80 A C -0.517 177.013 177.584 -0.090 0.000 1.226 80 A CA -0.323 51.684 52.037 -0.049 0.000 0.853 80 A CB 0.332 19.288 19.000 -0.073 0.000 1.146 80 A HN 0.692 nan 8.150 nan 0.000 0.518 81 I N 2.249 122.778 120.570 -0.068 0.000 2.418 81 I HA 0.391 4.573 4.170 0.020 0.000 0.287 81 I C -0.094 175.994 176.117 -0.048 0.000 1.008 81 I CA -0.340 60.938 61.300 -0.037 0.000 1.104 81 I CB 1.963 39.974 38.000 0.019 0.000 1.264 81 I HN 0.661 nan 8.210 nan 0.000 0.438 82 K N 5.462 125.828 120.400 -0.057 0.000 2.397 82 K HA 0.424 4.756 4.320 0.020 0.000 0.253 82 K C -0.199 176.397 176.600 -0.006 0.000 0.932 82 K CA -0.510 55.760 56.287 -0.028 0.000 0.795 82 K CB 1.077 33.557 32.500 -0.033 0.000 1.159 82 K HN 0.638 nan 8.250 nan 0.000 0.424 83 N N 2.684 121.392 118.700 0.014 0.000 2.721 83 N HA -0.258 4.494 4.740 0.020 0.000 0.249 83 N C 0.441 175.964 175.510 0.022 0.000 1.072 83 N CA 0.788 53.851 53.050 0.021 0.000 0.710 83 N CB -0.837 37.661 38.487 0.019 0.000 0.993 83 N HN 1.054 nan 8.380 nan 0.000 0.547 84 G N -1.625 107.193 108.800 0.031 0.000 2.184 84 G HA2 -0.333 3.639 3.960 0.020 0.000 0.264 84 G HA3 -0.333 3.639 3.960 0.020 0.000 0.264 84 G C -0.242 174.688 174.900 0.049 0.000 0.975 84 G CA 0.692 45.820 45.100 0.046 0.000 0.642 84 G HN 0.449 nan 8.290 nan 0.000 0.536 85 E N 0.270 120.484 120.200 0.024 0.000 2.212 85 E HA 0.351 4.713 4.350 0.020 0.000 0.268 85 E C 0.057 176.656 176.600 -0.002 0.000 0.902 85 E CA -0.902 55.505 56.400 0.012 0.000 0.779 85 E CB 1.664 31.357 29.700 -0.012 0.000 1.172 85 E HN 0.346 nan 8.360 nan 0.000 0.409 86 K N 1.857 122.274 120.400 0.028 0.000 2.453 86 K HA 0.027 4.359 4.320 0.020 0.000 0.280 86 K C 0.787 177.320 176.600 -0.112 0.000 1.045 86 K CA 0.137 56.425 56.287 0.003 0.000 1.059 86 K CB 0.321 32.864 32.500 0.072 0.000 0.901 86 K HN 0.368 nan 8.250 nan 0.000 0.475 87 V N 0.873 120.638 119.914 -0.249 0.000 3.612 87 V HA 0.438 4.570 4.120 0.020 0.000 0.268 87 V C 0.539 176.308 176.094 -0.542 0.000 1.365 87 V CA 0.484 62.485 62.300 -0.499 0.000 1.044 87 V CB 0.354 31.637 31.823 -0.901 0.000 0.820 87 V HN 0.780 nan 8.190 nan 0.000 0.444 88 G N 0.552 109.169 108.800 -0.305 0.000 2.523 88 G HA2 0.595 4.567 3.960 0.020 0.000 0.291 88 G HA3 0.595 4.567 3.960 0.020 0.000 0.291 88 G C -2.455 172.449 174.900 0.006 0.000 1.450 88 G CA 0.034 45.080 45.100 -0.090 0.000 0.790 88 G HN 0.627 nan 8.290 nan 0.000 0.496 89 D N -2.137 118.300 120.400 0.062 0.000 2.602 89 D HA 0.591 5.243 4.640 0.020 0.000 0.236 89 D C -1.193 175.179 176.300 0.120 0.000 1.209 89 D CA -0.760 53.298 54.000 0.097 0.000 0.831 89 D CB 2.294 43.136 40.800 0.072 0.000 1.478 89 D HN 0.448 nan 8.370 nan 0.000 0.438 90 V N 1.047 121.065 119.914 0.175 0.000 2.483 90 V HA 0.457 4.589 4.120 0.020 0.000 0.297 90 V C -0.606 175.620 176.094 0.220 0.000 1.027 90 V CA -0.825 61.585 62.300 0.182 0.000 0.855 90 V CB 1.772 33.698 31.823 0.172 0.000 0.995 90 V HN 0.622 nan 8.190 nan 0.000 0.424 91 V N 4.578 124.575 119.914 0.139 0.000 2.328 91 V HA 0.932 5.064 4.120 0.020 0.000 0.278 91 V C 0.616 176.778 176.094 0.113 0.000 1.021 91 V CA 0.559 62.921 62.300 0.103 0.000 0.838 91 V CB 0.683 32.538 31.823 0.054 0.000 0.999 91 V HN 1.322 nan 8.190 nan 0.000 0.447 92 G N 4.206 113.085 108.800 0.133 0.000 2.515 92 G HA2 0.303 4.275 3.960 0.020 0.000 0.686 92 G HA3 0.303 4.275 3.960 0.020 0.000 0.686 92 G C -0.231 174.802 174.900 0.222 0.000 1.274 92 G CA -0.401 44.777 45.100 0.131 0.000 0.874 92 G HN 1.428 nan 8.290 nan 0.000 0.631 93 A N 0.267 123.187 122.820 0.167 0.000 3.056 93 A HA 0.662 4.994 4.320 0.020 0.000 0.274 93 A C 0.884 178.529 177.584 0.102 0.000 1.661 93 A CA 1.048 53.197 52.037 0.187 0.000 1.363 93 A CB -0.293 18.782 19.000 0.125 0.000 1.139 93 A HN 2.086 nan 8.150 nan 0.000 0.598 94 S N 1.824 117.566 115.700 0.070 0.000 2.532 94 S HA 0.315 4.797 4.470 0.020 0.000 0.256 94 S C 0.749 175.299 174.600 -0.084 0.000 1.298 94 S CA -0.564 57.637 58.200 0.003 0.000 1.166 94 S CB -0.103 63.106 63.200 0.016 0.000 1.022 94 S HN 0.524 nan 8.310 nan 0.000 0.480 95 I N 5.381 125.906 120.570 -0.075 0.000 2.361 95 I HA -0.009 4.173 4.170 0.020 0.000 0.251 95 I C 2.247 178.320 176.117 -0.072 0.000 1.133 95 I CA 1.813 63.051 61.300 -0.103 0.000 1.413 95 I CB -0.388 37.591 38.000 -0.035 0.000 1.073 95 I HN 0.758 nan 8.210 nan 0.000 0.424 96 A N 0.019 122.816 122.820 -0.038 0.000 1.877 96 A HA -0.232 4.100 4.320 0.020 0.000 0.216 96 A C 2.351 179.916 177.584 -0.032 0.000 1.186 96 A CA 1.804 53.827 52.037 -0.023 0.000 0.620 96 A CB -0.561 18.434 19.000 -0.008 0.000 0.822 96 A HN 0.417 nan 8.150 nan 0.000 0.443 97 K N -0.391 119.988 120.400 -0.035 0.000 2.147 97 K HA -0.045 4.287 4.320 0.020 0.000 0.205 97 K C 1.840 178.411 176.600 -0.049 0.000 1.049 97 K CA 1.253 57.525 56.287 -0.026 0.000 0.936 97 K CB -0.317 32.183 32.500 -0.000 0.000 0.722 97 K HN 0.312 nan 8.250 nan 0.000 0.446 98 V N 1.581 121.423 119.914 -0.121 0.000 2.295 98 V HA -0.268 3.864 4.120 0.020 0.000 0.246 98 V C 2.317 178.352 176.094 -0.098 0.000 1.049 98 V CA 1.971 64.175 62.300 -0.160 0.000 1.024 98 V CB -0.405 31.175 31.823 -0.406 0.000 0.648 98 V HN 0.399 nan 8.190 nan 0.000 0.447 99 E N -0.021 120.127 120.200 -0.087 0.000 2.077 99 E HA -0.269 4.093 4.350 0.020 0.000 0.193 99 E C 1.894 178.425 176.600 -0.114 0.000 0.989 99 E CA 1.527 57.867 56.400 -0.101 0.000 0.800 99 E CB -0.109 29.586 29.700 -0.008 0.000 0.746 99 E HN 0.593 nan 8.360 nan 0.000 0.452 100 D N 0.404 120.767 120.400 -0.061 0.000 2.133 100 D HA -0.230 4.422 4.640 0.020 0.000 0.195 100 D C 1.926 178.185 176.300 -0.068 0.000 0.997 100 D CA 1.304 55.271 54.000 -0.056 0.000 0.840 100 D CB -0.308 40.473 40.800 -0.031 0.000 0.947 100 D HN 0.317 nan 8.370 nan 0.000 0.452 101 M N 0.061 119.646 119.600 -0.024 0.000 2.117 101 M HA -0.142 4.350 4.480 0.020 0.000 0.262 101 M C 2.039 178.373 176.300 0.058 0.000 1.065 101 M CA 1.303 56.644 55.300 0.069 0.000 1.114 101 M CB 0.012 32.684 32.600 0.121 0.000 1.361 101 M HN -0.064 nan 8.290 nan 0.000 0.408 102 I N 0.262 120.783 120.570 -0.082 0.000 2.179 102 I HA -0.325 3.857 4.170 0.020 0.000 0.242 102 I C 2.273 178.264 176.117 -0.209 0.000 1.088 102 I CA 1.418 62.603 61.300 -0.191 0.000 1.357 102 I CB -0.527 37.194 38.000 -0.465 0.000 1.051 102 I HN 0.288 nan 8.210 nan 0.000 0.409 103 K N 0.763 121.022 120.400 -0.235 0.000 2.103 103 K HA -0.257 4.075 4.320 0.020 0.000 0.207 103 K C 2.178 178.688 176.600 -0.149 0.000 1.048 103 K CA 1.463 57.670 56.287 -0.133 0.000 0.930 103 K CB -0.191 32.268 32.500 -0.068 0.000 0.716 103 K HN 0.232 nan 8.250 nan 0.000 0.444 104 K N 0.024 120.271 120.400 -0.256 0.000 2.097 104 K HA -0.097 4.235 4.320 0.020 0.000 0.205 104 K C 1.321 177.550 176.600 -0.619 0.000 1.050 104 K CA 1.362 57.337 56.287 -0.519 0.000 0.938 104 K CB 0.097 32.111 32.500 -0.811 0.000 0.718 104 K HN 0.058 nan 8.250 nan 0.000 0.442 105 F N -0.223 119.702 119.950 -0.042 0.000 2.704 105 F HA 0.261 4.799 4.527 0.018 0.000 0.304 105 F C 1.053 176.835 175.800 -0.030 0.000 1.094 105 F CA -0.746 57.235 58.000 -0.032 0.000 1.275 105 F CB 0.346 39.326 39.000 -0.033 0.000 1.073 105 F HN -0.062 nan 8.300 nan 0.000 0.586 106 I N 0.000 120.617 120.570 0.079 0.000 2.984 106 I HA 0.000 4.182 4.170 0.020 0.000 0.288 106 I CA 0.000 61.338 61.300 0.064 0.000 1.566 106 I CB 0.000 38.033 38.000 0.056 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494