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 3ak8_1_L DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.017 0.000 1.280 13 N CA 0.000 53.059 53.050 0.016 0.000 0.885 13 N CB 0.000 38.495 38.487 0.013 0.000 1.341 14 L N 1.158 122.390 121.223 0.015 0.000 2.467 14 L HA 0.281 4.622 4.340 0.002 0.000 0.270 14 L C 0.674 177.561 176.870 0.028 0.000 1.205 14 L CA -0.337 54.510 54.840 0.012 0.000 0.828 14 L CB 0.440 42.499 42.059 0.000 0.000 1.101 14 L HN 0.090 nan 8.230 nan 0.000 0.479 15 L N 1.755 122.991 121.223 0.023 0.000 2.350 15 L HA 0.200 4.542 4.340 0.002 0.000 0.275 15 L C -0.192 176.712 176.870 0.056 0.000 1.099 15 L CA -0.498 54.372 54.840 0.049 0.000 0.808 15 L CB 0.573 42.652 42.059 0.033 0.000 1.149 15 L HN 0.448 nan 8.230 nan 0.000 0.442 16 Y N 2.468 122.765 120.300 -0.005 0.000 2.620 16 Y HA 0.127 4.679 4.550 0.002 0.000 0.330 16 Y C 0.335 176.231 175.900 -0.007 0.000 1.186 16 Y CA 0.573 58.669 58.100 -0.006 0.000 1.467 16 Y CB 0.782 39.239 38.460 -0.005 0.000 1.262 16 Y HN 0.565 nan 8.280 nan 0.000 0.550 17 T N 5.676 119.663 114.554 -0.945 0.000 2.900 17 T HA 0.355 4.706 4.350 0.002 0.000 0.303 17 T C 0.520 174.651 174.700 -0.949 0.000 1.142 17 T CA -0.854 60.804 62.100 -0.736 0.000 1.007 17 T CB 1.306 69.996 68.868 -0.296 0.000 1.156 17 T HN 0.822 nan 8.240 nan 0.000 0.490 18 R N 1.476 121.677 120.500 -0.499 0.000 2.237 18 R HA 0.048 4.389 4.340 0.002 0.000 0.219 18 R C 0.957 177.152 176.300 -0.176 0.000 1.080 18 R CA 0.135 56.093 56.100 -0.237 0.000 0.995 18 R CB -0.155 30.117 30.300 -0.048 0.000 0.875 18 R HN 0.479 nan 8.270 nan 0.000 0.462 19 N N 2.500 121.089 118.700 -0.186 0.000 2.411 19 N HA -0.108 4.633 4.740 0.002 0.000 0.261 19 N C -0.228 175.206 175.510 -0.127 0.000 1.248 19 N CA 0.544 53.516 53.050 -0.130 0.000 0.885 19 N CB 0.800 39.216 38.487 -0.120 0.000 1.062 19 N HN 0.169 nan 8.380 nan 0.000 0.471 20 D N 2.424 122.774 120.400 -0.084 0.000 2.424 20 D HA 0.025 4.666 4.640 0.002 0.000 0.220 20 D C 0.073 176.342 176.300 -0.053 0.000 1.150 20 D CA -0.343 53.618 54.000 -0.065 0.000 0.831 20 D CB -0.365 40.410 40.800 -0.041 0.000 0.981 20 D HN 0.097 nan 8.370 nan 0.000 0.500 21 V N 1.941 121.820 119.914 -0.059 0.000 2.720 21 V HA 0.011 4.132 4.120 0.002 0.000 0.307 21 V C 1.301 177.369 176.094 -0.044 0.000 1.071 21 V CA 0.034 62.304 62.300 -0.050 0.000 1.199 21 V CB 0.405 32.195 31.823 -0.056 0.000 0.900 21 V HN 0.486 nan 8.190 nan 0.000 0.494 22 S N 3.209 118.890 115.700 -0.032 0.000 2.573 22 S HA 0.025 4.497 4.470 0.002 0.000 0.277 22 S C 1.146 175.733 174.600 -0.023 0.000 1.346 22 S CA 0.385 58.571 58.200 -0.023 0.000 1.034 22 S CB 0.646 63.836 63.200 -0.016 0.000 0.879 22 S HN 0.875 nan 8.310 nan 0.000 0.528 23 E N 1.621 121.811 120.200 -0.016 0.000 2.070 23 E HA -0.243 4.109 4.350 0.002 0.000 0.197 23 E C 2.075 178.668 176.600 -0.010 0.000 1.004 23 E CA 1.875 58.268 56.400 -0.012 0.000 0.805 23 E CB -0.415 29.284 29.700 -0.001 0.000 0.744 23 E HN 0.918 nan 8.360 nan 0.000 0.451 24 S N 0.388 116.084 115.700 -0.008 0.000 2.368 24 S HA -0.162 4.309 4.470 0.002 0.000 0.224 24 S C 1.577 176.172 174.600 -0.008 0.000 1.029 24 S CA 1.353 59.549 58.200 -0.006 0.000 0.988 24 S CB -0.254 62.944 63.200 -0.003 0.000 0.838 24 S HN 0.225 nan 8.310 nan 0.000 0.462 25 D N 1.853 122.245 120.400 -0.013 0.000 2.117 25 D HA 0.009 4.651 4.640 0.002 0.000 0.198 25 D C 2.017 178.304 176.300 -0.022 0.000 0.982 25 D CA 1.110 55.100 54.000 -0.017 0.000 0.828 25 D CB -0.262 40.525 40.800 -0.023 0.000 0.967 25 D HN 0.514 nan 8.370 nan 0.000 0.464 26 K N 0.745 121.130 120.400 -0.026 0.000 2.009 26 K HA -0.125 4.196 4.320 0.002 0.000 0.210 26 K C 2.086 178.674 176.600 -0.020 0.000 1.049 26 K CA 1.085 57.354 56.287 -0.031 0.000 0.929 26 K CB -0.006 32.472 32.500 -0.037 0.000 0.714 26 K HN 0.087 nan 8.250 nan 0.000 0.440 27 K N 0.478 120.871 120.400 -0.012 0.000 2.032 27 K HA -0.146 4.176 4.320 0.002 0.000 0.209 27 K C 2.289 178.889 176.600 0.001 0.000 1.048 27 K CA 1.373 57.657 56.287 -0.004 0.000 0.927 27 K CB -0.222 32.277 32.500 -0.001 0.000 0.712 27 K HN 0.150 nan 8.250 nan 0.000 0.441 28 A N 1.074 123.895 122.820 0.001 0.000 1.877 28 A HA -0.165 4.156 4.320 0.002 0.000 0.216 28 A C 2.274 179.869 177.584 0.017 0.000 1.186 28 A CA 2.140 54.182 52.037 0.009 0.000 0.620 28 A CB -1.005 17.999 19.000 0.007 0.000 0.822 28 A HN 0.276 nan 8.150 nan 0.000 0.443 29 T N -0.397 114.159 114.554 0.004 0.000 2.777 29 T HA -0.095 4.257 4.350 0.002 0.000 0.266 29 T C 1.879 176.587 174.700 0.012 0.000 1.040 29 T CA 1.432 63.533 62.100 0.001 0.000 1.141 29 T CB -0.449 68.395 68.868 -0.039 0.000 0.868 29 T HN 0.138 nan 8.240 nan 0.000 0.444 30 V N 1.398 121.312 119.914 0.001 0.000 2.332 30 V HA -0.184 3.937 4.120 0.002 0.000 0.248 30 V C 2.646 178.755 176.094 0.024 0.000 1.055 30 V CA 1.840 64.144 62.300 0.005 0.000 1.038 30 V CB -0.592 31.228 31.823 -0.004 0.000 0.651 30 V HN 0.375 nan 8.190 nan 0.000 0.450 31 E N 0.155 120.370 120.200 0.025 0.000 2.077 31 E HA -0.179 4.173 4.350 0.002 0.000 0.193 31 E C 2.067 178.696 176.600 0.048 0.000 0.989 31 E CA 1.395 57.812 56.400 0.029 0.000 0.800 31 E CB -0.368 29.345 29.700 0.022 0.000 0.746 31 E HN 0.549 nan 8.360 nan 0.000 0.452 32 L N -0.304 120.966 121.223 0.079 0.000 2.017 32 L HA -0.189 4.152 4.340 0.002 0.000 0.208 32 L C 2.486 179.475 176.870 0.198 0.000 1.073 32 L CA 0.966 55.887 54.840 0.135 0.000 0.745 32 L CB -0.448 41.754 42.059 0.239 0.000 0.894 32 L HN 0.197 nan 8.230 nan 0.000 0.432 33 L N -0.397 120.953 121.223 0.212 0.000 2.017 33 L HA -0.209 4.132 4.340 0.002 0.000 0.208 33 L C 2.383 179.305 176.870 0.086 0.000 1.073 33 L CA 1.090 56.047 54.840 0.194 0.000 0.745 33 L CB -0.549 41.550 42.059 0.067 0.000 0.894 33 L HN 0.334 nan 8.230 nan 0.000 0.432 34 N N -0.145 118.585 118.700 0.050 0.000 2.309 34 N HA -0.170 4.572 4.740 0.002 0.000 0.182 34 N C 1.893 177.417 175.510 0.024 0.000 1.018 34 N CA 0.888 53.956 53.050 0.029 0.000 0.876 34 N CB -0.152 38.349 38.487 0.022 0.000 0.972 34 N HN 0.251 nan 8.380 nan 0.000 0.434 35 R N 0.719 121.231 120.500 0.020 0.000 2.081 35 R HA -0.059 4.283 4.340 0.002 0.000 0.235 35 R C 1.810 178.112 176.300 0.004 0.000 1.131 35 R CA 1.169 57.272 56.100 0.005 0.000 0.960 35 R CB 0.161 30.454 30.300 -0.013 0.000 0.856 35 R HN 0.164 nan 8.270 nan 0.000 0.436 36 Q N -0.185 119.600 119.800 -0.025 0.000 2.079 36 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 36 Q C 2.236 178.251 176.000 0.026 0.000 0.974 36 Q CA 1.253 57.036 55.803 -0.034 0.000 0.840 36 Q CB -0.304 28.301 28.738 -0.223 0.000 0.898 36 Q HN 0.236 nan 8.270 nan 0.000 0.430 37 V N 1.388 121.298 119.914 -0.007 0.000 2.332 37 V HA -0.257 3.865 4.120 0.002 0.000 0.248 37 V C 2.352 178.497 176.094 0.084 0.000 1.055 37 V CA 1.468 63.781 62.300 0.021 0.000 1.038 37 V CB -0.565 31.264 31.823 0.010 0.000 0.651 37 V HN 0.254 nan 8.190 nan 0.000 0.450 38 I N 0.490 121.100 120.570 0.066 0.000 2.127 38 I HA -0.340 3.831 4.170 0.002 0.000 0.241 38 I C 2.798 178.961 176.117 0.077 0.000 1.075 38 I CA 2.237 63.574 61.300 0.061 0.000 1.334 38 I CB -0.439 37.584 38.000 0.039 0.000 1.040 38 I HN 0.504 nan 8.210 nan 0.000 0.405 39 Q N -0.005 119.853 119.800 0.098 0.000 2.230 39 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 39 Q C 2.056 178.096 176.000 0.067 0.000 0.963 39 Q CA 1.324 57.166 55.803 0.065 0.000 0.866 39 Q CB -0.450 28.306 28.738 0.029 0.000 0.931 39 Q HN 0.318 nan 8.270 nan 0.000 0.452 40 F N 1.362 121.275 119.950 -0.062 0.000 2.186 40 F HA -0.002 4.526 4.527 0.002 0.000 0.299 40 F C 2.018 177.791 175.800 -0.045 0.000 1.090 40 F CA 0.680 58.645 58.000 -0.060 0.000 1.307 40 F CB -0.112 38.875 39.000 -0.022 0.000 1.019 40 F HN 0.021 nan 8.300 nan 0.000 0.489 41 I N -0.445 120.216 120.570 0.151 0.000 2.202 41 I HA -0.273 3.899 4.170 0.002 0.000 0.242 41 I C 2.215 178.344 176.117 0.020 0.000 1.091 41 I CA 1.520 62.865 61.300 0.075 0.000 1.368 41 I CB -0.369 37.670 38.000 0.066 0.000 1.058 41 I HN 0.019 nan 8.210 nan 0.000 0.410 42 D N 0.919 121.325 120.400 0.010 0.000 2.123 42 D HA -0.209 4.433 4.640 0.002 0.000 0.196 42 D C 2.029 178.288 176.300 -0.069 0.000 0.992 42 D CA 1.214 55.204 54.000 -0.016 0.000 0.833 42 D CB -0.046 40.751 40.800 -0.005 0.000 0.954 42 D HN 0.100 nan 8.370 nan 0.000 0.455 43 L N 0.074 121.219 121.223 -0.130 0.000 2.131 43 L HA -0.091 4.251 4.340 0.002 0.000 0.210 43 L C 2.306 179.062 176.870 -0.189 0.000 1.092 43 L CA 1.369 56.068 54.840 -0.235 0.000 0.759 43 L CB -0.579 41.199 42.059 -0.468 0.000 0.903 43 L HN -0.081 nan 8.230 nan 0.000 0.435 44 S N -0.592 115.035 115.700 -0.123 0.000 2.356 44 S HA -0.159 4.313 4.470 0.002 0.000 0.223 44 S C 1.886 176.411 174.600 -0.125 0.000 1.032 44 S CA 1.674 59.821 58.200 -0.089 0.000 1.005 44 S CB -0.394 62.791 63.200 -0.025 0.000 0.867 44 S HN 0.433 nan 8.310 nan 0.000 0.449 45 L N 0.753 121.918 121.223 -0.097 0.000 2.046 45 L HA -0.086 4.255 4.340 0.002 0.000 0.208 45 L C 2.248 179.007 176.870 -0.184 0.000 1.077 45 L CA 1.122 55.899 54.840 -0.104 0.000 0.747 45 L CB -0.631 41.411 42.059 -0.027 0.000 0.896 45 L HN 0.282 nan 8.230 nan 0.000 0.432 46 I N -0.332 120.125 120.570 -0.188 0.000 2.208 46 I HA -0.299 3.873 4.170 0.002 0.000 0.245 46 I C 2.543 178.421 176.117 -0.397 0.000 1.097 46 I CA 1.551 62.654 61.300 -0.327 0.000 1.363 46 I CB -0.426 37.430 38.000 -0.241 0.000 1.051 46 I HN 0.265 nan 8.210 nan 0.000 0.413 47 T N 0.479 114.890 114.554 -0.237 0.000 2.684 47 T HA -0.171 4.180 4.350 0.002 0.000 0.267 47 T C 1.985 176.455 174.700 -0.384 0.000 1.036 47 T CA 1.142 63.132 62.100 -0.182 0.000 1.148 47 T CB -0.083 68.755 68.868 -0.049 0.000 0.863 47 T HN 0.181 nan 8.240 nan 0.000 0.436 48 K N 0.806 120.888 120.400 -0.529 0.000 2.097 48 K HA -0.029 4.293 4.320 0.002 0.000 0.205 48 K C 2.447 178.389 176.600 -1.097 0.000 1.050 48 K CA 0.973 56.687 56.287 -0.956 0.000 0.938 48 K CB -0.372 31.464 32.500 -1.107 0.000 0.718 48 K HN 0.289 nan 8.250 nan 0.000 0.442 49 Q N 1.047 120.463 119.800 -0.641 0.000 2.077 49 Q HA -0.129 4.212 4.340 0.002 0.000 0.206 49 Q C 1.816 177.726 176.000 -0.149 0.000 0.989 49 Q CA 2.217 57.892 55.803 -0.214 0.000 0.853 49 Q CB -0.336 28.316 28.738 -0.142 0.000 0.907 49 Q HN 0.264 nan 8.270 nan 0.000 0.418 50 A N -0.598 122.034 122.820 -0.313 0.000 1.898 50 A HA -0.198 4.123 4.320 0.002 0.000 0.216 50 A C 2.000 179.396 177.584 -0.314 0.000 1.181 50 A CA 1.763 53.621 52.037 -0.298 0.000 0.620 50 A CB -1.131 17.788 19.000 -0.135 0.000 0.819 50 A HN 0.795 nan 8.150 nan 0.000 0.442 51 H N -2.520 116.328 119.070 -0.370 0.000 2.387 51 H HA -0.174 4.384 4.556 0.002 0.000 0.299 51 H C 1.756 177.121 175.328 0.062 0.000 1.090 51 H CA 1.799 57.684 56.048 -0.270 0.000 1.332 51 H CB -0.224 29.241 29.762 -0.494 0.000 1.386 51 H HN 0.570 nan 8.280 nan 0.000 0.516 52 W N 0.918 122.229 121.300 0.018 0.000 2.388 52 W HA 0.004 4.666 4.660 0.002 0.000 0.294 52 W C 0.953 177.489 176.519 0.029 0.000 1.212 52 W CA 0.578 57.932 57.345 0.015 0.000 1.271 52 W CB -0.435 29.076 29.460 0.083 0.000 1.126 52 W HN 0.383 nan 8.180 nan 0.000 0.535 53 N N -0.006 118.818 118.700 0.207 0.000 2.234 53 N HA 0.079 4.820 4.740 0.002 0.000 0.227 53 N C 0.226 175.812 175.510 0.125 0.000 1.151 53 N CA 0.122 53.283 53.050 0.186 0.000 0.865 53 N CB 0.155 38.788 38.487 0.245 0.000 1.066 53 N HN 0.180 nan 8.380 nan 0.000 0.515 54 M N 0.369 119.997 119.600 0.046 0.000 2.409 54 M HA 0.534 5.016 4.480 0.002 0.000 0.329 54 M C -0.178 176.279 176.300 0.262 0.000 1.180 54 M CA -0.554 54.845 55.300 0.165 0.000 1.053 54 M CB 1.787 34.429 32.600 0.070 0.000 1.586 54 M HN -0.119 nan 8.290 nan 0.000 0.461 55 R N 1.060 121.689 120.500 0.216 0.000 2.710 55 R HA 0.962 5.303 4.340 0.002 0.000 0.270 55 R C -0.644 175.717 176.300 0.101 0.000 1.021 55 R CA -0.552 55.573 56.100 0.042 0.000 0.889 55 R CB 1.444 31.678 30.300 -0.109 0.000 1.243 55 R HN 1.192 nan 8.270 nan 0.000 0.464 56 G N 0.139 108.972 108.800 0.055 0.000 2.316 56 G HA2 0.327 4.288 3.960 0.002 0.000 0.349 56 G HA3 0.327 4.288 3.960 0.002 0.000 0.349 56 G C -1.169 173.783 174.900 0.087 0.000 1.274 56 G CA -0.504 44.634 45.100 0.063 0.000 1.018 56 G HN 0.884 nan 8.290 nan 0.000 0.486 57 A N -0.271 122.586 122.820 0.062 0.000 2.531 57 A HA 0.508 4.829 4.320 0.002 0.000 0.236 57 A C 1.308 178.931 177.584 0.065 0.000 1.062 57 A CA 1.668 53.736 52.037 0.052 0.000 0.760 57 A CB -0.124 18.894 19.000 0.030 0.000 0.995 57 A HN 2.507 nan 8.150 nan 0.000 0.501 58 N N -0.248 118.484 118.700 0.054 0.000 2.782 58 N HA -0.240 4.501 4.740 0.002 0.000 0.251 58 N C 0.115 175.650 175.510 0.042 0.000 1.101 58 N CA 1.484 54.548 53.050 0.024 0.000 0.764 58 N CB -1.924 36.554 38.487 -0.015 0.000 1.122 58 N HN 0.805 nan 8.380 nan 0.000 0.561 59 F N 0.654 120.584 119.950 -0.034 0.000 2.069 59 F HA -0.113 4.415 4.527 0.002 0.000 0.298 59 F C 2.075 177.854 175.800 -0.035 0.000 1.113 59 F CA 2.034 60.010 58.000 -0.041 0.000 1.214 59 F CB -0.569 38.392 39.000 -0.065 0.000 0.978 59 F HN 0.202 nan 8.300 nan 0.000 0.474 60 I N 0.917 121.395 120.570 -0.153 0.000 2.202 60 I HA -0.117 4.054 4.170 0.002 0.000 0.242 60 I C 2.395 178.358 176.117 -0.256 0.000 1.091 60 I CA 1.774 62.896 61.300 -0.296 0.000 1.368 60 I CB -1.153 36.859 38.000 0.022 0.000 1.058 60 I HN 0.222 nan 8.210 nan 0.000 0.410 61 A N -0.570 122.148 122.820 -0.170 0.000 1.930 61 A HA -0.097 4.224 4.320 0.002 0.000 0.217 61 A C 2.341 179.786 177.584 -0.231 0.000 1.175 61 A CA 1.864 53.798 52.037 -0.172 0.000 0.627 61 A CB -1.090 17.825 19.000 -0.141 0.000 0.815 61 A HN 0.315 nan 8.150 nan 0.000 0.443 62 V N -0.535 119.235 119.914 -0.240 0.000 2.379 62 V HA -0.245 3.876 4.120 0.002 0.000 0.245 62 V C 2.438 178.351 176.094 -0.301 0.000 1.044 62 V CA 2.347 64.490 62.300 -0.260 0.000 1.036 62 V CB -1.022 30.692 31.823 -0.182 0.000 0.664 62 V HN 0.860 nan 8.190 nan 0.000 0.453 63 H N 0.813 119.577 119.070 -0.510 0.000 2.319 63 H HA -0.193 4.364 4.556 0.002 0.000 0.299 63 H C 2.256 177.447 175.328 -0.227 0.000 1.092 63 H CA 2.408 58.159 56.048 -0.496 0.000 1.302 63 H CB 0.034 29.153 29.762 -1.072 0.000 1.373 63 H HN 0.527 nan 8.280 nan 0.000 0.497 64 E N -0.200 119.845 120.200 -0.259 0.000 2.107 64 E HA -0.159 4.192 4.350 0.002 0.000 0.191 64 E C 2.375 178.777 176.600 -0.330 0.000 0.982 64 E CA 0.874 57.128 56.400 -0.242 0.000 0.809 64 E CB -0.115 29.503 29.700 -0.137 0.000 0.756 64 E HN 0.548 nan 8.360 nan 0.000 0.459 65 M N 0.902 120.269 119.600 -0.389 0.000 2.082 65 M HA -0.221 4.260 4.480 0.002 0.000 0.258 65 M C 2.016 177.743 176.300 -0.954 0.000 1.069 65 M CA 1.606 56.561 55.300 -0.575 0.000 1.102 65 M CB -0.045 32.226 32.600 -0.547 0.000 1.336 65 M HN 0.109 nan 8.290 nan 0.000 0.404 66 L N -0.222 120.510 121.223 -0.819 0.000 2.201 66 L HA -0.203 4.138 4.340 0.002 0.000 0.212 66 L C 1.937 178.435 176.870 -0.620 0.000 1.105 66 L CA 1.014 55.379 54.840 -0.792 0.000 0.775 66 L CB -0.804 40.971 42.059 -0.474 0.000 0.913 66 L HN 0.330 nan 8.230 nan 0.000 0.440 67 D N 0.216 120.259 120.400 -0.595 0.000 2.117 67 D HA -0.142 4.499 4.640 0.002 0.000 0.197 67 D C 2.164 178.270 176.300 -0.322 0.000 0.987 67 D CA 1.424 55.105 54.000 -0.532 0.000 0.829 67 D CB -0.069 40.474 40.800 -0.429 0.000 0.961 67 D HN 0.224 nan 8.370 nan 0.000 0.460 68 G N -0.655 107.968 108.800 -0.295 0.000 2.408 68 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 68 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 68 G C 1.310 176.183 174.900 -0.046 0.000 1.150 68 G CA 0.280 45.296 45.100 -0.141 0.000 0.776 68 G HN 0.186 nan 8.290 nan 0.000 0.542 69 F N 1.306 121.008 119.950 -0.413 0.000 2.134 69 F HA 0.023 4.552 4.527 0.002 0.000 0.299 69 F C 2.614 178.297 175.800 -0.196 0.000 1.097 69 F CA 0.957 58.618 58.000 -0.566 0.000 1.264 69 F CB -0.962 37.684 39.000 -0.591 0.000 1.001 69 F HN 0.133 nan 8.300 nan 0.000 0.479 70 R N 0.755 121.257 120.500 0.003 0.000 2.083 70 R HA -0.150 4.191 4.340 0.002 0.000 0.237 70 R C 1.966 178.274 176.300 0.013 0.000 1.137 70 R CA 2.382 58.462 56.100 -0.034 0.000 0.951 70 R CB -1.325 28.869 30.300 -0.176 0.000 0.851 70 R HN 0.200 nan 8.270 nan 0.000 0.434 71 T N 0.463 115.016 114.554 -0.001 0.000 2.684 71 T HA -0.132 4.220 4.350 0.002 0.000 0.267 71 T C 1.831 176.577 174.700 0.077 0.000 1.036 71 T CA 1.718 63.832 62.100 0.024 0.000 1.148 71 T CB -0.635 68.235 68.868 0.005 0.000 0.863 71 T HN 0.462 nan 8.240 nan 0.000 0.436 72 A N 1.113 124.025 122.820 0.153 0.000 1.902 72 A HA 0.016 4.337 4.320 0.002 0.000 0.217 72 A C 2.332 180.094 177.584 0.298 0.000 1.181 72 A CA 1.185 53.363 52.037 0.234 0.000 0.623 72 A CB -0.846 18.466 19.000 0.521 0.000 0.818 72 A HN 0.474 nan 8.150 nan 0.000 0.443 73 L N -0.135 121.289 121.223 0.335 0.000 2.046 73 L HA -0.171 4.170 4.340 0.002 0.000 0.208 73 L C 3.041 180.095 176.870 0.307 0.000 1.077 73 L CA 1.880 56.943 54.840 0.371 0.000 0.747 73 L CB -0.868 41.300 42.059 0.182 0.000 0.896 73 L HN 0.670 nan 8.230 nan 0.000 0.432 74 T N -4.391 110.260 114.554 0.163 0.000 2.904 74 T HA -0.146 4.205 4.350 0.002 0.000 0.267 74 T C 1.488 176.229 174.700 0.069 0.000 1.059 74 T CA 1.061 63.225 62.100 0.107 0.000 1.137 74 T CB -0.299 68.604 68.868 0.059 0.000 0.879 74 T HN 0.180 nan 8.240 nan 0.000 0.467 75 D N 0.999 121.415 120.400 0.026 0.000 2.104 75 D HA -0.117 4.525 4.640 0.002 0.000 0.194 75 D C 2.199 178.451 176.300 -0.080 0.000 0.994 75 D CA 1.273 55.233 54.000 -0.067 0.000 0.830 75 D CB -0.463 40.238 40.800 -0.164 0.000 0.959 75 D HN 0.496 nan 8.370 nan 0.000 0.452 76 H N 0.209 119.324 119.070 0.076 0.000 2.357 76 H HA -0.056 4.501 4.556 0.002 0.000 0.301 76 H C 2.355 177.624 175.328 -0.100 0.000 1.082 76 H CA 1.011 57.062 56.048 0.004 0.000 1.342 76 H CB -0.254 29.559 29.762 0.085 0.000 1.389 76 H HN 0.207 nan 8.280 nan 0.000 0.511 77 L N -0.037 121.233 121.223 0.079 0.000 2.156 77 L HA -0.001 4.341 4.340 0.002 0.000 0.208 77 L C 1.640 178.504 176.870 -0.010 0.000 1.095 77 L CA 1.604 56.430 54.840 -0.024 0.000 0.770 77 L CB -0.385 41.725 42.059 0.084 0.000 0.914 77 L HN -0.176 nan 8.230 nan 0.000 0.439 78 D N 0.510 120.916 120.400 0.010 0.000 2.097 78 D HA -0.157 4.484 4.640 0.002 0.000 0.195 78 D C 2.162 178.450 176.300 -0.020 0.000 0.989 78 D CA 2.042 56.039 54.000 -0.004 0.000 0.827 78 D CB -0.406 40.392 40.800 -0.004 0.000 0.966 78 D HN 0.433 nan 8.370 nan 0.000 0.456 79 T N 0.781 115.320 114.554 -0.025 0.000 2.720 79 T HA -0.125 4.227 4.350 0.002 0.000 0.268 79 T C 2.133 176.802 174.700 -0.052 0.000 1.037 79 T CA 1.013 63.092 62.100 -0.035 0.000 1.144 79 T CB -0.137 68.718 68.868 -0.022 0.000 0.864 79 T HN 0.161 nan 8.240 nan 0.000 0.444 80 M N 0.788 120.353 119.600 -0.058 0.000 2.132 80 M HA -0.001 4.480 4.480 0.002 0.000 0.263 80 M C 2.871 179.142 176.300 -0.048 0.000 1.065 80 M CA 1.462 56.722 55.300 -0.067 0.000 1.122 80 M CB -0.472 32.086 32.600 -0.070 0.000 1.365 80 M HN 0.302 nan 8.290 nan 0.000 0.411 81 A N 0.437 123.236 122.820 -0.035 0.000 1.902 81 A HA -0.183 4.139 4.320 0.002 0.000 0.217 81 A C 1.931 179.499 177.584 -0.026 0.000 1.181 81 A CA 1.764 53.788 52.037 -0.021 0.000 0.623 81 A CB -0.696 18.298 19.000 -0.010 0.000 0.818 81 A HN 0.532 nan 8.150 nan 0.000 0.443 82 E N -1.114 119.067 120.200 -0.031 0.000 2.150 82 E HA -0.187 4.165 4.350 0.002 0.000 0.193 82 E C 2.255 178.827 176.600 -0.046 0.000 0.985 82 E CA 1.030 57.410 56.400 -0.033 0.000 0.814 82 E CB -0.094 29.587 29.700 -0.032 0.000 0.752 82 E HN 0.471 nan 8.360 nan 0.000 0.466 83 R N 1.311 121.774 120.500 -0.061 0.000 2.081 83 R HA -0.088 4.253 4.340 0.002 0.000 0.235 83 R C 2.011 178.271 176.300 -0.067 0.000 1.131 83 R CA 1.585 57.638 56.100 -0.079 0.000 0.960 83 R CB -0.603 29.625 30.300 -0.119 0.000 0.856 83 R HN 0.131 nan 8.270 nan 0.000 0.436 84 A N -0.338 122.451 122.820 -0.053 0.000 1.902 84 A HA -0.101 4.221 4.320 0.002 0.000 0.217 84 A C 2.271 179.835 177.584 -0.034 0.000 1.181 84 A CA 1.825 53.840 52.037 -0.037 0.000 0.623 84 A CB -0.628 18.360 19.000 -0.020 0.000 0.818 84 A HN 0.193 nan 8.150 nan 0.000 0.443 85 V N -0.344 119.551 119.914 -0.031 0.000 2.453 85 V HA -0.269 3.852 4.120 0.002 0.000 0.247 85 V C 2.529 178.601 176.094 -0.036 0.000 1.048 85 V CA 2.014 64.298 62.300 -0.027 0.000 1.049 85 V CB -0.927 30.884 31.823 -0.020 0.000 0.672 85 V HN 0.624 nan 8.190 nan 0.000 0.457 86 Q N -0.169 119.604 119.800 -0.045 0.000 2.181 86 Q HA -0.125 4.216 4.340 0.002 0.000 0.205 86 Q C 1.889 177.850 176.000 -0.066 0.000 0.980 86 Q CA 1.385 57.156 55.803 -0.054 0.000 0.862 86 Q CB -0.179 28.524 28.738 -0.058 0.000 0.905 86 Q HN 0.539 nan 8.270 nan 0.000 0.429 87 L N -0.999 120.186 121.223 -0.062 0.000 2.612 87 L HA 0.173 4.514 4.340 0.002 0.000 0.230 87 L C 0.978 177.812 176.870 -0.061 0.000 1.140 87 L CA 0.345 55.145 54.840 -0.067 0.000 0.896 87 L CB 0.081 42.104 42.059 -0.060 0.000 1.065 87 L HN 0.428 nan 8.230 nan 0.000 0.447 88 G N -0.480 108.288 108.800 -0.053 0.000 2.176 88 G HA2 -0.207 3.755 3.960 0.002 0.000 0.232 88 G HA3 -0.207 3.755 3.960 0.002 0.000 0.232 88 G C 0.494 175.382 174.900 -0.020 0.000 0.986 88 G CA -0.230 44.847 45.100 -0.039 0.000 0.643 88 G HN 0.506 nan 8.290 nan 0.000 0.522 89 G N -1.173 107.615 108.800 -0.020 0.000 2.535 89 G HA2 0.653 4.614 3.960 0.002 0.000 0.303 89 G HA3 0.653 4.614 3.960 0.002 0.000 0.303 89 G C -0.263 174.633 174.900 -0.006 0.000 1.237 89 G CA -0.027 45.067 45.100 -0.010 0.000 0.986 89 G HN 0.901 nan 8.290 nan 0.000 0.494 90 V N 0.551 120.465 119.914 -0.001 0.000 2.398 90 V HA 0.584 4.706 4.120 0.002 0.000 0.286 90 V C 0.660 176.756 176.094 0.003 0.000 1.026 90 V CA -0.733 61.568 62.300 0.002 0.000 0.868 90 V CB 1.048 32.874 31.823 0.006 0.000 0.982 90 V HN 0.993 nan 8.190 nan 0.000 0.443 91 A N 6.393 129.214 122.820 0.002 0.000 2.366 91 A HA 0.744 5.065 4.320 0.002 0.000 0.272 91 A C -0.517 177.072 177.584 0.009 0.000 1.135 91 A CA -0.304 51.735 52.037 0.004 0.000 0.804 91 A CB 0.125 19.126 19.000 0.001 0.000 1.064 91 A HN 0.815 nan 8.150 nan 0.000 0.499 92 L N 2.892 124.122 121.223 0.013 0.000 2.280 92 L HA 0.608 4.950 4.340 0.002 0.000 0.287 92 L C 0.916 177.799 176.870 0.021 0.000 1.023 92 L CA -0.106 54.744 54.840 0.016 0.000 0.819 92 L CB 1.874 43.943 42.059 0.017 0.000 1.212 92 L HN 0.880 nan 8.230 nan 0.000 0.420 93 G N 0.715 109.528 108.800 0.022 0.000 4.908 93 G HA2 0.125 4.087 3.960 0.002 0.000 0.267 93 G HA3 0.125 4.087 3.960 0.002 0.000 0.267 93 G C 0.179 175.095 174.900 0.028 0.000 0.958 93 G CA -0.047 45.070 45.100 0.027 0.000 0.743 93 G HN 0.507 nan 8.290 nan 0.000 0.410 94 T N -2.890 111.679 114.554 0.025 0.000 2.899 94 T HA 0.379 4.731 4.350 0.002 0.000 0.284 94 T C 1.594 176.311 174.700 0.028 0.000 1.004 94 T CA 0.348 62.464 62.100 0.026 0.000 1.043 94 T CB 1.656 70.537 68.868 0.022 0.000 1.013 94 T HN -0.138 nan 8.240 nan 0.000 0.518 95 T N 1.555 116.127 114.554 0.030 0.000 2.685 95 T HA -0.194 4.157 4.350 0.002 0.000 0.268 95 T C 2.021 176.738 174.700 0.029 0.000 1.034 95 T CA 2.004 64.123 62.100 0.032 0.000 1.149 95 T CB -0.414 68.475 68.868 0.034 0.000 0.860 95 T HN 0.666 nan 8.240 nan 0.000 0.449 96 Q N 0.226 120.042 119.800 0.026 0.000 2.119 96 Q HA 0.017 4.358 4.340 0.002 0.000 0.201 96 Q C 2.504 178.518 176.000 0.022 0.000 0.972 96 Q CA 0.822 56.638 55.803 0.023 0.000 0.847 96 Q CB -0.599 28.151 28.738 0.020 0.000 0.903 96 Q HN 0.356 nan 8.270 nan 0.000 0.433 97 V N 0.438 120.365 119.914 0.022 0.000 2.307 97 V HA -0.215 3.906 4.120 0.002 0.000 0.245 97 V C 1.928 178.036 176.094 0.023 0.000 1.045 97 V CA 1.237 63.550 62.300 0.021 0.000 1.024 97 V CB -0.479 31.357 31.823 0.021 0.000 0.651 97 V HN 0.338 nan 8.190 nan 0.000 0.449 98 I N 0.907 121.493 120.570 0.027 0.000 2.179 98 I HA -0.218 3.953 4.170 0.002 0.000 0.242 98 I C 2.354 178.488 176.117 0.027 0.000 1.088 98 I CA 1.984 63.301 61.300 0.028 0.000 1.357 98 I CB -1.840 36.178 38.000 0.031 0.000 1.051 98 I HN 0.427 nan 8.210 nan 0.000 0.409 99 N N 0.949 119.666 118.700 0.028 0.000 2.104 99 N HA -0.165 4.576 4.740 0.002 0.000 0.190 99 N C 1.884 177.409 175.510 0.025 0.000 1.024 99 N CA 1.866 54.934 53.050 0.029 0.000 0.853 99 N CB 0.040 38.544 38.487 0.030 0.000 1.008 99 N HN 0.173 nan 8.380 nan 0.000 0.424 100 S N -0.603 115.110 115.700 0.022 0.000 2.387 100 S HA 0.061 4.532 4.470 0.002 0.000 0.226 100 S C 1.406 176.016 174.600 0.017 0.000 1.026 100 S CA 0.787 58.998 58.200 0.019 0.000 0.972 100 S CB 0.022 63.233 63.200 0.017 0.000 0.814 100 S HN 0.329 nan 8.310 nan 0.000 0.477 101 K N 0.760 121.170 120.400 0.018 0.000 2.360 101 K HA 0.185 4.507 4.320 0.002 0.000 0.196 101 K C 0.743 177.352 176.600 0.016 0.000 1.049 101 K CA 0.089 56.386 56.287 0.016 0.000 1.049 101 K CB -0.174 32.335 32.500 0.016 0.000 0.881 101 K HN 0.222 nan 8.250 nan 0.000 0.542 102 T N 3.856 118.422 114.554 0.019 0.000 2.934 102 T HA 0.054 4.406 4.350 0.002 0.000 0.306 102 T C -1.633 173.074 174.700 0.013 0.000 1.042 102 T CA -0.997 61.113 62.100 0.017 0.000 1.145 102 T CB 0.787 69.667 68.868 0.020 0.000 0.982 102 T HN 0.011 nan 8.240 nan 0.000 0.544 103 P HA 0.208 nan 4.420 nan 0.000 0.255 103 P C -0.052 177.252 177.300 0.007 0.000 1.248 103 P CA 0.149 63.252 63.100 0.004 0.000 0.807 103 P CB 0.164 31.862 31.700 -0.004 0.000 1.150 104 L N 0.671 121.900 121.223 0.011 0.000 2.305 104 L HA 0.302 4.643 4.340 0.002 0.000 0.281 104 L C 0.942 177.836 176.870 0.039 0.000 1.085 104 L CA -0.901 53.952 54.840 0.022 0.000 0.813 104 L CB 0.869 42.938 42.059 0.017 0.000 1.157 104 L HN -0.128 nan 8.230 nan 0.000 0.436 105 K N 2.380 122.806 120.400 0.044 0.000 2.451 105 K HA 0.012 4.334 4.320 0.002 0.000 0.280 105 K C 0.322 176.963 176.600 0.069 0.000 1.020 105 K CA -0.118 56.194 56.287 0.042 0.000 1.008 105 K CB 0.709 33.224 32.500 0.026 0.000 0.917 105 K HN 0.577 nan 8.250 nan 0.000 0.478 106 S N 3.567 119.302 115.700 0.059 0.000 2.702 106 S HA -0.164 4.307 4.470 0.002 0.000 0.314 106 S C -0.668 173.993 174.600 0.102 0.000 1.244 106 S CA -0.108 58.142 58.200 0.083 0.000 1.058 106 S CB -0.077 63.157 63.200 0.056 0.000 0.783 106 S HN 0.458 nan 8.310 nan 0.000 0.503 107 Y N 7.300 127.619 120.300 0.032 0.000 2.377 107 Y HA 0.356 4.907 4.550 0.002 0.000 0.330 107 Y C -1.655 174.265 175.900 0.033 0.000 1.108 107 Y CA -1.931 56.192 58.100 0.038 0.000 1.308 107 Y CB 0.592 39.087 38.460 0.059 0.000 1.216 107 Y HN 0.529 nan 8.280 nan 0.000 0.518 108 P HA 0.037 nan 4.420 nan 0.000 0.271 108 P C -0.090 177.180 177.300 -0.049 0.000 1.216 108 P CA 0.263 63.237 63.100 -0.209 0.000 0.771 108 P CB 1.085 32.587 31.700 -0.331 0.000 0.864 109 L N 1.669 122.901 121.223 0.016 0.000 2.607 109 L HA 0.073 4.415 4.340 0.002 0.000 0.228 109 L C 0.873 177.749 176.870 0.010 0.000 1.123 109 L CA 0.481 55.368 54.840 0.078 0.000 0.890 109 L CB -0.314 41.799 42.059 0.090 0.000 1.103 109 L HN 0.380 nan 8.230 nan 0.000 0.468 110 D N 0.291 120.646 120.400 -0.074 0.000 2.571 110 D HA 0.139 4.780 4.640 0.002 0.000 0.239 110 D C 0.320 176.442 176.300 -0.296 0.000 1.267 110 D CA -0.253 53.684 54.000 -0.105 0.000 0.823 110 D CB -0.215 40.587 40.800 0.004 0.000 1.056 110 D HN 0.316 nan 8.370 nan 0.000 0.494 111 I N -2.822 117.481 120.570 -0.444 0.000 2.607 111 I HA 0.609 4.781 4.170 0.002 0.000 0.305 111 I C -0.058 175.670 176.117 -0.649 0.000 0.995 111 I CA -0.865 60.139 61.300 -0.493 0.000 1.148 111 I CB 1.701 39.421 38.000 -0.465 0.000 1.323 111 I HN -0.268 nan 8.210 nan 0.000 0.461 112 H N 1.243 120.345 119.070 0.053 0.000 2.916 112 H HA 0.285 4.842 4.556 0.002 0.000 0.229 112 H C -0.156 175.322 175.328 0.251 0.000 0.917 112 H CA -0.414 55.767 56.048 0.221 0.000 1.048 112 H CB -0.010 29.824 29.762 0.120 0.000 1.417 112 H HN 0.577 nan 8.280 nan 0.000 0.445 113 N N 1.379 120.221 118.700 0.237 0.000 2.454 113 N HA 0.004 4.746 4.740 0.002 0.000 0.254 113 N C 0.865 176.521 175.510 0.243 0.000 1.228 113 N CA -0.058 53.105 53.050 0.188 0.000 0.900 113 N CB 1.843 40.390 38.487 0.101 0.000 1.089 113 N HN -0.062 nan 8.380 nan 0.000 0.449 114 V N 1.622 121.666 119.914 0.217 0.000 2.282 114 V HA -0.288 3.833 4.120 0.002 0.000 0.249 114 V C 2.217 178.402 176.094 0.151 0.000 1.057 114 V CA 1.656 64.076 62.300 0.199 0.000 1.032 114 V CB -0.431 31.478 31.823 0.143 0.000 0.645 114 V HN 0.703 nan 8.190 nan 0.000 0.447 115 Q N -0.567 119.293 119.800 0.099 0.000 2.124 115 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 115 Q C 2.067 178.101 176.000 0.055 0.000 0.977 115 Q CA 1.579 57.420 55.803 0.064 0.000 0.850 115 Q CB -0.544 28.219 28.738 0.042 0.000 0.901 115 Q HN 0.655 nan 8.270 nan 0.000 0.429 116 D N -0.324 120.098 120.400 0.037 0.000 2.117 116 D HA -0.123 4.518 4.640 0.002 0.000 0.198 116 D C 1.872 178.147 176.300 -0.042 0.000 0.982 116 D CA 1.061 55.039 54.000 -0.036 0.000 0.828 116 D CB -0.300 40.437 40.800 -0.105 0.000 0.967 116 D HN 0.437 nan 8.370 nan 0.000 0.464 117 H N 0.158 119.273 119.070 0.076 0.000 2.353 117 H HA 0.002 4.559 4.556 0.002 0.000 0.300 117 H C 2.263 177.667 175.328 0.127 0.000 1.090 117 H CA 0.769 56.905 56.048 0.148 0.000 1.327 117 H CB -0.067 29.793 29.762 0.163 0.000 1.383 117 H HN 0.046 nan 8.280 nan 0.000 0.508 118 L N 0.259 121.592 121.223 0.184 0.000 2.046 118 L HA -0.208 4.134 4.340 0.002 0.000 0.208 118 L C 2.210 179.135 176.870 0.092 0.000 1.077 118 L CA 1.417 56.319 54.840 0.104 0.000 0.747 118 L CB -0.232 41.860 42.059 0.055 0.000 0.896 118 L HN 0.227 nan 8.230 nan 0.000 0.432 119 K N -0.505 119.939 120.400 0.073 0.000 2.057 119 K HA -0.140 4.181 4.320 0.002 0.000 0.206 119 K C 2.127 178.769 176.600 0.069 0.000 1.050 119 K CA 1.035 57.354 56.287 0.053 0.000 0.935 119 K CB -0.006 32.508 32.500 0.023 0.000 0.715 119 K HN 0.182 nan 8.250 nan 0.000 0.439 120 E N 0.893 121.135 120.200 0.070 0.000 2.072 120 E HA -0.153 4.198 4.350 0.002 0.000 0.191 120 E C 2.123 178.883 176.600 0.267 0.000 0.985 120 E CA 0.991 57.444 56.400 0.089 0.000 0.801 120 E CB -0.172 29.472 29.700 -0.093 0.000 0.750 120 E HN 0.292 nan 8.360 nan 0.000 0.452 121 L N 0.624 122.040 121.223 0.322 0.000 2.046 121 L HA -0.161 4.181 4.340 0.002 0.000 0.208 121 L C 2.596 179.616 176.870 0.251 0.000 1.077 121 L CA 1.228 56.254 54.840 0.310 0.000 0.747 121 L CB -0.576 41.588 42.059 0.174 0.000 0.896 121 L HN 0.057 nan 8.230 nan 0.000 0.432 122 A N -0.087 122.820 122.820 0.144 0.000 1.908 122 A HA -0.250 4.072 4.320 0.002 0.000 0.218 122 A C 1.942 179.615 177.584 0.148 0.000 1.181 122 A CA 2.081 54.192 52.037 0.123 0.000 0.627 122 A CB -0.582 18.468 19.000 0.083 0.000 0.818 122 A HN 0.366 nan 8.150 nan 0.000 0.445 123 D N -0.552 119.925 120.400 0.128 0.000 2.104 123 D HA -0.136 4.505 4.640 0.002 0.000 0.194 123 D C 2.212 178.580 176.300 0.113 0.000 0.994 123 D CA 1.370 55.430 54.000 0.100 0.000 0.830 123 D CB -0.299 40.545 40.800 0.072 0.000 0.959 123 D HN 0.475 nan 8.370 nan 0.000 0.452 124 R N -0.871 119.726 120.500 0.161 0.000 2.093 124 R HA -0.041 4.300 4.340 0.002 0.000 0.224 124 R C 2.319 178.663 176.300 0.073 0.000 1.101 124 R CA 0.476 56.648 56.100 0.120 0.000 0.979 124 R CB -0.253 30.142 30.300 0.158 0.000 0.877 124 R HN 0.233 nan 8.270 nan 0.000 0.441 125 Y N 0.689 120.992 120.300 0.005 0.000 2.224 125 Y HA -0.191 4.360 4.550 0.002 0.000 0.289 125 Y C 2.438 178.313 175.900 -0.041 0.000 1.146 125 Y CA 1.370 59.451 58.100 -0.032 0.000 1.182 125 Y CB -0.369 38.096 38.460 0.008 0.000 0.983 125 Y HN 0.118 nan 8.280 nan 0.000 0.524 126 A N -0.810 122.090 122.820 0.134 0.000 1.930 126 A HA -0.116 4.205 4.320 0.002 0.000 0.217 126 A C 2.387 179.979 177.584 0.012 0.000 1.175 126 A CA 1.707 53.783 52.037 0.065 0.000 0.627 126 A CB -1.107 17.934 19.000 0.067 0.000 0.815 126 A HN 0.234 nan 8.150 nan 0.000 0.443 127 V N -0.364 119.552 119.914 0.003 0.000 2.295 127 V HA -0.225 3.896 4.120 0.002 0.000 0.246 127 V C 2.557 178.614 176.094 -0.061 0.000 1.049 127 V CA 2.047 64.333 62.300 -0.023 0.000 1.024 127 V CB -0.774 31.039 31.823 -0.017 0.000 0.648 127 V HN 0.371 nan 8.190 nan 0.000 0.447 128 V N 0.198 120.044 119.914 -0.114 0.000 2.358 128 V HA -0.193 3.928 4.120 0.002 0.000 0.246 128 V C 2.686 178.689 176.094 -0.151 0.000 1.047 128 V CA 1.858 64.050 62.300 -0.181 0.000 1.035 128 V CB -1.074 30.517 31.823 -0.388 0.000 0.658 128 V HN 0.542 nan 8.190 nan 0.000 0.452 129 A N 0.578 123.321 122.820 -0.128 0.000 1.877 129 A HA -0.217 4.105 4.320 0.002 0.000 0.216 129 A C 2.062 179.606 177.584 -0.067 0.000 1.186 129 A CA 2.053 54.033 52.037 -0.094 0.000 0.620 129 A CB -0.656 18.315 19.000 -0.049 0.000 0.822 129 A HN 0.578 nan 8.150 nan 0.000 0.443 130 N N -0.074 118.596 118.700 -0.049 0.000 2.188 130 N HA -0.127 4.615 4.740 0.002 0.000 0.184 130 N C 1.406 176.883 175.510 -0.055 0.000 1.018 130 N CA 1.631 54.656 53.050 -0.042 0.000 0.858 130 N CB -0.440 38.032 38.487 -0.026 0.000 0.989 130 N HN 0.677 nan 8.380 nan 0.000 0.426 131 D N 0.114 120.475 120.400 -0.064 0.000 2.123 131 D HA -0.053 4.589 4.640 0.002 0.000 0.200 131 D C 1.850 178.078 176.300 -0.120 0.000 0.976 131 D CA 0.364 54.317 54.000 -0.079 0.000 0.831 131 D CB 0.056 40.814 40.800 -0.071 0.000 0.974 131 D HN -0.062 nan 8.370 nan 0.000 0.469 132 V N 0.234 120.077 119.914 -0.117 0.000 2.515 132 V HA -0.121 4.000 4.120 0.002 0.000 0.250 132 V C 2.369 178.369 176.094 -0.157 0.000 1.058 132 V CA 1.623 63.812 62.300 -0.185 0.000 1.064 132 V CB -0.429 31.362 31.823 -0.053 0.000 0.675 132 V HN 0.169 nan 8.190 nan 0.000 0.461 133 R N -0.267 120.177 120.500 -0.095 0.000 2.081 133 R HA -0.172 4.169 4.340 0.002 0.000 0.235 133 R C 2.366 178.632 176.300 -0.056 0.000 1.131 133 R CA 1.919 57.980 56.100 -0.065 0.000 0.960 133 R CB -0.138 30.130 30.300 -0.054 0.000 0.856 133 R HN 0.486 nan 8.270 nan 0.000 0.436 134 K N -0.522 119.836 120.400 -0.069 0.000 2.155 134 K HA 0.001 4.323 4.320 0.002 0.000 0.203 134 K C 1.971 178.535 176.600 -0.059 0.000 1.052 134 K CA 0.986 57.241 56.287 -0.053 0.000 0.948 134 K CB 0.011 32.480 32.500 -0.052 0.000 0.728 134 K HN 0.160 nan 8.250 nan 0.000 0.448 135 A N 1.600 124.339 122.820 -0.135 0.000 1.978 135 A HA -0.162 4.159 4.320 0.002 0.000 0.220 135 A C 2.038 179.654 177.584 0.054 0.000 1.170 135 A CA 1.214 53.143 52.037 -0.180 0.000 0.636 135 A CB -0.682 17.930 19.000 -0.647 0.000 0.810 135 A HN 0.187 nan 8.150 nan 0.000 0.448 136 I N -0.237 120.385 120.570 0.086 0.000 2.113 136 I HA -0.293 3.878 4.170 0.002 0.000 0.242 136 I C 2.623 178.810 176.117 0.116 0.000 1.064 136 I CA 1.511 62.922 61.300 0.185 0.000 1.320 136 I CB -0.711 37.343 38.000 0.091 0.000 1.028 136 I HN 0.394 nan 8.210 nan 0.000 0.406 137 G N -0.144 108.690 108.800 0.057 0.000 2.484 137 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 137 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 137 G C 1.490 176.413 174.900 0.039 0.000 1.130 137 G CA 0.230 45.351 45.100 0.034 0.000 0.784 137 G HN 0.280 nan 8.290 nan 0.000 0.543 138 E N 0.690 120.922 120.200 0.054 0.000 2.285 138 E HA 0.097 4.448 4.350 0.002 0.000 0.194 138 E C 1.454 178.101 176.600 0.077 0.000 0.997 138 E CA 0.334 56.766 56.400 0.054 0.000 0.845 138 E CB -0.020 29.705 29.700 0.041 0.000 0.782 138 E HN 0.309 nan 8.360 nan 0.000 0.491 139 A N 1.860 124.749 122.820 0.116 0.000 2.343 139 A HA 0.128 4.450 4.320 0.002 0.000 0.305 139 A C 1.195 178.792 177.584 0.021 0.000 1.308 139 A CA -0.206 51.882 52.037 0.085 0.000 0.949 139 A CB 0.266 19.322 19.000 0.093 0.000 1.148 139 A HN -0.020 nan 8.150 nan 0.000 0.545 140 K N 1.985 122.389 120.400 0.007 0.000 2.217 140 K HA -0.100 4.222 4.320 0.002 0.000 0.202 140 K C 0.023 176.605 176.600 -0.029 0.000 1.051 140 K CA 0.795 57.077 56.287 -0.009 0.000 0.952 140 K CB 0.041 32.537 32.500 -0.007 0.000 0.736 140 K HN 0.776 nan 8.250 nan 0.000 0.453 141 D N 1.006 121.377 120.400 -0.047 0.000 2.358 141 D HA -0.017 4.624 4.640 0.002 0.000 0.258 141 D C 0.338 176.585 176.300 -0.087 0.000 1.223 141 D CA 0.204 54.162 54.000 -0.071 0.000 0.886 141 D CB 1.198 41.942 40.800 -0.093 0.000 1.120 141 D HN 0.075 nan 8.370 nan 0.000 0.482 142 E N 2.052 122.209 120.200 -0.071 0.000 2.110 142 E HA -0.140 4.211 4.350 0.002 0.000 0.193 142 E C 1.117 177.659 176.600 -0.096 0.000 0.988 142 E CA 1.026 57.384 56.400 -0.070 0.000 0.804 142 E CB 0.136 29.805 29.700 -0.051 0.000 0.745 142 E HN 0.533 nan 8.360 nan 0.000 0.458 143 D N -0.231 120.106 120.400 -0.105 0.000 2.117 143 D HA -0.116 4.526 4.640 0.002 0.000 0.197 143 D C 1.834 178.018 176.300 -0.193 0.000 0.987 143 D CA 1.395 55.321 54.000 -0.123 0.000 0.829 143 D CB -0.421 40.313 40.800 -0.110 0.000 0.961 143 D HN 0.135 nan 8.370 nan 0.000 0.460 144 T N 0.445 114.845 114.554 -0.256 0.000 2.857 144 T HA -0.034 4.317 4.350 0.002 0.000 0.266 144 T C 2.003 176.355 174.700 -0.580 0.000 1.048 144 T CA 1.216 63.026 62.100 -0.484 0.000 1.139 144 T CB -0.209 68.375 68.868 -0.473 0.000 0.874 144 T HN 0.177 nan 8.240 nan 0.000 0.455 145 A N 1.609 124.258 122.820 -0.286 0.000 1.940 145 A HA -0.176 4.145 4.320 0.002 0.000 0.219 145 A C 2.061 179.593 177.584 -0.086 0.000 1.176 145 A CA 2.165 54.132 52.037 -0.117 0.000 0.631 145 A CB -0.823 18.154 19.000 -0.037 0.000 0.814 145 A HN 0.538 nan 8.150 nan 0.000 0.446 146 D N -0.305 120.028 120.400 -0.113 0.000 2.117 146 D HA -0.120 4.522 4.640 0.002 0.000 0.197 146 D C 1.723 177.980 176.300 -0.071 0.000 0.987 146 D CA 1.396 55.353 54.000 -0.072 0.000 0.829 146 D CB -0.219 40.539 40.800 -0.069 0.000 0.961 146 D HN 0.479 nan 8.370 nan 0.000 0.460 147 I N -0.227 120.254 120.570 -0.148 0.000 2.163 147 I HA -0.276 3.895 4.170 0.002 0.000 0.243 147 I C 1.798 177.908 176.117 -0.011 0.000 1.085 147 I CA 0.728 61.956 61.300 -0.119 0.000 1.347 147 I CB -0.318 37.536 38.000 -0.243 0.000 1.044 147 I HN 0.067 nan 8.210 nan 0.000 0.408 148 F N 0.872 120.766 119.950 -0.094 0.000 2.216 148 F HA -0.165 4.364 4.527 0.002 0.000 0.300 148 F C 2.737 178.474 175.800 -0.106 0.000 1.085 148 F CA 1.266 59.198 58.000 -0.114 0.000 1.326 148 F CB -1.776 37.172 39.000 -0.087 0.000 1.027 148 F HN 0.057 nan 8.300 nan 0.000 0.497 149 T N -0.074 114.538 114.554 0.097 0.000 2.777 149 T HA -0.091 4.261 4.350 0.002 0.000 0.266 149 T C 2.347 177.034 174.700 -0.022 0.000 1.040 149 T CA 1.262 63.376 62.100 0.022 0.000 1.141 149 T CB -0.600 68.273 68.868 0.008 0.000 0.868 149 T HN 0.241 nan 8.240 nan 0.000 0.444 150 A N 1.566 124.381 122.820 -0.009 0.000 1.902 150 A HA 0.133 4.454 4.320 0.002 0.000 0.217 150 A C 2.639 180.134 177.584 -0.148 0.000 1.181 150 A CA 1.861 53.900 52.037 0.004 0.000 0.623 150 A CB -1.115 17.948 19.000 0.104 0.000 0.818 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 A N -0.878 121.761 122.820 -0.303 0.000 1.902 151 A HA -0.093 4.228 4.320 0.002 0.000 0.217 151 A C 2.489 179.879 177.584 -0.324 0.000 1.181 151 A CA 2.154 53.787 52.037 -0.673 0.000 0.623 151 A CB -0.965 17.797 19.000 -0.396 0.000 0.818 151 A HN 0.588 nan 8.150 nan 0.000 0.443 152 S N -0.653 114.953 115.700 -0.156 0.000 2.368 152 S HA -0.191 4.281 4.470 0.002 0.000 0.225 152 S C 2.191 176.685 174.600 -0.177 0.000 1.030 152 S CA 1.481 59.606 58.200 -0.126 0.000 0.999 152 S CB -0.349 62.809 63.200 -0.070 0.000 0.844 152 S HN 0.607 nan 8.310 nan 0.000 0.459 153 R N 0.487 120.884 120.500 -0.171 0.000 2.081 153 R HA -0.067 4.275 4.340 0.002 0.000 0.235 153 R C 2.020 178.144 176.300 -0.294 0.000 1.131 153 R CA 1.716 57.709 56.100 -0.178 0.000 0.960 153 R CB -0.415 29.813 30.300 -0.119 0.000 0.856 153 R HN 0.420 nan 8.270 nan 0.000 0.436 154 D N 0.321 120.488 120.400 -0.389 0.000 2.117 154 D HA -0.111 4.531 4.640 0.002 0.000 0.198 154 D C 1.920 177.585 176.300 -1.058 0.000 0.982 154 D CA 0.788 54.322 54.000 -0.777 0.000 0.828 154 D CB -0.042 40.371 40.800 -0.645 0.000 0.967 154 D HN 0.038 nan 8.370 nan 0.000 0.464 155 L N 1.041 121.898 121.223 -0.609 0.000 2.083 155 L HA -0.173 4.168 4.340 0.002 0.000 0.209 155 L C 1.692 178.417 176.870 -0.240 0.000 1.083 155 L CA 1.598 56.202 54.840 -0.394 0.000 0.752 155 L CB -0.798 41.109 42.059 -0.253 0.000 0.899 155 L HN 0.013 nan 8.230 nan 0.000 0.433 156 D N -0.542 119.730 120.400 -0.213 0.000 2.149 156 D HA -0.165 4.477 4.640 0.002 0.000 0.201 156 D C 2.155 178.420 176.300 -0.060 0.000 0.972 156 D CA 0.801 54.741 54.000 -0.100 0.000 0.835 156 D CB 0.078 40.819 40.800 -0.100 0.000 0.966 156 D HN 0.217 nan 8.370 nan 0.000 0.476 157 K N -0.162 120.127 120.400 -0.185 0.000 2.032 157 K HA -0.144 4.178 4.320 0.002 0.000 0.209 157 K C 1.850 178.399 176.600 -0.085 0.000 1.048 157 K CA 0.988 57.213 56.287 -0.105 0.000 0.927 157 K CB -0.100 32.231 32.500 -0.282 0.000 0.712 157 K HN -0.013 nan 8.250 nan 0.000 0.441 158 F N 1.109 120.830 119.950 -0.382 0.000 2.186 158 F HA -0.130 4.398 4.527 0.002 0.000 0.299 158 F C 2.160 177.804 175.800 -0.260 0.000 1.090 158 F CA 0.437 58.041 58.000 -0.660 0.000 1.307 158 F CB -1.133 37.278 39.000 -0.982 0.000 1.019 158 F HN 0.087 nan 8.300 nan 0.000 0.489 159 L N -0.400 120.892 121.223 0.115 0.000 2.012 159 L HA -0.206 4.135 4.340 0.002 0.000 0.210 159 L C 2.280 179.276 176.870 0.210 0.000 1.073 159 L CA 1.783 56.706 54.840 0.140 0.000 0.748 159 L CB -1.242 40.904 42.059 0.147 0.000 0.891 159 L HN 0.301 nan 8.230 nan 0.000 0.431 160 W N -0.359 120.984 121.300 0.071 0.000 2.338 160 W HA -0.253 4.408 4.660 0.002 0.000 0.304 160 W C 2.166 178.862 176.519 0.295 0.000 1.212 160 W CA 1.541 58.970 57.345 0.140 0.000 1.264 160 W CB -0.702 28.823 29.460 0.108 0.000 1.142 160 W HN 0.171 nan 8.180 nan 0.000 0.512 161 F N 0.644 120.469 119.950 -0.208 0.000 2.134 161 F HA -0.178 4.350 4.527 0.002 0.000 0.299 161 F C 2.349 178.052 175.800 -0.162 0.000 1.097 161 F CA 1.350 59.150 58.000 -0.333 0.000 1.264 161 F CB -1.363 37.639 39.000 0.004 0.000 1.001 161 F HN -0.097 nan 8.300 nan 0.000 0.479 162 I N -0.267 120.392 120.570 0.149 0.000 2.142 162 I HA -0.280 3.891 4.170 0.002 0.000 0.240 162 I C 2.291 178.415 176.117 0.013 0.000 1.078 162 I CA 1.416 62.739 61.300 0.038 0.000 1.343 162 I CB -0.542 37.438 38.000 -0.034 0.000 1.046 162 I HN 0.107 nan 8.210 nan 0.000 0.405 163 E N 0.493 120.722 120.200 0.048 0.000 2.118 163 E HA -0.191 4.160 4.350 0.002 0.000 0.195 163 E C 2.227 178.842 176.600 0.025 0.000 0.992 163 E CA 1.531 57.966 56.400 0.059 0.000 0.804 163 E CB -0.074 29.698 29.700 0.120 0.000 0.741 163 E HN 0.364 nan 8.360 nan 0.000 0.458 164 S N 0.801 116.480 115.700 -0.036 0.000 2.481 164 S HA -0.021 4.451 4.470 0.002 0.000 0.231 164 S C 1.311 175.851 174.600 -0.101 0.000 0.996 164 S CA 0.389 58.536 58.200 -0.088 0.000 0.942 164 S CB -0.019 63.019 63.200 -0.269 0.000 0.768 164 S HN 0.262 nan 8.310 nan 0.000 0.520 165 N N 0.821 119.462 118.700 -0.098 0.000 2.336 165 N HA 0.202 4.943 4.740 0.002 0.000 0.189 165 N C -0.023 175.465 175.510 -0.037 0.000 1.113 165 N CA 0.182 53.180 53.050 -0.086 0.000 0.858 165 N CB 0.320 38.744 38.487 -0.106 0.000 0.970 165 N HN 0.396 nan 8.380 nan 0.000 0.471 166 I N 1.991 122.553 120.570 -0.014 0.000 2.471 166 I HA 0.018 4.189 4.170 0.002 0.000 0.286 166 I C 0.890 177.011 176.117 0.007 0.000 1.079 166 I CA -0.089 61.215 61.300 0.006 0.000 1.398 166 I CB 0.744 38.756 38.000 0.021 0.000 1.403 166 I HN -0.087 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.205 120.200 0.008 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.405 56.400 0.009 0.000 0.976 167 E CB 0.000 29.705 29.700 0.009 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440