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 3ak9_1_H 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 0.000 175.521 175.510 0.018 0.000 1.280 13 N CA 0.000 53.060 53.050 0.016 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 3.012 124.246 121.223 0.018 0.000 2.439 14 L HA 0.323 4.663 4.340 0.001 0.000 0.269 14 L C 0.435 177.322 176.870 0.029 0.000 1.179 14 L CA -0.096 54.752 54.840 0.014 0.000 0.828 14 L CB 0.659 42.721 42.059 0.005 0.000 1.106 14 L HN 0.120 nan 8.230 nan 0.000 0.467 15 L N 2.207 123.443 121.223 0.022 0.000 2.397 15 L HA 0.129 4.470 4.340 0.001 0.000 0.271 15 L C -0.141 176.758 176.870 0.050 0.000 1.148 15 L CA -0.288 54.578 54.840 0.043 0.000 0.825 15 L CB 0.197 42.271 42.059 0.025 0.000 1.117 15 L HN 0.426 nan 8.230 nan 0.000 0.456 16 Y N 2.495 122.792 120.300 -0.005 0.000 2.610 16 Y HA 0.161 4.711 4.550 0.001 0.000 0.332 16 Y C 0.333 176.228 175.900 -0.007 0.000 1.201 16 Y CA 0.493 58.590 58.100 -0.006 0.000 1.465 16 Y CB 0.776 39.233 38.460 -0.005 0.000 1.283 16 Y HN 0.571 nan 8.280 nan 0.000 0.563 17 T N 5.607 119.540 114.554 -1.035 0.000 2.894 17 T HA 0.350 4.701 4.350 0.001 0.000 0.309 17 T C 0.438 174.550 174.700 -0.979 0.000 1.208 17 T CA -0.849 60.740 62.100 -0.853 0.000 1.016 17 T CB 1.255 69.915 68.868 -0.346 0.000 1.192 17 T HN 0.804 nan 8.240 nan 0.000 0.491 18 R N 1.503 121.673 120.500 -0.550 0.000 2.285 18 R HA 0.064 4.404 4.340 0.001 0.000 0.213 18 R C 0.945 177.144 176.300 -0.168 0.000 1.068 18 R CA 0.133 56.087 56.100 -0.243 0.000 1.004 18 R CB -0.113 30.147 30.300 -0.065 0.000 0.873 18 R HN 0.446 nan 8.270 nan 0.000 0.467 19 N N 2.424 121.013 118.700 -0.186 0.000 2.440 19 N HA -0.099 4.641 4.740 0.001 0.000 0.265 19 N C -0.257 175.185 175.510 -0.113 0.000 1.239 19 N CA 0.421 53.396 53.050 -0.124 0.000 0.909 19 N CB 0.840 39.255 38.487 -0.120 0.000 1.066 19 N HN 0.158 nan 8.380 nan 0.000 0.474 20 D N 2.662 123.018 120.400 -0.072 0.000 2.388 20 D HA 0.011 4.652 4.640 0.001 0.000 0.221 20 D C 0.106 176.381 176.300 -0.042 0.000 1.133 20 D CA -0.351 53.619 54.000 -0.050 0.000 0.831 20 D CB -0.351 40.432 40.800 -0.029 0.000 0.962 20 D HN 0.097 nan 8.370 nan 0.000 0.502 21 V N 1.952 121.836 119.914 -0.050 0.000 2.752 21 V HA -0.030 4.090 4.120 0.001 0.000 0.306 21 V C 1.298 177.372 176.094 -0.033 0.000 1.099 21 V CA 0.188 62.463 62.300 -0.042 0.000 1.240 21 V CB 0.229 32.022 31.823 -0.050 0.000 0.887 21 V HN 0.505 nan 8.190 nan 0.000 0.499 22 S N 3.251 118.937 115.700 -0.023 0.000 2.566 22 S HA 0.018 4.488 4.470 0.001 0.000 0.280 22 S C 1.142 175.733 174.600 -0.014 0.000 1.343 22 S CA 0.394 58.585 58.200 -0.015 0.000 1.036 22 S CB 0.627 63.822 63.200 -0.010 0.000 0.866 22 S HN 0.870 nan 8.310 nan 0.000 0.526 23 E N 1.446 121.642 120.200 -0.007 0.000 2.070 23 E HA -0.209 4.141 4.350 0.001 0.000 0.197 23 E C 2.069 178.666 176.600 -0.004 0.000 1.004 23 E CA 1.538 57.936 56.400 -0.004 0.000 0.805 23 E CB -0.430 29.273 29.700 0.005 0.000 0.744 23 E HN 0.778 nan 8.360 nan 0.000 0.451 24 S N 0.208 115.906 115.700 -0.003 0.000 2.356 24 S HA -0.179 4.292 4.470 0.001 0.000 0.223 24 S C 1.547 176.145 174.600 -0.004 0.000 1.032 24 S CA 1.700 59.899 58.200 -0.001 0.000 1.005 24 S CB -0.352 62.848 63.200 -0.000 0.000 0.867 24 S HN 0.311 nan 8.310 nan 0.000 0.449 25 D N 0.945 121.340 120.400 -0.008 0.000 2.144 25 D HA -0.036 4.604 4.640 0.001 0.000 0.199 25 D C 2.072 178.362 176.300 -0.015 0.000 0.984 25 D CA 0.964 54.957 54.000 -0.011 0.000 0.834 25 D CB -0.235 40.555 40.800 -0.016 0.000 0.955 25 D HN 0.487 nan 8.370 nan 0.000 0.465 26 K N 0.691 121.079 120.400 -0.020 0.000 2.026 26 K HA -0.116 4.205 4.320 0.001 0.000 0.208 26 K C 2.121 178.713 176.600 -0.014 0.000 1.048 26 K CA 1.042 57.314 56.287 -0.024 0.000 0.929 26 K CB 0.028 32.511 32.500 -0.028 0.000 0.713 26 K HN 0.053 nan 8.250 nan 0.000 0.439 27 K N 0.420 120.816 120.400 -0.007 0.000 2.026 27 K HA -0.129 4.192 4.320 0.001 0.000 0.208 27 K C 2.245 178.848 176.600 0.005 0.000 1.048 27 K CA 1.361 57.648 56.287 0.000 0.000 0.929 27 K CB -0.185 32.316 32.500 0.003 0.000 0.713 27 K HN 0.142 nan 8.250 nan 0.000 0.439 28 A N 0.858 123.682 122.820 0.006 0.000 1.902 28 A HA -0.155 4.165 4.320 0.001 0.000 0.217 28 A C 2.208 179.807 177.584 0.025 0.000 1.181 28 A CA 2.083 54.129 52.037 0.015 0.000 0.623 28 A CB -0.914 18.094 19.000 0.013 0.000 0.818 28 A HN 0.279 nan 8.150 nan 0.000 0.443 29 T N -0.489 114.074 114.554 0.014 0.000 2.857 29 T HA -0.071 4.279 4.350 0.001 0.000 0.266 29 T C 1.863 176.575 174.700 0.021 0.000 1.048 29 T CA 1.323 63.433 62.100 0.016 0.000 1.139 29 T CB -0.388 68.464 68.868 -0.026 0.000 0.874 29 T HN 0.137 nan 8.240 nan 0.000 0.455 30 V N 1.615 121.532 119.914 0.005 0.000 2.332 30 V HA -0.204 3.916 4.120 0.001 0.000 0.248 30 V C 2.618 178.728 176.094 0.027 0.000 1.055 30 V CA 2.069 64.373 62.300 0.008 0.000 1.038 30 V CB -0.609 31.213 31.823 -0.002 0.000 0.651 30 V HN 0.461 nan 8.190 nan 0.000 0.450 31 E N 0.354 120.572 120.200 0.029 0.000 2.058 31 E HA -0.209 4.142 4.350 0.001 0.000 0.194 31 E C 2.081 178.711 176.600 0.050 0.000 0.997 31 E CA 1.640 58.059 56.400 0.032 0.000 0.801 31 E CB -0.359 29.356 29.700 0.024 0.000 0.746 31 E HN 0.547 nan 8.360 nan 0.000 0.450 32 L N -0.059 121.213 121.223 0.081 0.000 2.046 32 L HA -0.174 4.166 4.340 0.001 0.000 0.208 32 L C 2.592 179.579 176.870 0.194 0.000 1.077 32 L CA 0.991 55.906 54.840 0.124 0.000 0.747 32 L CB -0.439 41.753 42.059 0.223 0.000 0.896 32 L HN 0.246 nan 8.230 nan 0.000 0.432 33 L N -0.396 120.963 121.223 0.227 0.000 2.017 33 L HA -0.226 4.114 4.340 0.001 0.000 0.208 33 L C 2.402 179.328 176.870 0.093 0.000 1.073 33 L CA 1.131 56.094 54.840 0.206 0.000 0.745 33 L CB -0.596 41.501 42.059 0.063 0.000 0.894 33 L HN 0.333 nan 8.230 nan 0.000 0.432 34 N N -0.075 118.658 118.700 0.055 0.000 2.223 34 N HA -0.144 4.596 4.740 0.001 0.000 0.185 34 N C 1.902 177.431 175.510 0.031 0.000 1.016 34 N CA 1.002 54.072 53.050 0.033 0.000 0.863 34 N CB -0.142 38.359 38.487 0.024 0.000 0.983 34 N HN 0.285 nan 8.380 nan 0.000 0.429 35 R N 0.566 121.083 120.500 0.028 0.000 2.081 35 R HA -0.058 4.282 4.340 0.001 0.000 0.235 35 R C 1.875 178.186 176.300 0.019 0.000 1.131 35 R CA 0.949 57.058 56.100 0.014 0.000 0.960 35 R CB -0.070 30.226 30.300 -0.007 0.000 0.856 35 R HN 0.330 nan 8.270 nan 0.000 0.436 36 Q N 0.173 119.974 119.800 0.003 0.000 2.083 36 Q HA -0.061 4.279 4.340 0.001 0.000 0.198 36 Q C 2.355 178.383 176.000 0.047 0.000 0.969 36 Q CA 0.991 56.795 55.803 0.003 0.000 0.838 36 Q CB -0.400 28.251 28.738 -0.145 0.000 0.900 36 Q HN 0.164 nan 8.270 nan 0.000 0.436 37 V N 1.509 121.426 119.914 0.004 0.000 2.282 37 V HA -0.273 3.847 4.120 0.001 0.000 0.249 37 V C 2.365 178.514 176.094 0.092 0.000 1.057 37 V CA 1.597 63.913 62.300 0.026 0.000 1.032 37 V CB -0.590 31.240 31.823 0.012 0.000 0.645 37 V HN 0.257 nan 8.190 nan 0.000 0.447 38 I N 0.387 121.001 120.570 0.073 0.000 2.163 38 I HA -0.342 3.828 4.170 0.001 0.000 0.243 38 I C 2.796 178.963 176.117 0.083 0.000 1.085 38 I CA 2.249 63.588 61.300 0.066 0.000 1.347 38 I CB -0.433 37.593 38.000 0.044 0.000 1.044 38 I HN 0.515 nan 8.210 nan 0.000 0.408 39 Q N 0.010 119.875 119.800 0.108 0.000 2.187 39 Q HA -0.150 4.191 4.340 0.001 0.000 0.199 39 Q C 2.094 178.141 176.000 0.078 0.000 0.957 39 Q CA 1.328 57.175 55.803 0.075 0.000 0.857 39 Q CB -0.484 28.280 28.738 0.043 0.000 0.929 39 Q HN 0.312 nan 8.270 nan 0.000 0.453 40 F N 1.459 121.377 119.950 -0.053 0.000 2.186 40 F HA -0.025 4.503 4.527 0.001 0.000 0.299 40 F C 2.045 177.821 175.800 -0.039 0.000 1.090 40 F CA 0.756 58.725 58.000 -0.052 0.000 1.307 40 F CB -0.143 38.851 39.000 -0.010 0.000 1.019 40 F HN 0.019 nan 8.300 nan 0.000 0.489 41 I N -0.452 120.213 120.570 0.158 0.000 2.252 41 I HA -0.274 3.896 4.170 0.001 0.000 0.245 41 I C 2.209 178.342 176.117 0.027 0.000 1.102 41 I CA 1.567 62.915 61.300 0.080 0.000 1.385 41 I CB -0.398 37.644 38.000 0.069 0.000 1.064 41 I HN 0.021 nan 8.210 nan 0.000 0.414 42 D N 0.905 121.315 120.400 0.018 0.000 2.117 42 D HA -0.193 4.448 4.640 0.001 0.000 0.197 42 D C 2.030 178.295 176.300 -0.058 0.000 0.987 42 D CA 1.127 55.123 54.000 -0.008 0.000 0.829 42 D CB -0.025 40.777 40.800 0.003 0.000 0.961 42 D HN 0.098 nan 8.370 nan 0.000 0.460 43 L N 0.399 121.552 121.223 -0.117 0.000 2.131 43 L HA -0.129 4.212 4.340 0.001 0.000 0.210 43 L C 2.392 179.159 176.870 -0.171 0.000 1.092 43 L CA 1.945 56.653 54.840 -0.221 0.000 0.759 43 L CB -0.829 40.957 42.059 -0.455 0.000 0.903 43 L HN 0.145 nan 8.230 nan 0.000 0.435 44 S N -1.104 114.532 115.700 -0.107 0.000 2.368 44 S HA -0.197 4.273 4.470 0.001 0.000 0.225 44 S C 2.025 176.560 174.600 -0.108 0.000 1.030 44 S CA 1.481 59.637 58.200 -0.074 0.000 0.999 44 S CB -0.894 62.299 63.200 -0.012 0.000 0.844 44 S HN 0.481 nan 8.310 nan 0.000 0.459 45 L N 0.568 121.741 121.223 -0.083 0.000 2.056 45 L HA 0.030 4.370 4.340 0.001 0.000 0.207 45 L C 2.684 179.451 176.870 -0.171 0.000 1.078 45 L CA 1.264 56.051 54.840 -0.088 0.000 0.749 45 L CB -0.619 41.430 42.059 -0.017 0.000 0.901 45 L HN 0.298 nan 8.230 nan 0.000 0.433 46 I N -0.403 120.057 120.570 -0.184 0.000 2.286 46 I HA -0.274 3.896 4.170 0.001 0.000 0.248 46 I C 2.505 178.386 176.117 -0.393 0.000 1.115 46 I CA 1.424 62.519 61.300 -0.341 0.000 1.392 46 I CB -0.400 37.452 38.000 -0.247 0.000 1.065 46 I HN 0.257 nan 8.210 nan 0.000 0.418 47 T N 0.420 114.841 114.554 -0.221 0.000 2.746 47 T HA -0.155 4.195 4.350 0.001 0.000 0.267 47 T C 1.998 176.484 174.700 -0.358 0.000 1.039 47 T CA 1.079 63.080 62.100 -0.164 0.000 1.142 47 T CB -0.062 68.792 68.868 -0.023 0.000 0.866 47 T HN 0.156 nan 8.240 nan 0.000 0.444 48 K N 0.865 120.963 120.400 -0.504 0.000 2.097 48 K HA -0.018 4.303 4.320 0.001 0.000 0.205 48 K C 2.447 178.391 176.600 -1.093 0.000 1.050 48 K CA 0.996 56.708 56.287 -0.959 0.000 0.938 48 K CB -0.413 31.432 32.500 -1.092 0.000 0.718 48 K HN 0.273 nan 8.250 nan 0.000 0.442 49 Q N 0.961 120.400 119.800 -0.602 0.000 2.077 49 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 49 Q C 1.800 177.721 176.000 -0.132 0.000 0.989 49 Q CA 2.299 57.986 55.803 -0.193 0.000 0.853 49 Q CB -0.362 28.281 28.738 -0.158 0.000 0.907 49 Q HN 0.270 nan 8.270 nan 0.000 0.418 50 A N -0.811 121.834 122.820 -0.291 0.000 1.873 50 A HA -0.194 4.127 4.320 0.001 0.000 0.215 50 A C 2.006 179.418 177.584 -0.286 0.000 1.186 50 A CA 1.713 53.568 52.037 -0.303 0.000 0.616 50 A CB -1.141 17.774 19.000 -0.142 0.000 0.823 50 A HN 0.738 nan 8.150 nan 0.000 0.442 51 H N -1.730 117.126 119.070 -0.357 0.000 2.353 51 H HA -0.224 4.332 4.556 0.001 0.000 0.298 51 H C 1.767 177.150 175.328 0.091 0.000 1.103 51 H CA 2.501 58.387 56.048 -0.270 0.000 1.293 51 H CB -0.191 29.233 29.762 -0.564 0.000 1.372 51 H HN 0.621 nan 8.280 nan 0.000 0.501 52 W N 0.379 121.734 121.300 0.091 0.000 2.418 52 W HA 0.048 4.708 4.660 0.000 0.000 0.292 52 W C 1.227 177.802 176.519 0.093 0.000 1.213 52 W CA 0.551 57.953 57.345 0.094 0.000 1.283 52 W CB -0.445 29.090 29.460 0.124 0.000 1.119 52 W HN 0.352 nan 8.180 nan 0.000 0.542 53 N N 0.063 118.934 118.700 0.286 0.000 2.203 53 N HA 0.066 4.807 4.740 0.001 0.000 0.207 53 N C 0.419 176.114 175.510 0.309 0.000 1.130 53 N CA 0.150 53.388 53.050 0.314 0.000 0.861 53 N CB 0.215 38.914 38.487 0.355 0.000 1.005 53 N HN 0.184 nan 8.380 nan 0.000 0.507 54 M N 0.526 120.200 119.600 0.122 0.000 2.342 54 M HA 0.498 4.978 4.480 0.001 0.000 0.332 54 M C -0.229 176.228 176.300 0.261 0.000 1.166 54 M CA -0.459 54.965 55.300 0.206 0.000 1.086 54 M CB 1.403 34.053 32.600 0.084 0.000 1.541 54 M HN -0.112 nan 8.290 nan 0.000 0.462 55 R N 0.939 121.569 120.500 0.217 0.000 2.663 55 R HA 0.947 5.287 4.340 0.001 0.000 0.267 55 R C -0.589 175.763 176.300 0.086 0.000 1.038 55 R CA -0.614 55.495 56.100 0.014 0.000 0.886 55 R CB 1.282 31.485 30.300 -0.162 0.000 1.249 55 R HN 1.193 nan 8.270 nan 0.000 0.463 56 G N 0.286 109.111 108.800 0.041 0.000 2.298 56 G HA2 0.313 4.273 3.960 0.001 0.000 0.309 56 G HA3 0.313 4.273 3.960 0.001 0.000 0.309 56 G C -1.099 173.852 174.900 0.085 0.000 1.279 56 G CA -0.509 44.624 45.100 0.055 0.000 1.042 56 G HN 0.928 nan 8.290 nan 0.000 0.480 57 A N -0.227 122.631 122.820 0.063 0.000 2.540 57 A HA 0.505 4.826 4.320 0.001 0.000 0.239 57 A C 1.282 178.905 177.584 0.066 0.000 1.061 57 A CA 1.727 53.796 52.037 0.053 0.000 0.758 57 A CB -0.169 18.849 19.000 0.031 0.000 0.991 57 A HN 2.538 nan 8.150 nan 0.000 0.502 58 N N 0.041 118.774 118.700 0.055 0.000 2.782 58 N HA -0.237 4.504 4.740 0.001 0.000 0.251 58 N C 0.064 175.595 175.510 0.036 0.000 1.101 58 N CA 1.450 54.513 53.050 0.022 0.000 0.764 58 N CB -1.980 36.498 38.487 -0.014 0.000 1.122 58 N HN 0.809 nan 8.380 nan 0.000 0.561 59 F N 0.692 120.619 119.950 -0.039 0.000 2.069 59 F HA -0.094 4.433 4.527 0.000 0.000 0.298 59 F C 2.076 177.847 175.800 -0.047 0.000 1.113 59 F CA 2.054 60.025 58.000 -0.048 0.000 1.214 59 F CB -0.598 38.359 39.000 -0.072 0.000 0.978 59 F HN 0.212 nan 8.300 nan 0.000 0.474 60 I N 0.865 121.290 120.570 -0.242 0.000 2.252 60 I HA -0.113 4.057 4.170 0.001 0.000 0.245 60 I C 2.366 178.300 176.117 -0.305 0.000 1.102 60 I CA 1.753 62.812 61.300 -0.401 0.000 1.385 60 I CB -1.053 36.914 38.000 -0.055 0.000 1.064 60 I HN 0.226 nan 8.210 nan 0.000 0.414 61 A N -0.535 122.164 122.820 -0.202 0.000 1.930 61 A HA -0.094 4.226 4.320 0.001 0.000 0.217 61 A C 2.339 179.775 177.584 -0.247 0.000 1.175 61 A CA 1.840 53.761 52.037 -0.193 0.000 0.627 61 A CB -1.107 17.797 19.000 -0.159 0.000 0.815 61 A HN 0.310 nan 8.150 nan 0.000 0.443 62 V N -0.462 119.302 119.914 -0.250 0.000 2.307 62 V HA -0.269 3.851 4.120 0.001 0.000 0.245 62 V C 2.444 178.361 176.094 -0.294 0.000 1.045 62 V CA 2.432 64.577 62.300 -0.259 0.000 1.024 62 V CB -1.048 30.672 31.823 -0.171 0.000 0.651 62 V HN 0.851 nan 8.190 nan 0.000 0.449 63 H N 0.835 119.601 119.070 -0.506 0.000 2.319 63 H HA -0.215 4.341 4.556 0.001 0.000 0.297 63 H C 2.275 177.469 175.328 -0.224 0.000 1.097 63 H CA 2.504 58.253 56.048 -0.498 0.000 1.285 63 H CB -0.018 29.115 29.762 -1.049 0.000 1.368 63 H HN 0.541 nan 8.280 nan 0.000 0.495 64 E N -0.227 119.829 120.200 -0.240 0.000 2.072 64 E HA -0.177 4.173 4.350 0.001 0.000 0.191 64 E C 2.398 178.800 176.600 -0.330 0.000 0.985 64 E CA 0.981 57.241 56.400 -0.232 0.000 0.801 64 E CB -0.144 29.468 29.700 -0.147 0.000 0.750 64 E HN 0.550 nan 8.360 nan 0.000 0.452 65 M N 0.903 120.263 119.600 -0.401 0.000 2.108 65 M HA -0.207 4.274 4.480 0.001 0.000 0.261 65 M C 1.989 177.721 176.300 -0.947 0.000 1.066 65 M CA 1.522 56.461 55.300 -0.602 0.000 1.107 65 M CB -0.025 32.217 32.600 -0.597 0.000 1.356 65 M HN 0.117 nan 8.290 nan 0.000 0.406 66 L N -0.207 120.557 121.223 -0.765 0.000 2.131 66 L HA -0.225 4.115 4.340 0.001 0.000 0.210 66 L C 1.876 178.421 176.870 -0.541 0.000 1.092 66 L CA 0.925 55.348 54.840 -0.696 0.000 0.759 66 L CB -0.949 40.873 42.059 -0.396 0.000 0.903 66 L HN 0.285 nan 8.230 nan 0.000 0.435 67 D N 0.299 120.383 120.400 -0.528 0.000 2.117 67 D HA -0.129 4.511 4.640 0.001 0.000 0.197 67 D C 2.157 178.283 176.300 -0.291 0.000 0.987 67 D CA 1.448 55.173 54.000 -0.458 0.000 0.829 67 D CB -0.251 40.300 40.800 -0.416 0.000 0.961 67 D HN 0.301 nan 8.370 nan 0.000 0.460 68 G N 0.053 108.677 108.800 -0.294 0.000 2.418 68 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 68 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 68 G C 1.356 176.204 174.900 -0.087 0.000 1.158 68 G CA 0.301 45.305 45.100 -0.160 0.000 0.771 68 G HN 0.149 nan 8.290 nan 0.000 0.545 69 F N 1.282 120.971 119.950 -0.434 0.000 2.102 69 F HA -0.000 4.527 4.527 0.001 0.000 0.298 69 F C 2.640 178.323 175.800 -0.194 0.000 1.105 69 F CA 1.082 58.725 58.000 -0.596 0.000 1.239 69 F CB -1.069 37.614 39.000 -0.528 0.000 0.991 69 F HN 0.125 nan 8.300 nan 0.000 0.474 70 R N 0.635 121.143 120.500 0.014 0.000 2.083 70 R HA -0.147 4.193 4.340 0.001 0.000 0.237 70 R C 2.039 178.352 176.300 0.021 0.000 1.137 70 R CA 2.409 58.498 56.100 -0.018 0.000 0.951 70 R CB -1.305 28.904 30.300 -0.153 0.000 0.851 70 R HN 0.202 nan 8.270 nan 0.000 0.434 71 T N 0.407 114.960 114.554 -0.003 0.000 2.720 71 T HA -0.156 4.195 4.350 0.001 0.000 0.268 71 T C 1.792 176.537 174.700 0.076 0.000 1.037 71 T CA 1.736 63.847 62.100 0.020 0.000 1.144 71 T CB -0.592 68.276 68.868 -0.001 0.000 0.864 71 T HN 0.477 nan 8.240 nan 0.000 0.444 72 A N 1.011 123.926 122.820 0.157 0.000 1.930 72 A HA 0.069 4.389 4.320 0.001 0.000 0.217 72 A C 2.317 180.091 177.584 0.316 0.000 1.175 72 A CA 1.029 53.214 52.037 0.246 0.000 0.627 72 A CB -0.773 18.553 19.000 0.543 0.000 0.815 72 A HN 0.473 nan 8.150 nan 0.000 0.443 73 L N -0.687 120.744 121.223 0.347 0.000 2.042 73 L HA -0.181 4.160 4.340 0.001 0.000 0.210 73 L C 2.772 179.826 176.870 0.305 0.000 1.076 73 L CA 1.835 56.901 54.840 0.377 0.000 0.749 73 L CB -0.988 41.188 42.059 0.195 0.000 0.893 73 L HN 0.336 nan 8.230 nan 0.000 0.432 74 T N -1.276 113.375 114.554 0.162 0.000 2.788 74 T HA -0.219 4.131 4.350 0.001 0.000 0.268 74 T C 1.476 176.215 174.700 0.065 0.000 1.044 74 T CA 1.690 63.850 62.100 0.100 0.000 1.139 74 T CB -0.254 68.645 68.868 0.051 0.000 0.867 74 T HN 0.364 nan 8.240 nan 0.000 0.454 75 D N 0.557 120.969 120.400 0.021 0.000 2.097 75 D HA -0.156 4.484 4.640 0.001 0.000 0.195 75 D C 2.068 178.316 176.300 -0.087 0.000 0.989 75 D CA 1.174 55.130 54.000 -0.072 0.000 0.827 75 D CB -0.086 40.616 40.800 -0.164 0.000 0.966 75 D HN 0.432 nan 8.370 nan 0.000 0.456 76 H N -0.414 118.706 119.070 0.084 0.000 2.353 76 H HA -0.055 4.502 4.556 0.001 0.000 0.300 76 H C 2.315 177.586 175.328 -0.094 0.000 1.090 76 H CA 1.523 57.578 56.048 0.012 0.000 1.327 76 H CB -0.457 29.356 29.762 0.085 0.000 1.383 76 H HN 0.321 nan 8.280 nan 0.000 0.508 77 L N 0.088 121.359 121.223 0.080 0.000 2.156 77 L HA 0.008 4.348 4.340 0.001 0.000 0.208 77 L C 1.896 178.757 176.870 -0.014 0.000 1.095 77 L CA 1.954 56.778 54.840 -0.028 0.000 0.770 77 L CB -0.632 41.476 42.059 0.081 0.000 0.914 77 L HN -0.063 nan 8.230 nan 0.000 0.439 78 D N 0.117 120.521 120.400 0.006 0.000 2.117 78 D HA -0.195 4.445 4.640 0.001 0.000 0.197 78 D C 1.918 178.202 176.300 -0.027 0.000 0.987 78 D CA 1.945 55.940 54.000 -0.008 0.000 0.829 78 D CB 0.004 40.800 40.800 -0.007 0.000 0.961 78 D HN 0.436 nan 8.370 nan 0.000 0.460 79 T N -0.217 114.318 114.554 -0.031 0.000 2.746 79 T HA -0.142 4.208 4.350 0.001 0.000 0.267 79 T C 2.002 176.662 174.700 -0.067 0.000 1.039 79 T CA 1.148 63.221 62.100 -0.044 0.000 1.142 79 T CB -0.193 68.658 68.868 -0.028 0.000 0.866 79 T HN 0.214 nan 8.240 nan 0.000 0.444 80 M N 0.846 120.399 119.600 -0.078 0.000 2.099 80 M HA -0.011 4.470 4.480 0.001 0.000 0.262 80 M C 2.887 179.147 176.300 -0.068 0.000 1.067 80 M CA 1.504 56.746 55.300 -0.096 0.000 1.124 80 M CB -0.504 32.035 32.600 -0.101 0.000 1.353 80 M HN 0.304 nan 8.290 nan 0.000 0.410 81 A N 0.537 123.329 122.820 -0.047 0.000 1.883 81 A HA -0.196 4.124 4.320 0.001 0.000 0.217 81 A C 1.916 179.479 177.584 -0.035 0.000 1.186 81 A CA 1.876 53.895 52.037 -0.029 0.000 0.624 81 A CB -0.751 18.240 19.000 -0.015 0.000 0.822 81 A HN 0.554 nan 8.150 nan 0.000 0.444 82 E N -1.160 119.016 120.200 -0.040 0.000 2.150 82 E HA -0.182 4.169 4.350 0.001 0.000 0.193 82 E C 2.229 178.796 176.600 -0.055 0.000 0.985 82 E CA 0.964 57.339 56.400 -0.041 0.000 0.814 82 E CB -0.098 29.579 29.700 -0.037 0.000 0.752 82 E HN 0.464 nan 8.360 nan 0.000 0.466 83 R N 1.418 121.873 120.500 -0.074 0.000 2.081 83 R HA -0.099 4.241 4.340 0.001 0.000 0.235 83 R C 2.020 178.272 176.300 -0.080 0.000 1.131 83 R CA 1.633 57.677 56.100 -0.094 0.000 0.960 83 R CB -0.666 29.548 30.300 -0.143 0.000 0.856 83 R HN 0.141 nan 8.270 nan 0.000 0.436 84 A N -0.355 122.427 122.820 -0.064 0.000 1.908 84 A HA -0.110 4.211 4.320 0.001 0.000 0.218 84 A C 2.307 179.867 177.584 -0.039 0.000 1.181 84 A CA 1.853 53.863 52.037 -0.044 0.000 0.627 84 A CB -0.695 18.291 19.000 -0.025 0.000 0.818 84 A HN 0.192 nan 8.150 nan 0.000 0.445 85 V N -0.263 119.628 119.914 -0.037 0.000 2.427 85 V HA -0.289 3.831 4.120 0.001 0.000 0.248 85 V C 2.552 178.620 176.094 -0.044 0.000 1.051 85 V CA 2.110 64.390 62.300 -0.033 0.000 1.048 85 V CB -0.944 30.864 31.823 -0.026 0.000 0.666 85 V HN 0.639 nan 8.190 nan 0.000 0.456 86 Q N -0.216 119.552 119.800 -0.053 0.000 2.181 86 Q HA -0.143 4.197 4.340 0.001 0.000 0.205 86 Q C 1.978 177.934 176.000 -0.073 0.000 0.980 86 Q CA 1.428 57.193 55.803 -0.063 0.000 0.862 86 Q CB -0.209 28.489 28.738 -0.067 0.000 0.905 86 Q HN 0.549 nan 8.270 nan 0.000 0.429 87 L N -1.295 119.888 121.223 -0.067 0.000 2.591 87 L HA 0.156 4.496 4.340 0.001 0.000 0.228 87 L C 1.064 177.898 176.870 -0.060 0.000 1.133 87 L CA 0.421 55.220 54.840 -0.067 0.000 0.880 87 L CB 0.136 42.158 42.059 -0.060 0.000 1.033 87 L HN 0.444 nan 8.230 nan 0.000 0.450 88 G N -0.494 108.274 108.800 -0.054 0.000 2.179 88 G HA2 -0.191 3.769 3.960 0.001 0.000 0.220 88 G HA3 -0.191 3.769 3.960 0.001 0.000 0.220 88 G C 0.490 175.378 174.900 -0.021 0.000 0.990 88 G CA -0.304 44.772 45.100 -0.041 0.000 0.646 88 G HN 0.483 nan 8.290 nan 0.000 0.517 89 G N -1.015 107.773 108.800 -0.021 0.000 2.547 89 G HA2 0.628 4.588 3.960 0.001 0.000 0.291 89 G HA3 0.628 4.588 3.960 0.001 0.000 0.291 89 G C -0.158 174.737 174.900 -0.007 0.000 1.211 89 G CA 0.021 45.114 45.100 -0.011 0.000 0.950 89 G HN 0.921 nan 8.290 nan 0.000 0.504 90 V N 0.685 120.598 119.914 -0.002 0.000 2.370 90 V HA 0.567 4.687 4.120 0.001 0.000 0.283 90 V C 0.720 176.815 176.094 0.002 0.000 1.023 90 V CA -0.773 61.528 62.300 0.001 0.000 0.857 90 V CB 0.929 32.755 31.823 0.005 0.000 0.985 90 V HN 0.995 nan 8.190 nan 0.000 0.443 91 A N 6.441 129.261 122.820 0.000 0.000 2.409 91 A HA 0.715 5.035 4.320 0.001 0.000 0.262 91 A C -0.458 177.131 177.584 0.009 0.000 1.113 91 A CA -0.234 51.805 52.037 0.003 0.000 0.790 91 A CB 0.075 19.074 19.000 -0.002 0.000 1.046 91 A HN 0.821 nan 8.150 nan 0.000 0.496 92 L N 2.934 124.165 121.223 0.013 0.000 2.298 92 L HA 0.601 4.941 4.340 0.001 0.000 0.284 92 L C 0.949 177.832 176.870 0.022 0.000 1.013 92 L CA -0.083 54.767 54.840 0.017 0.000 0.824 92 L CB 1.889 43.958 42.059 0.018 0.000 1.221 92 L HN 0.885 nan 8.230 nan 0.000 0.418 93 G N 0.597 109.411 108.800 0.023 0.000 4.385 93 G HA2 0.091 4.051 3.960 0.001 0.000 0.283 93 G HA3 0.091 4.051 3.960 0.001 0.000 0.283 93 G C 0.259 175.176 174.900 0.029 0.000 1.020 93 G CA 0.037 45.154 45.100 0.028 0.000 0.790 93 G HN 0.505 nan 8.290 nan 0.000 0.420 94 T N -2.711 111.859 114.554 0.026 0.000 2.882 94 T HA 0.364 4.714 4.350 0.001 0.000 0.287 94 T C 1.578 176.295 174.700 0.029 0.000 1.014 94 T CA 0.457 62.573 62.100 0.027 0.000 1.049 94 T CB 1.611 70.493 68.868 0.023 0.000 1.001 94 T HN -0.145 nan 8.240 nan 0.000 0.525 95 T N 1.577 116.150 114.554 0.031 0.000 2.699 95 T HA -0.171 4.179 4.350 0.001 0.000 0.268 95 T C 2.035 176.754 174.700 0.030 0.000 1.036 95 T CA 1.905 64.025 62.100 0.033 0.000 1.147 95 T CB -0.391 68.498 68.868 0.035 0.000 0.862 95 T HN 0.664 nan 8.240 nan 0.000 0.446 96 Q N 0.318 120.134 119.800 0.027 0.000 2.119 96 Q HA 0.006 4.346 4.340 0.001 0.000 0.201 96 Q C 2.498 178.512 176.000 0.024 0.000 0.972 96 Q CA 0.856 56.674 55.803 0.024 0.000 0.847 96 Q CB -0.647 28.104 28.738 0.021 0.000 0.903 96 Q HN 0.353 nan 8.270 nan 0.000 0.433 97 V N 0.469 120.397 119.914 0.024 0.000 2.307 97 V HA -0.220 3.901 4.120 0.001 0.000 0.245 97 V C 1.963 178.073 176.094 0.025 0.000 1.045 97 V CA 1.254 63.568 62.300 0.023 0.000 1.024 97 V CB -0.514 31.323 31.823 0.022 0.000 0.651 97 V HN 0.339 nan 8.190 nan 0.000 0.449 98 I N 1.001 121.588 120.570 0.029 0.000 2.163 98 I HA -0.251 3.920 4.170 0.001 0.000 0.243 98 I C 2.368 178.503 176.117 0.030 0.000 1.085 98 I CA 2.172 63.491 61.300 0.031 0.000 1.347 98 I CB -1.816 36.205 38.000 0.035 0.000 1.044 98 I HN 0.441 nan 8.210 nan 0.000 0.408 99 N N 0.849 119.567 118.700 0.031 0.000 2.166 99 N HA -0.159 4.582 4.740 0.001 0.000 0.186 99 N C 1.895 177.420 175.510 0.026 0.000 1.019 99 N CA 1.762 54.830 53.050 0.031 0.000 0.856 99 N CB 0.010 38.516 38.487 0.031 0.000 0.993 99 N HN 0.146 nan 8.380 nan 0.000 0.426 100 S N -0.643 115.072 115.700 0.024 0.000 2.406 100 S HA 0.081 4.551 4.470 0.001 0.000 0.228 100 S C 1.366 175.977 174.600 0.019 0.000 1.020 100 S CA 0.852 59.064 58.200 0.020 0.000 0.965 100 S CB 0.048 63.259 63.200 0.018 0.000 0.798 100 S HN 0.404 nan 8.310 nan 0.000 0.488 101 K N 0.059 120.471 120.400 0.020 0.000 2.412 101 K HA 0.147 4.467 4.320 0.001 0.000 0.202 101 K C 0.583 177.194 176.600 0.018 0.000 1.102 101 K CA 0.019 56.316 56.287 0.018 0.000 1.027 101 K CB 0.482 32.993 32.500 0.018 0.000 0.931 101 K HN 0.096 nan 8.250 nan 0.000 0.557 102 T N 3.057 117.624 114.554 0.021 0.000 2.928 102 T HA 0.054 4.404 4.350 0.001 0.000 0.305 102 T C -1.632 173.078 174.700 0.016 0.000 1.035 102 T CA -1.213 60.899 62.100 0.020 0.000 1.145 102 T CB 0.766 69.648 68.868 0.024 0.000 0.963 102 T HN 0.026 nan 8.240 nan 0.000 0.545 103 P HA 0.199 nan 4.420 nan 0.000 0.255 103 P C -0.026 177.280 177.300 0.009 0.000 1.248 103 P CA 0.122 63.226 63.100 0.006 0.000 0.807 103 P CB 0.184 31.883 31.700 -0.002 0.000 1.150 104 L N 0.794 122.025 121.223 0.014 0.000 2.305 104 L HA 0.296 4.637 4.340 0.001 0.000 0.281 104 L C 0.965 177.859 176.870 0.041 0.000 1.085 104 L CA -0.851 54.004 54.840 0.025 0.000 0.813 104 L CB 0.760 42.832 42.059 0.023 0.000 1.157 104 L HN -0.118 nan 8.230 nan 0.000 0.436 105 K N 2.367 122.794 120.400 0.044 0.000 2.489 105 K HA 0.002 4.322 4.320 0.001 0.000 0.278 105 K C 0.344 176.986 176.600 0.069 0.000 1.000 105 K CA -0.107 56.205 56.287 0.042 0.000 1.012 105 K CB 0.690 33.206 32.500 0.026 0.000 0.903 105 K HN 0.584 nan 8.250 nan 0.000 0.485 106 S N 3.435 119.170 115.700 0.060 0.000 2.593 106 S HA -0.155 4.316 4.470 0.001 0.000 0.300 106 S C -0.689 173.974 174.600 0.105 0.000 1.267 106 S CA -0.141 58.109 58.200 0.084 0.000 1.065 106 S CB -0.043 63.191 63.200 0.057 0.000 0.807 106 S HN 0.459 nan 8.310 nan 0.000 0.499 107 Y N 7.137 127.457 120.300 0.034 0.000 2.319 107 Y HA 0.382 4.932 4.550 0.001 0.000 0.328 107 Y C -1.715 174.205 175.900 0.033 0.000 1.133 107 Y CA -1.988 56.137 58.100 0.041 0.000 1.265 107 Y CB 0.621 39.119 38.460 0.064 0.000 1.218 107 Y HN 0.528 nan 8.280 nan 0.000 0.508 108 P HA 0.035 nan 4.420 nan 0.000 0.267 108 P C -0.089 177.188 177.300 -0.037 0.000 1.205 108 P CA 0.309 63.283 63.100 -0.210 0.000 0.765 108 P CB 1.040 32.537 31.700 -0.337 0.000 0.828 109 L N 1.725 122.962 121.223 0.024 0.000 2.592 109 L HA 0.031 4.371 4.340 0.001 0.000 0.227 109 L C 1.180 178.052 176.870 0.003 0.000 1.127 109 L CA 0.520 55.410 54.840 0.083 0.000 0.884 109 L CB -0.386 41.729 42.059 0.093 0.000 1.065 109 L HN 0.337 nan 8.230 nan 0.000 0.457 110 D N 0.292 120.647 120.400 -0.075 0.000 2.392 110 D HA 0.047 4.688 4.640 0.001 0.000 0.206 110 D C 0.895 177.036 176.300 -0.265 0.000 1.046 110 D CA -0.142 53.788 54.000 -0.117 0.000 0.865 110 D CB -0.098 40.670 40.800 -0.054 0.000 0.969 110 D HN 0.340 nan 8.370 nan 0.000 0.509 111 I N -2.030 118.355 120.570 -0.308 0.000 2.662 111 I HA 0.386 4.557 4.170 0.001 0.000 0.291 111 I C 0.242 176.088 176.117 -0.453 0.000 1.046 111 I CA -0.402 60.684 61.300 -0.356 0.000 1.361 111 I CB 0.997 38.742 38.000 -0.425 0.000 1.429 111 I HN -0.240 nan 8.210 nan 0.000 0.558 112 H N 0.861 119.966 119.070 0.058 0.000 3.067 112 H HA 0.256 4.813 4.556 0.001 0.000 0.241 112 H C -0.113 175.359 175.328 0.240 0.000 0.961 112 H CA -0.392 55.788 56.048 0.220 0.000 1.123 112 H CB 0.349 30.186 29.762 0.125 0.000 1.448 112 H HN 0.548 nan 8.280 nan 0.000 0.457 113 N N 1.780 120.611 118.700 0.217 0.000 2.454 113 N HA -0.068 4.672 4.740 0.001 0.000 0.260 113 N C 1.301 176.955 175.510 0.241 0.000 1.218 113 N CA 0.127 53.284 53.050 0.177 0.000 0.904 113 N CB 1.481 40.021 38.487 0.088 0.000 1.065 113 N HN 0.021 nan 8.380 nan 0.000 0.462 114 V N 2.303 122.351 119.914 0.224 0.000 2.317 114 V HA -0.283 3.837 4.120 0.001 0.000 0.251 114 V C 2.261 178.453 176.094 0.162 0.000 1.065 114 V CA 1.693 64.121 62.300 0.213 0.000 1.049 114 V CB -0.290 31.625 31.823 0.153 0.000 0.651 114 V HN 0.614 nan 8.190 nan 0.000 0.450 115 Q N -0.666 119.197 119.800 0.104 0.000 2.119 115 Q HA -0.188 4.152 4.340 0.001 0.000 0.201 115 Q C 2.058 178.093 176.000 0.058 0.000 0.972 115 Q CA 1.520 57.364 55.803 0.068 0.000 0.847 115 Q CB -0.495 28.269 28.738 0.044 0.000 0.903 115 Q HN 0.670 nan 8.270 nan 0.000 0.433 116 D N -0.282 120.141 120.400 0.038 0.000 2.117 116 D HA -0.120 4.520 4.640 0.001 0.000 0.198 116 D C 1.862 178.140 176.300 -0.037 0.000 0.982 116 D CA 1.039 55.018 54.000 -0.036 0.000 0.828 116 D CB -0.263 40.473 40.800 -0.107 0.000 0.967 116 D HN 0.430 nan 8.370 nan 0.000 0.464 117 H N 0.336 119.453 119.070 0.079 0.000 2.353 117 H HA -0.001 4.555 4.556 0.001 0.000 0.300 117 H C 2.295 177.704 175.328 0.134 0.000 1.090 117 H CA 0.793 56.933 56.048 0.153 0.000 1.327 117 H CB -0.102 29.768 29.762 0.180 0.000 1.383 117 H HN 0.036 nan 8.280 nan 0.000 0.508 118 L N 0.373 121.715 121.223 0.199 0.000 2.079 118 L HA -0.220 4.120 4.340 0.001 0.000 0.210 118 L C 2.201 179.128 176.870 0.096 0.000 1.081 118 L CA 1.443 56.352 54.840 0.115 0.000 0.752 118 L CB -0.267 41.833 42.059 0.068 0.000 0.896 118 L HN 0.264 nan 8.230 nan 0.000 0.433 119 K N -0.526 119.919 120.400 0.075 0.000 2.057 119 K HA -0.133 4.187 4.320 0.001 0.000 0.206 119 K C 2.096 178.736 176.600 0.066 0.000 1.050 119 K CA 0.978 57.297 56.287 0.053 0.000 0.935 119 K CB -0.030 32.483 32.500 0.021 0.000 0.715 119 K HN 0.218 nan 8.250 nan 0.000 0.439 120 E N 1.031 121.270 120.200 0.065 0.000 2.072 120 E HA -0.141 4.210 4.350 0.001 0.000 0.191 120 E C 2.144 178.898 176.600 0.258 0.000 0.985 120 E CA 0.938 57.380 56.400 0.070 0.000 0.801 120 E CB -0.148 29.466 29.700 -0.144 0.000 0.750 120 E HN 0.296 nan 8.360 nan 0.000 0.452 121 L N 0.581 121.996 121.223 0.321 0.000 2.056 121 L HA -0.139 4.201 4.340 0.001 0.000 0.207 121 L C 2.590 179.609 176.870 0.249 0.000 1.078 121 L CA 1.107 56.139 54.840 0.321 0.000 0.749 121 L CB -0.546 41.624 42.059 0.186 0.000 0.901 121 L HN 0.056 nan 8.230 nan 0.000 0.433 122 A N -0.019 122.886 122.820 0.141 0.000 1.908 122 A HA -0.249 4.071 4.320 0.001 0.000 0.218 122 A C 1.923 179.592 177.584 0.142 0.000 1.181 122 A CA 2.089 54.196 52.037 0.117 0.000 0.627 122 A CB -0.565 18.482 19.000 0.079 0.000 0.818 122 A HN 0.360 nan 8.150 nan 0.000 0.445 123 D N -0.526 119.948 120.400 0.123 0.000 2.104 123 D HA -0.133 4.508 4.640 0.001 0.000 0.194 123 D C 2.222 178.587 176.300 0.109 0.000 0.994 123 D CA 1.390 55.448 54.000 0.096 0.000 0.830 123 D CB -0.306 40.535 40.800 0.068 0.000 0.959 123 D HN 0.482 nan 8.370 nan 0.000 0.452 124 R N -0.805 119.791 120.500 0.159 0.000 2.093 124 R HA -0.047 4.294 4.340 0.001 0.000 0.224 124 R C 2.342 178.685 176.300 0.071 0.000 1.101 124 R CA 0.520 56.692 56.100 0.120 0.000 0.979 124 R CB -0.312 30.082 30.300 0.156 0.000 0.877 124 R HN 0.226 nan 8.270 nan 0.000 0.441 125 Y N 0.819 121.116 120.300 -0.005 0.000 2.207 125 Y HA -0.212 4.339 4.550 0.001 0.000 0.287 125 Y C 2.470 178.335 175.900 -0.058 0.000 1.156 125 Y CA 1.384 59.453 58.100 -0.052 0.000 1.182 125 Y CB -0.443 37.999 38.460 -0.030 0.000 0.979 125 Y HN 0.124 nan 8.280 nan 0.000 0.521 126 A N -0.768 122.125 122.820 0.121 0.000 1.898 126 A HA -0.126 4.194 4.320 0.001 0.000 0.216 126 A C 2.422 180.009 177.584 0.004 0.000 1.181 126 A CA 1.728 53.797 52.037 0.054 0.000 0.620 126 A CB -1.159 17.876 19.000 0.058 0.000 0.819 126 A HN 0.232 nan 8.150 nan 0.000 0.442 127 V N -0.272 119.641 119.914 -0.002 0.000 2.287 127 V HA -0.255 3.865 4.120 0.001 0.000 0.248 127 V C 2.587 178.643 176.094 -0.063 0.000 1.053 127 V CA 2.163 64.448 62.300 -0.026 0.000 1.027 127 V CB -0.833 30.980 31.823 -0.017 0.000 0.646 127 V HN 0.383 nan 8.190 nan 0.000 0.447 128 V N 0.159 120.004 119.914 -0.115 0.000 2.307 128 V HA -0.224 3.896 4.120 0.001 0.000 0.245 128 V C 2.706 178.712 176.094 -0.146 0.000 1.045 128 V CA 1.929 64.123 62.300 -0.176 0.000 1.024 128 V CB -1.211 30.382 31.823 -0.384 0.000 0.651 128 V HN 0.551 nan 8.190 nan 0.000 0.449 129 A N 0.680 123.419 122.820 -0.135 0.000 1.883 129 A HA -0.258 4.062 4.320 0.001 0.000 0.217 129 A C 2.058 179.599 177.584 -0.071 0.000 1.186 129 A CA 2.265 54.243 52.037 -0.098 0.000 0.624 129 A CB -0.742 18.223 19.000 -0.058 0.000 0.822 129 A HN 0.591 nan 8.150 nan 0.000 0.444 130 N N -0.190 118.477 118.700 -0.054 0.000 2.244 130 N HA -0.125 4.615 4.740 0.001 0.000 0.183 130 N C 1.404 176.878 175.510 -0.061 0.000 1.016 130 N CA 1.617 54.639 53.050 -0.047 0.000 0.866 130 N CB -0.445 38.024 38.487 -0.030 0.000 0.980 130 N HN 0.682 nan 8.380 nan 0.000 0.430 131 D N 0.049 120.408 120.400 -0.069 0.000 2.103 131 D HA -0.048 4.592 4.640 0.001 0.000 0.199 131 D C 1.849 178.070 176.300 -0.132 0.000 0.978 131 D CA 0.365 54.314 54.000 -0.085 0.000 0.829 131 D CB 0.053 40.810 40.800 -0.073 0.000 0.981 131 D HN -0.068 nan 8.370 nan 0.000 0.464 132 V N 0.289 120.129 119.914 -0.123 0.000 2.626 132 V HA -0.123 3.997 4.120 0.001 0.000 0.252 132 V C 2.342 178.329 176.094 -0.180 0.000 1.067 132 V CA 1.599 63.778 62.300 -0.201 0.000 1.081 132 V CB -0.421 31.376 31.823 -0.044 0.000 0.686 132 V HN 0.167 nan 8.190 nan 0.000 0.468 133 R N -0.292 120.144 120.500 -0.107 0.000 2.096 133 R HA -0.175 4.165 4.340 0.001 0.000 0.235 133 R C 2.378 178.633 176.300 -0.075 0.000 1.127 133 R CA 1.903 57.957 56.100 -0.077 0.000 0.968 133 R CB -0.145 30.119 30.300 -0.061 0.000 0.861 133 R HN 0.480 nan 8.270 nan 0.000 0.440 134 K N -0.426 119.921 120.400 -0.088 0.000 2.097 134 K HA -0.031 4.290 4.320 0.001 0.000 0.205 134 K C 1.966 178.510 176.600 -0.093 0.000 1.050 134 K CA 1.128 57.371 56.287 -0.075 0.000 0.938 134 K CB -0.036 32.423 32.500 -0.068 0.000 0.718 134 K HN 0.171 nan 8.250 nan 0.000 0.442 135 A N 1.385 124.090 122.820 -0.191 0.000 1.978 135 A HA -0.161 4.159 4.320 0.001 0.000 0.220 135 A C 2.032 179.587 177.584 -0.048 0.000 1.170 135 A CA 1.236 53.104 52.037 -0.282 0.000 0.636 135 A CB -0.661 17.848 19.000 -0.819 0.000 0.810 135 A HN 0.194 nan 8.150 nan 0.000 0.448 136 I N -0.318 120.259 120.570 0.012 0.000 2.151 136 I HA -0.264 3.906 4.170 0.001 0.000 0.243 136 I C 2.631 178.813 176.117 0.107 0.000 1.080 136 I CA 1.444 62.840 61.300 0.160 0.000 1.339 136 I CB -0.601 37.447 38.000 0.081 0.000 1.039 136 I HN 0.393 nan 8.210 nan 0.000 0.409 137 G N -0.123 108.703 108.800 0.043 0.000 2.464 137 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 137 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 137 G C 1.477 176.397 174.900 0.033 0.000 1.138 137 G CA 0.213 45.330 45.100 0.028 0.000 0.793 137 G HN 0.428 nan 8.290 nan 0.000 0.539 138 E N 0.462 120.685 120.200 0.039 0.000 2.285 138 E HA 0.186 4.536 4.350 0.001 0.000 0.194 138 E C 1.485 178.128 176.600 0.072 0.000 0.997 138 E CA 0.070 56.494 56.400 0.040 0.000 0.845 138 E CB 0.087 29.799 29.700 0.020 0.000 0.782 138 E HN 0.353 nan 8.360 nan 0.000 0.491 139 A N 1.821 124.715 122.820 0.123 0.000 2.491 139 A HA 0.006 4.326 4.320 0.001 0.000 0.261 139 A C 0.752 178.361 177.584 0.042 0.000 1.101 139 A CA 0.046 52.152 52.037 0.115 0.000 0.772 139 A CB 0.289 19.378 19.000 0.149 0.000 1.043 139 A HN -0.058 nan 8.150 nan 0.000 0.501 140 K N 1.362 121.775 120.400 0.022 0.000 2.437 140 K HA 0.059 4.379 4.320 0.001 0.000 0.198 140 K C -0.552 176.039 176.600 -0.015 0.000 1.024 140 K CA 0.387 56.676 56.287 0.003 0.000 1.148 140 K CB -0.009 32.493 32.500 0.003 0.000 0.860 140 K HN 0.835 nan 8.250 nan 0.000 0.515 141 D N -0.032 120.350 120.400 -0.030 0.000 2.593 141 D HA 0.128 4.768 4.640 0.001 0.000 0.251 141 D C 0.393 176.651 176.300 -0.069 0.000 1.140 141 D CA -0.262 53.705 54.000 -0.055 0.000 0.855 141 D CB 1.401 42.155 40.800 -0.076 0.000 1.267 141 D HN -0.164 nan 8.370 nan 0.000 0.532 142 E N 1.571 121.736 120.200 -0.058 0.000 2.106 142 E HA -0.132 4.218 4.350 0.001 0.000 0.192 142 E C 0.806 177.358 176.600 -0.080 0.000 0.984 142 E CA 0.962 57.329 56.400 -0.056 0.000 0.806 142 E CB 0.223 29.899 29.700 -0.040 0.000 0.750 142 E HN 0.522 nan 8.360 nan 0.000 0.458 143 D N -0.076 120.269 120.400 -0.093 0.000 2.123 143 D HA -0.125 4.515 4.640 0.001 0.000 0.196 143 D C 1.911 178.103 176.300 -0.180 0.000 0.992 143 D CA 1.379 55.312 54.000 -0.113 0.000 0.833 143 D CB -0.420 40.317 40.800 -0.104 0.000 0.954 143 D HN 0.121 nan 8.370 nan 0.000 0.455 144 T N 0.580 114.993 114.554 -0.236 0.000 2.777 144 T HA -0.071 4.279 4.350 0.001 0.000 0.266 144 T C 2.029 176.425 174.700 -0.507 0.000 1.040 144 T CA 1.367 63.197 62.100 -0.450 0.000 1.141 144 T CB -0.282 68.319 68.868 -0.446 0.000 0.868 144 T HN 0.189 nan 8.240 nan 0.000 0.444 145 A N 1.543 124.230 122.820 -0.222 0.000 1.940 145 A HA -0.183 4.137 4.320 0.001 0.000 0.219 145 A C 2.064 179.619 177.584 -0.049 0.000 1.176 145 A CA 2.170 54.175 52.037 -0.054 0.000 0.631 145 A CB -0.828 18.173 19.000 0.001 0.000 0.814 145 A HN 0.550 nan 8.150 nan 0.000 0.446 146 D N -0.447 119.899 120.400 -0.090 0.000 2.117 146 D HA -0.094 4.546 4.640 0.001 0.000 0.198 146 D C 1.724 177.986 176.300 -0.063 0.000 0.982 146 D CA 1.231 55.195 54.000 -0.059 0.000 0.828 146 D CB -0.190 40.575 40.800 -0.058 0.000 0.967 146 D HN 0.480 nan 8.370 nan 0.000 0.464 147 I N -0.226 120.258 120.570 -0.144 0.000 2.163 147 I HA -0.261 3.910 4.170 0.001 0.000 0.243 147 I C 1.707 177.801 176.117 -0.038 0.000 1.085 147 I CA 0.682 61.902 61.300 -0.133 0.000 1.347 147 I CB -0.266 37.572 38.000 -0.270 0.000 1.044 147 I HN 0.067 nan 8.210 nan 0.000 0.408 148 F N 0.851 120.748 119.950 -0.088 0.000 2.234 148 F HA -0.163 4.364 4.527 0.001 0.000 0.299 148 F C 2.730 178.469 175.800 -0.102 0.000 1.087 148 F CA 1.253 59.188 58.000 -0.108 0.000 1.340 148 F CB -1.678 37.273 39.000 -0.083 0.000 1.031 148 F HN 0.042 nan 8.300 nan 0.000 0.500 149 T N -0.087 114.530 114.554 0.104 0.000 2.777 149 T HA -0.114 4.236 4.350 0.001 0.000 0.266 149 T C 2.340 177.026 174.700 -0.023 0.000 1.040 149 T CA 1.311 63.426 62.100 0.026 0.000 1.141 149 T CB -0.605 68.270 68.868 0.013 0.000 0.868 149 T HN 0.244 nan 8.240 nan 0.000 0.444 150 A N 1.469 124.282 122.820 -0.012 0.000 1.902 150 A HA 0.146 4.466 4.320 0.001 0.000 0.217 150 A C 2.624 180.097 177.584 -0.186 0.000 1.181 150 A CA 1.840 53.874 52.037 -0.005 0.000 0.623 150 A CB -1.069 17.994 19.000 0.104 0.000 0.818 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 A N -0.883 121.740 122.820 -0.328 0.000 1.898 151 A HA -0.086 4.234 4.320 0.001 0.000 0.216 151 A C 2.493 179.892 177.584 -0.309 0.000 1.181 151 A CA 2.126 53.761 52.037 -0.670 0.000 0.620 151 A CB -0.977 17.834 19.000 -0.316 0.000 0.819 151 A HN 0.582 nan 8.150 nan 0.000 0.442 152 S N -0.679 114.935 115.700 -0.143 0.000 2.382 152 S HA -0.185 4.285 4.470 0.001 0.000 0.228 152 S C 2.180 176.675 174.600 -0.176 0.000 1.027 152 S CA 1.439 59.567 58.200 -0.120 0.000 0.991 152 S CB -0.360 62.800 63.200 -0.068 0.000 0.823 152 S HN 0.595 nan 8.310 nan 0.000 0.469 153 R N 0.533 120.930 120.500 -0.171 0.000 2.091 153 R HA -0.078 4.263 4.340 0.001 0.000 0.238 153 R C 1.995 178.115 176.300 -0.299 0.000 1.136 153 R CA 1.754 57.747 56.100 -0.179 0.000 0.959 153 R CB -0.414 29.816 30.300 -0.116 0.000 0.856 153 R HN 0.422 nan 8.270 nan 0.000 0.437 154 D N 0.269 120.428 120.400 -0.401 0.000 2.117 154 D HA -0.111 4.530 4.640 0.001 0.000 0.198 154 D C 1.915 177.538 176.300 -1.128 0.000 0.982 154 D CA 0.771 54.284 54.000 -0.812 0.000 0.828 154 D CB -0.035 40.400 40.800 -0.608 0.000 0.967 154 D HN 0.041 nan 8.370 nan 0.000 0.464 155 L N 1.032 121.893 121.223 -0.604 0.000 2.046 155 L HA -0.172 4.168 4.340 0.001 0.000 0.208 155 L C 1.694 178.417 176.870 -0.245 0.000 1.077 155 L CA 1.629 56.245 54.840 -0.374 0.000 0.747 155 L CB -0.820 41.091 42.059 -0.246 0.000 0.896 155 L HN 0.004 nan 8.230 nan 0.000 0.432 156 D N -0.574 119.692 120.400 -0.222 0.000 2.144 156 D HA -0.170 4.470 4.640 0.001 0.000 0.200 156 D C 2.167 178.423 176.300 -0.074 0.000 0.978 156 D CA 0.839 54.772 54.000 -0.112 0.000 0.833 156 D CB 0.077 40.814 40.800 -0.105 0.000 0.961 156 D HN 0.228 nan 8.370 nan 0.000 0.470 157 K N -0.172 120.105 120.400 -0.204 0.000 2.025 157 K HA -0.126 4.194 4.320 0.001 0.000 0.207 157 K C 1.806 178.313 176.600 -0.156 0.000 1.049 157 K CA 0.904 57.111 56.287 -0.133 0.000 0.933 157 K CB -0.090 32.230 32.500 -0.301 0.000 0.714 157 K HN -0.021 nan 8.250 nan 0.000 0.438 158 F N 1.261 120.973 119.950 -0.395 0.000 2.146 158 F HA -0.132 4.395 4.527 0.001 0.000 0.298 158 F C 2.179 177.758 175.800 -0.369 0.000 1.096 158 F CA 0.440 58.016 58.000 -0.707 0.000 1.275 158 F CB -1.190 37.143 39.000 -1.113 0.000 1.008 158 F HN 0.078 nan 8.300 nan 0.000 0.480 159 L N -0.411 120.836 121.223 0.041 0.000 2.046 159 L HA -0.201 4.139 4.340 0.001 0.000 0.208 159 L C 2.279 179.245 176.870 0.160 0.000 1.077 159 L CA 1.738 56.629 54.840 0.086 0.000 0.747 159 L CB -1.170 40.957 42.059 0.114 0.000 0.896 159 L HN 0.305 nan 8.230 nan 0.000 0.432 160 W N -0.336 120.980 121.300 0.026 0.000 2.355 160 W HA -0.249 4.411 4.660 0.001 0.000 0.309 160 W C 2.167 178.842 176.519 0.260 0.000 1.206 160 W CA 1.533 58.936 57.345 0.097 0.000 1.284 160 W CB -0.711 28.780 29.460 0.053 0.000 1.145 160 W HN 0.163 nan 8.180 nan 0.000 0.502 161 F N 0.763 120.544 119.950 -0.283 0.000 2.126 161 F HA -0.197 4.330 4.527 0.001 0.000 0.299 161 F C 2.350 178.048 175.800 -0.170 0.000 1.096 161 F CA 1.425 59.202 58.000 -0.372 0.000 1.255 161 F CB -1.453 37.536 39.000 -0.018 0.000 0.997 161 F HN -0.085 nan 8.300 nan 0.000 0.479 162 I N -0.136 120.519 120.570 0.143 0.000 2.142 162 I HA -0.291 3.880 4.170 0.001 0.000 0.240 162 I C 2.280 178.411 176.117 0.023 0.000 1.078 162 I CA 1.506 62.836 61.300 0.050 0.000 1.343 162 I CB -0.585 37.395 38.000 -0.033 0.000 1.046 162 I HN 0.111 nan 8.210 nan 0.000 0.405 163 E N 0.461 120.691 120.200 0.050 0.000 2.118 163 E HA -0.178 4.172 4.350 0.001 0.000 0.195 163 E C 2.218 178.842 176.600 0.041 0.000 0.992 163 E CA 1.471 57.910 56.400 0.065 0.000 0.804 163 E CB -0.089 29.682 29.700 0.118 0.000 0.741 163 E HN 0.374 nan 8.360 nan 0.000 0.458 164 S N 0.827 116.520 115.700 -0.011 0.000 2.515 164 S HA -0.004 4.467 4.470 0.001 0.000 0.231 164 S C 1.301 175.858 174.600 -0.071 0.000 0.987 164 S CA 0.314 58.485 58.200 -0.049 0.000 0.936 164 S CB 0.001 63.083 63.200 -0.196 0.000 0.766 164 S HN 0.262 nan 8.310 nan 0.000 0.528 165 N N 0.864 119.520 118.700 -0.073 0.000 2.336 165 N HA 0.201 4.942 4.740 0.001 0.000 0.189 165 N C -0.020 175.477 175.510 -0.022 0.000 1.113 165 N CA 0.194 53.205 53.050 -0.065 0.000 0.858 165 N CB 0.317 38.753 38.487 -0.085 0.000 0.970 165 N HN 0.396 nan 8.380 nan 0.000 0.471 166 I N 1.873 122.443 120.570 -0.000 0.000 2.441 166 I HA 0.017 4.188 4.170 0.001 0.000 0.287 166 I C 0.925 177.052 176.117 0.016 0.000 1.049 166 I CA -0.144 61.165 61.300 0.016 0.000 1.381 166 I CB 0.844 38.861 38.000 0.028 0.000 1.409 166 I HN -0.085 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440