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 1rxq_1_D DATA FIRST_RESID 10 DATA SEQUENCE IGEYKPRESI SKEQKDKWIQ VLEEVPAKLK QAVEVXTDSQ LDTPYRDGGW DATA SEQUENCE TVRQVVHHLA DSHXNSYIRF KLSLTEETPA IRPYDEKAWS ELKDSKTADP DATA SEQUENCE SGSLALLQEL HGRWTALLRT LTDQQFKRGF YHPDTKEIIT LENALGLYVW DATA SEQUENCE HSHHHIAHIT ELSRRXGWS 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.179 176.117 0.103 0.000 1.063 10 I CA 0.000 61.322 61.300 0.036 0.000 1.566 10 I CB 0.000 38.001 38.000 0.002 0.000 1.214 11 G N 4.401 113.280 108.800 0.132 0.000 2.712 11 G HA2 -0.053 3.909 3.960 0.004 0.000 0.686 11 G HA3 -0.053 3.909 3.960 0.004 0.000 0.686 11 G C -0.677 174.389 174.900 0.277 0.000 1.181 11 G CA -0.278 44.936 45.100 0.190 0.000 0.762 11 G HN 0.813 nan 8.290 nan 0.000 0.641 12 E N 0.568 120.846 120.200 0.131 0.000 2.349 12 E HA 0.538 4.890 4.350 0.004 0.000 0.265 12 E C 0.069 176.593 176.600 -0.126 0.000 1.064 12 E CA -0.991 55.435 56.400 0.044 0.000 0.886 12 E CB 1.170 30.841 29.700 -0.048 0.000 1.036 12 E HN 0.839 nan 8.360 nan 0.000 0.413 13 Y N 1.893 121.865 120.300 -0.547 0.000 2.610 13 Y HA 0.009 4.562 4.550 0.005 0.000 0.332 13 Y C -0.045 175.511 175.900 -0.574 0.000 1.201 13 Y CA 0.196 57.635 58.100 -1.102 0.000 1.465 13 Y CB 0.750 38.600 38.460 -1.017 0.000 1.283 13 Y HN 0.532 nan 8.280 nan 0.000 0.563 14 K N 8.858 128.454 120.400 -1.340 0.000 2.292 14 K HA 0.399 4.722 4.320 0.004 0.000 0.270 14 K C -2.801 173.142 176.600 -1.095 0.000 1.062 14 K CA -2.193 53.556 56.287 -0.897 0.000 0.916 14 K CB 0.748 32.939 32.500 -0.515 0.000 1.166 14 K HN 0.405 nan 8.250 nan 0.000 0.458 15 P HA 0.087 nan 4.420 nan 0.000 0.269 15 P C -1.210 175.975 177.300 -0.191 0.000 1.209 15 P CA -0.179 62.758 63.100 -0.271 0.000 0.776 15 P CB 0.677 32.325 31.700 -0.086 0.000 0.876 16 R N 0.859 121.317 120.500 -0.069 0.000 2.750 16 R HA 0.268 4.610 4.340 0.004 0.000 0.281 16 R C 1.097 177.393 176.300 -0.007 0.000 0.972 16 R CA -0.689 55.385 56.100 -0.043 0.000 0.912 16 R CB 0.945 31.235 30.300 -0.018 0.000 1.187 16 R HN 0.426 nan 8.270 nan 0.000 0.464 17 E N 0.780 120.969 120.200 -0.018 0.000 2.150 17 E HA -0.073 4.279 4.350 0.004 0.000 0.193 17 E C -0.316 176.285 176.600 0.000 0.000 0.985 17 E CA 0.875 57.269 56.400 -0.009 0.000 0.814 17 E CB 0.350 30.040 29.700 -0.016 0.000 0.752 17 E HN 0.500 nan 8.360 nan 0.000 0.466 18 S N -0.447 115.250 115.700 -0.005 0.000 2.540 18 S HA 0.564 5.036 4.470 0.004 0.000 0.275 18 S C -0.764 173.823 174.600 -0.021 0.000 1.123 18 S CA -1.029 57.167 58.200 -0.008 0.000 0.907 18 S CB 1.522 64.713 63.200 -0.015 0.000 1.081 18 S HN 0.149 nan 8.310 nan 0.000 0.476 19 I N 2.995 123.545 120.570 -0.034 0.000 2.498 19 I HA 0.388 4.560 4.170 0.004 0.000 0.290 19 I C 0.495 176.535 176.117 -0.127 0.000 1.032 19 I CA -0.769 60.478 61.300 -0.088 0.000 1.073 19 I CB 2.474 40.437 38.000 -0.062 0.000 1.251 19 I HN 0.914 nan 8.210 nan 0.000 0.426 20 S N 4.263 119.868 115.700 -0.157 0.000 2.584 20 S HA 0.091 4.564 4.470 0.004 0.000 0.270 20 S C 1.006 175.507 174.600 -0.166 0.000 1.346 20 S CA -0.389 57.728 58.200 -0.138 0.000 1.018 20 S CB 1.448 64.569 63.200 -0.131 0.000 0.899 20 S HN 0.768 nan 8.310 nan 0.000 0.542 21 K N 1.261 121.591 120.400 -0.117 0.000 2.103 21 K HA -0.149 4.173 4.320 0.004 0.000 0.207 21 K C 1.760 178.286 176.600 -0.124 0.000 1.048 21 K CA 1.956 58.178 56.287 -0.108 0.000 0.930 21 K CB -0.408 32.062 32.500 -0.051 0.000 0.716 21 K HN 0.751 nan 8.250 nan 0.000 0.444 22 E N 0.014 120.142 120.200 -0.120 0.000 2.077 22 E HA -0.210 4.142 4.350 0.004 0.000 0.193 22 E C 1.996 178.482 176.600 -0.189 0.000 0.989 22 E CA 1.364 57.691 56.400 -0.121 0.000 0.800 22 E CB -0.155 29.485 29.700 -0.101 0.000 0.746 22 E HN 0.302 nan 8.360 nan 0.000 0.452 23 Q N 0.948 120.578 119.800 -0.284 0.000 2.083 23 Q HA -0.057 4.285 4.340 0.004 0.000 0.198 23 Q C 1.626 177.294 176.000 -0.555 0.000 0.969 23 Q CA 1.577 57.078 55.803 -0.504 0.000 0.838 23 Q CB 0.066 28.416 28.738 -0.647 0.000 0.900 23 Q HN 0.110 nan 8.270 nan 0.000 0.436 24 K N 0.140 120.312 120.400 -0.381 0.000 2.032 24 K HA -0.169 4.154 4.320 0.004 0.000 0.209 24 K C 1.672 178.219 176.600 -0.089 0.000 1.048 24 K CA 1.501 57.646 56.287 -0.236 0.000 0.927 24 K CB -0.127 32.145 32.500 -0.380 0.000 0.712 24 K HN 0.273 nan 8.250 nan 0.000 0.441 25 D N 0.629 120.972 120.400 -0.094 0.000 2.144 25 D HA -0.109 4.533 4.640 0.004 0.000 0.199 25 D C 1.725 178.026 176.300 0.000 0.000 0.984 25 D CA 1.184 55.172 54.000 -0.021 0.000 0.834 25 D CB 0.009 40.795 40.800 -0.023 0.000 0.955 25 D HN 0.146 nan 8.370 nan 0.000 0.465 26 K N -0.309 120.061 120.400 -0.050 0.000 2.063 26 K HA -0.144 4.178 4.320 0.004 0.000 0.208 26 K C 2.108 178.788 176.600 0.133 0.000 1.048 26 K CA 0.882 57.166 56.287 -0.006 0.000 0.928 26 K CB -0.075 32.370 32.500 -0.092 0.000 0.713 26 K HN 0.196 nan 8.250 nan 0.000 0.442 27 W N 1.033 122.330 121.300 -0.005 0.000 2.388 27 W HA 0.002 4.664 4.660 0.003 0.000 0.294 27 W C 1.805 178.289 176.519 -0.059 0.000 1.212 27 W CA 0.446 57.781 57.345 -0.017 0.000 1.271 27 W CB -0.664 28.790 29.460 -0.012 0.000 1.126 27 W HN 0.028 nan 8.180 nan 0.000 0.535 28 I N 0.014 120.684 120.570 0.166 0.000 2.286 28 I HA -0.338 3.835 4.170 0.004 0.000 0.248 28 I C 2.532 178.674 176.117 0.041 0.000 1.115 28 I CA 1.601 62.929 61.300 0.046 0.000 1.392 28 I CB -0.575 37.461 38.000 0.059 0.000 1.065 28 I HN -0.074 nan 8.210 nan 0.000 0.418 29 Q N 0.833 120.677 119.800 0.074 0.000 2.079 29 Q HA -0.129 4.214 4.340 0.004 0.000 0.200 29 Q C 2.129 178.184 176.000 0.091 0.000 0.974 29 Q CA 1.746 57.592 55.803 0.071 0.000 0.840 29 Q CB -0.312 28.464 28.738 0.064 0.000 0.898 29 Q HN 0.335 nan 8.270 nan 0.000 0.430 30 V N 0.420 120.410 119.914 0.128 0.000 2.295 30 V HA -0.233 3.890 4.120 0.004 0.000 0.246 30 V C 2.221 178.398 176.094 0.138 0.000 1.049 30 V CA 1.605 64.000 62.300 0.159 0.000 1.024 30 V CB -0.660 31.295 31.823 0.220 0.000 0.648 30 V HN 0.368 nan 8.190 nan 0.000 0.447 31 L N 0.249 121.508 121.223 0.060 0.000 2.083 31 L HA -0.189 4.153 4.340 0.004 0.000 0.209 31 L C 2.444 179.423 176.870 0.183 0.000 1.083 31 L CA 2.267 57.121 54.840 0.023 0.000 0.752 31 L CB -0.655 41.223 42.059 -0.303 0.000 0.899 31 L HN 0.458 nan 8.230 nan 0.000 0.433 32 E N -0.552 119.711 120.200 0.105 0.000 2.153 32 E HA -0.241 4.112 4.350 0.004 0.000 0.194 32 E C 1.780 178.459 176.600 0.132 0.000 0.988 32 E CA 1.417 57.896 56.400 0.132 0.000 0.811 32 E CB 0.007 29.754 29.700 0.080 0.000 0.746 32 E HN 0.618 nan 8.360 nan 0.000 0.466 33 E N -0.570 119.700 120.200 0.116 0.000 2.481 33 E HA -0.048 4.304 4.350 0.004 0.000 0.195 33 E C 1.868 178.514 176.600 0.078 0.000 1.047 33 E CA 0.155 56.605 56.400 0.084 0.000 0.867 33 E CB 0.465 30.209 29.700 0.074 0.000 0.858 33 E HN 0.109 nan 8.360 nan 0.000 0.513 34 V N 1.759 121.745 119.914 0.121 0.000 2.287 34 V HA -0.215 3.907 4.120 0.004 0.000 0.248 34 V C -0.802 175.281 176.094 -0.019 0.000 1.053 34 V CA 2.078 64.437 62.300 0.099 0.000 1.027 34 V CB -1.132 30.822 31.823 0.218 0.000 0.646 34 V HN 0.230 nan 8.190 nan 0.000 0.447 35 P HA -0.125 nan 4.420 nan 0.000 0.216 35 P C 1.654 178.925 177.300 -0.048 0.000 1.153 35 P CA 1.918 64.943 63.100 -0.124 0.000 0.848 35 P CB -0.165 31.441 31.700 -0.157 0.000 0.787 36 A N -0.174 122.634 122.820 -0.021 0.000 1.933 36 A HA -0.200 4.122 4.320 0.004 0.000 0.218 36 A C 2.048 179.627 177.584 -0.008 0.000 1.175 36 A CA 1.611 53.643 52.037 -0.008 0.000 0.628 36 A CB -0.897 18.105 19.000 0.003 0.000 0.814 36 A HN 0.034 nan 8.150 nan 0.000 0.444 37 K N -0.601 119.796 120.400 -0.006 0.000 2.097 37 K HA -0.032 4.290 4.320 0.004 0.000 0.205 37 K C 1.840 178.433 176.600 -0.012 0.000 1.050 37 K CA 1.029 57.309 56.287 -0.011 0.000 0.938 37 K CB -0.883 31.607 32.500 -0.017 0.000 0.718 37 K HN 0.457 nan 8.250 nan 0.000 0.442 38 L N 1.883 123.099 121.223 -0.012 0.000 2.056 38 L HA -0.089 4.253 4.340 0.004 0.000 0.207 38 L C 2.352 179.212 176.870 -0.018 0.000 1.078 38 L CA 1.800 56.631 54.840 -0.015 0.000 0.749 38 L CB -0.371 41.673 42.059 -0.025 0.000 0.901 38 L HN 0.073 nan 8.230 nan 0.000 0.433 39 K N -0.912 119.476 120.400 -0.021 0.000 2.026 39 K HA -0.273 4.049 4.320 0.004 0.000 0.208 39 K C 2.259 178.854 176.600 -0.009 0.000 1.048 39 K CA 1.824 58.100 56.287 -0.018 0.000 0.929 39 K CB -0.166 32.324 32.500 -0.017 0.000 0.713 39 K HN 0.419 nan 8.250 nan 0.000 0.439 40 Q N 0.001 119.798 119.800 -0.006 0.000 2.135 40 Q HA -0.140 4.203 4.340 0.004 0.000 0.204 40 Q C 1.734 177.739 176.000 0.007 0.000 0.981 40 Q CA 1.885 57.688 55.803 -0.001 0.000 0.856 40 Q CB -0.184 28.553 28.738 -0.002 0.000 0.902 40 Q HN 0.451 nan 8.270 nan 0.000 0.425 41 A N -0.504 122.321 122.820 0.008 0.000 2.015 41 A HA -0.064 4.259 4.320 0.004 0.000 0.219 41 A C 1.866 179.473 177.584 0.038 0.000 1.163 41 A CA 1.522 53.574 52.037 0.024 0.000 0.646 41 A CB -0.223 18.788 19.000 0.018 0.000 0.806 41 A HN 0.469 nan 8.150 nan 0.000 0.448 42 V N -2.554 117.370 119.914 0.017 0.000 3.604 42 V HA 0.112 4.234 4.120 0.004 0.000 0.277 42 V C 1.594 177.683 176.094 -0.007 0.000 1.399 42 V CA 0.944 63.250 62.300 0.011 0.000 1.034 42 V CB -0.343 31.475 31.823 -0.009 0.000 0.824 42 V HN 0.659 nan 8.190 nan 0.000 0.439 43 E N 2.367 122.563 120.200 -0.008 0.000 2.268 43 E HA -0.043 4.309 4.350 0.004 0.000 0.195 43 E C 0.992 177.580 176.600 -0.020 0.000 0.995 43 E CA 1.414 57.805 56.400 -0.015 0.000 0.836 43 E CB -0.300 29.393 29.700 -0.012 0.000 0.763 43 E HN 0.731 nan 8.360 nan 0.000 0.491 47 D N 0.874 121.213 120.400 -0.102 0.000 2.149 47 D HA -0.056 4.586 4.640 0.004 0.000 0.198 47 D C 2.183 178.432 176.300 -0.085 0.000 0.990 47 D CA 1.805 55.761 54.000 -0.074 0.000 0.839 47 D CB -0.346 40.425 40.800 -0.047 0.000 0.948 47 D HN 0.512 nan 8.370 nan 0.000 0.460 48 S N 0.508 116.141 115.700 -0.112 0.000 2.359 48 S HA -0.201 4.271 4.470 0.004 0.000 0.224 48 S C 1.952 176.459 174.600 -0.154 0.000 1.035 48 S CA 1.089 59.224 58.200 -0.108 0.000 1.018 48 S CB -0.161 62.970 63.200 -0.116 0.000 0.876 48 S HN 0.379 nan 8.310 nan 0.000 0.448 49 Q N 0.397 119.997 119.800 -0.334 0.000 2.079 49 Q HA 0.047 4.390 4.340 0.004 0.000 0.200 49 Q C 2.221 178.134 176.000 -0.145 0.000 0.974 49 Q CA 0.987 56.456 55.803 -0.556 0.000 0.840 49 Q CB -0.312 27.798 28.738 -1.048 0.000 0.898 49 Q HN 0.452 nan 8.270 nan 0.000 0.430 50 L N 0.724 121.884 121.223 -0.105 0.000 2.127 50 L HA -0.193 4.149 4.340 0.004 0.000 0.211 50 L C 1.056 177.946 176.870 0.034 0.000 1.089 50 L CA 0.771 55.602 54.840 -0.016 0.000 0.757 50 L CB -0.131 41.905 42.059 -0.037 0.000 0.899 50 L HN 0.186 nan 8.230 nan 0.000 0.434 51 D N -1.130 119.285 120.400 0.025 0.000 2.342 51 D HA 0.049 4.692 4.640 0.004 0.000 0.221 51 D C 0.346 176.696 176.300 0.084 0.000 1.101 51 D CA 0.257 54.287 54.000 0.049 0.000 0.837 51 D CB 0.285 41.101 40.800 0.027 0.000 0.938 51 D HN 0.134 nan 8.370 nan 0.000 0.508 52 T N 2.791 117.424 114.554 0.132 0.000 2.794 52 T HA 0.262 4.614 4.350 0.004 0.000 0.296 52 T C -2.440 172.366 174.700 0.176 0.000 0.949 52 T CA -1.352 60.859 62.100 0.186 0.000 1.101 52 T CB 1.641 70.724 68.868 0.359 0.000 0.905 52 T HN -0.085 nan 8.240 nan 0.000 0.516 53 P HA 0.057 nan 4.420 nan 0.000 0.268 53 P C 0.306 177.624 177.300 0.029 0.000 1.204 53 P CA -0.301 62.826 63.100 0.045 0.000 0.768 53 P CB 0.202 31.882 31.700 -0.034 0.000 0.842 54 Y N 4.012 124.337 120.300 0.041 0.000 2.439 54 Y HA 0.009 4.561 4.550 0.004 0.000 0.292 54 Y C 0.801 176.633 175.900 -0.114 0.000 1.130 54 Y CA 0.336 58.415 58.100 -0.035 0.000 1.254 54 Y CB -0.194 38.240 38.460 -0.043 0.000 1.000 54 Y HN 0.286 nan 8.280 nan 0.000 0.554 55 R N -0.763 119.410 120.500 -0.545 0.000 2.781 55 R HA 0.261 4.603 4.340 0.004 0.000 0.269 55 R C -0.247 175.875 176.300 -0.298 0.000 1.025 55 R CA -0.315 55.556 56.100 -0.382 0.000 0.914 55 R CB 0.555 30.590 30.300 -0.443 0.000 1.236 55 R HN -0.039 nan 8.270 nan 0.000 0.465 56 D N 0.938 121.227 120.400 -0.185 0.000 2.103 56 D HA -0.147 4.495 4.640 0.004 0.000 0.190 56 D C 1.358 177.587 176.300 -0.118 0.000 0.997 56 D CA 2.424 56.353 54.000 -0.119 0.000 0.833 56 D CB -0.195 40.556 40.800 -0.082 0.000 0.961 56 D HN 0.802 nan 8.370 nan 0.000 0.447 57 G N 0.188 108.905 108.800 -0.138 0.000 3.233 57 G HA2 0.331 4.293 3.960 0.004 0.000 0.227 57 G HA3 0.331 4.293 3.960 0.004 0.000 0.227 57 G C 0.550 175.366 174.900 -0.140 0.000 1.175 57 G CA 0.208 45.243 45.100 -0.108 0.000 0.781 57 G HN 0.311 nan 8.290 nan 0.000 0.542 58 G N -1.294 107.367 108.800 -0.231 0.000 2.601 58 G HA2 0.473 4.436 3.960 0.004 0.000 0.317 58 G HA3 0.473 4.436 3.960 0.004 0.000 0.317 58 G C -0.652 174.197 174.900 -0.085 0.000 1.246 58 G CA -1.040 43.855 45.100 -0.342 0.000 1.012 58 G HN 0.061 nan 8.290 nan 0.000 0.494 59 W N 0.684 121.904 121.300 -0.134 0.000 2.137 59 W HA 0.378 5.040 4.660 0.004 0.000 0.344 59 W C 1.278 177.844 176.519 0.078 0.000 1.286 59 W CA -0.747 56.621 57.345 0.039 0.000 1.240 59 W CB 0.316 29.872 29.460 0.161 0.000 1.141 59 W HN 0.594 nan 8.180 nan 0.000 0.579 60 T N -1.664 113.076 114.554 0.309 0.000 2.828 60 T HA 0.205 4.557 4.350 0.004 0.000 0.290 60 T C 1.052 175.894 174.700 0.238 0.000 1.019 60 T CA -0.759 61.474 62.100 0.221 0.000 1.031 60 T CB 0.910 69.855 68.868 0.128 0.000 1.001 60 T HN 0.179 nan 8.240 nan 0.000 0.531 61 V N 1.268 121.304 119.914 0.203 0.000 2.324 61 V HA -0.182 3.940 4.120 0.004 0.000 0.250 61 V C 3.013 179.121 176.094 0.023 0.000 1.060 61 V CA 2.244 64.628 62.300 0.140 0.000 1.042 61 V CB -1.044 30.863 31.823 0.141 0.000 0.650 61 V HN 0.925 nan 8.190 nan 0.000 0.450 62 R N -0.291 120.204 120.500 -0.009 0.000 2.083 62 R HA -0.225 4.118 4.340 0.004 0.000 0.237 62 R C 2.439 178.632 176.300 -0.179 0.000 1.137 62 R CA 2.081 58.108 56.100 -0.122 0.000 0.951 62 R CB -0.255 30.022 30.300 -0.038 0.000 0.851 62 R HN 0.600 nan 8.270 nan 0.000 0.434 63 Q N -0.393 119.363 119.800 -0.074 0.000 2.135 63 Q HA -0.133 4.209 4.340 0.004 0.000 0.204 63 Q C 2.135 178.010 176.000 -0.209 0.000 0.981 63 Q CA 1.649 57.348 55.803 -0.173 0.000 0.856 63 Q CB 0.079 28.631 28.738 -0.310 0.000 0.902 63 Q HN 0.226 nan 8.270 nan 0.000 0.425 64 V N -0.059 119.816 119.914 -0.065 0.000 2.358 64 V HA -0.222 3.900 4.120 0.004 0.000 0.246 64 V C 2.202 178.236 176.094 -0.100 0.000 1.047 64 V CA 1.317 63.588 62.300 -0.048 0.000 1.035 64 V CB -0.390 31.441 31.823 0.012 0.000 0.658 64 V HN 0.186 nan 8.190 nan 0.000 0.452 65 V N -0.240 119.578 119.914 -0.161 0.000 2.287 65 V HA -0.280 3.842 4.120 0.004 0.000 0.248 65 V C 2.455 178.444 176.094 -0.174 0.000 1.053 65 V CA 2.162 64.338 62.300 -0.206 0.000 1.027 65 V CB -0.899 30.736 31.823 -0.313 0.000 0.646 65 V HN 0.612 nan 8.190 nan 0.000 0.447 66 H N -0.955 118.091 119.070 -0.040 0.000 2.423 66 H HA -0.144 4.414 4.556 0.003 0.000 0.297 66 H C 2.296 177.625 175.328 0.001 0.000 1.075 66 H CA 1.902 57.932 56.048 -0.030 0.000 1.342 66 H CB -0.531 29.206 29.762 -0.041 0.000 1.395 66 H HN 0.699 nan 8.280 nan 0.000 0.530 67 H N 0.835 119.887 119.070 -0.031 0.000 2.353 67 H HA -0.045 4.514 4.556 0.005 0.000 0.300 67 H C 2.251 177.612 175.328 0.054 0.000 1.090 67 H CA 1.193 57.236 56.048 -0.008 0.000 1.327 67 H CB -0.347 29.327 29.762 -0.147 0.000 1.383 67 H HN 0.152 nan 8.280 nan 0.000 0.508 68 L N -0.148 120.985 121.223 -0.149 0.000 2.046 68 L HA -0.149 4.193 4.340 0.004 0.000 0.208 68 L C 2.882 179.569 176.870 -0.305 0.000 1.077 68 L CA 1.066 55.715 54.840 -0.317 0.000 0.747 68 L CB -0.684 41.235 42.059 -0.232 0.000 0.896 68 L HN 0.494 nan 8.230 nan 0.000 0.432 69 A N -0.211 122.546 122.820 -0.105 0.000 1.877 69 A HA -0.239 4.083 4.320 0.004 0.000 0.216 69 A C 1.948 179.530 177.584 -0.004 0.000 1.186 69 A CA 2.065 54.091 52.037 -0.018 0.000 0.620 69 A CB -0.537 18.485 19.000 0.036 0.000 0.822 69 A HN 0.352 nan 8.150 nan 0.000 0.443 70 D N -0.727 119.681 120.400 0.014 0.000 2.097 70 D HA -0.098 4.544 4.640 0.004 0.000 0.197 70 D C 2.311 178.541 176.300 -0.116 0.000 0.984 70 D CA 1.562 55.585 54.000 0.038 0.000 0.826 70 D CB -0.449 40.482 40.800 0.218 0.000 0.973 70 D HN 0.387 nan 8.370 nan 0.000 0.460 71 S N -0.687 114.952 115.700 -0.101 0.000 2.359 71 S HA -0.124 4.348 4.470 0.004 0.000 0.224 71 S C 0.978 175.682 174.600 0.173 0.000 1.035 71 S CA 0.920 59.154 58.200 0.057 0.000 1.018 71 S CB -0.309 62.909 63.200 0.030 0.000 0.876 71 S HN 0.350 nan 8.310 nan 0.000 0.448 75 S N 0.451 115.942 115.700 -0.349 0.000 2.355 75 S HA -0.104 4.368 4.470 0.004 0.000 0.222 75 S C 1.821 176.116 174.600 -0.509 0.000 1.031 75 S CA 1.278 59.166 58.200 -0.519 0.000 0.993 75 S CB -0.292 62.262 63.200 -1.077 0.000 0.859 75 S HN 0.428 nan 8.310 nan 0.000 0.453 76 Y N 1.859 121.539 120.300 -1.034 0.000 2.114 76 Y HA -0.149 4.402 4.550 0.001 0.000 0.282 76 Y C 1.893 177.552 175.900 -0.401 0.000 1.165 76 Y CA 1.916 59.422 58.100 -0.989 0.000 1.148 76 Y CB -0.440 37.432 38.460 -0.980 0.000 0.972 76 Y HN 0.297 nan 8.280 nan 0.000 0.504 77 I N 0.016 120.456 120.570 -0.217 0.000 2.208 77 I HA -0.355 3.817 4.170 0.004 0.000 0.245 77 I C 2.481 178.469 176.117 -0.215 0.000 1.097 77 I CA 1.644 62.831 61.300 -0.189 0.000 1.363 77 I CB -0.399 37.544 38.000 -0.096 0.000 1.051 77 I HN 0.187 nan 8.210 nan 0.000 0.413 78 R N -0.158 120.198 120.500 -0.241 0.000 2.105 78 R HA -0.170 4.172 4.340 0.004 0.000 0.239 78 R C 2.292 178.433 176.300 -0.266 0.000 1.135 78 R CA 1.478 57.366 56.100 -0.353 0.000 0.967 78 R CB -0.457 29.465 30.300 -0.630 0.000 0.861 78 R HN 0.196 nan 8.270 nan 0.000 0.442 79 F N 1.418 121.182 119.950 -0.310 0.000 2.069 79 F HA -0.189 4.341 4.527 0.004 0.000 0.298 79 F C 2.295 177.969 175.800 -0.209 0.000 1.113 79 F CA 1.525 59.419 58.000 -0.176 0.000 1.214 79 F CB -0.208 38.710 39.000 -0.135 0.000 0.978 79 F HN -0.115 nan 8.300 nan 0.000 0.474 80 K N -0.003 120.306 120.400 -0.151 0.000 2.148 80 K HA -0.124 4.199 4.320 0.004 0.000 0.204 80 K C 2.092 178.627 176.600 -0.109 0.000 1.050 80 K CA 1.098 57.280 56.287 -0.175 0.000 0.942 80 K CB -0.469 31.859 32.500 -0.286 0.000 0.724 80 K HN 0.300 nan 8.250 nan 0.000 0.446 81 L N 0.685 121.842 121.223 -0.111 0.000 2.046 81 L HA -0.194 4.149 4.340 0.004 0.000 0.208 81 L C 2.354 179.200 176.870 -0.040 0.000 1.077 81 L CA 1.161 55.958 54.840 -0.072 0.000 0.747 81 L CB -0.403 41.608 42.059 -0.081 0.000 0.896 81 L HN 0.087 nan 8.230 nan 0.000 0.432 82 S N -0.072 115.604 115.700 -0.040 0.000 2.402 82 S HA -0.075 4.397 4.470 0.004 0.000 0.229 82 S C 1.882 176.475 174.600 -0.012 0.000 1.021 82 S CA 1.035 59.240 58.200 0.009 0.000 0.974 82 S CB -0.181 63.039 63.200 0.034 0.000 0.800 82 S HN 0.307 nan 8.310 nan 0.000 0.484 83 L N 1.175 122.378 121.223 -0.033 0.000 2.418 83 L HA 0.023 4.365 4.340 0.004 0.000 0.218 83 L C 2.232 179.086 176.870 -0.026 0.000 1.125 83 L CA 1.184 56.004 54.840 -0.033 0.000 0.835 83 L CB -0.468 41.566 42.059 -0.042 0.000 0.953 83 L HN 0.431 nan 8.230 nan 0.000 0.454 84 T N -5.231 109.308 114.554 -0.025 0.000 3.003 84 T HA 0.263 4.615 4.350 0.004 0.000 0.261 84 T C 0.491 175.185 174.700 -0.011 0.000 1.003 84 T CA -0.319 61.770 62.100 -0.020 0.000 0.917 84 T CB 0.425 69.276 68.868 -0.027 0.000 1.084 84 T HN 0.147 nan 8.240 nan 0.000 0.522 85 E N 0.966 121.163 120.200 -0.005 0.000 2.369 85 E HA 0.409 4.761 4.350 0.004 0.000 0.270 85 E C -1.146 175.460 176.600 0.010 0.000 0.909 85 E CA -0.976 55.426 56.400 0.003 0.000 0.775 85 E CB 1.506 31.210 29.700 0.008 0.000 1.270 85 E HN 0.042 nan 8.360 nan 0.000 0.445 86 E N 1.458 121.664 120.200 0.010 0.000 1.996 86 E HA 0.103 4.455 4.350 0.004 0.000 0.280 86 E C -0.729 175.883 176.600 0.020 0.000 1.092 86 E CA -0.038 56.368 56.400 0.010 0.000 0.862 86 E CB 0.414 30.115 29.700 0.002 0.000 1.066 86 E HN 0.538 nan 8.360 nan 0.000 0.396 87 T N 3.202 117.777 114.554 0.035 0.000 3.506 87 T HA -0.126 4.226 4.350 0.004 0.000 0.407 87 T C -2.154 172.602 174.700 0.093 0.000 0.766 87 T CA 0.017 62.154 62.100 0.062 0.000 2.070 87 T CB -1.198 67.687 68.868 0.029 0.000 1.712 87 T HN 0.368 nan 8.240 nan 0.000 0.692 88 P HA 0.474 nan 4.420 nan 0.000 0.271 88 P C -0.138 177.281 177.300 0.198 0.000 1.218 88 P CA -0.434 62.734 63.100 0.114 0.000 0.780 88 P CB 0.708 32.455 31.700 0.077 0.000 0.901 89 A N 3.549 126.478 122.820 0.182 0.000 2.409 89 A HA 0.424 4.746 4.320 0.004 0.000 0.267 89 A C 0.659 178.316 177.584 0.122 0.000 1.127 89 A CA -0.441 51.740 52.037 0.239 0.000 0.795 89 A CB -0.717 18.422 19.000 0.232 0.000 1.061 89 A HN 0.533 nan 8.150 nan 0.000 0.502 90 I N -0.181 120.447 120.570 0.096 0.000 3.078 90 I HA 0.767 4.939 4.170 0.004 0.000 0.318 90 I C 0.311 176.422 176.117 -0.010 0.000 1.016 90 I CA -1.231 60.070 61.300 0.003 0.000 1.130 90 I CB 0.573 38.521 38.000 -0.087 0.000 1.397 90 I HN 0.471 nan 8.210 nan 0.000 0.570 91 R N 2.457 122.955 120.500 -0.003 0.000 2.239 91 R HA 0.616 4.958 4.340 0.004 0.000 0.332 91 R C -2.689 173.650 176.300 0.064 0.000 0.988 91 R CA -2.380 53.734 56.100 0.024 0.000 0.859 91 R CB -0.093 30.233 30.300 0.044 0.000 1.148 91 R HN 0.557 nan 8.270 nan 0.000 0.482 92 P HA 0.128 nan 4.420 nan 0.000 0.271 92 P C -1.379 176.012 177.300 0.152 0.000 1.233 92 P CA 0.031 63.175 63.100 0.074 0.000 0.789 92 P CB 0.210 31.887 31.700 -0.038 0.000 0.951 93 Y N -2.408 117.853 120.300 -0.065 0.000 2.581 93 Y HA 0.517 5.070 4.550 0.005 0.000 0.345 93 Y C -0.733 175.085 175.900 -0.138 0.000 1.036 93 Y CA -1.618 56.398 58.100 -0.138 0.000 1.042 93 Y CB 0.770 38.942 38.460 -0.480 0.000 1.289 93 Y HN 0.105 nan 8.280 nan 0.000 0.471 94 D N 2.540 122.934 120.400 -0.010 0.000 2.470 94 D HA 0.096 4.738 4.640 0.004 0.000 0.226 94 D C 0.457 176.761 176.300 0.007 0.000 1.196 94 D CA 0.226 54.237 54.000 0.018 0.000 0.979 94 D CB 0.449 41.374 40.800 0.209 0.000 1.059 94 D HN 0.821 nan 8.370 nan 0.000 0.515 95 E N 2.099 122.186 120.200 -0.189 0.000 2.153 95 E HA -0.181 4.171 4.350 0.004 0.000 0.194 95 E C 1.357 178.191 176.600 0.391 0.000 0.988 95 E CA 0.803 57.239 56.400 0.061 0.000 0.811 95 E CB 0.275 30.019 29.700 0.073 0.000 0.746 95 E HN 0.440 nan 8.360 nan 0.000 0.466 96 K N 0.926 121.540 120.400 0.356 0.000 2.057 96 K HA -0.054 4.268 4.320 0.004 0.000 0.206 96 K C 2.260 179.076 176.600 0.359 0.000 1.050 96 K CA 1.075 57.631 56.287 0.449 0.000 0.935 96 K CB -0.114 32.565 32.500 0.298 0.000 0.715 96 K HN 0.053 nan 8.250 nan 0.000 0.439 97 A N 0.634 123.651 122.820 0.328 0.000 1.898 97 A HA -0.153 4.170 4.320 0.004 0.000 0.216 97 A C 1.624 179.431 177.584 0.371 0.000 1.181 97 A CA 1.109 53.333 52.037 0.312 0.000 0.620 97 A CB -0.786 18.400 19.000 0.309 0.000 0.819 97 A HN 0.367 nan 8.150 nan 0.000 0.442 98 W N 0.591 121.985 121.300 0.157 0.000 2.358 98 W HA -0.072 4.590 4.660 0.003 0.000 0.303 98 W C 2.625 179.160 176.519 0.026 0.000 1.208 98 W CA 1.361 58.775 57.345 0.116 0.000 1.274 98 W CB -0.988 28.596 29.460 0.207 0.000 1.138 98 W HN 0.269 nan 8.180 nan 0.000 0.515 99 S N -0.286 115.540 115.700 0.210 0.000 2.481 99 S HA -0.093 4.379 4.470 0.004 0.000 0.231 99 S C 1.395 175.967 174.600 -0.046 0.000 0.996 99 S CA 0.920 59.052 58.200 -0.114 0.000 0.942 99 S CB -0.131 62.655 63.200 -0.689 0.000 0.768 99 S HN 0.189 nan 8.310 nan 0.000 0.520 100 E N 0.798 121.044 120.200 0.077 0.000 2.474 100 E HA 0.193 4.545 4.350 0.004 0.000 0.194 100 E C 0.266 176.888 176.600 0.037 0.000 1.041 100 E CA -0.071 56.371 56.400 0.070 0.000 0.874 100 E CB -0.084 29.684 29.700 0.114 0.000 0.914 100 E HN 0.492 nan 8.360 nan 0.000 0.498 101 L N 1.493 122.729 121.223 0.022 0.000 2.483 101 L HA 0.000 4.343 4.340 0.004 0.000 0.276 101 L C 1.966 178.817 176.870 -0.031 0.000 1.213 101 L CA 0.150 54.977 54.840 -0.022 0.000 0.843 101 L CB 0.488 42.505 42.059 -0.070 0.000 1.107 101 L HN -0.063 nan 8.230 nan 0.000 0.487 102 K N 1.618 121.996 120.400 -0.036 0.000 2.103 102 K HA -0.255 4.068 4.320 0.004 0.000 0.207 102 K C 1.392 177.960 176.600 -0.053 0.000 1.048 102 K CA 2.285 58.552 56.287 -0.034 0.000 0.930 102 K CB 0.020 32.500 32.500 -0.033 0.000 0.716 102 K HN 0.790 nan 8.250 nan 0.000 0.444 103 D N -0.287 120.062 120.400 -0.086 0.000 2.144 103 D HA -0.106 4.536 4.640 0.004 0.000 0.199 103 D C 1.543 177.743 176.300 -0.167 0.000 0.984 103 D CA 1.543 55.464 54.000 -0.132 0.000 0.834 103 D CB 0.066 40.766 40.800 -0.166 0.000 0.955 103 D HN 0.111 nan 8.370 nan 0.000 0.465 104 S N -0.569 115.060 115.700 -0.118 0.000 2.423 104 S HA -0.060 4.412 4.470 0.004 0.000 0.231 104 S C 1.670 176.312 174.600 0.071 0.000 1.014 104 S CA 0.721 58.896 58.200 -0.042 0.000 0.965 104 S CB -0.085 63.099 63.200 -0.026 0.000 0.785 104 S HN 0.321 nan 8.310 nan 0.000 0.495 105 K N 0.525 120.934 120.400 0.015 0.000 2.379 105 K HA 0.069 4.391 4.320 0.004 0.000 0.194 105 K C 1.716 178.340 176.600 0.040 0.000 1.031 105 K CA 1.229 57.534 56.287 0.030 0.000 1.037 105 K CB 0.250 32.758 32.500 0.014 0.000 0.824 105 K HN 0.515 nan 8.250 nan 0.000 0.516 106 T N -3.282 111.289 114.554 0.030 0.000 2.980 106 T HA 0.291 4.643 4.350 0.004 0.000 0.252 106 T C 0.755 175.479 174.700 0.040 0.000 0.962 106 T CA -0.313 61.802 62.100 0.025 0.000 0.932 106 T CB 0.205 69.071 68.868 -0.003 0.000 1.188 106 T HN 0.018 nan 8.240 nan 0.000 0.500 107 A N 1.949 124.782 122.820 0.022 0.000 2.498 107 A HA 0.410 4.732 4.320 0.004 0.000 0.239 107 A C 0.079 177.769 177.584 0.178 0.000 1.068 107 A CA -0.142 51.905 52.037 0.017 0.000 0.766 107 A CB -0.465 18.418 19.000 -0.195 0.000 1.003 107 A HN 0.550 nan 8.150 nan 0.000 0.497 108 D N 1.765 122.222 120.400 0.095 0.000 2.443 108 D HA 0.245 4.887 4.640 0.004 0.000 0.239 108 D C -1.390 174.998 176.300 0.145 0.000 1.136 108 D CA -0.853 53.199 54.000 0.087 0.000 0.879 108 D CB 0.792 41.612 40.800 0.035 0.000 1.195 108 D HN 0.219 nan 8.370 nan 0.000 0.443 109 P HA -0.166 nan 4.420 nan 0.000 0.219 109 P C 1.195 178.515 177.300 0.034 0.000 1.146 109 P CA 0.953 64.048 63.100 -0.008 0.000 0.808 109 P CB -0.077 31.575 31.700 -0.081 0.000 0.779 110 S N -0.499 115.218 115.700 0.027 0.000 2.365 110 S HA -0.194 4.278 4.470 0.004 0.000 0.225 110 S C 2.336 176.950 174.600 0.023 0.000 1.039 110 S CA 1.678 59.886 58.200 0.014 0.000 1.033 110 S CB -2.063 61.141 63.200 0.007 0.000 0.887 110 S HN 0.244 nan 8.310 nan 0.000 0.447 111 G N 0.971 109.794 108.800 0.039 0.000 2.418 111 G HA2 -0.127 3.835 3.960 0.004 0.000 0.217 111 G HA3 -0.127 3.835 3.960 0.004 0.000 0.217 111 G C 1.631 176.555 174.900 0.039 0.000 1.158 111 G CA 0.996 46.112 45.100 0.028 0.000 0.771 111 G HN 0.586 nan 8.290 nan 0.000 0.545 112 S N 0.284 116.040 115.700 0.093 0.000 2.383 112 S HA 0.043 4.516 4.470 0.004 0.000 0.227 112 S C 2.316 176.934 174.600 0.029 0.000 1.026 112 S CA 0.563 58.821 58.200 0.097 0.000 0.981 112 S CB -0.178 63.167 63.200 0.242 0.000 0.818 112 S HN 0.312 nan 8.310 nan 0.000 0.472 113 L N 1.092 122.319 121.223 0.008 0.000 2.017 113 L HA -0.143 4.200 4.340 0.004 0.000 0.208 113 L C 2.782 179.643 176.870 -0.015 0.000 1.073 113 L CA 1.308 56.136 54.840 -0.019 0.000 0.745 113 L CB -0.669 41.377 42.059 -0.022 0.000 0.894 113 L HN 0.316 nan 8.230 nan 0.000 0.432 114 A N -0.197 122.620 122.820 -0.004 0.000 1.902 114 A HA -0.206 4.116 4.320 0.004 0.000 0.217 114 A C 2.188 179.769 177.584 -0.004 0.000 1.181 114 A CA 1.538 53.572 52.037 -0.005 0.000 0.623 114 A CB -0.634 18.364 19.000 -0.003 0.000 0.818 114 A HN 0.315 nan 8.150 nan 0.000 0.443 115 L N -0.758 120.464 121.223 -0.002 0.000 2.017 115 L HA -0.089 4.253 4.340 0.004 0.000 0.208 115 L C 2.213 179.088 176.870 0.007 0.000 1.073 115 L CA 1.959 56.796 54.840 -0.004 0.000 0.745 115 L CB -0.841 41.216 42.059 -0.004 0.000 0.894 115 L HN 0.317 nan 8.230 nan 0.000 0.432 116 L N -0.447 120.779 121.223 0.006 0.000 2.042 116 L HA -0.234 4.108 4.340 0.004 0.000 0.210 116 L C 2.614 179.483 176.870 -0.002 0.000 1.076 116 L CA 2.034 56.879 54.840 0.007 0.000 0.749 116 L CB -0.783 41.233 42.059 -0.073 0.000 0.893 116 L HN 0.520 nan 8.230 nan 0.000 0.432 117 Q N -0.371 119.419 119.800 -0.017 0.000 2.061 117 Q HA -0.229 4.114 4.340 0.004 0.000 0.204 117 Q C 2.036 178.068 176.000 0.052 0.000 0.984 117 Q CA 2.108 57.915 55.803 0.007 0.000 0.846 117 Q CB -0.215 28.523 28.738 -0.000 0.000 0.902 117 Q HN 0.498 nan 8.270 nan 0.000 0.421 118 E N -0.167 120.051 120.200 0.030 0.000 2.152 118 E HA -0.107 4.245 4.350 0.004 0.000 0.192 118 E C 1.984 178.592 176.600 0.014 0.000 0.983 118 E CA 0.713 57.125 56.400 0.019 0.000 0.818 118 E CB -0.413 29.283 29.700 -0.008 0.000 0.758 118 E HN 0.371 nan 8.360 nan 0.000 0.467 119 L N 0.941 122.179 121.223 0.024 0.000 2.027 119 L HA -0.133 4.210 4.340 0.004 0.000 0.206 119 L C 2.175 179.125 176.870 0.134 0.000 1.074 119 L CA 1.897 56.720 54.840 -0.030 0.000 0.745 119 L CB -0.609 41.450 42.059 -0.002 0.000 0.898 119 L HN 0.170 nan 8.230 nan 0.000 0.433 120 H N -1.021 118.124 119.070 0.124 0.000 2.421 120 H HA -0.072 4.485 4.556 0.003 0.000 0.298 120 H C 1.995 177.403 175.328 0.133 0.000 1.087 120 H CA 0.749 56.926 56.048 0.214 0.000 1.330 120 H CB -0.084 29.787 29.762 0.182 0.000 1.388 120 H HN 0.575 nan 8.280 nan 0.000 0.526 121 G N 1.127 110.040 108.800 0.188 0.000 2.446 121 G HA2 -0.238 3.724 3.960 0.004 0.000 0.217 121 G HA3 -0.238 3.724 3.960 0.004 0.000 0.217 121 G C 1.854 176.815 174.900 0.102 0.000 1.168 121 G CA 0.196 45.364 45.100 0.113 0.000 0.771 121 G HN 0.242 nan 8.290 nan 0.000 0.551 122 R N -0.900 119.641 120.500 0.068 0.000 2.090 122 R HA -0.027 4.315 4.340 0.004 0.000 0.228 122 R C 2.137 178.580 176.300 0.238 0.000 1.110 122 R CA 0.712 56.859 56.100 0.078 0.000 0.973 122 R CB -0.769 29.490 30.300 -0.068 0.000 0.869 122 R HN 0.537 nan 8.270 nan 0.000 0.440 123 W N 2.432 123.718 121.300 -0.024 0.000 2.355 123 W HA -0.168 4.493 4.660 0.002 0.000 0.309 123 W C 2.064 178.569 176.519 -0.024 0.000 1.206 123 W CA 2.326 59.699 57.345 0.047 0.000 1.284 123 W CB -0.880 28.492 29.460 -0.148 0.000 1.145 123 W HN 0.206 nan 8.180 nan 0.000 0.502 124 T N -1.299 113.326 114.554 0.118 0.000 2.867 124 T HA -0.038 4.314 4.350 0.004 0.000 0.268 124 T C 2.035 176.777 174.700 0.071 0.000 1.057 124 T CA 1.763 63.863 62.100 0.000 0.000 1.136 124 T CB -0.925 67.939 68.868 -0.007 0.000 0.874 124 T HN 0.070 nan 8.240 nan 0.000 0.466 125 A N 1.932 124.816 122.820 0.107 0.000 1.883 125 A HA 0.052 4.374 4.320 0.004 0.000 0.217 125 A C 2.329 179.975 177.584 0.104 0.000 1.186 125 A CA 1.713 53.809 52.037 0.098 0.000 0.624 125 A CB -1.076 17.983 19.000 0.098 0.000 0.822 125 A HN 0.470 nan 8.150 nan 0.000 0.444 126 L N -0.112 121.199 121.223 0.146 0.000 2.013 126 L HA -0.173 4.169 4.340 0.004 0.000 0.212 126 L C 2.333 179.245 176.870 0.071 0.000 1.073 126 L CA 1.913 56.823 54.840 0.116 0.000 0.753 126 L CB -0.497 41.655 42.059 0.156 0.000 0.890 126 L HN 0.427 nan 8.230 nan 0.000 0.432 127 L N -0.909 120.363 121.223 0.080 0.000 2.083 127 L HA -0.202 4.140 4.340 0.004 0.000 0.209 127 L C 2.659 179.612 176.870 0.140 0.000 1.083 127 L CA 1.292 56.183 54.840 0.086 0.000 0.752 127 L CB -0.527 41.594 42.059 0.104 0.000 0.899 127 L HN 0.242 nan 8.230 nan 0.000 0.433 128 R N -0.510 120.059 120.500 0.114 0.000 2.235 128 R HA -0.084 4.258 4.340 0.004 0.000 0.213 128 R C 2.203 178.559 176.300 0.092 0.000 1.059 128 R CA 1.494 57.663 56.100 0.116 0.000 0.997 128 R CB -0.329 30.023 30.300 0.086 0.000 0.884 128 R HN 0.503 nan 8.270 nan 0.000 0.462 129 T N -1.674 112.917 114.554 0.062 0.000 3.088 129 T HA 0.135 4.487 4.350 0.004 0.000 0.259 129 T C 0.876 175.590 174.700 0.023 0.000 1.122 129 T CA 0.050 62.175 62.100 0.041 0.000 1.095 129 T CB 0.003 68.887 68.868 0.027 0.000 0.930 129 T HN -0.023 nan 8.240 nan 0.000 0.508 130 L N 3.451 124.668 121.223 -0.010 0.000 2.380 130 L HA 0.340 4.682 4.340 0.004 0.000 0.273 130 L C 1.170 178.070 176.870 0.050 0.000 1.138 130 L CA -0.803 53.980 54.840 -0.096 0.000 0.832 130 L CB 0.560 42.318 42.059 -0.503 0.000 1.124 130 L HN 0.292 nan 8.230 nan 0.000 0.454 131 T N -2.415 112.165 114.554 0.043 0.000 2.788 131 T HA 0.071 4.423 4.350 0.004 0.000 0.287 131 T C 0.755 175.575 174.700 0.202 0.000 1.007 131 T CA -0.768 61.395 62.100 0.106 0.000 1.005 131 T CB 1.031 69.937 68.868 0.063 0.000 1.012 131 T HN 0.511 nan 8.240 nan 0.000 0.530 132 D N 0.652 121.170 120.400 0.196 0.000 2.149 132 D HA -0.103 4.539 4.640 0.004 0.000 0.198 132 D C 2.155 178.567 176.300 0.186 0.000 0.990 132 D CA 1.440 55.569 54.000 0.216 0.000 0.839 132 D CB -0.255 40.616 40.800 0.118 0.000 0.948 132 D HN 0.599 nan 8.370 nan 0.000 0.460 133 Q N 0.185 120.054 119.800 0.115 0.000 2.172 133 Q HA -0.013 4.330 4.340 0.004 0.000 0.200 133 Q C 2.129 178.173 176.000 0.074 0.000 0.964 133 Q CA 0.782 56.634 55.803 0.082 0.000 0.855 133 Q CB -0.151 28.617 28.738 0.050 0.000 0.918 133 Q HN 0.396 nan 8.270 nan 0.000 0.444 134 Q N -0.919 118.912 119.800 0.051 0.000 2.124 134 Q HA -0.105 4.238 4.340 0.004 0.000 0.202 134 Q C 1.243 177.236 176.000 -0.012 0.000 0.977 134 Q CA 0.934 56.727 55.803 -0.016 0.000 0.850 134 Q CB -0.054 28.631 28.738 -0.088 0.000 0.901 134 Q HN 0.331 nan 8.270 nan 0.000 0.429 135 F N 0.808 120.797 119.950 0.066 0.000 2.451 135 F HA -0.078 4.452 4.527 0.005 0.000 0.299 135 F C 1.793 177.620 175.800 0.045 0.000 1.101 135 F CA 0.978 59.025 58.000 0.078 0.000 1.436 135 F CB 0.203 39.262 39.000 0.098 0.000 1.074 135 F HN -0.090 nan 8.300 nan 0.000 0.553 136 K N -0.070 120.448 120.400 0.196 0.000 2.393 136 K HA 0.081 4.403 4.320 0.004 0.000 0.193 136 K C 0.635 177.267 176.600 0.054 0.000 1.026 136 K CA -0.003 56.350 56.287 0.109 0.000 1.064 136 K CB 0.229 32.778 32.500 0.081 0.000 0.833 136 K HN 0.176 nan 8.250 nan 0.000 0.521 137 R N 0.489 121.013 120.500 0.041 0.000 2.694 137 R HA 0.156 4.498 4.340 0.004 0.000 0.268 137 R C 0.590 176.882 176.300 -0.013 0.000 1.061 137 R CA 0.099 56.205 56.100 0.010 0.000 1.133 137 R CB 0.606 30.905 30.300 -0.001 0.000 1.020 137 R HN 0.071 nan 8.270 nan 0.000 0.475 138 G N 0.827 109.616 108.800 -0.018 0.000 2.798 138 G HA2 0.659 4.622 3.960 0.004 0.000 0.286 138 G HA3 0.659 4.622 3.960 0.004 0.000 0.286 138 G C -1.418 173.499 174.900 0.028 0.000 1.389 138 G CA -0.811 44.240 45.100 -0.081 0.000 0.894 138 G HN 0.509 nan 8.290 nan 0.000 0.488 139 F N -1.946 118.005 119.950 0.001 0.000 2.629 139 F HA 0.773 5.303 4.527 0.004 0.000 0.316 139 F C -1.401 174.478 175.800 0.131 0.000 1.081 139 F CA -1.928 56.100 58.000 0.047 0.000 0.954 139 F CB 1.979 40.982 39.000 0.005 0.000 1.337 139 F HN 0.550 nan 8.300 nan 0.000 0.474 140 Y N 1.175 121.625 120.300 0.250 0.000 2.331 140 Y HA 0.433 4.985 4.550 0.003 0.000 0.338 140 Y C -0.989 175.070 175.900 0.264 0.000 0.992 140 Y CA -0.806 57.386 58.100 0.154 0.000 1.121 140 Y CB 0.731 39.239 38.460 0.080 0.000 1.184 140 Y HN 0.875 nan 8.280 nan 0.000 0.469 141 H N 8.578 127.432 119.070 -0.361 0.000 2.690 141 H HA 0.328 4.886 4.556 0.003 0.000 0.289 141 H C -2.008 172.904 175.328 -0.694 0.000 1.089 141 H CA -2.578 53.290 56.048 -0.300 0.000 1.299 141 H CB 1.412 31.131 29.762 -0.072 0.000 1.405 141 H HN 0.460 nan 8.280 nan 0.000 0.463 142 P HA -0.116 nan 4.420 nan 0.000 0.234 142 P C 0.755 177.856 177.300 -0.331 0.000 1.167 142 P CA 0.874 63.643 63.100 -0.552 0.000 0.763 142 P CB 0.575 32.151 31.700 -0.206 0.000 0.835 143 D N -1.079 119.103 120.400 -0.363 0.000 2.259 143 D HA -0.055 4.588 4.640 0.004 0.000 0.216 143 D C 1.617 177.955 176.300 0.063 0.000 0.961 143 D CA 1.202 55.173 54.000 -0.048 0.000 0.878 143 D CB 0.169 41.024 40.800 0.091 0.000 1.009 143 D HN 0.046 nan 8.370 nan 0.000 0.490 144 T N -0.497 114.154 114.554 0.161 0.000 3.044 144 T HA 0.007 4.360 4.350 0.004 0.000 0.250 144 T C 0.433 175.136 174.700 0.006 0.000 1.081 144 T CA 0.310 62.446 62.100 0.061 0.000 1.040 144 T CB 0.015 68.901 68.868 0.029 0.000 0.962 144 T HN -0.008 nan 8.240 nan 0.000 0.506 145 K N 0.406 120.756 120.400 -0.083 0.000 3.341 145 K HA -0.145 4.177 4.320 0.004 0.000 0.305 145 K C -0.248 176.449 176.600 0.162 0.000 1.270 145 K CA 0.845 57.139 56.287 0.012 0.000 0.897 145 K CB -2.158 30.429 32.500 0.146 0.000 1.264 145 K HN 0.564 nan 8.250 nan 0.000 0.468 146 E N 0.303 120.512 120.200 0.014 0.000 2.191 146 E HA 0.536 4.888 4.350 0.004 0.000 0.274 146 E C -0.249 176.399 176.600 0.081 0.000 0.948 146 E CA -0.668 55.768 56.400 0.059 0.000 0.802 146 E CB 0.896 30.587 29.700 -0.015 0.000 1.137 146 E HN 0.209 nan 8.360 nan 0.000 0.397 147 I N 5.147 125.770 120.570 0.089 0.000 2.337 147 I HA 0.218 4.390 4.170 0.004 0.000 0.291 147 I C -0.214 175.814 176.117 -0.148 0.000 1.046 147 I CA -0.110 61.193 61.300 0.005 0.000 1.324 147 I CB 0.425 38.441 38.000 0.026 0.000 1.409 147 I HN 0.386 nan 8.210 nan 0.000 0.494 148 I N 6.182 126.524 120.570 -0.380 0.000 2.339 148 I HA 0.209 4.381 4.170 0.004 0.000 0.290 148 I C 0.744 176.570 176.117 -0.486 0.000 0.994 148 I CA -0.520 60.499 61.300 -0.469 0.000 1.191 148 I CB 1.660 39.238 38.000 -0.704 0.000 1.343 148 I HN 0.577 nan 8.210 nan 0.000 0.458 149 T N 3.325 117.748 114.554 -0.219 0.000 2.868 149 T HA 0.317 4.670 4.350 0.004 0.000 0.292 149 T C 1.242 175.893 174.700 -0.081 0.000 1.028 149 T CA -0.666 61.366 62.100 -0.114 0.000 1.059 149 T CB 1.245 70.112 68.868 -0.001 0.000 0.991 149 T HN 0.445 nan 8.240 nan 0.000 0.531 150 L N 0.812 122.029 121.223 -0.011 0.000 2.141 150 L HA -0.067 4.276 4.340 0.004 0.000 0.209 150 L C 3.033 180.118 176.870 0.359 0.000 1.094 150 L CA 1.756 56.593 54.840 -0.004 0.000 0.763 150 L CB -0.687 41.323 42.059 -0.081 0.000 0.908 150 L HN 0.909 nan 8.230 nan 0.000 0.437 151 E N -0.263 120.187 120.200 0.416 0.000 2.106 151 E HA -0.219 4.133 4.350 0.004 0.000 0.192 151 E C 1.607 178.370 176.600 0.273 0.000 0.984 151 E CA 1.139 57.734 56.400 0.325 0.000 0.806 151 E CB -0.297 29.475 29.700 0.120 0.000 0.750 151 E HN 0.439 nan 8.360 nan 0.000 0.458 152 N N 1.198 120.011 118.700 0.187 0.000 2.244 152 N HA -0.051 4.691 4.740 0.004 0.000 0.183 152 N C 1.856 177.335 175.510 -0.051 0.000 1.016 152 N CA 1.352 54.489 53.050 0.145 0.000 0.866 152 N CB -0.188 38.382 38.487 0.138 0.000 0.980 152 N HN 0.347 nan 8.380 nan 0.000 0.430 153 A N 1.161 124.024 122.820 0.071 0.000 1.933 153 A HA -0.103 4.219 4.320 0.004 0.000 0.218 153 A C 2.211 179.974 177.584 0.298 0.000 1.175 153 A CA 0.859 53.033 52.037 0.228 0.000 0.628 153 A CB -0.662 18.565 19.000 0.378 0.000 0.814 153 A HN 0.240 nan 8.150 nan 0.000 0.444 154 L N 0.353 121.765 121.223 0.315 0.000 1.989 154 L HA -0.095 4.247 4.340 0.004 0.000 0.211 154 L C 2.390 178.993 176.870 -0.445 0.000 1.071 154 L CA 2.607 57.505 54.840 0.096 0.000 0.749 154 L CB -1.275 40.935 42.059 0.253 0.000 0.890 154 L HN 0.296 nan 8.230 nan 0.000 0.431 155 G N -0.485 107.777 108.800 -0.897 0.000 2.440 155 G HA2 -0.279 3.683 3.960 0.004 0.000 0.218 155 G HA3 -0.279 3.683 3.960 0.004 0.000 0.218 155 G C 1.663 175.691 174.900 -1.453 0.000 1.154 155 G CA 1.205 45.217 45.100 -1.814 0.000 0.767 155 G HN 0.458 nan 8.290 nan 0.000 0.552 156 L N -1.270 119.152 121.223 -1.335 0.000 2.083 156 L HA -0.054 4.288 4.340 0.004 0.000 0.209 156 L C 2.629 179.211 176.870 -0.479 0.000 1.083 156 L CA 0.986 55.274 54.840 -0.920 0.000 0.752 156 L CB -0.286 41.403 42.059 -0.616 0.000 0.899 156 L HN 0.230 nan 8.230 nan 0.000 0.433 157 Y N -1.839 118.309 120.300 -0.253 0.000 2.420 157 Y HA -0.111 4.442 4.550 0.005 0.000 0.292 157 Y C 2.304 178.120 175.900 -0.141 0.000 1.119 157 Y CA 0.516 58.554 58.100 -0.103 0.000 1.229 157 Y CB -0.182 38.225 38.460 -0.088 0.000 1.026 157 Y HN -0.131 nan 8.280 nan 0.000 0.554 158 V N -0.956 118.822 119.914 -0.226 0.000 2.295 158 V HA -0.335 3.787 4.120 0.004 0.000 0.246 158 V C 2.182 178.073 176.094 -0.339 0.000 1.049 158 V CA 1.593 63.679 62.300 -0.357 0.000 1.024 158 V CB -0.600 30.877 31.823 -0.576 0.000 0.648 158 V HN 0.585 nan 8.190 nan 0.000 0.447 159 W N -0.201 120.844 121.300 -0.425 0.000 2.338 159 W HA -0.220 4.442 4.660 0.003 0.000 0.304 159 W C 2.604 179.081 176.519 -0.070 0.000 1.212 159 W CA 1.956 59.169 57.345 -0.221 0.000 1.264 159 W CB -0.560 28.810 29.460 -0.151 0.000 1.142 159 W HN 0.463 nan 8.180 nan 0.000 0.512 160 H N -0.114 119.003 119.070 0.077 0.000 2.319 160 H HA -0.152 4.406 4.556 0.004 0.000 0.299 160 H C 2.213 177.702 175.328 0.269 0.000 1.092 160 H CA 2.293 58.431 56.048 0.150 0.000 1.302 160 H CB -0.120 29.718 29.762 0.127 0.000 1.373 160 H HN -0.059 nan 8.280 nan 0.000 0.497 161 S N -0.106 115.781 115.700 0.312 0.000 2.359 161 S HA -0.173 4.300 4.470 0.004 0.000 0.224 161 S C 1.903 176.651 174.600 0.245 0.000 1.035 161 S CA 1.434 59.833 58.200 0.331 0.000 1.018 161 S CB -0.357 63.076 63.200 0.387 0.000 0.876 161 S HN 0.588 nan 8.310 nan 0.000 0.448 162 H N -0.108 118.958 119.070 -0.005 0.000 2.389 162 H HA -0.004 4.554 4.556 0.004 0.000 0.299 162 H C 2.070 177.329 175.328 -0.116 0.000 1.081 162 H CA 1.594 57.588 56.048 -0.090 0.000 1.345 162 H CB -0.885 28.756 29.762 -0.203 0.000 1.393 162 H HN 0.622 nan 8.280 nan 0.000 0.520 163 H N 0.160 119.158 119.070 -0.121 0.000 2.319 163 H HA -0.139 4.419 4.556 0.004 0.000 0.299 163 H C 1.994 177.049 175.328 -0.455 0.000 1.092 163 H CA 2.033 57.887 56.048 -0.324 0.000 1.302 163 H CB -0.168 29.386 29.762 -0.347 0.000 1.373 163 H HN 0.312 nan 8.280 nan 0.000 0.497 164 H N -0.253 118.526 119.070 -0.485 0.000 2.395 164 H HA -0.031 4.527 4.556 0.004 0.000 0.299 164 H C 2.618 177.793 175.328 -0.255 0.000 1.070 164 H CA 1.488 57.249 56.048 -0.479 0.000 1.356 164 H CB -0.094 29.496 29.762 -0.286 0.000 1.401 164 H HN 0.420 nan 8.280 nan 0.000 0.524 165 I N 0.439 120.995 120.570 -0.024 0.000 2.252 165 I HA -0.214 3.958 4.170 0.004 0.000 0.245 165 I C 2.728 178.816 176.117 -0.048 0.000 1.102 165 I CA 0.899 62.188 61.300 -0.019 0.000 1.385 165 I CB -0.250 37.746 38.000 -0.006 0.000 1.064 165 I HN 0.135 nan 8.210 nan 0.000 0.414 166 A N -0.084 122.685 122.820 -0.085 0.000 1.940 166 A HA -0.272 4.050 4.320 0.004 0.000 0.219 166 A C 2.134 179.718 177.584 0.001 0.000 1.176 166 A CA 1.697 53.697 52.037 -0.060 0.000 0.631 166 A CB -1.182 17.775 19.000 -0.073 0.000 0.814 166 A HN 0.480 nan 8.150 nan 0.000 0.446 167 H N -0.941 118.007 119.070 -0.202 0.000 2.352 167 H HA -0.080 4.478 4.556 0.004 0.000 0.299 167 H C 2.007 177.248 175.328 -0.146 0.000 1.097 167 H CA 1.327 57.210 56.048 -0.276 0.000 1.311 167 H CB -0.070 29.263 29.762 -0.714 0.000 1.377 167 H HN 0.479 nan 8.280 nan 0.000 0.504 168 I N 0.335 120.918 120.570 0.022 0.000 2.202 168 I HA -0.223 3.949 4.170 0.004 0.000 0.242 168 I C 2.770 178.916 176.117 0.048 0.000 1.091 168 I CA 1.587 62.919 61.300 0.054 0.000 1.368 168 I CB -0.256 37.774 38.000 0.049 0.000 1.058 168 I HN 0.392 nan 8.210 nan 0.000 0.410 169 T N -2.149 112.418 114.554 0.021 0.000 2.904 169 T HA -0.173 4.179 4.350 0.004 0.000 0.267 169 T C 1.700 176.393 174.700 -0.012 0.000 1.059 169 T CA 1.060 63.166 62.100 0.011 0.000 1.137 169 T CB -0.308 68.556 68.868 -0.006 0.000 0.879 169 T HN 0.393 nan 8.240 nan 0.000 0.467 170 E N 0.421 120.615 120.200 -0.010 0.000 2.106 170 E HA -0.092 4.260 4.350 0.004 0.000 0.192 170 E C 2.095 178.648 176.600 -0.078 0.000 0.984 170 E CA 0.841 57.225 56.400 -0.027 0.000 0.806 170 E CB -0.163 29.543 29.700 0.010 0.000 0.750 170 E HN 0.440 nan 8.360 nan 0.000 0.458 171 L N 0.797 121.974 121.223 -0.077 0.000 2.017 171 L HA -0.136 4.206 4.340 0.004 0.000 0.208 171 L C 2.280 178.898 176.870 -0.419 0.000 1.073 171 L CA 1.882 56.608 54.840 -0.190 0.000 0.745 171 L CB -0.664 41.348 42.059 -0.077 0.000 0.894 171 L HN -0.031 nan 8.230 nan 0.000 0.432 172 S N -0.547 115.001 115.700 -0.254 0.000 2.382 172 S HA -0.206 4.266 4.470 0.004 0.000 0.228 172 S C 2.085 176.540 174.600 -0.243 0.000 1.027 172 S CA 1.466 59.529 58.200 -0.228 0.000 0.991 172 S CB -0.388 62.877 63.200 0.108 0.000 0.823 172 S HN 0.458 nan 8.310 nan 0.000 0.469 173 R N 1.038 121.447 120.500 -0.153 0.000 2.066 173 R HA 0.015 4.357 4.340 0.004 0.000 0.232 173 R C 1.163 177.366 176.300 -0.162 0.000 1.131 173 R CA 0.822 56.854 56.100 -0.114 0.000 0.955 173 R CB 0.029 30.287 30.300 -0.070 0.000 0.851 173 R HN 0.270 nan 8.270 nan 0.000 0.432 177 W N 1.848 123.151 121.300 0.005 0.000 2.215 177 W HA 0.765 5.427 4.660 0.004 0.000 0.342 177 W C 0.830 177.351 176.519 0.002 0.000 1.237 177 W CA -0.323 57.024 57.345 0.004 0.000 1.283 177 W CB 1.293 30.756 29.460 0.006 0.000 1.131 177 W HN 0.543 nan 8.180 nan 0.000 0.606 178 S N 0.000 115.839 115.700 0.231 0.000 2.498 178 S HA 0.000 4.472 4.470 0.004 0.000 0.327 178 S CA 0.000 58.274 58.200 0.123 0.000 1.107 178 S CB 0.000 63.253 63.200 0.088 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517