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 3grn_1_B DATA FIRST_RESID 3 DATA SEQUENCE LEKPYIISVY ALIRNEKGEF LLLRRSENSR TNAGKWDLPG GKVNPDESLK DATA SEQUENCE EGVAREVWEE TGITMVPGDI AGQVNFELTE KKVIAIVFDG GYVVADVKLS DATA SEQUENCE YEHIEYSWVS LEKILGMETL PAYFRDFFER FDRENKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.864 176.870 -0.010 0.000 1.165 3 L CA 0.000 54.850 54.840 0.017 0.000 0.813 3 L CB 0.000 42.085 42.059 0.044 0.000 0.961 4 E N 0.560 120.746 120.200 -0.024 0.000 2.285 4 E HA -0.041 4.304 4.350 -0.008 0.000 0.194 4 E C 0.133 176.699 176.600 -0.057 0.000 0.997 4 E CA 0.770 57.150 56.400 -0.034 0.000 0.845 4 E CB 0.492 30.174 29.700 -0.031 0.000 0.782 4 E HN 0.278 nan 8.360 nan 0.000 0.491 5 K N 1.275 121.619 120.400 -0.093 0.000 2.553 5 K HA 0.236 4.551 4.320 -0.008 0.000 0.250 5 K C -2.852 173.633 176.600 -0.192 0.000 0.953 5 K CA -2.104 54.101 56.287 -0.137 0.000 0.800 5 K CB 1.892 34.289 32.500 -0.172 0.000 1.243 5 K HN -0.225 nan 8.250 nan 0.000 0.435 6 P HA 0.127 nan 4.420 nan 0.000 0.277 6 P C -1.120 176.063 177.300 -0.194 0.000 1.240 6 P CA -0.186 62.854 63.100 -0.099 0.000 0.798 6 P CB 0.511 32.185 31.700 -0.043 0.000 0.979 7 Y N 1.093 121.357 120.300 -0.061 0.000 2.320 7 Y HA 0.448 4.993 4.550 -0.008 0.000 0.324 7 Y C 1.032 176.884 175.900 -0.079 0.000 1.190 7 Y CA -0.260 57.791 58.100 -0.083 0.000 1.215 7 Y CB 1.046 39.461 38.460 -0.075 0.000 1.221 7 Y HN 0.260 nan 8.280 nan 0.000 0.486 8 I N 0.366 120.973 120.570 0.061 0.000 2.828 8 I HA 0.594 4.760 4.170 -0.008 0.000 0.302 8 I C -1.470 174.641 176.117 -0.010 0.000 1.101 8 I CA -1.125 60.180 61.300 0.009 0.000 1.031 8 I CB 2.012 39.994 38.000 -0.030 0.000 1.231 8 I HN 0.227 nan 8.210 nan 0.000 0.427 9 I N 3.099 123.662 120.570 -0.013 0.000 2.359 9 I HA 0.488 4.653 4.170 -0.008 0.000 0.294 9 I C 0.045 176.143 176.117 -0.031 0.000 0.987 9 I CA -0.009 61.280 61.300 -0.019 0.000 1.225 9 I CB 1.139 39.136 38.000 -0.006 0.000 1.366 9 I HN 0.712 nan 8.210 nan 0.000 0.466 10 S N 4.831 120.510 115.700 -0.036 0.000 2.638 10 S HA 0.831 5.296 4.470 -0.008 0.000 0.302 10 S C -0.409 174.132 174.600 -0.099 0.000 1.096 10 S CA -0.664 57.481 58.200 -0.091 0.000 0.953 10 S CB 2.869 66.020 63.200 -0.082 0.000 1.107 10 S HN 0.451 nan 8.310 nan 0.000 0.503 11 V N 0.066 119.831 119.914 -0.248 0.000 2.823 11 V HA 0.785 4.900 4.120 -0.008 0.000 0.312 11 V C -1.913 173.924 176.094 -0.428 0.000 1.072 11 V CA -0.727 61.500 62.300 -0.121 0.000 0.937 11 V CB 0.974 32.833 31.823 0.060 0.000 1.013 11 V HN 0.844 nan 8.190 nan 0.000 0.430 12 Y N 1.284 121.669 120.300 0.142 0.000 2.576 12 Y HA 0.895 5.440 4.550 -0.008 0.000 0.346 12 Y C 0.307 176.250 175.900 0.073 0.000 1.018 12 Y CA -0.440 57.702 58.100 0.070 0.000 1.050 12 Y CB 2.495 40.965 38.460 0.017 0.000 1.280 12 Y HN 1.076 nan 8.280 nan 0.000 0.474 13 A N 2.184 125.116 122.820 0.186 0.000 2.355 13 A HA 0.757 5.072 4.320 -0.008 0.000 0.317 13 A C -1.552 176.082 177.584 0.083 0.000 1.094 13 A CA -0.753 51.363 52.037 0.131 0.000 0.764 13 A CB 0.683 19.739 19.000 0.094 0.000 1.230 13 A HN 0.747 nan 8.150 nan 0.000 0.448 14 L N 3.424 124.699 121.223 0.087 0.000 2.268 14 L HA 0.429 4.764 4.340 -0.008 0.000 0.289 14 L C -0.796 176.170 176.870 0.159 0.000 1.064 14 L CA 0.107 55.045 54.840 0.163 0.000 0.824 14 L CB 0.313 42.454 42.059 0.137 0.000 1.202 14 L HN 0.552 nan 8.230 nan 0.000 0.433 15 I N 3.917 124.591 120.570 0.173 0.000 2.406 15 I HA 0.451 4.616 4.170 -0.008 0.000 0.290 15 I C -0.043 176.197 176.117 0.204 0.000 0.999 15 I CA -0.499 60.880 61.300 0.132 0.000 1.124 15 I CB 1.807 39.879 38.000 0.121 0.000 1.289 15 I HN 0.572 nan 8.210 nan 0.000 0.441 16 R N 3.781 124.309 120.500 0.047 0.000 2.778 16 R HA 0.453 4.788 4.340 -0.008 0.000 0.277 16 R C -0.605 175.734 176.300 0.066 0.000 0.977 16 R CA -0.908 55.185 56.100 -0.011 0.000 0.950 16 R CB 1.781 31.796 30.300 -0.475 0.000 1.165 16 R HN 0.668 nan 8.270 nan 0.000 0.474 17 N N 0.065 118.704 118.700 -0.101 0.000 2.538 17 N HA 0.041 4.776 4.740 -0.008 0.000 0.292 17 N C 0.239 175.700 175.510 -0.082 0.000 1.262 17 N CA -0.468 52.355 53.050 -0.379 0.000 0.976 17 N CB 0.388 38.294 38.487 -0.969 0.000 1.161 17 N HN 0.357 nan 8.380 nan 0.000 0.598 18 E N -0.453 119.657 120.200 -0.151 0.000 2.472 18 E HA -0.042 4.303 4.350 -0.008 0.000 0.200 18 E C 0.357 176.906 176.600 -0.084 0.000 1.046 18 E CA 0.689 57.034 56.400 -0.092 0.000 0.871 18 E CB -0.173 29.458 29.700 -0.114 0.000 0.806 18 E HN 0.609 nan 8.360 nan 0.000 0.533 19 K N -0.698 119.651 120.400 -0.086 0.000 2.374 19 K HA 0.151 4.466 4.320 -0.008 0.000 0.196 19 K C 0.971 177.562 176.600 -0.015 0.000 1.023 19 K CA 0.501 56.756 56.287 -0.054 0.000 1.103 19 K CB 0.756 33.219 32.500 -0.062 0.000 0.848 19 K HN 0.129 nan 8.250 nan 0.000 0.528 20 G N 2.329 111.141 108.800 0.018 0.000 2.148 20 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.254 20 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.254 20 G C -0.392 174.411 174.900 -0.161 0.000 0.981 20 G CA 0.049 45.161 45.100 0.020 0.000 0.670 20 G HN 0.388 nan 8.290 nan 0.000 0.528 21 E N -0.663 119.499 120.200 -0.065 0.000 2.331 21 E HA 0.545 4.890 4.350 -0.008 0.000 0.272 21 E C -0.117 176.532 176.600 0.081 0.000 1.036 21 E CA -0.558 55.863 56.400 0.034 0.000 0.864 21 E CB 0.571 30.367 29.700 0.161 0.000 1.035 21 E HN 0.227 nan 8.360 nan 0.000 0.408 22 F N 1.653 121.727 119.950 0.206 0.000 2.385 22 F HA 0.190 4.713 4.527 -0.007 0.000 0.336 22 F C 0.190 176.027 175.800 0.061 0.000 1.100 22 F CA -0.964 57.135 58.000 0.166 0.000 1.116 22 F CB 0.570 39.608 39.000 0.064 0.000 1.166 22 F HN 0.267 nan 8.300 nan 0.000 0.511 23 L N 4.980 126.234 121.223 0.052 0.000 2.369 23 L HA 0.380 4.715 4.340 -0.008 0.000 0.279 23 L C -0.944 175.797 176.870 -0.215 0.000 1.108 23 L CA 0.163 54.721 54.840 -0.471 0.000 0.852 23 L CB -0.305 41.263 42.059 -0.818 0.000 1.169 23 L HN 0.424 nan 8.230 nan 0.000 0.452 24 L N 6.067 127.182 121.223 -0.179 0.000 2.333 24 L HA 0.602 4.937 4.340 -0.008 0.000 0.269 24 L C -0.773 176.182 176.870 0.141 0.000 1.010 24 L CA -0.853 53.974 54.840 -0.021 0.000 0.818 24 L CB 1.808 43.861 42.059 -0.009 0.000 1.306 24 L HN 0.496 nan 8.230 nan 0.000 0.430 25 L N 1.811 123.102 121.223 0.114 0.000 2.381 25 L HA 0.589 4.924 4.340 -0.008 0.000 0.268 25 L C -0.449 176.350 176.870 -0.117 0.000 0.997 25 L CA -0.618 54.183 54.840 -0.066 0.000 0.818 25 L CB 2.414 44.118 42.059 -0.592 0.000 1.310 25 L HN 0.548 nan 8.230 nan 0.000 0.416 26 R N 2.181 122.377 120.500 -0.506 0.000 2.265 26 R HA 0.432 4.767 4.340 -0.008 0.000 0.319 26 R C -0.424 175.733 176.300 -0.238 0.000 1.006 26 R CA -0.577 55.043 56.100 -0.801 0.000 0.880 26 R CB 0.943 30.346 30.300 -1.495 0.000 1.077 26 R HN 0.578 nan 8.270 nan 0.000 0.454 27 R N 1.575 121.988 120.500 -0.145 0.000 2.641 27 R HA 0.081 4.416 4.340 -0.008 0.000 0.269 27 R C 0.211 176.404 176.300 -0.178 0.000 1.074 27 R CA -0.037 55.978 56.100 -0.141 0.000 1.133 27 R CB 0.760 31.000 30.300 -0.100 0.000 1.029 27 R HN 0.743 nan 8.270 nan 0.000 0.488 28 S N 1.064 116.647 115.700 -0.194 0.000 2.593 28 S HA 0.035 4.500 4.470 -0.008 0.000 0.269 28 S C 0.809 175.359 174.600 -0.084 0.000 1.334 28 S CA -0.775 57.353 58.200 -0.120 0.000 1.015 28 S CB 1.133 64.278 63.200 -0.091 0.000 0.912 28 S HN 0.548 nan 8.310 nan 0.000 0.541 29 E N 1.784 121.949 120.200 -0.058 0.000 2.268 29 E HA -0.116 4.229 4.350 -0.008 0.000 0.195 29 E C 1.034 177.620 176.600 -0.023 0.000 0.995 29 E CA 1.030 57.406 56.400 -0.040 0.000 0.836 29 E CB -0.611 29.070 29.700 -0.032 0.000 0.763 29 E HN 0.814 nan 8.360 nan 0.000 0.491 30 N N 0.431 119.122 118.700 -0.015 0.000 2.461 30 N HA -0.009 4.726 4.740 -0.008 0.000 0.188 30 N C -0.056 175.459 175.510 0.007 0.000 1.134 30 N CA -0.117 52.934 53.050 0.002 0.000 0.878 30 N CB 0.325 38.822 38.487 0.017 0.000 0.972 30 N HN -0.136 nan 8.380 nan 0.000 0.456 31 S N 0.635 116.329 115.700 -0.010 0.000 2.564 31 S HA 0.063 4.528 4.470 -0.008 0.000 0.278 31 S C 1.237 175.841 174.600 0.007 0.000 1.333 31 S CA -0.504 57.691 58.200 -0.008 0.000 1.048 31 S CB 1.802 64.978 63.200 -0.039 0.000 0.900 31 S HN 0.305 nan 8.310 nan 0.000 0.505 32 R N 1.263 121.774 120.500 0.018 0.000 2.148 32 R HA -0.064 4.271 4.340 -0.008 0.000 0.223 32 R C 0.614 176.932 176.300 0.029 0.000 1.088 32 R CA 1.204 57.317 56.100 0.022 0.000 0.985 32 R CB -0.106 30.209 30.300 0.024 0.000 0.880 32 R HN 0.789 nan 8.270 nan 0.000 0.451 33 T N -2.802 111.777 114.554 0.041 0.000 2.841 33 T HA 0.272 4.617 4.350 -0.008 0.000 0.283 33 T C -0.272 174.466 174.700 0.064 0.000 1.000 33 T CA -0.643 61.496 62.100 0.064 0.000 0.977 33 T CB 1.494 70.422 68.868 0.100 0.000 0.979 33 T HN 0.372 nan 8.240 nan 0.000 0.446 34 N N 0.475 119.214 118.700 0.066 0.000 2.716 34 N HA -0.156 4.579 4.740 -0.008 0.000 0.250 34 N C 0.225 175.747 175.510 0.021 0.000 1.033 34 N CA 0.338 53.422 53.050 0.058 0.000 0.727 34 N CB -1.076 37.469 38.487 0.097 0.000 0.950 34 N HN 1.130 nan 8.380 nan 0.000 0.541 35 A N 0.049 122.872 122.820 0.005 0.000 2.546 35 A HA 0.440 4.755 4.320 -0.008 0.000 0.243 35 A C 1.751 179.309 177.584 -0.043 0.000 1.063 35 A CA 0.870 52.893 52.037 -0.024 0.000 0.757 35 A CB -0.123 18.867 19.000 -0.017 0.000 0.991 35 A HN 1.089 nan 8.150 nan 0.000 0.503 36 G N 1.763 110.514 108.800 -0.082 0.000 2.179 36 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.260 36 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.260 36 G C 0.334 175.137 174.900 -0.161 0.000 0.977 36 G CA 0.833 45.863 45.100 -0.117 0.000 0.641 36 G HN 0.842 nan 8.290 nan 0.000 0.533 37 K N -0.630 119.703 120.400 -0.112 0.000 2.087 37 K HA 0.430 4.745 4.320 -0.008 0.000 0.255 37 K C -0.020 176.496 176.600 -0.140 0.000 0.988 37 K CA -0.831 55.410 56.287 -0.077 0.000 0.915 37 K CB 0.921 33.433 32.500 0.021 0.000 1.043 37 K HN 0.171 nan 8.250 nan 0.000 0.457 38 W N 1.211 122.512 121.300 0.002 0.000 2.158 38 W HA 0.068 4.724 4.660 -0.006 0.000 0.339 38 W C 0.528 177.039 176.519 -0.013 0.000 1.294 38 W CA 0.587 57.919 57.345 -0.021 0.000 1.231 38 W CB 0.487 29.907 29.460 -0.067 0.000 1.143 38 W HN 0.475 nan 8.180 nan 0.000 0.571 39 D N 0.375 120.881 120.400 0.178 0.000 2.599 39 D HA 0.415 5.051 4.640 -0.008 0.000 0.252 39 D C -1.305 174.872 176.300 -0.204 0.000 1.232 39 D CA -0.674 53.336 54.000 0.016 0.000 0.819 39 D CB 1.449 42.374 40.800 0.209 0.000 1.401 39 D HN 0.152 nan 8.370 nan 0.000 0.429 40 L N 1.381 122.320 121.223 -0.473 0.000 2.399 40 L HA 0.480 4.815 4.340 -0.008 0.000 0.265 40 L C -1.919 174.976 176.870 0.042 0.000 1.089 40 L CA -1.766 52.912 54.840 -0.271 0.000 0.802 40 L CB 1.167 42.977 42.059 -0.415 0.000 1.180 40 L HN 0.220 nan 8.230 nan 0.000 0.454 41 P HA 0.250 nan 4.420 nan 0.000 0.268 41 P C -0.113 177.275 177.300 0.146 0.000 1.204 41 P CA 0.241 63.349 63.100 0.014 0.000 0.768 41 P CB 0.820 32.486 31.700 -0.057 0.000 0.842 42 G N 0.510 109.357 108.800 0.077 0.000 2.350 42 G HA2 0.509 4.464 3.960 -0.008 0.000 0.282 42 G HA3 0.509 4.464 3.960 -0.008 0.000 0.282 42 G C -0.759 174.032 174.900 -0.182 0.000 1.314 42 G CA 0.168 45.192 45.100 -0.127 0.000 0.915 42 G HN 0.838 nan 8.290 nan 0.000 0.499 43 G N -1.299 107.261 108.800 -0.400 0.000 2.351 43 G HA2 0.530 4.485 3.960 -0.008 0.000 0.279 43 G HA3 0.530 4.485 3.960 -0.008 0.000 0.279 43 G C -1.217 173.576 174.900 -0.177 0.000 1.297 43 G CA -0.236 44.744 45.100 -0.200 0.000 0.886 43 G HN 0.799 nan 8.290 nan 0.000 0.493 44 K N -0.106 120.250 120.400 -0.073 0.000 2.326 44 K HA 0.507 4.822 4.320 -0.008 0.000 0.275 44 K C 0.072 176.645 176.600 -0.046 0.000 1.018 44 K CA -0.427 55.830 56.287 -0.051 0.000 0.962 44 K CB 1.806 34.296 32.500 -0.017 0.000 0.953 44 K HN 0.285 nan 8.250 nan 0.000 0.475 45 V N 3.092 122.983 119.914 -0.038 0.000 2.583 45 V HA 0.018 4.133 4.120 -0.008 0.000 0.287 45 V C 0.426 176.512 176.094 -0.014 0.000 1.051 45 V CA -0.489 61.795 62.300 -0.026 0.000 1.010 45 V CB 0.841 32.656 31.823 -0.014 0.000 0.988 45 V HN 0.744 nan 8.190 nan 0.000 0.478 46 N N 4.224 122.917 118.700 -0.011 0.000 2.467 46 N HA 0.289 5.024 4.740 -0.008 0.000 0.262 46 N C -2.592 172.915 175.510 -0.004 0.000 1.234 46 N CA -1.212 51.834 53.050 -0.005 0.000 0.952 46 N CB 0.577 39.062 38.487 -0.003 0.000 1.158 46 N HN 0.472 nan 8.380 nan 0.000 0.463 47 P HA -0.036 nan 4.420 nan 0.000 0.261 47 P C -0.794 176.505 177.300 -0.003 0.000 1.183 47 P CA 0.751 63.850 63.100 -0.002 0.000 0.761 47 P CB 0.276 31.976 31.700 -0.000 0.000 0.785 48 D N -0.767 119.631 120.400 -0.003 0.000 3.006 48 D HA -0.143 4.492 4.640 -0.008 0.000 0.205 48 D C 0.271 176.567 176.300 -0.006 0.000 1.075 48 D CA 1.026 55.024 54.000 -0.004 0.000 1.000 48 D CB -0.978 39.820 40.800 -0.004 0.000 1.097 48 D HN 0.669 nan 8.370 nan 0.000 0.426 49 E N 1.138 121.333 120.200 -0.008 0.000 2.212 49 E HA 0.495 4.841 4.350 -0.008 0.000 0.270 49 E C 0.122 176.715 176.600 -0.011 0.000 0.956 49 E CA -0.601 55.791 56.400 -0.013 0.000 0.825 49 E CB 1.782 31.470 29.700 -0.019 0.000 1.167 49 E HN 0.032 nan 8.360 nan 0.000 0.400 50 S N 2.576 118.266 115.700 -0.016 0.000 2.593 50 S HA 0.081 4.546 4.470 -0.008 0.000 0.269 50 S C 1.380 175.968 174.600 -0.020 0.000 1.334 50 S CA -0.653 57.541 58.200 -0.009 0.000 1.015 50 S CB 0.542 63.733 63.200 -0.013 0.000 0.912 50 S HN 0.656 nan 8.310 nan 0.000 0.541 51 L N 1.168 122.400 121.223 0.015 0.000 2.042 51 L HA -0.129 4.206 4.340 -0.008 0.000 0.210 51 L C 2.764 179.518 176.870 -0.194 0.000 1.076 51 L CA 1.543 56.396 54.840 0.022 0.000 0.749 51 L CB -0.632 41.576 42.059 0.248 0.000 0.893 51 L HN 0.768 nan 8.230 nan 0.000 0.432 52 K N 0.033 120.276 120.400 -0.262 0.000 2.097 52 K HA -0.175 4.140 4.320 -0.008 0.000 0.205 52 K C 2.006 178.446 176.600 -0.266 0.000 1.050 52 K CA 1.277 57.298 56.287 -0.443 0.000 0.938 52 K CB -0.054 32.277 32.500 -0.282 0.000 0.718 52 K HN 0.385 nan 8.250 nan 0.000 0.442 53 E N -0.147 119.962 120.200 -0.151 0.000 2.051 53 E HA -0.148 4.197 4.350 -0.008 0.000 0.192 53 E C 2.129 178.671 176.600 -0.095 0.000 0.991 53 E CA 1.124 57.464 56.400 -0.100 0.000 0.799 53 E CB -0.163 29.499 29.700 -0.063 0.000 0.748 53 E HN 0.421 nan 8.360 nan 0.000 0.449 54 G N 0.725 109.466 108.800 -0.097 0.000 2.421 54 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.216 54 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.216 54 G C 1.698 176.539 174.900 -0.098 0.000 1.171 54 G CA 0.751 45.804 45.100 -0.078 0.000 0.775 54 G HN 0.243 nan 8.290 nan 0.000 0.543 55 V N 1.139 120.949 119.914 -0.173 0.000 2.427 55 V HA 0.052 4.167 4.120 -0.008 0.000 0.248 55 V C 3.165 179.198 176.094 -0.102 0.000 1.051 55 V CA 2.273 64.475 62.300 -0.163 0.000 1.048 55 V CB -0.469 31.191 31.823 -0.271 0.000 0.666 55 V HN 0.436 nan 8.190 nan 0.000 0.456 56 A N 0.138 122.892 122.820 -0.111 0.000 1.902 56 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 56 A C 2.388 179.995 177.584 0.038 0.000 1.181 56 A CA 2.005 54.021 52.037 -0.035 0.000 0.623 56 A CB -0.679 18.289 19.000 -0.054 0.000 0.818 56 A HN 0.585 nan 8.150 nan 0.000 0.443 57 R N -0.377 120.133 120.500 0.018 0.000 2.073 57 R HA -0.157 4.178 4.340 -0.008 0.000 0.234 57 R C 1.961 178.321 176.300 0.101 0.000 1.134 57 R CA 1.729 57.871 56.100 0.070 0.000 0.952 57 R CB -0.266 30.050 30.300 0.026 0.000 0.850 57 R HN 0.502 nan 8.270 nan 0.000 0.433 58 E N 0.145 120.365 120.200 0.034 0.000 2.077 58 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 58 E C 2.122 178.733 176.600 0.018 0.000 0.989 58 E CA 1.272 57.681 56.400 0.016 0.000 0.800 58 E CB -0.147 29.534 29.700 -0.033 0.000 0.746 58 E HN 0.229 nan 8.360 nan 0.000 0.452 59 V N 0.287 120.216 119.914 0.024 0.000 2.343 59 V HA -0.228 3.887 4.120 -0.008 0.000 0.247 59 V C 2.019 178.126 176.094 0.022 0.000 1.051 59 V CA 1.825 64.132 62.300 0.011 0.000 1.036 59 V CB -0.586 31.252 31.823 0.024 0.000 0.654 59 V HN 0.349 nan 8.190 nan 0.000 0.451 60 W N 1.156 122.434 121.300 -0.037 0.000 2.355 60 W HA -0.161 4.493 4.660 -0.008 0.000 0.309 60 W C 2.494 178.999 176.519 -0.023 0.000 1.206 60 W CA 1.999 59.328 57.345 -0.027 0.000 1.284 60 W CB -0.147 29.300 29.460 -0.021 0.000 1.145 60 W HN 0.267 nan 8.180 nan 0.000 0.502 61 E N -0.466 119.758 120.200 0.041 0.000 2.153 61 E HA -0.222 4.123 4.350 -0.008 0.000 0.194 61 E C 1.798 178.257 176.600 -0.234 0.000 0.988 61 E CA 1.543 57.880 56.400 -0.105 0.000 0.811 61 E CB -0.201 29.546 29.700 0.077 0.000 0.746 61 E HN 0.517 nan 8.360 nan 0.000 0.466 62 E N -0.656 119.438 120.200 -0.178 0.000 2.340 62 E HA -0.038 4.307 4.350 -0.008 0.000 0.194 62 E C 1.667 178.128 176.600 -0.231 0.000 0.996 62 E CA 1.295 57.605 56.400 -0.149 0.000 0.869 62 E CB 0.517 30.172 29.700 -0.074 0.000 0.835 62 E HN 0.233 nan 8.360 nan 0.000 0.493 63 T N -4.809 109.565 114.554 -0.299 0.000 3.009 63 T HA 0.293 4.638 4.350 -0.008 0.000 0.267 63 T C 1.508 175.996 174.700 -0.354 0.000 0.942 63 T CA 0.438 62.352 62.100 -0.309 0.000 0.883 63 T CB 0.980 69.695 68.868 -0.256 0.000 1.192 63 T HN 0.184 nan 8.240 nan 0.000 0.524 64 G N 1.928 110.384 108.800 -0.572 0.000 2.179 64 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.260 64 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.260 64 G C 0.045 174.828 174.900 -0.196 0.000 0.977 64 G CA 0.219 44.928 45.100 -0.652 0.000 0.641 64 G HN 0.703 nan 8.290 nan 0.000 0.533 65 I N 1.992 122.517 120.570 -0.076 0.000 2.416 65 I HA 0.268 4.433 4.170 -0.008 0.000 0.288 65 I C 0.497 176.781 176.117 0.278 0.000 1.051 65 I CA 0.064 61.427 61.300 0.104 0.000 1.375 65 I CB 1.180 39.214 38.000 0.056 0.000 1.407 65 I HN -0.021 nan 8.210 nan 0.000 0.516 66 T N 8.429 123.145 114.554 0.270 0.000 2.733 66 T HA 0.560 4.905 4.350 -0.008 0.000 0.294 66 T C -0.204 174.564 174.700 0.114 0.000 0.956 66 T CA -0.488 61.734 62.100 0.203 0.000 0.987 66 T CB 0.469 69.407 68.868 0.117 0.000 0.920 66 T HN 0.533 nan 8.240 nan 0.000 0.470 67 M N 2.364 122.016 119.600 0.087 0.000 2.518 67 M HA 0.783 5.258 4.480 -0.008 0.000 0.300 67 M C -1.152 175.163 176.300 0.026 0.000 1.175 67 M CA -1.167 54.168 55.300 0.059 0.000 0.890 67 M CB 2.018 34.656 32.600 0.064 0.000 1.710 67 M HN 0.222 nan 8.290 nan 0.000 0.453 68 V N 3.532 123.460 119.914 0.025 0.000 2.350 68 V HA 0.613 4.728 4.120 -0.008 0.000 0.276 68 V C -2.360 173.742 176.094 0.013 0.000 1.028 68 V CA -1.735 60.569 62.300 0.007 0.000 0.860 68 V CB 1.003 32.834 31.823 0.014 0.000 0.990 68 V HN 0.878 nan 8.190 nan 0.000 0.453 69 P HA 0.303 nan 4.420 nan 0.000 0.268 69 P C 0.341 177.685 177.300 0.074 0.000 1.204 69 P CA 0.307 63.392 63.100 -0.024 0.000 0.768 69 P CB 0.912 32.462 31.700 -0.251 0.000 0.842 70 G N 2.038 110.933 108.800 0.158 0.000 2.829 70 G HA2 0.152 4.107 3.960 -0.008 0.000 0.173 70 G HA3 0.152 4.107 3.960 -0.008 0.000 0.173 70 G C -0.406 174.649 174.900 0.259 0.000 1.476 70 G CA -0.443 44.763 45.100 0.177 0.000 1.072 70 G HN 0.392 nan 8.290 nan 0.000 0.577 71 D N -0.247 120.279 120.400 0.210 0.000 2.360 71 D HA 0.177 4.813 4.640 -0.008 0.000 0.242 71 D C 0.358 176.752 176.300 0.157 0.000 1.184 71 D CA 0.109 54.221 54.000 0.185 0.000 0.930 71 D CB 1.422 42.302 40.800 0.133 0.000 1.161 71 D HN 0.077 nan 8.370 nan 0.000 0.447 72 I N 1.041 121.614 120.570 0.005 0.000 2.618 72 I HA 0.006 4.171 4.170 -0.008 0.000 0.284 72 I C 1.338 177.441 176.117 -0.024 0.000 1.146 72 I CA 0.048 61.207 61.300 -0.235 0.000 1.425 72 I CB 1.043 38.858 38.000 -0.308 0.000 1.383 72 I HN 0.412 nan 8.210 nan 0.000 0.562 73 A N 4.655 127.482 122.820 0.012 0.000 2.044 73 A HA 0.584 4.899 4.320 -0.008 0.000 0.213 73 A C 1.021 178.796 177.584 0.318 0.000 1.169 73 A CA 0.882 53.064 52.037 0.241 0.000 0.724 73 A CB -0.064 19.055 19.000 0.199 0.000 0.840 73 A HN 0.957 nan 8.150 nan 0.000 0.463 74 G N -1.536 107.388 108.800 0.206 0.000 2.351 74 G HA2 0.402 4.357 3.960 -0.008 0.000 0.279 74 G HA3 0.402 4.357 3.960 -0.008 0.000 0.279 74 G C -1.769 173.230 174.900 0.163 0.000 1.297 74 G CA 0.077 45.348 45.100 0.285 0.000 0.886 74 G HN 0.520 nan 8.290 nan 0.000 0.493 75 Q N -0.250 119.684 119.800 0.224 0.000 2.372 75 Q HA 0.689 5.024 4.340 -0.008 0.000 0.273 75 Q C -2.023 174.080 176.000 0.170 0.000 1.078 75 Q CA -0.910 54.960 55.803 0.113 0.000 0.806 75 Q CB 2.283 31.067 28.738 0.077 0.000 1.332 75 Q HN 1.402 nan 8.270 nan 0.000 0.435 76 V N 4.113 124.087 119.914 0.100 0.000 2.686 76 V HA 0.604 4.720 4.120 -0.008 0.000 0.306 76 V C -1.659 174.503 176.094 0.113 0.000 1.065 76 V CA -0.576 61.809 62.300 0.141 0.000 0.894 76 V CB 2.153 34.043 31.823 0.111 0.000 1.004 76 V HN 0.878 nan 8.190 nan 0.000 0.424 77 N N 6.257 125.016 118.700 0.098 0.000 2.269 77 N HA 0.775 5.510 4.740 -0.008 0.000 0.304 77 N C -1.115 174.404 175.510 0.016 0.000 1.072 77 N CA -0.139 52.902 53.050 -0.014 0.000 0.802 77 N CB 2.027 40.519 38.487 0.008 0.000 1.348 77 N HN 0.716 nan 8.380 nan 0.000 0.484 78 F N -2.001 117.783 119.950 -0.276 0.000 2.703 78 F HA 0.461 4.983 4.527 -0.008 0.000 0.308 78 F C -0.560 175.083 175.800 -0.261 0.000 1.126 78 F CA -1.161 56.615 58.000 -0.373 0.000 0.959 78 F CB 1.419 39.856 39.000 -0.938 0.000 1.297 78 F HN 0.252 nan 8.300 nan 0.000 0.441 79 E N 2.899 123.088 120.200 -0.018 0.000 2.216 79 E HA 0.673 5.018 4.350 -0.008 0.000 0.279 79 E C -1.528 175.086 176.600 0.025 0.000 0.997 79 E CA -0.590 55.767 56.400 -0.070 0.000 0.817 79 E CB 1.364 31.034 29.700 -0.051 0.000 1.096 79 E HN 0.759 nan 8.360 nan 0.000 0.393 80 L N 2.351 123.559 121.223 -0.025 0.000 2.271 80 L HA 0.297 4.633 4.340 -0.008 0.000 0.265 80 L C 1.547 178.410 176.870 -0.012 0.000 1.013 80 L CA -0.719 54.140 54.840 0.031 0.000 0.820 80 L CB 1.469 43.559 42.059 0.052 0.000 1.352 80 L HN 0.640 nan 8.230 nan 0.000 0.443 81 T N -0.831 113.726 114.554 0.005 0.000 2.788 81 T HA -0.160 4.185 4.350 -0.008 0.000 0.268 81 T C 1.239 175.921 174.700 -0.030 0.000 1.044 81 T CA 2.058 64.152 62.100 -0.010 0.000 1.139 81 T CB 0.029 68.898 68.868 0.002 0.000 0.867 81 T HN 0.734 nan 8.240 nan 0.000 0.454 82 E N 0.330 120.511 120.200 -0.031 0.000 2.476 82 E HA 0.123 4.468 4.350 -0.008 0.000 0.199 82 E C 0.373 176.931 176.600 -0.071 0.000 1.021 82 E CA -0.300 56.075 56.400 -0.042 0.000 0.907 82 E CB 0.229 29.914 29.700 -0.025 0.000 0.974 82 E HN 0.576 nan 8.360 nan 0.000 0.489 83 K N 0.290 120.631 120.400 -0.098 0.000 2.597 83 K HA 0.410 4.725 4.320 -0.008 0.000 0.282 83 K C -1.452 175.014 176.600 -0.225 0.000 0.975 83 K CA -0.979 55.215 56.287 -0.155 0.000 0.867 83 K CB 1.448 33.878 32.500 -0.117 0.000 1.465 83 K HN -0.203 nan 8.250 nan 0.000 0.417 84 K N 1.311 121.504 120.400 -0.345 0.000 2.159 84 K HA 0.449 4.764 4.320 -0.008 0.000 0.266 84 K C -0.827 175.575 176.600 -0.330 0.000 0.975 84 K CA -1.008 55.036 56.287 -0.404 0.000 0.865 84 K CB 2.119 34.225 32.500 -0.657 0.000 1.087 84 K HN 0.317 nan 8.250 nan 0.000 0.446 85 V N 4.628 124.234 119.914 -0.513 0.000 2.398 85 V HA 0.374 4.489 4.120 -0.008 0.000 0.286 85 V C -0.182 175.666 176.094 -0.410 0.000 1.026 85 V CA -0.793 61.161 62.300 -0.576 0.000 0.868 85 V CB 1.259 32.378 31.823 -1.174 0.000 0.982 85 V HN 0.624 nan 8.190 nan 0.000 0.443 86 I N 4.412 124.885 120.570 -0.162 0.000 2.328 86 I HA 0.688 4.853 4.170 -0.008 0.000 0.287 86 I C 0.293 176.384 176.117 -0.044 0.000 1.012 86 I CA -0.202 61.050 61.300 -0.081 0.000 1.195 86 I CB 1.486 39.464 38.000 -0.037 0.000 1.350 86 I HN 0.688 nan 8.210 nan 0.000 0.464 87 A N 7.781 130.610 122.820 0.015 0.000 2.343 87 A HA 0.801 5.116 4.320 -0.008 0.000 0.316 87 A C -0.710 176.937 177.584 0.105 0.000 1.104 87 A CA -0.531 51.589 52.037 0.137 0.000 0.768 87 A CB 1.015 20.265 19.000 0.417 0.000 1.213 87 A HN 0.498 nan 8.150 nan 0.000 0.456 88 I N 2.975 123.595 120.570 0.085 0.000 2.336 88 I HA 0.340 4.506 4.170 -0.008 0.000 0.292 88 I C -0.178 175.925 176.117 -0.024 0.000 0.991 88 I CA -0.680 60.607 61.300 -0.022 0.000 1.227 88 I CB 1.063 39.031 38.000 -0.054 0.000 1.366 88 I HN 0.273 nan 8.210 nan 0.000 0.466 89 V N 7.115 126.932 119.914 -0.162 0.000 2.394 89 V HA 0.416 4.531 4.120 -0.008 0.000 0.282 89 V C -0.208 175.750 176.094 -0.227 0.000 1.031 89 V CA -0.491 61.716 62.300 -0.154 0.000 0.881 89 V CB 1.200 32.740 31.823 -0.471 0.000 0.982 89 V HN 0.370 nan 8.190 nan 0.000 0.451 90 F N 1.841 121.795 119.950 0.007 0.000 2.458 90 F HA 0.417 4.939 4.527 -0.009 0.000 0.330 90 F C 0.545 176.366 175.800 0.036 0.000 1.082 90 F CA -0.616 57.407 58.000 0.037 0.000 0.995 90 F CB 1.293 40.313 39.000 0.033 0.000 1.170 90 F HN 0.395 nan 8.300 nan 0.000 0.478 91 D N 1.262 121.812 120.400 0.250 0.000 2.317 91 D HA 0.196 4.831 4.640 -0.008 0.000 0.252 91 D C 0.623 177.023 176.300 0.168 0.000 1.174 91 D CA 0.159 54.268 54.000 0.181 0.000 0.866 91 D CB 1.706 42.626 40.800 0.199 0.000 1.127 91 D HN 0.781 nan 8.370 nan 0.000 0.467 92 G N 2.248 111.116 108.800 0.112 0.000 3.337 92 G HA2 0.419 4.374 3.960 -0.008 0.000 0.246 92 G HA3 0.419 4.374 3.960 -0.008 0.000 0.246 92 G C 0.898 175.824 174.900 0.043 0.000 1.131 92 G CA 0.385 45.535 45.100 0.084 0.000 0.773 92 G HN 0.866 nan 8.290 nan 0.000 0.544 93 G N 0.005 108.798 108.800 -0.012 0.000 2.552 93 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.265 93 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.265 93 G C -0.433 174.298 174.900 -0.283 0.000 1.234 93 G CA -0.018 45.031 45.100 -0.085 0.000 0.944 93 G HN 0.445 nan 8.290 nan 0.000 0.568 94 Y N -1.450 118.888 120.300 0.063 0.000 2.393 94 Y HA 0.673 5.219 4.550 -0.007 0.000 0.341 94 Y C 0.521 176.438 175.900 0.028 0.000 0.988 94 Y CA -0.642 57.475 58.100 0.030 0.000 1.078 94 Y CB 2.287 40.744 38.460 -0.005 0.000 1.203 94 Y HN 0.560 nan 8.280 nan 0.000 0.453 95 V N 3.349 123.346 119.914 0.139 0.000 3.007 95 V HA 0.618 4.733 4.120 -0.008 0.000 0.311 95 V C -1.446 174.645 176.094 -0.005 0.000 1.120 95 V CA -0.876 61.478 62.300 0.090 0.000 0.980 95 V CB 2.535 34.441 31.823 0.139 0.000 1.033 95 V HN 0.488 nan 8.190 nan 0.000 0.429 96 V N 4.878 124.793 119.914 0.000 0.000 2.304 96 V HA 0.882 4.997 4.120 -0.008 0.000 0.278 96 V C 0.103 176.205 176.094 0.013 0.000 1.018 96 V CA 0.048 62.324 62.300 -0.040 0.000 0.814 96 V CB 0.776 32.579 31.823 -0.033 0.000 1.021 96 V HN 1.066 nan 8.190 nan 0.000 0.440 97 A N 3.385 126.228 122.820 0.038 0.000 2.549 97 A HA 0.737 5.052 4.320 -0.008 0.000 0.297 97 A C -1.201 176.448 177.584 0.108 0.000 1.061 97 A CA -0.724 51.364 52.037 0.085 0.000 0.690 97 A CB 1.480 20.552 19.000 0.120 0.000 1.287 97 A HN 0.592 nan 8.150 nan 0.000 0.402 98 D N 2.049 122.490 120.400 0.068 0.000 2.380 98 D HA 0.330 4.966 4.640 -0.008 0.000 0.230 98 D C 0.111 176.389 176.300 -0.038 0.000 1.154 98 D CA 0.107 54.143 54.000 0.060 0.000 0.859 98 D CB 1.537 42.372 40.800 0.058 0.000 1.045 98 D HN 0.227 nan 8.370 nan 0.000 0.495 99 V N 3.515 123.319 119.914 -0.184 0.000 2.673 99 V HA -0.044 4.071 4.120 -0.008 0.000 0.303 99 V C 0.748 176.643 176.094 -0.332 0.000 1.046 99 V CA 0.364 62.403 62.300 -0.435 0.000 1.126 99 V CB 0.293 31.470 31.823 -1.078 0.000 0.934 99 V HN 0.299 nan 8.190 nan 0.000 0.487 100 K N 5.971 126.218 120.400 -0.255 0.000 2.559 100 K HA 0.527 4.842 4.320 -0.008 0.000 0.249 100 K C -0.948 175.540 176.600 -0.187 0.000 0.958 100 K CA -0.504 55.681 56.287 -0.169 0.000 0.901 100 K CB 1.575 33.983 32.500 -0.154 0.000 1.124 100 K HN 0.491 nan 8.250 nan 0.000 0.437 101 L N 1.512 122.669 121.223 -0.110 0.000 2.456 101 L HA 0.312 4.647 4.340 -0.008 0.000 0.257 101 L C 0.978 177.807 176.870 -0.068 0.000 1.162 101 L CA -0.256 54.535 54.840 -0.083 0.000 0.808 101 L CB 1.143 43.204 42.059 0.003 0.000 1.136 101 L HN 0.675 nan 8.230 nan 0.000 0.466 102 S N -0.537 115.124 115.700 -0.065 0.000 2.768 102 S HA 0.229 4.694 4.470 -0.008 0.000 0.300 102 S C 0.791 175.367 174.600 -0.040 0.000 1.122 102 S CA -0.496 57.671 58.200 -0.056 0.000 0.995 102 S CB 0.533 63.641 63.200 -0.153 0.000 1.195 102 S HN 0.616 nan 8.310 nan 0.000 0.547 103 Y N -0.456 119.826 120.300 -0.031 0.000 2.384 103 Y HA 0.057 4.602 4.550 -0.008 0.000 0.289 103 Y C 1.709 177.559 175.900 -0.083 0.000 1.152 103 Y CA 1.441 59.514 58.100 -0.044 0.000 1.258 103 Y CB -0.925 37.511 38.460 -0.039 0.000 0.979 103 Y HN 0.680 nan 8.280 nan 0.000 0.549 104 E N -0.335 119.458 120.200 -0.678 0.000 2.274 104 E HA -0.041 4.304 4.350 -0.008 0.000 0.194 104 E C -0.287 175.882 176.600 -0.719 0.000 0.996 104 E CA 0.840 56.813 56.400 -0.712 0.000 0.840 104 E CB -0.075 29.133 29.700 -0.820 0.000 0.772 104 E HN 0.686 nan 8.360 nan 0.000 0.491 105 H N -1.966 117.000 119.070 -0.174 0.000 2.851 105 H HA 0.271 4.823 4.556 -0.008 0.000 0.372 105 H C 0.594 175.855 175.328 -0.111 0.000 1.158 105 H CA -0.540 55.421 56.048 -0.144 0.000 1.159 105 H CB 1.602 31.279 29.762 -0.141 0.000 1.757 105 H HN -0.145 nan 8.280 nan 0.000 0.546 106 I N -0.480 120.081 120.570 -0.015 0.000 3.339 106 I HA 0.147 4.312 4.170 -0.008 0.000 0.285 106 I C 0.312 176.408 176.117 -0.035 0.000 1.201 106 I CA 0.385 61.658 61.300 -0.044 0.000 1.434 106 I CB 0.207 38.152 38.000 -0.091 0.000 1.152 106 I HN 0.570 nan 8.210 nan 0.000 0.443 107 E N 1.243 121.397 120.200 -0.076 0.000 2.445 107 E HA 0.450 4.795 4.350 -0.008 0.000 0.279 107 E C -1.594 175.027 176.600 0.035 0.000 1.018 107 E CA -0.886 55.492 56.400 -0.038 0.000 0.816 107 E CB 1.828 31.480 29.700 -0.080 0.000 1.356 107 E HN 0.150 nan 8.360 nan 0.000 0.462 108 Y N -1.362 118.957 120.300 0.031 0.000 2.605 108 Y HA 0.849 5.394 4.550 -0.009 0.000 0.343 108 Y C -0.900 175.087 175.900 0.144 0.000 1.036 108 Y CA -1.013 57.124 58.100 0.061 0.000 1.065 108 Y CB 2.408 40.782 38.460 -0.144 0.000 1.288 108 Y HN 0.558 nan 8.280 nan 0.000 0.481 109 S N 0.952 116.734 115.700 0.136 0.000 2.533 109 S HA 0.508 4.973 4.470 -0.008 0.000 0.271 109 S C -2.374 172.160 174.600 -0.110 0.000 1.143 109 S CA -0.697 57.472 58.200 -0.052 0.000 0.891 109 S CB 0.650 63.729 63.200 -0.202 0.000 1.105 109 S HN 0.667 nan 8.310 nan 0.000 0.468 110 W N 3.311 124.646 121.300 0.059 0.000 2.316 110 W HA 0.615 5.272 4.660 -0.004 0.000 0.308 110 W C -0.644 175.857 176.519 -0.030 0.000 1.106 110 W CA -0.533 56.838 57.345 0.043 0.000 1.262 110 W CB 1.308 30.804 29.460 0.061 0.000 1.233 110 W HN 0.371 nan 8.180 nan 0.000 0.447 111 V N 3.655 123.660 119.914 0.151 0.000 2.531 111 V HA 0.348 4.463 4.120 -0.008 0.000 0.301 111 V C 0.271 176.423 176.094 0.097 0.000 1.034 111 V CA -1.222 61.090 62.300 0.020 0.000 0.865 111 V CB 1.427 33.148 31.823 -0.170 0.000 0.995 111 V HN 0.562 nan 8.190 nan 0.000 0.424 112 S N 4.259 119.994 115.700 0.059 0.000 2.584 112 S HA 0.213 4.678 4.470 -0.008 0.000 0.270 112 S C 1.019 175.666 174.600 0.078 0.000 1.346 112 S CA -0.302 57.955 58.200 0.096 0.000 1.018 112 S CB 0.893 64.121 63.200 0.047 0.000 0.899 112 S HN 0.683 nan 8.310 nan 0.000 0.542 113 L N 1.188 122.517 121.223 0.176 0.000 2.043 113 L HA -0.085 4.250 4.340 -0.008 0.000 0.212 113 L C 2.469 179.331 176.870 -0.013 0.000 1.075 113 L CA 1.975 56.869 54.840 0.090 0.000 0.752 113 L CB -1.185 41.024 42.059 0.251 0.000 0.891 113 L HN 0.793 nan 8.230 nan 0.000 0.432 114 E N -0.099 120.109 120.200 0.013 0.000 2.077 114 E HA -0.192 4.153 4.350 -0.008 0.000 0.193 114 E C 2.169 178.739 176.600 -0.050 0.000 0.989 114 E CA 0.999 57.391 56.400 -0.012 0.000 0.800 114 E CB -0.227 29.473 29.700 0.001 0.000 0.746 114 E HN 0.509 nan 8.360 nan 0.000 0.452 115 K N 0.456 120.816 120.400 -0.065 0.000 2.097 115 K HA -0.036 4.279 4.320 -0.008 0.000 0.205 115 K C 2.357 178.862 176.600 -0.157 0.000 1.050 115 K CA 0.463 56.689 56.287 -0.102 0.000 0.938 115 K CB -0.275 32.163 32.500 -0.104 0.000 0.718 115 K HN 0.191 nan 8.250 nan 0.000 0.442 116 I N 1.200 121.645 120.570 -0.208 0.000 2.179 116 I HA -0.284 3.882 4.170 -0.008 0.000 0.242 116 I C 2.105 178.106 176.117 -0.195 0.000 1.088 116 I CA 1.226 62.343 61.300 -0.305 0.000 1.357 116 I CB -0.221 37.424 38.000 -0.591 0.000 1.051 116 I HN 0.048 nan 8.210 nan 0.000 0.409 117 L N 0.102 121.248 121.223 -0.130 0.000 2.551 117 L HA -0.002 4.333 4.340 -0.008 0.000 0.228 117 L C 1.328 178.166 176.870 -0.053 0.000 1.153 117 L CA 0.437 55.241 54.840 -0.060 0.000 0.851 117 L CB -0.537 41.508 42.059 -0.023 0.000 0.959 117 L HN 0.277 nan 8.230 nan 0.000 0.451 118 G N -1.187 107.570 108.800 -0.072 0.000 4.975 118 G HA2 0.413 4.368 3.960 -0.008 0.000 0.312 118 G HA3 0.413 4.368 3.960 -0.008 0.000 0.312 118 G C 0.020 174.868 174.900 -0.086 0.000 1.425 118 G CA -0.354 44.708 45.100 -0.063 0.000 1.076 118 G HN -0.060 nan 8.290 nan 0.000 0.586 119 M N 0.008 119.547 119.600 -0.101 0.000 2.109 119 M HA 0.445 4.920 4.480 -0.008 0.000 0.187 119 M C 1.618 177.875 176.300 -0.071 0.000 1.503 119 M CA 1.361 56.590 55.300 -0.118 0.000 1.645 119 M CB 0.521 33.019 32.600 -0.170 0.000 0.970 119 M HN 0.429 nan 8.290 nan 0.000 0.772 120 E N -2.909 117.257 120.200 -0.056 0.000 2.001 120 E HA -0.139 4.206 4.350 -0.008 0.000 0.235 120 E C 0.474 177.074 176.600 -0.000 0.000 0.500 120 E CA 0.876 57.260 56.400 -0.026 0.000 1.168 120 E CB -1.533 28.157 29.700 -0.018 0.000 4.322 120 E HN 0.555 nan 8.360 nan 0.000 0.540 121 T N -0.172 114.398 114.554 0.027 0.000 3.022 121 T HA 0.357 4.702 4.350 -0.008 0.000 0.250 121 T C 0.537 175.329 174.700 0.152 0.000 1.060 121 T CA 0.206 62.374 62.100 0.113 0.000 1.013 121 T CB 0.306 69.315 68.868 0.235 0.000 0.982 121 T HN 0.159 nan 8.240 nan 0.000 0.508 122 L N 3.841 125.100 121.223 0.060 0.000 2.369 122 L HA 0.386 4.721 4.340 -0.008 0.000 0.279 122 L C -2.562 174.282 176.870 -0.044 0.000 1.108 122 L CA -2.139 52.727 54.840 0.043 0.000 0.852 122 L CB 0.297 42.332 42.059 -0.040 0.000 1.169 122 L HN -0.119 nan 8.230 nan 0.000 0.452 123 P HA 0.029 nan 4.420 nan 0.000 0.267 123 P C 0.147 177.150 177.300 -0.494 0.000 1.200 123 P CA 0.229 63.080 63.100 -0.415 0.000 0.772 123 P CB 0.732 31.906 31.700 -0.877 0.000 0.855 124 A N 3.180 125.798 122.820 -0.336 0.000 1.948 124 A HA -0.260 4.055 4.320 -0.008 0.000 0.220 124 A C 1.871 179.370 177.584 -0.142 0.000 1.177 124 A CA 2.182 54.122 52.037 -0.160 0.000 0.636 124 A CB -1.922 17.051 19.000 -0.045 0.000 0.815 124 A HN 0.765 nan 8.150 nan 0.000 0.449 125 Y N -3.382 116.835 120.300 -0.139 0.000 2.293 125 Y HA -0.006 4.540 4.550 -0.008 0.000 0.291 125 Y C 1.862 177.706 175.900 -0.093 0.000 1.137 125 Y CA 0.704 58.709 58.100 -0.159 0.000 1.202 125 Y CB -0.923 37.360 38.460 -0.294 0.000 0.990 125 Y HN 0.157 nan 8.280 nan 0.000 0.537 126 F N 1.050 120.817 119.950 -0.305 0.000 2.163 126 F HA 0.021 4.544 4.527 -0.007 0.000 0.297 126 F C 2.759 178.675 175.800 0.193 0.000 1.094 126 F CA 1.126 59.096 58.000 -0.050 0.000 1.290 126 F CB -0.845 38.051 39.000 -0.172 0.000 1.017 126 F HN -0.022 nan 8.300 nan 0.000 0.483 127 R N 0.566 121.210 120.500 0.241 0.000 2.094 127 R HA -0.196 4.139 4.340 -0.008 0.000 0.239 127 R C 1.818 178.236 176.300 0.197 0.000 1.137 127 R CA 2.203 58.415 56.100 0.186 0.000 0.943 127 R CB -0.425 29.906 30.300 0.052 0.000 0.850 127 R HN 0.143 nan 8.270 nan 0.000 0.433 128 D N -0.336 120.155 120.400 0.152 0.000 2.144 128 D HA -0.178 4.457 4.640 -0.008 0.000 0.199 128 D C 1.535 177.918 176.300 0.139 0.000 0.984 128 D CA 0.992 55.068 54.000 0.127 0.000 0.834 128 D CB -0.339 40.529 40.800 0.114 0.000 0.955 128 D HN 0.238 nan 8.370 nan 0.000 0.465 129 F N 0.513 120.510 119.950 0.078 0.000 2.102 129 F HA -0.189 4.333 4.527 -0.009 0.000 0.298 129 F C 1.947 177.719 175.800 -0.047 0.000 1.105 129 F CA 1.248 59.245 58.000 -0.005 0.000 1.239 129 F CB -0.420 38.538 39.000 -0.069 0.000 0.991 129 F HN -0.171 nan 8.300 nan 0.000 0.474 130 F N 0.841 120.765 119.950 -0.042 0.000 2.234 130 F HA -0.107 4.416 4.527 -0.008 0.000 0.299 130 F C 2.451 178.180 175.800 -0.119 0.000 1.087 130 F CA 1.568 59.473 58.000 -0.159 0.000 1.340 130 F CB -0.772 38.171 39.000 -0.095 0.000 1.031 130 F HN 0.056 nan 8.300 nan 0.000 0.500 131 E N 0.654 120.909 120.200 0.092 0.000 2.051 131 E HA -0.173 4.172 4.350 -0.008 0.000 0.192 131 E C 2.292 178.873 176.600 -0.031 0.000 0.991 131 E CA 1.436 57.858 56.400 0.037 0.000 0.799 131 E CB -0.155 29.568 29.700 0.038 0.000 0.748 131 E HN 0.195 nan 8.360 nan 0.000 0.449 132 R N -0.869 119.577 120.500 -0.090 0.000 2.080 132 R HA -0.152 4.183 4.340 -0.008 0.000 0.236 132 R C 2.411 178.608 176.300 -0.172 0.000 1.137 132 R CA 1.574 57.598 56.100 -0.127 0.000 0.943 132 R CB -0.710 29.505 30.300 -0.141 0.000 0.846 132 R HN 0.279 nan 8.270 nan 0.000 0.431 133 F N 2.150 121.794 119.950 -0.510 0.000 2.126 133 F HA -0.255 4.266 4.527 -0.009 0.000 0.299 133 F C 1.953 177.651 175.800 -0.171 0.000 1.096 133 F CA 2.075 59.801 58.000 -0.455 0.000 1.255 133 F CB -0.405 38.141 39.000 -0.756 0.000 0.997 133 F HN 0.009 nan 8.300 nan 0.000 0.479 134 D N -0.322 120.020 120.400 -0.098 0.000 2.144 134 D HA -0.181 4.454 4.640 -0.008 0.000 0.199 134 D C 2.436 178.654 176.300 -0.137 0.000 0.984 134 D CA 1.268 55.211 54.000 -0.095 0.000 0.834 134 D CB -0.242 40.586 40.800 0.046 0.000 0.955 134 D HN 0.244 nan 8.370 nan 0.000 0.465 135 R N 0.028 120.462 120.500 -0.110 0.000 2.075 135 R HA -0.064 4.271 4.340 -0.008 0.000 0.232 135 R C 2.063 178.292 176.300 -0.118 0.000 1.126 135 R CA 1.339 57.385 56.100 -0.089 0.000 0.963 135 R CB -0.015 30.249 30.300 -0.061 0.000 0.858 135 R HN 0.335 nan 8.270 nan 0.000 0.435 136 E N -0.139 119.964 120.200 -0.161 0.000 2.268 136 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 136 E C 1.527 178.007 176.600 -0.199 0.000 0.995 136 E CA 0.594 56.900 56.400 -0.157 0.000 0.836 136 E CB -0.102 29.509 29.700 -0.149 0.000 0.763 136 E HN 0.430 nan 8.360 nan 0.000 0.491 137 N N 0.980 119.501 118.700 -0.298 0.000 2.109 137 N HA -0.087 4.648 4.740 -0.008 0.000 0.188 137 N C 1.722 177.150 175.510 -0.137 0.000 1.034 137 N CA 0.946 53.831 53.050 -0.274 0.000 0.846 137 N CB 0.162 38.416 38.487 -0.387 0.000 1.010 137 N HN 0.172 nan 8.380 nan 0.000 0.425 138 K N 1.411 121.745 120.400 -0.109 0.000 2.017 138 K HA -0.007 4.308 4.320 -0.008 0.000 0.207 138 K C 1.146 177.716 176.600 -0.049 0.000 1.035 138 K CA 0.767 57.018 56.287 -0.060 0.000 0.947 138 K CB -0.091 32.384 32.500 -0.042 0.000 0.749 138 K HN 0.238 nan 8.250 nan 0.000 0.443 139 K N 0.000 120.371 120.400 -0.049 0.000 2.780 139 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 139 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 139 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543