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 3ici_1_A DATA FIRST_RESID -3 DATA SEQUENCE GPLGSDEKXK GPKVTVKVYF DLRIGDEDVG RVIFGLFGKT VPKTVDNFVA DATA SEQUENCE LATGEKGFGY KNSKFHRVIK DFMIQGGDFT RGDGTGGKSI YGERFPDENF DATA SEQUENCE KLKHYGPGWV SMANAGKDTN GSQFFITTVK TAWLDGKHVV FGKVLEGMEV DATA SEQUENCE VRKVESTKTD SRDKPLKDVI IADCGKIEVE KPFAIAKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 4.162 3.960 0.336 0.000 0.244 -3 G C 0.000 174.902 174.900 0.004 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.004 0.000 0.502 -2 P HA 0.198 nan 4.420 nan 0.000 0.264 -2 P C 1.280 178.582 177.300 0.003 0.000 1.183 -2 P CA -0.068 63.034 63.100 0.003 0.000 0.763 -2 P CB 0.970 32.672 31.700 0.002 0.000 0.807 -1 L N 1.990 123.215 121.223 0.003 0.000 2.156 -1 L HA -0.064 4.477 4.340 0.336 0.000 0.208 -1 L C 2.510 179.382 176.870 0.003 0.000 1.095 -1 L CA 1.617 56.459 54.840 0.003 0.000 0.770 -1 L CB -0.992 41.069 42.059 0.003 0.000 0.914 -1 L HN 0.581 nan 8.230 nan 0.000 0.439 0 G N -0.617 108.185 108.800 0.002 0.000 2.459 0 G HA2 -0.332 3.829 3.960 0.336 0.000 0.217 0 G HA3 -0.332 3.829 3.960 0.336 0.000 0.217 0 G C 1.796 176.696 174.900 0.001 0.000 1.183 0 G CA 1.079 46.181 45.100 0.002 0.000 0.776 0 G HN 0.353 nan 8.290 nan 0.000 0.552 1 S N 0.558 116.258 115.700 0.001 0.000 2.351 1 S HA -0.180 4.491 4.470 0.336 0.000 0.220 1 S C 2.117 176.716 174.600 -0.002 0.000 1.035 1 S CA 2.043 60.242 58.200 -0.001 0.000 1.031 1 S CB -0.584 62.616 63.200 -0.000 0.000 0.928 1 S HN 0.380 nan 8.310 nan 0.000 0.433 2 D N 0.874 121.273 120.400 -0.001 0.000 2.126 2 D HA -0.173 4.669 4.640 0.336 0.000 0.190 2 D C 1.954 178.252 176.300 -0.003 0.000 1.001 2 D CA 1.810 55.809 54.000 -0.002 0.000 0.841 2 D CB -0.759 40.042 40.800 0.002 0.000 0.949 2 D HN 0.655 nan 8.370 nan 0.000 0.446 3 E N 1.261 121.461 120.200 0.000 0.000 2.118 3 E HA -0.128 4.424 4.350 0.336 0.000 0.195 3 E C 0.528 177.126 176.600 -0.003 0.000 0.992 3 E CA 1.040 57.441 56.400 0.002 0.000 0.804 3 E CB 0.140 29.843 29.700 0.005 0.000 0.741 3 E HN 0.185 nan 8.360 nan 0.000 0.458 7 G N 2.661 111.406 108.800 -0.093 0.000 2.736 7 G HA2 0.648 4.809 3.960 0.336 0.000 0.229 7 G HA3 0.648 4.809 3.960 0.336 0.000 0.229 7 G C -2.517 172.294 174.900 -0.148 0.000 1.380 7 G CA -0.946 44.066 45.100 -0.147 0.000 1.040 7 G HN 0.449 nan 8.290 nan 0.000 0.568 8 P HA 0.226 nan 4.420 nan 0.000 0.272 8 P C -0.897 176.297 177.300 -0.176 0.000 1.240 8 P CA -0.162 62.754 63.100 -0.307 0.000 0.791 8 P CB 1.041 32.322 31.700 -0.697 0.000 0.978 9 K N 0.683 121.059 120.400 -0.040 0.000 2.234 9 K HA 0.305 4.827 4.320 0.336 0.000 0.282 9 K C -0.422 176.214 176.600 0.060 0.000 1.039 9 K CA -0.830 55.448 56.287 -0.016 0.000 0.928 9 K CB 0.964 33.460 32.500 -0.007 0.000 1.039 9 K HN 0.217 nan 8.250 nan 0.000 0.470 10 V N 3.362 123.139 119.914 -0.229 0.000 2.521 10 V HA -0.020 4.302 4.120 0.336 0.000 0.286 10 V C 1.411 177.322 176.094 -0.306 0.000 1.034 10 V CA 0.408 62.476 62.300 -0.387 0.000 1.045 10 V CB 0.833 32.083 31.823 -0.954 0.000 0.974 10 V HN 0.997 nan 8.190 nan 0.000 0.480 11 T N 1.537 116.010 114.554 -0.135 0.000 2.975 11 T HA 0.374 4.926 4.350 0.336 0.000 0.257 11 T C 0.061 174.750 174.700 -0.017 0.000 1.003 11 T CA 0.124 62.198 62.100 -0.044 0.000 0.932 11 T CB 0.750 69.620 68.868 0.004 0.000 1.087 11 T HN 0.503 nan 8.240 nan 0.000 0.512 12 V N -0.192 119.698 119.914 -0.039 0.000 3.236 12 V HA 0.570 4.891 4.120 0.336 0.000 0.287 12 V C -2.196 173.897 176.094 -0.002 0.000 1.491 12 V CA -1.076 61.228 62.300 0.007 0.000 1.037 12 V CB 2.465 34.302 31.823 0.022 0.000 1.160 12 V HN 0.331 nan 8.190 nan 0.000 0.453 13 K N 2.257 122.688 120.400 0.051 0.000 2.328 13 K HA 0.887 5.409 4.320 0.336 0.000 0.246 13 K C -1.683 174.991 176.600 0.122 0.000 0.955 13 K CA -0.733 55.598 56.287 0.074 0.000 0.817 13 K CB 2.457 35.012 32.500 0.090 0.000 1.208 13 K HN 0.476 nan 8.250 nan 0.000 0.432 14 V N 2.444 122.457 119.914 0.165 0.000 2.735 14 V HA 0.394 4.715 4.120 0.336 0.000 0.310 14 V C -1.401 174.792 176.094 0.165 0.000 1.061 14 V CA -0.877 61.520 62.300 0.161 0.000 0.913 14 V CB 1.409 33.354 31.823 0.204 0.000 1.005 14 V HN 0.722 nan 8.190 nan 0.000 0.428 15 Y N 2.625 122.980 120.300 0.091 0.000 2.387 15 Y HA 0.880 5.639 4.550 0.348 0.000 0.336 15 Y C -1.381 174.713 175.900 0.323 0.000 1.067 15 Y CA -1.767 56.371 58.100 0.063 0.000 1.114 15 Y CB 1.142 39.632 38.460 0.050 0.000 1.208 15 Y HN 0.354 nan 8.280 nan 0.000 0.458 16 F N 2.438 122.506 119.950 0.197 0.000 2.467 16 F HA 0.347 5.069 4.527 0.326 0.000 0.336 16 F C -0.519 175.408 175.800 0.212 0.000 1.123 16 F CA -1.849 56.272 58.000 0.201 0.000 0.964 16 F CB 1.658 40.844 39.000 0.311 0.000 1.136 16 F HN 0.579 nan 8.300 nan 0.000 0.447 17 D N 4.866 125.505 120.400 0.399 0.000 2.274 17 D HA 0.401 5.243 4.640 0.336 0.000 0.239 17 D C -0.158 176.264 176.300 0.203 0.000 1.104 17 D CA -0.002 54.151 54.000 0.255 0.000 0.840 17 D CB 1.961 42.889 40.800 0.213 0.000 1.100 17 D HN 0.317 nan 8.370 nan 0.000 0.477 18 L N 2.102 123.428 121.223 0.171 0.000 2.334 18 L HA 0.555 5.096 4.340 0.336 0.000 0.272 18 L C 0.469 177.400 176.870 0.102 0.000 1.020 18 L CA -0.799 54.132 54.840 0.152 0.000 0.812 18 L CB 1.782 43.927 42.059 0.144 0.000 1.264 18 L HN 0.071 nan 8.230 nan 0.000 0.439 19 R N 2.180 122.739 120.500 0.097 0.000 2.686 19 R HA 0.667 5.208 4.340 0.336 0.000 0.283 19 R C -1.295 175.047 176.300 0.070 0.000 0.978 19 R CA -0.635 55.509 56.100 0.072 0.000 0.897 19 R CB 2.570 32.910 30.300 0.067 0.000 1.192 19 R HN 0.502 nan 8.270 nan 0.000 0.457 20 I N 2.921 123.521 120.570 0.052 0.000 2.411 20 I HA 0.329 4.701 4.170 0.336 0.000 0.284 20 I C 0.956 177.098 176.117 0.042 0.000 1.012 20 I CA -0.189 61.139 61.300 0.047 0.000 1.119 20 I CB 1.574 39.594 38.000 0.033 0.000 1.261 20 I HN 0.943 nan 8.210 nan 0.000 0.448 21 G N 6.096 114.922 108.800 0.045 0.000 2.583 21 G HA2 -0.290 3.872 3.960 0.336 0.000 0.292 21 G HA3 -0.290 3.872 3.960 0.336 0.000 0.292 21 G C 0.241 175.164 174.900 0.037 0.000 1.203 21 G CA 0.422 45.545 45.100 0.039 0.000 0.987 21 G HN 0.641 nan 8.290 nan 0.000 0.554 22 D N 1.826 122.244 120.400 0.031 0.000 2.358 22 D HA 0.210 5.052 4.640 0.336 0.000 0.224 22 D C 0.770 177.087 176.300 0.029 0.000 1.123 22 D CA 0.574 54.592 54.000 0.029 0.000 0.833 22 D CB 0.499 41.313 40.800 0.025 0.000 0.946 22 D HN 0.575 nan 8.370 nan 0.000 0.505 23 E N 1.544 121.762 120.200 0.030 0.000 2.151 23 E HA 0.105 4.656 4.350 0.336 0.000 0.275 23 E C -0.870 175.750 176.600 0.033 0.000 0.936 23 E CA -0.720 55.697 56.400 0.028 0.000 0.777 23 E CB 1.049 30.763 29.700 0.024 0.000 1.108 23 E HN -0.185 nan 8.360 nan 0.000 0.401 24 D N 3.250 123.669 120.400 0.032 0.000 2.417 24 D HA 0.008 4.849 4.640 0.336 0.000 0.250 24 D C 0.922 177.241 176.300 0.032 0.000 1.166 24 D CA 0.167 54.190 54.000 0.037 0.000 0.881 24 D CB 1.709 42.530 40.800 0.034 0.000 1.164 24 D HN 0.335 nan 8.370 nan 0.000 0.467 25 V N 0.139 120.075 119.914 0.036 0.000 3.605 25 V HA 0.566 4.888 4.120 0.336 0.000 0.284 25 V C 0.851 176.959 176.094 0.023 0.000 1.386 25 V CA 0.605 62.921 62.300 0.026 0.000 1.053 25 V CB -0.115 31.721 31.823 0.020 0.000 0.857 25 V HN 0.718 nan 8.190 nan 0.000 0.436 26 G N 0.628 109.450 108.800 0.036 0.000 2.343 26 G HA2 0.150 4.312 3.960 0.336 0.000 0.465 26 G HA3 0.150 4.312 3.960 0.336 0.000 0.465 26 G C -0.960 173.971 174.900 0.052 0.000 1.282 26 G CA -0.453 44.665 45.100 0.030 0.000 0.996 26 G HN 0.597 nan 8.290 nan 0.000 0.521 27 R N -0.869 119.651 120.500 0.034 0.000 2.460 27 R HA 0.731 5.272 4.340 0.336 0.000 0.303 27 R C -0.498 175.791 176.300 -0.019 0.000 0.968 27 R CA -0.528 55.603 56.100 0.051 0.000 0.889 27 R CB 1.788 32.107 30.300 0.032 0.000 1.123 27 R HN 0.622 nan 8.270 nan 0.000 0.455 28 V N 5.977 125.862 119.914 -0.048 0.000 2.555 28 V HA 0.488 4.810 4.120 0.336 0.000 0.302 28 V C -0.170 175.635 176.094 -0.481 0.000 1.038 28 V CA -0.687 61.437 62.300 -0.293 0.000 0.887 28 V CB 1.810 33.418 31.823 -0.358 0.000 0.991 28 V HN 0.697 nan 8.190 nan 0.000 0.434 29 I N 4.443 124.683 120.570 -0.549 0.000 2.436 29 I HA 0.504 4.876 4.170 0.336 0.000 0.289 29 I C -1.172 174.586 176.117 -0.599 0.000 1.010 29 I CA -0.257 60.780 61.300 -0.439 0.000 1.098 29 I CB 1.766 39.669 38.000 -0.162 0.000 1.266 29 I HN 0.432 nan 8.210 nan 0.000 0.434 30 F N 3.260 123.104 119.950 -0.178 0.000 2.450 30 F HA 0.654 5.394 4.527 0.355 0.000 0.332 30 F C 0.873 176.525 175.800 -0.247 0.000 1.093 30 F CA -0.806 57.029 58.000 -0.274 0.000 1.003 30 F CB 1.680 40.468 39.000 -0.352 0.000 1.151 30 F HN 0.340 nan 8.300 nan 0.000 0.474 31 G N 3.420 112.113 108.800 -0.177 0.000 2.372 31 G HA2 0.624 4.785 3.960 0.336 0.000 0.323 31 G HA3 0.624 4.785 3.960 0.336 0.000 0.323 31 G C -1.327 173.186 174.900 -0.645 0.000 1.152 31 G CA -0.501 44.417 45.100 -0.303 0.000 0.906 31 G HN 0.332 nan 8.290 nan 0.000 0.460 32 L N 1.850 122.752 121.223 -0.535 0.000 2.334 32 L HA 0.512 5.053 4.340 0.336 0.000 0.273 32 L C -0.687 175.867 176.870 -0.527 0.000 1.013 32 L CA -1.144 53.330 54.840 -0.609 0.000 0.816 32 L CB 1.454 43.416 42.059 -0.162 0.000 1.278 32 L HN 0.431 nan 8.230 nan 0.000 0.431 33 F N 1.013 120.960 119.950 -0.005 0.000 2.509 33 F HA 0.351 5.082 4.527 0.339 0.000 0.344 33 F C 1.485 177.302 175.800 0.028 0.000 1.197 33 F CA -0.864 57.133 58.000 -0.005 0.000 1.294 33 F CB 0.104 39.117 39.000 0.023 0.000 1.643 33 F HN 0.626 nan 8.300 nan 0.000 0.596 34 G N 0.651 109.525 108.800 0.125 0.000 2.650 34 G HA2 -0.109 4.052 3.960 0.336 0.000 0.214 34 G HA3 -0.109 4.052 3.960 0.336 0.000 0.214 34 G C 1.761 176.710 174.900 0.082 0.000 1.136 34 G CA 0.222 45.376 45.100 0.089 0.000 0.789 34 G HN 0.195 nan 8.290 nan 0.000 0.536 35 K N 0.109 120.563 120.400 0.090 0.000 2.361 35 K HA 0.073 4.594 4.320 0.336 0.000 0.196 35 K C 2.186 178.828 176.600 0.070 0.000 1.039 35 K CA 0.617 56.944 56.287 0.066 0.000 1.001 35 K CB 0.182 32.712 32.500 0.050 0.000 0.795 35 K HN 0.195 nan 8.250 nan 0.000 0.495 36 T N 0.579 115.196 114.554 0.106 0.000 2.983 36 T HA 0.002 4.554 4.350 0.336 0.000 0.250 36 T C 0.985 175.740 174.700 0.092 0.000 1.037 36 T CA 0.616 62.771 62.100 0.092 0.000 1.142 36 T CB 0.329 69.259 68.868 0.104 0.000 0.876 36 T HN 0.016 nan 8.240 nan 0.000 0.455 37 V N 0.316 120.309 119.914 0.131 0.000 2.405 37 V HA 0.370 4.691 4.120 0.336 0.000 0.253 37 V C -2.303 173.850 176.094 0.098 0.000 0.963 37 V CA -1.898 60.467 62.300 0.109 0.000 1.003 37 V CB 0.910 32.823 31.823 0.150 0.000 1.251 37 V HN 0.030 nan 8.190 nan 0.000 0.520 38 P HA -0.128 nan 4.420 nan 0.000 0.216 38 P C 1.385 178.717 177.300 0.054 0.000 1.150 38 P CA 1.543 64.677 63.100 0.056 0.000 0.837 38 P CB 0.480 32.202 31.700 0.036 0.000 0.786 39 K N -0.865 119.561 120.400 0.043 0.000 2.103 39 K HA -0.018 4.504 4.320 0.336 0.000 0.204 39 K C 2.176 178.835 176.600 0.098 0.000 1.052 39 K CA 1.495 57.800 56.287 0.032 0.000 0.945 39 K CB -0.585 31.849 32.500 -0.109 0.000 0.722 39 K HN 0.117 nan 8.250 nan 0.000 0.443 40 T N 0.907 115.540 114.554 0.132 0.000 2.812 40 T HA -0.078 4.473 4.350 0.336 0.000 0.264 40 T C 2.018 176.661 174.700 -0.095 0.000 1.042 40 T CA 0.930 63.100 62.100 0.118 0.000 1.140 40 T CB -0.089 68.823 68.868 0.074 0.000 0.870 40 T HN -0.075 nan 8.240 nan 0.000 0.445 41 V N 2.165 122.071 119.914 -0.014 0.000 2.307 41 V HA -0.164 4.157 4.120 0.336 0.000 0.245 41 V C 2.352 178.472 176.094 0.042 0.000 1.045 41 V CA 1.717 64.035 62.300 0.031 0.000 1.024 41 V CB -0.591 31.285 31.823 0.088 0.000 0.651 41 V HN 0.395 nan 8.190 nan 0.000 0.449 42 D N 0.083 120.500 120.400 0.029 0.000 2.123 42 D HA -0.192 4.649 4.640 0.336 0.000 0.196 42 D C 2.016 178.261 176.300 -0.091 0.000 0.992 42 D CA 1.727 55.722 54.000 -0.008 0.000 0.833 42 D CB -0.463 40.352 40.800 0.025 0.000 0.954 42 D HN 0.500 nan 8.370 nan 0.000 0.455 43 N N -0.206 118.422 118.700 -0.121 0.000 2.058 43 N HA -0.187 4.754 4.740 0.336 0.000 0.191 43 N C 1.654 177.110 175.510 -0.089 0.000 1.037 43 N CA 0.913 53.822 53.050 -0.235 0.000 0.848 43 N CB -0.482 37.849 38.487 -0.260 0.000 1.021 43 N HN 0.074 nan 8.380 nan 0.000 0.422 44 F N 0.552 120.404 119.950 -0.162 0.000 2.095 44 F HA -0.142 4.572 4.527 0.312 0.000 0.298 44 F C 2.092 177.887 175.800 -0.007 0.000 1.104 44 F CA 1.235 59.211 58.000 -0.041 0.000 1.232 44 F CB -0.476 38.445 39.000 -0.131 0.000 0.987 44 F HN -0.059 nan 8.300 nan 0.000 0.475 45 V N 0.260 120.190 119.914 0.028 0.000 2.358 45 V HA -0.282 4.040 4.120 0.336 0.000 0.246 45 V C 2.698 178.680 176.094 -0.187 0.000 1.047 45 V CA 1.692 63.952 62.300 -0.068 0.000 1.035 45 V CB -1.505 30.322 31.823 0.008 0.000 0.658 45 V HN 0.476 nan 8.190 nan 0.000 0.452 46 A N -0.181 122.510 122.820 -0.215 0.000 1.902 46 A HA -0.143 4.379 4.320 0.336 0.000 0.217 46 A C 2.185 179.522 177.584 -0.412 0.000 1.181 46 A CA 1.733 53.592 52.037 -0.296 0.000 0.623 46 A CB -0.504 18.303 19.000 -0.323 0.000 0.818 46 A HN 0.518 nan 8.150 nan 0.000 0.443 47 L N -0.977 119.954 121.223 -0.486 0.000 2.156 47 L HA -0.105 4.437 4.340 0.336 0.000 0.208 47 L C 3.002 179.476 176.870 -0.661 0.000 1.095 47 L CA 0.803 55.193 54.840 -0.750 0.000 0.770 47 L CB -0.458 40.933 42.059 -1.113 0.000 0.914 47 L HN 0.418 nan 8.230 nan 0.000 0.439 48 A N 0.276 122.850 122.820 -0.410 0.000 1.930 48 A HA -0.192 4.329 4.320 0.336 0.000 0.217 48 A C 2.453 179.904 177.584 -0.223 0.000 1.175 48 A CA 2.111 54.035 52.037 -0.187 0.000 0.627 48 A CB -0.871 18.020 19.000 -0.180 0.000 0.815 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 T N -4.156 110.253 114.554 -0.241 0.000 2.985 49 T HA 0.317 4.869 4.350 0.336 0.000 0.266 49 T C 1.558 176.121 174.700 -0.230 0.000 1.076 49 T CA 1.286 63.267 62.100 -0.199 0.000 1.135 49 T CB -0.358 68.411 68.868 -0.164 0.000 0.890 49 T HN 1.743 nan 8.240 nan 0.000 0.480 50 G N 2.223 110.827 108.800 -0.327 0.000 2.148 50 G HA2 -0.334 3.828 3.960 0.336 0.000 0.254 50 G HA3 -0.334 3.828 3.960 0.336 0.000 0.254 50 G C 0.625 175.304 174.900 -0.369 0.000 0.981 50 G CA 0.587 45.465 45.100 -0.369 0.000 0.670 50 G HN 0.797 nan 8.290 nan 0.000 0.528 51 E N -0.247 119.747 120.200 -0.344 0.000 2.333 51 E HA -0.062 4.490 4.350 0.336 0.000 0.198 51 E C 1.648 178.041 176.600 -0.346 0.000 1.007 51 E CA 0.915 57.143 56.400 -0.288 0.000 0.845 51 E CB -0.094 29.468 29.700 -0.229 0.000 0.766 51 E HN 0.321 nan 8.360 nan 0.000 0.507 52 K N 0.096 120.164 120.400 -0.554 0.000 2.444 52 K HA 0.107 4.629 4.320 0.336 0.000 0.193 52 K C 1.154 177.402 176.600 -0.587 0.000 1.024 52 K CA 0.666 56.567 56.287 -0.643 0.000 1.077 52 K CB 0.824 32.712 32.500 -1.019 0.000 0.833 52 K HN 0.390 nan 8.250 nan 0.000 0.517 53 G N 1.607 110.130 108.800 -0.463 0.000 2.175 53 G HA2 -0.256 3.905 3.960 0.336 0.000 0.244 53 G HA3 -0.256 3.905 3.960 0.336 0.000 0.244 53 G C 0.001 174.827 174.900 -0.124 0.000 0.982 53 G CA 0.352 45.323 45.100 -0.215 0.000 0.641 53 G HN 0.358 nan 8.290 nan 0.000 0.527 54 F N -2.523 117.268 119.950 -0.264 0.000 2.686 54 F HA 0.856 5.557 4.527 0.289 0.000 0.311 54 F C 0.467 175.849 175.800 -0.697 0.000 1.128 54 F CA -0.530 57.221 58.000 -0.416 0.000 0.946 54 F CB 1.041 39.849 39.000 -0.320 0.000 1.336 54 F HN 1.184 nan 8.300 nan 0.000 0.457 55 G N 0.087 108.361 108.800 -0.876 0.000 2.368 55 G HA2 0.117 4.279 3.960 0.336 0.000 0.269 55 G HA3 0.117 4.279 3.960 0.336 0.000 0.269 55 G C -1.263 173.187 174.900 -0.750 0.000 1.291 55 G CA -0.435 44.016 45.100 -1.082 0.000 0.903 55 G HN 0.636 nan 8.290 nan 0.000 0.483 56 Y N 0.869 120.964 120.300 -0.342 0.000 2.457 56 Y HA 0.271 4.920 4.550 0.164 0.000 0.292 56 Y C 1.950 177.732 175.900 -0.196 0.000 1.125 56 Y CA 0.700 58.684 58.100 -0.193 0.000 1.254 56 Y CB -0.050 38.265 38.460 -0.242 0.000 1.012 56 Y HN 0.344 nan 8.280 nan 0.000 0.555 57 K N 1.738 122.098 120.400 -0.066 0.000 2.524 57 K HA -0.137 4.385 4.320 0.336 0.000 0.279 57 K C 0.454 177.042 176.600 -0.021 0.000 0.993 57 K CA 0.718 56.969 56.287 -0.059 0.000 1.030 57 K CB 0.069 32.528 32.500 -0.069 0.000 0.891 57 K HN 0.361 nan 8.250 nan 0.000 0.488 58 N N 0.099 118.796 118.700 -0.005 0.000 2.955 58 N HA -0.210 4.732 4.740 0.336 0.000 0.230 58 N C -0.271 175.263 175.510 0.041 0.000 0.891 58 N CA 1.518 54.581 53.050 0.021 0.000 1.002 58 N CB -1.494 37.007 38.487 0.023 0.000 1.063 58 N HN 0.726 nan 8.380 nan 0.000 0.601 59 S N 0.294 116.023 115.700 0.048 0.000 2.624 59 S HA 0.511 5.182 4.470 0.336 0.000 0.263 59 S C 0.310 174.921 174.600 0.018 0.000 1.287 59 S CA -0.304 57.936 58.200 0.067 0.000 0.990 59 S CB 1.980 65.273 63.200 0.155 0.000 0.950 59 S HN 0.185 nan 8.310 nan 0.000 0.561 60 K N -0.117 120.294 120.400 0.019 0.000 2.166 60 K HA 0.427 4.949 4.320 0.336 0.000 0.245 60 K C -1.321 175.248 176.600 -0.052 0.000 0.967 60 K CA -0.558 55.760 56.287 0.052 0.000 0.863 60 K CB 0.793 33.353 32.500 0.099 0.000 1.107 60 K HN 0.534 nan 8.250 nan 0.000 0.436 61 F N 3.491 123.467 119.950 0.044 0.000 2.423 61 F HA 0.068 4.827 4.527 0.387 0.000 0.356 61 F C 1.773 177.562 175.800 -0.018 0.000 1.170 61 F CA -0.116 57.874 58.000 -0.017 0.000 1.163 61 F CB 0.165 39.161 39.000 -0.006 0.000 1.318 61 F HN 0.626 nan 8.300 nan 0.000 0.569 62 H N 2.027 121.116 119.070 0.031 0.000 2.551 62 H HA 0.190 4.939 4.556 0.322 0.000 0.266 62 H C 0.398 175.749 175.328 0.038 0.000 0.964 62 H CA 0.058 56.122 56.048 0.025 0.000 1.180 62 H CB 0.370 30.120 29.762 -0.020 0.000 1.408 62 H HN 0.491 nan 8.280 nan 0.000 0.563 63 R N 0.697 120.978 120.500 -0.364 0.000 2.564 63 R HA 0.501 5.042 4.340 0.336 0.000 0.284 63 R C -2.140 174.097 176.300 -0.106 0.000 1.031 63 R CA -0.602 55.380 56.100 -0.197 0.000 0.904 63 R CB 2.424 32.578 30.300 -0.243 0.000 1.199 63 R HN 0.010 nan 8.270 nan 0.000 0.443 64 V N 6.505 126.398 119.914 -0.035 0.000 2.483 64 V HA 0.491 4.813 4.120 0.336 0.000 0.297 64 V C -0.518 175.579 176.094 0.005 0.000 1.027 64 V CA -0.580 61.711 62.300 -0.015 0.000 0.855 64 V CB 1.876 33.703 31.823 0.007 0.000 0.995 64 V HN 0.683 nan 8.190 nan 0.000 0.424 65 I N 4.470 125.045 120.570 0.009 0.000 2.420 65 I HA 0.389 4.761 4.170 0.336 0.000 0.282 65 I C 0.162 176.354 176.117 0.125 0.000 1.019 65 I CA -0.662 60.695 61.300 0.094 0.000 1.130 65 I CB 1.609 39.732 38.000 0.206 0.000 1.262 65 I HN 0.534 nan 8.210 nan 0.000 0.454 66 K N 5.681 126.141 120.400 0.101 0.000 2.524 66 K HA -0.051 4.470 4.320 0.336 0.000 0.279 66 K C 0.080 176.768 176.600 0.147 0.000 0.993 66 K CA 0.673 57.020 56.287 0.100 0.000 1.030 66 K CB 0.329 32.871 32.500 0.070 0.000 0.891 66 K HN 0.604 nan 8.250 nan 0.000 0.488 67 D N 1.755 122.246 120.400 0.151 0.000 3.041 67 D HA -0.239 4.603 4.640 0.336 0.000 0.220 67 D C -0.293 176.190 176.300 0.305 0.000 1.157 67 D CA 1.272 55.379 54.000 0.179 0.000 0.876 67 D CB -0.964 39.911 40.800 0.126 0.000 1.107 67 D HN 0.463 nan 8.370 nan 0.000 0.422 68 F N -0.163 119.852 119.950 0.109 0.000 1.881 68 F HA 0.446 5.179 4.527 0.344 0.000 0.233 68 F C -0.365 175.511 175.800 0.125 0.000 1.186 68 F CA 1.095 59.180 58.000 0.141 0.000 1.298 68 F CB 0.083 39.162 39.000 0.132 0.000 1.756 68 F HN -0.041 nan 8.300 nan 0.000 0.431 69 M N 1.359 120.865 119.600 -0.156 0.000 2.895 69 M HA 0.494 5.176 4.480 0.336 0.000 0.271 69 M C -1.890 174.325 176.300 -0.142 0.000 1.174 69 M CA -0.885 54.278 55.300 -0.229 0.000 0.816 69 M CB 1.993 34.261 32.600 -0.554 0.000 1.647 69 M HN 0.223 nan 8.290 nan 0.000 0.506 70 I N -1.130 119.435 120.570 -0.009 0.000 2.569 70 I HA 0.837 5.208 4.170 0.336 0.000 0.296 70 I C -1.310 174.914 176.117 0.179 0.000 1.028 70 I CA -0.555 60.774 61.300 0.048 0.000 1.082 70 I CB 2.131 40.123 38.000 -0.013 0.000 1.264 70 I HN 0.954 nan 8.210 nan 0.000 0.429 71 Q N 3.714 123.581 119.800 0.112 0.000 2.372 71 Q HA 0.783 5.324 4.340 0.336 0.000 0.273 71 Q C -0.987 174.782 176.000 -0.384 0.000 1.078 71 Q CA -0.660 55.073 55.803 -0.116 0.000 0.806 71 Q CB 2.617 31.190 28.738 -0.275 0.000 1.332 71 Q HN 1.104 nan 8.270 nan 0.000 0.435 72 G N -0.218 108.080 108.800 -0.835 0.000 2.772 72 G HA2 0.544 4.705 3.960 0.336 0.000 0.284 72 G HA3 0.544 4.705 3.960 0.336 0.000 0.284 72 G C 0.132 174.556 174.900 -0.792 0.000 1.217 72 G CA -0.007 44.540 45.100 -0.922 0.000 0.831 72 G HN 1.190 nan 8.290 nan 0.000 0.523 73 G N -0.605 107.926 108.800 -0.447 0.000 2.157 73 G HA2 -0.204 3.957 3.960 0.336 0.000 0.248 73 G HA3 -0.204 3.957 3.960 0.336 0.000 0.248 73 G C 0.145 175.209 174.900 0.273 0.000 0.979 73 G CA 0.801 46.031 45.100 0.216 0.000 0.650 73 G HN 0.928 nan 8.290 nan 0.000 0.529 74 D N 0.760 121.186 120.400 0.044 0.000 2.483 74 D HA 0.411 5.253 4.640 0.336 0.000 0.220 74 D C 1.438 177.700 176.300 -0.064 0.000 1.173 74 D CA -0.888 53.040 54.000 -0.119 0.000 0.964 74 D CB -0.733 39.907 40.800 -0.265 0.000 1.046 74 D HN 0.357 nan 8.370 nan 0.000 0.517 75 F N 0.969 120.949 119.950 0.050 0.000 2.797 75 F HA 0.165 4.880 4.527 0.314 0.000 0.302 75 F C 1.660 177.455 175.800 -0.008 0.000 1.130 75 F CA 0.257 58.279 58.000 0.036 0.000 1.387 75 F CB -0.453 38.593 39.000 0.077 0.000 1.107 75 F HN 0.159 nan 8.300 nan 0.000 0.577 76 T N -2.695 111.721 114.554 -0.230 0.000 3.018 76 T HA 0.284 4.836 4.350 0.336 0.000 0.246 76 T C 1.673 176.313 174.700 -0.101 0.000 1.026 76 T CA 0.153 62.169 62.100 -0.140 0.000 1.081 76 T CB 0.000 68.717 68.868 -0.253 0.000 0.970 76 T HN 0.305 nan 8.240 nan 0.000 0.475 77 R N -0.068 120.350 120.500 -0.137 0.000 2.517 77 R HA 0.460 5.001 4.340 0.336 0.000 0.265 77 R C 1.444 177.673 176.300 -0.118 0.000 0.921 77 R CA 0.449 56.482 56.100 -0.112 0.000 1.054 77 R CB 0.721 30.946 30.300 -0.124 0.000 1.340 77 R HN 0.411 nan 8.270 nan 0.000 0.551 78 G N 2.440 111.153 108.800 -0.145 0.000 2.283 78 G HA2 -0.307 3.855 3.960 0.336 0.000 0.280 78 G HA3 -0.307 3.855 3.960 0.336 0.000 0.280 78 G C -0.056 174.702 174.900 -0.237 0.000 1.029 78 G CA 1.170 46.182 45.100 -0.146 0.000 0.840 78 G HN 0.570 nan 8.290 nan 0.000 0.505 79 D N -3.237 116.919 120.400 -0.406 0.000 2.530 79 D HA 0.391 5.233 4.640 0.336 0.000 0.253 79 D C 1.518 177.507 176.300 -0.517 0.000 1.338 79 D CA 0.822 54.595 54.000 -0.379 0.000 0.806 79 D CB -0.431 40.285 40.800 -0.140 0.000 1.160 79 D HN 1.412 nan 8.370 nan 0.000 0.514 80 G N 0.364 108.699 108.800 -0.775 0.000 2.176 80 G HA2 -0.311 3.851 3.960 0.336 0.000 0.232 80 G HA3 -0.311 3.851 3.960 0.336 0.000 0.232 80 G C 1.097 175.910 174.900 -0.145 0.000 0.986 80 G CA 0.703 45.599 45.100 -0.339 0.000 0.643 80 G HN 0.747 nan 8.290 nan 0.000 0.522 81 T N -1.701 112.757 114.554 -0.161 0.000 3.069 81 T HA 0.585 5.137 4.350 0.336 0.000 0.252 81 T C 1.273 175.904 174.700 -0.115 0.000 1.053 81 T CA 1.151 63.191 62.100 -0.100 0.000 0.964 81 T CB 1.044 69.864 68.868 -0.080 0.000 1.005 81 T HN 1.409 nan 8.240 nan 0.000 0.532 82 G N -0.356 108.345 108.800 -0.165 0.000 3.262 82 G HA2 0.672 4.834 3.960 0.336 0.000 0.229 82 G HA3 0.672 4.834 3.960 0.336 0.000 0.229 82 G C 0.190 174.932 174.900 -0.263 0.000 1.280 82 G CA -0.420 44.558 45.100 -0.202 0.000 0.951 82 G HN 1.044 nan 8.290 nan 0.000 0.589 83 G N -1.061 107.466 108.800 -0.455 0.000 2.781 83 G HA2 0.403 4.564 3.960 0.336 0.000 0.683 83 G HA3 0.403 4.564 3.960 0.336 0.000 0.683 83 G C -0.455 174.191 174.900 -0.423 0.000 1.390 83 G CA 0.323 44.990 45.100 -0.720 0.000 0.850 83 G HN 1.545 nan 8.290 nan 0.000 0.557 84 K N -1.702 118.492 120.400 -0.343 0.000 2.575 84 K HA 0.788 5.309 4.320 0.336 0.000 0.279 84 K C 0.070 176.761 176.600 0.152 0.000 0.969 84 K CA -0.301 55.948 56.287 -0.064 0.000 0.868 84 K CB 1.367 33.778 32.500 -0.149 0.000 1.457 84 K HN 1.626 nan 8.250 nan 0.000 0.426 85 S N 0.364 116.174 115.700 0.183 0.000 2.707 85 S HA 0.302 4.973 4.470 0.336 0.000 0.276 85 S C 1.371 176.001 174.600 0.050 0.000 1.179 85 S CA -0.673 57.627 58.200 0.166 0.000 0.992 85 S CB 0.248 63.602 63.200 0.257 0.000 1.030 85 S HN 0.827 nan 8.310 nan 0.000 0.554 86 I N -2.104 118.312 120.570 -0.257 0.000 3.291 86 I HA 0.113 4.484 4.170 0.336 0.000 0.279 86 I C 0.566 176.426 176.117 -0.427 0.000 1.294 86 I CA 0.638 61.736 61.300 -0.337 0.000 1.428 86 I CB -0.514 37.140 38.000 -0.578 0.000 1.070 86 I HN 0.580 nan 8.210 nan 0.000 0.478 87 Y N 2.145 122.404 120.300 -0.069 0.000 2.458 87 Y HA 0.619 5.374 4.550 0.342 0.000 0.256 87 Y C 1.290 177.200 175.900 0.017 0.000 1.159 87 Y CA -0.090 57.974 58.100 -0.059 0.000 1.261 87 Y CB 0.160 38.537 38.460 -0.138 0.000 1.119 87 Y HN 0.349 nan 8.280 nan 0.000 0.524 88 G N -0.435 108.450 108.800 0.141 0.000 2.346 88 G HA2 -0.106 4.055 3.960 0.336 0.000 0.294 88 G HA3 -0.106 4.055 3.960 0.336 0.000 0.294 88 G C 0.078 175.046 174.900 0.113 0.000 1.294 88 G CA -0.545 44.624 45.100 0.115 0.000 0.962 88 G HN -0.147 nan 8.290 nan 0.000 0.508 89 E N 0.055 120.301 120.200 0.077 0.000 2.058 89 E HA -0.083 4.468 4.350 0.336 0.000 0.194 89 E C 1.192 177.864 176.600 0.119 0.000 0.997 89 E CA 1.321 57.753 56.400 0.053 0.000 0.801 89 E CB -0.023 29.691 29.700 0.024 0.000 0.746 89 E HN 0.396 nan 8.360 nan 0.000 0.450 90 R N -1.056 119.548 120.500 0.173 0.000 2.831 90 R HA 0.491 5.033 4.340 0.336 0.000 0.266 90 R C -0.494 176.021 176.300 0.359 0.000 1.051 90 R CA -0.780 55.459 56.100 0.231 0.000 0.943 90 R CB 1.256 31.617 30.300 0.102 0.000 1.228 90 R HN 0.009 nan 8.270 nan 0.000 0.467 91 F N -1.557 118.449 119.950 0.094 0.000 2.668 91 F HA 0.714 5.418 4.527 0.295 0.000 0.309 91 F C -2.989 172.824 175.800 0.022 0.000 1.117 91 F CA -2.772 55.265 58.000 0.062 0.000 0.951 91 F CB 1.030 40.093 39.000 0.105 0.000 1.323 91 F HN 0.195 nan 8.300 nan 0.000 0.451 92 P HA 0.132 nan 4.420 nan 0.000 0.274 92 P C -0.955 176.211 177.300 -0.224 0.000 1.246 92 P CA -0.156 62.885 63.100 -0.099 0.000 0.795 92 P CB 0.559 32.246 31.700 -0.021 0.000 1.006 93 D N 1.077 121.363 120.400 -0.189 0.000 2.412 93 D HA -0.046 4.795 4.640 0.336 0.000 0.257 93 D C 1.161 177.299 176.300 -0.270 0.000 1.217 93 D CA 0.401 54.236 54.000 -0.276 0.000 0.897 93 D CB 0.628 41.289 40.800 -0.232 0.000 1.132 93 D HN 0.513 nan 8.370 nan 0.000 0.493 94 E N 2.588 122.640 120.200 -0.247 0.000 2.015 94 E HA -0.196 4.356 4.350 0.336 0.000 0.191 94 E C 0.102 176.568 176.600 -0.223 0.000 0.991 94 E CA 1.013 57.321 56.400 -0.152 0.000 0.802 94 E CB 0.333 30.005 29.700 -0.047 0.000 0.759 94 E HN 0.650 nan 8.360 nan 0.000 0.447 95 N N -2.842 115.637 118.700 -0.369 0.000 3.227 95 N HA 0.118 5.060 4.740 0.336 0.000 0.241 95 N C -1.431 173.717 175.510 -0.602 0.000 1.480 95 N CA -0.665 52.162 53.050 -0.372 0.000 0.886 95 N CB 0.055 38.470 38.487 -0.119 0.000 1.406 95 N HN -0.054 nan 8.380 nan 0.000 0.514 96 F N -0.097 119.864 119.950 0.020 0.000 2.908 96 F HA 0.510 5.237 4.527 0.334 0.000 0.328 96 F C 1.406 177.201 175.800 -0.009 0.000 1.211 96 F CA -0.673 57.332 58.000 0.008 0.000 1.291 96 F CB 0.539 39.544 39.000 0.008 0.000 0.962 96 F HN 0.450 nan 8.300 nan 0.000 0.505 97 K N 0.241 120.692 120.400 0.084 0.000 2.103 97 K HA -0.019 4.502 4.320 0.336 0.000 0.207 97 K C 0.534 177.159 176.600 0.043 0.000 1.048 97 K CA 1.072 57.394 56.287 0.059 0.000 0.930 97 K CB 0.150 32.671 32.500 0.035 0.000 0.716 97 K HN 0.281 nan 8.250 nan 0.000 0.444 98 L N 1.133 122.370 121.223 0.023 0.000 2.331 98 L HA 0.284 4.825 4.340 0.336 0.000 0.275 98 L C -0.082 176.614 176.870 -0.290 0.000 1.022 98 L CA -0.770 54.039 54.840 -0.053 0.000 0.812 98 L CB 1.645 43.730 42.059 0.043 0.000 1.257 98 L HN -0.038 nan 8.230 nan 0.000 0.435 99 K N -0.115 119.800 120.400 -0.807 0.000 2.245 99 K HA 0.423 4.945 4.320 0.336 0.000 0.234 99 K C -0.934 174.909 176.600 -1.260 0.000 1.021 99 K CA -1.002 54.696 56.287 -0.982 0.000 0.898 99 K CB 1.022 32.902 32.500 -1.032 0.000 1.163 99 K HN 0.436 nan 8.250 nan 0.000 0.459 100 H N 1.371 120.029 119.070 -0.688 0.000 2.923 100 H HA 0.065 4.820 4.556 0.332 0.000 0.251 100 H C -0.065 174.890 175.328 -0.622 0.000 1.741 100 H CA 0.001 55.742 56.048 -0.513 0.000 1.387 100 H CB -0.601 29.013 29.762 -0.247 0.000 1.740 100 H HN 0.512 nan 8.280 nan 0.000 0.544 101 Y N 0.865 120.651 120.300 -0.857 0.000 2.421 101 Y HA 0.044 4.796 4.550 0.336 0.000 0.292 101 Y C 1.789 177.511 175.900 -0.296 0.000 1.136 101 Y CA 0.951 58.655 58.100 -0.659 0.000 1.255 101 Y CB 0.433 38.325 38.460 -0.946 0.000 0.991 101 Y HN 0.675 nan 8.280 nan 0.000 0.552 102 G N -1.889 106.888 108.800 -0.038 0.000 2.348 102 G HA2 0.247 4.409 3.960 0.336 0.000 0.296 102 G HA3 0.247 4.409 3.960 0.336 0.000 0.296 102 G C -3.120 171.998 174.900 0.363 0.000 1.258 102 G CA -1.191 44.028 45.100 0.199 0.000 0.868 102 G HN -0.342 nan 8.290 nan 0.000 0.488 103 P HA 0.366 nan 4.420 nan 0.000 0.268 103 P C 0.870 178.358 177.300 0.313 0.000 1.205 103 P CA 1.690 64.954 63.100 0.274 0.000 0.771 103 P CB 1.060 32.870 31.700 0.183 0.000 0.858 104 G N 0.479 109.414 108.800 0.225 0.000 2.157 104 G HA2 -0.196 3.965 3.960 0.336 0.000 0.239 104 G HA3 -0.196 3.965 3.960 0.336 0.000 0.239 104 G C -0.575 174.316 174.900 -0.015 0.000 0.982 104 G CA -0.610 44.541 45.100 0.084 0.000 0.650 104 G HN 0.367 nan 8.290 nan 0.000 0.527 105 W N -0.181 121.133 121.300 0.024 0.000 2.313 105 W HA 0.605 5.464 4.660 0.332 0.000 0.328 105 W C 0.340 176.729 176.519 -0.217 0.000 1.197 105 W CA -0.624 56.685 57.345 -0.059 0.000 1.235 105 W CB 1.394 30.843 29.460 -0.020 0.000 1.158 105 W HN 0.146 nan 8.180 nan 0.000 0.578 106 V N 2.919 122.664 119.914 -0.282 0.000 2.417 106 V HA 0.629 4.951 4.120 0.336 0.000 0.291 106 V C -0.208 175.339 176.094 -0.912 0.000 1.024 106 V CA -0.827 61.061 62.300 -0.686 0.000 0.861 106 V CB 1.124 32.285 31.823 -1.104 0.000 0.985 106 V HN 0.503 nan 8.190 nan 0.000 0.436 107 S N 4.779 120.014 115.700 -0.776 0.000 2.564 107 S HA 0.708 5.380 4.470 0.336 0.000 0.274 107 S C -0.857 173.720 174.600 -0.037 0.000 1.124 107 S CA -0.794 57.137 58.200 -0.449 0.000 0.869 107 S CB 1.671 64.528 63.200 -0.571 0.000 1.105 107 S HN 0.525 nan 8.310 nan 0.000 0.472 108 M N 3.277 123.122 119.600 0.408 0.000 2.200 108 M HA 0.400 5.081 4.480 0.336 0.000 0.355 108 M C 0.621 177.320 176.300 0.665 0.000 1.283 108 M CA -0.337 55.260 55.300 0.494 0.000 1.124 108 M CB 0.312 33.102 32.600 0.317 0.000 1.625 108 M HN 0.815 nan 8.290 nan 0.000 0.463 109 A N 5.263 128.450 122.820 0.612 0.000 2.386 109 A HA 0.560 5.082 4.320 0.336 0.000 0.248 109 A C 0.267 178.087 177.584 0.394 0.000 1.082 109 A CA -0.397 51.973 52.037 0.556 0.000 0.789 109 A CB 0.320 19.534 19.000 0.355 0.000 1.025 109 A HN 1.008 nan 8.150 nan 0.000 0.490 110 N N -1.316 117.592 118.700 0.346 0.000 3.020 110 N HA 0.545 5.487 4.740 0.336 0.000 0.248 110 N C -0.792 174.790 175.510 0.120 0.000 1.480 110 N CA -0.232 52.909 53.050 0.152 0.000 0.874 110 N CB 1.678 40.183 38.487 0.030 0.000 1.433 110 N HN 0.653 nan 8.380 nan 0.000 0.530 111 A N -0.268 122.588 122.820 0.060 0.000 2.749 111 A HA 0.696 5.218 4.320 0.336 0.000 0.299 111 A C 0.663 178.261 177.584 0.024 0.000 1.105 111 A CA 0.203 52.268 52.037 0.048 0.000 0.987 111 A CB -0.848 18.175 19.000 0.039 0.000 1.180 111 A HN 1.408 nan 8.150 nan 0.000 0.528 112 G N -0.103 108.700 108.800 0.005 0.000 2.384 112 G HA2 0.052 4.213 3.960 0.336 0.000 0.668 112 G HA3 0.052 4.213 3.960 0.336 0.000 0.668 112 G C -0.376 174.514 174.900 -0.015 0.000 1.280 112 G CA -0.480 44.615 45.100 -0.008 0.000 0.992 112 G HN 0.661 nan 8.290 nan 0.000 0.512 113 K N 0.601 120.999 120.400 -0.004 0.000 2.484 113 K HA 0.341 4.862 4.320 0.336 0.000 0.280 113 K C 0.099 176.702 176.600 0.004 0.000 1.013 113 K CA 1.007 57.304 56.287 0.016 0.000 1.029 113 K CB 0.021 32.537 32.500 0.026 0.000 0.902 113 K HN 0.629 nan 8.250 nan 0.000 0.481 114 D N 2.912 123.308 120.400 -0.006 0.000 2.716 114 D HA -0.131 4.711 4.640 0.336 0.000 0.239 114 D C -0.771 175.496 176.300 -0.054 0.000 1.125 114 D CA 1.266 55.240 54.000 -0.044 0.000 0.681 114 D CB -1.320 39.471 40.800 -0.014 0.000 1.070 114 D HN 0.649 nan 8.370 nan 0.000 0.432 115 T N -0.058 114.453 114.554 -0.070 0.000 3.487 115 T HA 0.077 4.629 4.350 0.336 0.000 0.287 115 T C 0.251 174.911 174.700 -0.068 0.000 1.004 115 T CA -0.524 61.550 62.100 -0.043 0.000 0.977 115 T CB 0.316 69.180 68.868 -0.006 0.000 1.180 115 T HN 0.090 nan 8.240 nan 0.000 0.490 116 N N 1.454 120.018 118.700 -0.225 0.000 2.497 116 N HA 0.387 5.328 4.740 0.336 0.000 0.271 116 N C 0.714 176.200 175.510 -0.041 0.000 1.142 116 N CA 0.181 53.053 53.050 -0.296 0.000 0.965 116 N CB 1.982 39.892 38.487 -0.962 0.000 1.077 116 N HN 0.467 nan 8.380 nan 0.000 0.462 117 G N 0.442 109.344 108.800 0.170 0.000 2.844 117 G HA2 0.049 4.210 3.960 0.336 0.000 0.204 117 G HA3 0.049 4.210 3.960 0.336 0.000 0.204 117 G C 0.656 175.793 174.900 0.396 0.000 1.815 117 G CA -0.005 45.269 45.100 0.290 0.000 0.739 117 G HN 0.517 nan 8.290 nan 0.000 0.807 118 S N -0.762 115.135 115.700 0.328 0.000 2.549 118 S HA 0.265 4.937 4.470 0.336 0.000 0.225 118 S C 0.711 175.691 174.600 0.634 0.000 1.039 118 S CA -0.151 58.351 58.200 0.503 0.000 0.942 118 S CB 0.166 63.673 63.200 0.513 0.000 0.881 118 S HN 0.401 nan 8.310 nan 0.000 0.503 119 Q N 1.385 121.422 119.800 0.394 0.000 2.332 119 Q HA 0.502 5.043 4.340 0.336 0.000 0.263 119 Q C -0.829 175.429 176.000 0.430 0.000 0.979 119 Q CA -0.113 55.875 55.803 0.308 0.000 0.885 119 Q CB 0.543 29.390 28.738 0.182 0.000 1.218 119 Q HN 0.663 nan 8.270 nan 0.000 0.405 120 F N 0.162 120.301 119.950 0.316 0.000 2.629 120 F HA 0.794 5.475 4.527 0.257 0.000 0.316 120 F C -1.222 174.767 175.800 0.314 0.000 1.081 120 F CA -1.693 56.496 58.000 0.316 0.000 0.954 120 F CB 1.081 40.267 39.000 0.310 0.000 1.337 120 F HN 0.409 nan 8.300 nan 0.000 0.474 121 F N -0.065 120.043 119.950 0.264 0.000 2.599 121 F HA 0.855 5.575 4.527 0.321 0.000 0.311 121 F C -1.760 174.171 175.800 0.218 0.000 1.076 121 F CA -1.976 56.099 58.000 0.125 0.000 0.937 121 F CB 1.549 40.509 39.000 -0.067 0.000 1.282 121 F HN 0.460 nan 8.300 nan 0.000 0.460 122 I N 2.500 123.264 120.570 0.324 0.000 2.382 122 I HA 0.304 4.675 4.170 0.336 0.000 0.286 122 I C 0.021 176.271 176.117 0.222 0.000 1.002 122 I CA -0.825 60.599 61.300 0.206 0.000 1.135 122 I CB 2.068 40.247 38.000 0.298 0.000 1.288 122 I HN 0.866 nan 8.210 nan 0.000 0.448 123 T N 0.721 115.406 114.554 0.218 0.000 2.918 123 T HA 0.145 4.696 4.350 0.336 0.000 0.302 123 T C 0.941 175.760 174.700 0.198 0.000 1.045 123 T CA -0.084 62.165 62.100 0.249 0.000 1.114 123 T CB 1.171 70.215 68.868 0.292 0.000 0.965 123 T HN 0.783 nan 8.240 nan 0.000 0.540 124 T N -1.494 113.173 114.554 0.188 0.000 3.040 124 T HA 0.420 4.972 4.350 0.336 0.000 0.266 124 T C 0.548 175.357 174.700 0.182 0.000 1.005 124 T CA 0.154 62.352 62.100 0.162 0.000 0.906 124 T CB -0.428 68.515 68.868 0.125 0.000 1.082 124 T HN 1.045 nan 8.240 nan 0.000 0.531 125 V N -2.517 117.530 119.914 0.221 0.000 3.182 125 V HA 0.637 4.958 4.120 0.336 0.000 0.308 125 V C -0.710 175.499 176.094 0.192 0.000 1.240 125 V CA -1.883 60.541 62.300 0.206 0.000 1.063 125 V CB 1.786 33.746 31.823 0.228 0.000 1.076 125 V HN 0.144 nan 8.190 nan 0.000 0.446 126 K N 1.287 121.780 120.400 0.156 0.000 2.416 126 K HA 0.386 4.907 4.320 0.336 0.000 0.283 126 K C 0.123 176.742 176.600 0.031 0.000 1.037 126 K CA 0.734 57.077 56.287 0.094 0.000 0.995 126 K CB 0.590 33.142 32.500 0.088 0.000 0.938 126 K HN 1.123 nan 8.250 nan 0.000 0.475 127 T N 1.452 115.908 114.554 -0.164 0.000 3.427 127 T HA 0.352 4.903 4.350 0.336 0.000 0.306 127 T C 0.726 174.987 174.700 -0.733 0.000 1.733 127 T CA -0.542 61.094 62.100 -0.773 0.000 1.599 127 T CB 1.175 69.528 68.868 -0.858 0.000 0.964 127 T HN 0.485 nan 8.240 nan 0.000 0.701 128 A N 1.310 123.968 122.820 -0.270 0.000 2.121 128 A HA 0.095 4.617 4.320 0.336 0.000 0.218 128 A C 1.644 179.178 177.584 -0.083 0.000 1.154 128 A CA 0.697 52.661 52.037 -0.122 0.000 0.679 128 A CB -0.961 18.045 19.000 0.009 0.000 0.795 128 A HN 1.058 nan 8.150 nan 0.000 0.458 129 W N -1.000 120.256 121.300 -0.074 0.000 2.825 129 W HA 0.193 5.056 4.660 0.338 0.000 0.243 129 W C 0.754 177.232 176.519 -0.068 0.000 1.293 129 W CA 0.440 57.739 57.345 -0.077 0.000 1.403 129 W CB -0.493 28.908 29.460 -0.099 0.000 1.134 129 W HN 0.124 nan 8.180 nan 0.000 0.666 130 L N 0.933 121.820 121.223 -0.560 0.000 2.585 130 L HA 0.145 4.686 4.340 0.336 0.000 0.226 130 L C 0.288 177.116 176.870 -0.070 0.000 1.113 130 L CA -0.236 54.381 54.840 -0.371 0.000 0.876 130 L CB -0.679 40.903 42.059 -0.795 0.000 1.072 130 L HN -0.244 nan 8.230 nan 0.000 0.468 131 D N 1.228 121.606 120.400 -0.036 0.000 2.455 131 D HA 0.223 5.064 4.640 0.336 0.000 0.241 131 D C 1.314 177.582 176.300 -0.054 0.000 1.138 131 D CA 1.361 55.409 54.000 0.080 0.000 0.877 131 D CB 1.110 41.906 40.800 -0.006 0.000 1.187 131 D HN 0.257 nan 8.370 nan 0.000 0.451 132 G N 2.046 110.763 108.800 -0.138 0.000 2.184 132 G HA2 -0.393 3.769 3.960 0.336 0.000 0.264 132 G HA3 -0.393 3.769 3.960 0.336 0.000 0.264 132 G C 1.093 175.286 174.900 -1.179 0.000 0.975 132 G CA 0.851 45.580 45.100 -0.618 0.000 0.642 132 G HN 0.521 nan 8.290 nan 0.000 0.536 133 K N -0.798 119.287 120.400 -0.525 0.000 2.474 133 K HA 0.269 4.790 4.320 0.336 0.000 0.202 133 K C 0.621 177.164 176.600 -0.095 0.000 1.248 133 K CA 0.155 56.230 56.287 -0.353 0.000 0.946 133 K CB 0.509 32.939 32.500 -0.117 0.000 1.102 133 K HN 0.527 nan 8.250 nan 0.000 0.541 134 H N 0.224 119.502 119.070 0.346 0.000 2.495 134 H HA 0.295 5.048 4.556 0.328 0.000 0.348 134 H C -0.883 174.786 175.328 0.569 0.000 1.113 134 H CA -0.878 55.478 56.048 0.513 0.000 1.195 134 H CB 2.076 32.186 29.762 0.579 0.000 1.521 134 H HN -0.248 nan 8.280 nan 0.000 0.509 135 V N 4.437 124.633 119.914 0.469 0.000 2.427 135 V HA 0.009 4.330 4.120 0.336 0.000 0.268 135 V C 0.511 176.760 176.094 0.259 0.000 1.046 135 V CA -0.374 62.068 62.300 0.236 0.000 0.970 135 V CB 0.735 32.566 31.823 0.012 0.000 1.001 135 V HN 0.407 nan 8.190 nan 0.000 0.476 136 V N 7.103 127.087 119.914 0.116 0.000 2.498 136 V HA 0.299 4.620 4.120 0.336 0.000 0.279 136 V C 0.472 176.691 176.094 0.209 0.000 1.048 136 V CA 0.077 62.378 62.300 0.002 0.000 0.967 136 V CB 0.880 32.576 31.823 -0.213 0.000 0.988 136 V HN 0.935 nan 8.190 nan 0.000 0.473 137 F N 1.763 121.746 119.950 0.055 0.000 2.915 137 F HA 0.807 5.536 4.527 0.337 0.000 0.347 137 F C 0.461 176.169 175.800 -0.155 0.000 1.104 137 F CA -0.031 58.006 58.000 0.062 0.000 1.126 137 F CB 0.194 39.159 39.000 -0.058 0.000 1.145 137 F HN 0.562 nan 8.300 nan 0.000 0.541 138 G N 0.621 109.013 108.800 -0.680 0.000 2.550 138 G HA2 0.517 4.679 3.960 0.336 0.000 0.293 138 G HA3 0.517 4.679 3.960 0.336 0.000 0.293 138 G C -2.332 172.145 174.900 -0.706 0.000 1.402 138 G CA -1.021 43.463 45.100 -1.027 0.000 0.784 138 G HN 0.178 nan 8.290 nan 0.000 0.482 139 K N 0.083 120.032 120.400 -0.752 0.000 2.525 139 K HA 0.510 5.031 4.320 0.336 0.000 0.254 139 K C -0.738 175.642 176.600 -0.367 0.000 0.934 139 K CA -0.646 55.222 56.287 -0.698 0.000 0.802 139 K CB 2.749 34.591 32.500 -1.098 0.000 1.295 139 K HN 0.356 nan 8.250 nan 0.000 0.433 140 V N 6.063 125.833 119.914 -0.239 0.000 2.493 140 V HA -0.026 4.296 4.120 0.336 0.000 0.292 140 V C 1.299 177.265 176.094 -0.212 0.000 1.016 140 V CA 0.545 62.718 62.300 -0.211 0.000 1.097 140 V CB 0.480 32.208 31.823 -0.159 0.000 0.947 140 V HN 0.754 nan 8.190 nan 0.000 0.479 141 L N 3.649 124.752 121.223 -0.200 0.000 2.470 141 L HA 0.354 4.896 4.340 0.336 0.000 0.219 141 L C 0.724 177.533 176.870 -0.102 0.000 1.071 141 L CA 0.601 55.375 54.840 -0.111 0.000 0.850 141 L CB 0.184 42.218 42.059 -0.041 0.000 1.040 141 L HN 0.651 nan 8.230 nan 0.000 0.475 142 E N -1.219 118.891 120.200 -0.150 0.000 2.390 142 E HA 0.467 5.019 4.350 0.336 0.000 0.277 142 E C -0.203 176.303 176.600 -0.157 0.000 0.939 142 E CA -0.150 56.177 56.400 -0.123 0.000 0.769 142 E CB 2.081 31.721 29.700 -0.100 0.000 1.251 142 E HN 0.043 nan 8.360 nan 0.000 0.450 143 G N 1.218 109.953 108.800 -0.109 0.000 2.137 143 G HA2 -0.307 3.854 3.960 0.336 0.000 0.237 143 G HA3 -0.307 3.854 3.960 0.336 0.000 0.237 143 G C 0.661 175.504 174.900 -0.096 0.000 1.002 143 G CA 0.552 45.590 45.100 -0.103 0.000 0.702 143 G HN 0.447 nan 8.290 nan 0.000 0.515 144 M N 1.244 120.797 119.600 -0.078 0.000 2.279 144 M HA 0.002 4.684 4.480 0.336 0.000 0.264 144 M C 2.511 178.794 176.300 -0.029 0.000 1.062 144 M CA 2.419 57.689 55.300 -0.049 0.000 1.099 144 M CB -0.277 32.306 32.600 -0.027 0.000 1.394 144 M HN 0.545 nan 8.290 nan 0.000 0.426 145 E N -0.941 119.243 120.200 -0.028 0.000 2.150 145 E HA -0.117 4.434 4.350 0.336 0.000 0.193 145 E C 1.767 178.356 176.600 -0.020 0.000 0.985 145 E CA 1.670 58.060 56.400 -0.017 0.000 0.814 145 E CB -1.013 28.679 29.700 -0.014 0.000 0.752 145 E HN 0.413 nan 8.360 nan 0.000 0.466 146 V N 1.579 121.474 119.914 -0.030 0.000 2.379 146 V HA -0.189 4.133 4.120 0.336 0.000 0.245 146 V C 2.784 178.853 176.094 -0.042 0.000 1.044 146 V CA 1.343 63.626 62.300 -0.029 0.000 1.036 146 V CB -0.395 31.414 31.823 -0.024 0.000 0.664 146 V HN 0.091 nan 8.190 nan 0.000 0.453 147 V N 0.242 120.128 119.914 -0.047 0.000 2.324 147 V HA -0.270 4.052 4.120 0.336 0.000 0.250 147 V C 2.715 178.787 176.094 -0.037 0.000 1.060 147 V CA 1.949 64.219 62.300 -0.050 0.000 1.042 147 V CB -0.820 30.994 31.823 -0.015 0.000 0.650 147 V HN 0.462 nan 8.190 nan 0.000 0.450 148 R N 0.168 120.659 120.500 -0.015 0.000 2.115 148 R HA -0.070 4.471 4.340 0.336 0.000 0.230 148 R C 2.237 178.533 176.300 -0.007 0.000 1.111 148 R CA 0.963 57.063 56.100 -0.000 0.000 0.976 148 R CB -0.433 29.873 30.300 0.010 0.000 0.870 148 R HN 0.558 nan 8.270 nan 0.000 0.445 149 K N 0.250 120.641 120.400 -0.015 0.000 2.057 149 K HA -0.048 4.473 4.320 0.336 0.000 0.206 149 K C 2.129 178.715 176.600 -0.023 0.000 1.050 149 K CA 1.193 57.472 56.287 -0.013 0.000 0.935 149 K CB -0.111 32.382 32.500 -0.012 0.000 0.715 149 K HN -0.067 nan 8.250 nan 0.000 0.439 150 V N 1.735 121.618 119.914 -0.053 0.000 2.307 150 V HA -0.231 4.090 4.120 0.336 0.000 0.245 150 V C 2.315 178.378 176.094 -0.052 0.000 1.045 150 V CA 1.754 64.006 62.300 -0.081 0.000 1.024 150 V CB -0.432 31.268 31.823 -0.206 0.000 0.651 150 V HN 0.393 nan 8.190 nan 0.000 0.449 151 E N 0.887 121.063 120.200 -0.041 0.000 2.171 151 E HA -0.251 4.300 4.350 0.336 0.000 0.197 151 E C 2.055 178.662 176.600 0.011 0.000 0.997 151 E CA 1.794 58.190 56.400 -0.007 0.000 0.810 151 E CB -0.069 29.639 29.700 0.014 0.000 0.738 151 E HN 0.743 nan 8.360 nan 0.000 0.467 152 S N -0.716 114.988 115.700 0.008 0.000 2.575 152 S HA 0.041 4.712 4.470 0.336 0.000 0.215 152 S C 0.818 175.427 174.600 0.014 0.000 0.966 152 S CA -0.114 58.096 58.200 0.016 0.000 0.911 152 S CB 0.344 63.553 63.200 0.016 0.000 0.780 152 S HN 0.051 nan 8.310 nan 0.000 0.514 153 T N 3.073 117.633 114.554 0.010 0.000 2.930 153 T HA 0.145 4.696 4.350 0.336 0.000 0.306 153 T C -0.002 174.710 174.700 0.020 0.000 1.045 153 T CA -0.097 62.011 62.100 0.014 0.000 1.134 153 T CB 0.145 69.021 68.868 0.013 0.000 0.961 153 T HN 0.335 nan 8.240 nan 0.000 0.545 154 K N 3.311 123.724 120.400 0.022 0.000 2.489 154 K HA 0.194 4.715 4.320 0.336 0.000 0.278 154 K C 0.596 177.213 176.600 0.027 0.000 1.000 154 K CA 0.088 56.389 56.287 0.023 0.000 1.012 154 K CB 0.390 32.903 32.500 0.022 0.000 0.903 154 K HN 0.774 nan 8.250 nan 0.000 0.485 155 T N -1.028 113.542 114.554 0.028 0.000 2.916 155 T HA 0.276 4.828 4.350 0.336 0.000 0.292 155 T C -0.365 174.352 174.700 0.029 0.000 1.064 155 T CA -1.187 60.931 62.100 0.031 0.000 1.011 155 T CB 1.541 70.428 68.868 0.032 0.000 1.152 155 T HN 0.571 nan 8.240 nan 0.000 0.510 156 D N 0.172 120.590 120.400 0.030 0.000 2.440 156 D HA 0.227 5.068 4.640 0.336 0.000 0.269 156 D C 1.653 177.969 176.300 0.027 0.000 1.249 156 D CA -0.089 53.927 54.000 0.027 0.000 1.055 156 D CB 0.074 40.891 40.800 0.028 0.000 1.104 156 D HN 0.573 nan 8.370 nan 0.000 0.561 157 S N -1.288 114.427 115.700 0.024 0.000 2.474 157 S HA -0.118 4.553 4.470 0.336 0.000 0.235 157 S C 1.194 175.810 174.600 0.026 0.000 0.997 157 S CA 0.267 58.480 58.200 0.022 0.000 0.949 157 S CB -0.318 62.893 63.200 0.018 0.000 0.766 157 S HN 0.429 nan 8.310 nan 0.000 0.517 158 R N 1.371 121.889 120.500 0.030 0.000 2.552 158 R HA 0.310 4.851 4.340 0.336 0.000 0.314 158 R C -0.352 175.973 176.300 0.042 0.000 1.041 158 R CA 0.272 56.393 56.100 0.036 0.000 1.076 158 R CB -0.307 30.015 30.300 0.037 0.000 1.290 158 R HN 0.238 nan 8.270 nan 0.000 0.563 159 D N 0.073 120.496 120.400 0.038 0.000 3.012 159 D HA -0.223 4.619 4.640 0.336 0.000 0.222 159 D C -0.326 175.995 176.300 0.035 0.000 1.167 159 D CA 1.040 55.061 54.000 0.036 0.000 0.854 159 D CB -0.563 40.259 40.800 0.037 0.000 1.107 159 D HN 0.372 nan 8.370 nan 0.000 0.421 160 K N 1.202 121.629 120.400 0.045 0.000 2.248 160 K HA 0.361 4.882 4.320 0.336 0.000 0.281 160 K C -2.695 173.936 176.600 0.052 0.000 1.054 160 K CA -1.560 54.761 56.287 0.057 0.000 0.903 160 K CB 1.234 33.773 32.500 0.066 0.000 1.077 160 K HN -0.293 nan 8.250 nan 0.000 0.474 161 P HA -0.089 nan 4.420 nan 0.000 0.264 161 P C 0.233 177.563 177.300 0.049 0.000 1.183 161 P CA 0.311 63.443 63.100 0.052 0.000 0.763 161 P CB 0.515 32.254 31.700 0.066 0.000 0.807 162 L N 1.596 122.843 121.223 0.040 0.000 2.240 162 L HA -0.028 4.514 4.340 0.336 0.000 0.211 162 L C 1.032 177.924 176.870 0.037 0.000 1.106 162 L CA 1.359 56.220 54.840 0.035 0.000 0.793 162 L CB -0.374 41.702 42.059 0.029 0.000 0.927 162 L HN 0.345 nan 8.230 nan 0.000 0.446 163 K N 0.331 120.754 120.400 0.039 0.000 2.206 163 K HA 0.215 4.736 4.320 0.336 0.000 0.264 163 K C -0.888 175.745 176.600 0.055 0.000 0.967 163 K CA -0.841 55.471 56.287 0.042 0.000 0.844 163 K CB 1.469 33.991 32.500 0.037 0.000 1.099 163 K HN -0.174 nan 8.250 nan 0.000 0.441 164 D N 1.760 122.195 120.400 0.058 0.000 2.458 164 D HA 0.032 4.874 4.640 0.336 0.000 0.243 164 D C -0.547 175.807 176.300 0.090 0.000 1.146 164 D CA 0.114 54.160 54.000 0.076 0.000 0.877 164 D CB 0.971 41.811 40.800 0.068 0.000 1.176 164 D HN 0.013 nan 8.370 nan 0.000 0.461 165 V N 4.786 124.777 119.914 0.128 0.000 2.334 165 V HA 0.275 4.597 4.120 0.336 0.000 0.281 165 V C 0.092 176.320 176.094 0.223 0.000 1.016 165 V CA -0.705 61.690 62.300 0.159 0.000 0.832 165 V CB 1.019 32.942 31.823 0.166 0.000 0.999 165 V HN 0.328 nan 8.190 nan 0.000 0.439 166 I N 5.281 125.955 120.570 0.174 0.000 2.530 166 I HA 0.471 4.842 4.170 0.336 0.000 0.297 166 I C 0.117 176.318 176.117 0.141 0.000 1.011 166 I CA -0.901 60.484 61.300 0.141 0.000 1.107 166 I CB 2.313 40.366 38.000 0.088 0.000 1.285 166 I HN 0.427 nan 8.210 nan 0.000 0.436 167 I N 4.642 125.258 120.570 0.076 0.000 2.329 167 I HA 0.118 4.490 4.170 0.336 0.000 0.295 167 I C 1.404 177.531 176.117 0.016 0.000 1.109 167 I CA -0.002 61.296 61.300 -0.003 0.000 1.297 167 I CB 1.011 38.860 38.000 -0.252 0.000 1.433 167 I HN 0.739 nan 8.210 nan 0.000 0.509 168 A N 4.426 127.284 122.820 0.064 0.000 1.968 168 A HA -0.046 4.476 4.320 0.336 0.000 0.217 168 A C 0.665 178.288 177.584 0.064 0.000 1.169 168 A CA 1.201 53.275 52.037 0.063 0.000 0.638 168 A CB -0.058 18.987 19.000 0.075 0.000 0.812 168 A HN 0.675 nan 8.150 nan 0.000 0.446 169 D N -3.052 117.402 120.400 0.091 0.000 2.623 169 D HA 0.526 5.367 4.640 0.336 0.000 0.241 169 D C -1.206 175.157 176.300 0.103 0.000 1.241 169 D CA 0.200 54.267 54.000 0.111 0.000 0.788 169 D CB 1.849 42.763 40.800 0.190 0.000 1.413 169 D HN 0.522 nan 8.370 nan 0.000 0.429 170 C N 0.265 119.551 119.300 -0.023 0.000 3.312 170 C HA 1.102 5.763 4.460 0.336 0.000 0.332 170 C C -0.029 174.608 174.990 -0.588 0.000 1.340 170 C CA -0.097 58.749 59.018 -0.286 0.000 1.265 170 C CB 1.129 28.855 27.740 -0.024 0.000 1.563 170 C HN 0.892 nan 8.230 nan 0.000 0.471 171 G N 0.738 108.945 108.800 -0.988 0.000 2.320 171 G HA2 0.635 4.796 3.960 0.336 0.000 0.296 171 G HA3 0.635 4.796 3.960 0.336 0.000 0.296 171 G C -1.952 172.720 174.900 -0.380 0.000 1.306 171 G CA -0.332 44.406 45.100 -0.603 0.000 0.836 171 G HN 1.320 nan 8.290 nan 0.000 0.517 172 K N -1.186 119.204 120.400 -0.017 0.000 2.166 172 K HA 0.866 5.388 4.320 0.336 0.000 0.245 172 K C -1.007 175.717 176.600 0.206 0.000 0.967 172 K CA -0.933 55.406 56.287 0.086 0.000 0.863 172 K CB 2.401 34.919 32.500 0.030 0.000 1.107 172 K HN 0.387 nan 8.250 nan 0.000 0.436 173 I N 2.069 122.742 120.570 0.171 0.000 2.478 173 I HA 0.160 4.531 4.170 0.336 0.000 0.287 173 I C -0.296 175.876 176.117 0.092 0.000 1.042 173 I CA -0.932 60.450 61.300 0.137 0.000 1.067 173 I CB 2.005 40.088 38.000 0.138 0.000 1.233 173 I HN 0.634 nan 8.210 nan 0.000 0.431 174 E N 5.009 125.251 120.200 0.070 0.000 2.404 174 E HA 0.243 4.795 4.350 0.336 0.000 0.261 174 E C -0.740 175.903 176.600 0.072 0.000 1.074 174 E CA -0.175 56.261 56.400 0.059 0.000 0.917 174 E CB 2.023 31.749 29.700 0.043 0.000 0.965 174 E HN 0.203 nan 8.360 nan 0.000 0.433 175 V N 3.674 123.636 119.914 0.079 0.000 2.376 175 V HA 0.025 4.347 4.120 0.336 0.000 0.287 175 V C 1.036 177.188 176.094 0.097 0.000 1.015 175 V CA -0.479 61.892 62.300 0.118 0.000 0.834 175 V CB 1.405 33.319 31.823 0.153 0.000 1.001 175 V HN 0.558 nan 8.190 nan 0.000 0.428 176 E N 2.682 122.934 120.200 0.085 0.000 2.106 176 E HA -0.021 4.530 4.350 0.336 0.000 0.192 176 E C 0.314 176.958 176.600 0.073 0.000 0.984 176 E CA 0.922 57.359 56.400 0.062 0.000 0.806 176 E CB 0.246 29.971 29.700 0.043 0.000 0.750 176 E HN 0.451 nan 8.360 nan 0.000 0.458 177 K N 1.359 121.823 120.400 0.106 0.000 2.575 177 K HA 0.346 4.867 4.320 0.336 0.000 0.236 177 K C -2.643 174.083 176.600 0.210 0.000 0.976 177 K CA -1.947 54.411 56.287 0.119 0.000 0.985 177 K CB 1.746 34.301 32.500 0.092 0.000 1.198 177 K HN -0.112 nan 8.250 nan 0.000 0.464 178 P HA -0.056 nan 4.420 nan 0.000 0.263 178 P C -0.715 176.704 177.300 0.197 0.000 1.175 178 P CA 0.332 63.504 63.100 0.120 0.000 0.761 178 P CB 0.109 31.834 31.700 0.042 0.000 0.794 179 F N -0.136 119.842 119.950 0.048 0.000 2.578 179 F HA 0.789 5.519 4.527 0.337 0.000 0.311 179 F C -0.591 175.244 175.800 0.058 0.000 1.094 179 F CA -1.830 56.195 58.000 0.041 0.000 0.923 179 F CB 1.028 40.045 39.000 0.027 0.000 1.230 179 F HN 0.296 nan 8.300 nan 0.000 0.450 180 A N 4.102 127.018 122.820 0.160 0.000 2.354 180 A HA 0.706 5.228 4.320 0.336 0.000 0.269 180 A C -0.129 177.540 177.584 0.142 0.000 1.109 180 A CA -0.523 51.558 52.037 0.073 0.000 0.800 180 A CB 0.128 19.156 19.000 0.048 0.000 1.045 180 A HN 0.992 nan 8.150 nan 0.000 0.489 181 I N -0.979 119.637 120.570 0.077 0.000 3.100 181 I HA 0.862 5.234 4.170 0.336 0.000 0.312 181 I C 0.311 176.462 176.117 0.057 0.000 1.063 181 I CA -1.261 60.104 61.300 0.108 0.000 1.031 181 I CB 1.894 39.968 38.000 0.123 0.000 1.243 181 I HN 0.612 nan 8.210 nan 0.000 0.483 182 A N 1.814 124.678 122.820 0.074 0.000 2.322 182 A HA 0.412 4.934 4.320 0.336 0.000 0.269 182 A C -0.016 177.601 177.584 0.055 0.000 1.094 182 A CA -0.595 51.465 52.037 0.038 0.000 0.807 182 A CB 0.217 19.246 19.000 0.048 0.000 1.047 182 A HN 0.741 nan 8.150 nan 0.000 0.487 183 K N 1.705 122.013 120.400 -0.153 0.000 2.307 183 K HA 0.204 4.725 4.320 0.336 0.000 0.240 183 K C -0.076 176.283 176.600 -0.401 0.000 1.214 183 K CA 0.134 56.065 56.287 -0.594 0.000 1.149 183 K CB -0.141 31.796 32.500 -0.939 0.000 1.668 183 K HN 0.849 nan 8.250 nan 0.000 0.314 184 E N 0.000 120.231 120.200 0.051 0.000 2.725 184 E HA 0.000 4.551 4.350 0.336 0.000 0.291 184 E CA 0.000 56.501 56.400 0.168 0.000 0.976 184 E CB 0.000 29.761 29.700 0.101 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440