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 3lgs_1_A DATA FIRST_RESID 22 DATA SEQUENCE ILRPISSVVF VIAMQAEALP LVNKFGLSET TDSPLGKGLP WVLYHGVHKD DATA SEQUENCE LRINVVCPGR DAALGIDSVG TVPASLITFA SIQALKPDII INAGTCGGFK DATA SEQUENCE VKGANIGDVF LVSDVVFHDR RIPIPMFDLY GVGLRQAFST PNLLKELNLK DATA SEQUENCE IGRLSTGDSL DMSTQDETLI IANDATLKDM EGAAVAYVAD LLKIPVVFLK DATA SEQUENCE AVTDLVDGDK PTAEEFLQNL TVVTAALEGT ATKVINFING RNLSDL 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.112 176.117 -0.009 0.000 1.063 22 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 22 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 23 L N 4.694 125.913 121.223 -0.007 0.000 2.453 23 L HA 0.551 4.867 4.340 -0.040 0.000 0.261 23 L C 0.076 176.940 176.870 -0.011 0.000 1.179 23 L CA -0.193 54.642 54.840 -0.008 0.000 0.813 23 L CB 0.867 42.926 42.059 -0.001 0.000 1.110 23 L HN 0.557 nan 8.230 nan 0.000 0.466 24 R N 1.150 121.641 120.500 -0.015 0.000 2.739 24 R HA 0.425 4.742 4.340 -0.040 0.000 0.271 24 R C -2.558 173.728 176.300 -0.023 0.000 1.010 24 R CA -1.635 54.454 56.100 -0.019 0.000 0.897 24 R CB 1.770 32.057 30.300 -0.022 0.000 1.236 24 R HN 0.380 nan 8.270 nan 0.000 0.466 25 P HA 0.032 nan 4.420 nan 0.000 0.267 25 P C -0.148 177.130 177.300 -0.037 0.000 1.200 25 P CA 0.171 63.252 63.100 -0.032 0.000 0.772 25 P CB 0.445 32.125 31.700 -0.034 0.000 0.855 26 I N 1.726 122.269 120.570 -0.044 0.000 2.906 26 I HA -0.179 3.967 4.170 -0.040 0.000 0.301 26 I C 1.683 177.773 176.117 -0.046 0.000 1.221 26 I CA 0.914 62.181 61.300 -0.055 0.000 1.435 26 I CB -0.039 37.923 38.000 -0.064 0.000 1.345 26 I HN 0.474 nan 8.210 nan 0.000 0.558 27 S N 2.585 118.256 115.700 -0.048 0.000 2.520 27 S HA 0.140 4.586 4.470 -0.040 0.000 0.219 27 S C 0.487 175.066 174.600 -0.035 0.000 1.028 27 S CA -0.191 57.987 58.200 -0.036 0.000 0.921 27 S CB 0.630 63.809 63.200 -0.034 0.000 0.844 27 S HN 0.597 nan 8.310 nan 0.000 0.495 28 S N 0.505 116.174 115.700 -0.051 0.000 2.614 28 S HA 0.679 5.126 4.470 -0.040 0.000 0.275 28 S C -1.450 173.103 174.600 -0.078 0.000 1.161 28 S CA -0.436 57.735 58.200 -0.050 0.000 0.969 28 S CB 1.662 64.833 63.200 -0.049 0.000 1.059 28 S HN 0.249 nan 8.310 nan 0.000 0.482 29 V N 4.629 124.500 119.914 -0.071 0.000 2.604 29 V HA 0.624 4.721 4.120 -0.040 0.000 0.305 29 V C -0.487 175.548 176.094 -0.099 0.000 1.043 29 V CA -0.706 61.516 62.300 -0.130 0.000 0.888 29 V CB 1.977 33.698 31.823 -0.170 0.000 0.995 29 V HN 0.707 nan 8.190 nan 0.000 0.429 30 V N 4.642 124.460 119.914 -0.160 0.000 2.398 30 V HA 0.493 4.589 4.120 -0.040 0.000 0.286 30 V C -0.640 175.332 176.094 -0.202 0.000 1.026 30 V CA -0.422 61.820 62.300 -0.097 0.000 0.868 30 V CB 1.500 33.273 31.823 -0.083 0.000 0.982 30 V HN 0.662 nan 8.190 nan 0.000 0.443 31 F N 3.665 123.579 119.950 -0.059 0.000 2.408 31 F HA 0.508 5.009 4.527 -0.042 0.000 0.344 31 F C 0.238 176.012 175.800 -0.042 0.000 1.112 31 F CA -0.437 57.530 58.000 -0.055 0.000 1.096 31 F CB 1.750 40.727 39.000 -0.039 0.000 1.129 31 F HN 0.159 nan 8.300 nan 0.000 0.486 32 V N 6.157 126.135 119.914 0.107 0.000 2.313 32 V HA 0.395 4.491 4.120 -0.040 0.000 0.278 32 V C -0.109 176.044 176.094 0.098 0.000 1.017 32 V CA -0.543 61.790 62.300 0.056 0.000 0.823 32 V CB 0.878 32.689 31.823 -0.020 0.000 1.010 32 V HN 0.514 nan 8.190 nan 0.000 0.443 33 I N 3.479 124.109 120.570 0.100 0.000 2.418 33 I HA 0.469 4.616 4.170 -0.040 0.000 0.287 33 I C 1.148 177.311 176.117 0.076 0.000 1.008 33 I CA -0.564 60.795 61.300 0.100 0.000 1.104 33 I CB 2.093 40.151 38.000 0.097 0.000 1.264 33 I HN 0.588 nan 8.210 nan 0.000 0.438 34 A N 6.959 129.823 122.820 0.074 0.000 1.968 34 A HA 0.166 4.463 4.320 -0.040 0.000 0.217 34 A C 0.954 178.586 177.584 0.081 0.000 1.169 34 A CA 1.010 53.086 52.037 0.066 0.000 0.638 34 A CB -0.001 19.037 19.000 0.064 0.000 0.812 34 A HN 0.678 nan 8.150 nan 0.000 0.446 35 M N -0.918 118.737 119.600 0.091 0.000 2.294 35 M HA 0.255 4.711 4.480 -0.040 0.000 0.335 35 M C 0.624 176.975 176.300 0.085 0.000 1.079 35 M CA -0.322 55.035 55.300 0.094 0.000 0.982 35 M CB 1.930 34.594 32.600 0.107 0.000 1.651 35 M HN 0.301 nan 8.290 nan 0.000 0.437 36 Q N 2.051 121.907 119.800 0.092 0.000 2.096 36 Q HA -0.165 4.151 4.340 -0.040 0.000 0.204 36 Q C 1.912 177.944 176.000 0.053 0.000 0.982 36 Q CA 2.323 58.188 55.803 0.103 0.000 0.850 36 Q CB 0.114 28.925 28.738 0.122 0.000 0.901 36 Q HN 0.962 nan 8.270 nan 0.000 0.422 37 A N 0.582 123.425 122.820 0.037 0.000 1.972 37 A HA -0.221 4.075 4.320 -0.040 0.000 0.219 37 A C 1.656 179.235 177.584 -0.008 0.000 1.169 37 A CA 1.570 53.610 52.037 0.006 0.000 0.635 37 A CB -0.377 18.623 19.000 0.000 0.000 0.810 37 A HN 0.456 nan 8.150 nan 0.000 0.446 38 E N -0.435 119.772 120.200 0.012 0.000 2.208 38 E HA 0.001 4.327 4.350 -0.040 0.000 0.193 38 E C 2.155 178.735 176.600 -0.033 0.000 0.988 38 E CA 0.717 57.120 56.400 0.005 0.000 0.828 38 E CB -0.173 29.552 29.700 0.043 0.000 0.763 38 E HN 0.639 nan 8.360 nan 0.000 0.478 39 A N 0.988 123.786 122.820 -0.037 0.000 1.935 39 A HA -0.026 4.270 4.320 -0.040 0.000 0.214 39 A C 2.128 179.582 177.584 -0.216 0.000 1.178 39 A CA 0.433 52.406 52.037 -0.107 0.000 0.640 39 A CB -0.350 18.637 19.000 -0.022 0.000 0.825 39 A HN 0.090 nan 8.150 nan 0.000 0.447 40 L N -0.337 120.779 121.223 -0.180 0.000 2.042 40 L HA -0.129 4.187 4.340 -0.040 0.000 0.210 40 L C -0.505 176.264 176.870 -0.167 0.000 1.076 40 L CA 1.509 56.221 54.840 -0.214 0.000 0.749 40 L CB -1.639 40.348 42.059 -0.120 0.000 0.893 40 L HN 0.228 nan 8.230 nan 0.000 0.432 41 P HA -0.197 nan 4.420 nan 0.000 0.216 41 P C 1.762 179.006 177.300 -0.093 0.000 1.150 41 P CA 1.165 64.211 63.100 -0.091 0.000 0.837 41 P CB 0.082 31.741 31.700 -0.067 0.000 0.786 42 L N -0.907 120.241 121.223 -0.124 0.000 2.072 42 L HA -0.090 4.226 4.340 -0.040 0.000 0.205 42 L C 2.274 179.103 176.870 -0.069 0.000 1.079 42 L CA 1.565 56.341 54.840 -0.107 0.000 0.752 42 L CB -1.203 40.682 42.059 -0.290 0.000 0.906 42 L HN -0.188 nan 8.230 nan 0.000 0.436 43 V N 0.124 119.915 119.914 -0.206 0.000 2.287 43 V HA -0.313 3.784 4.120 -0.040 0.000 0.248 43 V C 2.376 178.414 176.094 -0.093 0.000 1.053 43 V CA 1.903 64.065 62.300 -0.231 0.000 1.027 43 V CB -0.752 30.736 31.823 -0.557 0.000 0.646 43 V HN 0.498 nan 8.190 nan 0.000 0.447 44 N N 0.203 118.842 118.700 -0.103 0.000 2.084 44 N HA -0.178 4.538 4.740 -0.040 0.000 0.190 44 N C 1.846 177.314 175.510 -0.070 0.000 1.030 44 N CA 1.452 54.460 53.050 -0.070 0.000 0.849 44 N CB -0.435 38.007 38.487 -0.074 0.000 1.012 44 N HN 0.364 nan 8.380 nan 0.000 0.423 45 K N 0.317 120.660 120.400 -0.094 0.000 2.074 45 K HA -0.048 4.248 4.320 -0.040 0.000 0.209 45 K C 0.998 177.365 176.600 -0.389 0.000 1.048 45 K CA 1.358 57.498 56.287 -0.244 0.000 0.926 45 K CB -0.309 32.032 32.500 -0.265 0.000 0.713 45 K HN 0.158 nan 8.250 nan 0.000 0.444 46 F N -0.729 119.165 119.950 -0.094 0.000 2.653 46 F HA 0.306 4.808 4.527 -0.041 0.000 0.304 46 F C 1.026 176.834 175.800 0.013 0.000 1.092 46 F CA 0.141 58.104 58.000 -0.060 0.000 1.279 46 F CB 0.729 39.667 39.000 -0.103 0.000 1.044 46 F HN 0.178 nan 8.300 nan 0.000 0.564 47 G N 1.975 110.837 108.800 0.104 0.000 2.323 47 G HA2 -0.307 3.629 3.960 -0.040 0.000 0.292 47 G HA3 -0.307 3.629 3.960 -0.040 0.000 0.292 47 G C 0.101 175.077 174.900 0.127 0.000 1.040 47 G CA -0.085 45.068 45.100 0.089 0.000 0.942 47 G HN 0.321 nan 8.290 nan 0.000 0.506 48 L N 0.295 121.596 121.223 0.129 0.000 2.436 48 L HA 0.571 4.887 4.340 -0.040 0.000 0.265 48 L C 0.939 177.915 176.870 0.176 0.000 1.168 48 L CA -0.204 54.738 54.840 0.169 0.000 0.815 48 L CB 1.188 43.338 42.059 0.152 0.000 1.109 48 L HN 0.361 nan 8.230 nan 0.000 0.462 49 S N -0.215 115.623 115.700 0.230 0.000 2.568 49 S HA 0.355 4.801 4.470 -0.040 0.000 0.302 49 S C -0.667 174.006 174.600 0.121 0.000 1.082 49 S CA -1.019 57.296 58.200 0.191 0.000 1.009 49 S CB 1.956 65.253 63.200 0.162 0.000 1.069 49 S HN 0.605 nan 8.310 nan 0.000 0.500 50 E N 1.896 122.158 120.200 0.104 0.000 2.324 50 E HA 0.172 4.498 4.350 -0.040 0.000 0.271 50 E C 0.098 176.576 176.600 -0.203 0.000 1.028 50 E CA -0.379 55.955 56.400 -0.111 0.000 0.890 50 E CB 0.441 30.095 29.700 -0.077 0.000 1.004 50 E HN 0.710 nan 8.360 nan 0.000 0.431 51 T N 1.556 115.893 114.554 -0.362 0.000 2.916 51 T HA 0.021 4.347 4.350 -0.040 0.000 0.303 51 T C 1.087 175.712 174.700 -0.124 0.000 1.025 51 T CA 0.033 61.958 62.100 -0.292 0.000 1.142 51 T CB 1.279 69.973 68.868 -0.290 0.000 0.947 51 T HN 0.568 nan 8.240 nan 0.000 0.544 52 T N -1.812 112.714 114.554 -0.047 0.000 3.001 52 T HA 0.080 4.406 4.350 -0.040 0.000 0.251 52 T C 1.030 175.726 174.700 -0.006 0.000 1.040 52 T CA 0.198 62.286 62.100 -0.020 0.000 0.985 52 T CB -0.025 68.844 68.868 0.002 0.000 1.011 52 T HN 0.734 nan 8.240 nan 0.000 0.509 53 D N 1.253 121.658 120.400 0.009 0.000 2.319 53 D HA 0.088 4.704 4.640 -0.040 0.000 0.230 53 D C 0.213 176.519 176.300 0.011 0.000 1.094 53 D CA -0.120 53.891 54.000 0.019 0.000 0.856 53 D CB -0.582 40.242 40.800 0.041 0.000 0.915 53 D HN 0.223 nan 8.370 nan 0.000 0.517 54 S N 1.280 116.979 115.700 -0.002 0.000 3.447 54 S HA -0.119 4.327 4.470 -0.040 0.000 0.371 54 S C -1.663 172.950 174.600 0.021 0.000 0.951 54 S CA 0.347 58.547 58.200 -0.000 0.000 1.269 54 S CB -0.748 62.442 63.200 -0.016 0.000 0.919 54 S HN 0.397 nan 8.310 nan 0.000 0.516 55 P HA 0.018 nan 4.420 nan 0.000 0.226 55 P C 0.960 178.300 177.300 0.067 0.000 1.153 55 P CA 0.744 63.873 63.100 0.049 0.000 0.777 55 P CB 0.107 31.843 31.700 0.058 0.000 0.794 56 L N -2.770 118.515 121.223 0.104 0.000 2.640 56 L HA 0.450 4.766 4.340 -0.040 0.000 0.230 56 L C 0.843 177.793 176.870 0.134 0.000 1.123 56 L CA -0.023 54.927 54.840 0.184 0.000 0.900 56 L CB -0.318 41.965 42.059 0.373 0.000 1.146 56 L HN 0.003 nan 8.230 nan 0.000 0.484 57 G N 0.548 109.370 108.800 0.038 0.000 2.402 57 G HA2 -0.055 3.881 3.960 -0.040 0.000 0.666 57 G HA3 -0.055 3.881 3.960 -0.040 0.000 0.666 57 G C -1.139 173.707 174.900 -0.088 0.000 1.402 57 G CA -0.989 44.092 45.100 -0.033 0.000 0.920 57 G HN -0.042 nan 8.290 nan 0.000 0.651 58 K N -0.110 120.240 120.400 -0.084 0.000 2.118 58 K HA 0.567 4.863 4.320 -0.040 0.000 0.264 58 K C 1.274 177.797 176.600 -0.128 0.000 1.000 58 K CA 0.379 56.613 56.287 -0.088 0.000 0.929 58 K CB 1.375 33.841 32.500 -0.056 0.000 1.021 58 K HN 2.152 nan 8.250 nan 0.000 0.463 59 G N 1.307 110.037 108.800 -0.117 0.000 2.176 59 G HA2 -0.254 3.682 3.960 -0.040 0.000 0.252 59 G HA3 -0.254 3.682 3.960 -0.040 0.000 0.252 59 G C -0.276 174.510 174.900 -0.190 0.000 1.024 59 G CA 0.035 45.061 45.100 -0.124 0.000 0.755 59 G HN 0.363 nan 8.290 nan 0.000 0.507 60 L N -0.270 120.797 121.223 -0.260 0.000 2.330 60 L HA 0.581 4.897 4.340 -0.040 0.000 0.271 60 L C -0.586 176.126 176.870 -0.264 0.000 1.013 60 L CA -2.116 52.469 54.840 -0.424 0.000 0.816 60 L CB 1.766 43.297 42.059 -0.880 0.000 1.287 60 L HN -0.051 nan 8.230 nan 0.000 0.435 61 P HA -0.006 nan 4.420 nan 0.000 0.249 61 P C -0.470 176.913 177.300 0.138 0.000 1.229 61 P CA -0.006 63.087 63.100 -0.012 0.000 0.788 61 P CB 0.158 31.885 31.700 0.044 0.000 1.072 62 W N 1.165 122.458 121.300 -0.011 0.000 2.257 62 W HA 0.148 4.791 4.660 -0.028 0.000 0.337 62 W C 0.226 176.705 176.519 -0.068 0.000 1.321 62 W CA -0.601 56.732 57.345 -0.021 0.000 1.267 62 W CB -0.225 29.231 29.460 -0.007 0.000 1.187 62 W HN -0.313 nan 8.180 nan 0.000 0.565 63 V N 5.524 125.513 119.914 0.124 0.000 2.448 63 V HA 0.402 4.498 4.120 -0.040 0.000 0.295 63 V C -0.544 175.417 176.094 -0.221 0.000 1.025 63 V CA -1.028 61.204 62.300 -0.113 0.000 0.859 63 V CB 1.387 33.106 31.823 -0.173 0.000 0.988 63 V HN 0.300 nan 8.190 nan 0.000 0.431 64 L N 5.971 126.992 121.223 -0.338 0.000 2.362 64 L HA 0.685 5.001 4.340 -0.040 0.000 0.275 64 L C -1.438 175.141 176.870 -0.484 0.000 0.998 64 L CA -0.223 54.449 54.840 -0.281 0.000 0.820 64 L CB 1.622 43.614 42.059 -0.110 0.000 1.270 64 L HN 0.554 nan 8.230 nan 0.000 0.415 65 Y N 3.860 124.129 120.300 -0.052 0.000 2.364 65 Y HA 0.661 5.205 4.550 -0.009 0.000 0.340 65 Y C -0.283 175.614 175.900 -0.005 0.000 0.975 65 Y CA -0.630 57.425 58.100 -0.074 0.000 1.089 65 Y CB 1.380 39.830 38.460 -0.017 0.000 1.192 65 Y HN 0.734 nan 8.280 nan 0.000 0.454 66 H N -0.100 119.075 119.070 0.174 0.000 2.821 66 H HA 0.956 5.495 4.556 -0.028 0.000 0.373 66 H C -0.450 174.945 175.328 0.111 0.000 1.165 66 H CA -2.072 54.047 56.048 0.118 0.000 1.154 66 H CB 1.759 31.566 29.762 0.075 0.000 1.765 66 H HN 0.835 nan 8.280 nan 0.000 0.549 67 G N -0.458 108.495 108.800 0.255 0.000 2.548 67 G HA2 0.496 4.432 3.960 -0.040 0.000 0.301 67 G HA3 0.496 4.432 3.960 -0.040 0.000 0.301 67 G C -1.931 173.031 174.900 0.103 0.000 1.349 67 G CA -0.536 44.662 45.100 0.163 0.000 0.792 67 G HN 0.636 nan 8.290 nan 0.000 0.481 68 V N 0.618 120.597 119.914 0.108 0.000 2.482 68 V HA 0.479 4.576 4.120 -0.040 0.000 0.295 68 V C -1.121 175.074 176.094 0.168 0.000 1.026 68 V CA -0.643 61.714 62.300 0.095 0.000 0.856 68 V CB 1.369 33.215 31.823 0.038 0.000 1.001 68 V HN 0.900 nan 8.190 nan 0.000 0.424 69 H N 5.102 124.228 119.070 0.093 0.000 2.595 69 H HA 0.529 5.061 4.556 -0.040 0.000 0.313 69 H C 0.527 175.913 175.328 0.095 0.000 1.023 69 H CA -0.083 56.055 56.048 0.149 0.000 1.218 69 H CB 0.526 30.463 29.762 0.293 0.000 1.403 69 H HN 0.742 nan 8.280 nan 0.000 0.477 70 K N 1.986 122.247 120.400 -0.231 0.000 1.692 70 K HA -0.274 4.023 4.320 -0.040 0.000 0.132 70 K C 0.082 176.656 176.600 -0.043 0.000 1.028 70 K CA 2.145 58.341 56.287 -0.152 0.000 0.304 70 K CB -0.954 31.443 32.500 -0.171 0.000 0.686 70 K HN 0.732 nan 8.250 nan 0.000 0.815 71 D N 1.258 121.649 120.400 -0.016 0.000 2.328 71 D HA 0.138 4.755 4.640 -0.040 0.000 0.221 71 D C 0.011 176.313 176.300 0.003 0.000 1.072 71 D CA 0.494 54.488 54.000 -0.010 0.000 0.850 71 D CB 0.148 40.939 40.800 -0.015 0.000 0.922 71 D HN 0.109 nan 8.370 nan 0.000 0.516 72 L N 1.101 122.340 121.223 0.027 0.000 2.349 72 L HA 0.349 4.665 4.340 -0.040 0.000 0.278 72 L C 0.079 176.971 176.870 0.036 0.000 0.996 72 L CA -0.666 54.191 54.840 0.028 0.000 0.825 72 L CB 2.406 44.491 42.059 0.043 0.000 1.243 72 L HN -0.390 nan 8.230 nan 0.000 0.412 73 R N 3.825 124.333 120.500 0.015 0.000 2.340 73 R HA 0.521 4.837 4.340 -0.040 0.000 0.300 73 R C -0.857 175.461 176.300 0.030 0.000 1.069 73 R CA -0.116 55.996 56.100 0.020 0.000 0.984 73 R CB 0.900 31.201 30.300 0.000 0.000 1.003 73 R HN 0.459 nan 8.270 nan 0.000 0.459 74 I N 3.148 123.754 120.570 0.059 0.000 2.389 74 I HA 0.243 4.389 4.170 -0.040 0.000 0.288 74 I C -0.448 175.748 176.117 0.131 0.000 0.999 74 I CA -0.639 60.705 61.300 0.075 0.000 1.129 74 I CB 1.625 39.634 38.000 0.016 0.000 1.288 74 I HN 0.444 nan 8.210 nan 0.000 0.444 75 N N 5.918 124.702 118.700 0.140 0.000 2.372 75 N HA 0.486 5.202 4.740 -0.040 0.000 0.291 75 N C -1.060 174.575 175.510 0.207 0.000 1.024 75 N CA -0.414 52.734 53.050 0.163 0.000 0.873 75 N CB 2.976 41.531 38.487 0.113 0.000 1.206 75 N HN 0.161 nan 8.380 nan 0.000 0.486 76 V N 2.093 122.140 119.914 0.221 0.000 2.409 76 V HA 0.363 4.459 4.120 -0.040 0.000 0.291 76 V C -0.079 176.150 176.094 0.225 0.000 1.020 76 V CA -0.798 61.649 62.300 0.246 0.000 0.848 76 V CB 1.973 33.911 31.823 0.192 0.000 0.990 76 V HN 0.328 nan 8.190 nan 0.000 0.430 77 V N 5.536 125.540 119.914 0.149 0.000 2.555 77 V HA 0.680 4.776 4.120 -0.040 0.000 0.302 77 V C -0.519 175.607 176.094 0.054 0.000 1.038 77 V CA -0.107 62.231 62.300 0.063 0.000 0.887 77 V CB 1.658 33.474 31.823 -0.011 0.000 0.991 77 V HN 1.063 nan 8.190 nan 0.000 0.434 78 C N 7.246 126.570 119.300 0.040 0.000 2.634 78 C HA 0.525 4.961 4.460 -0.040 0.000 0.313 78 C C -1.461 173.525 174.990 -0.007 0.000 1.198 78 C CA -0.936 58.108 59.018 0.044 0.000 1.605 78 C CB 2.310 30.125 27.740 0.126 0.000 2.196 78 C HN 0.769 nan 8.230 nan 0.000 0.486 79 P HA 0.114 nan 4.420 nan 0.000 0.234 79 P C 0.645 178.085 177.300 0.233 0.000 1.167 79 P CA 1.535 64.618 63.100 -0.028 0.000 0.763 79 P CB 0.067 31.761 31.700 -0.009 0.000 0.835 80 G N 0.548 109.454 108.800 0.177 0.000 2.730 80 G HA2 -0.200 3.736 3.960 -0.040 0.000 0.686 80 G HA3 -0.200 3.736 3.960 -0.040 0.000 0.686 80 G C -0.990 173.993 174.900 0.138 0.000 1.343 80 G CA -0.941 44.266 45.100 0.179 0.000 0.826 80 G HN 0.266 nan 8.290 nan 0.000 0.582 81 R N 0.429 120.993 120.500 0.106 0.000 2.340 81 R HA 0.415 4.731 4.340 -0.040 0.000 0.300 81 R C 0.434 176.780 176.300 0.077 0.000 1.069 81 R CA -0.226 55.924 56.100 0.084 0.000 0.984 81 R CB 0.743 31.083 30.300 0.067 0.000 1.003 81 R HN 0.721 nan 8.270 nan 0.000 0.459 82 D N 1.453 121.897 120.400 0.072 0.000 2.400 82 D HA 0.026 4.643 4.640 -0.040 0.000 0.238 82 D C 0.862 177.188 176.300 0.044 0.000 1.157 82 D CA 0.406 54.444 54.000 0.062 0.000 0.889 82 D CB 1.045 41.880 40.800 0.059 0.000 1.199 82 D HN 0.551 nan 8.370 nan 0.000 0.436 83 A N 3.070 125.910 122.820 0.034 0.000 1.969 83 A HA 0.031 4.327 4.320 -0.040 0.000 0.218 83 A C 2.006 179.602 177.584 0.020 0.000 1.169 83 A CA 1.762 53.811 52.037 0.021 0.000 0.635 83 A CB -0.810 18.197 19.000 0.012 0.000 0.810 83 A HN 0.625 nan 8.150 nan 0.000 0.445 84 A N -1.000 121.834 122.820 0.023 0.000 1.832 84 A HA 0.167 4.463 4.320 -0.040 0.000 0.214 84 A C 1.780 179.377 177.584 0.021 0.000 1.204 84 A CA 1.598 53.648 52.037 0.021 0.000 0.606 84 A CB -0.265 18.748 19.000 0.022 0.000 0.849 84 A HN 0.375 nan 8.150 nan 0.000 0.445 85 L N -2.598 118.641 121.223 0.026 0.000 2.781 85 L HA 0.288 4.604 4.340 -0.040 0.000 0.245 85 L C 1.504 178.392 176.870 0.030 0.000 1.118 85 L CA 1.407 56.263 54.840 0.026 0.000 0.918 85 L CB -0.172 41.903 42.059 0.028 0.000 1.246 85 L HN 0.782 nan 8.230 nan 0.000 0.526 86 G N 1.452 110.273 108.800 0.035 0.000 2.144 86 G HA2 -0.246 3.690 3.960 -0.040 0.000 0.218 86 G HA3 -0.246 3.690 3.960 -0.040 0.000 0.218 86 G C 0.340 175.269 174.900 0.048 0.000 0.988 86 G CA 0.258 45.382 45.100 0.040 0.000 0.659 86 G HN 0.360 nan 8.290 nan 0.000 0.522 87 I N -1.082 119.518 120.570 0.051 0.000 2.720 87 I HA 0.543 4.690 4.170 -0.040 0.000 0.287 87 I C 0.184 176.344 176.117 0.071 0.000 1.090 87 I CA -1.265 60.071 61.300 0.060 0.000 1.384 87 I CB 0.507 38.543 38.000 0.060 0.000 1.420 87 I HN -0.044 nan 8.210 nan 0.000 0.575 88 D N 3.856 124.303 120.400 0.080 0.000 2.525 88 D HA -0.035 4.581 4.640 -0.040 0.000 0.235 88 D C -0.113 176.239 176.300 0.086 0.000 1.137 88 D CA 0.508 54.561 54.000 0.088 0.000 0.868 88 D CB 0.541 41.398 40.800 0.095 0.000 1.180 88 D HN 0.636 nan 8.370 nan 0.000 0.465 89 S N 1.571 117.327 115.700 0.093 0.000 3.919 89 S HA 0.193 4.639 4.470 -0.040 0.000 0.245 89 S C 0.745 175.390 174.600 0.075 0.000 1.344 89 S CA -0.820 57.436 58.200 0.092 0.000 0.896 89 S CB -0.188 63.088 63.200 0.126 0.000 1.557 89 S HN 0.338 nan 8.310 nan 0.000 0.468 90 V N 0.385 120.338 119.914 0.065 0.000 3.385 90 V HA 0.958 5.054 4.120 -0.040 0.000 0.301 90 V C 0.758 176.876 176.094 0.040 0.000 1.082 90 V CA 0.151 62.481 62.300 0.050 0.000 1.085 90 V CB -0.148 31.701 31.823 0.044 0.000 1.152 90 V HN 0.937 nan 8.190 nan 0.000 0.465 91 G N 1.236 110.054 108.800 0.029 0.000 2.612 91 G HA2 0.010 3.946 3.960 -0.040 0.000 0.686 91 G HA3 0.010 3.946 3.960 -0.040 0.000 0.686 91 G C 0.337 175.260 174.900 0.038 0.000 1.274 91 G CA 0.410 45.528 45.100 0.028 0.000 0.849 91 G HN 2.132 nan 8.290 nan 0.000 0.595 92 T N -2.445 112.139 114.554 0.050 0.000 2.821 92 T HA -0.026 4.300 4.350 -0.040 0.000 0.267 92 T C 2.358 177.099 174.700 0.069 0.000 1.046 92 T CA 2.561 64.707 62.100 0.077 0.000 1.139 92 T CB -0.206 68.745 68.868 0.139 0.000 0.871 92 T HN 1.064 nan 8.240 nan 0.000 0.454 93 V N 2.983 122.930 119.914 0.055 0.000 2.270 93 V HA -0.031 4.065 4.120 -0.040 0.000 0.245 93 V C -0.150 175.980 176.094 0.059 0.000 1.043 93 V CA 1.783 64.116 62.300 0.055 0.000 1.014 93 V CB -1.239 30.615 31.823 0.051 0.000 0.645 93 V HN 0.397 nan 8.190 nan 0.000 0.447 94 P HA -0.103 nan 4.420 nan 0.000 0.217 94 P C 1.621 178.877 177.300 -0.073 0.000 1.150 94 P CA 1.854 64.979 63.100 0.042 0.000 0.832 94 P CB -0.154 31.590 31.700 0.075 0.000 0.787 95 A N 0.214 123.015 122.820 -0.032 0.000 1.933 95 A HA -0.199 4.097 4.320 -0.040 0.000 0.218 95 A C 2.430 179.991 177.584 -0.039 0.000 1.175 95 A CA 2.398 54.407 52.037 -0.046 0.000 0.628 95 A CB -1.619 17.387 19.000 0.009 0.000 0.814 95 A HN 0.343 nan 8.150 nan 0.000 0.444 96 S N -0.347 115.363 115.700 0.018 0.000 2.414 96 S HA -0.015 4.431 4.470 -0.040 0.000 0.227 96 S C 1.921 176.554 174.600 0.056 0.000 1.022 96 S CA 1.090 59.332 58.200 0.070 0.000 0.958 96 S CB -0.625 62.647 63.200 0.120 0.000 0.797 96 S HN 0.438 nan 8.310 nan 0.000 0.493 97 L N 1.747 122.971 121.223 0.002 0.000 1.994 97 L HA -0.048 4.269 4.340 -0.040 0.000 0.208 97 L C 2.774 179.504 176.870 -0.232 0.000 1.071 97 L CA 1.923 56.764 54.840 0.002 0.000 0.745 97 L CB -0.834 41.296 42.059 0.118 0.000 0.892 97 L HN 0.475 nan 8.230 nan 0.000 0.431 98 I N -3.271 116.956 120.570 -0.570 0.000 2.315 98 I HA -0.184 3.962 4.170 -0.040 0.000 0.248 98 I C 2.380 178.345 176.117 -0.255 0.000 1.117 98 I CA 1.436 62.331 61.300 -0.675 0.000 1.404 98 I CB -1.006 36.555 38.000 -0.731 0.000 1.071 98 I HN 0.108 nan 8.210 nan 0.000 0.419 99 T N 1.666 116.144 114.554 -0.126 0.000 2.652 99 T HA -0.218 4.108 4.350 -0.040 0.000 0.267 99 T C 1.583 176.290 174.700 0.012 0.000 1.039 99 T CA 2.276 64.351 62.100 -0.041 0.000 1.153 99 T CB -0.643 68.229 68.868 0.007 0.000 0.863 99 T HN 0.476 nan 8.240 nan 0.000 0.428 100 F N 2.250 122.163 119.950 -0.061 0.000 2.046 100 F HA -0.108 4.393 4.527 -0.044 0.000 0.297 100 F C 2.519 178.318 175.800 -0.003 0.000 1.123 100 F CA 1.390 59.381 58.000 -0.015 0.000 1.199 100 F CB -0.816 38.200 39.000 0.026 0.000 0.972 100 F HN 0.146 nan 8.300 nan 0.000 0.474 101 A N -0.659 122.193 122.820 0.054 0.000 1.933 101 A HA -0.155 4.141 4.320 -0.040 0.000 0.218 101 A C 2.324 179.864 177.584 -0.072 0.000 1.175 101 A CA 2.010 54.053 52.037 0.010 0.000 0.628 101 A CB -1.248 17.929 19.000 0.296 0.000 0.814 101 A HN 0.472 nan 8.150 nan 0.000 0.444 102 S N -0.107 115.547 115.700 -0.076 0.000 2.368 102 S HA -0.105 4.341 4.470 -0.040 0.000 0.225 102 S C 1.800 176.342 174.600 -0.097 0.000 1.030 102 S CA 1.420 59.580 58.200 -0.067 0.000 0.999 102 S CB -0.502 62.658 63.200 -0.066 0.000 0.844 102 S HN 0.552 nan 8.310 nan 0.000 0.459 103 I N 1.725 122.213 120.570 -0.137 0.000 2.163 103 I HA -0.276 3.870 4.170 -0.040 0.000 0.243 103 I C 2.729 178.742 176.117 -0.172 0.000 1.085 103 I CA 1.383 62.592 61.300 -0.151 0.000 1.347 103 I CB -0.440 37.466 38.000 -0.156 0.000 1.044 103 I HN 0.344 nan 8.210 nan 0.000 0.408 104 Q N 0.321 119.966 119.800 -0.258 0.000 2.119 104 Q HA -0.142 4.174 4.340 -0.040 0.000 0.201 104 Q C 2.395 178.317 176.000 -0.129 0.000 0.972 104 Q CA 1.689 57.349 55.803 -0.238 0.000 0.847 104 Q CB -0.159 28.354 28.738 -0.376 0.000 0.903 104 Q HN 0.601 nan 8.270 nan 0.000 0.433 105 A N 0.325 123.088 122.820 -0.095 0.000 1.911 105 A HA 0.025 4.321 4.320 -0.040 0.000 0.212 105 A C 1.861 179.427 177.584 -0.030 0.000 1.189 105 A CA 0.596 52.609 52.037 -0.040 0.000 0.639 105 A CB -0.110 18.888 19.000 -0.003 0.000 0.839 105 A HN 0.231 nan 8.150 nan 0.000 0.449 106 L N -1.591 119.610 121.223 -0.037 0.000 2.513 106 L HA 0.152 4.468 4.340 -0.040 0.000 0.222 106 L C -0.035 176.811 176.870 -0.040 0.000 1.096 106 L CA 0.032 54.859 54.840 -0.023 0.000 0.857 106 L CB -0.184 41.870 42.059 -0.008 0.000 1.026 106 L HN 0.240 nan 8.230 nan 0.000 0.469 107 K N 0.501 120.864 120.400 -0.062 0.000 3.451 107 K HA -0.149 4.148 4.320 -0.040 0.000 0.273 107 K C -2.279 174.279 176.600 -0.070 0.000 0.944 107 K CA -0.180 56.067 56.287 -0.068 0.000 0.734 107 K CB -1.531 30.935 32.500 -0.056 0.000 1.437 107 K HN 0.275 nan 8.250 nan 0.000 0.454 108 P HA 0.098 nan 4.420 nan 0.000 0.276 108 P C -0.017 177.214 177.300 -0.116 0.000 1.244 108 P CA -0.261 62.782 63.100 -0.095 0.000 0.801 108 P CB 0.773 32.406 31.700 -0.111 0.000 1.006 109 D N 0.472 120.797 120.400 -0.124 0.000 2.194 109 D HA 0.083 4.699 4.640 -0.040 0.000 0.204 109 D C 0.765 176.937 176.300 -0.214 0.000 0.964 109 D CA 1.224 55.135 54.000 -0.149 0.000 0.846 109 D CB 0.448 41.171 40.800 -0.129 0.000 0.962 109 D HN 0.331 nan 8.370 nan 0.000 0.490 110 I N -0.041 120.396 120.570 -0.222 0.000 2.775 110 I HA 0.261 4.407 4.170 -0.040 0.000 0.295 110 I C -1.705 174.247 176.117 -0.275 0.000 1.287 110 I CA -0.698 60.433 61.300 -0.283 0.000 1.029 110 I CB 2.428 40.247 38.000 -0.302 0.000 1.282 110 I HN -0.328 nan 8.210 nan 0.000 0.426 111 I N 7.249 127.640 120.570 -0.297 0.000 2.441 111 I HA 0.466 4.613 4.170 -0.040 0.000 0.295 111 I C -0.822 175.047 176.117 -0.413 0.000 0.994 111 I CA -0.611 60.497 61.300 -0.320 0.000 1.144 111 I CB 1.839 39.684 38.000 -0.258 0.000 1.314 111 I HN 0.344 nan 8.210 nan 0.000 0.445 112 I N 5.633 125.889 120.570 -0.524 0.000 2.389 112 I HA 0.250 4.397 4.170 -0.040 0.000 0.288 112 I C -0.068 175.846 176.117 -0.339 0.000 0.999 112 I CA -0.382 60.596 61.300 -0.536 0.000 1.129 112 I CB 1.393 38.906 38.000 -0.813 0.000 1.288 112 I HN 0.570 nan 8.210 nan 0.000 0.444 113 N N 6.056 124.574 118.700 -0.303 0.000 2.500 113 N HA 0.525 5.241 4.740 -0.040 0.000 0.236 113 N C -0.885 174.675 175.510 0.082 0.000 1.022 113 N CA -0.251 52.741 53.050 -0.096 0.000 0.935 113 N CB 0.935 39.343 38.487 -0.132 0.000 1.147 113 N HN 0.736 nan 8.380 nan 0.000 0.512 114 A N 2.721 125.645 122.820 0.174 0.000 2.304 114 A HA 0.814 5.111 4.320 -0.040 0.000 0.323 114 A C 0.214 177.893 177.584 0.160 0.000 1.195 114 A CA -0.389 51.773 52.037 0.208 0.000 0.826 114 A CB 1.383 20.561 19.000 0.297 0.000 1.184 114 A HN 0.748 nan 8.150 nan 0.000 0.496 115 G N 0.111 108.998 108.800 0.145 0.000 2.489 115 G HA2 0.626 4.562 3.960 -0.040 0.000 0.305 115 G HA3 0.626 4.562 3.960 -0.040 0.000 0.305 115 G C -0.494 174.479 174.900 0.121 0.000 1.311 115 G CA 0.211 45.386 45.100 0.124 0.000 0.813 115 G HN 1.233 nan 8.290 nan 0.000 0.480 116 T N -2.577 112.052 114.554 0.126 0.000 2.944 116 T HA 0.734 5.060 4.350 -0.040 0.000 0.284 116 T C 0.238 174.985 174.700 0.078 0.000 1.010 116 T CA -0.056 62.125 62.100 0.135 0.000 1.025 116 T CB 1.090 70.101 68.868 0.238 0.000 1.079 116 T HN 2.125 nan 8.240 nan 0.000 0.516 117 C N -0.927 118.403 119.300 0.051 0.000 3.312 117 C HA 0.920 5.356 4.460 -0.040 0.000 0.332 117 C C 0.472 175.432 174.990 -0.051 0.000 1.340 117 C CA -0.654 58.349 59.018 -0.025 0.000 1.265 117 C CB 0.839 28.554 27.740 -0.042 0.000 1.563 117 C HN 1.313 nan 8.230 nan 0.000 0.471 118 G N -0.124 108.607 108.800 -0.115 0.000 2.476 118 G HA2 0.708 4.644 3.960 -0.040 0.000 0.286 118 G HA3 0.708 4.644 3.960 -0.040 0.000 0.286 118 G C -0.047 174.723 174.900 -0.217 0.000 1.177 118 G CA 0.026 45.025 45.100 -0.169 0.000 0.870 118 G HN 1.796 nan 8.290 nan 0.000 0.528 119 G N -1.102 107.539 108.800 -0.264 0.000 2.612 119 G HA2 0.562 4.498 3.960 -0.040 0.000 0.298 119 G HA3 0.562 4.498 3.960 -0.040 0.000 0.298 119 G C -1.420 173.285 174.900 -0.325 0.000 1.336 119 G CA -0.748 44.207 45.100 -0.241 0.000 0.953 119 G HN 0.386 nan 8.290 nan 0.000 0.482 120 F N 1.287 121.174 119.950 -0.105 0.000 2.371 120 F HA 0.265 4.768 4.527 -0.040 0.000 0.363 120 F C 1.842 177.626 175.800 -0.026 0.000 1.122 120 F CA -0.819 57.143 58.000 -0.063 0.000 1.129 120 F CB 2.224 41.181 39.000 -0.071 0.000 1.173 120 F HN 0.678 nan 8.300 nan 0.000 0.489 121 K N 1.292 121.753 120.400 0.102 0.000 2.147 121 K HA -0.133 4.163 4.320 -0.040 0.000 0.205 121 K C 1.536 178.197 176.600 0.103 0.000 1.049 121 K CA 1.827 58.167 56.287 0.087 0.000 0.936 121 K CB -0.485 32.045 32.500 0.050 0.000 0.722 121 K HN 0.537 nan 8.250 nan 0.000 0.446 122 V N -1.050 118.938 119.914 0.123 0.000 2.720 122 V HA -0.049 4.047 4.120 -0.040 0.000 0.256 122 V C 1.337 177.477 176.094 0.077 0.000 1.082 122 V CA 1.188 63.540 62.300 0.087 0.000 1.101 122 V CB -0.425 31.441 31.823 0.072 0.000 0.693 122 V HN 0.181 nan 8.190 nan 0.000 0.479 123 K N 0.775 121.241 120.400 0.110 0.000 2.387 123 K HA 0.365 4.661 4.320 -0.040 0.000 0.198 123 K C 1.457 178.134 176.600 0.129 0.000 1.022 123 K CA 0.636 56.977 56.287 0.089 0.000 1.128 123 K CB 0.351 32.894 32.500 0.071 0.000 0.853 123 K HN 0.857 nan 8.250 nan 0.000 0.523 124 G N 0.920 109.799 108.800 0.133 0.000 2.157 124 G HA2 -0.260 3.677 3.960 -0.040 0.000 0.239 124 G HA3 -0.260 3.677 3.960 -0.040 0.000 0.239 124 G C 0.224 175.261 174.900 0.229 0.000 0.982 124 G CA 0.110 45.299 45.100 0.148 0.000 0.650 124 G HN 0.463 nan 8.290 nan 0.000 0.527 125 A N 0.025 122.990 122.820 0.241 0.000 2.363 125 A HA 0.695 4.992 4.320 -0.040 0.000 0.270 125 A C 0.233 177.925 177.584 0.180 0.000 1.121 125 A CA -0.158 52.058 52.037 0.299 0.000 0.800 125 A CB 0.429 19.479 19.000 0.083 0.000 1.052 125 A HN 0.344 nan 8.150 nan 0.000 0.493 126 N N 0.970 119.788 118.700 0.198 0.000 2.265 126 N HA 0.364 5.080 4.740 -0.040 0.000 0.300 126 N C -0.737 174.837 175.510 0.107 0.000 1.148 126 N CA -0.504 52.612 53.050 0.111 0.000 0.772 126 N CB 1.561 40.096 38.487 0.080 0.000 1.434 126 N HN 0.600 nan 8.380 nan 0.000 0.481 127 I N 1.167 121.775 120.570 0.064 0.000 2.741 127 I HA -0.057 4.089 4.170 -0.040 0.000 0.288 127 I C 1.542 177.696 176.117 0.061 0.000 1.192 127 I CA 1.161 62.495 61.300 0.056 0.000 1.426 127 I CB -0.105 37.914 38.000 0.033 0.000 1.367 127 I HN 0.927 nan 8.210 nan 0.000 0.563 128 G N 4.058 112.901 108.800 0.072 0.000 2.234 128 G HA2 -0.222 3.714 3.960 -0.040 0.000 0.235 128 G HA3 -0.222 3.714 3.960 -0.040 0.000 0.235 128 G C 0.043 174.989 174.900 0.078 0.000 0.997 128 G CA -0.399 44.739 45.100 0.062 0.000 0.623 128 G HN 0.585 nan 8.290 nan 0.000 0.514 129 D N 0.593 121.061 120.400 0.114 0.000 2.488 129 D HA 0.400 5.016 4.640 -0.040 0.000 0.238 129 D C 0.448 176.865 176.300 0.194 0.000 1.138 129 D CA 0.420 54.495 54.000 0.124 0.000 0.873 129 D CB 1.593 42.524 40.800 0.219 0.000 1.183 129 D HN 0.239 nan 8.370 nan 0.000 0.458 130 V N 4.118 124.095 119.914 0.105 0.000 2.334 130 V HA 0.267 4.363 4.120 -0.040 0.000 0.281 130 V C -0.075 176.097 176.094 0.129 0.000 1.016 130 V CA -0.724 61.667 62.300 0.153 0.000 0.832 130 V CB 0.217 32.095 31.823 0.091 0.000 0.999 130 V HN 0.298 nan 8.190 nan 0.000 0.439 131 F N 3.899 123.876 119.950 0.045 0.000 2.378 131 F HA 0.533 5.036 4.527 -0.040 0.000 0.325 131 F C 0.334 176.167 175.800 0.056 0.000 1.097 131 F CA -0.714 57.311 58.000 0.041 0.000 1.079 131 F CB 1.266 40.288 39.000 0.038 0.000 1.240 131 F HN 0.200 nan 8.300 nan 0.000 0.519 132 L N 3.160 124.511 121.223 0.213 0.000 2.265 132 L HA 0.376 4.693 4.340 -0.040 0.000 0.289 132 L C -0.887 176.102 176.870 0.198 0.000 1.033 132 L CA -0.839 54.105 54.840 0.173 0.000 0.814 132 L CB 1.230 43.340 42.059 0.084 0.000 1.203 132 L HN 0.243 nan 8.230 nan 0.000 0.423 133 V N 3.244 123.279 119.914 0.202 0.000 2.555 133 V HA 0.015 4.111 4.120 -0.040 0.000 0.286 133 V C 1.203 177.356 176.094 0.099 0.000 1.044 133 V CA 0.304 62.669 62.300 0.108 0.000 1.026 133 V CB 1.380 33.172 31.823 -0.051 0.000 0.981 133 V HN 1.004 nan 8.190 nan 0.000 0.480 134 S N 2.862 118.591 115.700 0.048 0.000 2.371 134 S HA 0.051 4.497 4.470 -0.040 0.000 0.221 134 S C 0.353 174.962 174.600 0.014 0.000 1.036 134 S CA 0.517 58.741 58.200 0.039 0.000 0.965 134 S CB -0.007 63.208 63.200 0.026 0.000 0.845 134 S HN 0.909 nan 8.310 nan 0.000 0.475 135 D N -0.849 119.527 120.400 -0.040 0.000 2.643 135 D HA 0.660 5.276 4.640 -0.040 0.000 0.283 135 D C -1.512 174.687 176.300 -0.169 0.000 1.242 135 D CA -0.867 53.091 54.000 -0.071 0.000 0.863 135 D CB 1.614 42.395 40.800 -0.033 0.000 1.382 135 D HN 0.151 nan 8.370 nan 0.000 0.444 136 V N -0.253 119.551 119.914 -0.184 0.000 2.841 136 V HA 0.788 4.884 4.120 -0.040 0.000 0.310 136 V C -1.004 174.975 176.094 -0.191 0.000 1.090 136 V CA -0.451 61.681 62.300 -0.280 0.000 0.930 136 V CB 1.624 33.153 31.823 -0.490 0.000 1.014 136 V HN 0.945 nan 8.190 nan 0.000 0.425 137 V N 2.754 122.545 119.914 -0.205 0.000 3.181 137 V HA 0.724 4.821 4.120 -0.040 0.000 0.308 137 V C -1.185 174.776 176.094 -0.222 0.000 1.214 137 V CA -1.029 61.197 62.300 -0.124 0.000 1.053 137 V CB 2.024 33.835 31.823 -0.021 0.000 1.069 137 V HN 0.669 nan 8.190 nan 0.000 0.441 138 F N 1.080 120.971 119.950 -0.099 0.000 2.450 138 F HA 0.636 5.138 4.527 -0.041 0.000 0.332 138 F C 1.033 176.765 175.800 -0.113 0.000 1.093 138 F CA -0.206 57.691 58.000 -0.172 0.000 1.003 138 F CB 1.597 40.479 39.000 -0.197 0.000 1.151 138 F HN 0.899 nan 8.300 nan 0.000 0.474 139 H N -1.983 117.168 119.070 0.136 0.000 2.586 139 H HA 0.206 4.739 4.556 -0.039 0.000 0.273 139 H C -0.065 175.301 175.328 0.064 0.000 0.997 139 H CA -0.058 56.033 56.048 0.071 0.000 1.177 139 H CB -0.051 29.731 29.762 0.033 0.000 1.471 139 H HN 0.461 nan 8.280 nan 0.000 0.538 140 D N 0.580 120.946 120.400 -0.057 0.000 2.650 140 D HA 0.088 4.704 4.640 -0.040 0.000 0.265 140 D C 0.007 176.267 176.300 -0.066 0.000 1.339 140 D CA -0.548 53.436 54.000 -0.027 0.000 0.816 140 D CB -0.053 40.718 40.800 -0.047 0.000 1.091 140 D HN 0.268 nan 8.370 nan 0.000 0.483 141 R N 0.844 121.289 120.500 -0.093 0.000 2.724 141 R HA 0.388 4.705 4.340 -0.040 0.000 0.284 141 R C -0.419 175.837 176.300 -0.072 0.000 1.481 141 R CA -0.512 55.495 56.100 -0.154 0.000 1.652 141 R CB 0.948 31.030 30.300 -0.363 0.000 1.175 141 R HN -0.122 nan 8.270 nan 0.000 0.613 142 R N 2.301 122.783 120.500 -0.030 0.000 2.210 142 R HA 0.332 4.648 4.340 -0.040 0.000 0.338 142 R C -0.205 176.097 176.300 0.003 0.000 1.062 142 R CA -0.073 56.027 56.100 -0.001 0.000 0.902 142 R CB 0.733 31.037 30.300 0.007 0.000 1.050 142 R HN 0.340 nan 8.270 nan 0.000 0.461 143 I N 4.846 125.436 120.570 0.032 0.000 2.537 143 I HA 0.225 4.371 4.170 -0.040 0.000 0.276 143 I C -1.939 174.208 176.117 0.050 0.000 1.063 143 I CA -2.111 59.212 61.300 0.038 0.000 1.144 143 I CB 1.871 39.935 38.000 0.108 0.000 1.252 143 I HN 0.341 nan 8.210 nan 0.000 0.480 144 P HA 0.282 nan 4.420 nan 0.000 0.225 144 P C -0.340 176.975 177.300 0.026 0.000 1.768 144 P CA 0.366 63.481 63.100 0.024 0.000 0.943 144 P CB -0.190 31.514 31.700 0.007 0.000 1.936 145 I N 1.142 121.751 120.570 0.064 0.000 2.545 145 I HA 0.377 4.523 4.170 -0.040 0.000 0.292 145 I C -2.462 173.759 176.117 0.172 0.000 1.040 145 I CA -3.353 58.003 61.300 0.092 0.000 1.068 145 I CB 2.606 40.629 38.000 0.040 0.000 1.251 145 I HN -0.212 nan 8.210 nan 0.000 0.424 146 P HA 0.201 nan 4.420 nan 0.000 0.267 146 P C 0.340 177.727 177.300 0.144 0.000 1.200 146 P CA 0.144 63.315 63.100 0.118 0.000 0.772 146 P CB 0.497 32.243 31.700 0.076 0.000 0.855 147 M N -1.205 118.436 119.600 0.069 0.000 2.804 147 M HA -0.346 4.110 4.480 -0.040 0.000 0.147 147 M C 1.366 177.644 176.300 -0.037 0.000 0.698 147 M CA 1.779 57.062 55.300 -0.027 0.000 0.560 147 M CB -2.063 30.452 32.600 -0.142 0.000 2.062 147 M HN 0.211 nan 8.290 nan 0.000 0.258 148 F N 1.863 121.838 119.950 0.042 0.000 2.154 148 F HA -0.248 4.255 4.527 -0.040 0.000 0.301 148 F C 2.365 178.239 175.800 0.123 0.000 1.087 148 F CA 2.171 60.219 58.000 0.082 0.000 1.274 148 F CB -0.707 38.310 39.000 0.029 0.000 1.009 148 F HN 0.542 nan 8.300 nan 0.000 0.485 149 D N 0.620 121.165 120.400 0.242 0.000 2.104 149 D HA -0.211 4.406 4.640 -0.040 0.000 0.194 149 D C 1.978 178.344 176.300 0.111 0.000 0.994 149 D CA 1.615 55.703 54.000 0.146 0.000 0.830 149 D CB -1.056 39.804 40.800 0.100 0.000 0.959 149 D HN 0.314 nan 8.370 nan 0.000 0.452 150 L N -1.111 120.175 121.223 0.105 0.000 2.072 150 L HA -0.099 4.218 4.340 -0.040 0.000 0.205 150 L C 2.666 179.591 176.870 0.092 0.000 1.079 150 L CA 0.998 55.887 54.840 0.082 0.000 0.752 150 L CB -0.712 41.388 42.059 0.067 0.000 0.906 150 L HN 0.011 nan 8.230 nan 0.000 0.436 151 Y N 1.385 121.684 120.300 -0.002 0.000 2.081 151 Y HA -0.263 4.263 4.550 -0.040 0.000 0.280 151 Y C 2.349 178.232 175.900 -0.029 0.000 1.163 151 Y CA 1.697 59.788 58.100 -0.016 0.000 1.135 151 Y CB -0.839 37.577 38.460 -0.074 0.000 0.970 151 Y HN 0.068 nan 8.280 nan 0.000 0.498 152 G N -0.086 108.626 108.800 -0.146 0.000 2.491 152 G HA2 -0.301 3.635 3.960 -0.040 0.000 0.218 152 G HA3 -0.301 3.635 3.960 -0.040 0.000 0.218 152 G C 1.745 176.507 174.900 -0.230 0.000 1.180 152 G CA 1.949 46.884 45.100 -0.276 0.000 0.774 152 G HN 0.407 nan 8.290 nan 0.000 0.562 153 V N 1.498 121.385 119.914 -0.044 0.000 2.392 153 V HA 0.050 4.146 4.120 -0.040 0.000 0.249 153 V C 2.284 178.465 176.094 0.145 0.000 1.059 153 V CA 1.593 63.929 62.300 0.060 0.000 1.051 153 V CB -1.331 30.524 31.823 0.053 0.000 0.658 153 V HN 1.065 nan 8.190 nan 0.000 0.455 154 G N 0.757 109.593 108.800 0.060 0.000 2.338 154 G HA2 -0.262 3.674 3.960 -0.040 0.000 0.296 154 G HA3 -0.262 3.674 3.960 -0.040 0.000 0.296 154 G C -0.201 174.773 174.900 0.124 0.000 1.040 154 G CA 0.458 45.631 45.100 0.121 0.000 1.004 154 G HN 0.524 nan 8.290 nan 0.000 0.509 155 L N 0.249 121.515 121.223 0.073 0.000 2.477 155 L HA 0.637 4.953 4.340 -0.040 0.000 0.272 155 L C 0.638 177.536 176.870 0.047 0.000 1.157 155 L CA 0.278 55.141 54.840 0.038 0.000 0.889 155 L CB 0.214 42.290 42.059 0.027 0.000 1.158 155 L HN 0.398 nan 8.230 nan 0.000 0.473 156 R N 3.595 124.113 120.500 0.029 0.000 2.673 156 R HA 0.436 4.752 4.340 -0.040 0.000 0.281 156 R C -1.155 175.170 176.300 0.041 0.000 0.991 156 R CA -0.925 55.208 56.100 0.053 0.000 0.896 156 R CB 1.784 32.139 30.300 0.091 0.000 1.201 156 R HN 0.537 nan 8.270 nan 0.000 0.457 157 Q N 1.288 121.126 119.800 0.063 0.000 2.267 157 Q HA 0.361 4.677 4.340 -0.040 0.000 0.255 157 Q C -0.237 175.844 176.000 0.136 0.000 0.923 157 Q CA -0.325 55.518 55.803 0.067 0.000 0.925 157 Q CB 1.799 30.564 28.738 0.045 0.000 1.195 157 Q HN 0.694 nan 8.270 nan 0.000 0.417 158 A N 2.660 125.583 122.820 0.173 0.000 2.425 158 A HA 0.173 4.470 4.320 -0.040 0.000 0.242 158 A C -0.245 177.468 177.584 0.214 0.000 1.077 158 A CA -0.359 51.855 52.037 0.295 0.000 0.781 158 A CB 0.036 19.254 19.000 0.364 0.000 1.020 158 A HN 0.657 nan 8.150 nan 0.000 0.494 159 F N 2.192 122.189 119.950 0.078 0.000 2.607 159 F HA 0.195 4.699 4.527 -0.038 0.000 0.374 159 F C 1.196 177.021 175.800 0.041 0.000 1.104 159 F CA 0.922 58.944 58.000 0.036 0.000 1.296 159 F CB 0.572 39.572 39.000 -0.000 0.000 1.085 159 F HN 0.472 nan 8.300 nan 0.000 0.584 160 S N 3.959 119.284 115.700 -0.624 0.000 2.465 160 S HA 0.218 4.664 4.470 -0.040 0.000 0.280 160 S C 0.142 174.546 174.600 -0.327 0.000 1.232 160 S CA 0.008 57.965 58.200 -0.404 0.000 1.066 160 S CB -0.478 62.481 63.200 -0.401 0.000 0.929 160 S HN 0.804 nan 8.310 nan 0.000 0.494 161 T N 4.105 118.614 114.554 -0.075 0.000 3.401 161 T HA 0.418 4.744 4.350 -0.040 0.000 0.341 161 T C -1.933 172.775 174.700 0.013 0.000 1.674 161 T CA -1.336 60.784 62.100 0.034 0.000 1.600 161 T CB 1.173 70.112 68.868 0.118 0.000 0.974 161 T HN 0.395 nan 8.240 nan 0.000 0.672 162 P HA -0.053 nan 4.420 nan 0.000 0.217 162 P C 1.140 178.443 177.300 0.004 0.000 1.151 162 P CA 0.969 64.065 63.100 -0.007 0.000 0.828 162 P CB 0.242 31.936 31.700 -0.009 0.000 0.788 163 N N -0.012 118.729 118.700 0.068 0.000 2.270 163 N HA -0.063 4.653 4.740 -0.040 0.000 0.181 163 N C 1.962 177.407 175.510 -0.108 0.000 1.016 163 N CA 0.494 53.614 53.050 0.117 0.000 0.870 163 N CB -0.943 37.734 38.487 0.316 0.000 0.979 163 N HN 0.180 nan 8.380 nan 0.000 0.431 164 L N 0.799 121.878 121.223 -0.241 0.000 2.017 164 L HA -0.073 4.243 4.340 -0.040 0.000 0.208 164 L C 2.201 178.809 176.870 -0.437 0.000 1.073 164 L CA 1.037 55.426 54.840 -0.752 0.000 0.745 164 L CB -0.299 41.591 42.059 -0.282 0.000 0.894 164 L HN 0.102 nan 8.230 nan 0.000 0.432 165 L N -0.204 120.897 121.223 -0.202 0.000 2.012 165 L HA -0.306 4.010 4.340 -0.040 0.000 0.210 165 L C 2.953 179.742 176.870 -0.134 0.000 1.073 165 L CA 1.792 56.551 54.840 -0.135 0.000 0.748 165 L CB -0.296 41.720 42.059 -0.072 0.000 0.891 165 L HN 0.188 nan 8.230 nan 0.000 0.431 166 K N -0.367 119.964 120.400 -0.116 0.000 2.057 166 K HA -0.247 4.049 4.320 -0.040 0.000 0.207 166 K C 1.912 178.453 176.600 -0.099 0.000 1.049 166 K CA 1.759 57.999 56.287 -0.078 0.000 0.931 166 K CB -0.190 32.291 32.500 -0.032 0.000 0.714 166 K HN 0.552 nan 8.250 nan 0.000 0.440 167 E N -0.096 119.993 120.200 -0.184 0.000 2.028 167 E HA -0.027 4.300 4.350 -0.040 0.000 0.190 167 E C 1.816 178.322 176.600 -0.157 0.000 0.984 167 E CA 1.454 57.750 56.400 -0.173 0.000 0.800 167 E CB -0.302 29.199 29.700 -0.331 0.000 0.758 167 E HN 0.255 nan 8.360 nan 0.000 0.448 168 L N 0.846 121.939 121.223 -0.217 0.000 2.375 168 L HA 0.158 4.475 4.340 -0.040 0.000 0.215 168 L C 0.562 177.368 176.870 -0.105 0.000 1.108 168 L CA 0.927 55.678 54.840 -0.147 0.000 0.830 168 L CB -0.647 41.313 42.059 -0.165 0.000 0.959 168 L HN 0.311 nan 8.230 nan 0.000 0.457 169 N N -0.305 118.329 118.700 -0.110 0.000 2.758 169 N HA -0.222 4.494 4.740 -0.040 0.000 0.248 169 N C -0.701 174.742 175.510 -0.112 0.000 1.076 169 N CA 0.351 53.345 53.050 -0.094 0.000 0.696 169 N CB -1.401 37.042 38.487 -0.073 0.000 0.979 169 N HN 0.225 nan 8.380 nan 0.000 0.550 170 L N 0.263 121.413 121.223 -0.122 0.000 2.371 170 L HA 0.279 4.595 4.340 -0.040 0.000 0.272 170 L C 1.272 178.007 176.870 -0.225 0.000 1.124 170 L CA -0.629 54.115 54.840 -0.158 0.000 0.816 170 L CB 0.697 42.694 42.059 -0.103 0.000 1.129 170 L HN 0.079 nan 8.230 nan 0.000 0.448 171 K N 2.572 122.716 120.400 -0.427 0.000 2.440 171 K HA 0.267 4.563 4.320 -0.040 0.000 0.270 171 K C -0.440 175.956 176.600 -0.340 0.000 0.980 171 K CA -0.060 55.886 56.287 -0.570 0.000 0.953 171 K CB 0.639 32.414 32.500 -1.209 0.000 0.925 171 K HN 0.424 nan 8.250 nan 0.000 0.497 172 I N -2.827 117.714 120.570 -0.048 0.000 2.892 172 I HA 0.825 4.971 4.170 -0.040 0.000 0.306 172 I C -0.107 176.197 176.117 0.311 0.000 1.078 172 I CA -0.472 60.929 61.300 0.168 0.000 1.032 172 I CB 2.538 40.580 38.000 0.071 0.000 1.229 172 I HN 0.635 nan 8.210 nan 0.000 0.435 173 G N 2.030 110.977 108.800 0.246 0.000 2.328 173 G HA2 0.370 4.306 3.960 -0.040 0.000 0.295 173 G HA3 0.370 4.306 3.960 -0.040 0.000 0.295 173 G C -1.887 173.030 174.900 0.029 0.000 1.413 173 G CA -1.266 43.913 45.100 0.132 0.000 0.817 173 G HN 0.861 nan 8.290 nan 0.000 0.546 174 R N -0.428 120.057 120.500 -0.025 0.000 2.438 174 R HA 0.557 4.873 4.340 -0.040 0.000 0.287 174 R C -0.618 175.615 176.300 -0.111 0.000 1.077 174 R CA -0.491 55.567 56.100 -0.071 0.000 1.034 174 R CB 0.763 31.023 30.300 -0.067 0.000 0.993 174 R HN 0.531 nan 8.270 nan 0.000 0.459 175 L N 2.791 123.917 121.223 -0.162 0.000 2.309 175 L HA 0.384 4.701 4.340 -0.040 0.000 0.282 175 L C -0.880 175.900 176.870 -0.150 0.000 1.036 175 L CA 0.278 55.009 54.840 -0.182 0.000 0.806 175 L CB 1.989 43.875 42.059 -0.288 0.000 1.220 175 L HN 0.611 nan 8.230 nan 0.000 0.429 176 S N 2.672 118.337 115.700 -0.059 0.000 2.498 176 S HA 0.650 5.096 4.470 -0.040 0.000 0.317 176 S C -0.497 174.186 174.600 0.138 0.000 1.090 176 S CA -0.419 57.819 58.200 0.063 0.000 1.089 176 S CB 0.609 63.907 63.200 0.164 0.000 0.997 176 S HN 0.793 nan 8.310 nan 0.000 0.470 177 T N 3.592 118.076 114.554 -0.116 0.000 2.867 177 T HA 0.797 5.124 4.350 -0.040 0.000 0.282 177 T C 0.179 174.562 174.700 -0.527 0.000 1.000 177 T CA -0.493 61.443 62.100 -0.273 0.000 1.042 177 T CB 1.459 70.023 68.868 -0.507 0.000 0.973 177 T HN 0.850 nan 8.240 nan 0.000 0.465 178 G N 0.580 109.176 108.800 -0.340 0.000 2.667 178 G HA2 0.373 4.310 3.960 -0.040 0.000 0.294 178 G HA3 0.373 4.310 3.960 -0.040 0.000 0.294 178 G C -0.449 174.415 174.900 -0.059 0.000 1.467 178 G CA -0.619 44.288 45.100 -0.321 0.000 0.852 178 G HN 0.572 nan 8.290 nan 0.000 0.521 179 D N 0.082 120.469 120.400 -0.021 0.000 2.336 179 D HA 0.102 4.718 4.640 -0.040 0.000 0.229 179 D C 0.514 176.817 176.300 0.006 0.000 1.061 179 D CA 0.680 54.681 54.000 0.002 0.000 0.875 179 D CB 0.488 41.292 40.800 0.008 0.000 0.904 179 D HN 0.160 nan 8.370 nan 0.000 0.525 180 S N 0.703 116.418 115.700 0.024 0.000 2.472 180 S HA 0.159 4.605 4.470 -0.040 0.000 0.303 180 S C 0.806 175.407 174.600 0.001 0.000 1.099 180 S CA -0.668 57.543 58.200 0.020 0.000 1.077 180 S CB 2.560 65.782 63.200 0.038 0.000 1.031 180 S HN 0.023 nan 8.310 nan 0.000 0.487 181 L N 2.720 123.915 121.223 -0.047 0.000 2.156 181 L HA 0.049 4.365 4.340 -0.040 0.000 0.208 181 L C 0.793 177.613 176.870 -0.083 0.000 1.095 181 L CA 1.687 56.461 54.840 -0.110 0.000 0.770 181 L CB -0.578 41.389 42.059 -0.153 0.000 0.914 181 L HN 0.777 nan 8.230 nan 0.000 0.439 182 D N -0.805 119.570 120.400 -0.040 0.000 2.478 182 D HA 0.202 4.819 4.640 -0.040 0.000 0.274 182 D C -0.162 176.128 176.300 -0.017 0.000 1.234 182 D CA -0.467 53.514 54.000 -0.032 0.000 1.069 182 D CB 0.584 41.375 40.800 -0.015 0.000 1.113 182 D HN 0.126 nan 8.370 nan 0.000 0.571 183 M N 0.868 120.458 119.600 -0.017 0.000 2.124 183 M HA 0.254 4.710 4.480 -0.040 0.000 0.280 183 M C -0.814 175.488 176.300 0.003 0.000 0.954 183 M CA -0.464 54.830 55.300 -0.011 0.000 0.958 183 M CB 1.419 33.999 32.600 -0.034 0.000 1.611 183 M HN 0.607 nan 8.290 nan 0.000 0.449 184 S N 2.172 117.883 115.700 0.019 0.000 2.608 184 S HA 0.202 4.649 4.470 -0.040 0.000 0.261 184 S C 1.229 175.839 174.600 0.015 0.000 1.314 184 S CA 0.278 58.489 58.200 0.018 0.000 0.992 184 S CB 0.927 64.143 63.200 0.026 0.000 0.935 184 S HN 0.826 nan 8.310 nan 0.000 0.564 185 T N -1.641 112.921 114.554 0.013 0.000 2.833 185 T HA -0.187 4.139 4.350 -0.040 0.000 0.269 185 T C 1.723 176.430 174.700 0.012 0.000 1.054 185 T CA 1.515 63.621 62.100 0.010 0.000 1.135 185 T CB -0.570 68.303 68.868 0.008 0.000 0.869 185 T HN 0.651 nan 8.240 nan 0.000 0.466 186 Q N 1.632 121.443 119.800 0.018 0.000 2.049 186 Q HA -0.098 4.219 4.340 -0.040 0.000 0.198 186 Q C 1.871 177.891 176.000 0.035 0.000 0.971 186 Q CA 1.841 57.658 55.803 0.023 0.000 0.833 186 Q CB -0.578 28.175 28.738 0.025 0.000 0.896 186 Q HN 0.509 nan 8.270 nan 0.000 0.434 187 D N 0.355 120.784 120.400 0.050 0.000 2.116 187 D HA -0.230 4.386 4.640 -0.040 0.000 0.193 187 D C 1.644 177.932 176.300 -0.021 0.000 0.998 187 D CA 1.651 55.688 54.000 0.062 0.000 0.836 187 D CB -0.284 40.556 40.800 0.067 0.000 0.951 187 D HN 0.575 nan 8.370 nan 0.000 0.449 188 E N 0.085 120.274 120.200 -0.018 0.000 2.051 188 E HA -0.161 4.166 4.350 -0.040 0.000 0.192 188 E C 1.837 178.414 176.600 -0.039 0.000 0.991 188 E CA 1.609 57.996 56.400 -0.022 0.000 0.799 188 E CB 0.056 29.761 29.700 0.009 0.000 0.748 188 E HN 0.096 nan 8.360 nan 0.000 0.449 189 T N 1.368 115.910 114.554 -0.019 0.000 2.665 189 T HA -0.186 4.141 4.350 -0.040 0.000 0.268 189 T C 1.822 176.505 174.700 -0.029 0.000 1.035 189 T CA 1.505 63.592 62.100 -0.022 0.000 1.151 189 T CB -0.196 68.668 68.868 -0.007 0.000 0.862 189 T HN 0.175 nan 8.240 nan 0.000 0.438 190 L N -0.321 120.896 121.223 -0.010 0.000 2.179 190 L HA 0.089 4.405 4.340 -0.040 0.000 0.208 190 L C 2.375 179.228 176.870 -0.028 0.000 1.096 190 L CA 0.759 55.601 54.840 0.004 0.000 0.779 190 L CB -0.450 41.643 42.059 0.057 0.000 0.922 190 L HN 0.246 nan 8.230 nan 0.000 0.443 191 I N -0.032 120.493 120.570 -0.074 0.000 2.202 191 I HA -0.303 3.843 4.170 -0.040 0.000 0.242 191 I C 2.402 178.386 176.117 -0.222 0.000 1.091 191 I CA 1.468 62.676 61.300 -0.152 0.000 1.368 191 I CB -0.151 37.723 38.000 -0.209 0.000 1.058 191 I HN 0.120 nan 8.210 nan 0.000 0.410 192 I N 0.737 121.177 120.570 -0.217 0.000 2.163 192 I HA -0.332 3.814 4.170 -0.040 0.000 0.243 192 I C 2.663 178.686 176.117 -0.156 0.000 1.085 192 I CA 1.613 62.777 61.300 -0.228 0.000 1.347 192 I CB -0.470 37.437 38.000 -0.155 0.000 1.044 192 I HN 0.205 nan 8.210 nan 0.000 0.408 193 A N 0.210 122.970 122.820 -0.099 0.000 2.066 193 A HA -0.118 4.179 4.320 -0.040 0.000 0.218 193 A C 1.843 179.390 177.584 -0.063 0.000 1.157 193 A CA 1.298 53.295 52.037 -0.067 0.000 0.670 193 A CB -0.436 18.541 19.000 -0.039 0.000 0.804 193 A HN 0.411 nan 8.150 nan 0.000 0.453 194 N N -0.374 118.282 118.700 -0.072 0.000 2.398 194 N HA -0.006 4.710 4.740 -0.040 0.000 0.188 194 N C -0.148 175.309 175.510 -0.089 0.000 1.122 194 N CA 0.933 53.947 53.050 -0.061 0.000 0.866 194 N CB 0.035 38.501 38.487 -0.035 0.000 0.970 194 N HN 0.484 nan 8.380 nan 0.000 0.462 195 D N -0.465 119.856 120.400 -0.133 0.000 2.772 195 D HA -0.181 4.435 4.640 -0.040 0.000 0.233 195 D C -0.360 175.848 176.300 -0.154 0.000 1.143 195 D CA 0.616 54.526 54.000 -0.148 0.000 0.700 195 D CB -1.070 39.675 40.800 -0.092 0.000 1.076 195 D HN 0.360 nan 8.370 nan 0.000 0.430 196 A N -0.798 121.906 122.820 -0.193 0.000 2.407 196 A HA 0.487 4.783 4.320 -0.040 0.000 0.248 196 A C 1.570 179.055 177.584 -0.164 0.000 1.082 196 A CA 0.651 52.598 52.037 -0.151 0.000 0.785 196 A CB 0.670 19.604 19.000 -0.111 0.000 1.020 196 A HN 0.286 nan 8.150 nan 0.000 0.489 197 T N 1.451 115.956 114.554 -0.081 0.000 3.031 197 T HA 0.231 4.557 4.350 -0.040 0.000 0.254 197 T C 0.378 175.075 174.700 -0.005 0.000 1.060 197 T CA 0.763 62.839 62.100 -0.039 0.000 1.135 197 T CB -0.257 68.556 68.868 -0.091 0.000 0.896 197 T HN 0.452 nan 8.240 nan 0.000 0.472 198 L N 1.047 122.217 121.223 -0.088 0.000 2.362 198 L HA 0.597 4.913 4.340 -0.040 0.000 0.271 198 L C -0.479 176.375 176.870 -0.028 0.000 1.002 198 L CA -0.990 53.769 54.840 -0.135 0.000 0.818 198 L CB 2.252 44.148 42.059 -0.272 0.000 1.298 198 L HN -0.148 nan 8.230 nan 0.000 0.420 199 K N 2.283 122.661 120.400 -0.037 0.000 2.426 199 K HA 0.450 4.746 4.320 -0.040 0.000 0.254 199 K C -1.700 174.882 176.600 -0.031 0.000 0.936 199 K CA -0.484 55.801 56.287 -0.003 0.000 0.801 199 K CB 1.685 34.171 32.500 -0.024 0.000 1.139 199 K HN 0.760 nan 8.250 nan 0.000 0.424 200 D N 3.300 123.701 120.400 0.002 0.000 2.798 200 D HA 0.209 4.825 4.640 -0.040 0.000 0.308 200 D C 0.022 176.309 176.300 -0.021 0.000 1.187 200 D CA -0.558 53.423 54.000 -0.031 0.000 1.033 200 D CB 0.921 41.699 40.800 -0.038 0.000 1.445 200 D HN 0.544 nan 8.370 nan 0.000 0.550 201 M N -0.797 118.781 119.600 -0.037 0.000 2.347 201 M HA 0.257 4.713 4.480 -0.040 0.000 0.324 201 M C -0.055 176.233 176.300 -0.020 0.000 1.028 201 M CA 0.165 55.447 55.300 -0.031 0.000 0.988 201 M CB 0.850 33.428 32.600 -0.036 0.000 1.528 201 M HN 0.313 nan 8.290 nan 0.000 0.550 202 E N -0.884 119.302 120.200 -0.024 0.000 2.614 202 E HA 0.192 4.519 4.350 -0.040 0.000 0.201 202 E C 1.765 178.356 176.600 -0.016 0.000 0.889 202 E CA 0.530 56.932 56.400 0.003 0.000 1.564 202 E CB -0.310 29.413 29.700 0.039 0.000 1.623 202 E HN 0.297 nan 8.360 nan 0.000 0.898 203 G N 1.695 110.476 108.800 -0.032 0.000 2.624 203 G HA2 -0.379 3.558 3.960 -0.040 0.000 0.221 203 G HA3 -0.379 3.558 3.960 -0.040 0.000 0.221 203 G C 1.633 176.475 174.900 -0.097 0.000 1.169 203 G CA 1.680 46.781 45.100 0.001 0.000 0.771 203 G HN 0.378 nan 8.290 nan 0.000 0.598 204 A N 0.539 123.092 122.820 -0.445 0.000 2.015 204 A HA 0.383 4.679 4.320 -0.040 0.000 0.219 204 A C 2.712 180.117 177.584 -0.299 0.000 1.163 204 A CA 2.115 53.752 52.037 -0.665 0.000 0.646 204 A CB -0.462 17.562 19.000 -1.626 0.000 0.806 204 A HN 0.885 nan 8.150 nan 0.000 0.448 205 A N -0.653 122.107 122.820 -0.100 0.000 1.935 205 A HA 0.153 4.449 4.320 -0.040 0.000 0.214 205 A C 2.131 179.857 177.584 0.236 0.000 1.178 205 A CA 1.290 53.480 52.037 0.254 0.000 0.640 205 A CB -0.667 18.479 19.000 0.243 0.000 0.825 205 A HN 0.314 nan 8.150 nan 0.000 0.447 206 V N 0.246 120.261 119.914 0.167 0.000 2.287 206 V HA -0.278 3.819 4.120 -0.040 0.000 0.248 206 V C 3.057 179.255 176.094 0.174 0.000 1.053 206 V CA 1.985 64.375 62.300 0.150 0.000 1.027 206 V CB -1.328 30.568 31.823 0.122 0.000 0.646 206 V HN 0.587 nan 8.190 nan 0.000 0.447 207 A N -0.758 122.226 122.820 0.272 0.000 1.908 207 A HA -0.291 4.005 4.320 -0.040 0.000 0.218 207 A C 2.173 179.879 177.584 0.202 0.000 1.181 207 A CA 2.217 54.416 52.037 0.270 0.000 0.627 207 A CB -0.848 18.333 19.000 0.303 0.000 0.818 207 A HN 0.642 nan 8.150 nan 0.000 0.445 208 Y N 0.700 121.081 120.300 0.134 0.000 2.081 208 Y HA -0.234 4.291 4.550 -0.041 0.000 0.280 208 Y C 2.381 178.353 175.900 0.119 0.000 1.163 208 Y CA 2.214 60.397 58.100 0.139 0.000 1.135 208 Y CB -0.492 38.078 38.460 0.183 0.000 0.970 208 Y HN 0.065 nan 8.280 nan 0.000 0.498 209 V N 0.355 120.340 119.914 0.118 0.000 2.358 209 V HA -0.295 3.801 4.120 -0.040 0.000 0.246 209 V C 2.672 178.757 176.094 -0.014 0.000 1.047 209 V CA 1.762 64.088 62.300 0.043 0.000 1.035 209 V CB -1.558 30.369 31.823 0.174 0.000 0.658 209 V HN 0.580 nan 8.190 nan 0.000 0.452 210 A N -0.083 122.740 122.820 0.005 0.000 1.933 210 A HA -0.284 4.012 4.320 -0.040 0.000 0.218 210 A C 2.074 179.636 177.584 -0.037 0.000 1.175 210 A CA 2.051 54.073 52.037 -0.025 0.000 0.628 210 A CB -0.651 18.329 19.000 -0.033 0.000 0.814 210 A HN 0.565 nan 8.150 nan 0.000 0.444 211 D N -0.330 120.047 120.400 -0.039 0.000 2.092 211 D HA -0.141 4.475 4.640 -0.040 0.000 0.193 211 D C 1.741 177.986 176.300 -0.092 0.000 0.994 211 D CA 1.144 55.115 54.000 -0.049 0.000 0.828 211 D CB -0.263 40.511 40.800 -0.042 0.000 0.963 211 D HN 0.189 nan 8.370 nan 0.000 0.450 212 L N 0.062 121.176 121.223 -0.182 0.000 2.042 212 L HA -0.075 4.241 4.340 -0.040 0.000 0.210 212 L C 2.165 179.002 176.870 -0.056 0.000 1.076 212 L CA 1.345 56.091 54.840 -0.158 0.000 0.749 212 L CB -0.448 41.473 42.059 -0.231 0.000 0.893 212 L HN 0.186 nan 8.230 nan 0.000 0.432 213 L N -0.889 120.311 121.223 -0.038 0.000 2.607 213 L HA 0.083 4.399 4.340 -0.040 0.000 0.228 213 L C 0.345 177.191 176.870 -0.040 0.000 1.123 213 L CA -0.175 54.649 54.840 -0.026 0.000 0.890 213 L CB -0.004 42.038 42.059 -0.029 0.000 1.103 213 L HN 0.120 nan 8.230 nan 0.000 0.468 214 K N 1.055 121.432 120.400 -0.039 0.000 3.150 214 K HA -0.146 4.151 4.320 -0.040 0.000 0.267 214 K C -0.579 175.989 176.600 -0.055 0.000 1.028 214 K CA 0.672 56.939 56.287 -0.033 0.000 0.753 214 K CB -1.785 30.701 32.500 -0.022 0.000 1.288 214 K HN 0.184 nan 8.250 nan 0.000 0.473 215 I N 0.739 121.266 120.570 -0.072 0.000 2.404 215 I HA 0.274 4.420 4.170 -0.040 0.000 0.293 215 I C -1.939 174.094 176.117 -0.141 0.000 0.992 215 I CA -2.759 58.471 61.300 -0.118 0.000 1.149 215 I CB 1.109 39.035 38.000 -0.125 0.000 1.315 215 I HN -0.191 nan 8.210 nan 0.000 0.446 216 P HA 0.077 nan 4.420 nan 0.000 0.264 216 P C -0.477 176.667 177.300 -0.261 0.000 1.193 216 P CA 0.187 63.078 63.100 -0.349 0.000 0.763 216 P CB 0.801 31.932 31.700 -0.948 0.000 0.810 217 V N 5.280 125.113 119.914 -0.135 0.000 2.656 217 V HA 0.629 4.725 4.120 -0.040 0.000 0.307 217 V C -0.576 175.391 176.094 -0.212 0.000 1.051 217 V CA -0.760 61.389 62.300 -0.253 0.000 0.893 217 V CB 2.196 33.835 31.823 -0.307 0.000 0.999 217 V HN 0.400 nan 8.190 nan 0.000 0.426 218 V N 3.762 123.466 119.914 -0.349 0.000 3.001 218 V HA 0.777 4.873 4.120 -0.040 0.000 0.314 218 V C -1.302 174.553 176.094 -0.398 0.000 1.099 218 V CA -0.822 61.370 62.300 -0.180 0.000 0.989 218 V CB 2.027 33.850 31.823 -0.001 0.000 1.040 218 V HN 0.682 nan 8.190 nan 0.000 0.434 219 F N 2.546 122.514 119.950 0.030 0.000 2.507 219 F HA 0.757 5.260 4.527 -0.039 0.000 0.325 219 F C -0.277 175.562 175.800 0.066 0.000 1.116 219 F CA -0.752 57.269 58.000 0.036 0.000 0.930 219 F CB 2.040 41.058 39.000 0.030 0.000 1.146 219 F HN 0.351 nan 8.300 nan 0.000 0.447 220 L N 4.905 126.269 121.223 0.236 0.000 2.316 220 L HA 0.532 4.848 4.340 -0.040 0.000 0.280 220 L C -0.659 176.334 176.870 0.205 0.000 1.006 220 L CA -0.757 54.206 54.840 0.206 0.000 0.836 220 L CB 1.242 43.409 42.059 0.180 0.000 1.221 220 L HN 0.433 nan 8.230 nan 0.000 0.418 221 K N 3.394 123.918 120.400 0.206 0.000 2.450 221 K HA 0.665 4.961 4.320 -0.040 0.000 0.257 221 K C -0.751 175.957 176.600 0.179 0.000 0.953 221 K CA -0.384 56.001 56.287 0.162 0.000 0.844 221 K CB 2.544 35.105 32.500 0.102 0.000 1.103 221 K HN 0.580 nan 8.250 nan 0.000 0.429 222 A N 2.930 125.837 122.820 0.145 0.000 2.271 222 A HA 0.438 4.734 4.320 -0.040 0.000 0.317 222 A C -0.080 177.576 177.584 0.119 0.000 1.245 222 A CA -0.711 51.415 52.037 0.148 0.000 0.857 222 A CB 0.613 19.683 19.000 0.118 0.000 1.175 222 A HN 0.392 nan 8.150 nan 0.000 0.512 223 V N 3.670 123.660 119.914 0.127 0.000 2.446 223 V HA 0.131 4.227 4.120 -0.040 0.000 0.276 223 V C 1.551 177.691 176.094 0.077 0.000 1.030 223 V CA 1.007 63.352 62.300 0.075 0.000 1.033 223 V CB 0.232 32.104 31.823 0.082 0.000 0.993 223 V HN 1.078 nan 8.190 nan 0.000 0.477 224 T N -0.227 114.380 114.554 0.088 0.000 3.037 224 T HA 0.139 4.466 4.350 -0.040 0.000 0.252 224 T C 0.291 175.042 174.700 0.084 0.000 1.073 224 T CA 0.284 62.451 62.100 0.113 0.000 1.091 224 T CB 0.072 69.083 68.868 0.238 0.000 0.935 224 T HN 0.806 nan 8.240 nan 0.000 0.488 225 D N 0.493 120.918 120.400 0.043 0.000 2.717 225 D HA 0.268 4.885 4.640 -0.040 0.000 0.223 225 D C -1.257 174.997 176.300 -0.076 0.000 1.240 225 D CA -0.810 53.191 54.000 0.002 0.000 0.801 225 D CB 1.526 42.342 40.800 0.026 0.000 1.556 225 D HN 0.151 nan 8.370 nan 0.000 0.462 226 L N 1.864 123.035 121.223 -0.088 0.000 2.261 226 L HA 0.199 4.515 4.340 -0.040 0.000 0.289 226 L C 1.589 178.325 176.870 -0.223 0.000 1.059 226 L CA -0.793 53.956 54.840 -0.151 0.000 0.816 226 L CB 1.732 43.741 42.059 -0.082 0.000 1.191 226 L HN 0.318 nan 8.230 nan 0.000 0.431 227 V N 1.510 121.165 119.914 -0.431 0.000 2.594 227 V HA -0.192 3.904 4.120 -0.040 0.000 0.253 227 V C 1.412 177.313 176.094 -0.322 0.000 1.069 227 V CA 1.880 63.881 62.300 -0.499 0.000 1.082 227 V CB -0.553 30.694 31.823 -0.961 0.000 0.680 227 V HN 0.968 nan 8.190 nan 0.000 0.469 228 D N -0.490 119.755 120.400 -0.258 0.000 2.424 228 D HA 0.209 4.825 4.640 -0.040 0.000 0.220 228 D C 0.819 177.101 176.300 -0.031 0.000 1.150 228 D CA 0.339 54.311 54.000 -0.046 0.000 0.831 228 D CB 0.005 40.871 40.800 0.109 0.000 0.981 228 D HN 0.291 nan 8.370 nan 0.000 0.500 229 G N 0.706 109.470 108.800 -0.060 0.000 2.510 229 G HA2 0.298 4.234 3.960 -0.040 0.000 0.280 229 G HA3 0.298 4.234 3.960 -0.040 0.000 0.280 229 G C 0.350 175.236 174.900 -0.023 0.000 1.386 229 G CA -0.219 44.861 45.100 -0.032 0.000 1.047 229 G HN 0.143 nan 8.290 nan 0.000 0.527 230 D N -1.544 118.847 120.400 -0.014 0.000 2.363 230 D HA 0.098 4.715 4.640 -0.040 0.000 0.214 230 D C 0.365 176.660 176.300 -0.009 0.000 1.093 230 D CA 0.084 54.079 54.000 -0.009 0.000 0.837 230 D CB 0.283 41.081 40.800 -0.003 0.000 0.948 230 D HN 0.192 nan 8.370 nan 0.000 0.507 231 K N 1.070 121.463 120.400 -0.012 0.000 2.164 231 K HA 0.467 4.763 4.320 -0.040 0.000 0.258 231 K C -2.633 173.963 176.600 -0.008 0.000 0.951 231 K CA -1.893 54.390 56.287 -0.006 0.000 0.844 231 K CB 1.492 33.991 32.500 -0.002 0.000 1.099 231 K HN -0.110 nan 8.250 nan 0.000 0.435 232 P HA -0.002 nan 4.420 nan 0.000 0.265 232 P C 0.310 177.616 177.300 0.010 0.000 1.193 232 P CA 0.098 63.200 63.100 0.002 0.000 0.765 232 P CB 0.641 32.346 31.700 0.009 0.000 0.823 233 T N 2.139 116.693 114.554 -0.001 0.000 2.607 233 T HA -0.245 4.081 4.350 -0.040 0.000 0.267 233 T C 1.766 176.508 174.700 0.070 0.000 1.049 233 T CA 2.086 64.188 62.100 0.003 0.000 1.162 233 T CB -0.711 68.130 68.868 -0.044 0.000 0.863 233 T HN 0.479 nan 8.240 nan 0.000 0.424 234 A N 1.271 124.134 122.820 0.071 0.000 1.873 234 A HA -0.222 4.074 4.320 -0.040 0.000 0.218 234 A C 2.216 179.899 177.584 0.166 0.000 1.193 234 A CA 2.350 54.476 52.037 0.149 0.000 0.629 234 A CB -0.893 18.166 19.000 0.098 0.000 0.826 234 A HN 0.693 nan 8.150 nan 0.000 0.447 235 E N -0.377 119.875 120.200 0.086 0.000 2.049 235 E HA -0.300 4.027 4.350 -0.040 0.000 0.198 235 E C 2.042 178.672 176.600 0.049 0.000 1.007 235 E CA 1.760 58.191 56.400 0.053 0.000 0.809 235 E CB -0.247 29.470 29.700 0.029 0.000 0.749 235 E HN 0.743 nan 8.360 nan 0.000 0.450 236 E N -0.740 119.496 120.200 0.061 0.000 2.106 236 E HA -0.199 4.128 4.350 -0.040 0.000 0.192 236 E C 1.885 178.534 176.600 0.082 0.000 0.984 236 E CA 1.091 57.522 56.400 0.051 0.000 0.806 236 E CB -0.303 29.420 29.700 0.038 0.000 0.750 236 E HN 0.391 nan 8.360 nan 0.000 0.458 237 F N 1.263 121.200 119.950 -0.022 0.000 2.069 237 F HA -0.197 4.305 4.527 -0.042 0.000 0.298 237 F C 1.749 177.544 175.800 -0.008 0.000 1.113 237 F CA 1.563 59.553 58.000 -0.017 0.000 1.214 237 F CB -0.398 38.592 39.000 -0.017 0.000 0.978 237 F HN -0.002 nan 8.300 nan 0.000 0.474 238 L N 0.057 121.114 121.223 -0.277 0.000 2.093 238 L HA -0.209 4.107 4.340 -0.040 0.000 0.208 238 L C 2.697 179.433 176.870 -0.223 0.000 1.085 238 L CA 1.656 56.276 54.840 -0.367 0.000 0.755 238 L CB -0.928 41.041 42.059 -0.149 0.000 0.904 238 L HN 0.324 nan 8.230 nan 0.000 0.435 239 Q N 0.203 119.933 119.800 -0.117 0.000 2.124 239 Q HA -0.193 4.123 4.340 -0.040 0.000 0.202 239 Q C 1.437 177.388 176.000 -0.082 0.000 0.977 239 Q CA 1.465 57.223 55.803 -0.075 0.000 0.850 239 Q CB 0.183 28.900 28.738 -0.035 0.000 0.901 239 Q HN 0.506 nan 8.270 nan 0.000 0.429 240 N N -0.036 118.610 118.700 -0.090 0.000 2.254 240 N HA -0.030 4.686 4.740 -0.040 0.000 0.190 240 N C 1.441 176.899 175.510 -0.087 0.000 1.107 240 N CA 0.029 53.042 53.050 -0.061 0.000 0.869 240 N CB 0.237 38.715 38.487 -0.015 0.000 0.983 240 N HN 0.168 nan 8.380 nan 0.000 0.487 241 L N 1.502 122.615 121.223 -0.184 0.000 2.013 241 L HA -0.163 4.153 4.340 -0.040 0.000 0.212 241 L C 1.860 178.665 176.870 -0.108 0.000 1.073 241 L CA 1.872 56.586 54.840 -0.210 0.000 0.753 241 L CB -1.127 40.686 42.059 -0.410 0.000 0.890 241 L HN 0.044 nan 8.230 nan 0.000 0.432 242 T N -1.397 113.099 114.554 -0.096 0.000 2.701 242 T HA -0.140 4.186 4.350 -0.040 0.000 0.263 242 T C 1.945 176.621 174.700 -0.039 0.000 1.040 242 T CA 1.638 63.702 62.100 -0.061 0.000 1.147 242 T CB -0.411 68.422 68.868 -0.057 0.000 0.865 242 T HN 0.199 nan 8.240 nan 0.000 0.426 243 V N 1.292 121.185 119.914 -0.034 0.000 2.427 243 V HA -0.105 3.992 4.120 -0.040 0.000 0.248 243 V C 2.622 178.712 176.094 -0.007 0.000 1.051 243 V CA 1.186 63.474 62.300 -0.019 0.000 1.048 243 V CB -0.513 31.300 31.823 -0.016 0.000 0.666 243 V HN 0.310 nan 8.190 nan 0.000 0.456 244 V N -0.472 119.440 119.914 -0.003 0.000 2.548 244 V HA -0.200 3.896 4.120 -0.040 0.000 0.249 244 V C 2.502 178.610 176.094 0.023 0.000 1.055 244 V CA 2.254 64.566 62.300 0.020 0.000 1.065 244 V CB -0.785 31.060 31.823 0.037 0.000 0.681 244 V HN 0.584 nan 8.190 nan 0.000 0.462 245 T N 0.543 115.101 114.554 0.006 0.000 2.746 245 T HA -0.133 4.194 4.350 -0.040 0.000 0.267 245 T C 2.105 176.804 174.700 -0.001 0.000 1.039 245 T CA 1.579 63.682 62.100 0.006 0.000 1.142 245 T CB -0.329 68.533 68.868 -0.010 0.000 0.866 245 T HN 0.567 nan 8.240 nan 0.000 0.444 246 A N 1.587 124.402 122.820 -0.008 0.000 1.877 246 A HA 0.118 4.414 4.320 -0.040 0.000 0.216 246 A C 2.678 180.262 177.584 0.001 0.000 1.186 246 A CA 1.913 53.944 52.037 -0.010 0.000 0.620 246 A CB -1.240 17.751 19.000 -0.015 0.000 0.822 246 A HN 0.498 nan 8.150 nan 0.000 0.443 247 A N -0.404 122.422 122.820 0.009 0.000 1.903 247 A HA -0.160 4.137 4.320 -0.040 0.000 0.219 247 A C 2.179 179.783 177.584 0.032 0.000 1.191 247 A CA 2.007 54.056 52.037 0.020 0.000 0.638 247 A CB -0.729 18.288 19.000 0.029 0.000 0.823 247 A HN 0.813 nan 8.150 nan 0.000 0.451 248 L N -0.101 121.145 121.223 0.038 0.000 2.046 248 L HA -0.153 4.163 4.340 -0.040 0.000 0.208 248 L C 2.377 179.269 176.870 0.037 0.000 1.077 248 L CA 2.678 57.549 54.840 0.052 0.000 0.747 248 L CB -0.626 41.468 42.059 0.059 0.000 0.896 248 L HN 0.553 nan 8.230 nan 0.000 0.432 249 E N -0.049 120.157 120.200 0.010 0.000 2.070 249 E HA -0.228 4.098 4.350 -0.040 0.000 0.197 249 E C 2.046 178.660 176.600 0.024 0.000 1.004 249 E CA 1.593 57.991 56.400 -0.004 0.000 0.805 249 E CB -0.626 29.061 29.700 -0.022 0.000 0.744 249 E HN 0.599 nan 8.360 nan 0.000 0.451 250 G N -0.059 108.753 108.800 0.020 0.000 2.446 250 G HA2 -0.280 3.656 3.960 -0.040 0.000 0.217 250 G HA3 -0.280 3.656 3.960 -0.040 0.000 0.217 250 G C 1.721 176.648 174.900 0.046 0.000 1.168 250 G CA 1.587 46.702 45.100 0.024 0.000 0.771 250 G HN 0.342 nan 8.290 nan 0.000 0.551 251 T N 1.468 116.052 114.554 0.051 0.000 2.770 251 T HA 0.109 4.435 4.350 -0.040 0.000 0.263 251 T C 2.843 177.603 174.700 0.099 0.000 1.039 251 T CA 1.402 63.539 62.100 0.063 0.000 1.142 251 T CB -0.393 68.510 68.868 0.059 0.000 0.868 251 T HN 0.364 nan 8.240 nan 0.000 0.435 252 A N 1.329 124.217 122.820 0.114 0.000 1.940 252 A HA -0.142 4.154 4.320 -0.040 0.000 0.219 252 A C 2.513 180.203 177.584 0.176 0.000 1.176 252 A CA 2.100 54.238 52.037 0.169 0.000 0.631 252 A CB -1.268 17.787 19.000 0.091 0.000 0.814 252 A HN 0.477 nan 8.150 nan 0.000 0.446 253 T N 0.071 114.730 114.554 0.175 0.000 2.708 253 T HA -0.148 4.178 4.350 -0.040 0.000 0.266 253 T C 1.912 176.761 174.700 0.247 0.000 1.037 253 T CA 1.787 64.066 62.100 0.298 0.000 1.146 253 T CB -0.209 68.778 68.868 0.197 0.000 0.865 253 T HN 0.572 nan 8.240 nan 0.000 0.435 254 K N 0.496 120.993 120.400 0.162 0.000 2.148 254 K HA 0.001 4.297 4.320 -0.040 0.000 0.204 254 K C 2.325 179.034 176.600 0.181 0.000 1.050 254 K CA 0.682 57.059 56.287 0.150 0.000 0.942 254 K CB -0.355 32.199 32.500 0.089 0.000 0.724 254 K HN 0.140 nan 8.250 nan 0.000 0.446 255 V N 1.857 121.869 119.914 0.164 0.000 2.261 255 V HA -0.261 3.836 4.120 -0.040 0.000 0.246 255 V C 2.170 178.390 176.094 0.211 0.000 1.047 255 V CA 1.692 64.100 62.300 0.180 0.000 1.015 255 V CB -0.334 31.579 31.823 0.150 0.000 0.642 255 V HN 0.255 nan 8.190 nan 0.000 0.446 256 I N 0.494 121.171 120.570 0.179 0.000 2.208 256 I HA -0.260 3.886 4.170 -0.040 0.000 0.245 256 I C 2.318 178.527 176.117 0.153 0.000 1.097 256 I CA 1.567 62.927 61.300 0.100 0.000 1.363 256 I CB -0.495 37.430 38.000 -0.124 0.000 1.051 256 I HN 0.367 nan 8.210 nan 0.000 0.413 257 N N 0.280 119.114 118.700 0.225 0.000 2.244 257 N HA -0.181 4.535 4.740 -0.040 0.000 0.183 257 N C 1.754 177.388 175.510 0.207 0.000 1.016 257 N CA 1.232 54.426 53.050 0.240 0.000 0.866 257 N CB -0.364 38.268 38.487 0.242 0.000 0.980 257 N HN 0.296 nan 8.380 nan 0.000 0.430 258 F N 1.521 121.523 119.950 0.087 0.000 2.163 258 F HA 0.097 4.600 4.527 -0.041 0.000 0.297 258 F C 2.125 177.957 175.800 0.053 0.000 1.094 258 F CA 0.712 58.750 58.000 0.064 0.000 1.290 258 F CB -0.181 38.852 39.000 0.056 0.000 1.017 258 F HN -0.116 nan 8.300 nan 0.000 0.483 259 I N 0.236 120.877 120.570 0.119 0.000 2.286 259 I HA -0.288 3.858 4.170 -0.040 0.000 0.248 259 I C 0.528 176.610 176.117 -0.058 0.000 1.115 259 I CA 0.703 62.012 61.300 0.015 0.000 1.392 259 I CB -0.743 37.291 38.000 0.058 0.000 1.065 259 I HN 0.082 nan 8.210 nan 0.000 0.418 260 N N 1.179 119.873 118.700 -0.010 0.000 2.315 260 N HA -0.005 4.711 4.740 -0.040 0.000 0.270 260 N C 0.864 176.340 175.510 -0.058 0.000 1.329 260 N CA 1.356 54.404 53.050 -0.002 0.000 0.860 260 N CB 0.333 38.861 38.487 0.067 0.000 1.095 260 N HN 0.425 nan 8.380 nan 0.000 0.487 261 G N 2.537 111.306 108.800 -0.051 0.000 2.205 261 G HA2 -0.301 3.635 3.960 -0.040 0.000 0.261 261 G HA3 -0.301 3.635 3.960 -0.040 0.000 0.261 261 G C 0.136 174.988 174.900 -0.081 0.000 0.980 261 G CA 0.236 45.300 45.100 -0.060 0.000 0.632 261 G HN 0.664 nan 8.290 nan 0.000 0.533 262 R N 0.622 121.058 120.500 -0.107 0.000 2.536 262 R HA 0.518 4.834 4.340 -0.040 0.000 0.279 262 R C 0.500 176.767 176.300 -0.055 0.000 1.001 262 R CA -0.141 55.895 56.100 -0.107 0.000 1.027 262 R CB 0.594 30.781 30.300 -0.188 0.000 1.096 262 R HN 0.538 nan 8.270 nan 0.000 0.502 263 N N 0.498 119.180 118.700 -0.030 0.000 2.413 263 N HA 0.093 4.809 4.740 -0.040 0.000 0.266 263 N C 0.736 176.267 175.510 0.034 0.000 1.238 263 N CA -0.603 52.444 53.050 -0.005 0.000 0.972 263 N CB 0.613 39.101 38.487 0.002 0.000 1.210 263 N HN 0.458 nan 8.380 nan 0.000 0.547 264 L N -0.839 120.413 121.223 0.049 0.000 2.042 264 L HA -0.181 4.135 4.340 -0.040 0.000 0.210 264 L C 2.366 179.402 176.870 0.276 0.000 1.076 264 L CA 1.686 56.610 54.840 0.139 0.000 0.749 264 L CB -0.555 41.548 42.059 0.073 0.000 0.893 264 L HN 0.850 nan 8.230 nan 0.000 0.432 265 S N -1.540 114.262 115.700 0.169 0.000 2.522 265 S HA -0.142 4.305 4.470 -0.040 0.000 0.227 265 S C 1.457 176.107 174.600 0.084 0.000 0.986 265 S CA 0.809 59.083 58.200 0.123 0.000 0.929 265 S CB -0.164 63.083 63.200 0.078 0.000 0.769 265 S HN 0.372 nan 8.310 nan 0.000 0.529 266 D N 0.184 120.633 120.400 0.082 0.000 2.360 266 D HA 0.375 4.992 4.640 -0.040 0.000 0.210 266 D C -0.119 176.252 176.300 0.117 0.000 1.047 266 D CA 0.235 54.275 54.000 0.066 0.000 0.854 266 D CB 0.518 41.326 40.800 0.013 0.000 0.936 266 D HN 0.301 nan 8.370 nan 0.000 0.514 267 L N 0.000 121.328 121.223 0.175 0.000 2.949 267 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 267 L CA 0.000 55.003 54.840 0.272 0.000 0.813 267 L CB 0.000 42.283 42.059 0.374 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502