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 3o8p_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILGFGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.350 176.300 0.083 0.000 0.893 5 R CA 0.000 56.167 56.100 0.111 0.000 0.921 5 R CB 0.000 30.391 30.300 0.151 0.000 0.687 6 P HA 0.186 nan 4.420 nan 0.000 0.272 6 P C -0.709 176.571 177.300 -0.034 0.000 1.230 6 P CA -0.183 62.855 63.100 -0.104 0.000 0.788 6 P CB 0.643 32.136 31.700 -0.346 0.000 0.949 7 T N 1.569 116.084 114.554 -0.065 0.000 2.832 7 T HA 0.344 4.355 4.350 -0.565 0.000 0.296 7 T C -0.080 174.599 174.700 -0.034 0.000 0.968 7 T CA 0.177 62.306 62.100 0.049 0.000 1.107 7 T CB -0.108 68.784 68.868 0.040 0.000 0.916 7 T HN 0.150 nan 8.240 nan 0.000 0.517 8 F N 2.669 122.636 119.950 0.028 0.000 2.425 8 F HA 0.564 4.750 4.527 -0.567 0.000 0.331 8 F C 0.065 175.933 175.800 0.115 0.000 1.085 8 F CA -1.080 56.925 58.000 0.008 0.000 1.028 8 F CB 1.112 40.093 39.000 -0.032 0.000 1.177 8 F HN 0.587 nan 8.300 nan 0.000 0.487 9 Y N 0.556 120.953 120.300 0.161 0.000 2.536 9 Y HA 0.801 5.013 4.550 -0.564 0.000 0.347 9 Y C -0.958 175.044 175.900 0.169 0.000 1.000 9 Y CA -1.679 56.501 58.100 0.133 0.000 1.051 9 Y CB 1.282 39.786 38.460 0.074 0.000 1.259 9 Y HN 0.602 nan 8.280 nan 0.000 0.468 10 R N 2.339 122.975 120.500 0.228 0.000 2.778 10 R HA 0.704 4.705 4.340 -0.565 0.000 0.277 10 R C -1.566 174.870 176.300 0.228 0.000 0.977 10 R CA -0.967 55.228 56.100 0.159 0.000 0.950 10 R CB 2.351 32.742 30.300 0.152 0.000 1.165 10 R HN 0.976 nan 8.270 nan 0.000 0.474 11 Q N 0.958 120.881 119.800 0.205 0.000 2.403 11 Q HA 0.118 4.119 4.340 -0.565 0.000 0.267 11 Q C -1.678 174.432 176.000 0.184 0.000 0.991 11 Q CA -0.449 55.472 55.803 0.198 0.000 0.906 11 Q CB 2.685 31.558 28.738 0.225 0.000 1.422 11 Q HN 0.775 nan 8.270 nan 0.000 0.400 12 E N 4.289 124.568 120.200 0.133 0.000 2.194 12 E HA 0.274 4.286 4.350 -0.565 0.000 0.284 12 E C -1.176 175.456 176.600 0.054 0.000 1.035 12 E CA -0.402 56.071 56.400 0.123 0.000 0.836 12 E CB 0.634 30.391 29.700 0.096 0.000 1.070 12 E HN 0.347 nan 8.360 nan 0.000 0.401 13 L N 4.583 125.824 121.223 0.031 0.000 2.372 13 L HA 0.259 4.261 4.340 -0.565 0.000 0.273 13 L C -0.238 176.632 176.870 -0.001 0.000 0.989 13 L CA -0.474 54.302 54.840 -0.105 0.000 0.841 13 L CB 0.489 42.270 42.059 -0.463 0.000 1.225 13 L HN 0.716 nan 8.230 nan 0.000 0.414 14 N N 2.852 121.555 118.700 0.005 0.000 2.667 14 N HA -0.280 4.122 4.740 -0.565 0.000 0.263 14 N C 0.369 175.923 175.510 0.073 0.000 1.038 14 N CA 0.728 53.799 53.050 0.035 0.000 0.749 14 N CB -0.653 37.852 38.487 0.030 0.000 0.892 14 N HN 0.608 nan 8.380 nan 0.000 0.546 15 K N -2.845 117.598 120.400 0.071 0.000 3.446 15 K HA -0.193 3.789 4.320 -0.565 0.000 0.312 15 K C -0.978 175.681 176.600 0.099 0.000 1.329 15 K CA 1.860 58.190 56.287 0.072 0.000 0.935 15 K CB -1.342 31.188 32.500 0.050 0.000 1.281 15 K HN 0.652 nan 8.250 nan 0.000 0.457 16 T N -0.324 114.327 114.554 0.161 0.000 2.893 16 T HA 0.586 4.597 4.350 -0.565 0.000 0.291 16 T C -0.072 174.800 174.700 0.286 0.000 1.028 16 T CA -1.018 61.200 62.100 0.197 0.000 0.995 16 T CB 1.776 70.768 68.868 0.206 0.000 1.051 16 T HN 0.002 nan 8.240 nan 0.000 0.470 17 I N 2.112 122.815 120.570 0.221 0.000 2.363 17 I HA 0.181 4.012 4.170 -0.565 0.000 0.292 17 I C -0.683 175.641 176.117 0.345 0.000 1.075 17 I CA -0.707 60.744 61.300 0.253 0.000 1.333 17 I CB -0.180 37.916 38.000 0.159 0.000 1.415 17 I HN 0.657 nan 8.210 nan 0.000 0.502 18 W N 5.556 126.941 121.300 0.142 0.000 2.351 18 W HA 0.388 4.710 4.660 -0.564 0.000 0.311 18 W C 0.617 177.203 176.519 0.112 0.000 1.168 18 W CA -0.488 56.990 57.345 0.223 0.000 1.200 18 W CB 0.663 30.235 29.460 0.187 0.000 1.221 18 W HN 0.429 nan 8.180 nan 0.000 0.519 19 E N 3.297 123.655 120.200 0.263 0.000 2.325 19 E HA 0.451 4.462 4.350 -0.565 0.000 0.248 19 E C -1.363 175.256 176.600 0.032 0.000 0.912 19 E CA -0.477 55.986 56.400 0.106 0.000 0.782 19 E CB 0.976 30.762 29.700 0.143 0.000 1.264 19 E HN 0.329 nan 8.360 nan 0.000 0.417 20 V N 1.297 121.108 119.914 -0.172 0.000 2.914 20 V HA 0.720 4.501 4.120 -0.565 0.000 0.314 20 V C -2.760 172.921 176.094 -0.688 0.000 1.084 20 V CA -2.863 59.181 62.300 -0.426 0.000 0.963 20 V CB 1.527 33.211 31.823 -0.231 0.000 1.025 20 V HN 0.478 nan 8.190 nan 0.000 0.432 21 P HA 0.105 nan 4.420 nan 0.000 0.266 21 P C 0.688 177.823 177.300 -0.274 0.000 1.193 21 P CA 0.281 62.832 63.100 -0.914 0.000 0.770 21 P CB 0.340 31.503 31.700 -0.896 0.000 0.836 22 E N 3.306 123.450 120.200 -0.093 0.000 2.333 22 E HA -0.253 3.758 4.350 -0.565 0.000 0.198 22 E C 1.751 178.315 176.600 -0.060 0.000 1.007 22 E CA 0.482 56.937 56.400 0.092 0.000 0.845 22 E CB -0.481 29.223 29.700 0.005 0.000 0.766 22 E HN 0.339 nan 8.360 nan 0.000 0.507 23 R N 0.695 121.036 120.500 -0.265 0.000 2.154 23 R HA -0.165 3.836 4.340 -0.565 0.000 0.248 23 R C -0.064 175.965 176.300 -0.452 0.000 1.155 23 R CA 1.219 57.051 56.100 -0.447 0.000 0.979 23 R CB -0.163 29.680 30.300 -0.761 0.000 0.869 23 R HN 0.263 nan 8.270 nan 0.000 0.452 24 Y N 1.272 121.597 120.300 0.042 0.000 2.385 24 Y HA 0.274 4.485 4.550 -0.565 0.000 0.341 24 Y C -0.007 176.040 175.900 0.244 0.000 0.965 24 Y CA -0.941 57.229 58.100 0.117 0.000 1.180 24 Y CB 1.281 39.788 38.460 0.078 0.000 1.139 24 Y HN -0.005 nan 8.280 nan 0.000 0.502 25 Q N 2.170 122.179 119.800 0.349 0.000 2.297 25 Q HA 0.313 4.314 4.340 -0.565 0.000 0.268 25 Q C -0.124 176.021 176.000 0.241 0.000 1.045 25 Q CA -0.818 55.139 55.803 0.257 0.000 0.861 25 Q CB 1.675 30.507 28.738 0.158 0.000 1.344 25 Q HN 0.739 nan 8.270 nan 0.000 0.452 26 N N 0.517 119.305 118.700 0.147 0.000 2.738 26 N HA -0.193 4.208 4.740 -0.565 0.000 0.249 26 N C -0.641 174.933 175.510 0.107 0.000 1.047 26 N CA 0.400 53.510 53.050 0.099 0.000 0.707 26 N CB -1.437 37.089 38.487 0.066 0.000 0.937 26 N HN 0.509 nan 8.380 nan 0.000 0.545 27 L N 0.483 121.777 121.223 0.118 0.000 2.540 27 L HA 0.075 4.077 4.340 -0.565 0.000 0.276 27 L C 1.015 177.855 176.870 -0.051 0.000 1.212 27 L CA 0.638 55.494 54.840 0.026 0.000 0.893 27 L CB 0.600 42.636 42.059 -0.038 0.000 1.138 27 L HN 0.262 nan 8.230 nan 0.000 0.491 28 S N 5.004 120.659 115.700 -0.075 0.000 2.776 28 S HA 0.478 4.609 4.470 -0.565 0.000 0.284 28 S C -2.610 171.928 174.600 -0.104 0.000 1.160 28 S CA -1.400 56.754 58.200 -0.077 0.000 1.051 28 S CB 1.708 64.896 63.200 -0.020 0.000 1.037 28 S HN 0.220 nan 8.310 nan 0.000 0.485 29 P HA 0.038 nan 4.420 nan 0.000 0.261 29 P C 0.774 178.044 177.300 -0.049 0.000 1.183 29 P CA -0.097 62.929 63.100 -0.123 0.000 0.761 29 P CB 0.685 32.318 31.700 -0.112 0.000 0.785 30 V N 1.189 121.090 119.914 -0.020 0.000 3.556 30 V HA 0.640 4.422 4.120 -0.565 0.000 0.287 30 V C 0.612 176.715 176.094 0.014 0.000 1.422 30 V CA 0.718 63.020 62.300 0.004 0.000 1.038 30 V CB -0.250 31.584 31.823 0.019 0.000 0.850 30 V HN 0.713 nan 8.190 nan 0.000 0.437 31 G N 0.156 108.967 108.800 0.019 0.000 2.368 31 G HA2 0.491 4.112 3.960 -0.565 0.000 0.302 31 G HA3 0.491 4.112 3.960 -0.565 0.000 0.302 31 G C -0.763 174.158 174.900 0.036 0.000 1.329 31 G CA 0.163 45.276 45.100 0.022 0.000 0.935 31 G HN 1.471 nan 8.290 nan 0.000 0.590 32 S N -1.979 113.733 115.700 0.019 0.000 2.643 32 S HA 0.975 5.106 4.470 -0.565 0.000 0.270 32 S C -0.134 174.451 174.600 -0.024 0.000 1.166 32 S CA 0.098 58.302 58.200 0.007 0.000 0.815 32 S CB 1.588 64.792 63.200 0.006 0.000 1.139 32 S HN 2.840 nan 8.310 nan 0.000 0.472 33 G N -0.546 108.215 108.800 -0.065 0.000 2.315 33 G HA2 0.570 4.191 3.960 -0.565 0.000 0.197 33 G HA3 0.570 4.191 3.960 -0.565 0.000 0.197 33 G C 0.364 175.159 174.900 -0.176 0.000 2.750 33 G CA 0.065 45.111 45.100 -0.088 0.000 0.960 33 G HN 1.405 nan 8.290 nan 0.000 0.557 34 A N 1.549 124.173 122.820 -0.325 0.000 1.972 34 A HA 0.333 4.315 4.320 -0.565 0.000 0.219 34 A C 1.589 178.856 177.584 -0.528 0.000 1.169 34 A CA 2.821 54.473 52.037 -0.642 0.000 0.635 34 A CB -0.449 17.786 19.000 -1.275 0.000 0.810 34 A HN 1.858 nan 8.150 nan 0.000 0.446 35 Y N -4.095 116.038 120.300 -0.279 0.000 2.910 35 Y HA 0.017 4.232 4.550 -0.559 0.000 0.434 35 Y C 0.748 176.447 175.900 -0.334 0.000 1.522 35 Y CA 0.099 57.949 58.100 -0.418 0.000 1.765 35 Y CB -1.697 36.334 38.460 -0.715 0.000 0.968 35 Y HN 1.161 nan 8.280 nan 0.000 0.420 36 G N -0.380 108.359 108.800 -0.102 0.000 2.315 36 G HA2 0.529 4.150 3.960 -0.565 0.000 0.294 36 G HA3 0.529 4.150 3.960 -0.565 0.000 0.294 36 G C -1.405 173.474 174.900 -0.035 0.000 1.300 36 G CA -0.037 44.998 45.100 -0.108 0.000 0.843 36 G HN 0.277 nan 8.290 nan 0.000 0.527 37 S N -1.488 114.228 115.700 0.026 0.000 2.542 37 S HA 0.780 4.911 4.470 -0.565 0.000 0.293 37 S C -0.604 174.184 174.600 0.313 0.000 1.089 37 S CA -0.539 57.767 58.200 0.178 0.000 0.961 37 S CB 1.941 65.330 63.200 0.314 0.000 1.062 37 S HN 0.974 nan 8.310 nan 0.000 0.483 38 V N 1.883 121.950 119.914 0.255 0.000 2.540 38 V HA 0.511 4.292 4.120 -0.565 0.000 0.302 38 V C -0.481 175.700 176.094 0.143 0.000 1.035 38 V CA -0.693 61.753 62.300 0.244 0.000 0.873 38 V CB 1.299 33.197 31.823 0.125 0.000 0.992 38 V HN 0.999 nan 8.190 nan 0.000 0.428 39 C N 3.281 122.653 119.300 0.120 0.000 2.435 39 C HA 0.858 4.979 4.460 -0.565 0.000 0.333 39 C C 0.847 175.854 174.990 0.029 0.000 1.202 39 C CA -0.805 58.173 59.018 -0.067 0.000 1.830 39 C CB 1.316 28.846 27.740 -0.350 0.000 2.326 39 C HN 1.017 nan 8.230 nan 0.000 0.507 40 A N 1.824 124.655 122.820 0.018 0.000 2.388 40 A HA 0.733 4.714 4.320 -0.565 0.000 0.257 40 A C 0.040 177.672 177.584 0.080 0.000 1.095 40 A CA 0.072 52.142 52.037 0.055 0.000 0.791 40 A CB 0.217 19.250 19.000 0.055 0.000 1.029 40 A HN 1.445 nan 8.150 nan 0.000 0.489 41 A N 1.267 124.162 122.820 0.125 0.000 2.498 41 A HA 0.674 4.655 4.320 -0.565 0.000 0.298 41 A C -1.047 176.689 177.584 0.253 0.000 1.075 41 A CA -0.502 51.655 52.037 0.200 0.000 0.714 41 A CB 0.868 20.008 19.000 0.233 0.000 1.299 41 A HN 1.202 nan 8.150 nan 0.000 0.407 42 F N 1.846 121.882 119.950 0.143 0.000 2.404 42 F HA 0.391 4.580 4.527 -0.563 0.000 0.358 42 F C 0.071 175.960 175.800 0.149 0.000 1.120 42 F CA -0.266 57.805 58.000 0.118 0.000 1.144 42 F CB 0.786 39.826 39.000 0.067 0.000 1.133 42 F HN 0.552 nan 8.300 nan 0.000 0.495 43 D N 4.452 124.666 120.400 -0.311 0.000 2.365 43 D HA 0.044 4.345 4.640 -0.565 0.000 0.237 43 D C 1.261 177.304 176.300 -0.429 0.000 1.190 43 D CA 0.071 53.945 54.000 -0.211 0.000 0.867 43 D CB 1.189 41.958 40.800 -0.053 0.000 1.050 43 D HN 0.706 nan 8.370 nan 0.000 0.491 44 T N 1.120 115.568 114.554 -0.176 0.000 3.035 44 T HA -0.079 3.932 4.350 -0.565 0.000 0.268 44 T C 1.603 176.262 174.700 -0.069 0.000 1.109 44 T CA 0.656 62.757 62.100 0.002 0.000 1.119 44 T CB 0.110 69.035 68.868 0.095 0.000 0.900 44 T HN 0.260 nan 8.240 nan 0.000 0.503 45 K N 0.987 121.301 120.400 -0.143 0.000 2.103 45 K HA -0.044 3.937 4.320 -0.565 0.000 0.204 45 K C 2.470 179.018 176.600 -0.087 0.000 1.052 45 K CA 1.758 57.982 56.287 -0.106 0.000 0.945 45 K CB -0.083 32.345 32.500 -0.120 0.000 0.722 45 K HN 0.674 nan 8.250 nan 0.000 0.443 46 T N -4.945 109.531 114.554 -0.130 0.000 2.955 46 T HA 0.180 4.191 4.350 -0.565 0.000 0.251 46 T C 1.213 175.829 174.700 -0.140 0.000 1.002 46 T CA 0.580 62.617 62.100 -0.105 0.000 0.970 46 T CB 0.862 69.680 68.868 -0.084 0.000 1.091 46 T HN 0.242 nan 8.240 nan 0.000 0.495 47 G N 1.600 110.227 108.800 -0.289 0.000 2.143 47 G HA2 -0.191 3.430 3.960 -0.565 0.000 0.248 47 G HA3 -0.191 3.430 3.960 -0.565 0.000 0.248 47 G C -0.181 174.486 174.900 -0.388 0.000 0.991 47 G CA 0.396 45.295 45.100 -0.335 0.000 0.689 47 G HN 0.671 nan 8.290 nan 0.000 0.522 48 L N 0.131 121.111 121.223 -0.405 0.000 2.331 48 L HA 0.636 4.637 4.340 -0.565 0.000 0.275 48 L C 0.983 177.706 176.870 -0.246 0.000 1.022 48 L CA -1.219 53.497 54.840 -0.207 0.000 0.812 48 L CB 1.216 43.229 42.059 -0.076 0.000 1.257 48 L HN -0.006 nan 8.230 nan 0.000 0.435 49 R N 1.902 122.366 120.500 -0.061 0.000 2.340 49 R HA 0.486 4.487 4.340 -0.565 0.000 0.300 49 R C -0.495 175.828 176.300 0.037 0.000 1.069 49 R CA -0.361 55.755 56.100 0.026 0.000 0.984 49 R CB 1.380 31.744 30.300 0.106 0.000 1.003 49 R HN 0.535 nan 8.270 nan 0.000 0.459 50 V N -1.368 118.580 119.914 0.055 0.000 3.126 50 V HA 0.871 4.653 4.120 -0.565 0.000 0.314 50 V C -0.431 175.693 176.094 0.050 0.000 1.138 50 V CA -1.257 61.070 62.300 0.044 0.000 1.034 50 V CB 1.987 33.827 31.823 0.028 0.000 1.075 50 V HN 0.789 nan 8.190 nan 0.000 0.442 51 A N 1.403 124.242 122.820 0.033 0.000 2.276 51 A HA 0.798 4.779 4.320 -0.565 0.000 0.316 51 A C -0.525 177.075 177.584 0.027 0.000 1.229 51 A CA -0.567 51.497 52.037 0.046 0.000 0.851 51 A CB 0.931 19.963 19.000 0.052 0.000 1.165 51 A HN 1.343 nan 8.150 nan 0.000 0.513 52 V N 3.269 123.239 119.914 0.093 0.000 2.378 52 V HA 0.378 4.159 4.120 -0.565 0.000 0.288 52 V C 0.122 176.379 176.094 0.273 0.000 1.016 52 V CA -0.598 61.790 62.300 0.146 0.000 0.840 52 V CB 1.302 33.278 31.823 0.256 0.000 0.994 52 V HN 0.899 nan 8.190 nan 0.000 0.431 53 K N 4.515 124.971 120.400 0.092 0.000 2.265 53 K HA 0.430 4.411 4.320 -0.565 0.000 0.267 53 K C -0.311 176.136 176.600 -0.254 0.000 0.994 53 K CA -0.656 55.645 56.287 0.023 0.000 0.860 53 K CB 1.045 33.529 32.500 -0.026 0.000 1.099 53 K HN 0.630 nan 8.250 nan 0.000 0.448 54 K N 5.997 126.086 120.400 -0.519 0.000 2.248 54 K HA 0.141 4.122 4.320 -0.565 0.000 0.281 54 K C 0.918 177.135 176.600 -0.638 0.000 1.054 54 K CA -0.344 55.312 56.287 -1.052 0.000 0.903 54 K CB 0.729 32.211 32.500 -1.696 0.000 1.077 54 K HN 0.730 nan 8.250 nan 0.000 0.474 55 L N 2.342 123.196 121.223 -0.614 0.000 2.046 55 L HA -0.153 3.848 4.340 -0.565 0.000 0.208 55 L C 0.571 177.241 176.870 -0.333 0.000 1.077 55 L CA 1.240 55.829 54.840 -0.419 0.000 0.747 55 L CB -0.332 41.474 42.059 -0.422 0.000 0.896 55 L HN 1.000 nan 8.230 nan 0.000 0.432 56 S N 0.489 115.987 115.700 -0.337 0.000 3.740 56 S HA -0.147 3.984 4.470 -0.565 0.000 0.713 56 S C 0.275 174.792 174.600 -0.138 0.000 0.505 56 S CA 0.025 58.103 58.200 -0.205 0.000 1.448 56 S CB -0.942 62.175 63.200 -0.137 0.000 0.874 56 S HN 0.547 nan 8.310 nan 0.000 1.048 57 R N 1.024 121.438 120.500 -0.143 0.000 3.264 57 R HA -0.139 3.862 4.340 -0.565 0.000 0.251 57 R C -1.877 174.366 176.300 -0.094 0.000 0.971 57 R CA 0.846 56.892 56.100 -0.089 0.000 0.658 57 R CB -1.978 28.300 30.300 -0.037 0.000 1.095 57 R HN 0.619 nan 8.270 nan 0.000 0.443 58 P HA -0.108 nan 4.420 nan 0.000 0.223 58 P C 0.392 177.192 177.300 -0.832 0.000 1.151 58 P CA 1.188 63.866 63.100 -0.704 0.000 0.787 58 P CB 0.106 31.150 31.700 -1.094 0.000 0.788 59 F N -0.623 119.295 119.950 -0.053 0.000 2.881 59 F HA 0.375 4.560 4.527 -0.570 0.000 0.343 59 F C 2.107 177.882 175.800 -0.043 0.000 1.233 59 F CA -0.760 57.221 58.000 -0.031 0.000 1.262 59 F CB -0.563 38.392 39.000 -0.075 0.000 0.980 59 F HN -0.162 nan 8.300 nan 0.000 0.506 60 Q N 1.089 120.889 119.800 -0.000 0.000 2.030 60 Q HA -0.125 3.876 4.340 -0.565 0.000 0.204 60 Q C 0.787 176.737 176.000 -0.083 0.000 0.986 60 Q CA 1.903 57.620 55.803 -0.144 0.000 0.843 60 Q CB 0.309 28.735 28.738 -0.520 0.000 0.904 60 Q HN 0.518 nan 8.270 nan 0.000 0.420 61 S N -2.757 112.920 115.700 -0.038 0.000 2.794 61 S HA 0.303 4.434 4.470 -0.565 0.000 0.299 61 S C 0.781 175.454 174.600 0.121 0.000 1.179 61 S CA -0.789 57.426 58.200 0.024 0.000 0.838 61 S CB 0.052 63.237 63.200 -0.024 0.000 1.206 61 S HN 0.222 nan 8.310 nan 0.000 0.523 62 I N 0.953 121.603 120.570 0.133 0.000 2.226 62 I HA -0.127 3.704 4.170 -0.565 0.000 0.245 62 I C 1.819 177.988 176.117 0.085 0.000 1.100 62 I CA 1.040 62.454 61.300 0.191 0.000 1.374 62 I CB -0.264 37.862 38.000 0.210 0.000 1.057 62 I HN 0.564 nan 8.210 nan 0.000 0.413 63 I N -0.004 120.615 120.570 0.081 0.000 2.179 63 I HA -0.289 3.542 4.170 -0.565 0.000 0.242 63 I C 2.537 178.664 176.117 0.016 0.000 1.088 63 I CA 1.884 63.210 61.300 0.043 0.000 1.357 63 I CB -1.781 36.277 38.000 0.097 0.000 1.051 63 I HN 0.273 nan 8.210 nan 0.000 0.409 64 H N 1.069 120.090 119.070 -0.083 0.000 2.357 64 H HA 0.017 4.236 4.556 -0.563 0.000 0.301 64 H C 2.305 177.531 175.328 -0.169 0.000 1.082 64 H CA 1.697 57.661 56.048 -0.140 0.000 1.342 64 H CB -0.235 29.458 29.762 -0.116 0.000 1.389 64 H HN 0.318 nan 8.280 nan 0.000 0.511 65 A N 0.564 123.428 122.820 0.074 0.000 1.902 65 A HA -0.182 3.799 4.320 -0.565 0.000 0.217 65 A C 2.215 179.722 177.584 -0.128 0.000 1.181 65 A CA 1.740 53.884 52.037 0.177 0.000 0.623 65 A CB -0.375 18.875 19.000 0.417 0.000 0.818 65 A HN 0.368 nan 8.150 nan 0.000 0.443 66 K N -0.561 119.508 120.400 -0.551 0.000 2.103 66 K HA -0.112 3.869 4.320 -0.565 0.000 0.204 66 K C 2.331 178.700 176.600 -0.384 0.000 1.052 66 K CA 1.188 56.898 56.287 -0.961 0.000 0.945 66 K CB -0.162 31.706 32.500 -1.054 0.000 0.722 66 K HN 0.442 nan 8.250 nan 0.000 0.443 67 R N 0.093 120.431 120.500 -0.271 0.000 2.081 67 R HA -0.114 3.887 4.340 -0.565 0.000 0.235 67 R C 1.842 178.026 176.300 -0.194 0.000 1.131 67 R CA 2.083 58.048 56.100 -0.224 0.000 0.960 67 R CB -0.341 29.743 30.300 -0.359 0.000 0.856 67 R HN 0.167 nan 8.270 nan 0.000 0.436 68 T N 0.091 114.517 114.554 -0.213 0.000 2.652 68 T HA -0.239 3.772 4.350 -0.565 0.000 0.267 68 T C 1.439 176.128 174.700 -0.019 0.000 1.039 68 T CA 1.758 63.754 62.100 -0.173 0.000 1.153 68 T CB -0.616 68.051 68.868 -0.336 0.000 0.863 68 T HN 0.424 nan 8.240 nan 0.000 0.428 69 Y N 1.951 122.213 120.300 -0.064 0.000 2.151 69 Y HA -0.230 3.993 4.550 -0.546 0.000 0.284 69 Y C 2.776 178.552 175.900 -0.206 0.000 1.166 69 Y CA 1.739 59.799 58.100 -0.067 0.000 1.163 69 Y CB -0.118 38.326 38.460 -0.027 0.000 0.974 69 Y HN -0.007 nan 8.280 nan 0.000 0.511 70 R N 0.228 120.605 120.500 -0.205 0.000 2.081 70 R HA -0.183 3.818 4.340 -0.565 0.000 0.235 70 R C 2.139 178.367 176.300 -0.121 0.000 1.131 70 R CA 1.688 57.713 56.100 -0.125 0.000 0.960 70 R CB -0.190 30.184 30.300 0.123 0.000 0.856 70 R HN 0.332 nan 8.270 nan 0.000 0.436 71 E N 0.765 120.902 120.200 -0.105 0.000 2.049 71 E HA -0.232 3.779 4.350 -0.565 0.000 0.198 71 E C 2.079 178.610 176.600 -0.115 0.000 1.007 71 E CA 1.300 57.648 56.400 -0.086 0.000 0.809 71 E CB -0.351 29.307 29.700 -0.069 0.000 0.749 71 E HN 0.286 nan 8.360 nan 0.000 0.450 72 L N 0.769 121.903 121.223 -0.149 0.000 2.046 72 L HA -0.196 3.805 4.340 -0.565 0.000 0.208 72 L C 2.572 179.345 176.870 -0.162 0.000 1.077 72 L CA 1.370 56.123 54.840 -0.146 0.000 0.747 72 L CB -0.219 41.775 42.059 -0.109 0.000 0.896 72 L HN -0.006 nan 8.230 nan 0.000 0.432 73 R N -0.502 119.812 120.500 -0.311 0.000 2.066 73 R HA -0.072 3.929 4.340 -0.565 0.000 0.232 73 R C 2.257 178.590 176.300 0.056 0.000 1.131 73 R CA 1.329 57.317 56.100 -0.186 0.000 0.955 73 R CB -0.975 29.065 30.300 -0.434 0.000 0.851 73 R HN 0.356 nan 8.270 nan 0.000 0.432 74 L N 0.558 121.784 121.223 0.006 0.000 1.994 74 L HA -0.155 3.846 4.340 -0.565 0.000 0.208 74 L C 2.442 179.292 176.870 -0.033 0.000 1.071 74 L CA 1.260 56.060 54.840 -0.067 0.000 0.745 74 L CB -0.434 41.570 42.059 -0.091 0.000 0.892 74 L HN 0.115 nan 8.230 nan 0.000 0.431 75 L N -0.796 120.412 121.223 -0.026 0.000 2.217 75 L HA -0.157 3.844 4.340 -0.565 0.000 0.211 75 L C 2.424 179.330 176.870 0.060 0.000 1.107 75 L CA 0.987 55.824 54.840 -0.004 0.000 0.783 75 L CB -0.398 41.637 42.059 -0.041 0.000 0.919 75 L HN 0.193 nan 8.230 nan 0.000 0.442 76 K N -1.026 119.429 120.400 0.092 0.000 2.217 76 K HA -0.158 3.823 4.320 -0.565 0.000 0.202 76 K C 1.933 178.652 176.600 0.198 0.000 1.051 76 K CA 0.856 57.258 56.287 0.192 0.000 0.952 76 K CB -0.025 32.599 32.500 0.207 0.000 0.736 76 K HN 0.249 nan 8.250 nan 0.000 0.453 77 H N -0.125 118.986 119.070 0.068 0.000 2.431 77 H HA 0.145 5.223 4.556 0.869 0.000 0.295 77 H C 0.194 175.576 175.328 0.090 0.000 1.038 77 H CA 0.492 56.578 56.048 0.065 0.000 1.360 77 H CB 0.362 30.112 29.762 -0.021 0.000 1.433 77 H HN -0.110 nan 8.280 nan 0.000 0.536 78 M N 2.142 121.809 119.600 0.112 0.000 2.435 78 M HA 0.052 4.193 4.480 -0.565 0.000 0.338 78 M C -0.614 175.732 176.300 0.076 0.000 1.628 78 M CA 0.858 56.249 55.300 0.153 0.000 1.215 78 M CB -0.254 32.404 32.600 0.096 0.000 1.905 78 M HN 0.191 nan 8.290 nan 0.000 0.457 79 K N 3.163 123.596 120.400 0.055 0.000 2.624 79 K HA 0.382 4.363 4.320 -0.565 0.000 0.200 79 K C -1.088 175.344 176.600 -0.280 0.000 1.036 79 K CA -0.348 55.903 56.287 -0.060 0.000 1.029 79 K CB 1.077 33.571 32.500 -0.010 0.000 1.317 79 K HN 0.624 nan 8.250 nan 0.000 0.555 80 H N -0.375 118.421 119.070 -0.455 0.000 3.085 80 H HA 0.088 4.303 4.556 -0.568 0.000 0.356 80 H C 0.060 175.197 175.328 -0.317 0.000 1.178 80 H CA -0.457 55.244 56.048 -0.578 0.000 1.214 80 H CB 1.497 30.569 29.762 -1.150 0.000 1.881 80 H HN 0.227 nan 8.280 nan 0.000 0.538 81 E N 1.783 121.701 120.200 -0.471 0.000 2.209 81 E HA -0.118 3.893 4.350 -0.565 0.000 0.196 81 E C 0.240 176.776 176.600 -0.106 0.000 0.993 81 E CA 1.498 57.743 56.400 -0.258 0.000 0.819 81 E CB -0.016 29.516 29.700 -0.279 0.000 0.745 81 E HN 0.568 nan 8.360 nan 0.000 0.477 82 N N -0.414 118.352 118.700 0.110 0.000 2.273 82 N HA 0.169 4.571 4.740 -0.565 0.000 0.231 82 N C -1.290 174.208 175.510 -0.020 0.000 1.134 82 N CA -0.116 52.952 53.050 0.030 0.000 0.856 82 N CB 1.277 39.765 38.487 0.001 0.000 1.068 82 N HN -0.139 nan 8.380 nan 0.000 0.510 83 V N 1.132 121.040 119.914 -0.009 0.000 2.760 83 V HA 0.294 4.075 4.120 -0.565 0.000 0.309 83 V C 0.013 176.100 176.094 -0.011 0.000 1.077 83 V CA -1.184 61.093 62.300 -0.038 0.000 0.910 83 V CB 2.503 34.287 31.823 -0.064 0.000 1.008 83 V HN 0.156 nan 8.190 nan 0.000 0.424 84 I N 3.351 123.923 120.570 0.002 0.000 2.845 84 I HA 0.411 4.242 4.170 -0.565 0.000 0.296 84 I C 0.746 176.888 176.117 0.040 0.000 1.216 84 I CA 1.231 62.551 61.300 0.032 0.000 1.438 84 I CB 0.356 38.368 38.000 0.021 0.000 1.342 84 I HN 0.829 nan 8.210 nan 0.000 0.577 85 G N 6.868 115.715 108.800 0.079 0.000 2.766 85 G HA2 0.503 4.125 3.960 -0.565 0.000 0.288 85 G HA3 0.503 4.125 3.960 -0.565 0.000 0.288 85 G C -1.532 173.404 174.900 0.060 0.000 1.408 85 G CA -0.888 44.255 45.100 0.072 0.000 0.852 85 G HN 0.562 nan 8.290 nan 0.000 0.487 86 L N 1.259 122.524 121.223 0.071 0.000 2.257 86 L HA 0.247 4.248 4.340 -0.565 0.000 0.290 86 L C 0.710 177.658 176.870 0.130 0.000 1.044 86 L CA -0.790 54.064 54.840 0.023 0.000 0.810 86 L CB 1.608 43.620 42.059 -0.079 0.000 1.193 86 L HN 0.341 nan 8.230 nan 0.000 0.425 87 L N 2.186 123.424 121.223 0.026 0.000 2.209 87 L HA 0.194 4.195 4.340 -0.565 0.000 0.207 87 L C 0.374 177.386 176.870 0.237 0.000 1.094 87 L CA 1.291 56.180 54.840 0.082 0.000 0.790 87 L CB -0.497 41.519 42.059 -0.072 0.000 0.932 87 L HN 0.604 nan 8.230 nan 0.000 0.447 88 D N -2.802 117.619 120.400 0.035 0.000 2.648 88 D HA 0.421 4.722 4.640 -0.565 0.000 0.244 88 D C -1.594 174.514 176.300 -0.319 0.000 1.244 88 D CA -0.203 53.806 54.000 0.014 0.000 0.772 88 D CB 2.171 43.151 40.800 0.299 0.000 1.379 88 D HN -0.299 nan 8.370 nan 0.000 0.428 89 V N 3.001 122.713 119.914 -0.336 0.000 2.777 89 V HA 0.864 4.645 4.120 -0.565 0.000 0.306 89 V C -1.685 174.437 176.094 0.047 0.000 1.112 89 V CA -0.492 61.635 62.300 -0.288 0.000 0.917 89 V CB 1.200 32.750 31.823 -0.454 0.000 1.018 89 V HN 0.538 nan 8.190 nan 0.000 0.426 90 F N 2.723 122.726 119.950 0.089 0.000 2.662 90 F HA 0.932 5.121 4.527 -0.563 0.000 0.312 90 F C -0.712 175.285 175.800 0.329 0.000 1.113 90 F CA -0.639 57.484 58.000 0.205 0.000 0.951 90 F CB 1.867 41.001 39.000 0.223 0.000 1.344 90 F HN 0.558 nan 8.300 nan 0.000 0.462 91 T N 1.043 115.977 114.554 0.633 0.000 2.933 91 T HA 0.488 4.499 4.350 -0.565 0.000 0.305 91 T C -2.408 172.495 174.700 0.338 0.000 1.092 91 T CA -1.754 60.678 62.100 0.555 0.000 1.008 91 T CB 1.964 71.200 68.868 0.613 0.000 1.102 91 T HN 0.537 nan 8.240 nan 0.000 0.469 92 P HA 0.188 nan 4.420 nan 0.000 0.229 92 P C 0.377 177.499 177.300 -0.296 0.000 1.160 92 P CA 0.097 62.775 63.100 -0.703 0.000 0.777 92 P CB -0.220 31.187 31.700 -0.488 0.000 0.814 93 A N 1.797 124.636 122.820 0.030 0.000 2.548 93 A HA 0.068 4.050 4.320 -0.565 0.000 0.247 93 A C 0.634 178.282 177.584 0.107 0.000 1.067 93 A CA -0.029 52.075 52.037 0.111 0.000 0.757 93 A CB -0.342 18.836 19.000 0.297 0.000 0.996 93 A HN 0.150 nan 8.150 nan 0.000 0.504 94 R N 2.986 123.520 120.500 0.056 0.000 2.459 94 R HA 0.551 4.552 4.340 -0.565 0.000 0.281 94 R C 0.435 176.776 176.300 0.068 0.000 1.050 94 R CA 0.329 56.477 56.100 0.079 0.000 1.055 94 R CB 0.664 30.990 30.300 0.043 0.000 1.045 94 R HN 1.519 nan 8.270 nan 0.000 0.495 95 S N 0.582 116.337 115.700 0.090 0.000 3.502 95 S HA -0.193 3.939 4.470 -0.565 0.000 0.850 95 S C 0.500 174.893 174.600 -0.345 0.000 1.225 95 S CA 0.190 58.364 58.200 -0.042 0.000 0.900 95 S CB -0.205 62.970 63.200 -0.041 0.000 0.562 95 S HN 0.725 nan 8.310 nan 0.000 0.306 96 L N 2.336 123.168 121.223 -0.651 0.000 2.079 96 L HA -0.053 3.948 4.340 -0.565 0.000 0.210 96 L C 2.768 179.457 176.870 -0.301 0.000 1.081 96 L CA 2.676 57.036 54.840 -0.801 0.000 0.752 96 L CB -1.222 40.463 42.059 -0.624 0.000 0.896 96 L HN 0.987 nan 8.230 nan 0.000 0.433 97 E N -0.653 119.438 120.200 -0.182 0.000 2.118 97 E HA -0.286 3.725 4.350 -0.565 0.000 0.195 97 E C 1.550 178.115 176.600 -0.058 0.000 0.992 97 E CA 1.894 58.236 56.400 -0.097 0.000 0.804 97 E CB -0.472 29.188 29.700 -0.067 0.000 0.741 97 E HN 0.714 nan 8.360 nan 0.000 0.458 98 E N -0.233 119.942 120.200 -0.040 0.000 2.442 98 E HA -0.001 4.010 4.350 -0.565 0.000 0.195 98 E C -0.170 176.474 176.600 0.074 0.000 1.030 98 E CA -0.402 56.004 56.400 0.009 0.000 0.869 98 E CB -0.026 29.686 29.700 0.019 0.000 0.857 98 E HN 0.173 nan 8.360 nan 0.000 0.505 99 F N 2.388 122.258 119.950 -0.133 0.000 2.518 99 F HA 0.007 4.193 4.527 -0.568 0.000 0.375 99 F C 0.789 176.593 175.800 0.006 0.000 1.097 99 F CA 0.259 58.216 58.000 -0.071 0.000 1.108 99 F CB -0.016 38.859 39.000 -0.208 0.000 1.078 99 F HN -0.111 nan 8.300 nan 0.000 0.564 100 N N 2.636 121.215 118.700 -0.202 0.000 2.249 100 N HA 0.015 4.416 4.740 -0.565 0.000 0.239 100 N C -0.871 174.522 175.510 -0.196 0.000 1.185 100 N CA 0.042 52.988 53.050 -0.173 0.000 0.825 100 N CB 0.506 38.958 38.487 -0.058 0.000 1.372 100 N HN 0.431 nan 8.380 nan 0.000 0.472 101 D N 1.131 121.445 120.400 -0.144 0.000 2.362 101 D HA 0.418 4.719 4.640 -0.565 0.000 0.247 101 D C -0.554 175.713 176.300 -0.056 0.000 1.050 101 D CA -0.241 53.663 54.000 -0.160 0.000 0.839 101 D CB 3.225 43.969 40.800 -0.093 0.000 1.283 101 D HN -0.288 nan 8.370 nan 0.000 0.477 102 V N 2.861 122.615 119.914 -0.266 0.000 2.540 102 V HA 0.383 4.164 4.120 -0.565 0.000 0.302 102 V C -1.107 174.710 176.094 -0.462 0.000 1.035 102 V CA -0.720 61.492 62.300 -0.147 0.000 0.873 102 V CB 1.279 33.027 31.823 -0.124 0.000 0.992 102 V HN 0.393 nan 8.190 nan 0.000 0.428 103 Y N 4.417 124.414 120.300 -0.505 0.000 2.376 103 Y HA 0.703 4.913 4.550 -0.567 0.000 0.340 103 Y C -0.140 175.348 175.900 -0.687 0.000 0.965 103 Y CA -0.800 56.841 58.100 -0.765 0.000 1.078 103 Y CB 1.811 39.426 38.460 -1.408 0.000 1.193 103 Y HN 0.417 nan 8.280 nan 0.000 0.452 104 L N 3.950 124.980 121.223 -0.320 0.000 2.329 104 L HA 0.779 4.780 4.340 -0.565 0.000 0.279 104 L C -0.920 175.838 176.870 -0.187 0.000 1.014 104 L CA -1.159 53.531 54.840 -0.250 0.000 0.814 104 L CB 1.596 43.548 42.059 -0.177 0.000 1.257 104 L HN 0.295 nan 8.230 nan 0.000 0.424 105 V N 1.464 121.274 119.914 -0.173 0.000 2.487 105 V HA 0.650 4.431 4.120 -0.565 0.000 0.298 105 V C -0.061 175.973 176.094 -0.100 0.000 1.028 105 V CA -0.320 61.904 62.300 -0.127 0.000 0.860 105 V CB 1.755 33.493 31.823 -0.142 0.000 0.991 105 V HN 0.868 nan 8.190 nan 0.000 0.427 106 T N 1.908 116.415 114.554 -0.077 0.000 2.812 106 T HA 0.513 4.524 4.350 -0.565 0.000 0.294 106 T C -0.679 173.974 174.700 -0.080 0.000 1.159 106 T CA -0.581 61.472 62.100 -0.078 0.000 1.008 106 T CB 1.093 69.960 68.868 -0.003 0.000 1.289 106 T HN 0.791 nan 8.240 nan 0.000 0.514 107 H N 0.802 119.884 119.070 0.020 0.000 2.972 107 H HA 0.312 4.527 4.556 -0.568 0.000 0.343 107 H C -0.023 175.317 175.328 0.020 0.000 1.054 107 H CA 0.002 56.062 56.048 0.020 0.000 1.412 107 H CB 0.288 30.057 29.762 0.011 0.000 1.385 107 H HN 0.217 nan 8.280 nan 0.000 0.600 108 L N 3.815 125.123 121.223 0.141 0.000 2.261 108 L HA 0.085 4.086 4.340 -0.565 0.000 0.289 108 L C 0.336 177.256 176.870 0.084 0.000 1.059 108 L CA 0.052 54.948 54.840 0.094 0.000 0.816 108 L CB 0.527 42.632 42.059 0.076 0.000 1.191 108 L HN 0.735 nan 8.230 nan 0.000 0.431 109 M N 2.846 122.485 119.600 0.064 0.000 2.466 109 M HA 0.280 4.421 4.480 -0.565 0.000 0.265 109 M C 1.652 177.970 176.300 0.029 0.000 1.122 109 M CA 0.963 56.287 55.300 0.039 0.000 1.157 109 M CB -0.724 31.889 32.600 0.022 0.000 1.352 109 M HN 0.868 nan 8.290 nan 0.000 0.464 110 G N 0.735 109.554 108.800 0.032 0.000 2.363 110 G HA2 -0.196 3.426 3.960 -0.565 0.000 0.238 110 G HA3 -0.196 3.426 3.960 -0.565 0.000 0.238 110 G C 0.309 175.220 174.900 0.018 0.000 1.062 110 G CA 0.444 45.560 45.100 0.027 0.000 0.629 110 G HN 0.858 nan 8.290 nan 0.000 0.514 111 A N -0.207 122.619 122.820 0.010 0.000 2.594 111 A HA 0.733 4.714 4.320 -0.565 0.000 0.291 111 A C -0.774 176.806 177.584 -0.006 0.000 1.105 111 A CA 0.486 52.525 52.037 0.003 0.000 0.694 111 A CB 1.383 20.381 19.000 -0.002 0.000 1.291 111 A HN 1.093 nan 8.150 nan 0.000 0.410 112 D N -0.572 119.823 120.400 -0.009 0.000 2.449 112 D HA 0.453 4.754 4.640 -0.565 0.000 0.250 112 D C 0.627 176.909 176.300 -0.029 0.000 1.050 112 D CA -0.676 53.312 54.000 -0.020 0.000 1.024 112 D CB 0.667 41.458 40.800 -0.015 0.000 1.218 112 D HN 0.303 nan 8.370 nan 0.000 0.566 113 L N 0.548 121.744 121.223 -0.046 0.000 2.201 113 L HA -0.020 3.981 4.340 -0.565 0.000 0.212 113 L C 1.602 178.456 176.870 -0.027 0.000 1.105 113 L CA 1.628 56.438 54.840 -0.049 0.000 0.775 113 L CB -1.028 40.987 42.059 -0.073 0.000 0.913 113 L HN 0.647 nan 8.230 nan 0.000 0.440 114 N N -0.599 118.090 118.700 -0.018 0.000 2.120 114 N HA -0.239 4.162 4.740 -0.565 0.000 0.188 114 N C 1.493 177.014 175.510 0.019 0.000 1.024 114 N CA 1.394 54.452 53.050 0.013 0.000 0.852 114 N CB 0.024 38.526 38.487 0.025 0.000 1.003 114 N HN 0.417 nan 8.380 nan 0.000 0.424 115 N N 0.842 119.547 118.700 0.009 0.000 2.094 115 N HA -0.123 4.278 4.740 -0.565 0.000 0.191 115 N C 1.662 177.174 175.510 0.003 0.000 1.023 115 N CA 1.073 54.128 53.050 0.008 0.000 0.857 115 N CB -0.129 38.361 38.487 0.003 0.000 1.013 115 N HN 0.325 nan 8.380 nan 0.000 0.426 116 I N -0.079 120.486 120.570 -0.009 0.000 2.233 116 I HA -0.119 3.712 4.170 -0.565 0.000 0.243 116 I C 2.031 178.145 176.117 -0.005 0.000 1.093 116 I CA 0.845 62.133 61.300 -0.019 0.000 1.380 116 I CB -1.402 36.573 38.000 -0.043 0.000 1.067 116 I HN -0.048 nan 8.210 nan 0.000 0.413 117 V N 1.069 120.987 119.914 0.006 0.000 2.407 117 V HA -0.240 3.541 4.120 -0.565 0.000 0.248 117 V C 2.427 178.537 176.094 0.026 0.000 1.055 117 V CA 1.710 64.023 62.300 0.022 0.000 1.049 117 V CB -1.024 30.821 31.823 0.037 0.000 0.662 117 V HN 0.365 nan 8.190 nan 0.000 0.455 118 K N -1.031 119.386 120.400 0.028 0.000 2.243 118 K HA -0.001 3.980 4.320 -0.565 0.000 0.201 118 K C 2.016 178.630 176.600 0.023 0.000 1.051 118 K CA 1.304 57.609 56.287 0.030 0.000 0.970 118 K CB -0.129 32.393 32.500 0.038 0.000 0.755 118 K HN 0.503 nan 8.250 nan 0.000 0.465 119 C N 0.315 119.626 119.300 0.017 0.000 2.587 119 C HA 0.111 4.232 4.460 -0.565 0.000 0.287 119 C C 0.848 175.847 174.990 0.016 0.000 1.374 119 C CA -0.270 58.757 59.018 0.015 0.000 1.770 119 C CB -0.152 27.594 27.740 0.010 0.000 2.137 119 C HN 0.390 nan 8.230 nan 0.000 0.550 120 Q N 1.511 121.318 119.800 0.012 0.000 2.259 120 Q HA 0.287 4.288 4.340 -0.565 0.000 0.249 120 Q C -0.490 175.530 176.000 0.033 0.000 0.914 120 Q CA -0.119 55.695 55.803 0.017 0.000 0.904 120 Q CB 0.931 29.665 28.738 -0.006 0.000 1.213 120 Q HN 0.149 nan 8.270 nan 0.000 0.428 121 K N 3.261 123.690 120.400 0.048 0.000 2.250 121 K HA 0.199 4.180 4.320 -0.565 0.000 0.285 121 K C -1.113 175.549 176.600 0.104 0.000 1.097 121 K CA 0.055 56.379 56.287 0.061 0.000 0.913 121 K CB -0.190 32.341 32.500 0.051 0.000 1.179 121 K HN 0.496 nan 8.250 nan 0.000 0.462 122 L N 4.576 125.869 121.223 0.117 0.000 2.331 122 L HA 0.233 4.234 4.340 -0.565 0.000 0.278 122 L C 0.847 177.833 176.870 0.193 0.000 1.106 122 L CA -0.561 54.406 54.840 0.211 0.000 0.824 122 L CB 1.006 43.162 42.059 0.161 0.000 1.142 122 L HN 0.790 nan 8.230 nan 0.000 0.443 123 T N -2.083 112.603 114.554 0.220 0.000 2.788 123 T HA 0.008 4.019 4.350 -0.565 0.000 0.287 123 T C 0.797 175.542 174.700 0.076 0.000 1.007 123 T CA -0.578 61.559 62.100 0.061 0.000 1.005 123 T CB 1.173 69.990 68.868 -0.084 0.000 1.012 123 T HN 0.642 nan 8.240 nan 0.000 0.530 124 D N -0.242 120.194 120.400 0.060 0.000 2.182 124 D HA -0.157 4.144 4.640 -0.565 0.000 0.201 124 D C 1.640 177.993 176.300 0.089 0.000 0.986 124 D CA 1.483 55.548 54.000 0.107 0.000 0.847 124 D CB -0.342 40.523 40.800 0.108 0.000 0.942 124 D HN 0.804 nan 8.370 nan 0.000 0.467 125 D N -1.704 118.701 120.400 0.008 0.000 2.144 125 D HA -0.147 4.154 4.640 -0.565 0.000 0.200 125 D C 1.723 178.085 176.300 0.103 0.000 0.978 125 D CA 1.202 55.213 54.000 0.018 0.000 0.833 125 D CB -0.085 40.674 40.800 -0.068 0.000 0.961 125 D HN 0.436 nan 8.370 nan 0.000 0.470 126 H N -0.942 118.205 119.070 0.129 0.000 2.357 126 H HA -0.080 4.137 4.556 -0.565 0.000 0.301 126 H C 2.333 177.738 175.328 0.129 0.000 1.082 126 H CA 1.553 57.689 56.048 0.145 0.000 1.342 126 H CB 0.091 29.919 29.762 0.109 0.000 1.389 126 H HN 0.179 nan 8.280 nan 0.000 0.511 127 V N -0.809 119.255 119.914 0.250 0.000 2.358 127 V HA -0.243 3.538 4.120 -0.565 0.000 0.246 127 V C 1.882 178.119 176.094 0.239 0.000 1.047 127 V CA 1.575 64.006 62.300 0.219 0.000 1.035 127 V CB -0.677 31.277 31.823 0.219 0.000 0.658 127 V HN 0.373 nan 8.190 nan 0.000 0.452 128 Q N -0.542 119.345 119.800 0.145 0.000 2.061 128 Q HA -0.162 3.839 4.340 -0.565 0.000 0.204 128 Q C 2.123 178.149 176.000 0.043 0.000 0.984 128 Q CA 2.325 58.127 55.803 -0.001 0.000 0.846 128 Q CB -0.376 28.278 28.738 -0.140 0.000 0.902 128 Q HN 0.703 nan 8.270 nan 0.000 0.421 129 F N 0.793 120.554 119.950 -0.314 0.000 2.113 129 F HA -0.177 4.012 4.527 -0.563 0.000 0.297 129 F C 1.745 177.440 175.800 -0.176 0.000 1.103 129 F CA 0.876 58.544 58.000 -0.554 0.000 1.248 129 F CB -0.373 38.436 39.000 -0.319 0.000 0.999 129 F HN 0.012 nan 8.300 nan 0.000 0.475 130 L N 0.391 121.537 121.223 -0.129 0.000 1.989 130 L HA -0.238 3.763 4.340 -0.565 0.000 0.211 130 L C 2.497 179.277 176.870 -0.149 0.000 1.071 130 L CA 1.458 56.175 54.840 -0.204 0.000 0.749 130 L CB -1.449 40.570 42.059 -0.068 0.000 0.890 130 L HN 0.117 nan 8.230 nan 0.000 0.431 131 I N -1.745 118.834 120.570 0.015 0.000 2.252 131 I HA -0.317 3.514 4.170 -0.565 0.000 0.245 131 I C 2.507 178.534 176.117 -0.150 0.000 1.102 131 I CA 1.165 62.492 61.300 0.045 0.000 1.385 131 I CB -1.372 36.805 38.000 0.295 0.000 1.064 131 I HN 0.288 nan 8.210 nan 0.000 0.414 132 Y N 2.277 122.377 120.300 -0.334 0.000 2.114 132 Y HA -0.316 3.898 4.550 -0.561 0.000 0.282 132 Y C 2.751 178.403 175.900 -0.414 0.000 1.165 132 Y CA 2.071 59.765 58.100 -0.676 0.000 1.148 132 Y CB -0.435 37.734 38.460 -0.485 0.000 0.972 132 Y HN 0.245 nan 8.280 nan 0.000 0.504 133 Q N -0.209 119.341 119.800 -0.417 0.000 2.124 133 Q HA -0.163 3.838 4.340 -0.565 0.000 0.202 133 Q C 2.350 178.129 176.000 -0.369 0.000 0.977 133 Q CA 1.972 57.523 55.803 -0.420 0.000 0.850 133 Q CB -0.191 28.288 28.738 -0.431 0.000 0.901 133 Q HN 0.579 nan 8.270 nan 0.000 0.429 134 I N 0.432 120.809 120.570 -0.322 0.000 2.179 134 I HA -0.299 3.532 4.170 -0.565 0.000 0.242 134 I C 2.098 178.034 176.117 -0.301 0.000 1.088 134 I CA 1.129 62.268 61.300 -0.269 0.000 1.357 134 I CB -0.189 37.686 38.000 -0.208 0.000 1.051 134 I HN 0.194 nan 8.210 nan 0.000 0.409 135 L N 0.052 121.063 121.223 -0.353 0.000 2.093 135 L HA -0.186 3.815 4.340 -0.565 0.000 0.208 135 L C 2.750 179.398 176.870 -0.370 0.000 1.085 135 L CA 1.151 55.785 54.840 -0.342 0.000 0.755 135 L CB -0.513 41.319 42.059 -0.378 0.000 0.904 135 L HN 0.200 nan 8.230 nan 0.000 0.435 136 R N 0.130 120.335 120.500 -0.491 0.000 2.075 136 R HA -0.131 3.871 4.340 -0.565 0.000 0.232 136 R C 2.264 178.393 176.300 -0.285 0.000 1.126 136 R CA 1.461 57.335 56.100 -0.377 0.000 0.963 136 R CB -0.436 29.578 30.300 -0.476 0.000 0.858 136 R HN 0.381 nan 8.270 nan 0.000 0.435 137 G N 0.981 109.589 108.800 -0.320 0.000 2.402 137 G HA2 -0.241 3.380 3.960 -0.565 0.000 0.216 137 G HA3 -0.241 3.380 3.960 -0.565 0.000 0.216 137 G C 1.262 175.951 174.900 -0.351 0.000 1.162 137 G CA 0.358 45.196 45.100 -0.436 0.000 0.777 137 G HN 0.235 nan 8.290 nan 0.000 0.539 138 L N 0.888 121.914 121.223 -0.328 0.000 2.046 138 L HA 0.051 4.052 4.340 -0.565 0.000 0.208 138 L C 2.690 179.309 176.870 -0.418 0.000 1.077 138 L CA 2.097 56.683 54.840 -0.422 0.000 0.747 138 L CB -0.584 41.215 42.059 -0.434 0.000 0.896 138 L HN 0.233 nan 8.230 nan 0.000 0.432 139 K N -1.637 118.613 120.400 -0.250 0.000 2.059 139 K HA -0.308 3.673 4.320 -0.565 0.000 0.212 139 K C 2.313 178.877 176.600 -0.061 0.000 1.050 139 K CA 2.296 58.521 56.287 -0.104 0.000 0.927 139 K CB -0.516 31.952 32.500 -0.053 0.000 0.714 139 K HN 0.397 nan 8.250 nan 0.000 0.447 140 Y N 1.273 121.419 120.300 -0.258 0.000 2.114 140 Y HA -0.196 4.020 4.550 -0.557 0.000 0.284 140 Y C 1.975 177.787 175.900 -0.147 0.000 1.143 140 Y CA 1.812 59.774 58.100 -0.229 0.000 1.135 140 Y CB -0.219 37.921 38.460 -0.534 0.000 0.980 140 Y HN 0.025 nan 8.280 nan 0.000 0.499 141 I N -0.283 120.232 120.570 -0.093 0.000 2.163 141 I HA -0.422 3.409 4.170 -0.565 0.000 0.243 141 I C 2.274 178.384 176.117 -0.012 0.000 1.085 141 I CA 2.103 63.350 61.300 -0.088 0.000 1.347 141 I CB -0.659 37.300 38.000 -0.070 0.000 1.044 141 I HN 0.375 nan 8.210 nan 0.000 0.408 142 H N -0.255 118.774 119.070 -0.068 0.000 2.421 142 H HA -0.123 4.090 4.556 -0.571 0.000 0.298 142 H C 2.456 177.751 175.328 -0.056 0.000 1.087 142 H CA 1.164 57.186 56.048 -0.044 0.000 1.330 142 H CB 0.057 29.804 29.762 -0.024 0.000 1.388 142 H HN 0.402 nan 8.280 nan 0.000 0.526 143 S N 0.448 116.164 115.700 0.027 0.000 2.481 143 S HA 0.014 4.145 4.470 -0.565 0.000 0.231 143 S C 1.937 176.508 174.600 -0.048 0.000 0.996 143 S CA 0.506 58.691 58.200 -0.024 0.000 0.942 143 S CB 0.145 63.312 63.200 -0.056 0.000 0.768 143 S HN 0.393 nan 8.310 nan 0.000 0.520 144 A N 0.770 123.543 122.820 -0.078 0.000 2.337 144 A HA 0.352 4.333 4.320 -0.565 0.000 0.227 144 A C 0.722 178.350 177.584 0.074 0.000 1.259 144 A CA 0.389 52.420 52.037 -0.011 0.000 0.870 144 A CB -0.582 18.364 19.000 -0.089 0.000 0.927 144 A HN 0.413 nan 8.150 nan 0.000 0.497 145 D N -1.195 119.236 120.400 0.051 0.000 2.870 145 D HA -0.147 4.154 4.640 -0.565 0.000 0.228 145 D C -0.429 175.913 176.300 0.071 0.000 1.147 145 D CA 0.882 54.912 54.000 0.049 0.000 0.757 145 D CB -1.590 39.231 40.800 0.036 0.000 1.091 145 D HN 0.538 nan 8.370 nan 0.000 0.429 146 I N 0.714 121.336 120.570 0.087 0.000 2.404 146 I HA 0.393 4.224 4.170 -0.565 0.000 0.293 146 I C 0.696 176.897 176.117 0.140 0.000 0.992 146 I CA -0.920 60.433 61.300 0.089 0.000 1.149 146 I CB 1.567 39.587 38.000 0.032 0.000 1.315 146 I HN -0.099 nan 8.210 nan 0.000 0.446 147 I N 5.086 125.719 120.570 0.104 0.000 2.354 147 I HA 0.182 4.013 4.170 -0.565 0.000 0.292 147 I C 1.205 177.401 176.117 0.133 0.000 0.989 147 I CA -0.491 60.895 61.300 0.143 0.000 1.188 147 I CB 1.466 39.522 38.000 0.094 0.000 1.342 147 I HN 0.684 nan 8.210 nan 0.000 0.457 148 H N 6.859 125.984 119.070 0.091 0.000 2.299 148 H HA -0.005 4.213 4.556 -0.563 0.000 0.302 148 H C 1.099 176.435 175.328 0.014 0.000 1.078 148 H CA 1.941 58.000 56.048 0.019 0.000 1.323 148 H CB 0.426 30.184 29.762 -0.006 0.000 1.381 148 H HN 0.619 nan 8.280 nan 0.000 0.498 149 R N -0.813 119.825 120.500 0.230 0.000 3.922 149 R HA -0.184 3.817 4.340 -0.565 0.000 0.447 149 R C -0.441 175.965 176.300 0.175 0.000 1.035 149 R CA 1.249 57.426 56.100 0.130 0.000 1.289 149 R CB -1.368 28.976 30.300 0.072 0.000 1.906 149 R HN 0.347 nan 8.270 nan 0.000 0.540 150 D N -0.112 120.514 120.400 0.377 0.000 3.007 150 D HA 0.157 4.458 4.640 -0.565 0.000 0.363 150 D C -1.205 175.202 176.300 0.178 0.000 1.474 150 D CA -0.348 53.815 54.000 0.270 0.000 0.767 150 D CB 0.372 41.299 40.800 0.213 0.000 1.227 150 D HN -0.076 nan 8.370 nan 0.000 0.471 151 L N 2.315 123.513 121.223 -0.041 0.000 2.433 151 L HA 0.317 4.319 4.340 -0.565 0.000 0.275 151 L C 0.383 177.143 176.870 -0.184 0.000 1.128 151 L CA 0.697 55.348 54.840 -0.314 0.000 0.875 151 L CB -0.054 41.829 42.059 -0.294 0.000 1.171 151 L HN 0.218 nan 8.230 nan 0.000 0.463 152 K N 3.293 123.523 120.400 -0.284 0.000 2.579 152 K HA 0.498 4.479 4.320 -0.565 0.000 0.284 152 K C -2.750 173.600 176.600 -0.417 0.000 0.990 152 K CA -1.533 54.427 56.287 -0.545 0.000 0.880 152 K CB 1.044 33.257 32.500 -0.478 0.000 1.488 152 K HN -0.029 nan 8.250 nan 0.000 0.425 153 P HA -0.261 nan 4.420 nan 0.000 0.217 153 P C 1.277 178.495 177.300 -0.136 0.000 1.151 153 P CA 2.150 65.109 63.100 -0.235 0.000 0.849 153 P CB 0.062 31.666 31.700 -0.160 0.000 0.787 154 S N -2.251 113.381 115.700 -0.113 0.000 2.515 154 S HA -0.041 4.090 4.470 -0.565 0.000 0.231 154 S C 1.478 176.060 174.600 -0.030 0.000 0.987 154 S CA 0.788 58.959 58.200 -0.048 0.000 0.936 154 S CB -0.946 62.240 63.200 -0.024 0.000 0.766 154 S HN 0.060 nan 8.310 nan 0.000 0.528 155 N N 1.053 119.721 118.700 -0.054 0.000 2.276 155 N HA 0.369 4.770 4.740 -0.565 0.000 0.212 155 N C -0.901 174.576 175.510 -0.054 0.000 1.127 155 N CA 0.112 53.152 53.050 -0.016 0.000 0.834 155 N CB 0.283 38.787 38.487 0.028 0.000 1.014 155 N HN 0.470 nan 8.380 nan 0.000 0.491 156 L N 0.686 121.861 121.223 -0.080 0.000 2.342 156 L HA 0.594 4.595 4.340 -0.565 0.000 0.276 156 L C -0.281 176.549 176.870 -0.068 0.000 0.997 156 L CA -0.848 53.935 54.840 -0.094 0.000 0.838 156 L CB 1.748 43.729 42.059 -0.130 0.000 1.224 156 L HN -0.123 nan 8.230 nan 0.000 0.416 157 A N 3.989 126.776 122.820 -0.055 0.000 2.309 157 A HA 0.812 4.794 4.320 -0.565 0.000 0.298 157 A C -0.508 177.042 177.584 -0.057 0.000 1.165 157 A CA -0.403 51.611 52.037 -0.038 0.000 0.821 157 A CB 1.122 20.113 19.000 -0.015 0.000 1.102 157 A HN 0.418 nan 8.150 nan 0.000 0.500 158 V N 3.696 123.582 119.914 -0.047 0.000 2.686 158 V HA 0.331 4.113 4.120 -0.565 0.000 0.306 158 V C -0.510 175.566 176.094 -0.030 0.000 1.065 158 V CA -0.983 61.283 62.300 -0.056 0.000 0.894 158 V CB 1.855 33.638 31.823 -0.068 0.000 1.004 158 V HN 1.104 nan 8.190 nan 0.000 0.424 159 N N 2.486 121.173 118.700 -0.021 0.000 2.478 159 N HA 0.254 4.656 4.740 -0.565 0.000 0.275 159 N C 0.766 176.282 175.510 0.010 0.000 1.221 159 N CA -0.576 52.475 53.050 0.001 0.000 0.979 159 N CB 0.471 38.963 38.487 0.007 0.000 1.202 159 N HN 0.696 nan 8.380 nan 0.000 0.564 160 E N -1.210 119.001 120.200 0.019 0.000 2.219 160 E HA -0.214 3.797 4.350 -0.565 0.000 0.198 160 E C -0.027 176.599 176.600 0.042 0.000 0.998 160 E CA 1.468 57.882 56.400 0.023 0.000 0.818 160 E CB -0.321 29.394 29.700 0.026 0.000 0.741 160 E HN 0.561 nan 8.360 nan 0.000 0.477 161 D N -0.302 120.134 120.400 0.059 0.000 2.363 161 D HA 0.027 4.328 4.640 -0.565 0.000 0.226 161 D C -0.026 176.381 176.300 0.178 0.000 1.020 161 D CA 0.204 54.264 54.000 0.102 0.000 0.892 161 D CB -0.179 40.681 40.800 0.099 0.000 0.900 161 D HN 0.232 nan 8.370 nan 0.000 0.531 162 C N 0.619 119.990 119.300 0.118 0.000 4.297 162 C HA -0.200 3.921 4.460 -0.565 0.000 0.290 162 C C 0.573 175.605 174.990 0.070 0.000 1.444 162 C CA -0.174 58.915 59.018 0.120 0.000 1.982 162 C CB -2.503 25.380 27.740 0.238 0.000 1.276 162 C HN 0.388 nan 8.230 nan 0.000 0.797 163 E N -0.442 119.796 120.200 0.064 0.000 2.354 163 E HA 0.538 4.549 4.350 -0.565 0.000 0.269 163 E C -0.067 176.451 176.600 -0.136 0.000 1.036 163 E CA -0.086 56.287 56.400 -0.045 0.000 0.876 163 E CB 0.912 30.626 29.700 0.023 0.000 1.009 163 E HN 0.555 nan 8.360 nan 0.000 0.416 164 L N 2.353 123.449 121.223 -0.212 0.000 2.381 164 L HA 0.491 4.493 4.340 -0.565 0.000 0.268 164 L C -1.333 175.447 176.870 -0.149 0.000 0.997 164 L CA -0.584 54.145 54.840 -0.186 0.000 0.818 164 L CB 1.223 43.133 42.059 -0.247 0.000 1.310 164 L HN 0.379 nan 8.230 nan 0.000 0.416 165 K N 5.357 125.690 120.400 -0.112 0.000 2.378 165 K HA 0.520 4.501 4.320 -0.565 0.000 0.252 165 K C -1.202 175.350 176.600 -0.080 0.000 0.931 165 K CA -0.662 55.573 56.287 -0.087 0.000 0.794 165 K CB 2.470 34.935 32.500 -0.058 0.000 1.181 165 K HN 0.513 nan 8.250 nan 0.000 0.425 166 I N 4.480 125.000 120.570 -0.083 0.000 2.496 166 I HA 0.147 3.978 4.170 -0.565 0.000 0.285 166 I C -0.141 175.971 176.117 -0.008 0.000 1.080 166 I CA -0.273 60.985 61.300 -0.070 0.000 1.404 166 I CB 0.252 38.198 38.000 -0.090 0.000 1.403 166 I HN 0.282 nan 8.210 nan 0.000 0.539 167 L N 4.561 125.800 121.223 0.026 0.000 2.303 167 L HA 0.594 4.596 4.340 -0.565 0.000 0.266 167 L C 1.237 178.176 176.870 0.115 0.000 1.011 167 L CA -0.455 54.409 54.840 0.041 0.000 0.818 167 L CB 1.466 43.548 42.059 0.040 0.000 1.326 167 L HN 0.665 nan 8.230 nan 0.000 0.435 168 G N -0.129 108.610 108.800 -0.103 0.000 2.656 168 G HA2 0.197 3.819 3.960 -0.565 0.000 0.211 168 G HA3 0.197 3.819 3.960 -0.565 0.000 0.211 168 G C 0.140 174.855 174.900 -0.308 0.000 1.137 168 G CA 0.117 44.995 45.100 -0.369 0.000 0.802 168 G HN 0.295 nan 8.290 nan 0.000 0.527 169 F N 0.566 120.533 119.950 0.028 0.000 2.460 169 F HA 0.449 4.641 4.527 -0.559 0.000 0.341 169 F C 1.503 177.324 175.800 0.036 0.000 1.130 169 F CA -1.007 57.022 58.000 0.047 0.000 0.962 169 F CB 2.111 41.144 39.000 0.055 0.000 1.171 169 F HN 0.135 nan 8.300 nan 0.000 0.436 170 G N 3.733 112.667 108.800 0.224 0.000 2.982 170 G HA2 -0.188 3.433 3.960 -0.565 0.000 0.193 170 G HA3 -0.188 3.433 3.960 -0.565 0.000 0.193 170 G C 0.560 175.510 174.900 0.084 0.000 1.431 170 G CA 0.462 45.629 45.100 0.112 0.000 0.787 170 G HN 0.345 nan 8.290 nan 0.000 0.720 184 A N -1.464 121.154 122.820 -0.337 0.000 2.573 184 A HA 0.700 4.681 4.320 -0.565 0.000 0.310 184 A C 0.325 177.644 177.584 -0.441 0.000 1.142 184 A CA 0.904 52.842 52.037 -0.164 0.000 0.620 184 A CB 0.469 19.427 19.000 -0.070 0.000 1.382 184 A HN 0.456 nan 8.150 nan 0.000 0.545 185 T N -0.207 114.222 114.554 -0.208 0.000 2.964 185 T HA 0.054 4.065 4.350 -0.565 0.000 0.249 185 T C 1.828 176.577 174.700 0.082 0.000 1.000 185 T CA 0.683 62.807 62.100 0.039 0.000 0.992 185 T CB -0.044 68.844 68.868 0.034 0.000 1.087 185 T HN 0.638 nan 8.240 nan 0.000 0.489 186 R N 0.492 120.947 120.500 -0.076 0.000 2.189 186 R HA -0.072 3.929 4.340 -0.565 0.000 0.223 186 R C 1.338 177.702 176.300 0.106 0.000 1.092 186 R CA 0.905 56.972 56.100 -0.054 0.000 0.989 186 R CB -0.600 29.615 30.300 -0.143 0.000 0.876 186 R HN 0.370 nan 8.270 nan 0.000 0.457 187 W N 0.702 121.983 121.300 -0.033 0.000 2.392 187 W HA -0.092 4.229 4.660 -0.565 0.000 0.279 187 W C 1.025 177.337 176.519 -0.346 0.000 1.225 187 W CA 0.520 57.719 57.345 -0.242 0.000 1.233 187 W CB -0.811 28.353 29.460 -0.493 0.000 1.122 187 W HN 0.181 nan 8.180 nan 0.000 0.561 188 Y N -1.004 119.521 120.300 0.374 0.000 2.467 188 Y HA 0.234 4.446 4.550 -0.564 0.000 0.250 188 Y C 1.258 177.368 175.900 0.349 0.000 1.155 188 Y CA -0.450 57.845 58.100 0.324 0.000 1.249 188 Y CB -0.221 38.360 38.460 0.203 0.000 1.146 188 Y HN -0.353 nan 8.280 nan 0.000 0.524 189 R N 1.802 122.493 120.500 0.317 0.000 2.308 189 R HA 0.573 4.574 4.340 -0.565 0.000 0.305 189 R C 0.084 176.358 176.300 -0.044 0.000 1.053 189 R CA -0.286 55.894 56.100 0.133 0.000 0.957 189 R CB 0.485 30.786 30.300 0.001 0.000 1.022 189 R HN 0.177 nan 8.270 nan 0.000 0.461 190 A N 6.609 129.306 122.820 -0.204 0.000 2.531 190 A HA 0.144 4.125 4.320 -0.565 0.000 0.236 190 A C -1.514 175.693 177.584 -0.628 0.000 1.062 190 A CA -1.106 50.505 52.037 -0.711 0.000 0.760 190 A CB 0.025 18.773 19.000 -0.421 0.000 0.995 190 A HN 0.783 nan 8.150 nan 0.000 0.501 191 P HA -0.237 nan 4.420 nan 0.000 0.216 191 P C 1.118 178.303 177.300 -0.192 0.000 1.150 191 P CA 1.707 64.530 63.100 -0.461 0.000 0.837 191 P CB 0.025 31.423 31.700 -0.503 0.000 0.786 192 E N 0.511 120.603 120.200 -0.180 0.000 2.204 192 E HA -0.131 3.880 4.350 -0.565 0.000 0.194 192 E C 2.100 178.799 176.600 0.165 0.000 0.989 192 E CA 0.922 57.381 56.400 0.099 0.000 0.824 192 E CB -1.106 28.525 29.700 -0.115 0.000 0.756 192 E HN 0.308 nan 8.360 nan 0.000 0.477 193 I N 0.675 121.191 120.570 -0.090 0.000 2.252 193 I HA -0.197 3.634 4.170 -0.565 0.000 0.245 193 I C 2.672 178.830 176.117 0.067 0.000 1.102 193 I CA 1.175 62.431 61.300 -0.074 0.000 1.385 193 I CB -0.326 37.489 38.000 -0.308 0.000 1.064 193 I HN 0.053 nan 8.210 nan 0.000 0.414 194 M N -0.151 119.445 119.600 -0.006 0.000 2.562 194 M HA -0.080 4.061 4.480 -0.565 0.000 0.257 194 M C 1.342 177.705 176.300 0.104 0.000 1.099 194 M CA 0.838 56.166 55.300 0.048 0.000 1.099 194 M CB 0.014 32.539 32.600 -0.125 0.000 1.427 194 M HN 0.155 nan 8.290 nan 0.000 0.489 195 L N 0.231 121.521 121.223 0.111 0.000 2.591 195 L HA 0.112 4.113 4.340 -0.565 0.000 0.228 195 L C 1.005 177.948 176.870 0.121 0.000 1.133 195 L CA 0.869 55.776 54.840 0.112 0.000 0.880 195 L CB -1.848 40.312 42.059 0.168 0.000 1.033 195 L HN 0.479 nan 8.230 nan 0.000 0.450 196 N N -2.531 116.280 118.700 0.183 0.000 2.356 196 N HA -0.398 4.003 4.740 -0.565 0.000 0.217 196 N C 0.983 176.710 175.510 0.363 0.000 0.296 196 N CA 1.636 54.815 53.050 0.215 0.000 4.166 196 N CB -0.963 37.580 38.487 0.093 0.000 0.821 196 N HN 0.322 nan 8.380 nan 0.000 0.229 197 W N -1.377 119.978 121.300 0.092 0.000 1.584 197 W HA -0.498 3.823 4.660 -0.564 0.000 0.315 197 W C 1.980 178.464 176.519 -0.059 0.000 1.804 197 W CA 4.898 62.275 57.345 0.055 0.000 2.203 197 W CB -1.573 27.961 29.460 0.124 0.000 0.941 197 W HN 0.927 nan 8.180 nan 0.000 0.456 198 M N -4.588 115.051 119.600 0.066 0.000 1.481 198 M HA 0.078 4.220 4.480 -0.565 0.000 0.528 198 M C 1.515 177.353 176.300 -0.768 0.000 2.198 198 M CA 4.050 59.205 55.300 -0.242 0.000 0.529 198 M CB -1.644 30.903 32.600 -0.088 0.000 4.043 198 M HN 2.041 nan 8.290 nan 0.000 0.631 199 H N -1.223 117.358 119.070 -0.815 0.000 3.194 199 H HA 0.373 4.590 4.556 -0.565 0.000 0.193 199 H C 0.132 175.284 175.328 -0.294 0.000 1.043 199 H CA 0.875 56.708 56.048 -0.358 0.000 1.135 199 H CB -2.758 26.973 29.762 -0.050 0.000 1.133 199 H HN 2.511 nan 8.280 nan 0.000 0.318 200 Y N 0.418 120.708 120.300 -0.017 0.000 2.654 200 Y HA 0.743 4.952 4.550 -0.568 0.000 0.327 200 Y C 0.442 176.288 175.900 -0.090 0.000 1.122 200 Y CA -0.932 57.112 58.100 -0.093 0.000 1.227 200 Y CB 0.755 39.157 38.460 -0.097 0.000 1.370 200 Y HN 0.641 nan 8.280 nan 0.000 0.528 201 N N -0.573 118.188 118.700 0.102 0.000 2.741 201 N HA 0.156 4.557 4.740 -0.565 0.000 0.310 201 N C 0.024 175.513 175.510 -0.034 0.000 1.295 201 N CA -0.647 52.403 53.050 0.000 0.000 0.893 201 N CB 1.063 39.521 38.487 -0.049 0.000 1.247 201 N HN 0.887 nan 8.380 nan 0.000 0.596 202 Q N -0.756 118.953 119.800 -0.152 0.000 2.167 202 Q HA -0.083 3.918 4.340 -0.565 0.000 0.202 202 Q C 1.268 177.158 176.000 -0.184 0.000 0.970 202 Q CA 2.027 57.612 55.803 -0.364 0.000 0.855 202 Q CB -0.395 27.865 28.738 -0.797 0.000 0.911 202 Q HN 0.881 nan 8.270 nan 0.000 0.438 203 T N -1.274 113.237 114.554 -0.073 0.000 3.155 203 T HA -0.045 3.966 4.350 -0.565 0.000 0.264 203 T C 1.893 176.641 174.700 0.080 0.000 1.160 203 T CA 0.819 62.942 62.100 0.039 0.000 1.075 203 T CB -0.622 68.268 68.868 0.037 0.000 0.921 203 T HN 0.254 nan 8.240 nan 0.000 0.533 204 V N -0.087 119.841 119.914 0.023 0.000 2.469 204 V HA -0.160 3.622 4.120 -0.565 0.000 0.251 204 V C 2.051 178.221 176.094 0.126 0.000 1.064 204 V CA 1.887 64.192 62.300 0.008 0.000 1.066 204 V CB -0.715 31.016 31.823 -0.154 0.000 0.667 204 V HN 0.266 nan 8.190 nan 0.000 0.461 205 D N 0.417 120.908 120.400 0.152 0.000 2.183 205 D HA -0.001 4.300 4.640 -0.565 0.000 0.203 205 D C 2.198 178.595 176.300 0.162 0.000 0.969 205 D CA 1.170 55.276 54.000 0.177 0.000 0.842 205 D CB -0.060 40.898 40.800 0.263 0.000 0.957 205 D HN 0.411 nan 8.370 nan 0.000 0.484 206 I N 0.442 121.122 120.570 0.184 0.000 2.315 206 I HA -0.200 3.631 4.170 -0.565 0.000 0.248 206 I C 2.320 178.530 176.117 0.155 0.000 1.117 206 I CA 0.621 62.006 61.300 0.141 0.000 1.404 206 I CB -0.836 37.243 38.000 0.133 0.000 1.071 206 I HN 0.267 nan 8.210 nan 0.000 0.419 207 W N 2.185 123.517 121.300 0.053 0.000 2.335 207 W HA -0.237 4.082 4.660 -0.567 0.000 0.311 207 W C 2.523 179.110 176.519 0.112 0.000 1.213 207 W CA 1.911 59.303 57.345 0.078 0.000 1.274 207 W CB -0.293 29.201 29.460 0.055 0.000 1.148 207 W HN 0.105 nan 8.180 nan 0.000 0.498 208 S N 0.841 116.738 115.700 0.329 0.000 2.368 208 S HA -0.196 3.935 4.470 -0.565 0.000 0.225 208 S C 1.865 176.535 174.600 0.115 0.000 1.030 208 S CA 1.762 60.120 58.200 0.264 0.000 0.999 208 S CB -0.887 62.441 63.200 0.213 0.000 0.844 208 S HN 0.132 nan 8.310 nan 0.000 0.459 209 V N 1.957 121.897 119.914 0.043 0.000 2.332 209 V HA -0.175 3.606 4.120 -0.565 0.000 0.248 209 V C 2.681 178.751 176.094 -0.039 0.000 1.055 209 V CA 1.959 64.252 62.300 -0.012 0.000 1.038 209 V CB -1.639 30.171 31.823 -0.023 0.000 0.651 209 V HN 0.596 nan 8.190 nan 0.000 0.450 210 G N -1.162 107.583 108.800 -0.092 0.000 2.440 210 G HA2 -0.286 3.335 3.960 -0.565 0.000 0.218 210 G HA3 -0.286 3.335 3.960 -0.565 0.000 0.218 210 G C 1.716 176.498 174.900 -0.196 0.000 1.154 210 G CA 1.390 46.379 45.100 -0.186 0.000 0.767 210 G HN 0.547 nan 8.290 nan 0.000 0.552 211 C N 0.171 119.381 119.300 -0.151 0.000 2.440 211 C HA 0.105 4.227 4.460 -0.565 0.000 0.278 211 C C 2.834 177.869 174.990 0.075 0.000 1.295 211 C CA 0.355 59.337 59.018 -0.061 0.000 1.738 211 C CB -0.913 26.891 27.740 0.107 0.000 1.987 211 C HN 0.471 nan 8.230 nan 0.000 0.492 212 I N 0.359 121.008 120.570 0.131 0.000 2.233 212 I HA -0.249 3.582 4.170 -0.565 0.000 0.243 212 I C 2.649 178.780 176.117 0.023 0.000 1.093 212 I CA 1.606 62.971 61.300 0.109 0.000 1.380 212 I CB -0.465 37.542 38.000 0.012 0.000 1.067 212 I HN 0.356 nan 8.210 nan 0.000 0.413 213 M N 0.922 120.504 119.600 -0.030 0.000 2.080 213 M HA -0.233 3.908 4.480 -0.565 0.000 0.260 213 M C 2.475 178.702 176.300 -0.121 0.000 1.068 213 M CA 2.297 57.560 55.300 -0.061 0.000 1.109 213 M CB -0.171 32.377 32.600 -0.088 0.000 1.342 213 M HN 0.252 nan 8.290 nan 0.000 0.405 214 A N 0.206 122.908 122.820 -0.197 0.000 1.873 214 A HA -0.304 3.677 4.320 -0.565 0.000 0.218 214 A C 1.963 179.523 177.584 -0.041 0.000 1.193 214 A CA 2.367 54.275 52.037 -0.215 0.000 0.629 214 A CB -1.185 17.701 19.000 -0.190 0.000 0.826 214 A HN 0.753 nan 8.150 nan 0.000 0.447 215 E N -0.269 119.917 120.200 -0.022 0.000 2.077 215 E HA -0.166 3.845 4.350 -0.565 0.000 0.193 215 E C 1.941 178.555 176.600 0.024 0.000 0.989 215 E CA 1.180 57.587 56.400 0.012 0.000 0.800 215 E CB -0.226 29.519 29.700 0.075 0.000 0.746 215 E HN 0.648 nan 8.360 nan 0.000 0.452 216 L N 0.390 121.627 121.223 0.024 0.000 2.083 216 L HA -0.181 3.820 4.340 -0.565 0.000 0.209 216 L C 2.517 179.411 176.870 0.040 0.000 1.083 216 L CA 0.739 55.599 54.840 0.034 0.000 0.752 216 L CB -0.389 41.694 42.059 0.040 0.000 0.899 216 L HN 0.266 nan 8.230 nan 0.000 0.433 217 L N -0.473 120.762 121.223 0.020 0.000 2.072 217 L HA -0.146 3.855 4.340 -0.565 0.000 0.205 217 L C 2.658 179.558 176.870 0.050 0.000 1.079 217 L CA 1.902 56.760 54.840 0.029 0.000 0.752 217 L CB -0.608 41.438 42.059 -0.022 0.000 0.906 217 L HN 0.418 nan 8.230 nan 0.000 0.436 218 T N -4.716 109.871 114.554 0.053 0.000 3.014 218 T HA 0.214 4.226 4.350 -0.565 0.000 0.250 218 T C 1.504 176.210 174.700 0.010 0.000 1.060 218 T CA 0.458 62.582 62.100 0.039 0.000 1.040 218 T CB 0.582 69.474 68.868 0.039 0.000 0.971 218 T HN 0.402 nan 8.240 nan 0.000 0.497 219 G N 2.205 111.012 108.800 0.013 0.000 2.155 219 G HA2 -0.245 3.376 3.960 -0.565 0.000 0.257 219 G HA3 -0.245 3.376 3.960 -0.565 0.000 0.257 219 G C 0.024 174.914 174.900 -0.017 0.000 0.983 219 G CA 0.080 45.183 45.100 0.006 0.000 0.676 219 G HN 0.716 nan 8.290 nan 0.000 0.528 220 R N 0.169 120.645 120.500 -0.041 0.000 2.599 220 R HA 0.479 4.480 4.340 -0.565 0.000 0.295 220 R C -0.134 176.092 176.300 -0.123 0.000 0.963 220 R CA -0.555 55.491 56.100 -0.089 0.000 0.883 220 R CB 1.069 31.296 30.300 -0.121 0.000 1.171 220 R HN 0.146 nan 8.270 nan 0.000 0.450 221 T N 3.219 117.667 114.554 -0.177 0.000 2.866 221 T HA -0.037 3.974 4.350 -0.565 0.000 0.293 221 T C 1.700 176.187 174.700 -0.353 0.000 1.005 221 T CA 0.118 62.051 62.100 -0.279 0.000 1.162 221 T CB 0.599 69.149 68.868 -0.529 0.000 0.968 221 T HN 0.420 nan 8.240 nan 0.000 0.530 222 L N 2.189 123.170 121.223 -0.403 0.000 2.027 222 L HA 0.113 4.114 4.340 -0.565 0.000 0.206 222 L C 0.299 176.717 176.870 -0.753 0.000 1.074 222 L CA 1.604 56.056 54.840 -0.647 0.000 0.745 222 L CB 0.079 41.603 42.059 -0.892 0.000 0.898 222 L HN 0.662 nan 8.230 nan 0.000 0.433 223 F N 0.292 120.099 119.950 -0.239 0.000 2.550 223 F HA 0.297 4.485 4.527 -0.566 0.000 0.348 223 F C -2.045 173.515 175.800 -0.399 0.000 1.219 223 F CA -1.743 56.137 58.000 -0.201 0.000 1.203 223 F CB 0.637 39.619 39.000 -0.030 0.000 1.436 223 F HN -0.041 nan 8.300 nan 0.000 0.541 224 P HA 0.101 nan 4.420 nan 0.000 0.226 224 P C 0.648 177.777 177.300 -0.284 0.000 1.783 224 P CA 0.215 62.702 63.100 -1.022 0.000 0.980 224 P CB 0.113 31.276 31.700 -0.895 0.000 1.967 225 G N 1.220 110.073 108.800 0.088 0.000 2.491 225 G HA2 0.139 3.761 3.960 -0.565 0.000 0.238 225 G HA3 0.139 3.761 3.960 -0.565 0.000 0.238 225 G C 1.186 176.307 174.900 0.368 0.000 1.277 225 G CA -0.076 45.169 45.100 0.242 0.000 0.851 225 G HN 0.330 nan 8.290 nan 0.000 0.573 226 T N -1.682 113.008 114.554 0.226 0.000 3.067 226 T HA 0.168 4.179 4.350 -0.565 0.000 0.261 226 T C 0.465 175.269 174.700 0.174 0.000 1.110 226 T CA 1.045 63.267 62.100 0.204 0.000 1.113 226 T CB -0.227 68.720 68.868 0.131 0.000 0.917 226 T HN 0.758 nan 8.240 nan 0.000 0.499 227 D N -1.882 118.620 120.400 0.171 0.000 2.779 227 D HA 0.202 4.503 4.640 -0.565 0.000 0.331 227 D C 0.351 176.775 176.300 0.206 0.000 1.331 227 D CA -0.912 53.195 54.000 0.178 0.000 0.866 227 D CB 0.005 40.868 40.800 0.104 0.000 1.409 227 D HN -0.000 nan 8.370 nan 0.000 0.486 228 H N -0.891 118.182 119.070 0.006 0.000 2.457 228 H HA 0.078 4.295 4.556 -0.565 0.000 0.294 228 H C 1.307 176.604 175.328 -0.052 0.000 1.064 228 H CA 0.954 56.994 56.048 -0.013 0.000 1.330 228 H CB 0.333 30.076 29.762 -0.031 0.000 1.395 228 H HN 0.253 nan 8.280 nan 0.000 0.541 229 I N 0.112 120.699 120.570 0.029 0.000 2.400 229 I HA -0.167 3.664 4.170 -0.565 0.000 0.248 229 I C 2.250 178.366 176.117 -0.002 0.000 1.109 229 I CA 0.774 61.991 61.300 -0.138 0.000 1.425 229 I CB 0.058 37.903 38.000 -0.259 0.000 1.094 229 I HN 0.070 nan 8.210 nan 0.000 0.425 230 D N 0.492 120.929 120.400 0.062 0.000 2.149 230 D HA -0.267 4.034 4.640 -0.565 0.000 0.198 230 D C 2.097 178.456 176.300 0.099 0.000 0.990 230 D CA 1.287 55.349 54.000 0.103 0.000 0.839 230 D CB 0.088 40.950 40.800 0.104 0.000 0.948 230 D HN 0.114 nan 8.370 nan 0.000 0.460 231 Q N -0.503 119.347 119.800 0.084 0.000 2.061 231 Q HA -0.117 3.885 4.340 -0.565 0.000 0.204 231 Q C 1.898 177.892 176.000 -0.009 0.000 0.984 231 Q CA 1.155 56.990 55.803 0.053 0.000 0.846 231 Q CB -0.418 28.332 28.738 0.020 0.000 0.902 231 Q HN 0.259 nan 8.270 nan 0.000 0.421 232 L N 0.595 121.831 121.223 0.022 0.000 2.046 232 L HA -0.129 3.873 4.340 -0.565 0.000 0.208 232 L C 2.115 179.039 176.870 0.091 0.000 1.077 232 L CA 1.787 56.659 54.840 0.052 0.000 0.747 232 L CB -1.082 41.069 42.059 0.153 0.000 0.896 232 L HN 0.247 nan 8.230 nan 0.000 0.432 233 K N -0.559 119.947 120.400 0.176 0.000 2.034 233 K HA -0.205 3.776 4.320 -0.565 0.000 0.214 233 K C 2.097 178.722 176.600 0.042 0.000 1.051 233 K CA 1.438 57.795 56.287 0.116 0.000 0.931 233 K CB -0.320 32.271 32.500 0.152 0.000 0.715 233 K HN 0.250 nan 8.250 nan 0.000 0.446 234 L N 0.590 121.834 121.223 0.034 0.000 2.056 234 L HA -0.177 3.824 4.340 -0.565 0.000 0.207 234 L C 2.381 179.220 176.870 -0.051 0.000 1.078 234 L CA 0.978 55.852 54.840 0.058 0.000 0.749 234 L CB -0.428 41.715 42.059 0.140 0.000 0.901 234 L HN 0.211 nan 8.230 nan 0.000 0.433 235 I N -0.063 120.288 120.570 -0.366 0.000 2.163 235 I HA -0.346 3.485 4.170 -0.565 0.000 0.243 235 I C 2.471 178.519 176.117 -0.116 0.000 1.085 235 I CA 1.532 62.471 61.300 -0.602 0.000 1.347 235 I CB -0.284 37.435 38.000 -0.469 0.000 1.044 235 I HN 0.215 nan 8.210 nan 0.000 0.408 236 L N 0.030 121.229 121.223 -0.041 0.000 2.083 236 L HA -0.201 3.800 4.340 -0.565 0.000 0.209 236 L C 2.762 179.661 176.870 0.047 0.000 1.083 236 L CA 1.268 56.121 54.840 0.021 0.000 0.752 236 L CB -0.614 41.445 42.059 0.001 0.000 0.899 236 L HN 0.168 nan 8.230 nan 0.000 0.433 237 R N -0.317 120.209 120.500 0.043 0.000 2.113 237 R HA -0.249 3.752 4.340 -0.565 0.000 0.244 237 R C 2.204 178.551 176.300 0.077 0.000 1.142 237 R CA 1.834 57.965 56.100 0.052 0.000 0.953 237 R CB -0.614 29.716 30.300 0.051 0.000 0.860 237 R HN 0.219 nan 8.270 nan 0.000 0.438 238 L N 0.411 121.716 121.223 0.137 0.000 2.034 238 L HA -0.086 3.915 4.340 -0.565 0.000 0.203 238 L C 2.152 179.148 176.870 0.211 0.000 1.074 238 L CA 1.479 56.403 54.840 0.140 0.000 0.748 238 L CB -0.256 41.949 42.059 0.244 0.000 0.905 238 L HN 0.093 nan 8.230 nan 0.000 0.439 239 V N -1.993 118.077 119.914 0.262 0.000 3.406 239 V HA 0.482 4.263 4.120 -0.565 0.000 0.263 239 V C 1.036 177.250 176.094 0.201 0.000 1.172 239 V CA 0.215 62.705 62.300 0.318 0.000 1.140 239 V CB -1.411 30.633 31.823 0.368 0.000 0.784 239 V HN 0.709 nan 8.190 nan 0.000 0.467 240 G N 0.174 109.058 108.800 0.139 0.000 2.758 240 G HA2 -0.149 3.472 3.960 -0.565 0.000 0.686 240 G HA3 -0.149 3.472 3.960 -0.565 0.000 0.686 240 G C -0.345 174.596 174.900 0.068 0.000 1.389 240 G CA -0.418 44.736 45.100 0.090 0.000 0.845 240 G HN 0.682 nan 8.290 nan 0.000 0.572 241 T N 3.324 117.903 114.554 0.041 0.000 2.946 241 T HA 0.393 4.404 4.350 -0.565 0.000 0.312 241 T C -1.553 173.172 174.700 0.041 0.000 1.066 241 T CA 0.542 62.658 62.100 0.027 0.000 1.138 241 T CB 0.483 69.358 68.868 0.011 0.000 1.014 241 T HN 0.618 nan 8.240 nan 0.000 0.544 242 P HA 0.275 nan 4.420 nan 0.000 0.269 242 P C 0.503 177.828 177.300 0.043 0.000 1.209 242 P CA -0.296 62.834 63.100 0.051 0.000 0.776 242 P CB 0.339 32.075 31.700 0.061 0.000 0.876 243 G N 0.922 109.748 108.800 0.043 0.000 2.651 243 G HA2 0.315 3.936 3.960 -0.565 0.000 0.260 243 G HA3 0.315 3.936 3.960 -0.565 0.000 0.260 243 G C 1.158 176.080 174.900 0.037 0.000 1.216 243 G CA -0.001 45.121 45.100 0.036 0.000 0.913 243 G HN 0.486 nan 8.290 nan 0.000 0.535 244 A N -0.507 122.331 122.820 0.031 0.000 1.908 244 A HA -0.102 3.879 4.320 -0.565 0.000 0.218 244 A C 2.119 179.726 177.584 0.038 0.000 1.181 244 A CA 2.300 54.355 52.037 0.030 0.000 0.627 244 A CB -0.508 18.506 19.000 0.024 0.000 0.818 244 A HN 0.664 nan 8.150 nan 0.000 0.445 245 E N -1.128 119.095 120.200 0.038 0.000 2.268 245 E HA -0.089 3.922 4.350 -0.565 0.000 0.195 245 E C 1.616 178.252 176.600 0.059 0.000 0.995 245 E CA 0.709 57.135 56.400 0.042 0.000 0.836 245 E CB -0.115 29.606 29.700 0.034 0.000 0.763 245 E HN 0.457 nan 8.360 nan 0.000 0.491 246 L N -0.586 120.676 121.223 0.066 0.000 2.221 246 L HA 0.161 4.162 4.340 -0.565 0.000 0.202 246 L C 1.866 178.809 176.870 0.121 0.000 1.074 246 L CA 0.896 55.792 54.840 0.094 0.000 0.795 246 L CB -0.253 41.853 42.059 0.080 0.000 0.960 246 L HN 0.195 nan 8.230 nan 0.000 0.458 247 L N -0.596 120.678 121.223 0.084 0.000 2.079 247 L HA -0.266 3.735 4.340 -0.565 0.000 0.210 247 L C 2.339 179.246 176.870 0.061 0.000 1.081 247 L CA 1.263 56.145 54.840 0.070 0.000 0.752 247 L CB -0.321 41.764 42.059 0.043 0.000 0.896 247 L HN 0.216 nan 8.230 nan 0.000 0.433 248 K N -0.103 120.333 120.400 0.059 0.000 2.286 248 K HA -0.196 3.785 4.320 -0.565 0.000 0.203 248 K C 1.752 178.390 176.600 0.064 0.000 1.045 248 K CA 1.210 57.527 56.287 0.050 0.000 0.935 248 K CB 0.035 32.563 32.500 0.047 0.000 0.737 248 K HN 0.291 nan 8.250 nan 0.000 0.460 249 K N 0.183 120.655 120.400 0.119 0.000 2.393 249 K HA 0.092 4.073 4.320 -0.565 0.000 0.193 249 K C -0.028 176.623 176.600 0.084 0.000 1.026 249 K CA 0.160 56.560 56.287 0.189 0.000 1.064 249 K CB 0.483 33.201 32.500 0.364 0.000 0.833 249 K HN 0.043 nan 8.250 nan 0.000 0.521 250 I N 1.629 122.184 120.570 -0.025 0.000 2.308 250 I HA 0.004 3.835 4.170 -0.565 0.000 0.293 250 I C 1.508 177.497 176.117 -0.213 0.000 1.078 250 I CA 0.295 61.443 61.300 -0.254 0.000 1.292 250 I CB 1.034 38.953 38.000 -0.134 0.000 1.423 250 I HN 0.004 nan 8.210 nan 0.000 0.493 251 S N 4.589 120.109 115.700 -0.301 0.000 2.368 251 S HA -0.108 4.023 4.470 -0.565 0.000 0.224 251 S C 1.225 175.730 174.600 -0.157 0.000 1.029 251 S CA 0.822 58.906 58.200 -0.194 0.000 0.988 251 S CB 0.128 63.204 63.200 -0.205 0.000 0.838 251 S HN 0.730 nan 8.310 nan 0.000 0.462 252 S N 1.002 116.586 115.700 -0.194 0.000 2.498 252 S HA 0.116 4.247 4.470 -0.565 0.000 0.281 252 S C 0.853 175.405 174.600 -0.080 0.000 1.265 252 S CA -0.262 57.860 58.200 -0.130 0.000 1.071 252 S CB 0.845 63.962 63.200 -0.139 0.000 0.894 252 S HN 0.470 nan 8.310 nan 0.000 0.491 253 E N 3.542 123.709 120.200 -0.054 0.000 2.047 253 E HA -0.104 3.907 4.350 -0.565 0.000 0.191 253 E C 2.213 178.807 176.600 -0.011 0.000 0.987 253 E CA 1.932 58.315 56.400 -0.030 0.000 0.799 253 E CB -0.370 29.316 29.700 -0.024 0.000 0.752 253 E HN 0.795 nan 8.360 nan 0.000 0.449 254 S N -0.230 115.464 115.700 -0.011 0.000 2.402 254 S HA -0.069 4.062 4.470 -0.565 0.000 0.229 254 S C 2.169 176.796 174.600 0.044 0.000 1.021 254 S CA 1.101 59.309 58.200 0.013 0.000 0.974 254 S CB -0.307 62.892 63.200 -0.001 0.000 0.800 254 S HN 0.300 nan 8.310 nan 0.000 0.484 255 A N 2.305 125.135 122.820 0.017 0.000 1.898 255 A HA 0.030 4.011 4.320 -0.565 0.000 0.216 255 A C 2.425 180.054 177.584 0.076 0.000 1.181 255 A CA 1.179 53.245 52.037 0.048 0.000 0.620 255 A CB -0.642 18.347 19.000 -0.018 0.000 0.819 255 A HN 0.559 nan 8.150 nan 0.000 0.442 256 R N -0.225 120.289 120.500 0.023 0.000 2.091 256 R HA -0.153 3.849 4.340 -0.565 0.000 0.238 256 R C 1.990 178.307 176.300 0.029 0.000 1.136 256 R CA 1.826 57.937 56.100 0.019 0.000 0.959 256 R CB -0.529 29.769 30.300 -0.004 0.000 0.856 256 R HN 0.725 nan 8.270 nan 0.000 0.437 257 N N -0.416 118.308 118.700 0.040 0.000 2.120 257 N HA -0.216 4.185 4.740 -0.565 0.000 0.188 257 N C 1.700 177.243 175.510 0.057 0.000 1.024 257 N CA 1.086 54.160 53.050 0.039 0.000 0.852 257 N CB -0.219 38.293 38.487 0.042 0.000 1.003 257 N HN 0.236 nan 8.380 nan 0.000 0.424 258 Y N 1.854 122.150 120.300 -0.007 0.000 2.114 258 Y HA -0.200 4.012 4.550 -0.565 0.000 0.284 258 Y C 2.113 178.013 175.900 0.001 0.000 1.143 258 Y CA 1.298 59.397 58.100 -0.002 0.000 1.135 258 Y CB -0.080 38.379 38.460 -0.001 0.000 0.980 258 Y HN -0.027 nan 8.280 nan 0.000 0.499 259 I N 0.723 121.263 120.570 -0.050 0.000 2.127 259 I HA -0.340 3.491 4.170 -0.565 0.000 0.241 259 I C 2.198 178.231 176.117 -0.139 0.000 1.075 259 I CA 1.766 63.001 61.300 -0.109 0.000 1.334 259 I CB -1.501 36.510 38.000 0.018 0.000 1.040 259 I HN 0.448 nan 8.210 nan 0.000 0.405 260 Q N -0.250 119.503 119.800 -0.078 0.000 2.378 260 Q HA -0.011 3.990 4.340 -0.565 0.000 0.205 260 Q C 1.948 177.901 176.000 -0.079 0.000 0.954 260 Q CA 0.675 56.442 55.803 -0.060 0.000 0.901 260 Q CB 0.108 28.830 28.738 -0.027 0.000 0.981 260 Q HN 0.343 nan 8.270 nan 0.000 0.483 261 S N 0.370 116.000 115.700 -0.116 0.000 2.593 261 S HA 0.131 4.262 4.470 -0.565 0.000 0.217 261 S C 1.130 175.641 174.600 -0.149 0.000 0.966 261 S CA 0.103 58.237 58.200 -0.109 0.000 0.914 261 S CB 0.202 63.356 63.200 -0.077 0.000 0.776 261 S HN 0.325 nan 8.310 nan 0.000 0.523 262 L N 1.977 123.080 121.223 -0.201 0.000 2.660 262 L HA 0.104 4.105 4.340 -0.565 0.000 0.238 262 L C 0.729 177.539 176.870 -0.100 0.000 1.161 262 L CA 0.014 54.739 54.840 -0.191 0.000 0.937 262 L CB -0.613 41.290 42.059 -0.259 0.000 1.122 262 L HN 0.217 nan 8.230 nan 0.000 0.435 263 T N 0.936 115.446 114.554 -0.073 0.000 2.039 263 T HA -0.264 3.747 4.350 -0.565 0.000 0.569 263 T C 0.413 175.091 174.700 -0.035 0.000 0.886 263 T CA 0.121 62.194 62.100 -0.044 0.000 3.026 263 T CB -0.728 68.121 68.868 -0.032 0.000 1.790 263 T HN 0.553 nan 8.240 nan 0.000 0.418 264 Q N 3.545 123.328 119.800 -0.030 0.000 3.649 264 Q HA -0.160 3.842 4.340 -0.565 0.000 0.376 264 Q C 0.273 176.267 176.000 -0.010 0.000 1.200 264 Q CA 1.213 57.005 55.803 -0.018 0.000 1.043 264 Q CB 0.043 28.776 28.738 -0.009 0.000 1.248 264 Q HN 0.712 nan 8.270 nan 0.000 0.553 265 M N 6.897 126.495 119.600 -0.004 0.000 2.129 265 M HA 0.392 4.533 4.480 -0.565 0.000 0.348 265 M C -2.118 174.197 176.300 0.023 0.000 1.116 265 M CA -1.983 53.322 55.300 0.008 0.000 1.022 265 M CB 1.271 33.877 32.600 0.009 0.000 1.599 265 M HN 0.291 nan 8.290 nan 0.000 0.449 266 P HA 0.107 nan 4.420 nan 0.000 0.276 266 P C -0.727 176.609 177.300 0.059 0.000 1.230 266 P CA -0.220 62.902 63.100 0.037 0.000 0.776 266 P CB 0.706 32.423 31.700 0.029 0.000 0.888 267 K N 4.187 124.634 120.400 0.079 0.000 2.484 267 K HA 0.057 4.039 4.320 -0.565 0.000 0.280 267 K C 0.410 177.088 176.600 0.129 0.000 1.013 267 K CA 0.078 56.440 56.287 0.126 0.000 1.029 267 K CB 0.107 32.688 32.500 0.135 0.000 0.902 267 K HN 0.466 nan 8.250 nan 0.000 0.481 268 M N 3.051 122.743 119.600 0.153 0.000 2.198 268 M HA 0.006 4.147 4.480 -0.565 0.000 0.315 268 M C 0.088 176.502 176.300 0.191 0.000 1.134 268 M CA 0.250 55.615 55.300 0.108 0.000 1.171 268 M CB 0.365 32.973 32.600 0.013 0.000 1.413 268 M HN 0.548 nan 8.290 nan 0.000 0.467 269 N N 0.801 119.573 118.700 0.120 0.000 2.439 269 N HA 0.158 4.559 4.740 -0.565 0.000 0.243 269 N C -0.015 175.612 175.510 0.196 0.000 1.088 269 N CA -0.214 52.930 53.050 0.157 0.000 0.940 269 N CB 0.330 38.866 38.487 0.081 0.000 1.180 269 N HN 0.487 nan 8.380 nan 0.000 0.505 270 F N 1.495 121.477 119.950 0.054 0.000 2.192 270 F HA -0.318 3.870 4.527 -0.565 0.000 0.301 270 F C 2.447 178.333 175.800 0.144 0.000 1.079 270 F CA 0.711 58.795 58.000 0.141 0.000 1.303 270 F CB 0.075 39.189 39.000 0.191 0.000 1.024 270 F HN 0.600 nan 8.300 nan 0.000 0.494 271 A N 0.648 123.624 122.820 0.259 0.000 1.892 271 A HA -0.268 3.713 4.320 -0.565 0.000 0.218 271 A C 1.970 179.599 177.584 0.076 0.000 1.188 271 A CA 2.275 54.400 52.037 0.147 0.000 0.631 271 A CB -0.767 18.290 19.000 0.095 0.000 0.822 271 A HN 0.388 nan 8.150 nan 0.000 0.447 272 N N 0.063 118.779 118.700 0.027 0.000 2.135 272 N HA -0.088 4.313 4.740 -0.565 0.000 0.186 272 N C 1.630 177.055 175.510 -0.142 0.000 1.027 272 N CA 1.570 54.594 53.050 -0.042 0.000 0.849 272 N CB -0.908 37.553 38.487 -0.045 0.000 1.002 272 N HN 0.249 nan 8.380 nan 0.000 0.425 273 V N 0.273 120.026 119.914 -0.268 0.000 2.392 273 V HA -0.155 3.626 4.120 -0.565 0.000 0.249 273 V C 0.862 176.502 176.094 -0.756 0.000 1.059 273 V CA 1.385 63.318 62.300 -0.611 0.000 1.051 273 V CB -0.582 30.650 31.823 -0.985 0.000 0.658 273 V HN 0.195 nan 8.190 nan 0.000 0.455 274 F N -0.130 119.751 119.950 -0.115 0.000 2.850 274 F HA 0.426 4.615 4.527 -0.564 0.000 0.306 274 F C 0.801 176.568 175.800 -0.055 0.000 1.162 274 F CA -0.672 57.271 58.000 -0.095 0.000 1.327 274 F CB -0.225 38.716 39.000 -0.098 0.000 0.953 274 F HN -0.003 nan 8.300 nan 0.000 0.507 275 I N -0.286 120.304 120.570 0.033 0.000 2.815 275 I HA 0.219 4.050 4.170 -0.565 0.000 0.291 275 I C 1.414 177.552 176.117 0.035 0.000 1.209 275 I CA 0.900 62.218 61.300 0.030 0.000 1.431 275 I CB -0.213 37.786 38.000 -0.003 0.000 1.351 275 I HN 0.506 nan 8.210 nan 0.000 0.585 276 G N 3.402 112.222 108.800 0.034 0.000 2.299 276 G HA2 -0.223 3.398 3.960 -0.565 0.000 0.237 276 G HA3 -0.223 3.398 3.960 -0.565 0.000 0.237 276 G C 0.444 175.368 174.900 0.040 0.000 1.027 276 G CA 0.066 45.185 45.100 0.032 0.000 0.619 276 G HN 1.225 nan 8.290 nan 0.000 0.513 277 A N 0.386 123.239 122.820 0.054 0.000 2.386 277 A HA 0.540 4.521 4.320 -0.565 0.000 0.248 277 A C 0.727 178.324 177.584 0.022 0.000 1.082 277 A CA 0.494 52.554 52.037 0.037 0.000 0.789 277 A CB 0.177 19.192 19.000 0.026 0.000 1.025 277 A HN 0.846 nan 8.150 nan 0.000 0.490 278 N N 1.578 120.292 118.700 0.023 0.000 2.294 278 N HA -0.013 4.388 4.740 -0.565 0.000 0.263 278 N C -1.777 173.722 175.510 -0.019 0.000 1.281 278 N CA -1.069 52.002 53.050 0.036 0.000 0.846 278 N CB 0.759 39.321 38.487 0.126 0.000 1.061 278 N HN 0.209 nan 8.380 nan 0.000 0.478 279 P HA -0.065 nan 4.420 nan 0.000 0.222 279 P C 1.495 178.780 177.300 -0.026 0.000 1.147 279 P CA 0.839 63.937 63.100 -0.003 0.000 0.790 279 P CB 0.290 32.000 31.700 0.017 0.000 0.780 280 L N -1.171 120.050 121.223 -0.002 0.000 2.141 280 L HA -0.143 3.858 4.340 -0.565 0.000 0.209 280 L C 2.415 179.125 176.870 -0.266 0.000 1.094 280 L CA 1.360 56.218 54.840 0.029 0.000 0.763 280 L CB -1.012 41.160 42.059 0.189 0.000 0.908 280 L HN -0.013 nan 8.230 nan 0.000 0.437 281 A N -0.106 122.356 122.820 -0.597 0.000 1.877 281 A HA -0.148 3.833 4.320 -0.565 0.000 0.216 281 A C 2.301 179.552 177.584 -0.556 0.000 1.186 281 A CA 1.764 53.193 52.037 -1.014 0.000 0.620 281 A CB -0.788 17.706 19.000 -0.843 0.000 0.822 281 A HN 0.184 nan 8.150 nan 0.000 0.443 282 V N 0.601 120.329 119.914 -0.309 0.000 2.287 282 V HA -0.308 3.473 4.120 -0.565 0.000 0.248 282 V C 2.332 178.352 176.094 -0.123 0.000 1.053 282 V CA 2.572 64.780 62.300 -0.154 0.000 1.027 282 V CB -1.041 30.792 31.823 0.017 0.000 0.646 282 V HN 0.739 nan 8.190 nan 0.000 0.447 283 D N -0.173 120.165 120.400 -0.102 0.000 2.116 283 D HA -0.226 4.076 4.640 -0.565 0.000 0.193 283 D C 1.969 178.178 176.300 -0.151 0.000 0.998 283 D CA 1.557 55.523 54.000 -0.058 0.000 0.836 283 D CB -0.159 40.684 40.800 0.073 0.000 0.951 283 D HN 0.280 nan 8.370 nan 0.000 0.449 284 L N 0.198 121.203 121.223 -0.364 0.000 2.017 284 L HA -0.056 3.945 4.340 -0.565 0.000 0.208 284 L C 2.142 178.815 176.870 -0.328 0.000 1.073 284 L CA 1.468 55.967 54.840 -0.569 0.000 0.745 284 L CB -0.633 40.915 42.059 -0.852 0.000 0.894 284 L HN 0.230 nan 8.230 nan 0.000 0.432 285 L N -0.584 120.454 121.223 -0.309 0.000 2.042 285 L HA -0.253 3.749 4.340 -0.565 0.000 0.210 285 L C 2.554 179.367 176.870 -0.094 0.000 1.076 285 L CA 1.608 56.326 54.840 -0.203 0.000 0.749 285 L CB -0.655 41.222 42.059 -0.303 0.000 0.893 285 L HN 0.395 nan 8.230 nan 0.000 0.432 286 E N 0.076 120.133 120.200 -0.238 0.000 2.153 286 E HA -0.240 3.772 4.350 -0.565 0.000 0.194 286 E C 2.032 178.463 176.600 -0.282 0.000 0.988 286 E CA 1.093 57.168 56.400 -0.541 0.000 0.811 286 E CB -0.037 29.339 29.700 -0.541 0.000 0.746 286 E HN 0.495 nan 8.360 nan 0.000 0.466 287 K N -0.263 120.034 120.400 -0.172 0.000 2.365 287 K HA 0.073 4.054 4.320 -0.565 0.000 0.197 287 K C 1.940 178.513 176.600 -0.045 0.000 1.042 287 K CA 0.517 56.751 56.287 -0.088 0.000 0.987 287 K CB 0.186 32.654 32.500 -0.054 0.000 0.779 287 K HN 0.088 nan 8.250 nan 0.000 0.484 288 M N 0.028 119.588 119.600 -0.067 0.000 2.412 288 M HA 0.048 4.189 4.480 -0.565 0.000 0.263 288 M C 0.734 177.026 176.300 -0.013 0.000 1.122 288 M CA 0.858 56.139 55.300 -0.033 0.000 1.179 288 M CB 0.374 32.924 32.600 -0.082 0.000 1.335 288 M HN -0.029 nan 8.290 nan 0.000 0.465 289 L N 1.923 123.100 121.223 -0.076 0.000 2.796 289 L HA 0.206 4.208 4.340 -0.565 0.000 0.235 289 L C -0.829 176.154 176.870 0.188 0.000 1.344 289 L CA -0.633 54.110 54.840 -0.163 0.000 1.245 289 L CB -0.552 41.414 42.059 -0.155 0.000 1.556 289 L HN -0.030 nan 8.230 nan 0.000 0.423 290 V N 0.447 120.526 119.914 0.274 0.000 2.427 290 V HA 0.097 3.878 4.120 -0.565 0.000 0.286 290 V C 1.150 177.459 176.094 0.358 0.000 1.034 290 V CA -0.609 61.843 62.300 0.252 0.000 0.893 290 V CB 2.327 34.219 31.823 0.115 0.000 0.982 290 V HN 0.321 nan 8.190 nan 0.000 0.452 291 L N 2.198 123.580 121.223 0.265 0.000 2.042 291 L HA -0.033 3.968 4.340 -0.565 0.000 0.210 291 L C 1.314 178.190 176.870 0.010 0.000 1.076 291 L CA 1.659 56.569 54.840 0.116 0.000 0.749 291 L CB -0.520 41.591 42.059 0.087 0.000 0.893 291 L HN 0.806 nan 8.230 nan 0.000 0.432 292 D N -1.395 119.021 120.400 0.027 0.000 2.344 292 D HA 0.000 4.301 4.640 -0.565 0.000 0.253 292 D C 1.403 177.686 176.300 -0.029 0.000 1.255 292 D CA 0.635 54.620 54.000 -0.025 0.000 0.894 292 D CB 1.050 41.849 40.800 -0.002 0.000 1.067 292 D HN 0.276 nan 8.370 nan 0.000 0.492 293 S N 2.752 118.393 115.700 -0.098 0.000 2.423 293 S HA -0.182 3.949 4.470 -0.565 0.000 0.231 293 S C 1.160 175.730 174.600 -0.049 0.000 1.014 293 S CA 0.604 58.760 58.200 -0.073 0.000 0.965 293 S CB 0.030 63.143 63.200 -0.146 0.000 0.785 293 S HN 0.424 nan 8.310 nan 0.000 0.495 294 D N 1.946 122.310 120.400 -0.060 0.000 2.221 294 D HA -0.041 4.261 4.640 -0.565 0.000 0.204 294 D C 1.582 177.877 176.300 -0.007 0.000 0.982 294 D CA 0.994 54.974 54.000 -0.033 0.000 0.857 294 D CB -0.104 40.678 40.800 -0.030 0.000 0.934 294 D HN 0.457 nan 8.370 nan 0.000 0.475 295 K N 0.245 120.646 120.400 0.002 0.000 2.358 295 K HA 0.147 4.128 4.320 -0.565 0.000 0.197 295 K C 0.531 177.148 176.600 0.028 0.000 1.025 295 K CA -0.260 56.036 56.287 0.015 0.000 1.104 295 K CB 0.950 33.459 32.500 0.015 0.000 0.855 295 K HN 0.014 nan 8.250 nan 0.000 0.531 296 R N 1.233 121.757 120.500 0.039 0.000 2.491 296 R HA 0.194 4.195 4.340 -0.565 0.000 0.283 296 R C 0.351 176.680 176.300 0.048 0.000 1.072 296 R CA -0.158 55.978 56.100 0.059 0.000 1.048 296 R CB 0.513 30.870 30.300 0.094 0.000 0.983 296 R HN 0.080 nan 8.270 nan 0.000 0.450 297 I N 2.374 122.972 120.570 0.048 0.000 2.752 297 I HA -0.063 3.768 4.170 -0.565 0.000 0.287 297 I C 0.615 176.770 176.117 0.064 0.000 1.188 297 I CA 0.500 61.831 61.300 0.052 0.000 1.427 297 I CB 0.722 38.752 38.000 0.049 0.000 1.365 297 I HN 0.750 nan 8.210 nan 0.000 0.585 298 T N 3.690 118.284 114.554 0.066 0.000 2.847 298 T HA 0.441 4.452 4.350 -0.565 0.000 0.279 298 T C 1.098 175.849 174.700 0.085 0.000 0.984 298 T CA -0.190 61.959 62.100 0.082 0.000 0.988 298 T CB 1.592 70.504 68.868 0.073 0.000 1.040 298 T HN 0.707 nan 8.240 nan 0.000 0.528 299 A N 1.111 123.993 122.820 0.103 0.000 1.908 299 A HA 0.108 4.089 4.320 -0.565 0.000 0.218 299 A C 2.661 180.258 177.584 0.022 0.000 1.181 299 A CA 2.110 54.167 52.037 0.033 0.000 0.627 299 A CB -1.627 17.361 19.000 -0.021 0.000 0.818 299 A HN 1.282 nan 8.150 nan 0.000 0.445 300 A N -0.820 122.031 122.820 0.051 0.000 1.902 300 A HA -0.233 3.748 4.320 -0.565 0.000 0.217 300 A C 2.132 179.754 177.584 0.065 0.000 1.181 300 A CA 1.785 53.857 52.037 0.059 0.000 0.623 300 A CB -0.606 18.435 19.000 0.070 0.000 0.818 300 A HN 0.667 nan 8.150 nan 0.000 0.443 301 Q N -0.719 119.123 119.800 0.069 0.000 2.079 301 Q HA -0.050 3.952 4.340 -0.565 0.000 0.200 301 Q C 2.397 178.461 176.000 0.106 0.000 0.974 301 Q CA 1.343 57.192 55.803 0.078 0.000 0.840 301 Q CB -0.388 28.396 28.738 0.076 0.000 0.898 301 Q HN 0.681 nan 8.270 nan 0.000 0.430 302 A N 0.775 123.664 122.820 0.115 0.000 1.933 302 A HA -0.147 3.835 4.320 -0.565 0.000 0.218 302 A C 2.039 179.791 177.584 0.281 0.000 1.175 302 A CA 1.029 53.183 52.037 0.195 0.000 0.628 302 A CB -0.607 18.481 19.000 0.147 0.000 0.814 302 A HN 0.290 nan 8.150 nan 0.000 0.444 303 L N -0.929 120.349 121.223 0.091 0.000 2.131 303 L HA -0.163 3.838 4.340 -0.565 0.000 0.210 303 L C 2.770 179.545 176.870 -0.159 0.000 1.092 303 L CA 1.032 55.892 54.840 0.033 0.000 0.759 303 L CB -0.324 41.754 42.059 0.031 0.000 0.903 303 L HN 0.413 nan 8.230 nan 0.000 0.435 304 A N -2.287 120.386 122.820 -0.244 0.000 2.238 304 A HA -0.069 3.912 4.320 -0.565 0.000 0.208 304 A C 0.987 178.549 177.584 -0.037 0.000 1.177 304 A CA -0.058 51.739 52.037 -0.399 0.000 0.804 304 A CB -0.683 18.239 19.000 -0.129 0.000 0.823 304 A HN 0.321 nan 8.150 nan 0.000 0.482 305 H N 0.048 119.159 119.070 0.068 0.000 2.897 305 H HA 0.237 4.454 4.556 -0.565 0.000 0.347 305 H C 1.497 176.878 175.328 0.088 0.000 1.068 305 H CA 0.470 56.577 56.048 0.097 0.000 1.426 305 H CB 1.074 30.919 29.762 0.138 0.000 1.410 305 H HN 0.193 nan 8.280 nan 0.000 0.597 306 A N 5.197 127.880 122.820 -0.229 0.000 2.032 306 A HA -0.271 3.711 4.320 -0.565 0.000 0.221 306 A C 1.982 179.609 177.584 0.071 0.000 1.165 306 A CA 1.430 53.423 52.037 -0.074 0.000 0.645 306 A CB -0.876 18.023 19.000 -0.167 0.000 0.807 306 A HN 0.859 nan 8.150 nan 0.000 0.453 307 Y N -0.430 119.899 120.300 0.047 0.000 2.256 307 Y HA -0.168 4.043 4.550 -0.566 0.000 0.288 307 Y C 1.129 176.843 175.900 -0.310 0.000 1.155 307 Y CA 1.276 59.255 58.100 -0.202 0.000 1.203 307 Y CB -0.402 37.789 38.460 -0.449 0.000 0.980 307 Y HN 0.342 nan 8.280 nan 0.000 0.530 308 F N -1.021 119.021 119.950 0.153 0.000 2.645 308 F HA 0.329 4.519 4.527 -0.561 0.000 0.300 308 F C 2.035 177.888 175.800 0.087 0.000 1.115 308 F CA 0.132 58.191 58.000 0.100 0.000 1.355 308 F CB -0.434 38.708 39.000 0.237 0.000 1.026 308 F HN 0.051 nan 8.300 nan 0.000 0.536 309 A N -0.004 122.904 122.820 0.146 0.000 1.986 309 A HA -0.274 3.707 4.320 -0.565 0.000 0.220 309 A C 2.100 179.689 177.584 0.009 0.000 1.171 309 A CA 1.703 53.797 52.037 0.096 0.000 0.640 309 A CB -0.377 18.645 19.000 0.036 0.000 0.811 309 A HN 0.304 nan 8.150 nan 0.000 0.451 310 Q N -2.264 117.488 119.800 -0.079 0.000 2.435 310 Q HA 0.046 4.047 4.340 -0.565 0.000 0.207 310 Q C 0.934 176.602 176.000 -0.552 0.000 0.956 310 Q CA 1.176 56.788 55.803 -0.318 0.000 0.917 310 Q CB -0.228 28.250 28.738 -0.434 0.000 0.997 310 Q HN 0.886 nan 8.270 nan 0.000 0.497 311 Y N -2.684 117.506 120.300 -0.184 0.000 2.589 311 Y HA 0.153 4.364 4.550 -0.565 0.000 0.271 311 Y C 0.493 176.092 175.900 -0.501 0.000 1.107 311 Y CA -0.478 57.348 58.100 -0.458 0.000 1.273 311 Y CB 0.267 38.242 38.460 -0.810 0.000 1.266 311 Y HN 0.023 nan 8.280 nan 0.000 0.504 312 H N 1.715 120.688 119.070 -0.162 0.000 2.975 312 H HA 0.184 4.400 4.556 -0.566 0.000 0.303 312 H C -1.056 174.320 175.328 0.080 0.000 1.023 312 H CA 0.005 56.099 56.048 0.076 0.000 1.473 312 H CB 0.299 30.187 29.762 0.210 0.000 1.498 312 H HN 0.021 nan 8.280 nan 0.000 0.549 313 D N 6.828 127.121 120.400 -0.178 0.000 2.421 313 D HA 0.177 4.479 4.640 -0.565 0.000 0.254 313 D C -2.081 174.089 176.300 -0.218 0.000 1.238 313 D CA -2.305 51.557 54.000 -0.230 0.000 0.919 313 D CB 1.657 42.428 40.800 -0.048 0.000 1.152 313 D HN 0.370 nan 8.370 nan 0.000 0.552 314 P HA -0.032 nan 4.420 nan 0.000 0.228 314 P C 0.218 177.518 177.300 -0.000 0.000 1.151 314 P CA 0.713 63.764 63.100 -0.082 0.000 0.770 314 P CB 0.509 32.190 31.700 -0.032 0.000 0.786 315 D N -0.763 119.624 120.400 -0.022 0.000 2.349 315 D HA -0.000 4.301 4.640 -0.565 0.000 0.214 315 D C 0.213 176.525 176.300 0.019 0.000 1.063 315 D CA 0.479 54.482 54.000 0.005 0.000 0.847 315 D CB 0.238 41.034 40.800 -0.006 0.000 0.933 315 D HN 0.156 nan 8.370 nan 0.000 0.513 316 D N 0.859 121.279 120.400 0.033 0.000 2.908 316 D HA 0.081 4.383 4.640 -0.565 0.000 0.361 316 D C -0.725 175.628 176.300 0.089 0.000 1.416 316 D CA -0.134 53.895 54.000 0.048 0.000 0.796 316 D CB 0.053 40.878 40.800 0.042 0.000 1.185 316 D HN -0.094 nan 8.370 nan 0.000 0.451 317 E N 1.424 121.687 120.200 0.105 0.000 3.374 317 E HA 0.254 4.265 4.350 -0.565 0.000 0.223 317 E C -2.387 174.308 176.600 0.159 0.000 1.210 317 E CA -1.539 54.944 56.400 0.140 0.000 0.987 317 E CB 1.614 31.407 29.700 0.155 0.000 1.322 317 E HN 0.202 nan 8.360 nan 0.000 0.404 318 P HA 0.117 nan 4.420 nan 0.000 0.276 318 P C -0.141 177.343 177.300 0.308 0.000 1.261 318 P CA -0.486 62.738 63.100 0.206 0.000 0.800 318 P CB 0.949 32.752 31.700 0.172 0.000 1.066 319 V N -3.077 116.979 119.914 0.237 0.000 3.096 319 V HA 0.887 4.668 4.120 -0.565 0.000 0.319 319 V C -0.080 176.066 176.094 0.086 0.000 1.103 319 V CA -1.413 60.973 62.300 0.143 0.000 1.016 319 V CB 0.908 32.766 31.823 0.057 0.000 1.090 319 V HN 0.708 nan 8.190 nan 0.000 0.449 320 A N 0.916 123.566 122.820 -0.283 0.000 2.322 320 A HA 0.526 4.508 4.320 -0.565 0.000 0.269 320 A C -0.010 177.545 177.584 -0.049 0.000 1.094 320 A CA -0.457 51.338 52.037 -0.403 0.000 0.807 320 A CB -0.091 18.434 19.000 -0.790 0.000 1.047 320 A HN 0.955 nan 8.150 nan 0.000 0.487 321 D N 2.059 122.476 120.400 0.028 0.000 2.423 321 D HA 0.228 4.529 4.640 -0.565 0.000 0.238 321 D C -2.056 174.398 176.300 0.257 0.000 1.142 321 D CA -0.428 53.645 54.000 0.122 0.000 0.884 321 D CB 0.206 41.070 40.800 0.106 0.000 1.199 321 D HN 0.303 nan 8.370 nan 0.000 0.438 322 P HA -0.041 nan 4.420 nan 0.000 0.266 322 P C -0.824 176.586 177.300 0.183 0.000 1.195 322 P CA 0.068 63.262 63.100 0.156 0.000 0.768 322 P CB 0.166 31.920 31.700 0.091 0.000 0.838 323 Y N 2.125 122.368 120.300 -0.094 0.000 2.328 323 Y HA 0.331 4.055 4.550 -1.376 0.000 0.336 323 Y C -0.558 175.250 175.900 -0.154 0.000 0.960 323 Y CA -1.433 56.454 58.100 -0.355 0.000 1.134 323 Y CB 1.128 39.290 38.460 -0.498 0.000 1.166 323 Y HN 0.221 nan 8.280 nan 0.000 0.464 324 D N 5.328 125.410 120.400 -0.529 0.000 2.393 324 D HA 0.112 4.413 4.640 -0.565 0.000 0.232 324 D C -0.191 175.789 176.300 -0.533 0.000 1.192 324 D CA -0.088 53.687 54.000 -0.376 0.000 0.882 324 D CB 0.586 41.307 40.800 -0.131 0.000 1.038 324 D HN 0.770 nan 8.370 nan 0.000 0.499 325 Q N 1.678 121.179 119.800 -0.498 0.000 2.165 325 Q HA 0.117 4.119 4.340 -0.565 0.000 0.245 325 Q C 0.797 176.579 176.000 -0.364 0.000 0.841 325 Q CA -0.375 55.146 55.803 -0.470 0.000 1.078 325 Q CB 0.229 28.664 28.738 -0.505 0.000 1.169 325 Q HN 0.306 nan 8.270 nan 0.000 0.475 326 S N 0.845 116.463 115.700 -0.136 0.000 2.419 326 S HA -0.232 3.899 4.470 -0.565 0.000 0.235 326 S C 1.674 176.274 174.600 -0.001 0.000 1.019 326 S CA 1.019 59.180 58.200 -0.065 0.000 0.982 326 S CB -0.952 62.244 63.200 -0.006 0.000 0.789 326 S HN 0.659 nan 8.310 nan 0.000 0.490 327 F N 2.389 122.400 119.950 0.103 0.000 2.250 327 F HA 0.048 4.205 4.527 -0.617 0.000 0.301 327 F C 2.015 177.990 175.800 0.291 0.000 1.077 327 F CA 1.173 59.329 58.000 0.259 0.000 1.348 327 F CB -0.735 38.556 39.000 0.485 0.000 1.040 327 F HN 0.057 nan 8.300 nan 0.000 0.509 328 E N 0.761 120.536 120.200 -0.708 0.000 2.204 328 E HA -0.144 3.867 4.350 -0.565 0.000 0.195 328 E C 2.308 178.846 176.600 -0.104 0.000 0.990 328 E CA 1.157 57.268 56.400 -0.481 0.000 0.821 328 E CB -0.446 28.931 29.700 -0.539 0.000 0.750 328 E HN 0.519 nan 8.360 nan 0.000 0.477 329 S N 0.279 115.947 115.700 -0.053 0.000 2.406 329 S HA -0.011 4.120 4.470 -0.565 0.000 0.228 329 S C 0.932 175.579 174.600 0.078 0.000 1.020 329 S CA 0.398 58.602 58.200 0.007 0.000 0.965 329 S CB 0.212 63.408 63.200 -0.006 0.000 0.798 329 S HN 0.125 nan 8.310 nan 0.000 0.488 330 R N 2.270 122.868 120.500 0.163 0.000 2.490 330 R HA 0.282 4.283 4.340 -0.565 0.000 0.278 330 R C -1.159 175.293 176.300 0.253 0.000 1.069 330 R CA -0.022 56.172 56.100 0.156 0.000 1.080 330 R CB 0.128 30.482 30.300 0.090 0.000 1.030 330 R HN 0.091 nan 8.270 nan 0.000 0.491 331 D N 3.293 123.776 120.400 0.138 0.000 2.462 331 D HA 0.314 4.615 4.640 -0.565 0.000 0.249 331 D C 0.012 176.349 176.300 0.062 0.000 1.117 331 D CA -0.198 53.905 54.000 0.173 0.000 0.900 331 D CB 0.841 41.704 40.800 0.105 0.000 1.039 331 D HN 0.198 nan 8.370 nan 0.000 0.516 332 L N 0.871 122.113 121.223 0.032 0.000 2.331 332 L HA 0.462 4.463 4.340 -0.565 0.000 0.268 332 L C 0.050 176.842 176.870 -0.130 0.000 1.015 332 L CA -1.185 53.456 54.840 -0.332 0.000 0.807 332 L CB 1.029 42.426 42.059 -1.103 0.000 1.293 332 L HN -0.025 nan 8.230 nan 0.000 0.451 333 L N 0.776 121.894 121.223 -0.175 0.000 2.439 333 L HA 0.210 4.211 4.340 -0.565 0.000 0.261 333 L C 1.300 178.191 176.870 0.035 0.000 1.153 333 L CA 0.318 55.139 54.840 -0.033 0.000 0.808 333 L CB 0.636 42.661 42.059 -0.056 0.000 1.126 333 L HN 0.543 nan 8.230 nan 0.000 0.460 334 I N 0.596 121.247 120.570 0.136 0.000 2.151 334 I HA -0.307 3.524 4.170 -0.565 0.000 0.243 334 I C 1.437 177.611 176.117 0.094 0.000 1.080 334 I CA 1.350 62.771 61.300 0.201 0.000 1.339 334 I CB -0.103 37.983 38.000 0.143 0.000 1.039 334 I HN 0.644 nan 8.210 nan 0.000 0.409 335 D N 0.383 120.779 120.400 -0.006 0.000 2.264 335 D HA -0.124 4.177 4.640 -0.565 0.000 0.208 335 D C 2.099 178.346 176.300 -0.088 0.000 0.966 335 D CA 0.889 54.850 54.000 -0.066 0.000 0.864 335 D CB -0.055 40.704 40.800 -0.069 0.000 0.933 335 D HN 0.463 nan 8.370 nan 0.000 0.499 336 E N -0.655 119.467 120.200 -0.130 0.000 2.076 336 E HA -0.098 3.913 4.350 -0.565 0.000 0.190 336 E C 2.024 178.487 176.600 -0.228 0.000 0.979 336 E CA 0.457 56.717 56.400 -0.234 0.000 0.807 336 E CB -0.108 29.364 29.700 -0.380 0.000 0.761 336 E HN 0.389 nan 8.360 nan 0.000 0.454 337 W N 1.815 123.063 121.300 -0.088 0.000 2.363 337 W HA -0.124 4.190 4.660 -0.578 0.000 0.296 337 W C 2.484 179.004 176.519 0.002 0.000 1.212 337 W CA 0.526 57.822 57.345 -0.081 0.000 1.260 337 W CB 0.074 29.564 29.460 0.050 0.000 1.131 337 W HN -0.004 nan 8.180 nan 0.000 0.530 338 K N 0.239 120.713 120.400 0.124 0.000 2.057 338 K HA -0.211 3.770 4.320 -0.565 0.000 0.207 338 K C 2.318 178.959 176.600 0.067 0.000 1.049 338 K CA 1.711 57.873 56.287 -0.209 0.000 0.931 338 K CB -0.477 31.668 32.500 -0.592 0.000 0.714 338 K HN 0.020 nan 8.250 nan 0.000 0.440 339 S N 0.669 116.383 115.700 0.024 0.000 2.368 339 S HA -0.070 4.062 4.470 -0.565 0.000 0.224 339 S C 2.011 176.680 174.600 0.115 0.000 1.029 339 S CA 0.870 59.100 58.200 0.050 0.000 0.988 339 S CB -0.217 62.969 63.200 -0.022 0.000 0.838 339 S HN 0.334 nan 8.310 nan 0.000 0.462 340 L N 0.876 122.141 121.223 0.071 0.000 2.046 340 L HA -0.101 3.900 4.340 -0.565 0.000 0.208 340 L C 2.814 179.896 176.870 0.353 0.000 1.077 340 L CA 1.658 56.566 54.840 0.113 0.000 0.747 340 L CB -1.088 40.856 42.059 -0.192 0.000 0.896 340 L HN 0.340 nan 8.230 nan 0.000 0.432 341 T N -1.446 113.389 114.554 0.468 0.000 2.708 341 T HA -0.254 3.757 4.350 -0.565 0.000 0.266 341 T C 1.714 176.602 174.700 0.314 0.000 1.037 341 T CA 1.422 63.849 62.100 0.544 0.000 1.146 341 T CB -0.429 68.897 68.868 0.762 0.000 0.865 341 T HN 0.268 nan 8.240 nan 0.000 0.435 342 Y N 2.505 122.826 120.300 0.036 0.000 2.114 342 Y HA -0.232 3.981 4.550 -0.563 0.000 0.282 342 Y C 2.054 177.849 175.900 -0.175 0.000 1.165 342 Y CA 1.578 59.422 58.100 -0.427 0.000 1.148 342 Y CB -0.550 37.560 38.460 -0.583 0.000 0.972 342 Y HN 0.158 nan 8.280 nan 0.000 0.504 343 D N -0.061 120.319 120.400 -0.033 0.000 2.123 343 D HA -0.173 4.128 4.640 -0.565 0.000 0.196 343 D C 2.035 178.310 176.300 -0.041 0.000 0.992 343 D CA 1.570 55.540 54.000 -0.050 0.000 0.833 343 D CB -0.204 40.631 40.800 0.058 0.000 0.954 343 D HN 0.459 nan 8.370 nan 0.000 0.455 344 E N 0.353 120.578 120.200 0.042 0.000 2.106 344 E HA -0.077 3.934 4.350 -0.565 0.000 0.192 344 E C 2.443 179.060 176.600 0.027 0.000 0.984 344 E CA 0.198 56.631 56.400 0.055 0.000 0.806 344 E CB -0.216 29.521 29.700 0.062 0.000 0.750 344 E HN 0.176 nan 8.360 nan 0.000 0.458 345 V N 1.255 121.137 119.914 -0.052 0.000 2.295 345 V HA -0.239 3.542 4.120 -0.565 0.000 0.246 345 V C 2.310 178.371 176.094 -0.055 0.000 1.049 345 V CA 1.320 63.580 62.300 -0.067 0.000 1.024 345 V CB -0.346 31.393 31.823 -0.139 0.000 0.648 345 V HN 0.142 nan 8.190 nan 0.000 0.447 346 I N 0.986 121.428 120.570 -0.213 0.000 2.353 346 I HA -0.145 3.686 4.170 -0.565 0.000 0.248 346 I C 2.505 178.602 176.117 -0.034 0.000 1.119 346 I CA 1.834 63.027 61.300 -0.177 0.000 1.417 346 I CB -0.542 37.248 38.000 -0.350 0.000 1.078 346 I HN 0.443 nan 8.210 nan 0.000 0.421 347 S N -0.424 115.275 115.700 -0.003 0.000 2.562 347 S HA -0.024 4.107 4.470 -0.565 0.000 0.221 347 S C 0.923 175.569 174.600 0.078 0.000 0.975 347 S CA -0.380 57.839 58.200 0.031 0.000 0.918 347 S CB -0.936 62.282 63.200 0.031 0.000 0.772 347 S HN 0.209 nan 8.310 nan 0.000 0.531 348 F N 3.148 123.090 119.950 -0.013 0.000 2.602 348 F HA 0.365 4.543 4.527 -0.581 0.000 0.385 348 F C -0.347 175.463 175.800 0.017 0.000 1.063 348 F CA -0.436 57.570 58.000 0.010 0.000 1.233 348 F CB 0.543 39.556 39.000 0.021 0.000 1.067 348 F HN -0.081 nan 8.300 nan 0.000 0.564 349 V N 8.900 128.328 119.914 -0.810 0.000 2.357 349 V HA 0.315 4.096 4.120 -0.565 0.000 0.284 349 V C -1.796 173.638 176.094 -1.099 0.000 1.018 349 V CA -1.679 60.206 62.300 -0.693 0.000 0.841 349 V CB 1.086 32.710 31.823 -0.331 0.000 0.991 349 V HN 0.695 nan 8.190 nan 0.000 0.437 350 P HA 0.237 nan 4.420 nan 0.000 0.270 350 P C -2.466 174.712 177.300 -0.204 0.000 1.227 350 P CA -0.733 62.142 63.100 -0.374 0.000 0.788 350 P CB -0.227 31.456 31.700 -0.029 0.000 0.926 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 351 P CB 0.000 31.715 31.700 0.025 0.000 0.726