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 2b5e_1_A DATA FIRST_RESID 22 DATA SEQUENCE MQQEAVAPED SAVVKLATDS FNEYIQSHDL VLAEFFAPWC GHCKNMAPEY DATA SEQUENCE VKAAETLVEK NITLAQIDcT ENQDLcMEHN IPGFPSLKIF KNSDVNNSID DATA SEQUENCE YEGPRTAEAI VQFMIKQSQP AVAVVADLPA YLANETFVTP VIVQSGKIDA DATA SEQUENCE DFNATFYSMA NKHFNDYDFV SAENADDDFK LSIYLPSAMD EPVVYNGKKA DATA SEQUENCE DIADADVFEK WLQVEALPYF GEIDGSVFAQ YVESGLPLGY LFYNDEEELE DATA SEQUENCE EYKPLFTELA KKNRGLMNFV SIDARKFGRH AGNLNMKEQF PLFAIHDMTE DATA SEQUENCE DLKYGLPQLS EEAFDELSDK IVLESKAIES LVKDFLKGDA SPIVKSQEIF DATA SEQUENCE ENQDSSVFQL VGKNHDEIVN DPKKDVLVLY YAPWCGHCKR LAPTYQELAD DATA SEQUENCE TYANATSDVL IAKLDHTEND VRGVVIEGYP TIVLYPGGKK SESVVYQGSR DATA SEQUENCE SLDSLFDFIK ENGHFDVDGK ALYEEAQEKA AEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.299 176.300 -0.001 0.000 1.140 22 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 22 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 23 Q N 0.763 120.564 119.800 0.001 0.000 2.417 23 Q HA 0.335 4.674 4.340 -0.002 0.000 0.241 23 Q C -0.447 175.552 176.000 -0.002 0.000 1.008 23 Q CA -0.238 55.565 55.803 0.001 0.000 0.901 23 Q CB 0.360 29.101 28.738 0.005 0.000 1.259 23 Q HN 0.553 nan 8.270 nan 0.000 0.489 24 Q N 1.164 120.962 119.800 -0.004 0.000 2.313 24 Q HA 0.068 4.407 4.340 -0.002 0.000 0.266 24 Q C -0.830 175.160 176.000 -0.017 0.000 0.989 24 Q CA 0.614 56.409 55.803 -0.012 0.000 0.890 24 Q CB 0.596 29.327 28.738 -0.012 0.000 1.200 24 Q HN 0.377 nan 8.270 nan 0.000 0.396 25 E N 1.818 122.000 120.200 -0.030 0.000 2.232 25 E HA 0.485 4.834 4.350 -0.002 0.000 0.265 25 E C -0.050 176.494 176.600 -0.095 0.000 1.001 25 E CA -0.159 56.216 56.400 -0.041 0.000 0.870 25 E CB 1.337 31.018 29.700 -0.032 0.000 1.175 25 E HN 0.806 nan 8.360 nan 0.000 0.407 26 A N 1.706 124.451 122.820 -0.126 0.000 1.897 26 A HA -0.031 4.288 4.320 -0.002 0.000 0.215 26 A C 1.088 178.333 177.584 -0.564 0.000 1.181 26 A CA 0.389 52.253 52.037 -0.288 0.000 0.620 26 A CB -0.014 18.862 19.000 -0.207 0.000 0.821 26 A HN 0.355 nan 8.150 nan 0.000 0.443 27 V N 0.991 120.647 119.914 -0.431 0.000 2.585 27 V HA 0.431 4.550 4.120 -0.002 0.000 0.296 27 V C 0.744 176.700 176.094 -0.229 0.000 1.035 27 V CA -0.333 61.729 62.300 -0.396 0.000 1.084 27 V CB 0.387 32.171 31.823 -0.065 0.000 0.953 27 V HN 0.635 nan 8.190 nan 0.000 0.483 28 A N 9.192 131.887 122.820 -0.208 0.000 2.386 28 A HA 0.642 4.961 4.320 -0.002 0.000 0.248 28 A C -2.175 175.370 177.584 -0.066 0.000 1.082 28 A CA -1.245 50.731 52.037 -0.101 0.000 0.789 28 A CB -0.153 18.820 19.000 -0.046 0.000 1.025 28 A HN 0.815 nan 8.150 nan 0.000 0.490 29 P HA 0.099 nan 4.420 nan 0.000 0.268 29 P C 0.027 177.308 177.300 -0.031 0.000 1.204 29 P CA 0.123 63.203 63.100 -0.033 0.000 0.768 29 P CB 0.571 32.255 31.700 -0.027 0.000 0.842 30 E N 1.393 121.578 120.200 -0.025 0.000 2.427 30 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 30 E C 0.649 177.235 176.600 -0.024 0.000 1.028 30 E CA 0.804 57.189 56.400 -0.024 0.000 0.864 30 E CB -0.567 29.122 29.700 -0.017 0.000 0.813 30 E HN 0.367 nan 8.360 nan 0.000 0.514 31 D N 0.796 121.183 120.400 -0.021 0.000 2.325 31 D HA -0.026 4.613 4.640 -0.002 0.000 0.225 31 D C 0.372 176.657 176.300 -0.024 0.000 1.096 31 D CA 0.079 54.067 54.000 -0.020 0.000 0.844 31 D CB -0.154 40.637 40.800 -0.016 0.000 0.925 31 D HN 0.191 nan 8.370 nan 0.000 0.513 32 S N -0.850 114.833 115.700 -0.029 0.000 2.646 32 S HA 0.587 5.056 4.470 -0.002 0.000 0.273 32 S C 1.611 176.186 174.600 -0.041 0.000 1.168 32 S CA -0.220 57.959 58.200 -0.035 0.000 1.013 32 S CB 1.153 64.330 63.200 -0.038 0.000 1.098 32 S HN 0.096 nan 8.310 nan 0.000 0.544 33 A N 0.060 122.850 122.820 -0.051 0.000 2.015 33 A HA 0.236 4.555 4.320 -0.002 0.000 0.219 33 A C 1.002 178.542 177.584 -0.075 0.000 1.163 33 A CA 0.572 52.574 52.037 -0.059 0.000 0.646 33 A CB -1.117 17.842 19.000 -0.069 0.000 0.806 33 A HN 0.684 nan 8.150 nan 0.000 0.448 34 V N 0.538 120.404 119.914 -0.079 0.000 2.788 34 V HA 0.115 4.234 4.120 -0.002 0.000 0.307 34 V C 0.171 176.217 176.094 -0.080 0.000 1.069 34 V CA 0.204 62.462 62.300 -0.070 0.000 1.173 34 V CB 1.045 32.862 31.823 -0.010 0.000 0.925 34 V HN 0.168 nan 8.190 nan 0.000 0.492 35 V N 4.941 124.785 119.914 -0.116 0.000 2.459 35 V HA 0.355 4.474 4.120 -0.002 0.000 0.295 35 V C 0.141 176.126 176.094 -0.183 0.000 1.029 35 V CA -0.906 61.275 62.300 -0.199 0.000 0.874 35 V CB 1.626 33.215 31.823 -0.390 0.000 0.985 35 V HN 0.863 nan 8.190 nan 0.000 0.438 36 K N 5.089 125.399 120.400 -0.149 0.000 2.234 36 K HA 0.623 4.942 4.320 -0.002 0.000 0.282 36 K C -1.325 175.186 176.600 -0.149 0.000 1.039 36 K CA -0.360 55.866 56.287 -0.101 0.000 0.928 36 K CB 0.641 33.108 32.500 -0.054 0.000 1.039 36 K HN 0.591 nan 8.250 nan 0.000 0.470 37 L N 3.072 124.225 121.223 -0.117 0.000 2.381 37 L HA 0.703 5.042 4.340 -0.002 0.000 0.268 37 L C -0.622 176.234 176.870 -0.023 0.000 0.997 37 L CA -0.834 53.952 54.840 -0.089 0.000 0.818 37 L CB 2.081 44.089 42.059 -0.086 0.000 1.310 37 L HN 0.855 nan 8.230 nan 0.000 0.416 38 A N 1.131 123.964 122.820 0.022 0.000 2.524 38 A HA 0.605 4.924 4.320 -0.002 0.000 0.286 38 A C 0.634 178.255 177.584 0.062 0.000 1.203 38 A CA -0.238 51.809 52.037 0.016 0.000 0.736 38 A CB 1.287 20.287 19.000 0.000 0.000 1.322 38 A HN 0.671 nan 8.150 nan 0.000 0.424 39 T N 0.867 115.443 114.554 0.037 0.000 2.684 39 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 39 T C 1.291 176.042 174.700 0.085 0.000 1.036 39 T CA 2.320 64.451 62.100 0.051 0.000 1.148 39 T CB -0.359 68.526 68.868 0.029 0.000 0.863 39 T HN 0.846 nan 8.240 nan 0.000 0.436 40 D N 0.825 121.264 120.400 0.066 0.000 2.355 40 D HA 0.015 4.654 4.640 -0.002 0.000 0.218 40 D C 1.844 178.194 176.300 0.082 0.000 1.004 40 D CA 0.843 54.883 54.000 0.067 0.000 0.880 40 D CB -0.302 40.524 40.800 0.044 0.000 0.911 40 D HN 0.522 nan 8.370 nan 0.000 0.528 41 S N -1.565 114.193 115.700 0.098 0.000 2.520 41 S HA 0.108 4.577 4.470 -0.002 0.000 0.219 41 S C 1.580 176.261 174.600 0.136 0.000 1.028 41 S CA -0.609 57.649 58.200 0.096 0.000 0.921 41 S CB -0.799 62.433 63.200 0.053 0.000 0.844 41 S HN 0.125 nan 8.310 nan 0.000 0.495 42 F N 3.965 123.920 119.950 0.007 0.000 2.046 42 F HA -0.097 4.429 4.527 -0.002 0.000 0.297 42 F C 1.933 177.745 175.800 0.019 0.000 1.123 42 F CA 2.050 60.042 58.000 -0.013 0.000 1.199 42 F CB -0.593 38.389 39.000 -0.030 0.000 0.972 42 F HN 0.159 nan 8.300 nan 0.000 0.474 43 N N 0.648 119.467 118.700 0.197 0.000 2.084 43 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 43 N C 1.747 177.247 175.510 -0.016 0.000 1.030 43 N CA 1.855 54.955 53.050 0.085 0.000 0.849 43 N CB -0.624 37.959 38.487 0.159 0.000 1.012 43 N HN 0.459 nan 8.380 nan 0.000 0.423 44 E N -0.656 119.564 120.200 0.033 0.000 2.118 44 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 44 E C 1.576 178.184 176.600 0.014 0.000 0.992 44 E CA 0.981 57.396 56.400 0.024 0.000 0.804 44 E CB -0.225 29.506 29.700 0.051 0.000 0.741 44 E HN 0.458 nan 8.360 nan 0.000 0.458 45 Y N 1.038 121.284 120.300 -0.090 0.000 2.220 45 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 45 Y C 2.105 177.965 175.900 -0.068 0.000 1.129 45 Y CA 1.097 59.152 58.100 -0.075 0.000 1.161 45 Y CB 0.088 38.411 38.460 -0.228 0.000 0.997 45 Y HN -0.031 nan 8.280 nan 0.000 0.522 46 I N 0.940 121.379 120.570 -0.218 0.000 2.226 46 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 46 I C 2.182 178.220 176.117 -0.132 0.000 1.100 46 I CA 1.830 62.971 61.300 -0.265 0.000 1.374 46 I CB -1.441 36.235 38.000 -0.540 0.000 1.057 46 I HN 0.496 nan 8.210 nan 0.000 0.413 47 Q N 0.495 120.227 119.800 -0.113 0.000 2.365 47 Q HA 0.016 4.355 4.340 -0.002 0.000 0.203 47 Q C 1.202 177.134 176.000 -0.112 0.000 0.929 47 Q CA 0.798 56.555 55.803 -0.076 0.000 0.948 47 Q CB -0.073 28.642 28.738 -0.038 0.000 1.043 47 Q HN 0.489 nan 8.270 nan 0.000 0.505 48 S N -1.200 114.395 115.700 -0.174 0.000 2.559 48 S HA 0.191 4.660 4.470 -0.002 0.000 0.226 48 S C -0.534 173.691 174.600 -0.625 0.000 1.000 48 S CA -0.594 57.401 58.200 -0.341 0.000 0.948 48 S CB 0.014 62.988 63.200 -0.376 0.000 0.870 48 S HN 0.419 nan 8.310 nan 0.000 0.497 49 H N 0.422 119.308 119.070 -0.305 0.000 2.782 49 H HA 0.460 5.015 4.556 -0.001 0.000 0.347 49 H C -0.182 175.063 175.328 -0.138 0.000 1.038 49 H CA -0.650 55.239 56.048 -0.265 0.000 1.255 49 H CB 1.533 31.038 29.762 -0.429 0.000 1.623 49 H HN 0.009 nan 8.280 nan 0.000 0.525 50 D N 1.903 122.303 120.400 0.001 0.000 2.323 50 D HA -0.020 4.619 4.640 -0.002 0.000 0.209 50 D C -0.485 175.835 176.300 0.032 0.000 0.973 50 D CA 0.633 54.636 54.000 0.004 0.000 0.874 50 D CB 0.584 41.374 40.800 -0.017 0.000 0.930 50 D HN 0.158 nan 8.370 nan 0.000 0.521 51 L N 1.044 122.300 121.223 0.054 0.000 2.555 51 L HA 0.302 4.641 4.340 -0.002 0.000 0.264 51 L C -1.569 175.356 176.870 0.092 0.000 0.972 51 L CA -0.548 54.329 54.840 0.062 0.000 0.876 51 L CB 1.869 43.946 42.059 0.030 0.000 1.216 51 L HN -0.346 nan 8.230 nan 0.000 0.415 52 V N 5.138 125.136 119.914 0.140 0.000 2.577 52 V HA 0.506 4.625 4.120 -0.002 0.000 0.303 52 V C -0.773 175.454 176.094 0.222 0.000 1.042 52 V CA -0.679 61.720 62.300 0.165 0.000 0.872 52 V CB 1.983 33.905 31.823 0.165 0.000 0.998 52 V HN 0.588 nan 8.190 nan 0.000 0.423 53 L N 4.815 126.141 121.223 0.172 0.000 2.272 53 L HA 0.895 5.234 4.340 -0.002 0.000 0.289 53 L C 0.195 177.218 176.870 0.255 0.000 1.032 53 L CA -0.208 54.760 54.840 0.214 0.000 0.810 53 L CB 0.965 43.109 42.059 0.142 0.000 1.205 53 L HN 0.802 nan 8.230 nan 0.000 0.422 54 A N 4.777 127.786 122.820 0.315 0.000 2.318 54 A HA 0.534 4.853 4.320 -0.002 0.000 0.317 54 A C -0.507 177.148 177.584 0.119 0.000 1.159 54 A CA -0.591 51.559 52.037 0.187 0.000 0.799 54 A CB 0.580 19.717 19.000 0.228 0.000 1.194 54 A HN 0.735 nan 8.150 nan 0.000 0.479 55 E N 2.949 123.127 120.200 -0.037 0.000 2.081 55 E HA 0.415 4.764 4.350 -0.002 0.000 0.276 55 E C -1.550 174.998 176.600 -0.086 0.000 0.950 55 E CA -0.340 56.003 56.400 -0.096 0.000 0.776 55 E CB 0.402 29.806 29.700 -0.494 0.000 1.094 55 E HN 0.488 nan 8.360 nan 0.000 0.402 56 F N 6.225 126.261 119.950 0.142 0.000 2.413 56 F HA 0.287 4.813 4.527 -0.003 0.000 0.359 56 F C 0.057 175.962 175.800 0.175 0.000 1.122 56 F CA -0.526 57.558 58.000 0.139 0.000 1.160 56 F CB 0.201 39.302 39.000 0.169 0.000 1.146 56 F HN 0.330 nan 8.300 nan 0.000 0.514 57 F N 1.307 121.177 119.950 -0.133 0.000 2.650 57 F HA 0.965 5.491 4.527 -0.002 0.000 0.320 57 F C -1.278 173.934 175.800 -0.980 0.000 1.091 57 F CA -1.635 56.103 58.000 -0.437 0.000 0.962 57 F CB 1.288 40.097 39.000 -0.319 0.000 1.363 57 F HN 0.419 nan 8.300 nan 0.000 0.482 58 A N 1.710 123.755 122.820 -1.293 0.000 2.386 58 A HA 0.745 5.064 4.320 -0.002 0.000 0.311 58 A C -2.558 174.551 177.584 -0.791 0.000 1.068 58 A CA -1.938 49.232 52.037 -1.445 0.000 0.743 58 A CB 1.408 19.051 19.000 -2.262 0.000 1.258 58 A HN 0.567 nan 8.150 nan 0.000 0.429 59 P HA -0.092 nan 4.420 nan 0.000 0.223 59 P C 1.133 178.402 177.300 -0.052 0.000 1.151 59 P CA 0.980 64.031 63.100 -0.082 0.000 0.787 59 P CB -0.053 31.656 31.700 0.015 0.000 0.788 60 W N -2.026 119.280 121.300 0.010 0.000 3.077 60 W HA 0.193 4.853 4.660 -0.001 0.000 0.245 60 W C -0.299 176.246 176.519 0.044 0.000 1.316 60 W CA -0.587 56.773 57.345 0.023 0.000 1.537 60 W CB -1.288 28.183 29.460 0.019 0.000 1.131 60 W HN -0.095 nan 8.180 nan 0.000 0.695 61 C N 3.488 122.799 119.300 0.018 0.000 2.281 61 C HA 0.524 4.983 4.460 -0.002 0.000 0.336 61 C C 2.197 177.229 174.990 0.070 0.000 1.217 61 C CA 0.447 59.516 59.018 0.085 0.000 1.730 61 C CB -0.023 27.649 27.740 -0.114 0.000 2.338 61 C HN 0.504 nan 8.230 nan 0.000 0.521 62 G N 2.514 111.350 108.800 0.061 0.000 2.422 62 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 62 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 62 G C 1.203 176.064 174.900 -0.065 0.000 1.146 62 G CA 0.984 46.061 45.100 -0.037 0.000 0.769 62 G HN 0.950 nan 8.290 nan 0.000 0.547 63 H N -1.235 117.877 119.070 0.070 0.000 2.428 63 H HA 0.001 4.556 4.556 -0.002 0.000 0.296 63 H C 2.567 177.907 175.328 0.020 0.000 1.062 63 H CA 0.844 56.921 56.048 0.049 0.000 1.350 63 H CB 0.039 29.840 29.762 0.065 0.000 1.403 63 H HN 0.370 nan 8.280 nan 0.000 0.533 64 C N 0.687 120.054 119.300 0.112 0.000 2.440 64 C HA -0.086 4.373 4.460 -0.002 0.000 0.278 64 C C 2.405 177.362 174.990 -0.056 0.000 1.295 64 C CA 0.902 59.923 59.018 0.006 0.000 1.738 64 C CB -0.368 27.367 27.740 -0.008 0.000 1.987 64 C HN 0.559 nan 8.230 nan 0.000 0.492 65 K N 0.845 121.229 120.400 -0.026 0.000 2.025 65 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 65 K C 1.739 178.330 176.600 -0.015 0.000 1.049 65 K CA 1.384 57.649 56.287 -0.036 0.000 0.933 65 K CB -0.309 32.182 32.500 -0.016 0.000 0.714 65 K HN 0.382 nan 8.250 nan 0.000 0.438 66 N N 1.383 120.095 118.700 0.019 0.000 2.132 66 N HA -0.203 4.536 4.740 -0.002 0.000 0.191 66 N C 1.777 177.309 175.510 0.037 0.000 1.015 66 N CA 1.845 54.920 53.050 0.042 0.000 0.864 66 N CB -0.202 38.341 38.487 0.093 0.000 1.006 66 N HN 0.422 nan 8.380 nan 0.000 0.430 67 M N -2.160 117.457 119.600 0.029 0.000 2.510 67 M HA 0.386 4.865 4.480 -0.002 0.000 0.256 67 M C 1.906 178.217 176.300 0.018 0.000 1.132 67 M CA 0.572 55.891 55.300 0.031 0.000 1.105 67 M CB 0.133 32.752 32.600 0.031 0.000 1.375 67 M HN -0.039 nan 8.290 nan 0.000 0.477 68 A N 2.150 124.949 122.820 -0.035 0.000 1.903 68 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 68 A C -0.123 177.473 177.584 0.021 0.000 1.191 68 A CA 1.880 53.893 52.037 -0.041 0.000 0.638 68 A CB -2.067 16.869 19.000 -0.107 0.000 0.823 68 A HN 0.463 nan 8.150 nan 0.000 0.451 69 P HA -0.153 nan 4.420 nan 0.000 0.215 69 P C 1.158 178.474 177.300 0.026 0.000 1.153 69 P CA 1.299 64.406 63.100 0.012 0.000 0.853 69 P CB -0.103 31.601 31.700 0.007 0.000 0.788 70 E N -1.807 118.420 120.200 0.045 0.000 2.204 70 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 70 E C 1.956 178.595 176.600 0.065 0.000 0.989 70 E CA 0.928 57.357 56.400 0.049 0.000 0.824 70 E CB -0.722 29.015 29.700 0.062 0.000 0.756 70 E HN 0.367 nan 8.360 nan 0.000 0.477 71 Y N 1.336 121.607 120.300 -0.048 0.000 2.184 71 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 71 Y C 2.322 178.184 175.900 -0.064 0.000 1.129 71 Y CA 0.825 58.887 58.100 -0.063 0.000 1.144 71 Y CB -0.234 38.173 38.460 -0.088 0.000 0.995 71 Y HN -0.217 nan 8.280 nan 0.000 0.513 72 V N 0.723 120.643 119.914 0.010 0.000 2.295 72 V HA -0.320 3.799 4.120 -0.002 0.000 0.246 72 V C 2.380 178.423 176.094 -0.084 0.000 1.049 72 V CA 2.357 64.624 62.300 -0.056 0.000 1.024 72 V CB -0.687 31.125 31.823 -0.019 0.000 0.648 72 V HN 0.352 nan 8.190 nan 0.000 0.447 73 K N 0.521 120.889 120.400 -0.053 0.000 2.057 73 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 73 K C 2.120 178.675 176.600 -0.075 0.000 1.049 73 K CA 1.680 57.938 56.287 -0.049 0.000 0.931 73 K CB -0.373 32.113 32.500 -0.024 0.000 0.714 73 K HN 0.395 nan 8.250 nan 0.000 0.440 74 A N 1.086 123.844 122.820 -0.104 0.000 1.902 74 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 74 A C 2.389 179.863 177.584 -0.184 0.000 1.181 74 A CA 1.759 53.713 52.037 -0.138 0.000 0.623 74 A CB -0.919 17.983 19.000 -0.163 0.000 0.818 74 A HN 0.507 nan 8.150 nan 0.000 0.443 75 A N -0.406 122.255 122.820 -0.265 0.000 1.940 75 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 75 A C 1.952 179.454 177.584 -0.137 0.000 1.176 75 A CA 2.188 54.079 52.037 -0.244 0.000 0.631 75 A CB -0.458 18.370 19.000 -0.287 0.000 0.814 75 A HN 0.556 nan 8.150 nan 0.000 0.446 76 E N -0.307 119.829 120.200 -0.107 0.000 2.031 76 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 76 E C 1.936 178.502 176.600 -0.058 0.000 0.994 76 E CA 1.930 58.288 56.400 -0.069 0.000 0.800 76 E CB -0.584 29.084 29.700 -0.053 0.000 0.752 76 E HN 0.473 nan 8.360 nan 0.000 0.447 77 T N 0.285 114.803 114.554 -0.060 0.000 2.996 77 T HA -0.107 4.242 4.350 -0.002 0.000 0.271 77 T C 0.872 175.547 174.700 -0.042 0.000 1.126 77 T CA 0.785 62.859 62.100 -0.045 0.000 1.103 77 T CB -0.064 68.779 68.868 -0.042 0.000 0.870 77 T HN 0.018 nan 8.240 nan 0.000 0.528 78 L N -0.033 121.157 121.223 -0.054 0.000 2.966 78 L HA 0.392 4.732 4.340 -0.002 0.000 0.262 78 L C 1.811 178.659 176.870 -0.037 0.000 1.165 78 L CA 0.389 55.200 54.840 -0.049 0.000 0.978 78 L CB 0.196 42.210 42.059 -0.075 0.000 1.337 78 L HN 0.011 nan 8.230 nan 0.000 0.563 79 V N -0.532 119.361 119.914 -0.035 0.000 2.307 79 V HA -0.263 3.857 4.120 -0.002 0.000 0.245 79 V C 2.322 178.410 176.094 -0.010 0.000 1.045 79 V CA 1.789 64.077 62.300 -0.020 0.000 1.024 79 V CB -0.336 31.475 31.823 -0.021 0.000 0.651 79 V HN 0.492 nan 8.190 nan 0.000 0.449 80 E N 0.269 120.462 120.200 -0.013 0.000 2.200 80 E HA -0.298 4.051 4.350 -0.002 0.000 0.211 80 E C 1.489 178.086 176.600 -0.005 0.000 1.048 80 E CA 1.599 57.994 56.400 -0.009 0.000 0.851 80 E CB 0.023 29.716 29.700 -0.012 0.000 0.747 80 E HN 0.481 nan 8.360 nan 0.000 0.462 81 K N 0.102 120.499 120.400 -0.005 0.000 2.397 81 K HA 0.085 4.404 4.320 -0.002 0.000 0.202 81 K C -0.044 176.559 176.600 0.005 0.000 1.022 81 K CA -0.016 56.270 56.287 -0.001 0.000 1.141 81 K CB 0.329 32.827 32.500 -0.003 0.000 0.857 81 K HN 0.179 nan 8.250 nan 0.000 0.514 82 N N 1.275 119.980 118.700 0.009 0.000 2.721 82 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 82 N C -0.611 174.917 175.510 0.030 0.000 1.072 82 N CA 0.863 53.926 53.050 0.021 0.000 0.710 82 N CB -1.354 37.142 38.487 0.015 0.000 0.993 82 N HN 0.363 nan 8.380 nan 0.000 0.547 83 I N 0.723 121.305 120.570 0.020 0.000 2.389 83 I HA 0.162 4.331 4.170 -0.002 0.000 0.288 83 I C 0.473 176.597 176.117 0.012 0.000 0.999 83 I CA -0.435 60.878 61.300 0.021 0.000 1.129 83 I CB 1.929 39.932 38.000 0.005 0.000 1.288 83 I HN -0.183 nan 8.210 nan 0.000 0.444 84 T N 6.865 121.439 114.554 0.035 0.000 2.856 84 T HA 0.487 4.836 4.350 -0.002 0.000 0.292 84 T C -0.300 174.394 174.700 -0.011 0.000 0.980 84 T CA -0.317 61.795 62.100 0.020 0.000 1.091 84 T CB 0.981 69.901 68.868 0.087 0.000 0.936 84 T HN 0.129 nan 8.240 nan 0.000 0.503 85 L N 3.050 124.223 121.223 -0.082 0.000 2.305 85 L HA 0.705 5.044 4.340 -0.002 0.000 0.284 85 L C 0.178 177.026 176.870 -0.036 0.000 1.013 85 L CA -0.253 54.519 54.840 -0.115 0.000 0.819 85 L CB 1.102 42.885 42.059 -0.461 0.000 1.227 85 L HN 0.821 nan 8.230 nan 0.000 0.417 86 A N 3.537 126.397 122.820 0.067 0.000 2.350 86 A HA 0.883 5.202 4.320 -0.002 0.000 0.318 86 A C -0.938 176.685 177.584 0.065 0.000 1.132 86 A CA -0.576 51.450 52.037 -0.017 0.000 0.811 86 A CB 1.426 20.333 19.000 -0.155 0.000 1.313 86 A HN 0.618 nan 8.150 nan 0.000 0.454 87 Q N 0.072 119.863 119.800 -0.016 0.000 2.337 87 Q HA 0.553 4.892 4.340 -0.002 0.000 0.270 87 Q C -1.795 174.197 176.000 -0.013 0.000 1.043 87 Q CA -0.503 55.301 55.803 0.003 0.000 0.794 87 Q CB 2.291 31.041 28.738 0.020 0.000 1.281 87 Q HN 0.591 nan 8.270 nan 0.000 0.446 88 I N 1.719 122.220 120.570 -0.116 0.000 2.389 88 I HA 0.129 4.298 4.170 -0.002 0.000 0.288 88 I C -0.417 175.493 176.117 -0.345 0.000 0.999 88 I CA -0.526 60.644 61.300 -0.217 0.000 1.129 88 I CB 1.460 39.198 38.000 -0.436 0.000 1.288 88 I HN 0.396 nan 8.210 nan 0.000 0.444 89 D N 5.247 125.342 120.400 -0.508 0.000 2.352 89 D HA 0.125 4.764 4.640 -0.002 0.000 0.245 89 D C 0.765 176.737 176.300 -0.547 0.000 1.224 89 D CA -0.097 53.298 54.000 -1.008 0.000 0.879 89 D CB 0.961 41.298 40.800 -0.770 0.000 1.057 89 D HN 0.606 nan 8.370 nan 0.000 0.491 90 c N 2.193 120.470 118.600 -0.540 0.000 2.432 90 c HA -0.117 4.453 4.570 -0.002 0.000 0.282 90 c C 2.507 176.503 174.090 -0.157 0.000 1.388 90 c CA 1.359 57.565 56.329 -0.205 0.000 1.777 90 c CB -1.282 41.207 42.510 -0.036 0.000 1.882 90 c HN 0.812 nan 8.230 nan 0.000 0.520 91 T N -1.264 113.131 114.554 -0.265 0.000 3.007 91 T HA -0.095 4.254 4.350 -0.002 0.000 0.270 91 T C 1.172 175.834 174.700 -0.064 0.000 1.107 91 T CA 1.402 63.445 62.100 -0.095 0.000 1.118 91 T CB -0.293 68.530 68.868 -0.076 0.000 0.889 91 T HN 0.701 nan 8.240 nan 0.000 0.506 92 E N 0.609 120.744 120.200 -0.107 0.000 2.539 92 E HA 0.172 4.521 4.350 -0.002 0.000 0.215 92 E C 0.087 176.658 176.600 -0.048 0.000 0.965 92 E CA -0.180 56.179 56.400 -0.067 0.000 1.019 92 E CB 0.479 30.128 29.700 -0.086 0.000 1.059 92 E HN 0.410 nan 8.360 nan 0.000 0.496 93 N N 1.355 120.025 118.700 -0.051 0.000 2.642 93 N HA 0.100 4.839 4.740 -0.002 0.000 0.308 93 N C 0.288 175.808 175.510 0.017 0.000 1.914 93 N CA 0.095 53.135 53.050 -0.018 0.000 0.893 93 N CB 1.166 39.636 38.487 -0.029 0.000 1.322 93 N HN 0.056 nan 8.380 nan 0.000 0.490 94 Q N 0.360 120.172 119.800 0.021 0.000 2.096 94 Q HA -0.142 4.197 4.340 -0.002 0.000 0.204 94 Q C 0.970 176.988 176.000 0.029 0.000 0.982 94 Q CA 1.568 57.394 55.803 0.039 0.000 0.850 94 Q CB 0.199 28.961 28.738 0.040 0.000 0.901 94 Q HN 0.269 nan 8.270 nan 0.000 0.422 95 D N -0.036 120.375 120.400 0.018 0.000 2.104 95 D HA -0.167 4.472 4.640 -0.002 0.000 0.194 95 D C 1.721 178.024 176.300 0.006 0.000 0.994 95 D CA 0.871 54.876 54.000 0.008 0.000 0.830 95 D CB -0.179 40.627 40.800 0.009 0.000 0.959 95 D HN 0.124 nan 8.370 nan 0.000 0.452 96 L N 0.501 121.738 121.223 0.023 0.000 2.056 96 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 96 L C 2.298 179.223 176.870 0.091 0.000 1.078 96 L CA 1.444 56.311 54.840 0.046 0.000 0.749 96 L CB -0.507 41.559 42.059 0.013 0.000 0.901 96 L HN 0.082 nan 8.230 nan 0.000 0.433 97 c N -0.949 117.700 118.600 0.081 0.000 2.422 97 c HA -0.133 4.436 4.570 -0.002 0.000 0.279 97 c C 2.733 176.806 174.090 -0.029 0.000 1.305 97 c CA 0.523 56.876 56.329 0.040 0.000 1.757 97 c CB -0.833 41.758 42.510 0.136 0.000 1.962 97 c HN 0.535 nan 8.230 nan 0.000 0.499 98 M N 0.609 120.198 119.600 -0.018 0.000 2.132 98 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 98 M C 2.162 178.406 176.300 -0.093 0.000 1.065 98 M CA 1.341 56.614 55.300 -0.045 0.000 1.122 98 M CB -1.557 31.026 32.600 -0.027 0.000 1.365 98 M HN 0.519 nan 8.290 nan 0.000 0.411 99 E N -0.436 119.687 120.200 -0.128 0.000 2.153 99 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 99 E C 1.323 177.657 176.600 -0.443 0.000 0.988 99 E CA 0.959 57.203 56.400 -0.260 0.000 0.811 99 E CB 0.094 29.622 29.700 -0.287 0.000 0.746 99 E HN 0.565 nan 8.360 nan 0.000 0.466 100 H N -0.037 118.957 119.070 -0.127 0.000 2.526 100 H HA 0.166 4.721 4.556 -0.003 0.000 0.274 100 H C -0.062 175.143 175.328 -0.204 0.000 0.999 100 H CA 0.273 56.221 56.048 -0.165 0.000 1.157 100 H CB -0.045 29.534 29.762 -0.306 0.000 1.407 100 H HN 0.271 nan 8.280 nan 0.000 0.568 101 N N 0.959 119.589 118.700 -0.117 0.000 2.756 101 N HA -0.146 4.593 4.740 -0.002 0.000 0.248 101 N C -0.713 174.720 175.510 -0.129 0.000 1.062 101 N CA -0.236 52.752 53.050 -0.103 0.000 0.696 101 N CB -0.704 37.735 38.487 -0.080 0.000 0.946 101 N HN 0.170 nan 8.380 nan 0.000 0.548 102 I N 1.282 121.754 120.570 -0.164 0.000 2.452 102 I HA 0.068 4.237 4.170 -0.002 0.000 0.287 102 I C -0.607 175.394 176.117 -0.194 0.000 1.079 102 I CA -1.338 59.841 61.300 -0.201 0.000 1.387 102 I CB 0.305 38.185 38.000 -0.201 0.000 1.404 102 I HN 0.125 nan 8.210 nan 0.000 0.522 103 P HA 0.227 nan 4.420 nan 0.000 0.245 103 P C 0.394 177.520 177.300 -0.291 0.000 1.203 103 P CA 0.358 63.345 63.100 -0.189 0.000 0.792 103 P CB 0.974 32.600 31.700 -0.123 0.000 0.997 104 G N -0.842 107.670 108.800 -0.480 0.000 2.316 104 G HA2 0.456 4.415 3.960 -0.002 0.000 0.296 104 G HA3 0.456 4.415 3.960 -0.002 0.000 0.296 104 G C -2.017 172.502 174.900 -0.634 0.000 1.399 104 G CA -0.880 43.853 45.100 -0.611 0.000 0.833 104 G HN -0.039 nan 8.290 nan 0.000 0.565 105 F N 0.695 120.674 119.950 0.047 0.000 2.551 105 F HA 0.655 5.180 4.527 -0.002 0.000 0.316 105 F C -1.890 173.940 175.800 0.051 0.000 1.089 105 F CA -2.040 55.971 58.000 0.019 0.000 0.915 105 F CB 2.770 41.710 39.000 -0.100 0.000 1.186 105 F HN 0.266 nan 8.300 nan 0.000 0.456 106 P HA 0.251 nan 4.420 nan 0.000 0.277 106 P C -1.068 176.362 177.300 0.217 0.000 1.240 106 P CA -0.493 62.763 63.100 0.259 0.000 0.798 106 P CB 1.485 33.258 31.700 0.123 0.000 0.979 107 S N 1.213 117.089 115.700 0.293 0.000 2.478 107 S HA 0.491 4.960 4.470 -0.002 0.000 0.312 107 S C -0.252 174.539 174.600 0.319 0.000 1.094 107 S CA -0.589 57.753 58.200 0.237 0.000 1.081 107 S CB 0.298 63.598 63.200 0.167 0.000 1.007 107 S HN 0.265 nan 8.310 nan 0.000 0.475 108 L N 3.865 125.233 121.223 0.241 0.000 2.298 108 L HA 0.539 4.878 4.340 -0.002 0.000 0.284 108 L C -0.142 176.883 176.870 0.258 0.000 1.013 108 L CA -0.423 54.578 54.840 0.269 0.000 0.824 108 L CB 1.183 43.403 42.059 0.267 0.000 1.221 108 L HN 0.388 nan 8.230 nan 0.000 0.418 109 K N 3.784 124.372 120.400 0.313 0.000 2.324 109 K HA 0.602 4.921 4.320 -0.002 0.000 0.253 109 K C -1.167 175.518 176.600 0.142 0.000 0.932 109 K CA -0.748 55.646 56.287 0.178 0.000 0.799 109 K CB 2.739 35.356 32.500 0.194 0.000 1.154 109 K HN 0.329 nan 8.250 nan 0.000 0.425 110 I N 3.479 124.050 120.570 0.003 0.000 2.321 110 I HA 0.254 4.423 4.170 -0.002 0.000 0.291 110 I C -0.766 175.235 176.117 -0.192 0.000 0.998 110 I CA -0.210 61.113 61.300 0.037 0.000 1.227 110 I CB 0.421 38.495 38.000 0.124 0.000 1.368 110 I HN 0.363 nan 8.210 nan 0.000 0.466 111 F N 6.062 126.081 119.950 0.114 0.000 2.405 111 F HA 0.509 5.036 4.527 -0.000 0.000 0.355 111 F C 0.513 176.332 175.800 0.033 0.000 1.121 111 F CA -0.563 57.487 58.000 0.085 0.000 1.112 111 F CB 0.754 39.812 39.000 0.096 0.000 1.126 111 F HN 0.272 nan 8.300 nan 0.000 0.481 112 K N 1.343 121.817 120.400 0.124 0.000 2.208 112 K HA 0.311 4.630 4.320 -0.002 0.000 0.247 112 K C 0.055 176.683 176.600 0.047 0.000 0.953 112 K CA -1.094 55.215 56.287 0.036 0.000 0.837 112 K CB 1.465 33.927 32.500 -0.063 0.000 1.131 112 K HN 0.544 nan 8.250 nan 0.000 0.431 113 N N 0.820 119.531 118.700 0.019 0.000 2.725 113 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 113 N C -1.203 174.322 175.510 0.025 0.000 1.103 113 N CA 1.194 54.250 53.050 0.011 0.000 0.707 113 N CB -1.284 37.203 38.487 0.000 0.000 1.043 113 N HN 0.707 nan 8.380 nan 0.000 0.553 114 S N -1.220 114.501 115.700 0.035 0.000 3.614 114 S HA -0.226 4.243 4.470 -0.002 0.000 0.360 114 S C -0.550 174.074 174.600 0.040 0.000 1.023 114 S CA 1.084 59.293 58.200 0.015 0.000 1.114 114 S CB -0.974 62.209 63.200 -0.029 0.000 0.907 114 S HN 0.755 nan 8.310 nan 0.000 0.470 115 D N 0.252 120.713 120.400 0.102 0.000 2.686 115 D HA 0.423 5.062 4.640 -0.002 0.000 0.249 115 D C 0.739 177.198 176.300 0.265 0.000 1.260 115 D CA -0.285 53.794 54.000 0.133 0.000 0.910 115 D CB 1.702 42.562 40.800 0.101 0.000 1.323 115 D HN 0.192 nan 8.370 nan 0.000 0.561 116 V N 1.899 121.974 119.914 0.268 0.000 3.380 116 V HA 0.128 4.247 4.120 -0.002 0.000 0.268 116 V C 0.915 177.352 176.094 0.573 0.000 1.168 116 V CA 0.669 63.244 62.300 0.458 0.000 1.156 116 V CB -0.355 31.696 31.823 0.380 0.000 0.785 116 V HN 0.398 nan 8.190 nan 0.000 0.487 117 N N 2.158 121.060 118.700 0.336 0.000 2.388 117 N HA 0.033 4.772 4.740 -0.002 0.000 0.176 117 N C 0.352 175.960 175.510 0.163 0.000 1.062 117 N CA 0.688 53.876 53.050 0.230 0.000 0.895 117 N CB -0.078 38.486 38.487 0.129 0.000 1.018 117 N HN 0.816 nan 8.380 nan 0.000 0.456 118 N N 1.104 119.895 118.700 0.152 0.000 2.500 118 N HA 0.094 4.833 4.740 -0.002 0.000 0.236 118 N C -0.716 174.787 175.510 -0.012 0.000 1.022 118 N CA -0.349 52.731 53.050 0.051 0.000 0.935 118 N CB 0.779 39.273 38.487 0.011 0.000 1.147 118 N HN -0.110 nan 8.380 nan 0.000 0.512 119 S N 1.819 117.428 115.700 -0.152 0.000 2.600 119 S HA 0.849 5.318 4.470 -0.002 0.000 0.300 119 S C 0.110 174.576 174.600 -0.224 0.000 1.087 119 S CA -0.955 56.994 58.200 -0.419 0.000 0.965 119 S CB 1.131 63.794 63.200 -0.895 0.000 1.089 119 S HN 0.621 nan 8.310 nan 0.000 0.496 120 I N -1.737 118.719 120.570 -0.190 0.000 3.042 120 I HA 0.640 4.809 4.170 -0.002 0.000 0.310 120 I C -1.427 174.679 176.117 -0.018 0.000 1.117 120 I CA -1.049 60.210 61.300 -0.069 0.000 1.003 120 I CB 1.873 39.870 38.000 -0.006 0.000 1.228 120 I HN 0.387 nan 8.210 nan 0.000 0.443 121 D N 2.315 122.725 120.400 0.017 0.000 2.256 121 D HA 0.168 4.807 4.640 -0.002 0.000 0.250 121 D C -1.257 175.086 176.300 0.072 0.000 1.093 121 D CA 0.199 54.220 54.000 0.036 0.000 0.882 121 D CB 1.640 42.435 40.800 -0.008 0.000 1.185 121 D HN 0.496 nan 8.370 nan 0.000 0.437 122 Y N 1.368 121.618 120.300 -0.082 0.000 2.365 122 Y HA 0.151 4.700 4.550 -0.002 0.000 0.340 122 Y C 0.754 176.531 175.900 -0.205 0.000 1.016 122 Y CA -0.120 57.806 58.100 -0.289 0.000 1.196 122 Y CB 1.080 39.361 38.460 -0.299 0.000 1.167 122 Y HN 0.305 nan 8.280 nan 0.000 0.509 123 E N 2.765 122.491 120.200 -0.789 0.000 2.562 123 E HA 0.266 4.615 4.350 -0.002 0.000 0.214 123 E C 0.767 176.917 176.600 -0.752 0.000 0.979 123 E CA 0.161 56.211 56.400 -0.584 0.000 1.002 123 E CB 0.391 29.916 29.700 -0.292 0.000 1.048 123 E HN 0.885 nan 8.360 nan 0.000 0.488 124 G N 1.006 108.960 108.800 -1.410 0.000 2.553 124 G HA2 0.268 4.227 3.960 -0.002 0.000 0.278 124 G HA3 0.268 4.227 3.960 -0.002 0.000 0.278 124 G C -2.236 172.398 174.900 -0.443 0.000 1.349 124 G CA -1.087 43.521 45.100 -0.820 0.000 1.037 124 G HN -0.028 nan 8.290 nan 0.000 0.508 125 P HA 0.152 nan 4.420 nan 0.000 0.263 125 P C -0.111 177.314 177.300 0.208 0.000 1.195 125 P CA 0.171 63.308 63.100 0.062 0.000 0.762 125 P CB 0.416 32.161 31.700 0.076 0.000 0.799 126 R N 1.533 122.126 120.500 0.156 0.000 4.779 126 R HA 0.146 4.485 4.340 -0.002 0.000 0.217 126 R C 0.542 176.917 176.300 0.126 0.000 1.934 126 R CA -0.053 56.162 56.100 0.192 0.000 1.623 126 R CB -0.687 29.697 30.300 0.139 0.000 1.364 126 R HN 0.518 nan 8.270 nan 0.000 0.799 127 T N -4.001 110.622 114.554 0.115 0.000 2.925 127 T HA 0.477 4.826 4.350 -0.002 0.000 0.285 127 T C 1.415 176.150 174.700 0.060 0.000 1.021 127 T CA -0.577 61.568 62.100 0.075 0.000 1.042 127 T CB 2.112 71.017 68.868 0.062 0.000 1.037 127 T HN 0.130 nan 8.240 nan 0.000 0.481 128 A N 1.462 124.303 122.820 0.035 0.000 1.883 128 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 128 A C 2.256 179.844 177.584 0.007 0.000 1.186 128 A CA 1.923 53.963 52.037 0.006 0.000 0.624 128 A CB -1.054 17.943 19.000 -0.004 0.000 0.822 128 A HN 1.029 nan 8.150 nan 0.000 0.444 129 E N -0.035 120.179 120.200 0.023 0.000 2.077 129 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 129 E C 2.068 178.699 176.600 0.052 0.000 0.989 129 E CA 1.213 57.630 56.400 0.029 0.000 0.800 129 E CB -0.520 29.198 29.700 0.030 0.000 0.746 129 E HN 0.483 nan 8.360 nan 0.000 0.452 130 A N 1.705 124.572 122.820 0.077 0.000 1.933 130 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 130 A C 2.291 179.943 177.584 0.114 0.000 1.175 130 A CA 1.217 53.335 52.037 0.134 0.000 0.628 130 A CB -0.589 18.520 19.000 0.181 0.000 0.814 130 A HN 0.288 nan 8.150 nan 0.000 0.444 131 I N -0.085 120.486 120.570 0.002 0.000 2.353 131 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 131 I C 2.539 178.626 176.117 -0.051 0.000 1.119 131 I CA 1.415 62.619 61.300 -0.159 0.000 1.417 131 I CB -0.181 37.713 38.000 -0.178 0.000 1.078 131 I HN 0.354 nan 8.210 nan 0.000 0.421 132 V N -0.528 119.377 119.914 -0.015 0.000 2.453 132 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 132 V C 2.284 178.400 176.094 0.036 0.000 1.048 132 V CA 1.812 64.109 62.300 -0.005 0.000 1.049 132 V CB -0.630 31.182 31.823 -0.017 0.000 0.672 132 V HN 0.520 nan 8.190 nan 0.000 0.457 133 Q N -0.567 119.273 119.800 0.067 0.000 2.020 133 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 133 Q C 2.128 178.204 176.000 0.127 0.000 0.982 133 Q CA 2.507 58.363 55.803 0.087 0.000 0.838 133 Q CB -0.479 28.321 28.738 0.103 0.000 0.899 133 Q HN 0.718 nan 8.270 nan 0.000 0.423 134 F N 0.375 120.349 119.950 0.039 0.000 2.126 134 F HA -0.238 4.287 4.527 -0.002 0.000 0.299 134 F C 2.000 177.828 175.800 0.047 0.000 1.096 134 F CA 1.367 59.411 58.000 0.074 0.000 1.255 134 F CB -0.003 39.058 39.000 0.100 0.000 0.997 134 F HN 0.180 nan 8.300 nan 0.000 0.479 135 M N -0.306 119.361 119.600 0.111 0.000 2.254 135 M HA -0.098 4.381 4.480 -0.002 0.000 0.265 135 M C 2.306 178.596 176.300 -0.017 0.000 1.066 135 M CA 1.304 56.621 55.300 0.028 0.000 1.123 135 M CB -1.117 31.503 32.600 0.034 0.000 1.388 135 M HN 0.235 nan 8.290 nan 0.000 0.425 136 I N -0.222 120.346 120.570 -0.003 0.000 2.315 136 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 136 I C 2.545 178.663 176.117 0.002 0.000 1.117 136 I CA 1.006 62.306 61.300 0.000 0.000 1.404 136 I CB -0.375 37.629 38.000 0.005 0.000 1.071 136 I HN 0.306 nan 8.210 nan 0.000 0.419 137 K N 0.648 121.035 120.400 -0.021 0.000 2.103 137 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 137 K C 2.094 178.771 176.600 0.127 0.000 1.048 137 K CA 1.315 57.604 56.287 0.002 0.000 0.930 137 K CB 0.085 32.541 32.500 -0.073 0.000 0.716 137 K HN 0.244 nan 8.250 nan 0.000 0.444 138 Q N 0.073 119.871 119.800 -0.004 0.000 2.291 138 Q HA -0.095 4.244 4.340 -0.002 0.000 0.206 138 Q C 1.961 177.954 176.000 -0.012 0.000 0.976 138 Q CA 1.508 57.278 55.803 -0.056 0.000 0.875 138 Q CB -0.142 28.473 28.738 -0.206 0.000 0.927 138 Q HN 0.427 nan 8.270 nan 0.000 0.450 139 S N -0.755 114.965 115.700 0.033 0.000 2.522 139 S HA -0.023 4.446 4.470 -0.002 0.000 0.227 139 S C 0.764 175.420 174.600 0.092 0.000 0.986 139 S CA -0.066 58.158 58.200 0.040 0.000 0.929 139 S CB 0.071 63.287 63.200 0.027 0.000 0.769 139 S HN 0.277 nan 8.310 nan 0.000 0.529 140 Q N 2.255 122.157 119.800 0.169 0.000 2.260 140 Q HA 0.429 4.768 4.340 -0.002 0.000 0.242 140 Q C -2.597 173.568 176.000 0.275 0.000 0.932 140 Q CA -2.467 53.444 55.803 0.180 0.000 0.891 140 Q CB 0.349 29.164 28.738 0.129 0.000 1.222 140 Q HN 0.224 nan 8.270 nan 0.000 0.453 141 P HA -0.059 nan 4.420 nan 0.000 0.266 141 P C -0.480 176.988 177.300 0.279 0.000 1.195 141 P CA 0.236 63.468 63.100 0.219 0.000 0.768 141 P CB 0.676 32.471 31.700 0.158 0.000 0.838 142 A N 2.897 125.920 122.820 0.338 0.000 1.969 142 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 142 A C 0.801 178.412 177.584 0.045 0.000 1.169 142 A CA 1.283 53.490 52.037 0.282 0.000 0.635 142 A CB -0.273 18.892 19.000 0.275 0.000 0.810 142 A HN 0.431 nan 8.150 nan 0.000 0.445 143 V N -0.453 119.489 119.914 0.047 0.000 2.540 143 V HA 0.608 4.727 4.120 -0.002 0.000 0.302 143 V C 0.019 176.161 176.094 0.080 0.000 1.035 143 V CA -0.647 61.666 62.300 0.021 0.000 0.873 143 V CB 1.419 33.106 31.823 -0.227 0.000 0.992 143 V HN 0.414 nan 8.190 nan 0.000 0.428 144 A N 4.586 127.433 122.820 0.046 0.000 2.302 144 A HA 0.654 4.973 4.320 -0.002 0.000 0.295 144 A C -0.347 177.201 177.584 -0.059 0.000 1.235 144 A CA -0.312 51.705 52.037 -0.033 0.000 0.876 144 A CB 0.413 19.289 19.000 -0.206 0.000 1.133 144 A HN 0.715 nan 8.150 nan 0.000 0.533 145 V N 4.915 124.838 119.914 0.016 0.000 2.368 145 V HA 0.428 4.547 4.120 -0.002 0.000 0.266 145 V C 0.319 176.411 176.094 -0.003 0.000 1.045 145 V CA -0.101 62.219 62.300 0.034 0.000 0.899 145 V CB 0.390 32.272 31.823 0.098 0.000 1.006 145 V HN 0.888 nan 8.190 nan 0.000 0.470 146 V N 2.485 122.377 119.914 -0.037 0.000 3.040 146 V HA 0.999 5.118 4.120 -0.002 0.000 0.312 146 V C 0.281 176.372 176.094 -0.005 0.000 1.115 146 V CA 0.162 62.444 62.300 -0.030 0.000 0.998 146 V CB 1.966 33.733 31.823 -0.093 0.000 1.042 146 V HN 0.657 nan 8.190 nan 0.000 0.433 147 A N 0.963 123.792 122.820 0.014 0.000 1.944 147 A HA 0.306 4.625 4.320 -0.002 0.000 0.209 147 A C 1.079 178.675 177.584 0.021 0.000 1.328 147 A CA 0.871 52.919 52.037 0.017 0.000 0.693 147 A CB -0.400 18.614 19.000 0.023 0.000 0.994 147 A HN 0.904 nan 8.150 nan 0.000 0.485 148 D N 1.040 121.461 120.400 0.035 0.000 2.441 148 D HA 0.166 4.805 4.640 -0.002 0.000 0.243 148 D C 0.852 177.191 176.300 0.065 0.000 1.257 148 D CA -0.148 53.879 54.000 0.046 0.000 1.027 148 D CB 0.568 41.399 40.800 0.052 0.000 1.084 148 D HN 0.156 nan 8.370 nan 0.000 0.514 149 L N 6.648 127.896 121.223 0.041 0.000 2.109 149 L HA 0.056 4.395 4.340 -0.002 0.000 0.207 149 L C -0.978 175.924 176.870 0.054 0.000 1.086 149 L CA 1.419 56.284 54.840 0.042 0.000 0.760 149 L CB -0.819 41.235 42.059 -0.008 0.000 0.910 149 L HN 0.277 nan 8.230 nan 0.000 0.437 150 P HA -0.120 nan 4.420 nan 0.000 0.216 150 P C 1.539 178.862 177.300 0.037 0.000 1.153 150 P CA 1.872 64.983 63.100 0.018 0.000 0.844 150 P CB -0.145 31.567 31.700 0.020 0.000 0.787 151 A N -0.113 122.739 122.820 0.054 0.000 1.884 151 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 151 A C 2.419 180.054 177.584 0.084 0.000 1.197 151 A CA 2.074 54.147 52.037 0.060 0.000 0.637 151 A CB -2.098 16.942 19.000 0.067 0.000 0.827 151 A HN 0.188 nan 8.150 nan 0.000 0.450 152 Y N 0.321 120.634 120.300 0.021 0.000 2.128 152 Y HA -0.161 4.388 4.550 -0.002 0.000 0.284 152 Y C 1.984 177.953 175.900 0.115 0.000 1.154 152 Y CA 2.091 60.225 58.100 0.056 0.000 1.149 152 Y CB -0.269 38.218 38.460 0.046 0.000 0.976 152 Y HN 0.218 nan 8.280 nan 0.000 0.505 153 L N -0.543 120.734 121.223 0.091 0.000 2.217 153 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 153 L C 2.569 179.479 176.870 0.067 0.000 1.107 153 L CA 0.870 55.715 54.840 0.008 0.000 0.783 153 L CB -0.648 41.291 42.059 -0.200 0.000 0.919 153 L HN 0.320 nan 8.230 nan 0.000 0.442 154 A N -0.411 122.423 122.820 0.023 0.000 2.072 154 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 154 A C 1.969 179.546 177.584 -0.011 0.000 1.156 154 A CA 1.170 53.218 52.037 0.018 0.000 0.701 154 A CB -0.391 18.616 19.000 0.011 0.000 0.816 154 A HN 0.379 nan 8.150 nan 0.000 0.458 155 N N 0.209 118.875 118.700 -0.057 0.000 2.376 155 N HA -0.022 4.718 4.740 -0.002 0.000 0.177 155 N C -0.081 175.320 175.510 -0.182 0.000 1.024 155 N CA 0.561 53.548 53.050 -0.104 0.000 0.893 155 N CB 0.169 38.591 38.487 -0.108 0.000 0.980 155 N HN 0.526 nan 8.380 nan 0.000 0.439 156 E N -0.375 119.658 120.200 -0.279 0.000 2.183 156 E HA 0.238 4.587 4.350 -0.002 0.000 0.271 156 E C -0.889 175.427 176.600 -0.473 0.000 0.919 156 E CA -0.459 55.608 56.400 -0.555 0.000 0.781 156 E CB 1.557 30.590 29.700 -1.113 0.000 1.140 156 E HN -0.049 nan 8.360 nan 0.000 0.402 157 T N 3.261 117.595 114.554 -0.367 0.000 2.747 157 T HA 0.300 4.649 4.350 -0.002 0.000 0.301 157 T C -0.461 174.108 174.700 -0.218 0.000 0.952 157 T CA -0.345 61.659 62.100 -0.161 0.000 0.983 157 T CB -0.403 68.418 68.868 -0.078 0.000 0.930 157 T HN 0.178 nan 8.240 nan 0.000 0.494 158 F N 1.790 121.717 119.950 -0.039 0.000 2.385 158 F HA 0.349 4.874 4.527 -0.002 0.000 0.336 158 F C 1.220 177.020 175.800 -0.001 0.000 1.100 158 F CA -0.883 57.103 58.000 -0.023 0.000 1.116 158 F CB 1.026 40.016 39.000 -0.017 0.000 1.166 158 F HN 0.242 nan 8.300 nan 0.000 0.511 159 V N -0.069 119.949 119.914 0.174 0.000 3.621 159 V HA 0.058 4.177 4.120 -0.002 0.000 0.263 159 V C 0.577 176.741 176.094 0.117 0.000 1.272 159 V CA 0.881 63.248 62.300 0.112 0.000 1.080 159 V CB 0.107 31.971 31.823 0.068 0.000 0.816 159 V HN 0.904 nan 8.190 nan 0.000 0.451 160 T N -2.179 112.469 114.554 0.157 0.000 2.926 160 T HA 0.606 4.955 4.350 -0.002 0.000 0.289 160 T C -3.108 171.660 174.700 0.112 0.000 1.054 160 T CA -2.364 59.814 62.100 0.129 0.000 1.015 160 T CB 2.164 71.109 68.868 0.128 0.000 1.167 160 T HN -0.105 nan 8.240 nan 0.000 0.526 161 P HA 0.309 nan 4.420 nan 0.000 0.268 161 P C -0.937 176.323 177.300 -0.066 0.000 1.208 161 P CA -0.402 62.671 63.100 -0.046 0.000 0.777 161 P CB 0.336 31.943 31.700 -0.155 0.000 0.875 162 V N 4.108 123.935 119.914 -0.145 0.000 2.448 162 V HA 0.323 4.443 4.120 -0.002 0.000 0.295 162 V C 0.095 176.105 176.094 -0.141 0.000 1.025 162 V CA -0.580 61.621 62.300 -0.166 0.000 0.859 162 V CB 1.470 33.110 31.823 -0.305 0.000 0.988 162 V HN 0.326 nan 8.190 nan 0.000 0.431 163 I N 5.594 126.004 120.570 -0.266 0.000 2.339 163 I HA 0.493 4.662 4.170 -0.002 0.000 0.290 163 I C -0.228 175.972 176.117 0.139 0.000 0.994 163 I CA -0.589 60.599 61.300 -0.187 0.000 1.191 163 I CB 1.381 38.988 38.000 -0.654 0.000 1.343 163 I HN 0.244 nan 8.210 nan 0.000 0.458 164 V N 6.873 126.929 119.914 0.236 0.000 2.444 164 V HA 0.349 4.468 4.120 -0.002 0.000 0.294 164 V C 0.007 176.154 176.094 0.089 0.000 1.022 164 V CA -0.786 61.632 62.300 0.196 0.000 0.850 164 V CB 1.826 33.750 31.823 0.169 0.000 0.992 164 V HN 0.812 nan 8.190 nan 0.000 0.426 165 Q N 3.337 123.060 119.800 -0.128 0.000 2.241 165 Q HA 0.810 5.149 4.340 -0.002 0.000 0.254 165 Q C -0.349 175.539 176.000 -0.186 0.000 0.917 165 Q CA -0.511 55.136 55.803 -0.260 0.000 0.919 165 Q CB 1.910 30.430 28.738 -0.363 0.000 1.237 165 Q HN 0.740 nan 8.270 nan 0.000 0.434 166 S N 0.998 116.562 115.700 -0.227 0.000 2.618 166 S HA 0.905 5.374 4.470 -0.002 0.000 0.277 166 S C 0.266 174.812 174.600 -0.089 0.000 1.138 166 S CA -0.187 57.938 58.200 -0.125 0.000 0.844 166 S CB 1.475 64.609 63.200 -0.110 0.000 1.127 166 S HN 1.540 nan 8.310 nan 0.000 0.474 167 G N 1.396 110.188 108.800 -0.014 0.000 2.527 167 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.227 167 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.227 167 G C -0.524 174.431 174.900 0.091 0.000 1.291 167 G CA -0.117 45.000 45.100 0.027 0.000 0.904 167 G HN 1.042 nan 8.290 nan 0.000 0.577 168 K N 0.720 121.185 120.400 0.108 0.000 2.237 168 K HA 0.404 4.723 4.320 -0.002 0.000 0.283 168 K C 0.202 176.882 176.600 0.133 0.000 1.080 168 K CA -0.102 56.242 56.287 0.095 0.000 0.965 168 K CB -0.557 31.978 32.500 0.058 0.000 1.098 168 K HN 0.369 nan 8.250 nan 0.000 0.434 169 I N 4.578 125.223 120.570 0.124 0.000 2.331 169 I HA 0.066 4.235 4.170 -0.002 0.000 0.292 169 I C 0.167 176.294 176.117 0.018 0.000 0.998 169 I CA -0.931 60.433 61.300 0.107 0.000 1.267 169 I CB 1.197 39.321 38.000 0.206 0.000 1.386 169 I HN 0.665 nan 8.210 nan 0.000 0.476 170 D N 5.391 125.742 120.400 -0.081 0.000 2.313 170 D HA 0.280 4.919 4.640 -0.002 0.000 0.247 170 D C 0.969 177.300 176.300 0.050 0.000 1.094 170 D CA -0.552 53.431 54.000 -0.028 0.000 0.925 170 D CB 1.464 42.218 40.800 -0.076 0.000 1.188 170 D HN 0.538 nan 8.370 nan 0.000 0.430 171 A N 1.932 124.775 122.820 0.038 0.000 1.892 171 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 171 A C 1.754 179.372 177.584 0.056 0.000 1.188 171 A CA 1.888 53.952 52.037 0.045 0.000 0.631 171 A CB -0.741 18.272 19.000 0.021 0.000 0.822 171 A HN 0.696 nan 8.150 nan 0.000 0.447 172 D N -1.500 118.930 120.400 0.050 0.000 2.097 172 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 172 D C 1.674 178.018 176.300 0.074 0.000 0.984 172 D CA 1.256 55.286 54.000 0.051 0.000 0.826 172 D CB -0.376 40.449 40.800 0.042 0.000 0.973 172 D HN 0.457 nan 8.370 nan 0.000 0.460 173 F N 1.857 121.802 119.950 -0.009 0.000 2.134 173 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 173 F C 2.052 177.964 175.800 0.187 0.000 1.097 173 F CA 1.348 59.373 58.000 0.041 0.000 1.264 173 F CB -0.322 38.587 39.000 -0.151 0.000 1.001 173 F HN -0.137 nan 8.300 nan 0.000 0.479 174 N N 0.635 119.437 118.700 0.170 0.000 2.104 174 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 174 N C 1.875 177.513 175.510 0.213 0.000 1.024 174 N CA 1.802 54.991 53.050 0.232 0.000 0.853 174 N CB -0.544 38.076 38.487 0.222 0.000 1.008 174 N HN 0.341 nan 8.380 nan 0.000 0.424 175 A N -0.789 122.086 122.820 0.091 0.000 1.908 175 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 175 A C 2.333 179.931 177.584 0.024 0.000 1.181 175 A CA 2.180 54.251 52.037 0.057 0.000 0.627 175 A CB -1.281 17.726 19.000 0.012 0.000 0.818 175 A HN 0.435 nan 8.150 nan 0.000 0.445 176 T N -1.011 113.504 114.554 -0.065 0.000 2.788 176 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 176 T C 1.577 176.170 174.700 -0.180 0.000 1.044 176 T CA 1.502 63.524 62.100 -0.129 0.000 1.139 176 T CB -0.364 68.427 68.868 -0.128 0.000 0.867 176 T HN 0.479 nan 8.240 nan 0.000 0.454 177 F N 0.700 120.472 119.950 -0.297 0.000 2.075 177 F HA -0.093 4.433 4.527 -0.002 0.000 0.297 177 F C 2.030 177.739 175.800 -0.152 0.000 1.113 177 F CA 1.086 59.009 58.000 -0.128 0.000 1.218 177 F CB -0.508 38.499 39.000 0.012 0.000 0.984 177 F HN 0.115 nan 8.300 nan 0.000 0.472 178 Y N -0.159 120.126 120.300 -0.025 0.000 2.165 178 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 178 Y C 3.069 178.814 175.900 -0.258 0.000 1.155 178 Y CA 2.007 60.030 58.100 -0.128 0.000 1.164 178 Y CB -0.996 37.465 38.460 0.002 0.000 0.978 178 Y HN 0.214 nan 8.280 nan 0.000 0.513 179 S N -0.658 114.996 115.700 -0.077 0.000 2.382 179 S HA -0.190 4.279 4.470 -0.002 0.000 0.228 179 S C 2.037 176.462 174.600 -0.292 0.000 1.027 179 S CA 1.324 59.434 58.200 -0.150 0.000 0.991 179 S CB -0.203 62.930 63.200 -0.111 0.000 0.823 179 S HN 0.314 nan 8.310 nan 0.000 0.469 180 M N 1.169 120.501 119.600 -0.447 0.000 2.200 180 M HA 0.096 4.575 4.480 -0.002 0.000 0.265 180 M C 2.579 178.366 176.300 -0.855 0.000 1.066 180 M CA 1.360 56.350 55.300 -0.517 0.000 1.127 180 M CB -1.806 30.353 32.600 -0.735 0.000 1.379 180 M HN 0.503 nan 8.290 nan 0.000 0.420 181 A N 0.906 122.857 122.820 -1.448 0.000 1.908 181 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 181 A C 1.970 179.140 177.584 -0.689 0.000 1.181 181 A CA 2.338 53.258 52.037 -1.861 0.000 0.627 181 A CB -1.150 17.065 19.000 -1.308 0.000 0.818 181 A HN 0.577 nan 8.150 nan 0.000 0.445 182 N N -0.728 117.739 118.700 -0.389 0.000 2.080 182 N HA -0.129 4.610 4.740 -0.002 0.000 0.189 182 N C 1.835 177.249 175.510 -0.161 0.000 1.036 182 N CA 1.547 54.501 53.050 -0.159 0.000 0.846 182 N CB -0.188 38.227 38.487 -0.120 0.000 1.015 182 N HN 0.570 nan 8.380 nan 0.000 0.423 183 K N 0.288 120.540 120.400 -0.246 0.000 2.097 183 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 183 K C 0.500 176.868 176.600 -0.386 0.000 1.049 183 K CA 1.398 57.501 56.287 -0.307 0.000 0.933 183 K CB -0.011 32.266 32.500 -0.372 0.000 0.717 183 K HN 0.402 nan 8.250 nan 0.000 0.442 184 H N -1.193 117.832 119.070 -0.076 0.000 2.507 184 H HA 0.089 4.644 4.556 -0.001 0.000 0.294 184 H C 0.578 175.964 175.328 0.096 0.000 1.064 184 H CA -0.292 55.775 56.048 0.031 0.000 1.138 184 H CB 0.114 30.050 29.762 0.289 0.000 1.515 184 H HN 0.159 nan 8.280 nan 0.000 0.547 185 F N 1.384 121.312 119.950 -0.038 0.000 2.115 185 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 185 F C 1.370 177.189 175.800 0.033 0.000 1.092 185 F CA 1.556 59.548 58.000 -0.013 0.000 1.245 185 F CB 0.194 39.147 39.000 -0.079 0.000 0.995 185 F HN 0.235 nan 8.300 nan 0.000 0.481 186 N N -0.279 118.552 118.700 0.219 0.000 2.235 186 N HA -0.004 4.735 4.740 -0.002 0.000 0.209 186 N C 0.288 175.816 175.510 0.029 0.000 1.122 186 N CA 0.372 53.514 53.050 0.153 0.000 0.845 186 N CB 0.137 38.815 38.487 0.317 0.000 1.004 186 N HN 0.407 nan 8.380 nan 0.000 0.499 187 D N -0.522 119.807 120.400 -0.119 0.000 2.525 187 D HA 0.094 4.733 4.640 -0.002 0.000 0.248 187 D C 0.028 176.002 176.300 -0.544 0.000 1.000 187 D CA 0.850 54.573 54.000 -0.461 0.000 0.923 187 D CB 0.596 40.856 40.800 -0.900 0.000 1.101 187 D HN 0.193 nan 8.370 nan 0.000 0.493 188 Y N 0.270 120.648 120.300 0.130 0.000 2.609 188 Y HA 0.421 4.970 4.550 -0.002 0.000 0.342 188 Y C -0.448 175.481 175.900 0.050 0.000 1.058 188 Y CA -1.472 56.625 58.100 -0.005 0.000 1.055 188 Y CB 1.289 39.600 38.460 -0.248 0.000 1.292 188 Y HN -0.379 nan 8.280 nan 0.000 0.476 189 D N 1.062 121.555 120.400 0.154 0.000 2.210 189 D HA 0.365 5.004 4.640 -0.002 0.000 0.249 189 D C -1.290 175.030 176.300 0.033 0.000 1.078 189 D CA 0.042 54.142 54.000 0.167 0.000 0.875 189 D CB 0.841 41.798 40.800 0.261 0.000 1.175 189 D HN 0.224 nan 8.370 nan 0.000 0.440 190 F N 0.790 120.773 119.950 0.055 0.000 2.482 190 F HA 0.481 5.008 4.527 -0.001 0.000 0.331 190 F C -0.000 175.869 175.800 0.115 0.000 1.115 190 F CA -0.814 57.232 58.000 0.077 0.000 0.955 190 F CB 1.657 40.572 39.000 -0.143 0.000 1.136 190 F HN -0.065 nan 8.300 nan 0.000 0.452 191 V N 1.707 121.821 119.914 0.332 0.000 2.709 191 V HA 0.510 4.629 4.120 -0.002 0.000 0.308 191 V C -0.752 175.416 176.094 0.123 0.000 1.062 191 V CA -0.863 61.487 62.300 0.084 0.000 0.901 191 V CB 2.084 33.816 31.823 -0.152 0.000 1.003 191 V HN 0.697 nan 8.190 nan 0.000 0.425 192 S N 2.916 118.632 115.700 0.027 0.000 2.566 192 S HA 0.741 5.211 4.470 -0.002 0.000 0.324 192 S C -0.104 174.474 174.600 -0.036 0.000 1.081 192 S CA -0.046 58.135 58.200 -0.033 0.000 1.105 192 S CB 0.905 64.133 63.200 0.047 0.000 0.981 192 S HN 1.170 nan 8.310 nan 0.000 0.464 193 A N 4.658 127.449 122.820 -0.048 0.000 2.786 193 A HA 0.436 4.755 4.320 -0.002 0.000 0.346 193 A C 0.004 177.581 177.584 -0.012 0.000 1.265 193 A CA -0.574 51.444 52.037 -0.031 0.000 0.858 193 A CB 0.142 19.119 19.000 -0.039 0.000 1.118 193 A HN 0.804 nan 8.150 nan 0.000 0.482 194 E N 1.444 121.650 120.200 0.011 0.000 2.338 194 E HA 0.216 4.565 4.350 -0.002 0.000 0.272 194 E C -0.897 175.718 176.600 0.025 0.000 1.029 194 E CA -0.250 56.168 56.400 0.029 0.000 0.872 194 E CB 0.502 30.231 29.700 0.048 0.000 1.015 194 E HN 0.539 nan 8.360 nan 0.000 0.417 195 N N 2.864 121.581 118.700 0.028 0.000 2.747 195 N HA 0.134 4.874 4.740 -0.002 0.000 0.262 195 N C -0.375 175.150 175.510 0.026 0.000 1.261 195 N CA 0.017 53.080 53.050 0.022 0.000 0.809 195 N CB 1.128 39.622 38.487 0.013 0.000 1.450 195 N HN 0.423 nan 8.380 nan 0.000 0.560 196 A N 2.191 125.027 122.820 0.027 0.000 2.234 196 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 196 A C 0.967 178.563 177.584 0.020 0.000 1.167 196 A CA 1.520 53.573 52.037 0.026 0.000 0.698 196 A CB -0.132 18.881 19.000 0.022 0.000 0.779 196 A HN 0.679 nan 8.150 nan 0.000 0.475 197 D N -0.327 120.083 120.400 0.016 0.000 2.354 197 D HA 0.083 4.722 4.640 -0.002 0.000 0.209 197 D C -0.293 176.013 176.300 0.010 0.000 1.015 197 D CA 0.273 54.279 54.000 0.012 0.000 0.867 197 D CB 0.232 41.038 40.800 0.009 0.000 0.933 197 D HN 0.335 nan 8.370 nan 0.000 0.520 198 D N 0.602 121.009 120.400 0.011 0.000 2.268 198 D HA 0.156 4.795 4.640 -0.002 0.000 0.249 198 D C -0.147 176.162 176.300 0.015 0.000 1.008 198 D CA -0.432 53.572 54.000 0.006 0.000 0.939 198 D CB 0.977 41.774 40.800 -0.004 0.000 1.170 198 D HN -0.091 nan 8.370 nan 0.000 0.468 199 D N 0.490 120.894 120.400 0.007 0.000 2.414 199 D HA 0.008 4.647 4.640 -0.002 0.000 0.242 199 D C 0.338 176.654 176.300 0.027 0.000 1.129 199 D CA -0.026 53.989 54.000 0.025 0.000 0.885 199 D CB 0.514 41.316 40.800 0.005 0.000 1.198 199 D HN 0.180 nan 8.370 nan 0.000 0.437 200 F N 2.213 122.109 119.950 -0.089 0.000 2.629 200 F HA -0.035 4.491 4.527 -0.002 0.000 0.377 200 F C 0.295 176.007 175.800 -0.147 0.000 1.101 200 F CA 0.539 58.459 58.000 -0.134 0.000 1.301 200 F CB 0.275 39.168 39.000 -0.179 0.000 1.062 200 F HN 0.083 nan 8.300 nan 0.000 0.583 201 K N 6.136 125.866 120.400 -1.117 0.000 2.469 201 K HA 0.559 4.879 4.320 -0.002 0.000 0.254 201 K C -1.935 173.882 176.600 -1.304 0.000 0.939 201 K CA -1.184 54.508 56.287 -0.991 0.000 0.812 201 K CB 2.477 34.714 32.500 -0.438 0.000 1.301 201 K HN 0.540 nan 8.250 nan 0.000 0.433 202 L N 1.351 122.021 121.223 -0.922 0.000 2.333 202 L HA 0.503 4.842 4.340 -0.002 0.000 0.280 202 L C -1.308 175.464 176.870 -0.164 0.000 1.004 202 L CA 0.186 54.714 54.840 -0.521 0.000 0.820 202 L CB 1.789 43.505 42.059 -0.571 0.000 1.247 202 L HN 0.595 nan 8.230 nan 0.000 0.416 203 S N 5.255 120.974 115.700 0.032 0.000 2.570 203 S HA 0.712 5.181 4.470 -0.002 0.000 0.286 203 S C -0.678 173.986 174.600 0.107 0.000 1.099 203 S CA -0.567 57.678 58.200 0.075 0.000 0.913 203 S CB 1.715 64.848 63.200 -0.112 0.000 1.085 203 S HN 0.500 nan 8.310 nan 0.000 0.480 204 I N 2.254 122.786 120.570 -0.063 0.000 2.378 204 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 204 I C -1.444 174.489 176.117 -0.306 0.000 0.992 204 I CA -0.657 60.520 61.300 -0.206 0.000 1.154 204 I CB 1.117 38.867 38.000 -0.416 0.000 1.315 204 I HN 0.581 nan 8.210 nan 0.000 0.448 205 Y N 6.305 126.496 120.300 -0.182 0.000 2.335 205 Y HA 0.508 5.057 4.550 -0.002 0.000 0.339 205 Y C -0.110 175.679 175.900 -0.186 0.000 0.987 205 Y CA -0.532 57.469 58.100 -0.165 0.000 1.140 205 Y CB 1.174 39.521 38.460 -0.189 0.000 1.173 205 Y HN 0.313 nan 8.280 nan 0.000 0.486 206 L N 6.138 127.336 121.223 -0.041 0.000 2.325 206 L HA 0.366 4.705 4.340 -0.002 0.000 0.279 206 L C -1.602 175.276 176.870 0.015 0.000 1.054 206 L CA -1.963 52.827 54.840 -0.084 0.000 0.804 206 L CB 1.464 43.381 42.059 -0.237 0.000 1.200 206 L HN 0.404 nan 8.230 nan 0.000 0.436 207 P HA -0.170 nan 4.420 nan 0.000 0.217 207 P C 1.324 178.683 177.300 0.099 0.000 1.148 207 P CA 1.184 64.334 63.100 0.082 0.000 0.828 207 P CB 0.211 31.965 31.700 0.090 0.000 0.783 208 S N -1.644 114.123 115.700 0.112 0.000 2.496 208 S HA 0.221 4.690 4.470 -0.002 0.000 0.224 208 S C 1.287 175.971 174.600 0.139 0.000 0.996 208 S CA 0.421 58.702 58.200 0.135 0.000 0.927 208 S CB -0.378 62.933 63.200 0.185 0.000 0.774 208 S HN 0.092 nan 8.310 nan 0.000 0.524 209 A N 1.141 124.050 122.820 0.148 0.000 3.355 209 A HA 0.621 4.940 4.320 -0.002 0.000 0.290 209 A C 0.795 178.458 177.584 0.133 0.000 0.973 209 A CA -0.560 51.562 52.037 0.142 0.000 0.933 209 A CB 0.006 19.127 19.000 0.202 0.000 1.138 209 A HN 0.272 nan 8.150 nan 0.000 0.490 210 M N -0.156 119.525 119.600 0.135 0.000 2.492 210 M HA -0.004 4.475 4.480 -0.002 0.000 0.262 210 M C 0.191 176.634 176.300 0.240 0.000 1.090 210 M CA 0.994 56.404 55.300 0.183 0.000 1.110 210 M CB -0.478 32.183 32.600 0.101 0.000 1.407 210 M HN 0.435 nan 8.290 nan 0.000 0.470 211 D N 0.539 121.031 120.400 0.153 0.000 2.325 211 D HA 0.052 4.691 4.640 -0.002 0.000 0.225 211 D C 0.111 176.480 176.300 0.116 0.000 1.096 211 D CA 0.350 54.432 54.000 0.136 0.000 0.844 211 D CB 0.233 41.081 40.800 0.081 0.000 0.925 211 D HN 0.378 nan 8.370 nan 0.000 0.513 212 E N 1.277 121.534 120.200 0.095 0.000 3.011 212 E HA 0.167 4.516 4.350 -0.002 0.000 0.315 212 E C -2.660 173.867 176.600 -0.122 0.000 1.176 212 E CA -1.460 54.941 56.400 0.001 0.000 0.819 212 E CB 1.250 30.962 29.700 0.021 0.000 1.508 212 E HN -0.148 nan 8.360 nan 0.000 0.381 213 P HA 0.016 nan 4.420 nan 0.000 0.269 213 P C -0.297 176.832 177.300 -0.285 0.000 1.215 213 P CA -0.301 62.420 63.100 -0.632 0.000 0.780 213 P CB 1.002 32.075 31.700 -1.046 0.000 0.898 214 V N 3.041 122.814 119.914 -0.235 0.000 2.385 214 V HA 0.121 4.240 4.120 -0.002 0.000 0.269 214 V C 0.537 176.651 176.094 0.033 0.000 1.043 214 V CA -0.381 61.874 62.300 -0.075 0.000 0.906 214 V CB 1.138 32.903 31.823 -0.097 0.000 0.995 214 V HN 0.244 nan 8.190 nan 0.000 0.467 215 V N 5.572 125.525 119.914 0.064 0.000 2.427 215 V HA 0.310 4.429 4.120 -0.002 0.000 0.286 215 V C -0.284 175.899 176.094 0.149 0.000 1.034 215 V CA -0.899 61.442 62.300 0.068 0.000 0.893 215 V CB 1.429 33.216 31.823 -0.060 0.000 0.982 215 V HN 0.769 nan 8.190 nan 0.000 0.452 216 Y N 4.339 124.572 120.300 -0.112 0.000 2.497 216 Y HA 0.163 4.712 4.550 -0.001 0.000 0.334 216 Y C 0.626 176.360 175.900 -0.277 0.000 1.199 216 Y CA 0.060 57.900 58.100 -0.435 0.000 1.425 216 Y CB 0.590 38.350 38.460 -1.166 0.000 1.291 216 Y HN 0.656 nan 8.280 nan 0.000 0.562 217 N N 4.111 122.149 118.700 -1.104 0.000 2.462 217 N HA 0.195 4.934 4.740 -0.002 0.000 0.242 217 N C -0.303 174.665 175.510 -0.903 0.000 1.010 217 N CA -0.090 52.497 53.050 -0.771 0.000 0.939 217 N CB 1.482 39.712 38.487 -0.427 0.000 1.127 217 N HN 0.871 nan 8.380 nan 0.000 0.509 218 G N 1.787 110.317 108.800 -0.450 0.000 2.734 218 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.287 218 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.287 218 G C 0.328 175.169 174.900 -0.098 0.000 0.728 218 G CA -0.148 44.840 45.100 -0.186 0.000 1.999 218 G HN 0.374 nan 8.290 nan 0.000 0.535 219 K N 2.033 122.411 120.400 -0.037 0.000 2.319 219 K HA 0.214 4.533 4.320 -0.002 0.000 0.237 219 K C 0.975 177.669 176.600 0.157 0.000 1.113 219 K CA -0.454 55.867 56.287 0.057 0.000 1.072 219 K CB 0.345 32.883 32.500 0.062 0.000 1.734 219 K HN 0.264 nan 8.250 nan 0.000 0.429 220 K N 0.537 120.980 120.400 0.072 0.000 2.103 220 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 220 K C 1.844 178.419 176.600 -0.043 0.000 1.052 220 K CA 1.145 57.435 56.287 0.004 0.000 0.945 220 K CB -0.042 32.415 32.500 -0.072 0.000 0.722 220 K HN 0.410 nan 8.250 nan 0.000 0.443 221 A N 1.648 124.460 122.820 -0.014 0.000 1.908 221 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 221 A C 1.619 179.224 177.584 0.035 0.000 1.181 221 A CA 2.158 54.197 52.037 0.003 0.000 0.627 221 A CB -0.781 18.222 19.000 0.005 0.000 0.818 221 A HN 0.264 nan 8.150 nan 0.000 0.445 222 D N -0.769 119.661 120.400 0.050 0.000 2.104 222 D HA -0.138 4.501 4.640 -0.002 0.000 0.194 222 D C 1.609 177.940 176.300 0.051 0.000 0.994 222 D CA 1.361 55.401 54.000 0.067 0.000 0.830 222 D CB -0.190 40.670 40.800 0.101 0.000 0.959 222 D HN 0.372 nan 8.370 nan 0.000 0.452 223 I N -0.018 120.545 120.570 -0.013 0.000 2.830 223 I HA -0.021 4.148 4.170 -0.002 0.000 0.263 223 I C 1.756 177.989 176.117 0.193 0.000 1.230 223 I CA 0.449 61.664 61.300 -0.141 0.000 1.480 223 I CB -0.129 37.459 38.000 -0.686 0.000 1.095 223 I HN -0.043 nan 8.210 nan 0.000 0.455 224 A N -0.679 122.297 122.820 0.259 0.000 2.167 224 A HA -0.078 4.241 4.320 -0.002 0.000 0.214 224 A C 1.070 178.753 177.584 0.165 0.000 1.151 224 A CA 0.354 52.560 52.037 0.283 0.000 0.735 224 A CB -0.660 18.473 19.000 0.223 0.000 0.802 224 A HN 0.442 nan 8.150 nan 0.000 0.467 225 D N -0.029 120.455 120.400 0.140 0.000 2.383 225 D HA 0.413 5.053 4.640 -0.002 0.000 0.252 225 D C 1.157 177.560 176.300 0.172 0.000 1.166 225 D CA 0.590 54.662 54.000 0.120 0.000 0.879 225 D CB 1.221 42.079 40.800 0.096 0.000 1.164 225 D HN 0.106 nan 8.370 nan 0.000 0.462 226 A N 4.137 127.038 122.820 0.135 0.000 2.015 226 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 226 A C 1.682 179.365 177.584 0.164 0.000 1.163 226 A CA 1.051 53.171 52.037 0.137 0.000 0.646 226 A CB -0.135 18.885 19.000 0.035 0.000 0.806 226 A HN 0.597 nan 8.150 nan 0.000 0.448 227 D N -0.209 120.271 120.400 0.133 0.000 2.144 227 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 227 D C 2.042 178.445 176.300 0.170 0.000 0.978 227 D CA 1.314 55.394 54.000 0.133 0.000 0.833 227 D CB -0.345 40.513 40.800 0.098 0.000 0.961 227 D HN 0.235 nan 8.370 nan 0.000 0.470 228 V N 0.675 120.692 119.914 0.171 0.000 2.270 228 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 228 V C 2.168 178.403 176.094 0.234 0.000 1.043 228 V CA 1.238 63.638 62.300 0.167 0.000 1.014 228 V CB -0.666 31.223 31.823 0.110 0.000 0.645 228 V HN 0.146 nan 8.190 nan 0.000 0.447 229 F N 0.903 120.903 119.950 0.084 0.000 2.063 229 F HA -0.338 4.189 4.527 -0.001 0.000 0.298 229 F C 2.657 178.585 175.800 0.212 0.000 1.109 229 F CA 2.156 60.240 58.000 0.139 0.000 1.212 229 F CB 0.028 39.107 39.000 0.132 0.000 0.973 229 F HN 0.182 nan 8.300 nan 0.000 0.480 230 E N 0.949 121.405 120.200 0.427 0.000 2.049 230 E HA -0.251 4.098 4.350 -0.002 0.000 0.198 230 E C 2.026 178.772 176.600 0.242 0.000 1.007 230 E CA 1.816 58.386 56.400 0.283 0.000 0.809 230 E CB -0.273 29.548 29.700 0.202 0.000 0.749 230 E HN 0.294 nan 8.360 nan 0.000 0.450 231 K N -1.008 119.532 120.400 0.234 0.000 2.097 231 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 231 K C 2.078 178.816 176.600 0.230 0.000 1.049 231 K CA 1.287 57.689 56.287 0.192 0.000 0.933 231 K CB -0.448 32.159 32.500 0.179 0.000 0.717 231 K HN 0.285 nan 8.250 nan 0.000 0.442 232 W N 1.899 123.255 121.300 0.094 0.000 2.355 232 W HA -0.143 4.516 4.660 -0.002 0.000 0.309 232 W C 1.610 178.141 176.519 0.020 0.000 1.206 232 W CA 1.192 58.580 57.345 0.070 0.000 1.284 232 W CB -0.472 29.014 29.460 0.043 0.000 1.145 232 W HN -0.086 nan 8.180 nan 0.000 0.502 233 L N 0.342 121.609 121.223 0.074 0.000 2.079 233 L HA -0.284 4.056 4.340 -0.002 0.000 0.210 233 L C 2.620 179.351 176.870 -0.231 0.000 1.081 233 L CA 1.653 56.349 54.840 -0.239 0.000 0.752 233 L CB -0.977 41.004 42.059 -0.131 0.000 0.896 233 L HN 0.102 nan 8.230 nan 0.000 0.433 234 Q N -0.891 118.861 119.800 -0.079 0.000 2.124 234 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 234 Q C 2.297 178.223 176.000 -0.124 0.000 0.977 234 Q CA 1.360 57.122 55.803 -0.068 0.000 0.850 234 Q CB 0.018 28.756 28.738 -0.001 0.000 0.901 234 Q HN 0.382 nan 8.270 nan 0.000 0.429 235 V N 0.522 120.358 119.914 -0.129 0.000 2.426 235 V HA -0.126 3.993 4.120 -0.002 0.000 0.242 235 V C 1.804 177.754 176.094 -0.242 0.000 1.036 235 V CA 1.370 63.588 62.300 -0.136 0.000 1.044 235 V CB -0.090 31.695 31.823 -0.064 0.000 0.688 235 V HN 0.236 nan 8.190 nan 0.000 0.462 236 E N 0.467 120.413 120.200 -0.424 0.000 2.318 236 E HA 0.172 4.521 4.350 -0.002 0.000 0.193 236 E C 1.308 177.580 176.600 -0.547 0.000 0.998 236 E CA 0.776 56.852 56.400 -0.539 0.000 0.859 236 E CB 0.076 29.210 29.700 -0.944 0.000 0.812 236 E HN 0.464 nan 8.360 nan 0.000 0.492 237 A N 1.626 124.116 122.820 -0.549 0.000 3.245 237 A HA 0.451 4.770 4.320 -0.002 0.000 0.282 237 A C -0.131 177.253 177.584 -0.333 0.000 1.417 237 A CA -0.147 51.565 52.037 -0.543 0.000 1.149 237 A CB -0.507 17.992 19.000 -0.835 0.000 1.155 237 A HN 0.037 nan 8.150 nan 0.000 0.602 238 L N 1.315 122.342 121.223 -0.326 0.000 2.431 238 L HA 0.442 4.781 4.340 -0.002 0.000 0.266 238 L C -2.434 174.285 176.870 -0.252 0.000 0.978 238 L CA -2.296 52.378 54.840 -0.276 0.000 0.822 238 L CB 3.145 45.023 42.059 -0.300 0.000 1.310 238 L HN 0.213 nan 8.230 nan 0.000 0.409 239 P HA 0.013 nan 4.420 nan 0.000 0.269 239 P C -0.060 177.227 177.300 -0.020 0.000 1.217 239 P CA -0.045 62.989 63.100 -0.111 0.000 0.783 239 P CB 0.585 32.308 31.700 0.038 0.000 0.898 240 Y N 0.136 120.530 120.300 0.156 0.000 2.200 240 Y HA 0.002 4.551 4.550 -0.001 0.000 0.290 240 Y C 1.488 177.610 175.900 0.370 0.000 1.137 240 Y CA 1.471 59.700 58.100 0.214 0.000 1.163 240 Y CB -0.282 38.268 38.460 0.150 0.000 0.988 240 Y HN 0.231 nan 8.280 nan 0.000 0.518 241 F N 0.167 120.275 119.950 0.264 0.000 2.706 241 F HA 0.549 5.075 4.527 -0.001 0.000 0.365 241 F C 0.329 176.199 175.800 0.115 0.000 1.469 241 F CA -1.348 56.766 58.000 0.190 0.000 1.110 241 F CB -0.177 38.931 39.000 0.180 0.000 1.893 241 F HN -0.097 nan 8.300 nan 0.000 0.573 242 G N 1.045 109.844 108.800 -0.001 0.000 2.563 242 G HA2 0.364 4.323 3.960 -0.002 0.000 0.283 242 G HA3 0.364 4.323 3.960 -0.002 0.000 0.283 242 G C -0.836 173.906 174.900 -0.263 0.000 1.309 242 G CA -0.394 44.649 45.100 -0.095 0.000 1.022 242 G HN 0.341 nan 8.290 nan 0.000 0.501 243 E N -1.103 119.004 120.200 -0.155 0.000 2.266 243 E HA 0.456 4.805 4.350 -0.002 0.000 0.277 243 E C -0.466 176.078 176.600 -0.094 0.000 1.018 243 E CA -0.535 55.782 56.400 -0.138 0.000 0.840 243 E CB 1.267 30.944 29.700 -0.039 0.000 1.082 243 E HN 0.337 nan 8.360 nan 0.000 0.395 244 I N 3.129 123.604 120.570 -0.159 0.000 2.577 244 I HA 0.447 4.616 4.170 -0.002 0.000 0.305 244 I C -1.025 175.013 176.117 -0.130 0.000 0.986 244 I CA -0.235 60.971 61.300 -0.157 0.000 1.189 244 I CB 0.947 38.752 38.000 -0.324 0.000 1.355 244 I HN 0.832 nan 8.210 nan 0.000 0.476 245 D N 2.648 122.989 120.400 -0.098 0.000 2.865 245 D HA 0.228 4.867 4.640 -0.002 0.000 0.343 245 D C 0.494 176.750 176.300 -0.074 0.000 1.372 245 D CA -0.086 53.831 54.000 -0.138 0.000 0.862 245 D CB 0.456 41.318 40.800 0.103 0.000 1.425 245 D HN 0.487 nan 8.370 nan 0.000 0.501 246 G N -0.377 108.389 108.800 -0.057 0.000 2.446 246 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 246 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 246 G C 1.406 176.325 174.900 0.032 0.000 1.168 246 G CA 1.962 47.047 45.100 -0.024 0.000 0.771 246 G HN 0.842 nan 8.290 nan 0.000 0.551 247 S N -0.755 114.957 115.700 0.019 0.000 2.440 247 S HA 0.014 4.483 4.470 -0.002 0.000 0.238 247 S C 1.767 176.395 174.600 0.046 0.000 1.010 247 S CA 1.510 59.716 58.200 0.011 0.000 0.972 247 S CB 0.126 63.329 63.200 0.006 0.000 0.774 247 S HN 0.204 nan 8.310 nan 0.000 0.501 248 V N -0.519 119.451 119.914 0.093 0.000 3.451 248 V HA 0.327 4.446 4.120 -0.002 0.000 0.288 248 V C 1.098 177.320 176.094 0.214 0.000 1.502 248 V CA -0.159 62.212 62.300 0.118 0.000 1.026 248 V CB -0.026 31.875 31.823 0.130 0.000 0.840 248 V HN 0.473 nan 8.190 nan 0.000 0.437 249 F N 2.314 122.298 119.950 0.056 0.000 2.126 249 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 249 F C 2.185 178.040 175.800 0.092 0.000 1.096 249 F CA 2.246 60.286 58.000 0.066 0.000 1.255 249 F CB -0.429 38.545 39.000 -0.044 0.000 0.997 249 F HN 0.185 nan 8.300 nan 0.000 0.479 250 A N -0.198 122.640 122.820 0.030 0.000 1.972 250 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 250 A C 2.117 179.630 177.584 -0.118 0.000 1.169 250 A CA 1.746 53.737 52.037 -0.076 0.000 0.635 250 A CB -0.761 18.252 19.000 0.021 0.000 0.810 250 A HN 0.636 nan 8.150 nan 0.000 0.446 251 Q N -1.678 118.062 119.800 -0.100 0.000 2.079 251 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 251 Q C 1.849 177.679 176.000 -0.283 0.000 0.974 251 Q CA 1.769 57.467 55.803 -0.176 0.000 0.840 251 Q CB -0.332 28.280 28.738 -0.211 0.000 0.898 251 Q HN 0.858 nan 8.270 nan 0.000 0.430 252 Y N -0.138 120.042 120.300 -0.200 0.000 2.242 252 Y HA -0.190 4.359 4.550 -0.001 0.000 0.291 252 Y C 2.343 178.074 175.900 -0.280 0.000 1.137 252 Y CA 0.777 58.736 58.100 -0.235 0.000 1.181 252 Y CB -0.145 38.149 38.460 -0.277 0.000 0.989 252 Y HN -0.095 nan 8.280 nan 0.000 0.527 253 V N -0.000 119.757 119.914 -0.261 0.000 2.407 253 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 253 V C 1.823 177.835 176.094 -0.136 0.000 1.055 253 V CA 2.036 64.182 62.300 -0.258 0.000 1.049 253 V CB -0.501 31.108 31.823 -0.357 0.000 0.662 253 V HN 0.402 nan 8.190 nan 0.000 0.455 254 E N 0.580 120.709 120.200 -0.119 0.000 2.274 254 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 254 E C 2.289 178.857 176.600 -0.053 0.000 0.996 254 E CA 1.116 57.477 56.400 -0.066 0.000 0.840 254 E CB -0.161 29.513 29.700 -0.043 0.000 0.772 254 E HN 0.772 nan 8.360 nan 0.000 0.491 255 S N -0.398 115.255 115.700 -0.079 0.000 2.419 255 S HA -0.103 4.366 4.470 -0.002 0.000 0.235 255 S C 1.858 176.443 174.600 -0.025 0.000 1.019 255 S CA 0.857 59.023 58.200 -0.058 0.000 0.982 255 S CB -0.329 62.828 63.200 -0.070 0.000 0.789 255 S HN 0.398 nan 8.310 nan 0.000 0.490 256 G N 0.336 109.119 108.800 -0.029 0.000 2.159 256 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.256 256 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.256 256 G C -0.133 174.765 174.900 -0.003 0.000 0.977 256 G CA 0.424 45.516 45.100 -0.013 0.000 0.652 256 G HN 0.583 nan 8.290 nan 0.000 0.531 257 L N 0.307 121.527 121.223 -0.005 0.000 2.333 257 L HA 0.565 4.904 4.340 -0.002 0.000 0.269 257 L C -2.011 174.861 176.870 0.005 0.000 1.010 257 L CA -2.621 52.229 54.840 0.016 0.000 0.818 257 L CB 1.872 43.947 42.059 0.026 0.000 1.306 257 L HN -0.169 nan 8.230 nan 0.000 0.430 258 P HA 0.061 nan 4.420 nan 0.000 0.268 258 P C -1.120 176.115 177.300 -0.108 0.000 1.208 258 P CA -0.237 62.867 63.100 0.007 0.000 0.777 258 P CB 0.509 32.296 31.700 0.145 0.000 0.875 259 L N 2.072 123.210 121.223 -0.140 0.000 2.343 259 L HA 0.603 4.942 4.340 -0.002 0.000 0.278 259 L C 0.092 176.820 176.870 -0.238 0.000 0.996 259 L CA -0.230 54.466 54.840 -0.240 0.000 0.831 259 L CB 0.920 42.829 42.059 -0.250 0.000 1.232 259 L HN 0.445 nan 8.230 nan 0.000 0.413 260 G N 3.871 112.462 108.800 -0.349 0.000 2.339 260 G HA2 0.402 4.361 3.960 -0.002 0.000 0.287 260 G HA3 0.402 4.361 3.960 -0.002 0.000 0.287 260 G C -1.466 173.462 174.900 0.047 0.000 1.163 260 G CA -0.105 44.958 45.100 -0.063 0.000 0.872 260 G HN 0.478 nan 8.290 nan 0.000 0.464 261 Y N 1.278 121.652 120.300 0.124 0.000 2.335 261 Y HA 0.396 4.945 4.550 -0.002 0.000 0.338 261 Y C 0.004 176.071 175.900 0.277 0.000 0.977 261 Y CA -0.901 57.265 58.100 0.109 0.000 1.114 261 Y CB 2.316 40.816 38.460 0.067 0.000 1.182 261 Y HN 0.441 nan 8.280 nan 0.000 0.463 262 L N 4.962 126.340 121.223 0.258 0.000 2.262 262 L HA 0.529 4.868 4.340 -0.002 0.000 0.288 262 L C -1.442 175.544 176.870 0.194 0.000 1.035 262 L CA -0.284 54.672 54.840 0.194 0.000 0.820 262 L CB -0.260 41.704 42.059 -0.158 0.000 1.204 262 L HN 0.378 nan 8.230 nan 0.000 0.424 263 F N 5.871 125.939 119.950 0.196 0.000 2.438 263 F HA 0.383 4.909 4.527 -0.001 0.000 0.356 263 F C -0.063 175.806 175.800 0.116 0.000 1.099 263 F CA 0.131 58.184 58.000 0.087 0.000 1.185 263 F CB 0.409 39.474 39.000 0.107 0.000 1.115 263 F HN 0.473 nan 8.300 nan 0.000 0.526 264 Y N 0.705 121.055 120.300 0.084 0.000 2.536 264 Y HA 0.489 5.038 4.550 -0.002 0.000 0.347 264 Y C -0.149 175.770 175.900 0.031 0.000 1.000 264 Y CA -1.642 56.512 58.100 0.091 0.000 1.051 264 Y CB 0.989 39.503 38.460 0.089 0.000 1.259 264 Y HN 0.476 nan 8.280 nan 0.000 0.468 265 N N -0.167 118.616 118.700 0.139 0.000 2.205 265 N HA 0.190 4.929 4.740 -0.002 0.000 0.201 265 N C -1.579 174.016 175.510 0.142 0.000 1.128 265 N CA 0.151 53.223 53.050 0.035 0.000 0.867 265 N CB 0.328 38.885 38.487 0.115 0.000 0.996 265 N HN 0.819 nan 8.380 nan 0.000 0.503 266 D N -2.945 117.658 120.400 0.340 0.000 2.685 266 D HA 0.189 4.828 4.640 -0.002 0.000 0.236 266 D C -0.046 176.445 176.300 0.318 0.000 1.233 266 D CA -0.712 53.464 54.000 0.294 0.000 0.760 266 D CB 0.853 41.755 40.800 0.170 0.000 1.410 266 D HN -0.256 nan 8.370 nan 0.000 0.439 267 E N 0.077 120.396 120.200 0.198 0.000 2.118 267 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 267 E C 1.425 178.046 176.600 0.034 0.000 0.992 267 E CA 1.936 58.371 56.400 0.057 0.000 0.804 267 E CB 0.026 29.756 29.700 0.050 0.000 0.741 267 E HN 0.682 nan 8.360 nan 0.000 0.458 268 E N 0.095 120.338 120.200 0.073 0.000 2.150 268 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 268 E C 2.014 178.666 176.600 0.087 0.000 0.985 268 E CA 1.191 57.629 56.400 0.064 0.000 0.814 268 E CB -0.225 29.512 29.700 0.061 0.000 0.752 268 E HN 0.320 nan 8.360 nan 0.000 0.466 269 E N 0.861 121.149 120.200 0.146 0.000 2.072 269 E HA -0.166 4.183 4.350 -0.002 0.000 0.190 269 E C 2.113 178.890 176.600 0.295 0.000 0.982 269 E CA 0.457 56.997 56.400 0.233 0.000 0.803 269 E CB 0.022 29.906 29.700 0.307 0.000 0.755 269 E HN 0.238 nan 8.360 nan 0.000 0.453 270 L N 2.042 123.345 121.223 0.134 0.000 2.012 270 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 270 L C 2.245 179.184 176.870 0.115 0.000 1.073 270 L CA 2.377 57.216 54.840 -0.002 0.000 0.748 270 L CB -0.772 40.926 42.059 -0.603 0.000 0.891 270 L HN 0.144 nan 8.230 nan 0.000 0.431 271 E N 0.027 120.254 120.200 0.044 0.000 2.209 271 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 271 E C 1.925 178.545 176.600 0.034 0.000 0.993 271 E CA 1.695 58.121 56.400 0.044 0.000 0.819 271 E CB -0.208 29.503 29.700 0.019 0.000 0.745 271 E HN 0.700 nan 8.360 nan 0.000 0.477 272 E N -1.290 118.909 120.200 -0.001 0.000 2.152 272 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 272 E C 1.368 177.804 176.600 -0.272 0.000 0.983 272 E CA 1.031 57.320 56.400 -0.186 0.000 0.818 272 E CB -0.135 29.351 29.700 -0.358 0.000 0.758 272 E HN 0.484 nan 8.360 nan 0.000 0.467 273 Y N 0.527 120.916 120.300 0.148 0.000 2.510 273 Y HA 0.093 4.642 4.550 -0.002 0.000 0.273 273 Y C 1.981 178.019 175.900 0.230 0.000 1.119 273 Y CA 0.161 58.399 58.100 0.230 0.000 1.286 273 Y CB 0.238 38.943 38.460 0.409 0.000 1.061 273 Y HN -0.144 nan 8.280 nan 0.000 0.542 274 K N 0.416 121.013 120.400 0.329 0.000 2.044 274 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 274 K C -0.795 175.878 176.600 0.123 0.000 1.049 274 K CA 1.995 58.477 56.287 0.325 0.000 0.927 274 K CB -1.148 31.509 32.500 0.263 0.000 0.713 274 K HN 0.225 nan 8.250 nan 0.000 0.443 275 P HA -0.174 nan 4.420 nan 0.000 0.215 275 P C 1.318 178.536 177.300 -0.138 0.000 1.157 275 P CA 0.922 63.996 63.100 -0.044 0.000 0.863 275 P CB 0.072 31.739 31.700 -0.056 0.000 0.787 276 L N -1.743 119.362 121.223 -0.195 0.000 2.017 276 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 276 L C 2.186 178.721 176.870 -0.558 0.000 1.073 276 L CA 1.868 56.486 54.840 -0.371 0.000 0.745 276 L CB -1.238 40.561 42.059 -0.432 0.000 0.894 276 L HN -0.181 nan 8.230 nan 0.000 0.432 277 F N -0.519 119.099 119.950 -0.553 0.000 2.325 277 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 277 F C 2.299 177.663 175.800 -0.726 0.000 1.090 277 F CA 1.507 58.946 58.000 -0.935 0.000 1.392 277 F CB -0.666 37.289 39.000 -1.741 0.000 1.053 277 F HN 0.047 nan 8.300 nan 0.000 0.521 278 T N -0.823 113.580 114.554 -0.251 0.000 2.821 278 T HA -0.206 4.143 4.350 -0.002 0.000 0.267 278 T C 1.743 176.315 174.700 -0.213 0.000 1.046 278 T CA 1.571 63.620 62.100 -0.085 0.000 1.139 278 T CB -0.212 68.665 68.868 0.014 0.000 0.871 278 T HN 0.229 nan 8.240 nan 0.000 0.454 279 E N 1.482 121.528 120.200 -0.256 0.000 2.028 279 E HA -0.031 4.318 4.350 -0.002 0.000 0.191 279 E C 2.073 178.490 176.600 -0.304 0.000 0.988 279 E CA 1.016 57.259 56.400 -0.263 0.000 0.799 279 E CB -0.688 28.873 29.700 -0.232 0.000 0.755 279 E HN 0.423 nan 8.360 nan 0.000 0.447 280 L N 0.348 121.309 121.223 -0.437 0.000 2.043 280 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 280 L C 2.635 179.260 176.870 -0.408 0.000 1.075 280 L CA 1.381 55.908 54.840 -0.521 0.000 0.752 280 L CB -0.782 40.725 42.059 -0.920 0.000 0.891 280 L HN 0.292 nan 8.230 nan 0.000 0.432 281 A N 0.047 122.630 122.820 -0.394 0.000 1.930 281 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 281 A C 2.340 179.977 177.584 0.089 0.000 1.175 281 A CA 1.614 53.708 52.037 0.094 0.000 0.627 281 A CB -0.284 18.892 19.000 0.292 0.000 0.815 281 A HN 0.351 nan 8.150 nan 0.000 0.443 282 K N -0.320 119.956 120.400 -0.207 0.000 2.057 282 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 282 K C 2.192 178.726 176.600 -0.110 0.000 1.050 282 K CA 1.447 57.526 56.287 -0.347 0.000 0.935 282 K CB -0.157 32.016 32.500 -0.545 0.000 0.715 282 K HN 0.488 nan 8.250 nan 0.000 0.439 283 K N 1.048 121.389 120.400 -0.098 0.000 2.044 283 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 283 K C 1.030 177.652 176.600 0.037 0.000 1.049 283 K CA 1.544 57.806 56.287 -0.042 0.000 0.927 283 K CB 0.090 32.550 32.500 -0.067 0.000 0.713 283 K HN 0.070 nan 8.250 nan 0.000 0.443 284 N N 0.934 119.702 118.700 0.112 0.000 2.238 284 N HA -0.018 4.721 4.740 -0.002 0.000 0.222 284 N C -0.514 175.115 175.510 0.199 0.000 1.133 284 N CA -0.081 53.078 53.050 0.182 0.000 0.854 284 N CB 0.517 39.190 38.487 0.310 0.000 1.041 284 N HN 0.047 nan 8.380 nan 0.000 0.510 285 R N 0.858 121.467 120.500 0.181 0.000 2.421 285 R HA 0.285 4.624 4.340 -0.002 0.000 0.305 285 R C 1.118 177.491 176.300 0.122 0.000 1.039 285 R CA 0.993 57.207 56.100 0.189 0.000 1.003 285 R CB -0.574 29.875 30.300 0.248 0.000 0.959 285 R HN 0.327 nan 8.270 nan 0.000 0.427 286 G N 2.777 111.638 108.800 0.101 0.000 2.278 286 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.210 286 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.210 286 G C 0.006 174.950 174.900 0.074 0.000 1.000 286 G CA 0.100 45.244 45.100 0.074 0.000 0.635 286 G HN 0.470 nan 8.290 nan 0.000 0.495 287 L N 0.167 121.448 121.223 0.097 0.000 2.600 287 L HA 0.723 5.062 4.340 -0.002 0.000 0.213 287 L C 1.155 178.090 176.870 0.108 0.000 1.045 287 L CA 2.154 57.051 54.840 0.096 0.000 0.863 287 L CB 0.054 42.179 42.059 0.109 0.000 1.189 287 L HN 0.658 nan 8.230 nan 0.000 0.484 288 M N -3.048 116.621 119.600 0.115 0.000 2.880 288 M HA 0.462 4.941 4.480 -0.002 0.000 0.269 288 M C -1.546 174.755 176.300 0.002 0.000 1.248 288 M CA -0.697 54.620 55.300 0.028 0.000 0.821 288 M CB 2.057 34.635 32.600 -0.037 0.000 1.650 288 M HN -0.249 nan 8.290 nan 0.000 0.479 289 N N -0.060 118.565 118.700 -0.125 0.000 2.471 289 N HA 0.776 5.515 4.740 -0.002 0.000 0.288 289 N C -1.948 173.331 175.510 -0.384 0.000 1.220 289 N CA -0.218 52.811 53.050 -0.035 0.000 0.893 289 N CB 1.916 40.508 38.487 0.176 0.000 1.256 289 N HN 0.571 nan 8.380 nan 0.000 0.534 290 F N 0.055 120.118 119.950 0.188 0.000 2.561 290 F HA 0.440 4.966 4.527 -0.002 0.000 0.313 290 F C -0.036 175.897 175.800 0.223 0.000 1.126 290 F CA -0.910 57.231 58.000 0.234 0.000 0.918 290 F CB 1.685 40.888 39.000 0.338 0.000 1.199 290 F HN 0.087 nan 8.300 nan 0.000 0.444 291 V N -0.608 119.390 119.914 0.140 0.000 3.007 291 V HA 0.867 4.986 4.120 -0.002 0.000 0.311 291 V C -0.454 175.485 176.094 -0.258 0.000 1.120 291 V CA -1.127 61.023 62.300 -0.250 0.000 0.980 291 V CB 1.441 32.875 31.823 -0.647 0.000 1.033 291 V HN 0.762 nan 8.190 nan 0.000 0.429 292 S N 3.005 118.332 115.700 -0.623 0.000 2.578 292 S HA 0.849 5.318 4.470 -0.002 0.000 0.283 292 S C -0.530 173.984 174.600 -0.143 0.000 1.195 292 S CA -0.573 57.397 58.200 -0.383 0.000 1.050 292 S CB 1.580 64.413 63.200 -0.610 0.000 1.012 292 S HN 1.332 nan 8.310 nan 0.000 0.511 293 I N 1.568 122.121 120.570 -0.028 0.000 2.586 293 I HA 0.286 4.455 4.170 -0.002 0.000 0.288 293 I C -1.530 174.331 176.117 -0.427 0.000 1.147 293 I CA -0.518 60.646 61.300 -0.228 0.000 1.047 293 I CB 1.794 39.481 38.000 -0.522 0.000 1.244 293 I HN 0.731 nan 8.210 nan 0.000 0.429 294 D N 6.249 126.418 120.400 -0.385 0.000 2.346 294 D HA 0.237 4.876 4.640 -0.002 0.000 0.260 294 D C 0.896 176.884 176.300 -0.519 0.000 1.252 294 D CA 0.423 53.937 54.000 -0.810 0.000 0.895 294 D CB 1.945 42.501 40.800 -0.407 0.000 1.097 294 D HN 0.681 nan 8.370 nan 0.000 0.489 295 A N 5.273 127.707 122.820 -0.643 0.000 1.933 295 A HA -0.209 4.111 4.320 -0.002 0.000 0.218 295 A C 2.087 179.420 177.584 -0.419 0.000 1.175 295 A CA 1.196 52.854 52.037 -0.632 0.000 0.628 295 A CB -0.134 18.174 19.000 -1.153 0.000 0.814 295 A HN 0.622 nan 8.150 nan 0.000 0.444 296 R N -0.133 120.167 120.500 -0.332 0.000 2.096 296 R HA -0.155 4.185 4.340 -0.002 0.000 0.240 296 R C 2.057 178.204 176.300 -0.254 0.000 1.139 296 R CA 1.994 57.965 56.100 -0.215 0.000 0.952 296 R CB -0.321 29.882 30.300 -0.163 0.000 0.854 296 R HN 0.349 nan 8.270 nan 0.000 0.436 297 K N -0.810 119.367 120.400 -0.372 0.000 2.062 297 K HA 0.030 4.349 4.320 -0.002 0.000 0.205 297 K C 0.936 177.108 176.600 -0.714 0.000 1.051 297 K CA 1.281 57.197 56.287 -0.619 0.000 0.941 297 K CB 0.187 32.170 32.500 -0.861 0.000 0.719 297 K HN 0.144 nan 8.250 nan 0.000 0.440 298 F N -1.368 118.488 119.950 -0.156 0.000 2.775 298 F HA 0.273 4.799 4.527 -0.002 0.000 0.313 298 F C 1.632 177.454 175.800 0.037 0.000 1.121 298 F CA -0.530 57.416 58.000 -0.090 0.000 1.206 298 F CB 0.630 39.532 39.000 -0.163 0.000 1.052 298 F HN 0.022 nan 8.300 nan 0.000 0.524 299 G N 1.319 110.167 108.800 0.079 0.000 2.556 299 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.220 299 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.220 299 G C 1.670 176.729 174.900 0.266 0.000 1.156 299 G CA 1.245 46.411 45.100 0.110 0.000 0.766 299 G HN 0.212 nan 8.290 nan 0.000 0.583 300 R N -0.343 120.265 120.500 0.181 0.000 2.224 300 R HA -0.221 4.118 4.340 -0.002 0.000 0.255 300 R C 2.242 178.616 176.300 0.122 0.000 1.130 300 R CA 1.726 57.901 56.100 0.126 0.000 0.957 300 R CB -1.510 28.860 30.300 0.118 0.000 0.907 300 R HN 0.631 nan 8.270 nan 0.000 0.446 301 H N -0.036 119.098 119.070 0.107 0.000 2.541 301 H HA -0.027 4.528 4.556 -0.002 0.000 0.289 301 H C 1.663 176.975 175.328 -0.027 0.000 1.054 301 H CA 1.080 57.154 56.048 0.043 0.000 1.250 301 H CB 0.140 29.941 29.762 0.065 0.000 1.369 301 H HN 0.372 nan 8.280 nan 0.000 0.578 302 A N 0.219 122.990 122.820 -0.081 0.000 1.873 302 A HA -0.087 4.232 4.320 -0.002 0.000 0.215 302 A C 2.776 180.159 177.584 -0.336 0.000 1.186 302 A CA 1.312 53.122 52.037 -0.379 0.000 0.616 302 A CB -1.125 17.602 19.000 -0.454 0.000 0.823 302 A HN 0.514 nan 8.150 nan 0.000 0.442 303 G N 0.068 108.716 108.800 -0.252 0.000 2.450 303 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.220 303 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.220 303 G C 1.312 176.043 174.900 -0.281 0.000 1.130 303 G CA 1.104 46.060 45.100 -0.240 0.000 0.760 303 G HN 0.528 nan 8.290 nan 0.000 0.557 304 N N 0.473 118.970 118.700 -0.338 0.000 2.289 304 N HA -0.027 4.712 4.740 -0.002 0.000 0.184 304 N C 1.846 177.053 175.510 -0.505 0.000 1.016 304 N CA 0.578 53.373 53.050 -0.424 0.000 0.872 304 N CB -0.201 37.944 38.487 -0.570 0.000 0.973 304 N HN 0.326 nan 8.380 nan 0.000 0.433 305 L N 1.323 122.232 121.223 -0.524 0.000 2.629 305 L HA 0.091 4.430 4.340 -0.002 0.000 0.230 305 L C -0.210 176.446 176.870 -0.355 0.000 1.151 305 L CA -0.202 54.349 54.840 -0.482 0.000 0.924 305 L CB -0.829 40.961 42.059 -0.447 0.000 1.137 305 L HN 0.166 nan 8.230 nan 0.000 0.457 306 N N -0.532 117.979 118.700 -0.315 0.000 2.698 306 N HA -0.245 4.494 4.740 -0.002 0.000 0.258 306 N C -0.430 174.937 175.510 -0.239 0.000 0.978 306 N CA 1.071 53.969 53.050 -0.253 0.000 0.777 306 N CB -1.310 37.049 38.487 -0.214 0.000 0.907 306 N HN 0.217 nan 8.380 nan 0.000 0.543 307 M N -0.589 118.846 119.600 -0.276 0.000 2.705 307 M HA 0.395 4.874 4.480 -0.002 0.000 0.311 307 M C 0.816 176.924 176.300 -0.321 0.000 1.214 307 M CA -0.668 54.459 55.300 -0.288 0.000 0.920 307 M CB 1.387 33.788 32.600 -0.332 0.000 1.687 307 M HN 0.105 nan 8.290 nan 0.000 0.481 308 K N 0.656 120.845 120.400 -0.350 0.000 2.126 308 K HA 0.207 4.526 4.320 -0.002 0.000 0.257 308 K C -0.283 175.949 176.600 -0.613 0.000 1.007 308 K CA -0.291 55.743 56.287 -0.421 0.000 0.928 308 K CB 0.631 32.879 32.500 -0.419 0.000 1.013 308 K HN 0.491 nan 8.250 nan 0.000 0.473 309 E N 2.616 122.427 120.200 -0.648 0.000 1.892 309 E HA 0.003 4.352 4.350 -0.002 0.000 0.271 309 E C -0.935 174.832 176.600 -1.389 0.000 1.146 309 E CA 0.052 55.887 56.400 -0.942 0.000 1.096 309 E CB 0.196 29.688 29.700 -0.347 0.000 1.155 309 E HN 0.250 nan 8.360 nan 0.000 0.458 310 Q N 2.258 121.057 119.800 -1.668 0.000 2.350 310 Q HA 0.360 4.699 4.340 -0.002 0.000 0.255 310 Q C -1.095 174.421 176.000 -0.808 0.000 0.951 310 Q CA -0.345 54.747 55.803 -1.185 0.000 0.751 310 Q CB 1.282 29.393 28.738 -1.046 0.000 1.296 310 Q HN 0.288 nan 8.270 nan 0.000 0.453 311 F N 2.390 122.360 119.950 0.033 0.000 2.546 311 F HA 0.592 5.119 4.527 -0.001 0.000 0.320 311 F C -2.025 173.865 175.800 0.151 0.000 1.076 311 F CA -2.462 55.587 58.000 0.081 0.000 0.928 311 F CB 1.437 40.494 39.000 0.094 0.000 1.189 311 F HN 0.303 nan 8.300 nan 0.000 0.465 312 P HA 0.358 nan 4.420 nan 0.000 0.274 312 P C -1.350 176.117 177.300 0.279 0.000 1.237 312 P CA -0.265 63.044 63.100 0.348 0.000 0.793 312 P CB 1.498 33.305 31.700 0.179 0.000 0.977 313 L N -0.755 120.675 121.223 0.344 0.000 2.415 313 L HA 0.785 5.124 4.340 -0.002 0.000 0.256 313 L C -1.366 175.749 176.870 0.407 0.000 1.010 313 L CA -1.099 53.894 54.840 0.254 0.000 0.826 313 L CB 1.757 43.854 42.059 0.064 0.000 1.405 313 L HN 0.183 nan 8.230 nan 0.000 0.410 314 F N 1.800 121.872 119.950 0.204 0.000 2.477 314 F HA 0.918 5.444 4.527 -0.002 0.000 0.335 314 F C -0.532 175.405 175.800 0.229 0.000 1.130 314 F CA -0.477 57.684 58.000 0.268 0.000 0.948 314 F CB 1.397 40.585 39.000 0.314 0.000 1.154 314 F HN 0.999 nan 8.300 nan 0.000 0.439 315 A N 6.620 129.204 122.820 -0.393 0.000 2.454 315 A HA 0.855 5.174 4.320 -0.002 0.000 0.302 315 A C -1.559 175.733 177.584 -0.487 0.000 1.079 315 A CA -0.694 51.104 52.037 -0.398 0.000 0.731 315 A CB 1.282 20.220 19.000 -0.104 0.000 1.299 315 A HN 0.688 nan 8.150 nan 0.000 0.413 316 I N 1.467 121.826 120.570 -0.351 0.000 2.433 316 I HA 0.330 4.499 4.170 -0.002 0.000 0.292 316 I C -0.797 175.335 176.117 0.025 0.000 1.001 316 I CA -0.522 60.615 61.300 -0.271 0.000 1.119 316 I CB 1.928 39.528 38.000 -0.667 0.000 1.289 316 I HN 0.739 nan 8.210 nan 0.000 0.438 317 H N 5.380 124.448 119.070 -0.002 0.000 2.595 317 H HA 0.273 4.828 4.556 -0.002 0.000 0.313 317 H C -1.058 174.318 175.328 0.080 0.000 1.023 317 H CA -0.932 55.170 56.048 0.090 0.000 1.218 317 H CB 0.882 30.764 29.762 0.199 0.000 1.403 317 H HN 0.421 nan 8.280 nan 0.000 0.477 318 D N 4.950 125.507 120.400 0.263 0.000 2.352 318 D HA 0.017 4.656 4.640 -0.002 0.000 0.245 318 D C 0.877 177.098 176.300 -0.133 0.000 1.224 318 D CA -0.061 54.036 54.000 0.161 0.000 0.879 318 D CB 0.596 41.644 40.800 0.414 0.000 1.057 318 D HN 0.686 nan 8.370 nan 0.000 0.491 319 M N 1.548 120.944 119.600 -0.340 0.000 2.236 319 M HA -0.102 4.377 4.480 -0.002 0.000 0.266 319 M C 1.920 178.141 176.300 -0.133 0.000 1.070 319 M CA 0.960 56.002 55.300 -0.429 0.000 1.137 319 M CB 0.099 32.503 32.600 -0.328 0.000 1.378 319 M HN 0.283 nan 8.290 nan 0.000 0.426 320 T N -0.265 114.257 114.554 -0.053 0.000 2.746 320 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 320 T C 1.645 176.360 174.700 0.025 0.000 1.039 320 T CA 1.493 63.592 62.100 -0.003 0.000 1.142 320 T CB -0.161 68.718 68.868 0.017 0.000 0.866 320 T HN 0.305 nan 8.240 nan 0.000 0.444 321 E N 0.211 120.443 120.200 0.054 0.000 2.400 321 E HA 0.054 4.403 4.350 -0.002 0.000 0.195 321 E C 0.182 176.837 176.600 0.091 0.000 1.012 321 E CA 0.026 56.474 56.400 0.080 0.000 0.875 321 E CB 0.101 29.875 29.700 0.123 0.000 0.859 321 E HN 0.195 nan 8.360 nan 0.000 0.498 322 D N 0.089 120.549 120.400 0.099 0.000 2.697 322 D HA -0.164 4.475 4.640 -0.002 0.000 0.238 322 D C -1.379 175.020 176.300 0.166 0.000 1.152 322 D CA 0.313 54.427 54.000 0.190 0.000 0.666 322 D CB -0.696 40.186 40.800 0.137 0.000 1.037 322 D HN 0.037 nan 8.370 nan 0.000 0.423 323 L N 0.526 121.865 121.223 0.193 0.000 2.334 323 L HA 0.553 4.892 4.340 -0.002 0.000 0.273 323 L C 0.766 177.663 176.870 0.046 0.000 1.013 323 L CA -0.317 54.549 54.840 0.044 0.000 0.816 323 L CB 1.741 43.827 42.059 0.044 0.000 1.278 323 L HN 0.010 nan 8.230 nan 0.000 0.431 324 K N 2.643 122.855 120.400 -0.312 0.000 2.316 324 K HA 0.706 5.025 4.320 -0.002 0.000 0.251 324 K C -1.655 174.642 176.600 -0.506 0.000 0.934 324 K CA -0.538 55.591 56.287 -0.264 0.000 0.802 324 K CB 2.293 34.625 32.500 -0.281 0.000 1.171 324 K HN 0.243 nan 8.250 nan 0.000 0.426 325 Y N -0.620 119.624 120.300 -0.094 0.000 2.588 325 Y HA 0.744 5.293 4.550 -0.002 0.000 0.343 325 Y C 0.304 176.112 175.900 -0.153 0.000 1.065 325 Y CA -0.992 57.059 58.100 -0.081 0.000 1.038 325 Y CB 2.885 41.322 38.460 -0.038 0.000 1.297 325 Y HN 0.747 nan 8.280 nan 0.000 0.467 326 G N 0.537 109.370 108.800 0.055 0.000 2.523 326 G HA2 0.489 4.448 3.960 -0.002 0.000 0.291 326 G HA3 0.489 4.448 3.960 -0.002 0.000 0.291 326 G C -2.272 172.664 174.900 0.061 0.000 1.450 326 G CA -1.076 44.011 45.100 -0.022 0.000 0.790 326 G HN 0.570 nan 8.290 nan 0.000 0.496 327 L N 1.511 122.795 121.223 0.101 0.000 2.350 327 L HA 0.369 4.708 4.340 -0.002 0.000 0.275 327 L C -1.644 175.266 176.870 0.068 0.000 1.099 327 L CA -1.565 53.356 54.840 0.134 0.000 0.808 327 L CB 1.415 43.603 42.059 0.215 0.000 1.149 327 L HN 0.289 nan 8.230 nan 0.000 0.442 328 P HA 0.030 nan 4.420 nan 0.000 0.267 328 P C -1.044 176.260 177.300 0.007 0.000 1.201 328 P CA 0.079 63.194 63.100 0.024 0.000 0.775 328 P CB 0.502 32.222 31.700 0.034 0.000 0.854 329 Q N 0.225 120.007 119.800 -0.030 0.000 2.633 329 Q HA 0.530 4.869 4.340 -0.002 0.000 0.292 329 Q C -0.399 175.577 176.000 -0.040 0.000 1.089 329 Q CA -1.205 54.563 55.803 -0.058 0.000 0.811 329 Q CB 1.185 29.837 28.738 -0.143 0.000 1.472 329 Q HN 0.282 nan 8.270 nan 0.000 0.464 330 L N 1.176 122.379 121.223 -0.034 0.000 2.436 330 L HA 0.218 4.557 4.340 -0.002 0.000 0.265 330 L C 0.697 177.551 176.870 -0.028 0.000 1.168 330 L CA -0.428 54.419 54.840 0.011 0.000 0.815 330 L CB 0.678 42.802 42.059 0.108 0.000 1.109 330 L HN 0.724 nan 8.230 nan 0.000 0.462 331 S N 0.299 115.996 115.700 -0.005 0.000 2.572 331 S HA -0.059 4.410 4.470 -0.002 0.000 0.267 331 S C 0.863 175.470 174.600 0.012 0.000 1.361 331 S CA -0.193 57.998 58.200 -0.015 0.000 1.009 331 S CB 0.857 64.055 63.200 -0.004 0.000 0.888 331 S HN 0.790 nan 8.310 nan 0.000 0.553 332 E N 0.352 120.547 120.200 -0.008 0.000 2.152 332 E HA -0.175 4.175 4.350 -0.002 0.000 0.192 332 E C 1.936 178.587 176.600 0.084 0.000 0.983 332 E CA 1.055 57.472 56.400 0.029 0.000 0.818 332 E CB -0.134 29.555 29.700 -0.019 0.000 0.758 332 E HN 0.886 nan 8.360 nan 0.000 0.467 333 E N 0.241 120.466 120.200 0.042 0.000 2.023 333 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 333 E C 1.975 178.604 176.600 0.048 0.000 1.003 333 E CA 1.216 57.637 56.400 0.035 0.000 0.809 333 E CB -0.171 29.538 29.700 0.013 0.000 0.755 333 E HN 0.275 nan 8.360 nan 0.000 0.449 334 A N 0.740 123.594 122.820 0.057 0.000 1.883 334 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 334 A C 2.077 179.712 177.584 0.084 0.000 1.186 334 A CA 1.617 53.689 52.037 0.058 0.000 0.624 334 A CB -1.103 17.932 19.000 0.059 0.000 0.822 334 A HN 0.540 nan 8.150 nan 0.000 0.444 335 F N 1.290 121.219 119.950 -0.035 0.000 2.126 335 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 335 F C 1.517 177.298 175.800 -0.032 0.000 1.096 335 F CA 2.198 60.173 58.000 -0.040 0.000 1.255 335 F CB -0.232 38.728 39.000 -0.066 0.000 0.997 335 F HN 0.257 nan 8.300 nan 0.000 0.479 336 D N -0.198 120.196 120.400 -0.011 0.000 2.269 336 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 336 D C 1.284 177.510 176.300 -0.124 0.000 0.963 336 D CA 0.831 54.773 54.000 -0.095 0.000 0.864 336 D CB -0.230 40.579 40.800 0.015 0.000 0.936 336 D HN 0.359 nan 8.370 nan 0.000 0.505 337 E N 0.338 120.486 120.200 -0.087 0.000 2.405 337 E HA 0.098 4.447 4.350 -0.002 0.000 0.214 337 E C -0.339 176.204 176.600 -0.096 0.000 1.101 337 E CA -0.307 56.047 56.400 -0.076 0.000 1.254 337 E CB 0.189 29.867 29.700 -0.035 0.000 1.240 337 E HN 0.138 nan 8.360 nan 0.000 0.439 338 L N 1.697 122.812 121.223 -0.180 0.000 2.262 338 L HA 0.127 4.466 4.340 -0.002 0.000 0.288 338 L C 0.981 177.758 176.870 -0.155 0.000 1.035 338 L CA 0.005 54.744 54.840 -0.169 0.000 0.820 338 L CB 1.235 43.140 42.059 -0.256 0.000 1.204 338 L HN -0.115 nan 8.230 nan 0.000 0.424 339 S N 1.296 116.946 115.700 -0.084 0.000 2.597 339 S HA 0.314 4.783 4.470 -0.002 0.000 0.224 339 S C 0.107 174.685 174.600 -0.036 0.000 0.955 339 S CA -0.472 57.692 58.200 -0.060 0.000 0.933 339 S CB -0.334 62.843 63.200 -0.038 0.000 0.788 339 S HN 0.633 nan 8.310 nan 0.000 0.488 340 D N 1.055 121.437 120.400 -0.031 0.000 2.527 340 D HA 0.376 5.015 4.640 -0.002 0.000 0.233 340 D C -0.889 175.427 176.300 0.026 0.000 1.063 340 D CA -0.668 53.335 54.000 0.005 0.000 0.880 340 D CB 1.519 42.331 40.800 0.019 0.000 1.457 340 D HN -0.055 nan 8.370 nan 0.000 0.475 341 K N 0.696 121.130 120.400 0.056 0.000 2.448 341 K HA 0.213 4.532 4.320 -0.002 0.000 0.278 341 K C -0.054 176.616 176.600 0.117 0.000 1.009 341 K CA 0.058 56.404 56.287 0.097 0.000 0.995 341 K CB 0.260 32.825 32.500 0.109 0.000 0.917 341 K HN 0.281 nan 8.250 nan 0.000 0.481 342 I N 3.125 123.790 120.570 0.159 0.000 2.529 342 I HA 0.064 4.233 4.170 -0.002 0.000 0.284 342 I C -0.144 176.092 176.117 0.198 0.000 1.082 342 I CA -0.491 60.914 61.300 0.174 0.000 1.406 342 I CB 0.622 38.742 38.000 0.200 0.000 1.405 342 I HN 0.253 nan 8.210 nan 0.000 0.548 343 V N 5.167 125.192 119.914 0.185 0.000 2.604 343 V HA 0.511 4.630 4.120 -0.002 0.000 0.305 343 V C -0.581 175.652 176.094 0.231 0.000 1.043 343 V CA -1.030 61.412 62.300 0.236 0.000 0.888 343 V CB 1.630 33.564 31.823 0.184 0.000 0.995 343 V HN 0.323 nan 8.190 nan 0.000 0.429 344 L N 4.005 125.421 121.223 0.320 0.000 2.290 344 L HA 0.472 4.811 4.340 -0.002 0.000 0.284 344 L C 0.700 177.736 176.870 0.277 0.000 1.078 344 L CA 0.076 55.085 54.840 0.283 0.000 0.815 344 L CB 0.385 42.608 42.059 0.274 0.000 1.162 344 L HN 0.710 nan 8.230 nan 0.000 0.435 345 E N 2.013 122.312 120.200 0.165 0.000 2.316 345 E HA 0.102 4.451 4.350 -0.002 0.000 0.275 345 E C 0.828 177.466 176.600 0.062 0.000 1.029 345 E CA -0.093 56.367 56.400 0.099 0.000 0.871 345 E CB 1.039 30.779 29.700 0.067 0.000 1.022 345 E HN 0.554 nan 8.360 nan 0.000 0.418 346 S N 2.910 118.617 115.700 0.011 0.000 2.381 346 S HA -0.244 4.225 4.470 -0.002 0.000 0.230 346 S C 1.639 176.189 174.600 -0.083 0.000 1.052 346 S CA 1.617 59.773 58.200 -0.073 0.000 1.068 346 S CB 0.020 63.162 63.200 -0.098 0.000 0.918 346 S HN 0.434 nan 8.310 nan 0.000 0.448 347 K N 0.462 120.839 120.400 -0.038 0.000 2.103 347 K HA 0.064 4.383 4.320 -0.002 0.000 0.204 347 K C 2.350 178.948 176.600 -0.004 0.000 1.052 347 K CA 0.890 57.159 56.287 -0.029 0.000 0.945 347 K CB -0.254 32.238 32.500 -0.012 0.000 0.722 347 K HN 0.325 nan 8.250 nan 0.000 0.443 348 A N 1.268 124.103 122.820 0.025 0.000 1.902 348 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 348 A C 2.019 179.651 177.584 0.080 0.000 1.181 348 A CA 1.300 53.376 52.037 0.066 0.000 0.623 348 A CB -0.532 18.523 19.000 0.092 0.000 0.818 348 A HN 0.224 nan 8.150 nan 0.000 0.443 349 I N -0.529 120.048 120.570 0.012 0.000 2.142 349 I HA -0.283 3.886 4.170 -0.002 0.000 0.240 349 I C 2.546 178.608 176.117 -0.092 0.000 1.078 349 I CA 1.812 63.052 61.300 -0.099 0.000 1.343 349 I CB -0.538 37.228 38.000 -0.391 0.000 1.046 349 I HN 0.410 nan 8.210 nan 0.000 0.405 350 E N 0.538 120.656 120.200 -0.135 0.000 2.070 350 E HA -0.214 4.136 4.350 -0.002 0.000 0.197 350 E C 2.313 178.916 176.600 0.005 0.000 1.004 350 E CA 1.821 58.163 56.400 -0.097 0.000 0.805 350 E CB -0.111 29.522 29.700 -0.112 0.000 0.744 350 E HN 0.377 nan 8.360 nan 0.000 0.451 351 S N 0.916 116.634 115.700 0.030 0.000 2.359 351 S HA -0.177 4.292 4.470 -0.002 0.000 0.224 351 S C 1.921 176.591 174.600 0.117 0.000 1.035 351 S CA 1.003 59.242 58.200 0.065 0.000 1.018 351 S CB -0.267 62.971 63.200 0.063 0.000 0.876 351 S HN 0.167 nan 8.310 nan 0.000 0.448 352 L N 1.944 123.270 121.223 0.173 0.000 2.093 352 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 352 L C 2.133 179.175 176.870 0.286 0.000 1.085 352 L CA 1.413 56.399 54.840 0.243 0.000 0.755 352 L CB -0.702 41.563 42.059 0.343 0.000 0.904 352 L HN 0.120 nan 8.230 nan 0.000 0.435 353 V N 0.818 120.916 119.914 0.307 0.000 2.295 353 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 353 V C 2.624 178.874 176.094 0.259 0.000 1.049 353 V CA 2.379 64.887 62.300 0.347 0.000 1.024 353 V CB -0.920 31.090 31.823 0.313 0.000 0.648 353 V HN 0.680 nan 8.190 nan 0.000 0.447 354 K N -0.226 120.270 120.400 0.159 0.000 2.155 354 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 354 K C 1.609 178.258 176.600 0.081 0.000 1.052 354 K CA 1.688 58.037 56.287 0.103 0.000 0.948 354 K CB -0.400 32.135 32.500 0.059 0.000 0.728 354 K HN 0.318 nan 8.250 nan 0.000 0.448 355 D N 1.088 121.547 120.400 0.099 0.000 2.084 355 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 355 D C 1.614 177.941 176.300 0.046 0.000 0.990 355 D CA 0.994 55.039 54.000 0.075 0.000 0.826 355 D CB -0.444 40.416 40.800 0.099 0.000 0.971 355 D HN 0.211 nan 8.370 nan 0.000 0.453 356 F N 1.126 121.043 119.950 -0.055 0.000 2.091 356 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 356 F C 1.894 177.622 175.800 -0.120 0.000 1.103 356 F CA 1.155 59.043 58.000 -0.187 0.000 1.228 356 F CB -0.222 38.635 39.000 -0.238 0.000 0.984 356 F HN -0.085 nan 8.300 nan 0.000 0.477 357 L N 0.504 121.624 121.223 -0.171 0.000 2.291 357 L HA -0.095 4.244 4.340 -0.002 0.000 0.214 357 L C 2.221 178.978 176.870 -0.188 0.000 1.120 357 L CA 1.410 56.119 54.840 -0.218 0.000 0.799 357 L CB -1.274 40.802 42.059 0.028 0.000 0.925 357 L HN 0.201 nan 8.230 nan 0.000 0.446 358 K N -0.997 119.328 120.400 -0.125 0.000 2.228 358 K HA 0.053 4.372 4.320 -0.002 0.000 0.202 358 K C 1.413 177.940 176.600 -0.121 0.000 1.051 358 K CA 0.792 57.026 56.287 -0.088 0.000 0.960 358 K CB 0.114 32.592 32.500 -0.037 0.000 0.743 358 K HN 0.425 nan 8.250 nan 0.000 0.458 359 G N 1.559 110.244 108.800 -0.192 0.000 2.213 359 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.236 359 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.236 359 G C -0.412 174.454 174.900 -0.057 0.000 0.991 359 G CA -0.034 44.977 45.100 -0.147 0.000 0.629 359 G HN 0.292 nan 8.290 nan 0.000 0.517 360 D N 1.673 122.054 120.400 -0.031 0.000 2.339 360 D HA 0.590 5.229 4.640 -0.002 0.000 0.241 360 D C 0.389 176.721 176.300 0.053 0.000 1.183 360 D CA 1.266 55.279 54.000 0.022 0.000 0.859 360 D CB 1.280 42.094 40.800 0.024 0.000 1.067 360 D HN 1.429 nan 8.370 nan 0.000 0.484 361 A N 1.867 124.753 122.820 0.109 0.000 2.259 361 A HA 0.255 4.574 4.320 -0.002 0.000 0.276 361 A C -0.900 176.885 177.584 0.335 0.000 0.938 361 A CA -0.873 51.279 52.037 0.191 0.000 0.750 361 A CB 0.154 19.245 19.000 0.152 0.000 0.919 361 A HN 0.265 nan 8.150 nan 0.000 0.346 362 S N 3.880 119.770 115.700 0.316 0.000 2.429 362 S HA 0.739 5.209 4.470 -0.002 0.000 0.302 362 S C -2.398 172.311 174.600 0.181 0.000 1.115 362 S CA -1.033 57.304 58.200 0.227 0.000 1.095 362 S CB 0.916 64.191 63.200 0.124 0.000 0.987 362 S HN 0.629 nan 8.310 nan 0.000 0.474 363 P HA 0.318 nan 4.420 nan 0.000 0.272 363 P C -0.708 176.470 177.300 -0.204 0.000 1.230 363 P CA -0.504 62.346 63.100 -0.415 0.000 0.788 363 P CB 0.390 31.796 31.700 -0.490 0.000 0.949 364 I N 0.640 121.064 120.570 -0.244 0.000 2.331 364 I HA 0.219 4.388 4.170 -0.002 0.000 0.292 364 I C -0.222 175.807 176.117 -0.147 0.000 0.998 364 I CA -0.713 60.497 61.300 -0.151 0.000 1.267 364 I CB 1.227 39.139 38.000 -0.147 0.000 1.386 364 I HN -0.060 nan 8.210 nan 0.000 0.476 365 V N 6.912 126.766 119.914 -0.100 0.000 2.357 365 V HA 0.225 4.344 4.120 -0.002 0.000 0.284 365 V C 0.243 176.292 176.094 -0.076 0.000 1.018 365 V CA -0.876 61.374 62.300 -0.082 0.000 0.841 365 V CB 1.411 33.205 31.823 -0.048 0.000 0.991 365 V HN 0.636 nan 8.190 nan 0.000 0.437 366 K N 3.141 123.488 120.400 -0.089 0.000 2.368 366 K HA 0.428 4.747 4.320 -0.002 0.000 0.282 366 K C -0.216 176.351 176.600 -0.055 0.000 1.035 366 K CA 0.252 56.486 56.287 -0.089 0.000 0.973 366 K CB 0.620 33.051 32.500 -0.115 0.000 0.957 366 K HN 0.702 nan 8.250 nan 0.000 0.474 367 S N 2.916 118.586 115.700 -0.051 0.000 2.543 367 S HA 0.158 4.627 4.470 -0.002 0.000 0.271 367 S C -1.358 173.217 174.600 -0.041 0.000 1.148 367 S CA -0.803 57.384 58.200 -0.022 0.000 0.914 367 S CB 1.345 64.544 63.200 -0.001 0.000 1.096 367 S HN 0.716 nan 8.310 nan 0.000 0.471 368 Q N 1.475 121.257 119.800 -0.029 0.000 2.474 368 Q HA 0.154 4.493 4.340 -0.002 0.000 0.256 368 Q C -0.210 175.723 176.000 -0.113 0.000 1.048 368 Q CA 0.072 55.824 55.803 -0.085 0.000 0.922 368 Q CB 0.315 28.999 28.738 -0.090 0.000 1.288 368 Q HN 0.650 nan 8.270 nan 0.000 0.484 369 E N 1.132 121.225 120.200 -0.180 0.000 2.608 369 E HA -0.073 4.276 4.350 -0.002 0.000 0.259 369 E C -0.740 175.711 176.600 -0.248 0.000 0.951 369 E CA 0.182 56.468 56.400 -0.191 0.000 0.945 369 E CB 0.256 29.826 29.700 -0.216 0.000 0.916 369 E HN 0.287 nan 8.360 nan 0.000 0.477 370 I N 4.527 125.039 120.570 -0.096 0.000 2.845 370 I HA -0.157 4.012 4.170 -0.002 0.000 0.296 370 I C 0.248 176.323 176.117 -0.069 0.000 1.216 370 I CA 0.458 61.761 61.300 0.004 0.000 1.438 370 I CB 0.159 38.196 38.000 0.061 0.000 1.342 370 I HN 0.448 nan 8.210 nan 0.000 0.577 371 F N 4.954 124.877 119.950 -0.046 0.000 2.443 371 F HA 0.096 4.622 4.527 -0.002 0.000 0.353 371 F C 1.568 177.332 175.800 -0.061 0.000 1.101 371 F CA -0.046 57.913 58.000 -0.069 0.000 1.226 371 F CB 0.407 39.332 39.000 -0.124 0.000 1.140 371 F HN 0.510 nan 8.300 nan 0.000 0.557 372 E N 1.070 121.325 120.200 0.090 0.000 2.333 372 E HA -0.228 4.121 4.350 -0.002 0.000 0.198 372 E C 0.161 176.800 176.600 0.064 0.000 1.007 372 E CA 0.491 56.927 56.400 0.061 0.000 0.845 372 E CB -0.078 29.641 29.700 0.032 0.000 0.766 372 E HN 0.572 nan 8.360 nan 0.000 0.507 373 N N 0.498 119.252 118.700 0.090 0.000 4.312 373 N HA -0.141 4.598 4.740 -0.002 0.000 0.332 373 N C -1.346 174.161 175.510 -0.005 0.000 2.112 373 N CA 0.572 53.616 53.050 -0.010 0.000 2.940 373 N CB 0.032 38.468 38.487 -0.085 0.000 0.336 373 N HN -0.068 nan 8.380 nan 0.000 0.750 374 Q N 0.777 120.554 119.800 -0.039 0.000 2.544 374 Q HA 0.279 4.618 4.340 -0.002 0.000 0.291 374 Q C -0.937 175.049 176.000 -0.023 0.000 1.068 374 Q CA -0.488 55.306 55.803 -0.016 0.000 0.785 374 Q CB 0.585 29.322 28.738 -0.002 0.000 1.481 374 Q HN 0.662 nan 8.270 nan 0.000 0.430 375 D N 0.312 120.707 120.400 -0.009 0.000 2.606 375 D HA 0.075 4.714 4.640 -0.002 0.000 0.234 375 D C -0.403 175.890 176.300 -0.011 0.000 1.140 375 D CA 0.347 54.345 54.000 -0.005 0.000 1.182 375 D CB -0.190 40.610 40.800 0.000 0.000 1.130 375 D HN 0.169 nan 8.370 nan 0.000 0.485 376 S N -0.234 115.455 115.700 -0.018 0.000 2.536 376 S HA 0.313 4.782 4.470 -0.002 0.000 0.287 376 S C 0.931 175.535 174.600 0.007 0.000 1.101 376 S CA -0.769 57.422 58.200 -0.014 0.000 0.950 376 S CB 1.602 64.782 63.200 -0.034 0.000 1.056 376 S HN 0.164 nan 8.310 nan 0.000 0.481 377 S N 1.628 117.337 115.700 0.015 0.000 2.507 377 S HA 0.016 4.485 4.470 -0.002 0.000 0.235 377 S C 0.485 175.111 174.600 0.043 0.000 0.988 377 S CA 0.308 58.528 58.200 0.034 0.000 0.944 377 S CB -0.081 63.134 63.200 0.025 0.000 0.762 377 S HN 0.570 nan 8.310 nan 0.000 0.526 378 V N 3.209 123.138 119.914 0.025 0.000 2.389 378 V HA 0.239 4.358 4.120 -0.002 0.000 0.264 378 V C -0.267 175.870 176.094 0.072 0.000 1.049 378 V CA -0.526 61.804 62.300 0.051 0.000 0.932 378 V CB -0.194 31.666 31.823 0.062 0.000 1.011 378 V HN 0.333 nan 8.190 nan 0.000 0.475 379 F N 4.478 124.421 119.950 -0.013 0.000 2.472 379 F HA 0.331 4.857 4.527 -0.002 0.000 0.364 379 F C 0.652 176.427 175.800 -0.041 0.000 1.090 379 F CA -0.195 57.789 58.000 -0.027 0.000 1.188 379 F CB 0.948 39.937 39.000 -0.018 0.000 1.105 379 F HN 0.525 nan 8.300 nan 0.000 0.536 380 Q N 6.218 125.709 119.800 -0.515 0.000 2.361 380 Q HA 0.393 4.732 4.340 -0.002 0.000 0.250 380 Q C -1.403 174.408 176.000 -0.314 0.000 1.023 380 Q CA -0.125 55.402 55.803 -0.459 0.000 0.915 380 Q CB 0.413 28.603 28.738 -0.913 0.000 1.238 380 Q HN 0.705 nan 8.270 nan 0.000 0.451 381 L N 3.986 125.271 121.223 0.104 0.000 2.375 381 L HA 0.594 4.933 4.340 -0.002 0.000 0.271 381 L C 0.010 177.045 176.870 0.275 0.000 1.107 381 L CA -0.950 54.062 54.840 0.286 0.000 0.806 381 L CB 0.991 43.250 42.059 0.334 0.000 1.146 381 L HN 0.454 nan 8.230 nan 0.000 0.447 382 V N -1.365 118.729 119.914 0.301 0.000 3.177 382 V HA 0.659 4.778 4.120 -0.002 0.000 0.319 382 V C 0.967 177.190 176.094 0.215 0.000 1.125 382 V CA -0.108 62.341 62.300 0.248 0.000 1.029 382 V CB 1.200 33.149 31.823 0.210 0.000 1.119 382 V HN 0.777 nan 8.190 nan 0.000 0.452 383 G N -0.324 108.561 108.800 0.141 0.000 2.432 383 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.219 383 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.219 383 G C 1.252 176.217 174.900 0.108 0.000 1.135 383 G CA 0.971 46.133 45.100 0.103 0.000 0.767 383 G HN 0.824 nan 8.290 nan 0.000 0.550 384 K N 0.971 121.427 120.400 0.093 0.000 2.032 384 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 384 K C 2.066 178.727 176.600 0.102 0.000 1.048 384 K CA 1.561 57.894 56.287 0.077 0.000 0.927 384 K CB -0.078 32.458 32.500 0.059 0.000 0.712 384 K HN 0.489 nan 8.250 nan 0.000 0.441 385 N N -0.589 118.196 118.700 0.142 0.000 2.280 385 N HA -0.082 4.657 4.740 -0.002 0.000 0.192 385 N C 1.230 176.820 175.510 0.133 0.000 1.109 385 N CA 0.466 53.599 53.050 0.138 0.000 0.855 385 N CB -0.222 38.373 38.487 0.180 0.000 0.974 385 N HN 0.289 nan 8.380 nan 0.000 0.482 386 H N 0.620 119.733 119.070 0.071 0.000 2.290 386 H HA -0.073 4.482 4.556 -0.002 0.000 0.298 386 H C 0.815 176.123 175.328 -0.034 0.000 1.087 386 H CA 2.332 58.408 56.048 0.047 0.000 1.291 386 H CB 0.095 29.904 29.762 0.078 0.000 1.369 386 H HN 0.059 nan 8.280 nan 0.000 0.492 387 D N 0.022 120.484 120.400 0.104 0.000 2.084 387 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 387 D C 2.144 178.389 176.300 -0.093 0.000 0.990 387 D CA 1.458 55.466 54.000 0.012 0.000 0.826 387 D CB -0.393 40.449 40.800 0.070 0.000 0.971 387 D HN 0.487 nan 8.370 nan 0.000 0.453 388 E N 0.315 120.485 120.200 -0.051 0.000 2.086 388 E HA -0.201 4.148 4.350 -0.002 0.000 0.205 388 E C 2.240 178.766 176.600 -0.124 0.000 1.027 388 E CA 1.039 57.400 56.400 -0.065 0.000 0.830 388 E CB -0.258 29.420 29.700 -0.037 0.000 0.751 388 E HN 0.377 nan 8.360 nan 0.000 0.456 389 I N -0.543 119.921 120.570 -0.177 0.000 2.206 389 I HA -0.185 3.984 4.170 -0.002 0.000 0.239 389 I C 2.222 178.172 176.117 -0.279 0.000 1.078 389 I CA 0.425 61.578 61.300 -0.245 0.000 1.367 389 I CB -0.245 37.566 38.000 -0.314 0.000 1.078 389 I HN -0.027 nan 8.210 nan 0.000 0.413 390 V N 1.690 121.367 119.914 -0.396 0.000 2.370 390 V HA -0.318 3.801 4.120 -0.002 0.000 0.252 390 V C 2.043 177.945 176.094 -0.320 0.000 1.068 390 V CA 2.018 64.012 62.300 -0.511 0.000 1.061 390 V CB -0.783 30.407 31.823 -1.055 0.000 0.656 390 V HN 0.464 nan 8.190 nan 0.000 0.455 391 N N 0.394 118.955 118.700 -0.232 0.000 2.459 391 N HA -0.070 4.669 4.740 -0.002 0.000 0.181 391 N C 0.619 176.086 175.510 -0.071 0.000 1.046 391 N CA 0.764 53.748 53.050 -0.111 0.000 0.904 391 N CB -0.464 37.979 38.487 -0.075 0.000 0.964 391 N HN 0.846 nan 8.380 nan 0.000 0.444 392 D N 0.865 121.211 120.400 -0.091 0.000 2.382 392 D HA 0.062 4.701 4.640 -0.002 0.000 0.259 392 D C -1.881 174.395 176.300 -0.041 0.000 1.224 392 D CA -1.439 52.520 54.000 -0.068 0.000 0.894 392 D CB 1.191 41.939 40.800 -0.087 0.000 1.127 392 D HN -0.041 nan 8.370 nan 0.000 0.487 393 P HA -0.187 nan 4.420 nan 0.000 0.223 393 P C 0.636 177.933 177.300 -0.005 0.000 1.144 393 P CA 0.906 63.975 63.100 -0.051 0.000 0.783 393 P CB 0.110 31.772 31.700 -0.064 0.000 0.771 394 K N 0.265 120.685 120.400 0.034 0.000 2.525 394 K HA -0.003 4.316 4.320 -0.002 0.000 0.192 394 K C 0.974 177.636 176.600 0.102 0.000 1.029 394 K CA 0.385 56.738 56.287 0.110 0.000 1.029 394 K CB -0.458 32.048 32.500 0.010 0.000 0.814 394 K HN 0.434 nan 8.250 nan 0.000 0.503 395 K N 0.936 121.397 120.400 0.103 0.000 2.102 395 K HA 0.196 4.515 4.320 -0.002 0.000 0.244 395 K C -0.777 175.950 176.600 0.211 0.000 1.021 395 K CA -0.407 55.907 56.287 0.046 0.000 0.913 395 K CB 0.801 33.308 32.500 0.013 0.000 1.062 395 K HN -0.297 nan 8.250 nan 0.000 0.485 396 D N 1.158 121.590 120.400 0.053 0.000 2.549 396 D HA 0.257 4.896 4.640 -0.002 0.000 0.251 396 D C -1.295 174.989 176.300 -0.027 0.000 1.153 396 D CA -0.465 53.571 54.000 0.060 0.000 0.861 396 D CB 2.074 42.904 40.800 0.051 0.000 1.207 396 D HN 0.282 nan 8.370 nan 0.000 0.543 397 V N 3.373 123.313 119.914 0.044 0.000 2.347 397 V HA 0.297 4.416 4.120 -0.002 0.000 0.280 397 V C 0.049 176.237 176.094 0.156 0.000 1.021 397 V CA -0.778 61.561 62.300 0.064 0.000 0.847 397 V CB 1.566 33.424 31.823 0.059 0.000 0.990 397 V HN 0.351 nan 8.190 nan 0.000 0.444 398 L N 6.636 127.920 121.223 0.101 0.000 2.276 398 L HA 0.594 4.933 4.340 -0.002 0.000 0.286 398 L C -0.328 176.672 176.870 0.217 0.000 1.061 398 L CA 0.326 55.269 54.840 0.172 0.000 0.807 398 L CB 1.538 43.687 42.059 0.150 0.000 1.177 398 L HN 0.474 nan 8.230 nan 0.000 0.429 399 V N 5.830 125.872 119.914 0.213 0.000 2.487 399 V HA 0.375 4.494 4.120 -0.002 0.000 0.298 399 V C -0.461 175.549 176.094 -0.140 0.000 1.028 399 V CA -0.747 61.573 62.300 0.033 0.000 0.860 399 V CB 1.668 33.454 31.823 -0.062 0.000 0.991 399 V HN 0.598 nan 8.190 nan 0.000 0.427 400 L N 6.170 127.289 121.223 -0.172 0.000 2.255 400 L HA 0.538 4.877 4.340 -0.002 0.000 0.289 400 L C -0.947 175.814 176.870 -0.182 0.000 1.046 400 L CA 0.227 54.914 54.840 -0.254 0.000 0.816 400 L CB 0.321 41.997 42.059 -0.638 0.000 1.197 400 L HN 0.558 nan 8.230 nan 0.000 0.427 401 Y N 6.142 126.555 120.300 0.189 0.000 2.327 401 Y HA 0.481 5.030 4.550 -0.002 0.000 0.336 401 Y C -0.180 175.915 175.900 0.325 0.000 1.035 401 Y CA -0.052 58.181 58.100 0.222 0.000 1.165 401 Y CB 0.666 39.210 38.460 0.139 0.000 1.181 401 Y HN 0.663 nan 8.280 nan 0.000 0.494 402 Y N 0.381 120.771 120.300 0.151 0.000 2.677 402 Y HA 0.956 5.505 4.550 -0.002 0.000 0.334 402 Y C -1.536 174.068 175.900 -0.494 0.000 1.154 402 Y CA -1.988 56.043 58.100 -0.115 0.000 1.070 402 Y CB 1.095 39.514 38.460 -0.069 0.000 1.294 402 Y HN 0.567 nan 8.280 nan 0.000 0.475 403 A N 1.241 123.816 122.820 -0.409 0.000 2.435 403 A HA 0.675 4.994 4.320 -0.002 0.000 0.304 403 A C -2.593 175.088 177.584 0.162 0.000 1.064 403 A CA -1.911 49.942 52.037 -0.307 0.000 0.727 403 A CB 1.524 20.263 19.000 -0.436 0.000 1.284 403 A HN 0.619 nan 8.150 nan 0.000 0.415 404 P HA -0.048 nan 4.420 nan 0.000 0.235 404 P C 0.714 178.136 177.300 0.202 0.000 1.177 404 P CA 0.538 63.771 63.100 0.222 0.000 0.785 404 P CB 0.084 31.897 31.700 0.188 0.000 0.885 405 W N 0.855 122.166 121.300 0.020 0.000 2.982 405 W HA 0.071 4.730 4.660 -0.002 0.000 0.239 405 W C -0.018 176.532 176.519 0.051 0.000 1.303 405 W CA 0.126 57.487 57.345 0.027 0.000 1.448 405 W CB -0.243 29.227 29.460 0.018 0.000 1.133 405 W HN -0.050 nan 8.180 nan 0.000 0.698 406 C N 0.726 120.164 119.300 0.230 0.000 2.356 406 C HA 0.543 5.002 4.460 -0.002 0.000 0.324 406 C C 1.846 176.903 174.990 0.111 0.000 1.167 406 C CA -0.061 59.089 59.018 0.219 0.000 1.420 406 C CB -0.213 27.702 27.740 0.292 0.000 2.036 406 C HN 0.449 nan 8.230 nan 0.000 0.435 407 G N 2.636 111.460 108.800 0.039 0.000 2.553 407 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 407 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 407 G C 1.196 176.083 174.900 -0.022 0.000 1.195 407 G CA 1.629 46.708 45.100 -0.036 0.000 0.779 407 G HN 0.940 nan 8.290 nan 0.000 0.577 408 H N -0.675 118.422 119.070 0.045 0.000 2.353 408 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 408 H C 2.752 178.097 175.328 0.028 0.000 1.103 408 H CA 1.556 57.630 56.048 0.043 0.000 1.293 408 H CB -0.205 29.598 29.762 0.068 0.000 1.372 408 H HN 0.389 nan 8.280 nan 0.000 0.501 409 C N 0.127 119.530 119.300 0.172 0.000 2.425 409 C HA -0.100 4.360 4.460 -0.002 0.000 0.277 409 C C 2.617 177.588 174.990 -0.032 0.000 1.280 409 C CA 0.984 60.039 59.018 0.062 0.000 1.744 409 C CB -0.440 27.362 27.740 0.103 0.000 1.989 409 C HN 0.467 nan 8.230 nan 0.000 0.491 410 K N 1.631 122.024 120.400 -0.011 0.000 2.025 410 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 410 K C 2.325 178.903 176.600 -0.036 0.000 1.049 410 K CA 1.246 57.508 56.287 -0.042 0.000 0.933 410 K CB -0.590 31.891 32.500 -0.031 0.000 0.714 410 K HN 0.421 nan 8.250 nan 0.000 0.438 411 R N 0.326 120.811 120.500 -0.025 0.000 2.140 411 R HA -0.213 4.126 4.340 -0.002 0.000 0.250 411 R C 1.986 178.285 176.300 -0.002 0.000 1.150 411 R CA 2.073 58.162 56.100 -0.018 0.000 0.966 411 R CB -0.617 29.673 30.300 -0.016 0.000 0.869 411 R HN 0.319 nan 8.270 nan 0.000 0.445 412 L N 0.683 121.908 121.223 0.003 0.000 2.313 412 L HA 0.102 4.441 4.340 -0.002 0.000 0.214 412 L C 2.346 179.219 176.870 0.005 0.000 1.119 412 L CA 1.661 56.503 54.840 0.003 0.000 0.809 412 L CB -0.408 41.636 42.059 -0.025 0.000 0.933 412 L HN 0.300 nan 8.230 nan 0.000 0.449 413 A N 0.895 123.698 122.820 -0.028 0.000 1.881 413 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 413 A C 0.057 177.657 177.584 0.026 0.000 1.215 413 A CA 2.494 54.519 52.037 -0.019 0.000 0.648 413 A CB -2.257 16.709 19.000 -0.056 0.000 0.832 413 A HN 0.461 nan 8.150 nan 0.000 0.455 414 P HA -0.064 nan 4.420 nan 0.000 0.218 414 P C 1.403 178.711 177.300 0.013 0.000 1.149 414 P CA 1.750 64.855 63.100 0.010 0.000 0.817 414 P CB -0.292 31.410 31.700 0.002 0.000 0.785 415 T N -1.648 112.914 114.554 0.015 0.000 2.770 415 T HA -0.161 4.188 4.350 -0.002 0.000 0.263 415 T C 1.618 176.319 174.700 0.001 0.000 1.039 415 T CA 1.041 63.134 62.100 -0.012 0.000 1.142 415 T CB -1.055 67.801 68.868 -0.019 0.000 0.868 415 T HN 0.005 nan 8.240 nan 0.000 0.435 416 Y N 1.838 122.084 120.300 -0.091 0.000 2.181 416 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 416 Y C 2.730 178.599 175.900 -0.052 0.000 1.146 416 Y CA 1.462 59.512 58.100 -0.083 0.000 1.164 416 Y CB -0.414 37.994 38.460 -0.086 0.000 0.982 416 Y HN 0.111 nan 8.280 nan 0.000 0.515 417 Q N 0.483 120.299 119.800 0.026 0.000 2.119 417 Q HA -0.201 4.138 4.340 -0.002 0.000 0.201 417 Q C 2.121 178.099 176.000 -0.036 0.000 0.972 417 Q CA 2.107 57.899 55.803 -0.018 0.000 0.847 417 Q CB -0.333 28.408 28.738 0.006 0.000 0.903 417 Q HN 0.587 nan 8.270 nan 0.000 0.433 418 E N -0.935 119.250 120.200 -0.025 0.000 2.274 418 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 418 E C 1.669 178.259 176.600 -0.017 0.000 0.996 418 E CA 0.574 56.979 56.400 0.008 0.000 0.840 418 E CB 0.010 29.742 29.700 0.053 0.000 0.772 418 E HN 0.402 nan 8.360 nan 0.000 0.491 419 L N -0.007 121.134 121.223 -0.137 0.000 2.179 419 L HA 0.055 4.394 4.340 -0.002 0.000 0.208 419 L C 2.066 178.882 176.870 -0.091 0.000 1.096 419 L CA 1.717 56.426 54.840 -0.218 0.000 0.779 419 L CB -0.180 41.671 42.059 -0.345 0.000 0.922 419 L HN 0.056 nan 8.230 nan 0.000 0.443 420 A N -0.814 121.949 122.820 -0.094 0.000 1.898 420 A HA -0.117 4.202 4.320 -0.002 0.000 0.214 420 A C 1.933 179.540 177.584 0.038 0.000 1.183 420 A CA 1.436 53.469 52.037 -0.006 0.000 0.622 420 A CB -0.646 18.300 19.000 -0.090 0.000 0.824 420 A HN 0.477 nan 8.150 nan 0.000 0.444 421 D N -0.213 120.187 120.400 0.001 0.000 2.144 421 D HA -0.093 4.546 4.640 -0.002 0.000 0.199 421 D C 1.931 178.228 176.300 -0.004 0.000 0.984 421 D CA 1.780 55.784 54.000 0.007 0.000 0.834 421 D CB -0.678 40.124 40.800 0.003 0.000 0.955 421 D HN 0.370 nan 8.370 nan 0.000 0.465 422 T N 0.051 114.587 114.554 -0.029 0.000 2.720 422 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 422 T C 1.833 176.446 174.700 -0.146 0.000 1.037 422 T CA 1.105 63.148 62.100 -0.095 0.000 1.144 422 T CB -0.394 68.464 68.868 -0.017 0.000 0.864 422 T HN 0.322 nan 8.240 nan 0.000 0.444 423 Y N 0.905 121.247 120.300 0.071 0.000 2.231 423 Y HA 0.171 4.721 4.550 -0.002 0.000 0.294 423 Y C 2.834 178.729 175.900 -0.008 0.000 1.120 423 Y CA 0.297 58.411 58.100 0.024 0.000 1.141 423 Y CB -0.489 37.980 38.460 0.015 0.000 1.022 423 Y HN 0.148 nan 8.280 nan 0.000 0.523 424 A N 0.781 123.688 122.820 0.146 0.000 1.917 424 A HA -0.318 4.001 4.320 -0.002 0.000 0.219 424 A C 2.069 179.674 177.584 0.035 0.000 1.182 424 A CA 2.204 54.282 52.037 0.068 0.000 0.633 424 A CB -1.209 17.820 19.000 0.047 0.000 0.819 424 A HN 0.645 nan 8.150 nan 0.000 0.448 425 N N -0.229 118.483 118.700 0.019 0.000 2.036 425 N HA -0.149 4.590 4.740 -0.002 0.000 0.195 425 N C 1.587 177.096 175.510 -0.001 0.000 1.037 425 N CA 1.751 54.798 53.050 -0.004 0.000 0.855 425 N CB -0.171 38.299 38.487 -0.029 0.000 1.033 425 N HN 0.427 nan 8.380 nan 0.000 0.423 426 A N -1.056 121.770 122.820 0.011 0.000 2.324 426 A HA 0.218 4.537 4.320 -0.002 0.000 0.220 426 A C 0.730 178.327 177.584 0.021 0.000 1.209 426 A CA 0.217 52.258 52.037 0.008 0.000 0.918 426 A CB 0.596 19.592 19.000 -0.006 0.000 0.959 426 A HN 0.348 nan 8.150 nan 0.000 0.507 427 T N -1.597 112.983 114.554 0.042 0.000 2.889 427 T HA 0.379 4.728 4.350 -0.002 0.000 0.315 427 T C 0.501 175.184 174.700 -0.028 0.000 1.291 427 T CA 0.352 62.454 62.100 0.003 0.000 1.028 427 T CB 1.499 70.371 68.868 0.008 0.000 1.235 427 T HN 0.383 nan 8.240 nan 0.000 0.491 428 S N 1.318 116.964 115.700 -0.089 0.000 2.556 428 S HA 0.131 4.600 4.470 -0.002 0.000 0.216 428 S C 0.692 175.148 174.600 -0.240 0.000 0.970 428 S CA 0.014 58.138 58.200 -0.128 0.000 0.912 428 S CB -0.005 63.130 63.200 -0.107 0.000 0.790 428 S HN 0.704 nan 8.310 nan 0.000 0.504 429 D N 1.704 121.902 120.400 -0.336 0.000 2.378 429 D HA 0.112 4.751 4.640 -0.002 0.000 0.227 429 D C -0.042 175.985 176.300 -0.456 0.000 1.012 429 D CA 0.422 54.044 54.000 -0.629 0.000 0.905 429 D CB 0.319 40.614 40.800 -0.840 0.000 0.895 429 D HN 0.312 nan 8.370 nan 0.000 0.532 430 V N 1.520 121.234 119.914 -0.332 0.000 2.623 430 V HA 0.235 4.354 4.120 -0.002 0.000 0.304 430 V C -0.623 175.319 176.094 -0.252 0.000 1.054 430 V CA -1.043 61.042 62.300 -0.358 0.000 0.882 430 V CB 2.600 33.975 31.823 -0.747 0.000 1.002 430 V HN -0.132 nan 8.190 nan 0.000 0.424 431 L N 5.883 126.992 121.223 -0.189 0.000 2.282 431 L HA 0.682 5.021 4.340 -0.002 0.000 0.288 431 L C -0.748 176.068 176.870 -0.089 0.000 1.033 431 L CA 0.002 54.765 54.840 -0.129 0.000 0.807 431 L CB 1.210 43.179 42.059 -0.150 0.000 1.209 431 L HN 0.553 nan 8.230 nan 0.000 0.423 432 I N 5.401 125.938 120.570 -0.055 0.000 2.328 432 I HA 0.693 4.862 4.170 -0.002 0.000 0.287 432 I C -0.012 176.147 176.117 0.070 0.000 1.012 432 I CA 0.142 61.406 61.300 -0.060 0.000 1.195 432 I CB 1.220 39.091 38.000 -0.214 0.000 1.350 432 I HN 0.768 nan 8.210 nan 0.000 0.464 433 A N 7.218 130.156 122.820 0.197 0.000 2.430 433 A HA 0.961 5.280 4.320 -0.002 0.000 0.300 433 A C -0.921 176.840 177.584 0.294 0.000 1.124 433 A CA -0.705 51.491 52.037 0.265 0.000 0.766 433 A CB 1.687 20.808 19.000 0.201 0.000 1.328 433 A HN 0.561 nan 8.150 nan 0.000 0.424 434 K N 0.652 121.182 120.400 0.216 0.000 2.464 434 K HA 0.754 5.073 4.320 -0.002 0.000 0.253 434 K C -2.092 174.642 176.600 0.223 0.000 0.933 434 K CA -0.572 55.815 56.287 0.166 0.000 0.801 434 K CB 1.999 34.551 32.500 0.085 0.000 1.271 434 K HN 0.687 nan 8.250 nan 0.000 0.430 435 L N 1.865 123.222 121.223 0.224 0.000 2.385 435 L HA 0.370 4.709 4.340 -0.002 0.000 0.273 435 L C -1.131 175.664 176.870 -0.125 0.000 0.990 435 L CA -0.511 54.433 54.840 0.173 0.000 0.821 435 L CB 1.869 44.092 42.059 0.274 0.000 1.279 435 L HN 0.791 nan 8.230 nan 0.000 0.412 436 D N 2.944 123.100 120.400 -0.407 0.000 2.359 436 D HA 0.002 4.641 4.640 -0.002 0.000 0.250 436 D C 0.779 176.932 176.300 -0.245 0.000 1.264 436 D CA 0.465 53.998 54.000 -0.779 0.000 0.911 436 D CB 0.566 41.055 40.800 -0.518 0.000 1.056 436 D HN 0.710 nan 8.370 nan 0.000 0.499 437 H N 2.505 121.391 119.070 -0.308 0.000 2.428 437 H HA -0.092 4.463 4.556 -0.002 0.000 0.296 437 H C 1.186 176.447 175.328 -0.112 0.000 1.062 437 H CA 0.913 56.911 56.048 -0.083 0.000 1.350 437 H CB 0.714 30.550 29.762 0.123 0.000 1.403 437 H HN 0.348 nan 8.280 nan 0.000 0.533 438 T N 0.675 115.084 114.554 -0.242 0.000 2.751 438 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 438 T C 1.216 175.805 174.700 -0.185 0.000 1.045 438 T CA 1.649 63.605 62.100 -0.240 0.000 1.142 438 T CB -0.063 68.667 68.868 -0.230 0.000 0.851 438 T HN 0.502 nan 8.240 nan 0.000 0.474 439 E N 0.338 120.452 120.200 -0.143 0.000 2.583 439 E HA 0.194 4.543 4.350 -0.002 0.000 0.213 439 E C -0.257 176.304 176.600 -0.064 0.000 0.989 439 E CA -0.037 56.306 56.400 -0.095 0.000 0.991 439 E CB 0.521 30.187 29.700 -0.057 0.000 1.040 439 E HN 0.444 nan 8.360 nan 0.000 0.481 440 N N 1.669 120.338 118.700 -0.051 0.000 2.503 440 N HA 0.118 4.857 4.740 -0.002 0.000 0.287 440 N C -1.336 174.191 175.510 0.028 0.000 1.096 440 N CA -0.445 52.607 53.050 0.004 0.000 0.936 440 N CB 1.991 40.521 38.487 0.070 0.000 1.570 440 N HN -0.128 nan 8.380 nan 0.000 0.504 441 D N 1.108 121.498 120.400 -0.016 0.000 2.399 441 D HA 0.329 4.968 4.640 -0.002 0.000 0.241 441 D C 0.293 176.586 176.300 -0.012 0.000 1.133 441 D CA 0.318 54.313 54.000 -0.008 0.000 0.890 441 D CB 1.258 42.026 40.800 -0.054 0.000 1.201 441 D HN 0.253 nan 8.370 nan 0.000 0.432 442 V N -0.857 119.039 119.914 -0.030 0.000 3.012 442 V HA 0.654 4.773 4.120 -0.002 0.000 0.307 442 V C -0.711 175.312 176.094 -0.117 0.000 1.166 442 V CA -1.310 60.882 62.300 -0.180 0.000 0.974 442 V CB 2.170 33.765 31.823 -0.380 0.000 1.040 442 V HN 0.559 nan 8.190 nan 0.000 0.428 443 R N 1.631 122.070 120.500 -0.102 0.000 2.514 443 R HA 0.797 5.136 4.340 -0.002 0.000 0.301 443 R C 0.696 176.993 176.300 -0.005 0.000 0.962 443 R CA -0.247 55.833 56.100 -0.032 0.000 0.882 443 R CB 1.495 31.795 30.300 -0.001 0.000 1.143 443 R HN 2.068 nan 8.270 nan 0.000 0.452 444 G N 1.176 109.978 108.800 0.002 0.000 2.176 444 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.253 444 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.253 444 G C 0.072 174.983 174.900 0.018 0.000 0.979 444 G CA 0.148 45.267 45.100 0.031 0.000 0.641 444 G HN 1.036 nan 8.290 nan 0.000 0.530 445 V N -3.140 116.742 119.914 -0.053 0.000 2.666 445 V HA 0.709 4.828 4.120 -0.002 0.000 0.269 445 V C 0.193 176.122 176.094 -0.275 0.000 0.926 445 V CA -0.173 62.059 62.300 -0.112 0.000 1.035 445 V CB 0.954 32.751 31.823 -0.044 0.000 1.099 445 V HN 0.686 nan 8.190 nan 0.000 0.519 446 V N 3.875 123.682 119.914 -0.178 0.000 2.843 446 V HA 0.459 4.578 4.120 -0.002 0.000 0.366 446 V C 0.651 176.653 176.094 -0.154 0.000 1.283 446 V CA -0.100 62.089 62.300 -0.185 0.000 1.303 446 V CB 0.104 31.888 31.823 -0.064 0.000 1.418 446 V HN 0.753 nan 8.190 nan 0.000 0.598 447 I N 1.068 121.531 120.570 -0.178 0.000 2.815 447 I HA -0.040 4.129 4.170 -0.002 0.000 0.291 447 I C 1.675 177.677 176.117 -0.192 0.000 1.209 447 I CA 0.179 61.394 61.300 -0.142 0.000 1.431 447 I CB 0.957 38.894 38.000 -0.104 0.000 1.351 447 I HN 0.402 nan 8.210 nan 0.000 0.585 448 E N 3.757 123.861 120.200 -0.160 0.000 2.033 448 E HA -0.102 4.247 4.350 -0.002 0.000 0.199 448 E C 0.887 177.275 176.600 -0.354 0.000 1.011 448 E CA 1.576 57.867 56.400 -0.182 0.000 0.815 448 E CB -0.225 29.407 29.700 -0.115 0.000 0.755 448 E HN 0.803 nan 8.360 nan 0.000 0.451 449 G N -2.313 106.288 108.800 -0.332 0.000 2.557 449 G HA2 0.477 4.436 3.960 -0.002 0.000 0.302 449 G HA3 0.477 4.436 3.960 -0.002 0.000 0.302 449 G C -1.137 173.433 174.900 -0.550 0.000 1.311 449 G CA -0.512 44.337 45.100 -0.417 0.000 1.030 449 G HN 0.113 nan 8.290 nan 0.000 0.509 450 Y N -0.381 119.981 120.300 0.102 0.000 2.499 450 Y HA 0.468 5.017 4.550 -0.002 0.000 0.347 450 Y C -1.827 174.133 175.900 0.101 0.000 0.987 450 Y CA -1.991 56.185 58.100 0.127 0.000 1.044 450 Y CB 1.978 40.548 38.460 0.183 0.000 1.245 450 Y HN 0.338 nan 8.280 nan 0.000 0.461 451 P HA 0.190 nan 4.420 nan 0.000 0.275 451 P C -0.817 176.598 177.300 0.192 0.000 1.228 451 P CA -0.219 63.030 63.100 0.247 0.000 0.786 451 P CB 1.173 32.944 31.700 0.118 0.000 0.927 452 T N 2.717 117.429 114.554 0.263 0.000 2.841 452 T HA 0.606 4.955 4.350 -0.002 0.000 0.283 452 T C 0.001 174.881 174.700 0.299 0.000 1.000 452 T CA -0.357 61.878 62.100 0.225 0.000 0.977 452 T CB 0.716 69.680 68.868 0.159 0.000 0.979 452 T HN 0.248 nan 8.240 nan 0.000 0.446 453 I N 2.843 123.553 120.570 0.233 0.000 2.478 453 I HA 0.541 4.710 4.170 -0.002 0.000 0.287 453 I C -0.869 175.379 176.117 0.219 0.000 1.042 453 I CA -0.964 60.445 61.300 0.182 0.000 1.067 453 I CB 1.956 39.994 38.000 0.063 0.000 1.233 453 I HN 0.256 nan 8.210 nan 0.000 0.431 454 V N 6.393 126.439 119.914 0.220 0.000 2.735 454 V HA 0.471 4.590 4.120 -0.002 0.000 0.310 454 V C -0.731 175.327 176.094 -0.060 0.000 1.061 454 V CA -0.765 61.574 62.300 0.066 0.000 0.913 454 V CB 2.714 34.499 31.823 -0.062 0.000 1.005 454 V HN 0.425 nan 8.190 nan 0.000 0.428 455 L N 4.564 125.736 121.223 -0.085 0.000 2.313 455 L HA 0.590 4.929 4.340 -0.002 0.000 0.283 455 L C -1.346 175.346 176.870 -0.297 0.000 1.013 455 L CA -0.087 54.691 54.840 -0.103 0.000 0.816 455 L CB 1.101 43.089 42.059 -0.119 0.000 1.236 455 L HN 0.569 nan 8.230 nan 0.000 0.419 456 Y N 6.902 127.237 120.300 0.058 0.000 2.402 456 Y HA 0.424 4.973 4.550 -0.002 0.000 0.332 456 Y C -1.784 174.122 175.900 0.010 0.000 0.960 456 Y CA -1.717 56.406 58.100 0.039 0.000 1.228 456 Y CB 1.017 39.495 38.460 0.031 0.000 1.120 456 Y HN 0.573 nan 8.280 nan 0.000 0.491 457 P HA 0.176 nan 4.420 nan 0.000 0.228 457 P C 0.321 177.663 177.300 0.071 0.000 1.166 457 P CA 0.601 63.752 63.100 0.086 0.000 0.812 457 P CB 1.031 32.763 31.700 0.053 0.000 0.857 458 G N -1.546 107.284 108.800 0.049 0.000 2.519 458 G HA2 0.392 4.351 3.960 -0.002 0.000 0.292 458 G HA3 0.392 4.351 3.960 -0.002 0.000 0.292 458 G C 0.140 175.036 174.900 -0.007 0.000 1.507 458 G CA -0.144 44.931 45.100 -0.041 0.000 0.806 458 G HN -0.037 nan 8.290 nan 0.000 0.523 459 G N -0.175 108.603 108.800 -0.036 0.000 3.124 459 G HA2 0.351 4.310 3.960 -0.002 0.000 0.212 459 G HA3 0.351 4.310 3.960 -0.002 0.000 0.212 459 G C 0.761 175.653 174.900 -0.013 0.000 1.181 459 G CA 0.810 45.902 45.100 -0.014 0.000 0.803 459 G HN 0.772 nan 8.290 nan 0.000 0.529 460 K N -0.005 120.384 120.400 -0.018 0.000 2.860 460 K HA 0.329 4.648 4.320 -0.002 0.000 0.204 460 K C -0.600 176.020 176.600 0.032 0.000 1.127 460 K CA -0.576 55.714 56.287 0.005 0.000 1.050 460 K CB 0.399 32.899 32.500 -0.001 0.000 0.745 460 K HN 0.074 nan 8.250 nan 0.000 0.459 461 K N 0.422 120.846 120.400 0.040 0.000 2.468 461 K HA 0.376 4.695 4.320 -0.002 0.000 0.252 461 K C -0.859 175.775 176.600 0.057 0.000 0.932 461 K CA -0.325 55.998 56.287 0.061 0.000 0.794 461 K CB 2.009 34.564 32.500 0.092 0.000 1.241 461 K HN 0.074 nan 8.250 nan 0.000 0.428 462 S N 1.685 117.414 115.700 0.048 0.000 2.568 462 S HA -0.050 4.419 4.470 -0.002 0.000 0.282 462 S C 0.902 175.536 174.600 0.058 0.000 1.338 462 S CA -0.123 58.107 58.200 0.050 0.000 1.045 462 S CB 1.013 64.234 63.200 0.036 0.000 0.873 462 S HN 0.786 nan 8.310 nan 0.000 0.516 463 E N 2.145 122.390 120.200 0.075 0.000 2.122 463 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 463 E C 1.186 177.794 176.600 0.013 0.000 0.977 463 E CA 0.589 57.028 56.400 0.063 0.000 0.820 463 E CB -0.156 29.629 29.700 0.141 0.000 0.770 463 E HN 0.615 nan 8.360 nan 0.000 0.462 464 S N 0.969 116.690 115.700 0.035 0.000 3.306 464 S HA -0.082 4.387 4.470 -0.002 0.000 0.195 464 S C -0.060 174.571 174.600 0.051 0.000 0.725 464 S CA 0.370 58.592 58.200 0.037 0.000 1.375 464 S CB -1.170 62.052 63.200 0.036 0.000 1.147 464 S HN 0.203 nan 8.310 nan 0.000 0.466 465 V N 1.873 121.820 119.914 0.055 0.000 2.384 465 V HA 0.357 4.476 4.120 -0.002 0.000 0.257 465 V C 0.211 176.454 176.094 0.247 0.000 0.969 465 V CA -0.778 61.618 62.300 0.160 0.000 0.910 465 V CB 0.717 32.595 31.823 0.091 0.000 1.150 465 V HN 0.361 nan 8.190 nan 0.000 0.481 466 V N 3.417 123.424 119.914 0.156 0.000 2.637 466 V HA 0.317 4.436 4.120 -0.002 0.000 0.296 466 V C -0.317 175.846 176.094 0.115 0.000 1.046 466 V CA 0.030 62.409 62.300 0.131 0.000 1.066 466 V CB 1.129 32.981 31.823 0.049 0.000 0.968 466 V HN 0.713 nan 8.190 nan 0.000 0.483 467 Y N 6.409 126.600 120.300 -0.182 0.000 2.316 467 Y HA 0.508 5.057 4.550 -0.002 0.000 0.331 467 Y C 0.178 175.883 175.900 -0.325 0.000 1.083 467 Y CA -0.212 57.520 58.100 -0.614 0.000 1.206 467 Y CB 0.837 38.789 38.460 -0.847 0.000 1.195 467 Y HN 0.728 nan 8.280 nan 0.000 0.497 468 Q N 4.060 123.318 119.800 -0.904 0.000 2.348 468 Q HA 0.777 5.116 4.340 -0.002 0.000 0.271 468 Q C -0.547 174.725 176.000 -1.214 0.000 1.067 468 Q CA -0.676 54.619 55.803 -0.847 0.000 0.839 468 Q CB 2.436 30.935 28.738 -0.399 0.000 1.354 468 Q HN 1.085 nan 8.270 nan 0.000 0.447 469 G N 0.373 108.676 108.800 -0.828 0.000 2.369 469 G HA2 0.033 3.992 3.960 -0.002 0.000 0.295 469 G HA3 0.033 3.992 3.960 -0.002 0.000 0.295 469 G C -1.012 173.785 174.900 -0.172 0.000 1.298 469 G CA -0.512 44.302 45.100 -0.476 0.000 0.940 469 G HN 0.695 nan 8.290 nan 0.000 0.536 470 S N -0.300 115.399 115.700 -0.002 0.000 2.585 470 S HA 0.476 4.945 4.470 -0.002 0.000 0.273 470 S C 0.772 175.485 174.600 0.188 0.000 1.339 470 S CA -0.373 57.866 58.200 0.065 0.000 1.028 470 S CB 1.215 64.443 63.200 0.047 0.000 0.906 470 S HN 0.764 nan 8.310 nan 0.000 0.528 471 R N 1.501 122.084 120.500 0.138 0.000 3.298 471 R HA 0.127 4.466 4.340 -0.002 0.000 0.249 471 R C 0.616 176.928 176.300 0.019 0.000 1.563 471 R CA 0.000 56.160 56.100 0.100 0.000 1.378 471 R CB -1.517 28.815 30.300 0.052 0.000 1.250 471 R HN 0.804 nan 8.270 nan 0.000 0.580 472 S N -0.106 115.615 115.700 0.035 0.000 2.593 472 S HA 0.042 4.511 4.470 -0.002 0.000 0.269 472 S C 1.336 175.879 174.600 -0.096 0.000 1.334 472 S CA -0.732 57.457 58.200 -0.018 0.000 1.015 472 S CB 1.128 64.330 63.200 0.005 0.000 0.912 472 S HN 0.228 nan 8.310 nan 0.000 0.541 473 L N 1.216 122.335 121.223 -0.173 0.000 2.042 473 L HA -0.029 4.310 4.340 -0.002 0.000 0.210 473 L C 1.850 178.497 176.870 -0.373 0.000 1.076 473 L CA 2.056 56.664 54.840 -0.386 0.000 0.749 473 L CB -1.255 40.546 42.059 -0.429 0.000 0.893 473 L HN 0.811 nan 8.230 nan 0.000 0.432 474 D N -1.432 118.905 120.400 -0.105 0.000 2.117 474 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 474 D C 2.407 178.778 176.300 0.119 0.000 0.982 474 D CA 1.342 55.394 54.000 0.087 0.000 0.828 474 D CB -0.090 40.753 40.800 0.072 0.000 0.967 474 D HN 0.349 nan 8.370 nan 0.000 0.464 475 S N -0.466 115.285 115.700 0.085 0.000 2.370 475 S HA -0.106 4.363 4.470 -0.002 0.000 0.226 475 S C 2.050 176.766 174.600 0.193 0.000 1.033 475 S CA 0.818 59.117 58.200 0.165 0.000 1.011 475 S CB -0.232 63.088 63.200 0.201 0.000 0.852 475 S HN 0.174 nan 8.310 nan 0.000 0.457 476 L N -0.309 120.926 121.223 0.019 0.000 2.044 476 L HA 0.002 4.341 4.340 -0.002 0.000 0.205 476 L C 2.255 179.214 176.870 0.148 0.000 1.075 476 L CA 1.346 56.162 54.840 -0.041 0.000 0.747 476 L CB -0.638 41.285 42.059 -0.227 0.000 0.903 476 L HN 0.346 nan 8.230 nan 0.000 0.435 477 F N 0.399 120.414 119.950 0.108 0.000 2.087 477 F HA -0.344 4.182 4.527 -0.002 0.000 0.299 477 F C 2.386 178.281 175.800 0.158 0.000 1.100 477 F CA 1.400 59.479 58.000 0.132 0.000 1.226 477 F CB -0.231 38.790 39.000 0.035 0.000 0.983 477 F HN 0.183 nan 8.300 nan 0.000 0.479 478 D N -0.408 120.205 120.400 0.356 0.000 2.183 478 D HA -0.169 4.470 4.640 -0.002 0.000 0.203 478 D C 1.893 178.365 176.300 0.287 0.000 0.969 478 D CA 0.624 54.783 54.000 0.266 0.000 0.842 478 D CB -0.227 40.701 40.800 0.214 0.000 0.957 478 D HN 0.122 nan 8.370 nan 0.000 0.484 479 F N 1.175 121.225 119.950 0.167 0.000 2.026 479 F HA -0.139 4.388 4.527 -0.001 0.000 0.296 479 F C 2.074 177.951 175.800 0.128 0.000 1.133 479 F CA 1.378 59.474 58.000 0.161 0.000 1.188 479 F CB -0.721 38.389 39.000 0.183 0.000 0.968 479 F HN -0.049 nan 8.300 nan 0.000 0.476 480 I N 0.334 120.951 120.570 0.079 0.000 2.264 480 I HA -0.351 3.818 4.170 -0.002 0.000 0.248 480 I C 2.583 178.698 176.117 -0.004 0.000 1.111 480 I CA 1.842 63.112 61.300 -0.049 0.000 1.382 480 I CB -0.574 37.485 38.000 0.099 0.000 1.060 480 I HN 0.197 nan 8.210 nan 0.000 0.418 481 K N 1.229 121.689 120.400 0.099 0.000 2.026 481 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 481 K C 1.910 178.528 176.600 0.029 0.000 1.048 481 K CA 1.768 58.104 56.287 0.082 0.000 0.929 481 K CB -0.025 32.544 32.500 0.115 0.000 0.713 481 K HN 0.321 nan 8.250 nan 0.000 0.439 482 E N -0.309 119.909 120.200 0.030 0.000 2.170 482 E HA -0.025 4.324 4.350 -0.002 0.000 0.191 482 E C 1.009 177.583 176.600 -0.042 0.000 0.981 482 E CA 0.665 57.075 56.400 0.017 0.000 0.830 482 E CB 0.242 29.985 29.700 0.073 0.000 0.775 482 E HN 0.380 nan 8.360 nan 0.000 0.470 483 N N 0.211 118.829 118.700 -0.137 0.000 2.187 483 N HA 0.068 4.807 4.740 -0.002 0.000 0.212 483 N C 0.155 175.552 175.510 -0.187 0.000 1.152 483 N CA 0.045 52.977 53.050 -0.198 0.000 0.872 483 N CB 1.453 39.718 38.487 -0.370 0.000 1.025 483 N HN -0.054 nan 8.380 nan 0.000 0.514 484 G N -0.583 108.138 108.800 -0.131 0.000 2.377 484 G HA2 0.091 4.050 3.960 -0.002 0.000 0.299 484 G HA3 0.091 4.050 3.960 -0.002 0.000 0.299 484 G C 0.523 175.416 174.900 -0.011 0.000 1.150 484 G CA -0.255 44.816 45.100 -0.048 0.000 0.847 484 G HN 0.186 nan 8.290 nan 0.000 0.501 485 H N 1.423 120.446 119.070 -0.079 0.000 2.422 485 H HA -0.060 4.495 4.556 -0.002 0.000 0.298 485 H C 1.311 176.451 175.328 -0.314 0.000 1.098 485 H CA 1.728 57.640 56.048 -0.227 0.000 1.315 485 H CB 0.036 29.589 29.762 -0.349 0.000 1.382 485 H HN 0.480 nan 8.280 nan 0.000 0.523 486 F N 0.343 120.344 119.950 0.086 0.000 2.727 486 F HA 0.095 4.621 4.527 -0.002 0.000 0.302 486 F C 0.453 176.254 175.800 0.001 0.000 1.097 486 F CA 0.132 58.163 58.000 0.051 0.000 1.330 486 F CB 0.459 39.484 39.000 0.042 0.000 1.084 486 F HN 0.053 nan 8.300 nan 0.000 0.578 487 D N 0.854 121.315 120.400 0.102 0.000 2.701 487 D HA -0.167 4.472 4.640 -0.002 0.000 0.235 487 D C -0.160 176.195 176.300 0.092 0.000 1.155 487 D CA 0.304 54.339 54.000 0.059 0.000 0.649 487 D CB -1.247 39.563 40.800 0.017 0.000 1.050 487 D HN -0.012 nan 8.370 nan 0.000 0.425 488 V N 1.465 121.452 119.914 0.122 0.000 2.425 488 V HA -0.065 4.054 4.120 -0.002 0.000 0.276 488 V C 0.975 177.149 176.094 0.133 0.000 1.017 488 V CA 0.217 62.592 62.300 0.125 0.000 1.062 488 V CB 1.250 33.137 31.823 0.108 0.000 0.997 488 V HN 0.105 nan 8.190 nan 0.000 0.476 489 D N 4.933 125.384 120.400 0.084 0.000 2.517 489 D HA 0.169 4.808 4.640 -0.002 0.000 0.220 489 D C 1.322 177.594 176.300 -0.047 0.000 1.158 489 D CA 0.323 54.346 54.000 0.037 0.000 0.992 489 D CB 1.106 41.913 40.800 0.013 0.000 1.058 489 D HN 0.597 nan 8.370 nan 0.000 0.516 490 G N 3.151 111.915 108.800 -0.059 0.000 2.448 490 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 490 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 490 G C 1.567 175.776 174.900 -1.151 0.000 1.127 490 G CA 0.715 45.499 45.100 -0.526 0.000 0.766 490 G HN 0.371 nan 8.290 nan 0.000 0.552 491 K N 1.223 121.219 120.400 -0.673 0.000 1.973 491 K HA 0.120 4.439 4.320 -0.002 0.000 0.212 491 K C 2.776 179.238 176.600 -0.230 0.000 1.047 491 K CA 1.675 57.706 56.287 -0.428 0.000 0.937 491 K CB -0.868 31.573 32.500 -0.097 0.000 0.721 491 K HN 0.125 nan 8.250 nan 0.000 0.440 492 A N 0.929 123.665 122.820 -0.140 0.000 1.869 492 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 492 A C 2.217 179.741 177.584 -0.099 0.000 1.203 492 A CA 2.130 54.120 52.037 -0.080 0.000 0.638 492 A CB -1.165 17.805 19.000 -0.051 0.000 0.831 492 A HN 0.419 nan 8.150 nan 0.000 0.450 493 L N -1.753 119.386 121.223 -0.140 0.000 2.043 493 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 493 L C 2.331 179.102 176.870 -0.165 0.000 1.075 493 L CA 2.573 57.327 54.840 -0.143 0.000 0.752 493 L CB -0.866 41.102 42.059 -0.152 0.000 0.891 493 L HN 0.555 nan 8.230 nan 0.000 0.432 494 Y N 0.070 120.142 120.300 -0.379 0.000 2.181 494 Y HA -0.284 4.265 4.550 -0.002 0.000 0.288 494 Y C 2.538 178.351 175.900 -0.144 0.000 1.146 494 Y CA 2.086 60.018 58.100 -0.280 0.000 1.164 494 Y CB -0.024 38.221 38.460 -0.358 0.000 0.982 494 Y HN 0.300 nan 8.280 nan 0.000 0.515 495 E N 0.183 120.392 120.200 0.015 0.000 2.077 495 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 495 E C 1.957 178.511 176.600 -0.076 0.000 0.989 495 E CA 1.465 57.864 56.400 -0.002 0.000 0.800 495 E CB -0.088 29.622 29.700 0.018 0.000 0.746 495 E HN 0.467 nan 8.360 nan 0.000 0.452 496 E N 0.122 120.271 120.200 -0.085 0.000 2.019 496 E HA -0.278 4.071 4.350 -0.002 0.000 0.208 496 E C 1.924 178.453 176.600 -0.118 0.000 1.030 496 E CA 1.655 58.003 56.400 -0.087 0.000 0.856 496 E CB -0.576 29.076 29.700 -0.079 0.000 0.781 496 E HN 0.317 nan 8.360 nan 0.000 0.471 497 A N 0.394 123.116 122.820 -0.163 0.000 1.954 497 A HA -0.417 3.902 4.320 -0.002 0.000 0.222 497 A C 2.204 179.677 177.584 -0.185 0.000 1.199 497 A CA 2.507 54.434 52.037 -0.184 0.000 0.657 497 A CB -0.904 17.944 19.000 -0.253 0.000 0.823 497 A HN 0.387 nan 8.150 nan 0.000 0.463 498 Q N -0.365 119.298 119.800 -0.229 0.000 2.084 498 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 498 Q C 2.011 177.952 176.000 -0.098 0.000 0.978 498 Q CA 2.105 57.802 55.803 -0.177 0.000 0.844 498 Q CB -0.175 28.461 28.738 -0.171 0.000 0.898 498 Q HN 0.910 nan 8.270 nan 0.000 0.426 499 E N 0.020 120.172 120.200 -0.079 0.000 2.072 499 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 499 E C 1.750 178.319 176.600 -0.051 0.000 0.985 499 E CA 1.219 57.588 56.400 -0.052 0.000 0.801 499 E CB -0.164 29.512 29.700 -0.040 0.000 0.750 499 E HN 0.198 nan 8.360 nan 0.000 0.452 500 K N 0.717 121.081 120.400 -0.061 0.000 2.147 500 K HA -0.015 4.304 4.320 -0.002 0.000 0.205 500 K C 2.288 178.857 176.600 -0.052 0.000 1.049 500 K CA 1.086 57.341 56.287 -0.053 0.000 0.936 500 K CB -0.192 32.273 32.500 -0.057 0.000 0.722 500 K HN 0.239 nan 8.250 nan 0.000 0.446 501 A N 1.541 124.323 122.820 -0.065 0.000 1.969 501 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 501 A C 2.117 179.675 177.584 -0.044 0.000 1.169 501 A CA 1.478 53.480 52.037 -0.058 0.000 0.635 501 A CB -0.468 18.487 19.000 -0.075 0.000 0.810 501 A HN 0.296 nan 8.150 nan 0.000 0.445 502 A N -0.029 122.766 122.820 -0.042 0.000 2.236 502 A HA 0.260 4.579 4.320 -0.002 0.000 0.214 502 A C 0.281 177.849 177.584 -0.026 0.000 1.287 502 A CA 0.586 52.605 52.037 -0.030 0.000 0.909 502 A CB -0.590 18.394 19.000 -0.027 0.000 0.839 502 A HN 0.454 nan 8.150 nan 0.000 0.486 503 E N -0.930 119.254 120.200 -0.028 0.000 2.230 503 E HA -0.194 4.155 4.350 -0.002 0.000 0.206 503 E C -0.178 176.409 176.600 -0.021 0.000 1.309 503 E CA 1.438 57.824 56.400 -0.023 0.000 0.697 503 E CB -1.479 28.209 29.700 -0.019 0.000 1.146 503 E HN 0.850 nan 8.360 nan 0.000 0.363 504 E N 0.000 120.185 120.200 -0.025 0.000 2.725 504 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 504 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 504 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 504 E HN 0.000 nan 8.360 nan 0.000 0.440