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 1y9e_1_E DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.051 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 2 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 3 T N 2.154 116.666 114.554 -0.070 0.000 2.900 3 T HA 0.730 5.083 4.350 0.005 0.000 0.303 3 T C -1.230 173.465 174.700 -0.007 0.000 1.142 3 T CA -0.624 61.439 62.100 -0.063 0.000 1.007 3 T CB 1.849 70.633 68.868 -0.139 0.000 1.156 3 T HN 0.322 nan 8.240 nan 0.000 0.490 4 L N 2.266 123.491 121.223 0.003 0.000 2.344 4 L HA 0.932 5.275 4.340 0.005 0.000 0.272 4 L C -0.617 176.322 176.870 0.115 0.000 1.035 4 L CA -0.940 53.893 54.840 -0.011 0.000 0.807 4 L CB 0.857 42.880 42.059 -0.061 0.000 1.237 4 L HN 0.842 nan 8.230 nan 0.000 0.442 5 F N -1.290 118.669 119.950 0.015 0.000 2.770 5 F HA 0.494 5.025 4.527 0.006 0.000 0.313 5 F C -1.694 174.144 175.800 0.063 0.000 1.154 5 F CA -1.081 56.972 58.000 0.087 0.000 0.923 5 F CB 1.274 40.404 39.000 0.216 0.000 1.301 5 F HN 0.314 nan 8.300 nan 0.000 0.449 6 Q N 1.973 121.910 119.800 0.228 0.000 2.293 6 Q HA 0.796 5.139 4.340 0.005 0.000 0.261 6 Q C -0.801 175.347 176.000 0.245 0.000 0.960 6 Q CA -0.713 55.143 55.803 0.088 0.000 0.882 6 Q CB 2.117 30.911 28.738 0.094 0.000 1.275 6 Q HN 1.026 nan 8.270 nan 0.000 0.445 7 A N 2.113 125.008 122.820 0.126 0.000 2.423 7 A HA 0.646 4.969 4.320 0.005 0.000 0.304 7 A C -1.280 176.374 177.584 0.116 0.000 1.104 7 A CA -0.732 51.434 52.037 0.215 0.000 0.757 7 A CB 1.272 20.456 19.000 0.306 0.000 1.313 7 A HN 0.598 nan 8.150 nan 0.000 0.423 8 L N 1.256 122.543 121.223 0.108 0.000 2.268 8 L HA 0.482 4.825 4.340 0.005 0.000 0.289 8 L C 0.175 177.089 176.870 0.074 0.000 1.064 8 L CA 0.303 55.188 54.840 0.076 0.000 0.824 8 L CB 0.504 42.598 42.059 0.058 0.000 1.202 8 L HN 0.805 nan 8.230 nan 0.000 0.433 9 Q N 4.560 124.403 119.800 0.071 0.000 2.297 9 Q HA 0.864 5.207 4.340 0.005 0.000 0.268 9 Q C -1.481 174.556 176.000 0.061 0.000 1.045 9 Q CA -0.849 55.000 55.803 0.078 0.000 0.861 9 Q CB 1.994 30.783 28.738 0.084 0.000 1.344 9 Q HN 0.762 nan 8.270 nan 0.000 0.452 10 A N 1.407 124.285 122.820 0.097 0.000 2.318 10 A HA 0.725 5.049 4.320 0.005 0.000 0.317 10 A C -0.929 176.739 177.584 0.141 0.000 1.159 10 A CA 0.046 52.146 52.037 0.104 0.000 0.799 10 A CB 1.154 20.285 19.000 0.218 0.000 1.194 10 A HN 0.863 nan 8.150 nan 0.000 0.479 11 E N 1.498 121.710 120.200 0.021 0.000 2.238 11 E HA 0.717 5.071 4.350 0.005 0.000 0.267 11 E C -0.868 175.649 176.600 -0.139 0.000 0.887 11 E CA -0.913 55.502 56.400 0.026 0.000 0.769 11 E CB 1.727 31.476 29.700 0.082 0.000 1.187 11 E HN 0.814 nan 8.360 nan 0.000 0.416 12 K N 0.776 121.093 120.400 -0.137 0.000 2.385 12 K HA 0.631 4.954 4.320 0.005 0.000 0.248 12 K C -1.231 175.322 176.600 -0.078 0.000 0.955 12 K CA -0.422 55.725 56.287 -0.233 0.000 0.816 12 K CB 1.311 33.597 32.500 -0.356 0.000 1.250 12 K HN 0.896 nan 8.250 nan 0.000 0.434 13 N N 1.720 120.376 118.700 -0.074 0.000 2.647 13 N HA 0.314 5.057 4.740 0.005 0.000 0.259 13 N C 0.064 175.557 175.510 -0.029 0.000 1.098 13 N CA -0.448 52.585 53.050 -0.028 0.000 0.984 13 N CB 1.646 40.124 38.487 -0.015 0.000 1.683 13 N HN 0.638 nan 8.380 nan 0.000 0.501 14 A N 2.567 125.379 122.820 -0.014 0.000 1.833 14 A HA -0.409 3.914 4.320 0.005 0.000 0.360 14 A C 0.581 178.151 177.584 -0.023 0.000 5.277 14 A CA 2.904 54.934 52.037 -0.011 0.000 1.033 14 A CB -1.753 17.241 19.000 -0.010 0.000 0.922 14 A HN 1.243 nan 8.150 nan 0.000 0.549 15 D N -3.010 117.365 120.400 -0.040 0.000 3.868 15 D HA 0.411 5.054 4.640 0.005 0.000 0.283 15 D C -0.509 175.744 176.300 -0.078 0.000 1.439 15 D CA 0.520 54.485 54.000 -0.057 0.000 0.760 15 D CB -0.861 39.923 40.800 -0.028 0.000 1.335 15 D HN 0.472 nan 8.370 nan 0.000 0.737 16 D N -0.474 119.863 120.400 -0.105 0.000 2.531 16 D HA 0.228 4.871 4.640 0.005 0.000 0.263 16 D C -0.156 176.026 176.300 -0.197 0.000 1.057 16 D CA 0.188 54.116 54.000 -0.119 0.000 0.909 16 D CB 0.660 41.414 40.800 -0.077 0.000 1.236 16 D HN 0.072 nan 8.370 nan 0.000 0.494 17 V N 0.927 120.683 119.914 -0.263 0.000 3.411 17 V HA -0.153 3.970 4.120 0.005 0.000 0.484 17 V C 0.562 176.512 176.094 -0.240 0.000 0.682 17 V CA 0.474 62.552 62.300 -0.370 0.000 2.023 17 V CB -1.867 29.668 31.823 -0.481 0.000 2.468 17 V HN 0.415 nan 8.190 nan 0.000 0.502 18 S N 1.164 116.714 115.700 -0.251 0.000 2.663 18 S HA 0.436 4.909 4.470 0.005 0.000 0.247 18 S C 0.350 174.646 174.600 -0.506 0.000 1.074 18 S CA 0.223 58.225 58.200 -0.331 0.000 0.955 18 S CB 1.475 64.503 63.200 -0.286 0.000 0.901 18 S HN 2.028 nan 8.310 nan 0.000 0.505 19 V N 5.151 124.815 119.914 -0.415 0.000 4.959 19 V HA -0.169 3.954 4.120 0.005 0.000 0.370 19 V C -0.819 175.007 176.094 -0.446 0.000 0.656 19 V CA 0.668 62.773 62.300 -0.325 0.000 1.480 19 V CB -1.969 29.742 31.823 -0.187 0.000 1.789 19 V HN 0.747 nan 8.190 nan 0.000 0.474 20 H N 1.968 121.042 119.070 0.006 0.000 2.731 20 H HA 0.582 5.141 4.556 0.005 0.000 0.368 20 H C -0.166 175.166 175.328 0.007 0.000 1.168 20 H CA -0.917 55.132 56.048 0.002 0.000 1.181 20 H CB 2.196 31.954 29.762 -0.006 0.000 1.743 20 H HN 0.237 nan 8.280 nan 0.000 0.547 21 V N 4.533 124.523 119.914 0.127 0.000 2.341 21 V HA -0.034 4.089 4.120 0.005 0.000 0.248 21 V C 0.398 176.520 176.094 0.048 0.000 1.107 21 V CA -0.065 62.279 62.300 0.074 0.000 1.069 21 V CB -1.036 30.821 31.823 0.057 0.000 1.177 21 V HN 0.504 nan 8.190 nan 0.000 0.492 22 K N 2.893 123.311 120.400 0.030 0.000 2.362 22 K HA 0.489 4.812 4.320 0.005 0.000 0.245 22 K C 0.160 176.710 176.600 -0.083 0.000 1.040 22 K CA -0.620 55.653 56.287 -0.023 0.000 0.961 22 K CB 0.274 32.757 32.500 -0.028 0.000 1.252 22 K HN 0.352 nan 8.250 nan 0.000 0.503 23 T N 2.185 116.665 114.554 -0.123 0.000 2.821 23 T HA 0.401 4.754 4.350 0.005 0.000 0.307 23 T C 0.346 174.875 174.700 -0.284 0.000 1.034 23 T CA -0.700 61.274 62.100 -0.210 0.000 0.953 23 T CB 0.032 68.814 68.868 -0.144 0.000 0.968 23 T HN 0.268 nan 8.240 nan 0.000 0.462 24 I N 1.837 122.095 120.570 -0.521 0.000 2.970 24 I HA 0.543 4.716 4.170 0.005 0.000 0.310 24 I C 0.904 176.652 176.117 -0.616 0.000 1.010 24 I CA -0.937 60.027 61.300 -0.559 0.000 1.228 24 I CB 0.869 38.518 38.000 -0.584 0.000 1.433 24 I HN 0.540 nan 8.210 nan 0.000 0.573 25 S N 0.115 115.653 115.700 -0.270 0.000 2.565 25 S HA 0.229 4.702 4.470 0.005 0.000 0.290 25 S C 1.026 175.738 174.600 0.187 0.000 1.150 25 S CA 0.014 58.175 58.200 -0.065 0.000 1.058 25 S CB 1.502 64.678 63.200 -0.039 0.000 1.032 25 S HN 0.808 nan 8.310 nan 0.000 0.510 26 T N -0.577 114.113 114.554 0.226 0.000 2.946 26 T HA -0.083 4.270 4.350 0.005 0.000 0.271 26 T C 1.026 175.771 174.700 0.075 0.000 1.104 26 T CA 1.404 63.599 62.100 0.159 0.000 1.114 26 T CB -0.687 68.122 68.868 -0.097 0.000 0.867 26 T HN 0.781 nan 8.240 nan 0.000 0.513 27 E N 1.310 121.537 120.200 0.044 0.000 2.358 27 E HA -0.039 4.315 4.350 0.005 0.000 0.195 27 E C 0.819 177.439 176.600 0.033 0.000 1.010 27 E CA 0.914 57.328 56.400 0.023 0.000 0.856 27 E CB 0.108 29.810 29.700 0.002 0.000 0.795 27 E HN 0.753 nan 8.360 nan 0.000 0.504 28 D N 0.303 120.737 120.400 0.055 0.000 2.501 28 D HA 0.077 4.720 4.640 0.005 0.000 0.226 28 D C 0.259 176.609 176.300 0.084 0.000 1.198 28 D CA -0.043 53.987 54.000 0.050 0.000 0.830 28 D CB 0.480 41.297 40.800 0.029 0.000 1.014 28 D HN 0.114 nan 8.370 nan 0.000 0.496 29 L N 1.468 122.761 121.223 0.117 0.000 2.467 29 L HA 0.174 4.517 4.340 0.005 0.000 0.270 29 L C -1.892 175.005 176.870 0.046 0.000 1.205 29 L CA -1.484 53.415 54.840 0.099 0.000 0.828 29 L CB -0.164 41.944 42.059 0.083 0.000 1.101 29 L HN -0.304 nan 8.230 nan 0.000 0.479 30 P HA -0.023 nan 4.420 nan 0.000 0.263 30 P C -0.395 176.895 177.300 -0.017 0.000 1.175 30 P CA 0.357 63.459 63.100 0.005 0.000 0.761 30 P CB 0.454 32.154 31.700 -0.001 0.000 0.794 31 K N 1.666 122.052 120.400 -0.023 0.000 2.354 31 K HA -0.040 4.283 4.320 0.005 0.000 0.194 31 K C 1.352 177.926 176.600 -0.044 0.000 1.045 31 K CA 0.390 56.660 56.287 -0.027 0.000 1.026 31 K CB 0.136 32.626 32.500 -0.017 0.000 0.866 31 K HN 0.544 nan 8.250 nan 0.000 0.530 32 D N 0.942 121.308 120.400 -0.057 0.000 2.084 32 D HA -0.113 4.530 4.640 0.005 0.000 0.194 32 D C 1.158 177.392 176.300 -0.111 0.000 0.990 32 D CA 0.844 54.796 54.000 -0.080 0.000 0.826 32 D CB -1.051 39.694 40.800 -0.093 0.000 0.971 32 D HN 0.041 nan 8.370 nan 0.000 0.453 33 G N 0.353 109.071 108.800 -0.137 0.000 2.794 33 G HA2 0.261 4.225 3.960 0.005 0.000 0.249 33 G HA3 0.261 4.225 3.960 0.005 0.000 0.249 33 G C -0.206 174.614 174.900 -0.133 0.000 1.236 33 G CA -0.367 44.632 45.100 -0.169 0.000 0.880 33 G HN 0.170 nan 8.290 nan 0.000 0.586 34 V N 1.314 121.129 119.914 -0.165 0.000 2.465 34 V HA 0.206 4.329 4.120 0.005 0.000 0.279 34 V C 0.628 176.650 176.094 -0.119 0.000 1.045 34 V CA -0.675 61.540 62.300 -0.142 0.000 0.938 34 V CB 1.405 33.080 31.823 -0.247 0.000 0.986 34 V HN 0.575 nan 8.190 nan 0.000 0.467 35 L N 6.619 127.800 121.223 -0.070 0.000 2.371 35 L HA 0.551 4.894 4.340 0.005 0.000 0.272 35 L C -0.671 176.177 176.870 -0.036 0.000 1.124 35 L CA 0.152 54.970 54.840 -0.037 0.000 0.816 35 L CB 1.108 43.165 42.059 -0.002 0.000 1.129 35 L HN 0.581 nan 8.230 nan 0.000 0.448 36 I N 4.324 124.868 120.570 -0.043 0.000 2.571 36 I HA 0.183 4.356 4.170 0.005 0.000 0.289 36 I C -0.557 175.427 176.117 -0.222 0.000 1.115 36 I CA -0.687 60.546 61.300 -0.110 0.000 1.045 36 I CB 2.232 40.151 38.000 -0.136 0.000 1.238 36 I HN 0.509 nan 8.210 nan 0.000 0.424 37 K N 5.873 126.091 120.400 -0.303 0.000 2.363 37 K HA 0.335 4.659 4.320 0.005 0.000 0.289 37 K C -0.900 175.467 176.600 -0.388 0.000 1.063 37 K CA -0.228 55.706 56.287 -0.588 0.000 0.967 37 K CB 0.506 32.724 32.500 -0.470 0.000 0.987 37 K HN 0.365 nan 8.250 nan 0.000 0.473 38 V N 4.902 124.582 119.914 -0.391 0.000 2.555 38 V HA 0.122 4.245 4.120 0.005 0.000 0.286 38 V C 1.109 177.089 176.094 -0.190 0.000 1.044 38 V CA 0.338 62.507 62.300 -0.218 0.000 1.026 38 V CB 0.912 32.636 31.823 -0.165 0.000 0.981 38 V HN 1.025 nan 8.190 nan 0.000 0.480 39 A N 3.848 126.600 122.820 -0.113 0.000 1.911 39 A HA 0.269 4.593 4.320 0.005 0.000 0.212 39 A C 0.675 178.093 177.584 -0.276 0.000 1.189 39 A CA 0.906 52.851 52.037 -0.153 0.000 0.639 39 A CB 0.068 19.074 19.000 0.010 0.000 0.839 39 A HN 0.715 nan 8.150 nan 0.000 0.449 40 Y N -2.636 117.639 120.300 -0.041 0.000 3.071 40 Y HA 0.451 5.004 4.550 0.006 0.000 0.301 40 Y C 1.414 177.309 175.900 -0.010 0.000 1.657 40 Y CA 0.069 58.159 58.100 -0.017 0.000 1.078 40 Y CB 0.688 39.146 38.460 -0.004 0.000 1.465 40 Y HN 0.134 nan 8.280 nan 0.000 0.496 41 S N -0.236 115.629 115.700 0.275 0.000 2.118 41 S HA 0.508 4.982 4.470 0.005 0.000 0.175 41 S C 0.297 174.957 174.600 0.101 0.000 1.365 41 S CA 0.643 58.944 58.200 0.167 0.000 1.837 41 S CB -0.116 63.197 63.200 0.188 0.000 0.537 41 S HN 1.625 nan 8.310 nan 0.000 0.374 42 G N 0.541 109.402 108.800 0.101 0.000 2.328 42 G HA2 0.030 3.994 3.960 0.005 0.000 0.244 42 G HA3 0.030 3.994 3.960 0.005 0.000 0.244 42 G C -0.668 174.275 174.900 0.071 0.000 1.317 42 G CA -0.495 44.658 45.100 0.088 0.000 1.261 42 G HN 0.517 nan 8.290 nan 0.000 0.648 43 I N 2.373 122.986 120.570 0.072 0.000 2.308 43 I HA 0.241 4.414 4.170 0.005 0.000 0.293 43 I C 0.209 176.366 176.117 0.066 0.000 1.078 43 I CA -0.102 61.233 61.300 0.059 0.000 1.292 43 I CB 0.712 38.742 38.000 0.051 0.000 1.423 43 I HN 0.464 nan 8.210 nan 0.000 0.493 44 N N 4.896 123.634 118.700 0.063 0.000 2.312 44 N HA 0.095 4.838 4.740 0.005 0.000 0.296 44 N C 0.522 176.090 175.510 0.097 0.000 1.193 44 N CA -0.459 52.645 53.050 0.090 0.000 0.773 44 N CB 1.813 40.349 38.487 0.083 0.000 1.435 44 N HN 0.400 nan 8.380 nan 0.000 0.484 45 Y N 2.151 122.461 120.300 0.018 0.000 2.224 45 Y HA -0.108 4.445 4.550 0.005 0.000 0.289 45 Y C 2.338 178.246 175.900 0.013 0.000 1.146 45 Y CA 1.874 59.983 58.100 0.014 0.000 1.182 45 Y CB 0.221 38.687 38.460 0.011 0.000 0.983 45 Y HN 0.620 nan 8.280 nan 0.000 0.524 46 K N -0.064 120.426 120.400 0.150 0.000 2.360 46 K HA -0.157 4.166 4.320 0.005 0.000 0.201 46 K C 1.257 177.857 176.600 -0.000 0.000 1.046 46 K CA 1.558 57.886 56.287 0.068 0.000 0.945 46 K CB -0.025 32.517 32.500 0.070 0.000 0.750 46 K HN 0.369 nan 8.250 nan 0.000 0.464 47 D N -0.648 119.748 120.400 -0.008 0.000 2.201 47 D HA -0.031 4.612 4.640 0.005 0.000 0.209 47 D C 1.805 178.075 176.300 -0.049 0.000 0.961 47 D CA 1.070 55.062 54.000 -0.012 0.000 0.861 47 D CB -0.335 40.470 40.800 0.008 0.000 0.997 47 D HN 0.344 nan 8.370 nan 0.000 0.486 48 G N 2.009 110.744 108.800 -0.107 0.000 2.599 48 G HA2 -0.284 3.679 3.960 0.005 0.000 0.219 48 G HA3 -0.284 3.679 3.960 0.005 0.000 0.219 48 G C 1.789 176.594 174.900 -0.160 0.000 1.193 48 G CA 0.787 45.785 45.100 -0.171 0.000 0.778 48 G HN 0.253 nan 8.290 nan 0.000 0.589 49 L N 0.656 121.757 121.223 -0.202 0.000 2.051 49 L HA -0.198 4.145 4.340 0.005 0.000 0.214 49 L C 3.376 180.241 176.870 -0.009 0.000 1.076 49 L CA 1.322 56.103 54.840 -0.099 0.000 0.758 49 L CB -0.487 41.532 42.059 -0.065 0.000 0.890 49 L HN 0.357 nan 8.230 nan 0.000 0.433 50 A N -0.043 122.779 122.820 0.004 0.000 2.066 50 A HA -0.013 4.310 4.320 0.005 0.000 0.218 50 A C 2.174 179.829 177.584 0.117 0.000 1.157 50 A CA 1.243 53.315 52.037 0.057 0.000 0.670 50 A CB -0.787 18.232 19.000 0.031 0.000 0.804 50 A HN 0.452 nan 8.150 nan 0.000 0.453 51 G N -1.147 107.679 108.800 0.043 0.000 3.026 51 G HA2 0.293 4.257 3.960 0.005 0.000 0.208 51 G HA3 0.293 4.257 3.960 0.005 0.000 0.208 51 G C 0.346 175.239 174.900 -0.012 0.000 1.169 51 G CA 0.662 45.775 45.100 0.021 0.000 0.788 51 G HN 0.504 nan 8.290 nan 0.000 0.533 52 K N -0.350 120.058 120.400 0.013 0.000 2.561 52 K HA 0.579 4.902 4.320 0.005 0.000 0.254 52 K C -0.426 176.172 176.600 -0.004 0.000 0.942 52 K CA -0.574 55.695 56.287 -0.031 0.000 0.818 52 K CB 1.296 33.770 32.500 -0.042 0.000 1.306 52 K HN 0.024 nan 8.250 nan 0.000 0.435 53 A N 2.071 124.863 122.820 -0.046 0.000 2.511 53 A HA 0.470 4.793 4.320 0.005 0.000 0.242 53 A C 1.236 178.825 177.584 0.010 0.000 1.069 53 A CA 1.126 53.151 52.037 -0.020 0.000 0.763 53 A CB -0.725 18.243 19.000 -0.053 0.000 1.001 53 A HN 1.669 nan 8.150 nan 0.000 0.498 54 G N 1.248 110.071 108.800 0.038 0.000 2.176 54 G HA2 -0.129 3.834 3.960 0.005 0.000 0.253 54 G HA3 -0.129 3.834 3.960 0.005 0.000 0.253 54 G C 1.233 176.155 174.900 0.038 0.000 0.979 54 G CA 0.861 45.981 45.100 0.034 0.000 0.641 54 G HN 1.866 nan 8.290 nan 0.000 0.530 55 G N 0.315 109.143 108.800 0.047 0.000 2.471 55 G HA2 0.119 4.082 3.960 0.005 0.000 0.219 55 G HA3 0.119 4.082 3.960 0.005 0.000 0.219 55 G C 0.801 175.729 174.900 0.047 0.000 1.125 55 G CA 1.040 46.163 45.100 0.038 0.000 0.775 55 G HN 1.264 nan 8.290 nan 0.000 0.548 56 N N -1.131 117.604 118.700 0.058 0.000 2.735 56 N HA -0.154 4.589 4.740 0.005 0.000 0.248 56 N C 0.795 176.326 175.510 0.035 0.000 1.083 56 N CA 0.722 53.800 53.050 0.047 0.000 0.703 56 N CB -0.804 37.708 38.487 0.041 0.000 1.005 56 N HN 0.440 nan 8.380 nan 0.000 0.550 57 I N -1.638 118.951 120.570 0.031 0.000 3.345 57 I HA 0.070 4.243 4.170 0.005 0.000 0.258 57 I C 0.421 176.516 176.117 -0.035 0.000 1.134 57 I CA 0.195 61.499 61.300 0.007 0.000 1.457 57 I CB 0.225 38.233 38.000 0.013 0.000 1.425 57 I HN -0.122 nan 8.210 nan 0.000 0.461 58 V N 3.276 123.137 119.914 -0.089 0.000 2.508 58 V HA 0.030 4.153 4.120 0.005 0.000 0.281 58 V C 1.213 177.122 176.094 -0.309 0.000 1.041 58 V CA 0.131 62.269 62.300 -0.271 0.000 1.016 58 V CB 0.917 32.402 31.823 -0.563 0.000 0.984 58 V HN 0.422 nan 8.190 nan 0.000 0.478 59 R N 3.143 123.507 120.500 -0.227 0.000 2.127 59 R HA 0.275 4.618 4.340 0.005 0.000 0.217 59 R C 0.529 176.749 176.300 -0.133 0.000 1.074 59 R CA 0.429 56.459 56.100 -0.116 0.000 0.991 59 R CB 0.360 30.626 30.300 -0.056 0.000 0.895 59 R HN 0.601 nan 8.270 nan 0.000 0.450 60 E N -1.280 118.763 120.200 -0.261 0.000 2.378 60 E HA 0.135 4.489 4.350 0.005 0.000 0.283 60 E C -1.268 175.202 176.600 -0.217 0.000 0.979 60 E CA -0.542 55.775 56.400 -0.137 0.000 0.795 60 E CB 1.352 31.020 29.700 -0.053 0.000 1.221 60 E HN 0.050 nan 8.360 nan 0.000 0.428 61 Y N 0.816 121.130 120.300 0.023 0.000 2.535 61 Y HA 0.176 4.730 4.550 0.006 0.000 0.264 61 Y C -1.497 174.416 175.900 0.022 0.000 1.087 61 Y CA -0.132 57.980 58.100 0.020 0.000 1.285 61 Y CB 0.737 39.206 38.460 0.014 0.000 1.200 61 Y HN 0.226 nan 8.280 nan 0.000 0.514 62 P HA 0.117 nan 4.420 nan 0.000 0.276 62 P C -0.798 176.580 177.300 0.131 0.000 1.243 62 P CA 0.797 63.997 63.100 0.168 0.000 0.768 62 P CB 1.745 33.508 31.700 0.105 0.000 0.856 63 L N 4.515 125.821 121.223 0.139 0.000 2.611 63 L HA 0.391 4.735 4.340 0.005 0.000 0.260 63 L C -1.077 175.847 176.870 0.090 0.000 0.924 63 L CA -0.767 54.122 54.840 0.082 0.000 0.901 63 L CB 2.191 44.257 42.059 0.011 0.000 1.369 63 L HN 0.268 nan 8.230 nan 0.000 0.415 64 I N 5.088 125.711 120.570 0.088 0.000 2.379 64 I HA 0.089 4.262 4.170 0.005 0.000 0.290 64 I C 0.226 176.391 176.117 0.081 0.000 1.063 64 I CA -0.692 60.668 61.300 0.099 0.000 1.351 64 I CB 1.119 39.199 38.000 0.133 0.000 1.410 64 I HN 0.410 nan 8.210 nan 0.000 0.505 65 L N 5.950 127.217 121.223 0.074 0.000 2.516 65 L HA 0.196 4.539 4.340 0.005 0.000 0.288 65 L C 1.038 177.940 176.870 0.053 0.000 1.246 65 L CA 1.060 55.934 54.840 0.057 0.000 0.844 65 L CB 0.228 42.317 42.059 0.051 0.000 1.106 65 L HN 0.902 nan 8.230 nan 0.000 0.509 66 G N 0.813 109.637 108.800 0.040 0.000 2.440 66 G HA2 0.115 4.078 3.960 0.005 0.000 0.114 66 G HA3 0.115 4.078 3.960 0.005 0.000 0.114 66 G C 0.706 175.622 174.900 0.026 0.000 0.940 66 G CA 0.572 45.696 45.100 0.039 0.000 1.305 66 G HN 1.147 nan 8.290 nan 0.000 0.525 67 I N -1.299 119.280 120.570 0.015 0.000 4.300 67 I HA -0.237 3.937 4.170 0.005 0.000 0.079 67 I C -1.159 174.955 176.117 -0.004 0.000 0.562 67 I CA 2.379 63.672 61.300 -0.011 0.000 1.126 67 I CB -1.274 36.712 38.000 -0.024 0.000 1.002 67 I HN 0.368 nan 8.210 nan 0.000 0.174 68 D N 2.267 122.683 120.400 0.025 0.000 2.481 68 D HA 0.870 5.513 4.640 0.005 0.000 0.244 68 D C -0.371 175.955 176.300 0.043 0.000 1.057 68 D CA 0.552 54.578 54.000 0.043 0.000 0.848 68 D CB 1.908 42.754 40.800 0.077 0.000 1.388 68 D HN 0.765 nan 8.370 nan 0.000 0.475 69 A N 0.331 123.170 122.820 0.031 0.000 2.594 69 A HA 0.805 5.129 4.320 0.005 0.000 0.296 69 A C -1.791 175.789 177.584 -0.007 0.000 1.061 69 A CA -0.578 51.469 52.037 0.016 0.000 0.689 69 A CB 1.669 20.664 19.000 -0.008 0.000 1.280 69 A HN 0.628 nan 8.150 nan 0.000 0.406 70 A N 0.363 123.185 122.820 0.003 0.000 2.427 70 A HA 0.962 5.285 4.320 0.005 0.000 0.298 70 A C 0.091 177.661 177.584 -0.022 0.000 1.036 70 A CA 0.278 52.299 52.037 -0.027 0.000 0.701 70 A CB 1.273 20.270 19.000 -0.006 0.000 1.250 70 A HN 2.592 nan 8.150 nan 0.000 0.412 71 G N 0.037 108.801 108.800 -0.062 0.000 2.635 71 G HA2 0.664 4.627 3.960 0.005 0.000 0.194 71 G HA3 0.664 4.627 3.960 0.005 0.000 0.194 71 G C -0.922 173.933 174.900 -0.075 0.000 1.198 71 G CA 0.324 45.381 45.100 -0.072 0.000 0.972 71 G HN 1.218 nan 8.290 nan 0.000 0.520 72 T N 0.308 114.808 114.554 -0.091 0.000 2.879 72 T HA 0.526 4.879 4.350 0.005 0.000 0.290 72 T C -0.336 174.326 174.700 -0.064 0.000 0.993 72 T CA -0.422 61.643 62.100 -0.059 0.000 0.975 72 T CB 1.981 70.816 68.868 -0.054 0.000 0.981 72 T HN 0.582 nan 8.240 nan 0.000 0.439 73 V N 4.294 124.185 119.914 -0.039 0.000 2.506 73 V HA -0.048 4.075 4.120 0.005 0.000 0.296 73 V C 1.555 177.648 176.094 -0.003 0.000 1.004 73 V CA 0.448 62.732 62.300 -0.026 0.000 1.150 73 V CB -0.261 31.574 31.823 0.021 0.000 0.911 73 V HN 0.912 nan 8.190 nan 0.000 0.476 74 V N 3.009 122.925 119.914 0.003 0.000 2.500 74 V HA 0.111 4.234 4.120 0.005 0.000 0.243 74 V C 0.996 177.109 176.094 0.031 0.000 1.039 74 V CA 1.198 63.519 62.300 0.034 0.000 1.053 74 V CB 0.239 32.122 31.823 0.100 0.000 0.695 74 V HN 0.814 nan 8.190 nan 0.000 0.463 75 S N 0.059 115.772 115.700 0.022 0.000 2.511 75 S HA 0.440 4.914 4.470 0.005 0.000 0.233 75 S C -0.722 173.883 174.600 0.008 0.000 1.104 75 S CA -0.268 57.941 58.200 0.015 0.000 1.129 75 S CB 1.284 64.491 63.200 0.011 0.000 1.159 75 S HN 0.390 nan 8.310 nan 0.000 0.451 76 S N 3.361 119.074 115.700 0.022 0.000 2.451 76 S HA 0.492 4.965 4.470 0.005 0.000 0.301 76 S C 0.385 174.998 174.600 0.022 0.000 1.116 76 S CA -0.652 57.566 58.200 0.030 0.000 1.093 76 S CB 0.616 63.870 63.200 0.091 0.000 1.017 76 S HN 0.779 nan 8.310 nan 0.000 0.482 77 N N 3.205 121.911 118.700 0.010 0.000 2.251 77 N HA 0.106 4.849 4.740 0.005 0.000 0.217 77 N C -1.021 174.495 175.510 0.011 0.000 1.124 77 N CA 0.092 53.145 53.050 0.004 0.000 0.843 77 N CB 0.368 38.850 38.487 -0.009 0.000 1.024 77 N HN 0.739 nan 8.380 nan 0.000 0.501 78 D N -0.538 119.883 120.400 0.036 0.000 2.788 78 D HA 0.284 4.928 4.640 0.005 0.000 0.247 78 D C -2.298 174.040 176.300 0.063 0.000 1.236 78 D CA -1.857 52.170 54.000 0.045 0.000 0.898 78 D CB 2.255 43.090 40.800 0.059 0.000 1.401 78 D HN -0.244 nan 8.370 nan 0.000 0.549 79 P HA -0.129 nan 4.420 nan 0.000 0.219 79 P C 0.894 178.140 177.300 -0.090 0.000 1.144 79 P CA 1.072 64.155 63.100 -0.029 0.000 0.806 79 P CB 0.184 31.860 31.700 -0.039 0.000 0.771 80 R N -2.331 118.087 120.500 -0.137 0.000 2.236 80 R HA 0.110 4.453 4.340 0.005 0.000 0.208 80 R C 0.236 176.051 176.300 -0.809 0.000 1.036 80 R CA 0.638 56.472 56.100 -0.443 0.000 1.001 80 R CB -0.176 29.824 30.300 -0.500 0.000 0.896 80 R HN 0.265 nan 8.270 nan 0.000 0.464 81 F N -0.554 119.377 119.950 -0.031 0.000 2.599 81 F HA 0.616 5.148 4.527 0.007 0.000 0.311 81 F C -0.356 175.428 175.800 -0.027 0.000 1.076 81 F CA -1.236 56.746 58.000 -0.031 0.000 0.937 81 F CB 1.864 40.841 39.000 -0.038 0.000 1.282 81 F HN -0.204 nan 8.300 nan 0.000 0.460 82 A N 0.729 123.644 122.820 0.158 0.000 2.486 82 A HA 0.740 5.063 4.320 0.005 0.000 0.300 82 A C -1.465 176.159 177.584 0.066 0.000 1.048 82 A CA -0.983 51.098 52.037 0.073 0.000 0.696 82 A CB 1.024 20.039 19.000 0.025 0.000 1.278 82 A HN 0.618 nan 8.150 nan 0.000 0.405 83 E N 0.867 121.092 120.200 0.042 0.000 2.585 83 E HA 0.394 4.747 4.350 0.005 0.000 0.252 83 E C 1.068 177.684 176.600 0.027 0.000 0.981 83 E CA 1.123 57.542 56.400 0.031 0.000 0.943 83 E CB -0.152 29.562 29.700 0.023 0.000 0.923 83 E HN 1.739 nan 8.360 nan 0.000 0.486 84 G N 2.885 111.699 108.800 0.023 0.000 2.541 84 G HA2 -0.226 3.737 3.960 0.005 0.000 0.201 84 G HA3 -0.226 3.737 3.960 0.005 0.000 0.201 84 G C -0.235 174.677 174.900 0.020 0.000 1.026 84 G CA -0.342 44.768 45.100 0.017 0.000 0.687 84 G HN 0.547 nan 8.290 nan 0.000 0.492 85 D N 2.277 122.700 120.400 0.039 0.000 2.533 85 D HA 0.430 5.073 4.640 0.005 0.000 0.236 85 D C 0.447 176.765 176.300 0.030 0.000 1.137 85 D CA 0.750 54.782 54.000 0.054 0.000 0.867 85 D CB 0.606 41.479 40.800 0.123 0.000 1.170 85 D HN 0.473 nan 8.370 nan 0.000 0.474 86 E N 0.943 121.154 120.200 0.017 0.000 2.174 86 E HA 0.470 4.824 4.350 0.005 0.000 0.282 86 E C -0.576 176.011 176.600 -0.021 0.000 0.992 86 E CA -0.783 55.612 56.400 -0.008 0.000 0.803 86 E CB 1.348 31.043 29.700 -0.008 0.000 1.090 86 E HN 0.286 nan 8.360 nan 0.000 0.396 87 V N 0.555 120.434 119.914 -0.058 0.000 3.120 87 V HA 0.566 4.689 4.120 0.005 0.000 0.303 87 V C -0.798 175.203 176.094 -0.156 0.000 1.238 87 V CA -1.002 61.241 62.300 -0.096 0.000 1.008 87 V CB 1.504 33.273 31.823 -0.091 0.000 1.064 87 V HN 0.530 nan 8.190 nan 0.000 0.434 88 I N 2.586 123.015 120.570 -0.234 0.000 2.437 88 I HA 0.845 5.018 4.170 0.005 0.000 0.298 88 I C 0.446 176.453 176.117 -0.182 0.000 0.984 88 I CA -0.461 60.674 61.300 -0.275 0.000 1.214 88 I CB 1.871 39.533 38.000 -0.564 0.000 1.365 88 I HN 1.044 nan 8.210 nan 0.000 0.469 89 A N 3.981 126.734 122.820 -0.111 0.000 2.359 89 A HA 0.875 5.199 4.320 0.005 0.000 0.303 89 A C -0.596 176.986 177.584 -0.002 0.000 1.066 89 A CA -0.339 51.678 52.037 -0.032 0.000 0.730 89 A CB 1.435 20.423 19.000 -0.020 0.000 1.211 89 A HN 0.635 nan 8.150 nan 0.000 0.439 90 T N 1.198 115.759 114.554 0.012 0.000 3.225 90 T HA 0.632 4.985 4.350 0.005 0.000 0.356 90 T C -0.205 174.409 174.700 -0.142 0.000 1.460 90 T CA 0.483 62.551 62.100 -0.053 0.000 1.126 90 T CB 1.104 69.948 68.868 -0.040 0.000 1.321 90 T HN 2.107 nan 8.240 nan 0.000 0.478 91 S N 1.058 116.612 115.700 -0.243 0.000 3.701 91 S HA -0.143 4.330 4.470 0.005 0.000 0.633 91 S C 0.204 174.434 174.600 -0.618 0.000 2.263 91 S CA 0.476 58.389 58.200 -0.478 0.000 2.658 91 S CB -1.550 61.230 63.200 -0.701 0.000 0.323 91 S HN 1.513 nan 8.310 nan 0.000 1.605 92 Y N -0.126 119.606 120.300 -0.947 0.000 2.887 92 Y HA -0.330 4.223 4.550 0.005 0.000 0.467 92 Y C 1.844 177.266 175.900 -0.796 0.000 1.191 92 Y CA 1.380 58.669 58.100 -1.352 0.000 2.537 92 Y CB -1.434 35.676 38.460 -2.250 0.000 1.225 92 Y HN 0.773 nan 8.280 nan 0.000 0.630 93 E N 0.609 120.521 120.200 -0.480 0.000 2.447 93 E HA 0.154 4.507 4.350 0.005 0.000 0.195 93 E C -0.254 176.351 176.600 0.008 0.000 1.028 93 E CA 0.055 56.425 56.400 -0.051 0.000 0.876 93 E CB 0.005 29.867 29.700 0.269 0.000 0.885 93 E HN 0.190 nan 8.360 nan 0.000 0.500 94 L N 1.181 122.391 121.223 -0.023 0.000 2.660 94 L HA -0.062 4.282 4.340 0.005 0.000 0.272 94 L C 1.288 178.165 176.870 0.011 0.000 1.194 94 L CA 0.825 55.697 54.840 0.053 0.000 0.945 94 L CB -0.133 41.956 42.059 0.049 0.000 1.212 94 L HN 0.323 nan 8.230 nan 0.000 0.490 95 G N 2.287 111.108 108.800 0.035 0.000 2.176 95 G HA2 -0.233 3.730 3.960 0.005 0.000 0.253 95 G HA3 -0.233 3.730 3.960 0.005 0.000 0.253 95 G C 0.432 175.331 174.900 -0.001 0.000 0.979 95 G CA 0.228 45.339 45.100 0.020 0.000 0.641 95 G HN 0.466 nan 8.290 nan 0.000 0.530 96 V N 0.259 120.171 119.914 -0.004 0.000 3.097 96 V HA 0.273 4.396 4.120 0.005 0.000 0.223 96 V C 2.198 178.276 176.094 -0.027 0.000 1.199 96 V CA 2.199 64.486 62.300 -0.020 0.000 1.260 96 V CB 0.591 32.404 31.823 -0.016 0.000 1.155 96 V HN 0.921 nan 8.190 nan 0.000 0.509 97 S N -0.559 115.150 115.700 0.016 0.000 2.629 97 S HA 0.398 4.872 4.470 0.005 0.000 0.236 97 S C 0.433 175.064 174.600 0.052 0.000 1.010 97 S CA -0.282 57.929 58.200 0.018 0.000 0.981 97 S CB 0.435 63.665 63.200 0.050 0.000 0.919 97 S HN 0.419 nan 8.310 nan 0.000 0.514 98 R N 0.739 121.283 120.500 0.075 0.000 2.774 98 R HA 0.296 4.640 4.340 0.005 0.000 0.272 98 R C -1.879 174.474 176.300 0.089 0.000 1.000 98 R CA -0.519 55.642 56.100 0.101 0.000 0.906 98 R CB 1.224 31.631 30.300 0.179 0.000 1.227 98 R HN 0.169 nan 8.270 nan 0.000 0.468 99 D N 1.182 121.633 120.400 0.085 0.000 2.417 99 D HA 0.114 4.757 4.640 0.005 0.000 0.250 99 D C 0.191 176.541 176.300 0.084 0.000 1.166 99 D CA 0.647 54.697 54.000 0.084 0.000 0.881 99 D CB 1.551 42.409 40.800 0.097 0.000 1.164 99 D HN 0.626 nan 8.370 nan 0.000 0.467 100 G N 1.010 109.855 108.800 0.075 0.000 2.574 100 G HA2 0.408 4.372 3.960 0.005 0.000 0.248 100 G HA3 0.408 4.372 3.960 0.005 0.000 0.248 100 G C 0.723 175.655 174.900 0.054 0.000 1.422 100 G CA -0.271 44.867 45.100 0.063 0.000 1.051 100 G HN 0.458 nan 8.290 nan 0.000 0.560 101 G N -0.975 107.850 108.800 0.042 0.000 3.575 101 G HA2 0.329 4.292 3.960 0.005 0.000 0.273 101 G HA3 0.329 4.292 3.960 0.005 0.000 0.273 101 G C 0.416 175.338 174.900 0.036 0.000 1.053 101 G CA -0.382 44.734 45.100 0.027 0.000 0.803 101 G HN 0.303 nan 8.290 nan 0.000 0.528 102 L N 2.621 123.876 121.223 0.053 0.000 2.416 102 L HA 0.390 4.733 4.340 0.005 0.000 0.243 102 L C 0.510 177.431 176.870 0.085 0.000 1.373 102 L CA -0.089 54.786 54.840 0.059 0.000 1.227 102 L CB -0.167 41.926 42.059 0.057 0.000 1.428 102 L HN 0.229 nan 8.230 nan 0.000 0.425 103 S N 1.024 116.773 115.700 0.081 0.000 2.565 103 S HA 0.357 4.831 4.470 0.005 0.000 0.274 103 S C -1.405 173.225 174.600 0.051 0.000 1.144 103 S CA -0.940 57.354 58.200 0.157 0.000 0.849 103 S CB 1.513 64.824 63.200 0.186 0.000 1.103 103 S HN 0.438 nan 8.310 nan 0.000 0.455 104 E N 2.322 122.561 120.200 0.065 0.000 2.171 104 E HA 0.624 4.978 4.350 0.005 0.000 0.271 104 E C -1.386 174.993 176.600 -0.368 0.000 0.916 104 E CA -0.796 55.517 56.400 -0.145 0.000 0.774 104 E CB 0.903 30.574 29.700 -0.049 0.000 1.128 104 E HN 0.712 nan 8.360 nan 0.000 0.403 105 Y N -0.159 119.925 120.300 -0.360 0.000 2.580 105 Y HA -0.066 4.487 4.550 0.006 0.000 0.023 105 Y C -0.507 175.097 175.900 -0.492 0.000 1.784 105 Y CA 0.434 58.181 58.100 -0.590 0.000 1.367 105 Y CB -1.242 36.640 38.460 -0.963 0.000 2.018 105 Y HN 0.993 nan 8.280 nan 0.000 0.264 106 A N 1.913 124.630 122.820 -0.170 0.000 2.604 106 A HA 0.797 5.120 4.320 0.005 0.000 0.295 106 A C -0.887 176.655 177.584 -0.070 0.000 1.067 106 A CA -0.182 51.799 52.037 -0.094 0.000 0.683 106 A CB 1.994 20.957 19.000 -0.061 0.000 1.281 106 A HN 1.240 nan 8.150 nan 0.000 0.407 107 S N 1.071 116.746 115.700 -0.041 0.000 2.577 107 S HA 0.518 4.992 4.470 0.005 0.000 0.294 107 S C -0.690 173.866 174.600 -0.073 0.000 1.161 107 S CA -0.265 57.901 58.200 -0.056 0.000 1.143 107 S CB 0.139 63.315 63.200 -0.041 0.000 0.991 107 S HN 1.978 nan 8.310 nan 0.000 0.475 108 V N 5.897 125.747 119.914 -0.107 0.000 2.532 108 V HA 0.718 4.841 4.120 0.005 0.000 0.295 108 V C -2.685 173.234 176.094 -0.293 0.000 1.041 108 V CA -2.428 59.795 62.300 -0.129 0.000 0.926 108 V CB 1.448 33.264 31.823 -0.012 0.000 0.992 108 V HN 0.605 nan 8.190 nan 0.000 0.457 109 P HA 0.167 nan 4.420 nan 0.000 0.265 109 P C 0.832 177.840 177.300 -0.487 0.000 1.193 109 P CA 0.667 63.388 63.100 -0.632 0.000 0.765 109 P CB 0.841 31.799 31.700 -1.237 0.000 0.823 110 G N 2.672 111.287 108.800 -0.309 0.000 2.432 110 G HA2 -0.238 3.726 3.960 0.005 0.000 0.219 110 G HA3 -0.238 3.726 3.960 0.005 0.000 0.219 110 G C 0.984 175.894 174.900 0.017 0.000 1.135 110 G CA 0.336 45.343 45.100 -0.156 0.000 0.767 110 G HN 0.451 nan 8.290 nan 0.000 0.550 111 D N -0.263 120.070 120.400 -0.111 0.000 2.332 111 D HA -0.126 4.518 4.640 0.005 0.000 0.209 111 D C 1.348 177.677 176.300 0.047 0.000 0.988 111 D CA 0.894 54.845 54.000 -0.081 0.000 0.912 111 D CB 0.005 40.663 40.800 -0.236 0.000 0.899 111 D HN 0.559 nan 8.370 nan 0.000 0.477 112 W N 0.281 121.424 121.300 -0.261 0.000 2.741 112 W HA 0.284 4.946 4.660 0.004 0.000 0.317 112 W C 0.471 176.907 176.519 -0.139 0.000 1.029 112 W CA -0.546 56.594 57.345 -0.341 0.000 1.511 112 W CB -0.403 28.787 29.460 -0.449 0.000 1.025 112 W HN -0.190 nan 8.180 nan 0.000 0.554 113 L N 1.828 123.063 121.223 0.020 0.000 2.416 113 L HA 0.222 4.565 4.340 0.005 0.000 0.272 113 L C 0.560 177.465 176.870 0.058 0.000 1.161 113 L CA -0.324 54.474 54.840 -0.069 0.000 0.845 113 L CB 0.489 42.291 42.059 -0.429 0.000 1.119 113 L HN -0.353 nan 8.230 nan 0.000 0.464 114 V N 3.927 123.821 119.914 -0.033 0.000 2.427 114 V HA 0.498 4.621 4.120 0.005 0.000 0.286 114 V C -2.280 173.783 176.094 -0.051 0.000 1.034 114 V CA -2.216 60.065 62.300 -0.033 0.000 0.893 114 V CB 1.486 33.238 31.823 -0.119 0.000 0.982 114 V HN 0.542 nan 8.190 nan 0.000 0.452 115 P HA 0.091 nan 4.420 nan 0.000 0.264 115 P C -0.457 176.803 177.300 -0.067 0.000 1.183 115 P CA -0.047 63.068 63.100 0.024 0.000 0.763 115 P CB 0.290 32.017 31.700 0.046 0.000 0.807 116 L N 6.902 128.079 121.223 -0.077 0.000 2.477 116 L HA 0.258 4.602 4.340 0.005 0.000 0.272 116 L C -2.144 174.704 176.870 -0.038 0.000 1.157 116 L CA -1.464 53.311 54.840 -0.108 0.000 0.889 116 L CB -0.671 41.340 42.059 -0.080 0.000 1.158 116 L HN 0.306 nan 8.230 nan 0.000 0.473 117 P HA -0.020 nan 4.420 nan 0.000 0.267 117 P C -0.109 177.218 177.300 0.045 0.000 1.201 117 P CA -0.014 63.116 63.100 0.049 0.000 0.775 117 P CB 0.550 32.319 31.700 0.114 0.000 0.854 118 Q N 2.014 121.841 119.800 0.045 0.000 2.167 118 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 118 Q C 0.955 176.981 176.000 0.043 0.000 0.970 118 Q CA 1.571 57.396 55.803 0.036 0.000 0.855 118 Q CB -0.582 28.175 28.738 0.032 0.000 0.911 118 Q HN 0.354 nan 8.270 nan 0.000 0.438 119 N N 0.093 118.829 118.700 0.059 0.000 2.714 119 N HA 0.151 4.894 4.740 0.005 0.000 0.298 119 N C -1.546 174.012 175.510 0.081 0.000 1.298 119 N CA -0.101 52.985 53.050 0.060 0.000 1.007 119 N CB 0.051 38.574 38.487 0.060 0.000 1.318 119 N HN 0.077 nan 8.380 nan 0.000 0.516 120 L N 1.169 122.437 121.223 0.076 0.000 2.639 120 L HA 0.370 4.713 4.340 0.005 0.000 0.264 120 L C -0.519 176.384 176.870 0.055 0.000 0.948 120 L CA -0.304 54.596 54.840 0.100 0.000 0.912 120 L CB 1.339 43.507 42.059 0.183 0.000 1.294 120 L HN 0.331 nan 8.230 nan 0.000 0.412 121 S N 3.948 119.663 115.700 0.025 0.000 2.655 121 S HA 0.451 4.924 4.470 0.005 0.000 0.265 121 S C 1.389 175.980 174.600 -0.015 0.000 1.240 121 S CA -0.716 57.486 58.200 0.002 0.000 0.986 121 S CB 1.358 64.549 63.200 -0.015 0.000 0.985 121 S HN 0.611 nan 8.310 nan 0.000 0.562 122 L N 0.712 121.930 121.223 -0.008 0.000 2.012 122 L HA -0.127 4.217 4.340 0.005 0.000 0.210 122 L C 2.864 179.655 176.870 -0.130 0.000 1.073 122 L CA 1.891 56.729 54.840 -0.003 0.000 0.748 122 L CB -0.618 41.500 42.059 0.098 0.000 0.891 122 L HN 0.848 nan 8.230 nan 0.000 0.431 123 K N 0.449 120.647 120.400 -0.336 0.000 1.987 123 K HA -0.252 4.071 4.320 0.005 0.000 0.216 123 K C 1.959 178.329 176.600 -0.384 0.000 1.051 123 K CA 2.104 57.904 56.287 -0.811 0.000 0.942 123 K CB -0.131 31.936 32.500 -0.721 0.000 0.722 123 K HN 0.336 nan 8.250 nan 0.000 0.444 124 E N 0.730 120.802 120.200 -0.215 0.000 2.086 124 E HA -0.216 4.138 4.350 0.005 0.000 0.200 124 E C 1.110 177.734 176.600 0.040 0.000 1.012 124 E CA 0.875 57.198 56.400 -0.129 0.000 0.812 124 E CB -0.423 29.234 29.700 -0.072 0.000 0.743 124 E HN 0.451 nan 8.360 nan 0.000 0.453 128 Y N 1.395 121.749 120.300 0.089 0.000 2.159 128 Y HA 0.405 4.958 4.550 0.006 0.000 0.285 128 Y C 1.945 177.916 175.900 0.119 0.000 1.106 128 Y CA 1.672 59.830 58.100 0.097 0.000 1.095 128 Y CB -0.169 38.380 38.460 0.148 0.000 1.015 128 Y HN 0.446 nan 8.280 nan 0.000 0.491 129 G N 0.124 109.176 108.800 0.421 0.000 2.601 129 G HA2 -0.353 3.610 3.960 0.005 0.000 0.261 129 G HA3 -0.353 3.610 3.960 0.005 0.000 0.261 129 G C 0.755 175.796 174.900 0.235 0.000 1.289 129 G CA 0.292 45.578 45.100 0.309 0.000 0.920 129 G HN 0.282 nan 8.290 nan 0.000 0.571 130 T N 1.142 115.787 114.554 0.151 0.000 2.746 130 T HA 0.105 4.459 4.350 0.005 0.000 0.267 130 T C 2.849 177.609 174.700 0.100 0.000 1.039 130 T CA 2.735 64.898 62.100 0.106 0.000 1.142 130 T CB -0.565 68.333 68.868 0.051 0.000 0.866 130 T HN 1.455 nan 8.240 nan 0.000 0.444 131 A N 0.964 123.839 122.820 0.092 0.000 2.015 131 A HA 0.183 4.507 4.320 0.005 0.000 0.219 131 A C 2.491 180.101 177.584 0.044 0.000 1.163 131 A CA 1.667 53.741 52.037 0.062 0.000 0.646 131 A CB -1.010 18.031 19.000 0.069 0.000 0.806 131 A HN 0.512 nan 8.150 nan 0.000 0.448 132 G N -1.384 107.464 108.800 0.080 0.000 2.395 132 G HA2 -0.112 3.851 3.960 0.005 0.000 0.214 132 G HA3 -0.112 3.851 3.960 0.005 0.000 0.214 132 G C 1.417 176.189 174.900 -0.214 0.000 1.177 132 G CA 0.955 46.075 45.100 0.032 0.000 0.794 132 G HN 0.498 nan 8.290 nan 0.000 0.532 133 F N 2.182 121.896 119.950 -0.394 0.000 2.234 133 F HA -0.014 4.516 4.527 0.005 0.000 0.299 133 F C 2.722 178.308 175.800 -0.356 0.000 1.087 133 F CA 1.896 59.546 58.000 -0.583 0.000 1.340 133 F CB -0.241 38.421 39.000 -0.563 0.000 1.031 133 F HN 0.084 nan 8.300 nan 0.000 0.500 134 T N 0.547 115.031 114.554 -0.117 0.000 2.708 134 T HA -0.158 4.196 4.350 0.005 0.000 0.266 134 T C 2.258 176.818 174.700 -0.233 0.000 1.037 134 T CA 1.441 63.451 62.100 -0.151 0.000 1.146 134 T CB -0.817 68.030 68.868 -0.036 0.000 0.865 134 T HN 0.359 nan 8.240 nan 0.000 0.435 135 A N 1.489 124.193 122.820 -0.193 0.000 1.902 135 A HA 0.141 4.465 4.320 0.005 0.000 0.217 135 A C 2.643 180.078 177.584 -0.249 0.000 1.181 135 A CA 1.876 53.806 52.037 -0.179 0.000 0.623 135 A CB -1.126 17.803 19.000 -0.119 0.000 0.818 135 A HN 0.508 nan 8.150 nan 0.000 0.443 136 A N -0.693 121.905 122.820 -0.370 0.000 1.933 136 A HA -0.013 4.310 4.320 0.005 0.000 0.218 136 A C 2.093 179.429 177.584 -0.414 0.000 1.175 136 A CA 1.692 53.481 52.037 -0.413 0.000 0.628 136 A CB -0.560 18.093 19.000 -0.579 0.000 0.814 136 A HN 0.624 nan 8.150 nan 0.000 0.444 137 L N 0.248 121.134 121.223 -0.562 0.000 2.046 137 L HA -0.108 4.235 4.340 0.005 0.000 0.208 137 L C 2.493 179.242 176.870 -0.202 0.000 1.077 137 L CA 2.558 57.145 54.840 -0.422 0.000 0.747 137 L CB -0.819 40.927 42.059 -0.522 0.000 0.896 137 L HN 0.320 nan 8.230 nan 0.000 0.432 138 S N -0.992 114.588 115.700 -0.200 0.000 2.368 138 S HA -0.155 4.319 4.470 0.005 0.000 0.225 138 S C 2.000 176.525 174.600 -0.125 0.000 1.030 138 S CA 1.401 59.516 58.200 -0.142 0.000 0.999 138 S CB -0.589 62.526 63.200 -0.141 0.000 0.844 138 S HN 0.370 nan 8.310 nan 0.000 0.459 139 V N 1.519 121.352 119.914 -0.135 0.000 2.287 139 V HA -0.239 3.884 4.120 0.005 0.000 0.248 139 V C 2.287 178.357 176.094 -0.040 0.000 1.053 139 V CA 2.310 64.545 62.300 -0.108 0.000 1.027 139 V CB -0.963 30.802 31.823 -0.098 0.000 0.646 139 V HN 0.496 nan 8.190 nan 0.000 0.447 140 H N 0.533 119.511 119.070 -0.153 0.000 2.389 140 H HA -0.046 4.513 4.556 0.004 0.000 0.299 140 H C 2.421 177.693 175.328 -0.094 0.000 1.081 140 H CA 1.626 57.602 56.048 -0.120 0.000 1.345 140 H CB 0.005 29.671 29.762 -0.161 0.000 1.393 140 H HN 0.168 nan 8.280 nan 0.000 0.520 141 R N -0.187 120.266 120.500 -0.078 0.000 2.148 141 R HA -0.021 4.322 4.340 0.005 0.000 0.223 141 R C 2.343 178.577 176.300 -0.110 0.000 1.088 141 R CA 0.740 56.770 56.100 -0.116 0.000 0.985 141 R CB -0.247 30.008 30.300 -0.075 0.000 0.880 141 R HN 0.392 nan 8.270 nan 0.000 0.451 142 L N 0.424 121.589 121.223 -0.098 0.000 2.131 142 L HA -0.087 4.257 4.340 0.005 0.000 0.206 142 L C 2.046 178.873 176.870 -0.071 0.000 1.087 142 L CA 1.209 55.996 54.840 -0.087 0.000 0.767 142 L CB -0.184 41.809 42.059 -0.110 0.000 0.917 142 L HN 0.164 nan 8.230 nan 0.000 0.441 143 E N -0.408 119.748 120.200 -0.073 0.000 2.158 143 E HA -0.202 4.152 4.350 0.005 0.000 0.191 143 E C 2.095 178.648 176.600 -0.077 0.000 0.982 143 E CA 0.600 56.977 56.400 -0.038 0.000 0.823 143 E CB 0.074 29.775 29.700 0.002 0.000 0.766 143 E HN 0.505 nan 8.360 nan 0.000 0.468 144 Q N 0.382 120.095 119.800 -0.146 0.000 2.291 144 Q HA -0.020 4.323 4.340 0.005 0.000 0.205 144 Q C 1.100 177.053 176.000 -0.079 0.000 0.970 144 Q CA 0.593 56.316 55.803 -0.134 0.000 0.876 144 Q CB 0.183 28.820 28.738 -0.168 0.000 0.935 144 Q HN 0.148 nan 8.270 nan 0.000 0.455 145 N N -0.843 117.816 118.700 -0.068 0.000 2.295 145 N HA 0.070 4.813 4.740 0.005 0.000 0.221 145 N C 0.270 175.760 175.510 -0.033 0.000 1.129 145 N CA 0.741 53.763 53.050 -0.047 0.000 0.836 145 N CB 1.323 39.783 38.487 -0.045 0.000 1.040 145 N HN 0.366 nan 8.380 nan 0.000 0.494 146 G N 0.167 108.954 108.800 -0.022 0.000 2.184 146 G HA2 -0.193 3.770 3.960 0.005 0.000 0.206 146 G HA3 -0.193 3.770 3.960 0.005 0.000 0.206 146 G C -0.027 174.887 174.900 0.023 0.000 0.995 146 G CA -0.540 44.559 45.100 -0.003 0.000 0.651 146 G HN 0.276 nan 8.290 nan 0.000 0.511 147 L N 1.463 122.704 121.223 0.029 0.000 2.426 147 L HA 0.645 4.988 4.340 0.005 0.000 0.271 147 L C 0.146 177.127 176.870 0.185 0.000 1.169 147 L CA 0.865 55.756 54.840 0.085 0.000 0.836 147 L CB 1.374 43.449 42.059 0.026 0.000 1.112 147 L HN 0.317 nan 8.230 nan 0.000 0.465 148 S N 4.715 120.576 115.700 0.269 0.000 2.560 148 S HA 0.383 4.857 4.470 0.005 0.000 0.283 148 S C -2.690 171.952 174.600 0.070 0.000 1.141 148 S CA -0.782 57.501 58.200 0.139 0.000 0.902 148 S CB 1.997 65.225 63.200 0.045 0.000 1.104 148 S HN 0.338 nan 8.310 nan 0.000 0.454 149 P HA 0.209 nan 4.420 nan 0.000 0.258 149 P C 0.333 177.561 177.300 -0.121 0.000 1.563 149 P CA 0.748 63.571 63.100 -0.463 0.000 1.241 149 P CB -0.165 31.121 31.700 -0.690 0.000 1.811 150 E N 1.303 121.511 120.200 0.014 0.000 1.070 150 E HA -0.104 4.249 4.350 0.005 0.000 0.203 150 E C 0.119 176.744 176.600 0.042 0.000 0.978 150 E CA 0.017 56.425 56.400 0.013 0.000 0.828 150 E CB -1.229 28.459 29.700 -0.019 0.000 4.933 150 E HN 0.173 nan 8.360 nan 0.000 0.563 151 K N 1.994 122.435 120.400 0.069 0.000 2.555 151 K HA 0.274 4.597 4.320 0.005 0.000 0.193 151 K C 0.863 177.510 176.600 0.079 0.000 1.032 151 K CA 0.966 57.297 56.287 0.072 0.000 1.004 151 K CB 0.458 33.006 32.500 0.079 0.000 0.804 151 K HN 0.426 nan 8.250 nan 0.000 0.496 152 G N 0.248 109.104 108.800 0.094 0.000 2.357 152 G HA2 -0.143 3.820 3.960 0.005 0.000 0.643 152 G HA3 -0.143 3.820 3.960 0.005 0.000 0.643 152 G C -0.812 174.172 174.900 0.139 0.000 1.358 152 G CA -1.045 44.113 45.100 0.097 0.000 0.986 152 G HN 0.015 nan 8.290 nan 0.000 0.620 153 S N -1.382 114.410 115.700 0.154 0.000 2.566 153 S HA 0.421 4.894 4.470 0.005 0.000 0.280 153 S C 0.662 175.365 174.600 0.173 0.000 1.343 153 S CA -0.076 58.235 58.200 0.186 0.000 1.036 153 S CB 1.237 64.577 63.200 0.233 0.000 0.866 153 S HN 1.145 nan 8.310 nan 0.000 0.526 154 V N 3.472 123.431 119.914 0.075 0.000 2.435 154 V HA 0.380 4.503 4.120 0.005 0.000 0.290 154 V C 0.072 176.078 176.094 -0.147 0.000 1.030 154 V CA -0.675 61.594 62.300 -0.051 0.000 0.881 154 V CB 1.436 33.135 31.823 -0.206 0.000 0.983 154 V HN 0.696 nan 8.190 nan 0.000 0.445 155 L N 5.092 126.146 121.223 -0.282 0.000 2.334 155 L HA 0.626 4.970 4.340 0.005 0.000 0.277 155 L C -0.919 175.747 176.870 -0.340 0.000 1.075 155 L CA -0.371 54.166 54.840 -0.505 0.000 0.804 155 L CB 1.833 43.340 42.059 -0.919 0.000 1.174 155 L HN 0.456 nan 8.230 nan 0.000 0.438 156 V N 2.696 122.434 119.914 -0.292 0.000 2.409 156 V HA 0.258 4.381 4.120 0.005 0.000 0.290 156 V C 0.339 176.315 176.094 -0.197 0.000 1.017 156 V CA -0.686 61.486 62.300 -0.212 0.000 0.841 156 V CB 1.565 33.294 31.823 -0.157 0.000 1.003 156 V HN 0.894 nan 8.190 nan 0.000 0.426 157 T N 0.783 115.225 114.554 -0.187 0.000 2.849 157 T HA 0.528 4.881 4.350 0.005 0.000 0.284 157 T C 1.235 175.874 174.700 -0.102 0.000 1.004 157 T CA 0.332 62.342 62.100 -0.150 0.000 1.021 157 T CB 1.370 70.154 68.868 -0.141 0.000 1.013 157 T HN 1.864 nan 8.240 nan 0.000 0.527 158 G N 0.544 109.299 108.800 -0.075 0.000 2.416 158 G HA2 0.015 3.978 3.960 0.005 0.000 0.301 158 G HA3 0.015 3.978 3.960 0.005 0.000 0.301 158 G C 0.477 175.355 174.900 -0.037 0.000 0.985 158 G CA 0.228 45.296 45.100 -0.052 0.000 0.934 158 G HN 1.477 nan 8.290 nan 0.000 0.513 159 A N -1.775 121.023 122.820 -0.037 0.000 2.536 159 A HA 0.575 4.898 4.320 0.005 0.000 0.234 159 A C 1.747 179.357 177.584 0.044 0.000 1.076 159 A CA 1.827 53.856 52.037 -0.014 0.000 0.769 159 A CB 0.047 19.029 19.000 -0.030 0.000 1.020 159 A HN 1.678 nan 8.150 nan 0.000 0.508 160 T N -0.382 114.243 114.554 0.118 0.000 11.811 160 T HA -0.192 4.161 4.350 0.005 0.000 0.388 160 T C 1.156 175.912 174.700 0.094 0.000 1.661 160 T CA 2.126 64.332 62.100 0.176 0.000 2.701 160 T CB -1.873 67.049 68.868 0.091 0.000 2.550 160 T HN 2.218 nan 8.240 nan 0.000 0.719 161 G N 0.180 109.003 108.800 0.040 0.000 2.750 161 G HA2 0.390 4.354 3.960 0.005 0.000 0.250 161 G HA3 0.390 4.354 3.960 0.005 0.000 0.250 161 G C 1.275 176.197 174.900 0.036 0.000 1.230 161 G CA 0.249 45.357 45.100 0.013 0.000 0.883 161 G HN 0.760 nan 8.290 nan 0.000 0.573 162 G N -1.020 107.795 108.800 0.026 0.000 2.586 162 G HA2 -0.223 3.740 3.960 0.005 0.000 0.218 162 G HA3 -0.223 3.740 3.960 0.005 0.000 0.218 162 G C 1.667 176.587 174.900 0.034 0.000 1.216 162 G CA 1.628 46.754 45.100 0.043 0.000 0.786 162 G HN 0.529 nan 8.290 nan 0.000 0.583 163 V N 1.158 121.073 119.914 0.002 0.000 2.407 163 V HA 0.068 4.191 4.120 0.005 0.000 0.245 163 V C 3.074 179.151 176.094 -0.030 0.000 1.041 163 V CA 1.820 64.109 62.300 -0.018 0.000 1.040 163 V CB -0.658 31.140 31.823 -0.042 0.000 0.671 163 V HN 0.479 nan 8.190 nan 0.000 0.455 164 G N 0.100 108.881 108.800 -0.032 0.000 2.403 164 G HA2 -0.086 3.877 3.960 0.005 0.000 0.216 164 G HA3 -0.086 3.877 3.960 0.005 0.000 0.216 164 G C 1.643 176.526 174.900 -0.029 0.000 1.154 164 G CA 0.839 45.912 45.100 -0.046 0.000 0.784 164 G HN 0.551 nan 8.290 nan 0.000 0.538 165 G N 1.373 110.179 108.800 0.011 0.000 2.476 165 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 165 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 165 G C 1.683 176.574 174.900 -0.016 0.000 1.164 165 G CA 1.077 46.186 45.100 0.016 0.000 0.768 165 G HN 0.437 nan 8.290 nan 0.000 0.560 166 I N 0.891 121.467 120.570 0.009 0.000 2.584 166 I HA 0.049 4.222 4.170 0.005 0.000 0.255 166 I C 3.207 179.325 176.117 0.002 0.000 1.145 166 I CA 0.793 62.111 61.300 0.030 0.000 1.462 166 I CB -0.477 37.581 38.000 0.097 0.000 1.102 166 I HN 0.240 nan 8.210 nan 0.000 0.433 167 A N 1.279 124.080 122.820 -0.032 0.000 1.902 167 A HA -0.126 4.197 4.320 0.005 0.000 0.217 167 A C 2.487 180.032 177.584 -0.065 0.000 1.181 167 A CA 1.555 53.554 52.037 -0.064 0.000 0.623 167 A CB -0.902 18.047 19.000 -0.085 0.000 0.818 167 A HN 0.215 nan 8.150 nan 0.000 0.443 168 V N 0.246 120.120 119.914 -0.067 0.000 2.295 168 V HA -0.156 3.967 4.120 0.005 0.000 0.246 168 V C 1.785 177.847 176.094 -0.053 0.000 1.049 168 V CA 1.696 63.952 62.300 -0.074 0.000 1.024 168 V CB -0.768 31.000 31.823 -0.092 0.000 0.648 168 V HN 0.491 nan 8.190 nan 0.000 0.447 172 N N 0.876 119.625 118.700 0.082 0.000 2.333 172 N HA -0.169 4.574 4.740 0.005 0.000 0.178 172 N C 1.681 177.223 175.510 0.054 0.000 1.018 172 N CA 1.337 54.427 53.050 0.067 0.000 0.882 172 N CB 0.736 39.236 38.487 0.022 0.000 0.984 172 N HN 0.250 nan 8.380 nan 0.000 0.434 173 K N 1.578 122.008 120.400 0.050 0.000 2.032 173 K HA -0.038 4.285 4.320 0.005 0.000 0.209 173 K C 1.803 178.427 176.600 0.040 0.000 1.048 173 K CA 1.170 57.481 56.287 0.039 0.000 0.927 173 K CB -0.160 32.368 32.500 0.047 0.000 0.712 173 K HN -0.015 nan 8.250 nan 0.000 0.441 174 R N -0.457 120.087 120.500 0.074 0.000 2.355 174 R HA -0.040 4.303 4.340 0.005 0.000 0.219 174 R C 1.233 177.496 176.300 -0.062 0.000 1.107 174 R CA 1.106 57.233 56.100 0.046 0.000 1.021 174 R CB -0.494 29.906 30.300 0.167 0.000 0.852 174 R HN 0.699 nan 8.270 nan 0.000 0.475 175 G N -0.657 108.126 108.800 -0.028 0.000 2.194 175 G HA2 -0.293 3.671 3.960 0.005 0.000 0.236 175 G HA3 -0.293 3.671 3.960 0.005 0.000 0.236 175 G C -0.013 174.831 174.900 -0.093 0.000 0.987 175 G CA -0.087 44.958 45.100 -0.091 0.000 0.635 175 G HN 0.346 nan 8.290 nan 0.000 0.520 176 Y N 1.978 122.275 120.300 -0.005 0.000 2.336 176 Y HA 0.379 4.932 4.550 0.005 0.000 0.331 176 Y C 0.803 176.704 175.900 0.001 0.000 1.211 176 Y CA -0.191 57.908 58.100 -0.001 0.000 1.346 176 Y CB 0.614 39.069 38.460 -0.008 0.000 1.271 176 Y HN 0.062 nan 8.280 nan 0.000 0.538 177 D N 2.500 123.001 120.400 0.167 0.000 2.339 177 D HA 0.138 4.781 4.640 0.005 0.000 0.256 177 D C -0.758 175.603 176.300 0.101 0.000 1.214 177 D CA 0.198 54.263 54.000 0.108 0.000 0.877 177 D CB 1.285 42.137 40.800 0.088 0.000 1.111 177 D HN 0.138 nan 8.370 nan 0.000 0.478 178 V N 3.239 123.188 119.914 0.058 0.000 2.481 178 V HA 0.237 4.360 4.120 0.005 0.000 0.286 178 V C 0.393 176.484 176.094 -0.005 0.000 1.042 178 V CA -0.641 61.664 62.300 0.009 0.000 0.928 178 V CB 2.007 33.821 31.823 -0.016 0.000 0.986 178 V HN 0.225 nan 8.190 nan 0.000 0.462 179 V N 4.225 124.114 119.914 -0.041 0.000 2.444 179 V HA 0.770 4.893 4.120 0.005 0.000 0.294 179 V C 0.233 176.256 176.094 -0.118 0.000 1.022 179 V CA -0.528 61.749 62.300 -0.039 0.000 0.850 179 V CB 1.641 33.459 31.823 -0.008 0.000 0.992 179 V HN 0.978 nan 8.190 nan 0.000 0.426 180 A N 3.611 126.382 122.820 -0.080 0.000 2.324 180 A HA 0.859 5.182 4.320 0.005 0.000 0.330 180 A C 0.026 177.560 177.584 -0.084 0.000 1.165 180 A CA -0.413 51.566 52.037 -0.096 0.000 0.813 180 A CB 1.508 20.471 19.000 -0.063 0.000 1.197 180 A HN 1.001 nan 8.150 nan 0.000 0.484 181 S N 1.643 117.281 115.700 -0.104 0.000 2.473 181 S HA 0.837 5.311 4.470 0.005 0.000 0.307 181 S C -0.209 174.368 174.600 -0.038 0.000 1.094 181 S CA 0.239 58.397 58.200 -0.069 0.000 1.070 181 S CB 1.132 64.270 63.200 -0.104 0.000 1.019 181 S HN 1.385 nan 8.310 nan 0.000 0.480 182 T N 0.811 115.359 114.554 -0.009 0.000 2.812 182 T HA 0.623 4.977 4.350 0.005 0.000 0.294 182 T C 1.116 175.822 174.700 0.010 0.000 1.159 182 T CA -0.400 61.701 62.100 0.001 0.000 1.008 182 T CB 0.823 69.700 68.868 0.015 0.000 1.289 182 T HN 0.687 nan 8.240 nan 0.000 0.514 183 G N 0.663 109.470 108.800 0.010 0.000 2.448 183 G HA2 0.038 4.001 3.960 0.005 0.000 0.218 183 G HA3 0.038 4.001 3.960 0.005 0.000 0.218 183 G C 0.549 175.457 174.900 0.013 0.000 1.135 183 G CA 0.122 45.229 45.100 0.013 0.000 0.784 183 G HN 1.009 nan 8.290 nan 0.000 0.543 184 N N -0.802 117.907 118.700 0.016 0.000 2.370 184 N HA 0.245 4.988 4.740 0.005 0.000 0.303 184 N C 0.502 176.025 175.510 0.021 0.000 1.103 184 N CA -0.826 52.233 53.050 0.015 0.000 0.848 184 N CB 1.497 39.989 38.487 0.008 0.000 1.235 184 N HN -0.099 nan 8.380 nan 0.000 0.496 185 R N 0.775 121.286 120.500 0.018 0.000 2.240 185 R HA 0.060 4.403 4.340 0.005 0.000 0.203 185 R C 0.565 176.879 176.300 0.024 0.000 1.011 185 R CA 0.540 56.652 56.100 0.020 0.000 1.007 185 R CB -0.055 30.254 30.300 0.015 0.000 0.911 185 R HN 0.648 nan 8.270 nan 0.000 0.468 186 E N 1.141 121.354 120.200 0.022 0.000 2.318 186 E HA 0.098 4.452 4.350 0.005 0.000 0.193 186 E C 1.741 178.368 176.600 0.045 0.000 0.998 186 E CA 0.637 57.052 56.400 0.025 0.000 0.859 186 E CB 0.041 29.748 29.700 0.012 0.000 0.812 186 E HN 0.227 nan 8.360 nan 0.000 0.492 187 A N 1.638 124.491 122.820 0.054 0.000 2.125 187 A HA -0.051 4.272 4.320 0.005 0.000 0.219 187 A C 2.313 179.971 177.584 0.124 0.000 1.156 187 A CA 1.339 53.443 52.037 0.112 0.000 0.671 187 A CB -0.438 18.637 19.000 0.124 0.000 0.794 187 A HN 0.226 nan 8.150 nan 0.000 0.459 188 A N 1.040 123.903 122.820 0.072 0.000 1.883 188 A HA -0.378 3.945 4.320 0.005 0.000 0.222 188 A C 1.742 179.358 177.584 0.054 0.000 1.339 188 A CA 2.457 54.524 52.037 0.051 0.000 0.692 188 A CB -1.021 18.000 19.000 0.035 0.000 0.845 188 A HN 0.502 nan 8.150 nan 0.000 0.467 189 D N -2.157 118.281 120.400 0.064 0.000 2.117 189 D HA -0.144 4.499 4.640 0.005 0.000 0.197 189 D C 1.708 178.053 176.300 0.076 0.000 0.987 189 D CA 1.646 55.680 54.000 0.057 0.000 0.829 189 D CB -0.634 40.202 40.800 0.059 0.000 0.961 189 D HN 0.673 nan 8.370 nan 0.000 0.460 190 Y N 1.297 121.596 120.300 -0.002 0.000 2.151 190 Y HA -0.179 4.374 4.550 0.006 0.000 0.284 190 Y C 1.987 177.884 175.900 -0.005 0.000 1.166 190 Y CA 1.317 59.414 58.100 -0.004 0.000 1.163 190 Y CB -0.484 37.974 38.460 -0.004 0.000 0.974 190 Y HN -0.040 nan 8.280 nan 0.000 0.511 191 L N -0.130 121.028 121.223 -0.107 0.000 2.095 191 L HA -0.170 4.173 4.340 0.005 0.000 0.204 191 L C 2.582 179.361 176.870 -0.151 0.000 1.080 191 L CA 1.075 55.798 54.840 -0.196 0.000 0.759 191 L CB -0.470 41.564 42.059 -0.042 0.000 0.914 191 L HN 0.069 nan 8.230 nan 0.000 0.439 192 K N 0.137 120.492 120.400 -0.074 0.000 2.089 192 K HA -0.301 4.022 4.320 0.005 0.000 0.210 192 K C 2.036 178.588 176.600 -0.079 0.000 1.048 192 K CA 2.062 58.316 56.287 -0.054 0.000 0.926 192 K CB -0.271 32.217 32.500 -0.021 0.000 0.714 192 K HN 0.351 nan 8.250 nan 0.000 0.448 193 Q N 1.041 120.779 119.800 -0.103 0.000 2.245 193 Q HA -0.015 4.328 4.340 0.005 0.000 0.201 193 Q C 1.837 177.743 176.000 -0.156 0.000 0.955 193 Q CA 0.844 56.587 55.803 -0.100 0.000 0.870 193 Q CB -0.104 28.604 28.738 -0.051 0.000 0.945 193 Q HN 0.257 nan 8.270 nan 0.000 0.461 194 L N -0.721 120.344 121.223 -0.264 0.000 2.362 194 L HA 0.095 4.438 4.340 0.005 0.000 0.219 194 L C 1.156 177.947 176.870 -0.131 0.000 1.134 194 L CA 0.906 55.599 54.840 -0.245 0.000 0.807 194 L CB -0.269 41.581 42.059 -0.349 0.000 0.927 194 L HN 0.655 nan 8.230 nan 0.000 0.447 195 G N -0.828 107.912 108.800 -0.100 0.000 2.164 195 G HA2 -0.105 3.858 3.960 0.005 0.000 0.154 195 G HA3 -0.105 3.858 3.960 0.005 0.000 0.154 195 G C 0.198 175.072 174.900 -0.044 0.000 1.014 195 G CA -0.229 44.837 45.100 -0.056 0.000 0.683 195 G HN 0.399 nan 8.290 nan 0.000 0.500 196 A N 0.403 123.189 122.820 -0.057 0.000 2.401 196 A HA 0.767 5.091 4.320 0.005 0.000 0.259 196 A C 1.405 178.980 177.584 -0.015 0.000 1.103 196 A CA 0.993 53.007 52.037 -0.039 0.000 0.789 196 A CB 0.718 19.688 19.000 -0.050 0.000 1.035 196 A HN 0.779 nan 8.150 nan 0.000 0.491 197 S N 0.532 116.233 115.700 0.002 0.000 2.425 197 S HA 0.032 4.505 4.470 0.005 0.000 0.225 197 S C 0.777 175.391 174.600 0.023 0.000 1.024 197 S CA 1.096 59.306 58.200 0.016 0.000 0.951 197 S CB -0.080 63.138 63.200 0.031 0.000 0.796 197 S HN 0.919 nan 8.310 nan 0.000 0.498 198 E N -0.453 119.764 120.200 0.028 0.000 2.458 198 E HA 0.637 4.990 4.350 0.005 0.000 0.278 198 E C -1.800 174.816 176.600 0.026 0.000 1.004 198 E CA -0.885 55.535 56.400 0.033 0.000 0.823 198 E CB 1.584 31.315 29.700 0.052 0.000 1.396 198 E HN -0.085 nan 8.360 nan 0.000 0.463 199 V N 1.368 121.299 119.914 0.028 0.000 2.841 199 V HA 0.586 4.709 4.120 0.005 0.000 0.310 199 V C -0.259 175.853 176.094 0.031 0.000 1.090 199 V CA -0.544 61.766 62.300 0.018 0.000 0.930 199 V CB 1.545 33.378 31.823 0.016 0.000 1.014 199 V HN 0.734 nan 8.190 nan 0.000 0.425 200 I N 0.809 121.393 120.570 0.024 0.000 3.191 200 I HA 0.876 5.050 4.170 0.005 0.000 0.313 200 I C -0.047 176.088 176.117 0.030 0.000 1.193 200 I CA -0.654 60.673 61.300 0.045 0.000 0.968 200 I CB 2.380 40.433 38.000 0.088 0.000 1.262 200 I HN 0.622 nan 8.210 nan 0.000 0.456 201 S N 1.599 117.324 115.700 0.042 0.000 2.693 201 S HA 0.486 4.959 4.470 0.005 0.000 0.276 201 S C 0.830 175.448 174.600 0.031 0.000 1.192 201 S CA -0.703 57.516 58.200 0.031 0.000 0.994 201 S CB 1.590 64.808 63.200 0.031 0.000 1.012 201 S HN 0.815 nan 8.310 nan 0.000 0.550 202 R N 0.570 121.086 120.500 0.027 0.000 2.096 202 R HA -0.065 4.278 4.340 0.005 0.000 0.235 202 R C 1.867 178.204 176.300 0.061 0.000 1.127 202 R CA 1.716 57.838 56.100 0.037 0.000 0.968 202 R CB -0.516 29.809 30.300 0.042 0.000 0.861 202 R HN 0.690 nan 8.270 nan 0.000 0.440 203 E N 0.909 121.133 120.200 0.040 0.000 2.150 203 E HA -0.126 4.227 4.350 0.005 0.000 0.193 203 E C 1.275 177.911 176.600 0.060 0.000 0.985 203 E CA 0.910 57.325 56.400 0.025 0.000 0.814 203 E CB -0.104 29.590 29.700 -0.011 0.000 0.752 203 E HN 0.217 nan 8.360 nan 0.000 0.466 204 D N -0.325 120.124 120.400 0.082 0.000 2.389 204 D HA -0.103 4.540 4.640 0.005 0.000 0.221 204 D C 1.159 177.600 176.300 0.235 0.000 0.974 204 D CA 0.659 54.740 54.000 0.135 0.000 0.923 204 D CB 0.360 41.245 40.800 0.142 0.000 0.892 204 D HN 0.108 nan 8.370 nan 0.000 0.518 205 V N -1.417 118.617 119.914 0.200 0.000 3.250 205 V HA 0.079 4.203 4.120 0.005 0.000 0.240 205 V C -0.204 176.051 176.094 0.268 0.000 1.275 205 V CA -0.186 62.274 62.300 0.268 0.000 1.206 205 V CB 0.636 32.516 31.823 0.095 0.000 0.976 205 V HN 0.068 nan 8.190 nan 0.000 0.467 206 Y N 1.964 122.307 120.300 0.071 0.000 2.386 206 Y HA 0.565 5.119 4.550 0.006 0.000 0.334 206 Y C -0.390 175.534 175.900 0.039 0.000 1.002 206 Y CA -0.668 57.464 58.100 0.053 0.000 1.068 206 Y CB 1.747 40.230 38.460 0.039 0.000 1.203 206 Y HN 0.267 nan 8.280 nan 0.000 0.443 207 D N 2.184 122.283 120.400 -0.502 0.000 2.334 207 D HA -0.010 4.633 4.640 0.005 0.000 0.095 207 D C 1.696 177.759 176.300 -0.394 0.000 1.492 207 D CA 0.332 54.073 54.000 -0.431 0.000 1.287 207 D CB -0.507 40.195 40.800 -0.164 0.000 2.525 207 D HN 0.823 nan 8.370 nan 0.000 0.221 208 G N 1.715 110.416 108.800 -0.165 0.000 4.421 208 G HA2 -0.414 3.549 3.960 0.005 0.000 0.222 208 G HA3 -0.414 3.549 3.960 0.005 0.000 0.222 208 G C 1.271 176.167 174.900 -0.007 0.000 1.040 208 G CA 4.060 49.131 45.100 -0.048 0.000 0.609 208 G HN 1.009 nan 8.290 nan 0.000 0.792 209 T N -1.607 112.912 114.554 -0.058 0.000 9.697 209 T HA -0.367 3.986 4.350 0.005 0.000 0.301 209 T C 0.536 175.372 174.700 0.226 0.000 1.577 209 T CA 1.435 63.611 62.100 0.126 0.000 1.753 209 T CB -0.743 68.177 68.868 0.086 0.000 2.069 209 T HN 0.975 nan 8.240 nan 0.000 0.499 210 L N 1.397 122.710 121.223 0.151 0.000 2.611 210 L HA 0.548 4.891 4.340 0.005 0.000 0.263 210 L C -0.842 176.081 176.870 0.089 0.000 0.969 210 L CA -0.937 53.987 54.840 0.140 0.000 0.894 210 L CB 2.041 44.180 42.059 0.134 0.000 1.229 210 L HN 0.437 nan 8.230 nan 0.000 0.416 211 K N 0.931 121.373 120.400 0.070 0.000 2.203 211 K HA 0.683 5.007 4.320 0.005 0.000 0.251 211 K C 0.906 177.537 176.600 0.052 0.000 0.944 211 K CA -0.221 56.092 56.287 0.043 0.000 0.829 211 K CB 2.169 34.678 32.500 0.017 0.000 1.125 211 K HN 0.500 nan 8.250 nan 0.000 0.430 212 A N 2.588 125.435 122.820 0.045 0.000 1.894 212 A HA -0.154 4.169 4.320 0.005 0.000 0.220 212 A C 0.449 178.071 177.584 0.063 0.000 1.237 212 A CA 1.504 53.590 52.037 0.081 0.000 0.660 212 A CB -0.491 18.468 19.000 -0.068 0.000 0.835 212 A HN 0.540 nan 8.150 nan 0.000 0.461 213 L N -0.781 120.438 121.223 -0.007 0.000 2.438 213 L HA 0.445 4.789 4.340 0.005 0.000 0.270 213 L C -0.763 176.095 176.870 -0.021 0.000 0.972 213 L CA -0.515 54.320 54.840 -0.009 0.000 0.831 213 L CB 2.378 44.414 42.059 -0.037 0.000 1.273 213 L HN 0.245 nan 8.230 nan 0.000 0.405 214 S N 1.026 116.714 115.700 -0.020 0.000 2.806 214 S HA 0.562 5.035 4.470 0.005 0.000 0.315 214 S C -0.792 173.772 174.600 -0.059 0.000 1.127 214 S CA -0.957 57.222 58.200 -0.035 0.000 0.918 214 S CB 1.714 64.899 63.200 -0.026 0.000 1.240 214 S HN 0.355 nan 8.310 nan 0.000 0.552 215 K N 1.972 122.324 120.400 -0.080 0.000 2.448 215 K HA 0.151 4.475 4.320 0.005 0.000 0.278 215 K C 0.058 176.567 176.600 -0.151 0.000 1.009 215 K CA 0.282 56.507 56.287 -0.104 0.000 0.995 215 K CB 0.055 32.490 32.500 -0.108 0.000 0.917 215 K HN 0.377 nan 8.250 nan 0.000 0.481 216 Q N 2.054 121.773 119.800 -0.135 0.000 2.313 216 Q HA 0.008 4.351 4.340 0.005 0.000 0.266 216 Q C 0.236 176.076 176.000 -0.267 0.000 0.989 216 Q CA 0.451 56.164 55.803 -0.150 0.000 0.890 216 Q CB 0.793 29.483 28.738 -0.080 0.000 1.200 216 Q HN 0.526 nan 8.270 nan 0.000 0.396 217 Q N 1.282 120.829 119.800 -0.421 0.000 2.171 217 Q HA 0.079 4.422 4.340 0.005 0.000 0.250 217 Q C 0.304 175.850 176.000 -0.757 0.000 0.791 217 Q CA 0.032 55.366 55.803 -0.782 0.000 0.950 217 Q CB 1.111 28.863 28.738 -1.644 0.000 1.151 217 Q HN 0.754 nan 8.270 nan 0.000 0.480 218 W N -0.919 120.375 121.300 -0.010 0.000 4.084 218 W HA 0.297 4.960 4.660 0.005 0.000 0.203 218 W C 1.279 177.789 176.519 -0.015 0.000 1.101 218 W CA 0.216 57.553 57.345 -0.014 0.000 1.673 218 W CB 0.444 29.889 29.460 -0.024 0.000 0.705 218 W HN 0.139 nan 8.180 nan 0.000 0.897 219 Q N -0.614 119.282 119.800 0.160 0.000 7.021 219 Q HA -0.147 4.196 4.340 0.005 0.000 0.333 219 Q C 0.562 176.603 176.000 0.067 0.000 1.638 219 Q CA 1.700 57.562 55.803 0.099 0.000 0.482 219 Q CB -1.633 27.168 28.738 0.105 0.000 0.170 219 Q HN 0.348 nan 8.270 nan 0.000 0.808 220 G N -0.241 108.607 108.800 0.080 0.000 2.342 220 G HA2 0.685 4.648 3.960 0.005 0.000 0.297 220 G HA3 0.685 4.648 3.960 0.005 0.000 0.297 220 G C -2.027 172.845 174.900 -0.047 0.000 1.313 220 G CA 0.101 45.207 45.100 0.011 0.000 0.830 220 G HN 0.880 nan 8.290 nan 0.000 0.506 221 A N -0.988 121.774 122.820 -0.096 0.000 2.486 221 A HA 0.750 5.073 4.320 0.005 0.000 0.300 221 A C -1.023 176.471 177.584 -0.149 0.000 1.048 221 A CA -0.513 51.431 52.037 -0.155 0.000 0.696 221 A CB 1.992 20.895 19.000 -0.163 0.000 1.278 221 A HN 1.570 nan 8.150 nan 0.000 0.405 222 V N 2.442 122.255 119.914 -0.169 0.000 2.353 222 V HA 0.301 4.424 4.120 0.005 0.000 0.264 222 V C -0.542 175.471 176.094 -0.134 0.000 1.049 222 V CA -0.007 62.206 62.300 -0.146 0.000 0.896 222 V CB 0.883 32.615 31.823 -0.151 0.000 1.025 222 V HN 0.853 nan 8.190 nan 0.000 0.475 223 D N 7.696 128.029 120.400 -0.113 0.000 2.472 223 D HA 0.399 5.043 4.640 0.005 0.000 0.234 223 D C -1.644 174.602 176.300 -0.090 0.000 1.088 223 D CA -2.016 51.921 54.000 -0.105 0.000 0.882 223 D CB 2.077 42.821 40.800 -0.093 0.000 1.037 223 D HN 0.240 nan 8.370 nan 0.000 0.520 224 P HA 0.001 nan 4.420 nan 0.000 0.245 224 P C 1.114 178.360 177.300 -0.091 0.000 1.206 224 P CA 0.022 63.069 63.100 -0.087 0.000 0.781 224 P CB 0.655 32.302 31.700 -0.089 0.000 0.994 225 V N -0.374 119.489 119.914 -0.085 0.000 2.535 225 V HA 0.086 4.209 4.120 0.005 0.000 0.246 225 V C 1.814 177.865 176.094 -0.071 0.000 1.045 225 V CA 1.696 63.948 62.300 -0.079 0.000 1.058 225 V CB -1.535 30.247 31.823 -0.070 0.000 0.689 225 V HN 0.350 nan 8.190 nan 0.000 0.461 226 G N -0.168 108.591 108.800 -0.069 0.000 2.581 226 G HA2 0.114 4.078 3.960 0.005 0.000 0.291 226 G HA3 0.114 4.078 3.960 0.005 0.000 0.291 226 G C 0.756 175.613 174.900 -0.072 0.000 1.277 226 G CA 0.032 45.095 45.100 -0.062 0.000 0.959 226 G HN 1.827 nan 8.290 nan 0.000 0.554 227 G N -1.639 107.119 108.800 -0.071 0.000 2.645 227 G HA2 -0.149 3.814 3.960 0.005 0.000 0.239 227 G HA3 -0.149 3.814 3.960 0.005 0.000 0.239 227 G C 0.855 175.664 174.900 -0.152 0.000 1.331 227 G CA 1.015 46.061 45.100 -0.091 0.000 0.890 227 G HN 1.363 nan 8.290 nan 0.000 0.572 228 K N -0.045 120.215 120.400 -0.233 0.000 2.147 228 K HA -0.134 4.189 4.320 0.005 0.000 0.205 228 K C 2.600 178.872 176.600 -0.547 0.000 1.049 228 K CA 1.663 57.704 56.287 -0.410 0.000 0.936 228 K CB -0.127 32.004 32.500 -0.614 0.000 0.722 228 K HN 0.560 nan 8.250 nan 0.000 0.446 229 Q N 1.084 120.614 119.800 -0.451 0.000 2.170 229 Q HA -0.181 4.162 4.340 0.005 0.000 0.203 229 Q C 2.142 178.069 176.000 -0.122 0.000 0.976 229 Q CA 0.903 56.543 55.803 -0.272 0.000 0.858 229 Q CB -0.015 28.665 28.738 -0.098 0.000 0.907 229 Q HN 0.184 nan 8.270 nan 0.000 0.433 230 L N 1.069 122.228 121.223 -0.106 0.000 1.990 230 L HA -0.194 4.149 4.340 0.005 0.000 0.213 230 L C 2.281 179.129 176.870 -0.037 0.000 1.072 230 L CA 2.474 57.279 54.840 -0.057 0.000 0.755 230 L CB -1.118 40.914 42.059 -0.045 0.000 0.889 230 L HN 0.256 nan 8.230 nan 0.000 0.432 231 A N -1.968 120.813 122.820 -0.064 0.000 2.024 231 A HA -0.239 4.084 4.320 0.005 0.000 0.220 231 A C 2.524 180.110 177.584 0.003 0.000 1.164 231 A CA 2.110 54.133 52.037 -0.023 0.000 0.643 231 A CB -0.861 18.111 19.000 -0.048 0.000 0.806 231 A HN 0.608 nan 8.150 nan 0.000 0.451 232 S N -1.100 114.597 115.700 -0.004 0.000 2.387 232 S HA 0.009 4.483 4.470 0.005 0.000 0.221 232 S C 1.957 176.627 174.600 0.116 0.000 1.041 232 S CA 0.715 58.965 58.200 0.083 0.000 0.959 232 S CB -0.458 62.848 63.200 0.177 0.000 0.843 232 S HN 0.485 nan 8.310 nan 0.000 0.488 233 L N 1.734 123.029 121.223 0.119 0.000 1.997 233 L HA -0.137 4.206 4.340 0.005 0.000 0.216 233 L C 2.220 179.157 176.870 0.111 0.000 1.074 233 L CA 2.097 57.036 54.840 0.166 0.000 0.763 233 L CB -1.103 40.987 42.059 0.053 0.000 0.890 233 L HN 0.439 nan 8.230 nan 0.000 0.434 234 L N 0.349 121.590 121.223 0.030 0.000 2.283 234 L HA -0.262 4.082 4.340 0.005 0.000 0.217 234 L C 2.563 179.399 176.870 -0.058 0.000 1.104 234 L CA 1.778 56.589 54.840 -0.049 0.000 0.772 234 L CB -0.492 41.516 42.059 -0.085 0.000 0.899 234 L HN 0.531 nan 8.230 nan 0.000 0.439 235 S N -2.000 113.705 115.700 0.010 0.000 2.524 235 S HA 0.061 4.534 4.470 0.005 0.000 0.215 235 S C 1.180 175.785 174.600 0.007 0.000 0.986 235 S CA -0.466 57.735 58.200 0.002 0.000 0.911 235 S CB 0.101 63.319 63.200 0.031 0.000 0.805 235 S HN 0.398 nan 8.310 nan 0.000 0.501 236 K N 1.499 121.928 120.400 0.049 0.000 2.570 236 K HA 0.348 4.671 4.320 0.005 0.000 0.210 236 K C -0.500 176.115 176.600 0.025 0.000 1.048 236 K CA -0.317 55.962 56.287 -0.014 0.000 1.167 236 K CB 0.163 32.623 32.500 -0.067 0.000 0.892 236 K HN 0.330 nan 8.250 nan 0.000 0.480 237 I N 3.059 123.649 120.570 0.034 0.000 2.395 237 I HA 0.037 4.210 4.170 0.005 0.000 0.289 237 I C 0.951 177.066 176.117 -0.002 0.000 1.023 237 I CA -0.285 61.036 61.300 0.036 0.000 1.350 237 I CB 0.877 38.872 38.000 -0.008 0.000 1.409 237 I HN 0.265 nan 8.210 nan 0.000 0.507 238 Q N 4.593 124.405 119.800 0.019 0.000 2.535 238 Q HA 0.075 4.418 4.340 0.005 0.000 0.228 238 Q C -0.579 175.439 176.000 0.031 0.000 1.062 238 Q CA -0.492 55.328 55.803 0.028 0.000 0.967 238 Q CB 0.228 28.992 28.738 0.043 0.000 1.273 238 Q HN 0.454 nan 8.270 nan 0.000 0.554 239 Y N 0.558 120.848 120.300 -0.017 0.000 2.729 239 Y HA 0.129 4.682 4.550 0.005 0.000 0.331 239 Y C 1.233 177.128 175.900 -0.008 0.000 1.208 239 Y CA 1.724 59.815 58.100 -0.014 0.000 1.521 239 Y CB -0.210 38.244 38.460 -0.009 0.000 1.233 239 Y HN 0.895 nan 8.280 nan 0.000 0.539 240 G N 3.674 112.124 108.800 -0.584 0.000 2.160 240 G HA2 -0.237 3.726 3.960 0.005 0.000 0.251 240 G HA3 -0.237 3.726 3.960 0.005 0.000 0.251 240 G C 0.500 175.299 174.900 -0.168 0.000 1.008 240 G CA 0.197 45.053 45.100 -0.406 0.000 0.724 240 G HN 1.216 nan 8.290 nan 0.000 0.514 241 G N -1.215 107.510 108.800 -0.124 0.000 2.557 241 G HA2 0.692 4.656 3.960 0.005 0.000 0.292 241 G HA3 0.692 4.656 3.960 0.005 0.000 0.292 241 G C -0.088 174.769 174.900 -0.072 0.000 1.237 241 G CA 0.581 45.646 45.100 -0.059 0.000 0.978 241 G HN 1.025 nan 8.290 nan 0.000 0.498 242 S N -2.398 113.271 115.700 -0.051 0.000 2.588 242 S HA 0.659 5.132 4.470 0.005 0.000 0.275 242 S C -1.161 173.410 174.600 -0.048 0.000 1.130 242 S CA -0.470 57.701 58.200 -0.049 0.000 0.855 242 S CB 1.937 65.109 63.200 -0.047 0.000 1.116 242 S HN 0.567 nan 8.310 nan 0.000 0.472 243 V N 1.860 121.751 119.914 -0.038 0.000 2.709 243 V HA 0.825 4.948 4.120 0.005 0.000 0.308 243 V C -0.253 175.815 176.094 -0.043 0.000 1.062 243 V CA -0.768 61.506 62.300 -0.045 0.000 0.901 243 V CB 1.565 33.369 31.823 -0.031 0.000 1.003 243 V HN 1.013 nan 8.190 nan 0.000 0.425 244 A N 3.740 126.520 122.820 -0.066 0.000 2.271 244 A HA 0.725 5.049 4.320 0.005 0.000 0.317 244 A C 0.518 178.064 177.584 -0.063 0.000 1.245 244 A CA -0.396 51.602 52.037 -0.066 0.000 0.857 244 A CB 1.213 20.160 19.000 -0.088 0.000 1.175 244 A HN 0.779 nan 8.150 nan 0.000 0.512 245 V N 2.535 122.421 119.914 -0.047 0.000 2.300 245 V HA -0.018 4.105 4.120 0.005 0.000 0.233 245 V C 2.126 178.188 176.094 -0.054 0.000 1.052 245 V CA 1.699 63.971 62.300 -0.046 0.000 1.026 245 V CB -1.752 30.052 31.823 -0.032 0.000 0.661 245 V HN 2.017 nan 8.190 nan 0.000 0.470 246 S N 0.580 116.251 115.700 -0.048 0.000 1.637 246 S HA -0.210 4.263 4.470 0.005 0.000 0.232 246 S C 0.901 175.471 174.600 -0.050 0.000 0.808 246 S CA 1.715 59.885 58.200 -0.050 0.000 1.437 246 S CB -2.207 60.957 63.200 -0.061 0.000 1.838 246 S HN 1.923 nan 8.310 nan 0.000 0.525 247 G N 0.447 109.210 108.800 -0.061 0.000 2.932 247 G HA2 0.711 4.674 3.960 0.005 0.000 0.283 247 G HA3 0.711 4.674 3.960 0.005 0.000 0.283 247 G C -0.292 174.569 174.900 -0.064 0.000 1.336 247 G CA -0.328 44.730 45.100 -0.071 0.000 1.056 247 G HN 1.390 nan 8.290 nan 0.000 0.522 248 L N -2.520 118.661 121.223 -0.069 0.000 3.393 248 L HA 0.425 4.769 4.340 0.005 0.000 0.319 248 L C 0.523 177.355 176.870 -0.063 0.000 1.309 248 L CA -0.753 54.054 54.840 -0.055 0.000 0.962 248 L CB 0.067 42.106 42.059 -0.034 0.000 1.391 248 L HN 0.257 nan 8.230 nan 0.000 0.607 249 T N 1.512 116.011 114.554 -0.092 0.000 4.104 249 T HA 0.573 4.926 4.350 0.005 0.000 0.285 249 T C 1.156 175.818 174.700 -0.064 0.000 1.346 249 T CA 0.924 62.962 62.100 -0.103 0.000 1.158 249 T CB -0.550 68.224 68.868 -0.157 0.000 1.290 249 T HN 0.852 nan 8.240 nan 0.000 0.975 250 G N 0.666 109.442 108.800 -0.040 0.000 3.732 250 G HA2 0.381 4.345 3.960 0.005 0.000 0.220 250 G HA3 0.381 4.345 3.960 0.005 0.000 0.220 250 G C 0.340 175.220 174.900 -0.033 0.000 0.903 250 G CA -0.119 44.962 45.100 -0.033 0.000 0.896 250 G HN 1.053 nan 8.290 nan 0.000 0.685 251 G N -1.717 107.066 108.800 -0.028 0.000 2.440 251 G HA2 0.471 4.434 3.960 0.005 0.000 0.684 251 G HA3 0.471 4.434 3.960 0.005 0.000 0.684 251 G C 0.610 175.494 174.900 -0.027 0.000 1.309 251 G CA 0.728 45.814 45.100 -0.024 0.000 0.931 251 G HN 1.487 nan 8.290 nan 0.000 0.612 252 G N -1.041 107.746 108.800 -0.021 0.000 2.780 252 G HA2 0.386 4.349 3.960 0.005 0.000 0.198 252 G HA3 0.386 4.349 3.960 0.005 0.000 0.198 252 G C 0.332 175.219 174.900 -0.022 0.000 1.067 252 G CA 0.457 45.545 45.100 -0.019 0.000 0.765 252 G HN 0.657 nan 8.290 nan 0.000 0.581 253 E N 0.657 120.844 120.200 -0.021 0.000 2.373 253 E HA 0.362 4.716 4.350 0.005 0.000 0.267 253 E C -0.958 175.621 176.600 -0.034 0.000 1.032 253 E CA 0.099 56.486 56.400 -0.022 0.000 0.889 253 E CB 2.499 32.190 29.700 -0.016 0.000 0.984 253 E HN -0.049 nan 8.360 nan 0.000 0.425 254 V N 5.189 125.086 119.914 -0.029 0.000 2.398 254 V HA 0.153 4.276 4.120 0.005 0.000 0.282 254 V C -2.194 173.892 176.094 -0.014 0.000 1.014 254 V CA -1.324 60.957 62.300 -0.031 0.000 0.838 254 V CB 1.546 33.357 31.823 -0.021 0.000 1.018 254 V HN 0.500 nan 8.190 nan 0.000 0.432 255 P HA 0.310 nan 4.420 nan 0.000 0.228 255 P C 0.504 177.821 177.300 0.029 0.000 1.748 255 P CA -0.007 63.096 63.100 0.004 0.000 0.909 255 P CB 0.117 31.817 31.700 0.001 0.000 1.882 256 A N 1.147 123.995 122.820 0.047 0.000 2.577 256 A HA 0.329 4.652 4.320 0.005 0.000 0.233 256 A C 0.954 178.605 177.584 0.112 0.000 1.076 256 A CA 0.718 52.821 52.037 0.109 0.000 0.767 256 A CB -0.283 18.821 19.000 0.173 0.000 1.017 256 A HN 0.418 nan 8.150 nan 0.000 0.511 257 T N -2.786 111.866 114.554 0.163 0.000 2.864 257 T HA 0.470 4.823 4.350 0.005 0.000 0.289 257 T C 0.444 175.217 174.700 0.122 0.000 1.082 257 T CA 0.029 62.199 62.100 0.117 0.000 1.009 257 T CB 1.148 70.141 68.868 0.207 0.000 1.234 257 T HN 0.722 nan 8.240 nan 0.000 0.526 258 V N 0.461 120.304 119.914 -0.118 0.000 3.306 258 V HA 0.079 4.202 4.120 0.005 0.000 0.264 258 V C 1.467 177.496 176.094 -0.108 0.000 1.149 258 V CA 0.825 63.055 62.300 -0.115 0.000 1.143 258 V CB -1.334 30.279 31.823 -0.350 0.000 0.767 258 V HN 0.860 nan 8.190 nan 0.000 0.476 259 Y N 0.980 121.363 120.300 0.138 0.000 2.163 259 Y HA -0.038 4.515 4.550 0.005 0.000 0.288 259 Y C 0.148 176.059 175.900 0.017 0.000 1.136 259 Y CA 1.378 59.520 58.100 0.071 0.000 1.147 259 Y CB -2.061 36.424 38.460 0.041 0.000 0.987 259 Y HN 0.386 nan 8.280 nan 0.000 0.509 260 P HA -0.149 nan 4.420 nan 0.000 0.218 260 P C 1.102 178.258 177.300 -0.240 0.000 1.149 260 P CA 1.579 64.590 63.100 -0.149 0.000 0.817 260 P CB -0.234 31.247 31.700 -0.364 0.000 0.785 261 F N 0.176 120.122 119.950 -0.006 0.000 2.098 261 F HA -0.054 4.476 4.527 0.005 0.000 0.294 261 F C 2.337 178.120 175.800 -0.028 0.000 1.107 261 F CA 1.094 59.073 58.000 -0.035 0.000 1.234 261 F CB -1.379 37.589 39.000 -0.053 0.000 1.002 261 F HN -0.182 nan 8.300 nan 0.000 0.472 262 I N -1.784 118.881 120.570 0.158 0.000 2.761 262 I HA -0.056 4.117 4.170 0.005 0.000 0.261 262 I C 1.382 177.567 176.117 0.113 0.000 1.198 262 I CA 1.532 62.894 61.300 0.105 0.000 1.482 262 I CB -0.359 37.678 38.000 0.062 0.000 1.100 262 I HN 0.119 nan 8.210 nan 0.000 0.445 263 L N -0.206 121.097 121.223 0.133 0.000 2.766 263 L HA 0.353 4.696 4.340 0.005 0.000 0.242 263 L C 1.898 178.877 176.870 0.181 0.000 1.136 263 L CA 0.157 55.093 54.840 0.160 0.000 0.933 263 L CB 0.193 42.358 42.059 0.177 0.000 1.241 263 L HN 0.127 nan 8.230 nan 0.000 0.522 264 R N -0.876 119.677 120.500 0.090 0.000 2.532 264 R HA 0.192 4.536 4.340 0.005 0.000 0.312 264 R C 0.713 176.822 176.300 -0.317 0.000 0.923 264 R CA 0.517 56.644 56.100 0.044 0.000 1.115 264 R CB 1.283 31.601 30.300 0.030 0.000 1.703 264 R HN 0.131 nan 8.270 nan 0.000 0.498 265 G N 1.873 110.542 108.800 -0.219 0.000 2.225 265 G HA2 -0.242 3.722 3.960 0.005 0.000 0.264 265 G HA3 -0.242 3.722 3.960 0.005 0.000 0.264 265 G C -0.091 174.663 174.900 -0.243 0.000 1.060 265 G CA 0.414 45.357 45.100 -0.261 0.000 0.833 265 G HN 0.291 nan 8.290 nan 0.000 0.498 266 V N -1.288 118.498 119.914 -0.213 0.000 2.973 266 V HA 0.971 5.095 4.120 0.005 0.000 0.314 266 V C 0.328 176.368 176.094 -0.089 0.000 1.066 266 V CA 0.370 62.543 62.300 -0.213 0.000 1.021 266 V CB 2.060 33.701 31.823 -0.303 0.000 1.076 266 V HN 1.696 nan 8.190 nan 0.000 0.462 267 S N 4.056 119.746 115.700 -0.017 0.000 2.570 267 S HA 0.774 5.247 4.470 0.005 0.000 0.286 267 S C -1.152 173.538 174.600 0.150 0.000 1.099 267 S CA -0.768 57.520 58.200 0.146 0.000 0.913 267 S CB 1.612 64.850 63.200 0.063 0.000 1.085 267 S HN 1.340 nan 8.310 nan 0.000 0.480 268 L N 2.573 123.952 121.223 0.260 0.000 2.298 268 L HA 0.605 4.948 4.340 0.005 0.000 0.284 268 L C -1.397 175.511 176.870 0.063 0.000 1.013 268 L CA -0.784 54.153 54.840 0.162 0.000 0.824 268 L CB 0.931 43.145 42.059 0.259 0.000 1.221 268 L HN 0.795 nan 8.230 nan 0.000 0.418 269 L N 5.250 126.485 121.223 0.019 0.000 2.280 269 L HA 0.556 4.899 4.340 0.005 0.000 0.287 269 L C 0.842 177.701 176.870 -0.019 0.000 1.023 269 L CA -0.800 54.035 54.840 -0.009 0.000 0.819 269 L CB 1.362 43.405 42.059 -0.027 0.000 1.212 269 L HN 0.751 nan 8.230 nan 0.000 0.420 270 G N 4.793 113.581 108.800 -0.019 0.000 2.334 270 G HA2 0.352 4.315 3.960 0.005 0.000 0.261 270 G HA3 0.352 4.315 3.960 0.005 0.000 0.261 270 G C -0.085 174.799 174.900 -0.027 0.000 1.257 270 G CA -0.395 44.692 45.100 -0.023 0.000 0.935 270 G HN 0.348 nan 8.290 nan 0.000 0.480 271 I N 2.759 123.307 120.570 -0.035 0.000 2.304 271 I HA 0.244 4.417 4.170 0.005 0.000 0.291 271 I C -0.305 175.798 176.117 -0.024 0.000 1.018 271 I CA -1.280 59.995 61.300 -0.041 0.000 1.260 271 I CB 1.056 39.015 38.000 -0.068 0.000 1.390 271 I HN 0.495 nan 8.210 nan 0.000 0.475 272 D N 3.360 123.755 120.400 -0.007 0.000 2.391 272 D HA 0.336 4.979 4.640 0.005 0.000 0.245 272 D C 0.726 177.035 176.300 0.015 0.000 1.069 272 D CA -0.463 53.539 54.000 0.003 0.000 0.831 272 D CB 1.626 42.437 40.800 0.019 0.000 1.204 272 D HN 0.434 nan 8.370 nan 0.000 0.503 273 S N 1.666 117.376 115.700 0.016 0.000 2.524 273 S HA 0.002 4.476 4.470 0.005 0.000 0.216 273 S C 1.678 176.143 174.600 -0.224 0.000 0.987 273 S CA 0.091 58.318 58.200 0.045 0.000 0.909 273 S CB -0.065 63.239 63.200 0.173 0.000 0.781 273 S HN 0.357 nan 8.310 nan 0.000 0.521 274 V N 0.022 119.792 119.914 -0.241 0.000 2.343 274 V HA -0.110 4.013 4.120 0.005 0.000 0.247 274 V C 1.451 176.964 176.094 -0.968 0.000 1.051 274 V CA 1.552 63.551 62.300 -0.502 0.000 1.036 274 V CB -0.971 30.659 31.823 -0.321 0.000 0.654 274 V HN 0.598 nan 8.190 nan 0.000 0.451 275 Y N -0.994 119.107 120.300 -0.330 0.000 2.681 275 Y HA 0.390 4.943 4.550 0.005 0.000 0.267 275 Y C 1.090 176.899 175.900 -0.153 0.000 1.166 275 Y CA -1.129 56.810 58.100 -0.269 0.000 1.209 275 Y CB 0.348 38.751 38.460 -0.095 0.000 1.161 275 Y HN 0.233 nan 8.280 nan 0.000 0.534 276 C N 4.172 123.408 119.300 -0.108 0.000 2.633 276 C HA 0.193 4.656 4.460 0.005 0.000 0.415 276 C C -1.389 173.664 174.990 0.105 0.000 1.393 276 C CA -1.775 57.266 59.018 0.038 0.000 1.700 276 C CB -0.308 27.488 27.740 0.094 0.000 2.541 276 C HN 0.319 nan 8.230 nan 0.000 0.603 280 V N 1.192 121.188 119.914 0.137 0.000 2.488 280 V HA 0.003 4.126 4.120 0.005 0.000 0.246 280 V C 2.794 178.970 176.094 0.137 0.000 1.046 280 V CA 1.897 64.267 62.300 0.116 0.000 1.053 280 V CB -0.699 31.200 31.823 0.127 0.000 0.679 280 V HN 0.180 nan 8.190 nan 0.000 0.458 281 R N 0.694 121.338 120.500 0.238 0.000 2.115 281 R HA -0.257 4.086 4.340 0.005 0.000 0.239 281 R C 2.319 178.886 176.300 0.445 0.000 1.133 281 R CA 2.182 58.523 56.100 0.401 0.000 0.935 281 R CB -0.608 29.897 30.300 0.341 0.000 0.853 281 R HN 0.476 nan 8.270 nan 0.000 0.433 282 A N 0.273 123.287 122.820 0.322 0.000 1.933 282 A HA -0.108 4.215 4.320 0.005 0.000 0.218 282 A C 2.319 180.011 177.584 0.181 0.000 1.175 282 A CA 1.729 53.930 52.037 0.274 0.000 0.628 282 A CB -0.754 18.351 19.000 0.175 0.000 0.814 282 A HN 0.591 nan 8.150 nan 0.000 0.444 283 A N -0.782 122.091 122.820 0.088 0.000 1.972 283 A HA 0.042 4.365 4.320 0.005 0.000 0.219 283 A C 2.131 179.642 177.584 -0.123 0.000 1.169 283 A CA 1.784 53.812 52.037 -0.016 0.000 0.635 283 A CB -0.582 18.383 19.000 -0.058 0.000 0.810 283 A HN 0.392 nan 8.150 nan 0.000 0.446 284 V N -2.921 116.889 119.914 -0.175 0.000 2.725 284 V HA -0.160 3.964 4.120 0.005 0.000 0.247 284 V C 2.044 177.991 176.094 -0.245 0.000 1.058 284 V CA 0.945 63.017 62.300 -0.379 0.000 1.080 284 V CB -0.851 30.623 31.823 -0.581 0.000 0.713 284 V HN 0.784 nan 8.190 nan 0.000 0.465 285 W N 0.624 121.907 121.300 -0.028 0.000 2.465 285 W HA -0.101 4.561 4.660 0.003 0.000 0.268 285 W C 2.433 178.922 176.519 -0.049 0.000 1.242 285 W CA 1.387 58.720 57.345 -0.021 0.000 1.248 285 W CB 0.068 29.552 29.460 0.041 0.000 1.118 285 W HN 0.240 nan 8.180 nan 0.000 0.587 286 E N 0.236 120.535 120.200 0.165 0.000 2.072 286 E HA -0.053 4.300 4.350 0.005 0.000 0.190 286 E C 1.252 177.872 176.600 0.034 0.000 0.982 286 E CA 0.683 57.143 56.400 0.101 0.000 0.803 286 E CB 0.069 29.810 29.700 0.067 0.000 0.755 286 E HN 0.036 nan 8.360 nan 0.000 0.453 290 S N 1.831 117.580 115.700 0.082 0.000 3.881 290 S HA 0.306 4.779 4.470 0.005 0.000 0.189 290 S C 1.175 175.806 174.600 0.053 0.000 1.135 290 S CA 0.548 58.785 58.200 0.062 0.000 1.435 290 S CB -0.568 62.660 63.200 0.047 0.000 1.506 290 S HN 0.244 nan 8.310 nan 0.000 0.814 291 D N 2.084 122.506 120.400 0.036 0.000 2.203 291 D HA -0.163 4.481 4.640 0.005 0.000 0.199 291 D C 1.552 177.872 176.300 0.033 0.000 0.997 291 D CA 1.477 55.495 54.000 0.030 0.000 0.863 291 D CB -0.672 40.143 40.800 0.025 0.000 0.928 291 D HN 0.546 nan 8.370 nan 0.000 0.458 292 L N -0.858 120.378 121.223 0.021 0.000 2.567 292 L HA 0.161 4.504 4.340 0.005 0.000 0.225 292 L C 1.439 178.362 176.870 0.089 0.000 1.119 292 L CA -0.261 54.593 54.840 0.025 0.000 0.871 292 L CB -0.315 41.720 42.059 -0.040 0.000 1.036 292 L HN -0.183 nan 8.230 nan 0.000 0.459 293 K N 3.360 123.838 120.400 0.130 0.000 2.395 293 K HA 0.091 4.415 4.320 0.005 0.000 0.283 293 K C -2.231 174.437 176.600 0.114 0.000 1.068 293 K CA -1.518 54.892 56.287 0.205 0.000 1.039 293 K CB 0.535 33.139 32.500 0.173 0.000 0.924 293 K HN -0.103 nan 8.250 nan 0.000 0.468 294 P HA 0.108 nan 4.420 nan 0.000 0.286 294 P C -0.393 176.910 177.300 0.005 0.000 1.269 294 P CA -0.373 62.750 63.100 0.038 0.000 0.787 294 P CB 1.126 32.841 31.700 0.024 0.000 0.920 295 D N 1.926 122.327 120.400 0.002 0.000 2.248 295 D HA -0.244 4.399 4.640 0.005 0.000 0.191 295 D C 1.520 177.803 176.300 -0.027 0.000 1.013 295 D CA 1.989 55.983 54.000 -0.010 0.000 0.883 295 D CB -0.238 40.558 40.800 -0.008 0.000 0.915 295 D HN 0.462 nan 8.370 nan 0.000 0.448 296 Q N -0.365 119.415 119.800 -0.034 0.000 1.732 296 Q HA 0.072 4.415 4.340 0.005 0.000 0.350 296 Q C 1.837 177.800 176.000 -0.062 0.000 0.976 296 Q CA 0.501 56.276 55.803 -0.046 0.000 0.895 296 Q CB -0.179 28.523 28.738 -0.059 0.000 0.934 296 Q HN 0.219 nan 8.270 nan 0.000 0.413 297 L N -2.105 119.067 121.223 -0.085 0.000 3.720 297 L HA -0.372 3.971 4.340 0.005 0.000 0.056 297 L C 1.351 178.140 176.870 -0.135 0.000 4.318 297 L CA 2.019 56.768 54.840 -0.151 0.000 0.635 297 L CB -1.697 40.249 42.059 -0.189 0.000 3.500 297 L HN 0.461 nan 8.230 nan 0.000 0.935 298 L N 0.820 121.980 121.223 -0.105 0.000 2.353 298 L HA -0.119 4.224 4.340 0.005 0.000 0.220 298 L C 2.062 178.913 176.870 -0.031 0.000 1.133 298 L CA 1.781 56.576 54.840 -0.076 0.000 0.798 298 L CB -0.625 41.397 42.059 -0.062 0.000 0.922 298 L HN 0.741 nan 8.230 nan 0.000 0.445 299 T N -2.630 111.911 114.554 -0.021 0.000 3.361 299 T HA 0.004 4.357 4.350 0.005 0.000 0.251 299 T C 1.209 175.955 174.700 0.077 0.000 1.131 299 T CA 0.242 62.356 62.100 0.024 0.000 1.001 299 T CB -0.239 68.637 68.868 0.012 0.000 1.003 299 T HN 0.358 nan 8.240 nan 0.000 0.558 300 I N 0.165 120.765 120.570 0.050 0.000 4.139 300 I HA 0.396 4.569 4.170 0.005 0.000 0.335 300 I C -0.201 175.966 176.117 0.084 0.000 1.327 300 I CA -0.221 61.144 61.300 0.109 0.000 1.112 300 I CB 0.889 38.918 38.000 0.049 0.000 1.058 300 I HN 0.005 nan 8.210 nan 0.000 0.396 301 V N 2.369 122.306 119.914 0.038 0.000 2.455 301 V HA 0.020 4.144 4.120 0.005 0.000 0.273 301 V C 0.878 176.990 176.094 0.031 0.000 1.045 301 V CA 0.255 62.569 62.300 0.024 0.000 0.976 301 V CB 1.142 32.965 31.823 -0.000 0.000 0.993 301 V HN 0.252 nan 8.190 nan 0.000 0.475 302 D N 3.849 124.263 120.400 0.023 0.000 2.120 302 D HA 0.007 4.651 4.640 0.005 0.000 0.202 302 D C 0.969 177.274 176.300 0.009 0.000 0.972 302 D CA 0.929 54.931 54.000 0.004 0.000 0.837 302 D CB 0.382 41.177 40.800 -0.008 0.000 0.989 302 D HN 0.662 nan 8.370 nan 0.000 0.469 303 R N -0.155 120.357 120.500 0.019 0.000 2.560 303 R HA 0.221 4.564 4.340 0.005 0.000 0.267 303 R C -1.385 174.939 176.300 0.040 0.000 1.150 303 R CA -0.659 55.456 56.100 0.024 0.000 0.997 303 R CB 1.082 31.391 30.300 0.016 0.000 1.250 303 R HN -0.209 nan 8.270 nan 0.000 0.433 304 E N 2.343 122.573 120.200 0.050 0.000 2.366 304 E HA 0.344 4.697 4.350 0.005 0.000 0.266 304 E C -0.654 175.981 176.600 0.058 0.000 1.051 304 E CA -0.659 55.786 56.400 0.075 0.000 0.884 304 E CB 2.122 31.879 29.700 0.095 0.000 1.006 304 E HN 0.295 nan 8.360 nan 0.000 0.417 305 V N 1.467 121.417 119.914 0.060 0.000 3.078 305 V HA 0.196 4.319 4.120 0.005 0.000 0.311 305 V C -0.039 176.075 176.094 0.033 0.000 1.138 305 V CA -0.649 61.675 62.300 0.040 0.000 1.007 305 V CB 2.397 34.243 31.823 0.038 0.000 1.045 305 V HN 0.879 nan 8.190 nan 0.000 0.432 306 S N 2.493 118.206 115.700 0.021 0.000 2.681 306 S HA 0.435 4.908 4.470 0.005 0.000 0.270 306 S C 1.057 175.666 174.600 0.016 0.000 1.209 306 S CA -0.450 57.756 58.200 0.009 0.000 0.988 306 S CB 0.882 64.086 63.200 0.008 0.000 1.006 306 S HN 0.655 nan 8.310 nan 0.000 0.558 307 L N 0.627 121.858 121.223 0.014 0.000 2.079 307 L HA -0.127 4.217 4.340 0.005 0.000 0.210 307 L C 2.666 179.554 176.870 0.029 0.000 1.081 307 L CA 1.484 56.340 54.840 0.027 0.000 0.752 307 L CB -0.508 41.572 42.059 0.036 0.000 0.896 307 L HN 0.752 nan 8.230 nan 0.000 0.433 308 E N 0.427 120.641 120.200 0.025 0.000 2.035 308 E HA -0.304 4.049 4.350 0.005 0.000 0.204 308 E C 1.785 178.399 176.600 0.023 0.000 1.025 308 E CA 1.871 58.286 56.400 0.024 0.000 0.835 308 E CB -0.501 29.210 29.700 0.018 0.000 0.764 308 E HN 0.598 nan 8.360 nan 0.000 0.457 309 E N 0.483 120.695 120.200 0.019 0.000 2.510 309 E HA -0.114 4.240 4.350 0.005 0.000 0.202 309 E C 1.879 178.490 176.600 0.018 0.000 1.072 309 E CA 1.147 57.557 56.400 0.018 0.000 0.883 309 E CB -0.387 29.323 29.700 0.017 0.000 0.818 309 E HN 0.410 nan 8.360 nan 0.000 0.548 310 T N -1.403 113.163 114.554 0.022 0.000 2.821 310 T HA -0.067 4.286 4.350 0.005 0.000 0.267 310 T C -0.910 173.796 174.700 0.010 0.000 1.046 310 T CA 0.511 62.623 62.100 0.020 0.000 1.139 310 T CB -1.105 67.779 68.868 0.027 0.000 0.871 310 T HN 0.029 nan 8.240 nan 0.000 0.454 311 P HA 0.019 nan 4.420 nan 0.000 0.215 311 P C 1.963 179.258 177.300 -0.009 0.000 1.153 311 P CA 1.465 64.559 63.100 -0.010 0.000 0.853 311 P CB -0.812 30.881 31.700 -0.011 0.000 0.788 312 G N 0.680 109.481 108.800 0.001 0.000 2.766 312 G HA2 -0.370 3.593 3.960 0.005 0.000 0.222 312 G HA3 -0.370 3.593 3.960 0.005 0.000 0.222 312 G C 1.571 176.470 174.900 -0.001 0.000 1.225 312 G CA 1.609 46.711 45.100 0.002 0.000 0.784 312 G HN 0.417 nan 8.290 nan 0.000 0.631 313 A N -0.718 122.103 122.820 0.003 0.000 2.238 313 A HA 0.510 4.833 4.320 0.005 0.000 0.210 313 A C 2.188 179.770 177.584 -0.004 0.000 1.179 313 A CA 0.248 52.288 52.037 0.004 0.000 0.827 313 A CB -0.025 18.983 19.000 0.014 0.000 0.856 313 A HN 0.361 nan 8.150 nan 0.000 0.488 314 L N -0.946 120.270 121.223 -0.013 0.000 2.554 314 L HA -0.003 4.340 4.340 0.005 0.000 0.226 314 L C 2.249 179.091 176.870 -0.047 0.000 1.137 314 L CA 1.397 56.221 54.840 -0.027 0.000 0.863 314 L CB 0.059 42.102 42.059 -0.026 0.000 0.985 314 L HN 0.485 nan 8.230 nan 0.000 0.451 315 K N -1.114 119.265 120.400 -0.034 0.000 2.365 315 K HA -0.003 4.321 4.320 0.005 0.000 0.195 315 K C 1.257 177.842 176.600 -0.025 0.000 1.079 315 K CA 0.576 56.842 56.287 -0.036 0.000 0.979 315 K CB 0.309 32.792 32.500 -0.028 0.000 0.929 315 K HN -0.012 nan 8.250 nan 0.000 0.523 316 D N 1.410 121.801 120.400 -0.014 0.000 2.103 316 D HA 0.006 4.649 4.640 0.005 0.000 0.199 316 D C 0.952 177.257 176.300 0.008 0.000 0.978 316 D CA 1.176 55.175 54.000 -0.002 0.000 0.829 316 D CB -0.384 40.417 40.800 0.002 0.000 0.981 316 D HN 0.396 nan 8.370 nan 0.000 0.464 317 I N -1.055 119.521 120.570 0.009 0.000 3.543 317 I HA -0.069 4.104 4.170 0.005 0.000 0.262 317 I C 1.672 177.794 176.117 0.009 0.000 1.301 317 I CA -0.424 60.901 61.300 0.042 0.000 1.242 317 I CB 0.256 38.282 38.000 0.042 0.000 1.402 317 I HN -0.044 nan 8.210 nan 0.000 0.671 318 L N -2.100 119.152 121.223 0.047 0.000 2.824 318 L HA -0.346 3.997 4.340 0.005 0.000 0.395 318 L C 1.776 178.673 176.870 0.044 0.000 1.064 318 L CA 1.944 56.761 54.840 -0.037 0.000 3.242 318 L CB -1.271 40.697 42.059 -0.152 0.000 0.821 318 L HN 0.814 nan 8.230 nan 0.000 0.792 319 Q N 0.052 119.866 119.800 0.023 0.000 2.415 319 Q HA 0.029 4.372 4.340 0.005 0.000 0.206 319 Q C 0.710 176.735 176.000 0.041 0.000 0.946 319 Q CA 0.651 56.469 55.803 0.025 0.000 0.951 319 Q CB 0.081 28.824 28.738 0.008 0.000 1.026 319 Q HN 0.546 nan 8.270 nan 0.000 0.510 320 N N 0.931 119.674 118.700 0.072 0.000 2.661 320 N HA -0.245 4.498 4.740 0.005 0.000 0.249 320 N C 0.599 176.131 175.510 0.036 0.000 1.142 320 N CA 0.772 53.869 53.050 0.078 0.000 0.727 320 N CB -0.168 38.368 38.487 0.082 0.000 1.099 320 N HN 0.382 nan 8.380 nan 0.000 0.558 321 R N -0.483 120.030 120.500 0.022 0.000 2.334 321 R HA 0.202 4.545 4.340 0.005 0.000 0.220 321 R C 0.080 176.374 176.300 -0.010 0.000 0.917 321 R CA 0.057 56.158 56.100 0.002 0.000 1.073 321 R CB 0.158 30.459 30.300 -0.000 0.000 1.056 321 R HN 0.287 nan 8.270 nan 0.000 0.506 322 I N 1.680 122.248 120.570 -0.003 0.000 2.353 322 I HA 0.126 4.299 4.170 0.005 0.000 0.293 322 I C -0.127 175.964 176.117 -0.043 0.000 0.992 322 I CA -0.660 60.630 61.300 -0.017 0.000 1.268 322 I CB 1.824 39.832 38.000 0.013 0.000 1.387 322 I HN 0.130 nan 8.210 nan 0.000 0.478 323 Q N 4.943 124.682 119.800 -0.101 0.000 2.340 323 Q HA 0.465 4.808 4.340 0.005 0.000 0.259 323 Q C 0.456 176.381 176.000 -0.124 0.000 0.964 323 Q CA 0.357 56.047 55.803 -0.188 0.000 0.900 323 Q CB 1.352 29.843 28.738 -0.411 0.000 1.228 323 Q HN 0.936 nan 8.270 nan 0.000 0.449 324 G N 3.923 112.732 108.800 0.014 0.000 2.588 324 G HA2 -0.261 3.702 3.960 0.005 0.000 0.273 324 G HA3 -0.261 3.702 3.960 0.005 0.000 0.273 324 G C -0.475 174.465 174.900 0.067 0.000 1.211 324 G CA -0.253 44.907 45.100 0.101 0.000 0.958 324 G HN 0.583 nan 8.290 nan 0.000 0.543 325 R N -0.596 119.938 120.500 0.056 0.000 2.564 325 R HA 0.542 4.885 4.340 0.005 0.000 0.284 325 R C -1.197 175.130 176.300 0.044 0.000 1.031 325 R CA -0.553 55.579 56.100 0.055 0.000 0.904 325 R CB 2.278 32.613 30.300 0.057 0.000 1.199 325 R HN 0.505 nan 8.270 nan 0.000 0.443 326 V N 5.983 125.927 119.914 0.049 0.000 2.364 326 V HA 0.368 4.492 4.120 0.005 0.000 0.272 326 V C 0.459 176.591 176.094 0.063 0.000 1.036 326 V CA -0.595 61.733 62.300 0.048 0.000 0.880 326 V CB 1.117 32.964 31.823 0.041 0.000 0.991 326 V HN 0.576 nan 8.190 nan 0.000 0.460 327 I N 3.581 124.193 120.570 0.070 0.000 2.498 327 I HA 0.791 4.965 4.170 0.005 0.000 0.301 327 I C -0.603 175.596 176.117 0.137 0.000 0.984 327 I CA -0.644 60.718 61.300 0.103 0.000 1.204 327 I CB 1.939 39.983 38.000 0.074 0.000 1.362 327 I HN 0.231 nan 8.210 nan 0.000 0.471 328 V N 4.919 124.935 119.914 0.170 0.000 2.409 328 V HA 0.367 4.490 4.120 0.005 0.000 0.291 328 V C -0.020 176.148 176.094 0.124 0.000 1.020 328 V CA -0.670 61.702 62.300 0.120 0.000 0.848 328 V CB 1.269 33.141 31.823 0.082 0.000 0.990 328 V HN 0.776 nan 8.190 nan 0.000 0.430 329 K N 5.054 125.466 120.400 0.019 0.000 2.253 329 K HA 0.621 4.944 4.320 0.005 0.000 0.277 329 K C -0.922 175.523 176.600 -0.257 0.000 1.053 329 K CA -0.459 55.672 56.287 -0.260 0.000 0.892 329 K CB 0.776 33.138 32.500 -0.230 0.000 1.102 329 K HN 0.555 nan 8.250 nan 0.000 0.469 330 L N 0.000 121.031 121.223 -0.321 0.000 2.949 330 L HA 0.000 4.343 4.340 0.005 0.000 0.249 330 L CA 0.000 54.726 54.840 -0.191 0.000 0.813 330 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502