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 1nia_1_B DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.237 176.300 -0.105 0.000 2.045 8 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 8 D CB 0.000 nan 40.800 nan 0.000 0.688 9 I N 2.931 123.402 120.570 -0.165 0.000 2.264 9 I HA -0.113 4.058 4.170 0.002 0.000 0.248 9 I C 2.899 178.914 176.117 -0.171 0.000 1.111 9 I CA 2.593 63.739 61.300 -0.257 0.000 1.382 9 I CB -1.514 36.277 38.000 -0.347 0.000 1.060 9 I HN 0.545 nan 8.210 nan 0.000 0.418 10 S N 0.020 115.648 115.700 -0.120 0.000 2.462 10 S HA -0.159 4.312 4.470 0.002 0.000 0.243 10 S C 1.725 176.281 174.600 -0.073 0.000 1.003 10 S CA 1.694 59.842 58.200 -0.087 0.000 0.970 10 S CB -0.961 62.200 63.200 -0.065 0.000 0.762 10 S HN 0.520 nan 8.310 nan 0.000 0.510 11 T N 1.600 116.110 114.554 -0.074 0.000 3.037 11 T HA 0.339 4.690 4.350 0.002 0.000 0.252 11 T C 0.613 175.279 174.700 -0.055 0.000 1.073 11 T CA -0.110 61.957 62.100 -0.056 0.000 1.091 11 T CB -0.184 68.657 68.868 -0.045 0.000 0.935 11 T HN 0.297 nan 8.240 nan 0.000 0.488 12 L N 3.625 124.805 121.223 -0.072 0.000 2.456 12 L HA 0.241 4.582 4.340 0.002 0.000 0.272 12 L C -1.850 174.989 176.870 -0.052 0.000 1.189 12 L CA -1.831 52.974 54.840 -0.058 0.000 0.846 12 L CB -0.084 41.933 42.059 -0.071 0.000 1.111 12 L HN 0.017 nan 8.230 nan 0.000 0.475 13 P HA 0.176 nan 4.420 nan 0.000 0.271 13 P C -1.139 176.137 177.300 -0.040 0.000 1.216 13 P CA -0.212 62.867 63.100 -0.035 0.000 0.776 13 P CB 0.697 32.382 31.700 -0.026 0.000 0.881 14 R N 1.071 121.541 120.500 -0.050 0.000 2.664 14 R HA 0.706 5.047 4.340 0.002 0.000 0.286 14 R C -0.819 175.439 176.300 -0.070 0.000 0.967 14 R CA -1.183 54.879 56.100 -0.063 0.000 0.933 14 R CB 2.117 32.374 30.300 -0.070 0.000 1.146 14 R HN 0.289 nan 8.270 nan 0.000 0.468 15 V N 2.622 122.479 119.914 -0.096 0.000 2.569 15 V HA 0.309 4.430 4.120 0.002 0.000 0.301 15 V C -1.279 174.704 176.094 -0.186 0.000 1.044 15 V CA -0.882 61.350 62.300 -0.113 0.000 0.874 15 V CB 1.743 33.513 31.823 -0.087 0.000 1.002 15 V HN 0.609 nan 8.190 nan 0.000 0.424 16 K N 5.550 125.849 120.400 -0.167 0.000 2.276 16 K HA 0.591 4.912 4.320 0.002 0.000 0.285 16 K C -1.044 175.406 176.600 -0.249 0.000 1.062 16 K CA -0.080 56.080 56.287 -0.211 0.000 0.918 16 K CB 1.308 33.728 32.500 -0.134 0.000 1.055 16 K HN 0.529 nan 8.250 nan 0.000 0.477 17 V N 4.334 124.002 119.914 -0.411 0.000 2.532 17 V HA 0.278 4.399 4.120 0.002 0.000 0.295 17 V C -0.421 175.512 176.094 -0.269 0.000 1.041 17 V CA -0.685 61.355 62.300 -0.432 0.000 0.926 17 V CB 1.703 32.999 31.823 -0.879 0.000 0.992 17 V HN 0.790 nan 8.190 nan 0.000 0.457 18 D N 4.545 124.851 120.400 -0.157 0.000 2.392 18 D HA 0.387 5.028 4.640 0.002 0.000 0.228 18 D C -0.192 176.114 176.300 0.009 0.000 1.074 18 D CA -0.178 53.795 54.000 -0.046 0.000 0.838 18 D CB 1.856 42.653 40.800 -0.004 0.000 1.067 18 D HN 0.309 nan 8.370 nan 0.000 0.511 19 L N 1.516 122.775 121.223 0.060 0.000 2.467 19 L HA 0.246 4.587 4.340 0.002 0.000 0.270 19 L C 0.294 177.274 176.870 0.183 0.000 1.205 19 L CA -0.243 54.691 54.840 0.157 0.000 0.828 19 L CB 0.762 42.934 42.059 0.188 0.000 1.101 19 L HN -0.010 nan 8.230 nan 0.000 0.479 20 V N 1.960 122.022 119.914 0.247 0.000 2.735 20 V HA 0.278 4.399 4.120 0.002 0.000 0.310 20 V C -0.032 176.216 176.094 0.257 0.000 1.061 20 V CA -0.950 61.491 62.300 0.236 0.000 0.913 20 V CB 2.065 34.044 31.823 0.259 0.000 1.005 20 V HN 0.654 nan 8.190 nan 0.000 0.428 21 K N 4.552 125.096 120.400 0.240 0.000 2.326 21 K HA 0.318 4.639 4.320 0.002 0.000 0.275 21 K C -2.452 174.295 176.600 0.246 0.000 1.018 21 K CA -1.248 55.172 56.287 0.222 0.000 0.962 21 K CB 1.002 33.609 32.500 0.178 0.000 0.953 21 K HN 0.334 nan 8.250 nan 0.000 0.475 22 P HA -0.024 nan 4.420 nan 0.000 0.269 22 P C -2.260 174.987 177.300 -0.088 0.000 1.217 22 P CA -0.911 62.231 63.100 0.071 0.000 0.783 22 P CB 0.268 31.968 31.700 -0.001 0.000 0.898 23 P HA 0.080 nan 4.420 nan 0.000 0.255 23 P C -0.425 176.771 177.300 -0.174 0.000 1.301 23 P CA 0.408 63.323 63.100 -0.307 0.000 0.817 23 P CB 0.011 31.434 31.700 -0.461 0.000 1.259 24 F N -0.170 119.902 119.950 0.202 0.000 2.370 24 F HA 0.322 4.850 4.527 0.002 0.000 0.319 24 F C 1.033 176.934 175.800 0.168 0.000 1.129 24 F CA -0.938 57.173 58.000 0.184 0.000 1.109 24 F CB 0.463 39.556 39.000 0.154 0.000 1.262 24 F HN -0.372 nan 8.300 nan 0.000 0.534 25 V N 0.695 120.809 119.914 0.333 0.000 2.680 25 V HA 0.249 4.370 4.120 0.002 0.000 0.309 25 V C 0.033 176.259 176.094 0.220 0.000 1.052 25 V CA -1.082 61.342 62.300 0.207 0.000 0.908 25 V CB 1.554 33.438 31.823 0.102 0.000 1.001 25 V HN 0.833 nan 8.190 nan 0.000 0.431 26 H N 2.632 121.843 119.070 0.235 0.000 2.745 26 H HA 0.519 5.076 4.556 0.002 0.000 0.373 26 H C 0.219 175.718 175.328 0.285 0.000 1.226 26 H CA -0.025 56.155 56.048 0.220 0.000 1.435 26 H CB 0.911 30.793 29.762 0.201 0.000 1.461 26 H HN 0.779 nan 8.280 nan 0.000 0.616 27 A N 1.977 125.005 122.820 0.347 0.000 2.531 27 A HA 0.290 4.611 4.320 0.002 0.000 0.236 27 A C -0.303 177.469 177.584 0.313 0.000 1.062 27 A CA 0.760 52.924 52.037 0.212 0.000 0.760 27 A CB -0.773 18.310 19.000 0.139 0.000 0.995 27 A HN 1.072 nan 8.150 nan 0.000 0.501 28 H N -1.298 117.820 119.070 0.080 0.000 2.969 28 H HA 0.548 5.105 4.556 0.001 0.000 0.304 28 H C -1.863 173.512 175.328 0.077 0.000 1.400 28 H CA -0.979 55.122 56.048 0.089 0.000 1.182 28 H CB 0.538 30.307 29.762 0.012 0.000 1.865 28 H HN 0.398 nan 8.280 nan 0.000 0.512 29 D N 0.798 121.315 120.400 0.194 0.000 2.163 29 D HA 0.138 4.779 4.640 0.002 0.000 0.248 29 D C 0.529 176.998 176.300 0.282 0.000 1.035 29 D CA -0.433 53.637 54.000 0.117 0.000 0.872 29 D CB 2.245 43.110 40.800 0.110 0.000 1.183 29 D HN 0.681 nan 8.370 nan 0.000 0.445 30 Q N 0.080 119.928 119.800 0.080 0.000 2.096 30 Q HA 0.043 4.384 4.340 0.002 0.000 0.197 30 Q C 0.263 176.374 176.000 0.184 0.000 0.964 30 Q CA 0.718 56.572 55.803 0.086 0.000 0.838 30 Q CB 0.411 29.021 28.738 -0.213 0.000 0.906 30 Q HN 0.230 nan 8.270 nan 0.000 0.444 31 V N 1.534 121.473 119.914 0.042 0.000 2.370 31 V HA 0.358 4.479 4.120 0.002 0.000 0.279 31 V C -0.246 175.751 176.094 -0.163 0.000 1.029 31 V CA -0.778 61.498 62.300 -0.040 0.000 0.870 31 V CB 1.077 32.858 31.823 -0.069 0.000 0.984 31 V HN 0.210 nan 8.190 nan 0.000 0.451 32 A N 4.559 127.124 122.820 -0.424 0.000 2.522 32 A HA 0.210 4.530 4.320 0.002 0.000 0.256 32 A C 1.078 178.513 177.584 -0.249 0.000 1.086 32 A CA 0.096 51.776 52.037 -0.594 0.000 0.763 32 A CB -0.069 18.517 19.000 -0.689 0.000 1.024 32 A HN 0.947 nan 8.150 nan 0.000 0.502 33 K N 0.686 120.985 120.400 -0.168 0.000 2.400 33 K HA 0.045 4.366 4.320 0.002 0.000 0.194 33 K C 0.719 177.272 176.600 -0.079 0.000 1.033 33 K CA 1.225 57.454 56.287 -0.097 0.000 1.021 33 K CB 0.202 32.664 32.500 -0.064 0.000 0.808 33 K HN 0.921 nan 8.250 nan 0.000 0.505 34 T N -3.556 110.945 114.554 -0.088 0.000 2.831 34 T HA 0.586 4.937 4.350 0.002 0.000 0.287 34 T C 0.577 175.239 174.700 -0.063 0.000 1.070 34 T CA -0.935 61.129 62.100 -0.059 0.000 1.010 34 T CB 1.545 70.390 68.868 -0.039 0.000 1.264 34 T HN 0.032 nan 8.240 nan 0.000 0.532 35 G N 0.064 108.842 108.800 -0.036 0.000 2.508 35 G HA2 0.590 4.551 3.960 0.002 0.000 0.278 35 G HA3 0.590 4.551 3.960 0.002 0.000 0.278 35 G C -2.589 172.308 174.900 -0.004 0.000 1.389 35 G CA -1.574 43.513 45.100 -0.023 0.000 1.050 35 G HN 0.674 nan 8.290 nan 0.000 0.522 36 P HA 0.167 nan 4.420 nan 0.000 0.264 36 P C -0.218 177.123 177.300 0.068 0.000 1.183 36 P CA 0.571 63.705 63.100 0.058 0.000 0.763 36 P CB 0.515 32.268 31.700 0.089 0.000 0.807 37 R N 1.096 121.645 120.500 0.082 0.000 2.905 37 R HA 0.650 4.991 4.340 0.002 0.000 0.260 37 R C -1.242 175.107 176.300 0.082 0.000 1.086 37 R CA -1.196 54.937 56.100 0.056 0.000 0.978 37 R CB 1.417 31.731 30.300 0.024 0.000 1.215 37 R HN 0.094 nan 8.270 nan 0.000 0.480 38 V N 2.334 122.258 119.914 0.018 0.000 2.311 38 V HA 0.228 4.349 4.120 0.002 0.000 0.275 38 V C -0.403 175.658 176.094 -0.055 0.000 1.022 38 V CA -0.632 61.668 62.300 0.000 0.000 0.830 38 V CB 1.402 33.188 31.823 -0.061 0.000 1.012 38 V HN 0.394 nan 8.190 nan 0.000 0.452 39 V N 5.419 125.292 119.914 -0.068 0.000 2.385 39 V HA 0.334 4.455 4.120 0.002 0.000 0.269 39 V C 0.314 176.251 176.094 -0.262 0.000 1.043 39 V CA -0.610 61.580 62.300 -0.184 0.000 0.906 39 V CB 0.984 32.726 31.823 -0.135 0.000 0.995 39 V HN 0.864 nan 8.190 nan 0.000 0.467 40 E N 4.555 124.541 120.200 -0.356 0.000 2.216 40 E HA 0.638 4.989 4.350 0.002 0.000 0.279 40 E C -1.357 174.953 176.600 -0.485 0.000 0.997 40 E CA -0.295 55.939 56.400 -0.275 0.000 0.817 40 E CB 1.661 31.259 29.700 -0.170 0.000 1.096 40 E HN 0.525 nan 8.360 nan 0.000 0.393 41 F N 0.237 120.132 119.950 -0.091 0.000 2.588 41 F HA 0.440 4.968 4.527 0.002 0.000 0.314 41 F C 0.050 175.822 175.800 -0.047 0.000 1.069 41 F CA -0.677 57.274 58.000 -0.082 0.000 0.931 41 F CB 2.570 41.516 39.000 -0.091 0.000 1.260 41 F HN 0.170 nan 8.300 nan 0.000 0.465 42 T N 3.173 117.831 114.554 0.174 0.000 2.921 42 T HA 0.656 5.007 4.350 0.002 0.000 0.297 42 T C -0.771 173.997 174.700 0.113 0.000 1.013 42 T CA -0.638 61.527 62.100 0.108 0.000 0.990 42 T CB 1.303 70.210 68.868 0.064 0.000 1.023 42 T HN 0.405 nan 8.240 nan 0.000 0.447 43 M N 2.132 121.794 119.600 0.102 0.000 2.446 43 M HA 0.446 4.927 4.480 0.002 0.000 0.294 43 M C -0.797 175.577 176.300 0.123 0.000 1.158 43 M CA -0.737 54.633 55.300 0.117 0.000 0.899 43 M CB 2.763 35.427 32.600 0.108 0.000 1.687 43 M HN 0.450 nan 8.290 nan 0.000 0.455 44 T N 3.163 117.787 114.554 0.116 0.000 2.797 44 T HA 0.598 4.948 4.350 0.002 0.000 0.279 44 T C -0.098 174.642 174.700 0.067 0.000 0.991 44 T CA -0.517 61.633 62.100 0.084 0.000 0.979 44 T CB 0.970 69.873 68.868 0.059 0.000 0.943 44 T HN 0.424 nan 8.240 nan 0.000 0.444 45 I N 2.939 123.519 120.570 0.016 0.000 2.575 45 I HA 0.254 4.425 4.170 0.002 0.000 0.285 45 I C 0.593 176.638 176.117 -0.121 0.000 1.085 45 I CA 0.117 61.342 61.300 -0.126 0.000 1.403 45 I CB 0.612 38.463 38.000 -0.248 0.000 1.409 45 I HN 0.580 nan 8.210 nan 0.000 0.557 46 E N 5.131 125.231 120.200 -0.168 0.000 2.294 46 E HA 0.262 4.613 4.350 0.002 0.000 0.272 46 E C -1.391 175.132 176.600 -0.128 0.000 0.896 46 E CA -0.615 55.723 56.400 -0.104 0.000 0.802 46 E CB 1.634 31.305 29.700 -0.050 0.000 1.267 46 E HN 0.495 nan 8.360 nan 0.000 0.406 47 E N 3.573 123.722 120.200 -0.086 0.000 2.259 47 E HA 0.280 4.631 4.350 0.002 0.000 0.281 47 E C -0.482 176.102 176.600 -0.026 0.000 1.027 47 E CA -0.233 56.131 56.400 -0.060 0.000 0.838 47 E CB 0.961 30.661 29.700 0.000 0.000 1.066 47 E HN 0.340 nan 8.360 nan 0.000 0.401 48 K N 1.482 121.857 120.400 -0.042 0.000 2.575 48 K HA 0.374 4.695 4.320 0.002 0.000 0.279 48 K C -1.069 175.451 176.600 -0.133 0.000 0.969 48 K CA -1.071 55.182 56.287 -0.057 0.000 0.868 48 K CB 1.349 33.815 32.500 -0.056 0.000 1.457 48 K HN 0.065 nan 8.250 nan 0.000 0.426 49 K N 1.428 121.716 120.400 -0.187 0.000 2.322 49 K HA 0.282 4.603 4.320 0.002 0.000 0.283 49 K C -1.006 175.469 176.600 -0.208 0.000 1.042 49 K CA -0.532 55.576 56.287 -0.299 0.000 0.958 49 K CB 0.558 32.882 32.500 -0.294 0.000 0.984 49 K HN 0.386 nan 8.250 nan 0.000 0.473 50 L N 3.460 124.541 121.223 -0.237 0.000 2.410 50 L HA 0.265 4.606 4.340 0.002 0.000 0.270 50 L C -0.994 175.733 176.870 -0.238 0.000 0.983 50 L CA -0.718 53.998 54.840 -0.206 0.000 0.822 50 L CB 2.153 44.089 42.059 -0.205 0.000 1.285 50 L HN 0.266 nan 8.230 nan 0.000 0.409 51 V N 5.733 125.535 119.914 -0.188 0.000 2.408 51 V HA 0.180 4.301 4.120 0.002 0.000 0.267 51 V C 1.144 177.112 176.094 -0.211 0.000 1.047 51 V CA -0.019 62.168 62.300 -0.188 0.000 0.937 51 V CB 1.073 32.821 31.823 -0.125 0.000 0.999 51 V HN 0.752 nan 8.190 nan 0.000 0.472 52 I N 0.733 121.124 120.570 -0.298 0.000 3.956 52 I HA 0.410 4.581 4.170 0.002 0.000 0.333 52 I C 0.159 176.157 176.117 -0.199 0.000 1.302 52 I CA -0.064 61.056 61.300 -0.301 0.000 1.122 52 I CB 0.350 38.025 38.000 -0.542 0.000 1.013 52 I HN 0.663 nan 8.210 nan 0.000 0.405 53 D N -0.166 120.144 120.400 -0.151 0.000 2.759 53 D HA 0.254 4.895 4.640 0.002 0.000 0.321 53 D C 0.451 176.732 176.300 -0.033 0.000 1.267 53 D CA -0.768 53.203 54.000 -0.049 0.000 0.933 53 D CB 0.959 41.784 40.800 0.041 0.000 1.431 53 D HN -0.264 nan 8.370 nan 0.000 0.504 54 R N -0.219 120.280 120.500 -0.001 0.000 2.115 54 R HA 0.084 4.425 4.340 0.002 0.000 0.230 54 R C 1.254 177.559 176.300 0.008 0.000 1.111 54 R CA 1.216 57.317 56.100 0.002 0.000 0.976 54 R CB -0.242 30.066 30.300 0.012 0.000 0.870 54 R HN 0.543 nan 8.270 nan 0.000 0.445 55 E N -0.305 119.911 120.200 0.026 0.000 2.512 55 E HA 0.055 4.405 4.350 0.002 0.000 0.195 55 E C 0.556 177.169 176.600 0.021 0.000 1.083 55 E CA 0.453 56.877 56.400 0.039 0.000 0.873 55 E CB 0.189 29.940 29.700 0.085 0.000 0.897 55 E HN 0.521 nan 8.360 nan 0.000 0.514 56 G N 1.883 110.675 108.800 -0.014 0.000 2.148 56 G HA2 -0.293 3.668 3.960 0.002 0.000 0.254 56 G HA3 -0.293 3.668 3.960 0.002 0.000 0.254 56 G C 0.451 175.312 174.900 -0.065 0.000 0.981 56 G CA 0.478 45.555 45.100 -0.038 0.000 0.670 56 G HN 0.268 nan 8.290 nan 0.000 0.528 57 T N 0.798 115.301 114.554 -0.084 0.000 2.866 57 T HA 0.343 4.694 4.350 0.002 0.000 0.293 57 T C 0.309 174.868 174.700 -0.235 0.000 1.005 57 T CA 1.035 63.038 62.100 -0.162 0.000 1.162 57 T CB 1.297 69.958 68.868 -0.345 0.000 0.968 57 T HN 0.513 nan 8.240 nan 0.000 0.530 58 E N 2.319 122.407 120.200 -0.186 0.000 2.207 58 E HA 0.683 5.034 4.350 0.002 0.000 0.270 58 E C -0.397 176.079 176.600 -0.206 0.000 0.927 58 E CA -0.888 55.390 56.400 -0.203 0.000 0.799 58 E CB 0.991 30.606 29.700 -0.142 0.000 1.172 58 E HN 0.688 nan 8.360 nan 0.000 0.404 59 I N -0.847 119.564 120.570 -0.266 0.000 3.102 59 I HA 0.442 4.613 4.170 0.002 0.000 0.310 59 I C -1.262 174.699 176.117 -0.259 0.000 1.246 59 I CA -1.059 60.121 61.300 -0.199 0.000 0.979 59 I CB 2.064 39.858 38.000 -0.343 0.000 1.267 59 I HN 0.459 nan 8.210 nan 0.000 0.451 60 H N 2.701 121.743 119.070 -0.047 0.000 2.787 60 H HA 0.688 5.245 4.556 0.002 0.000 0.275 60 H C 0.098 175.361 175.328 -0.109 0.000 1.183 60 H CA -0.004 56.015 56.048 -0.049 0.000 1.290 60 H CB 0.995 30.763 29.762 0.010 0.000 1.438 60 H HN 0.792 nan 8.280 nan 0.000 0.487 61 A N 3.842 126.608 122.820 -0.090 0.000 2.340 61 A HA 0.479 4.800 4.320 0.002 0.000 0.268 61 A C -0.056 177.455 177.584 -0.121 0.000 1.100 61 A CA -0.478 51.505 52.037 -0.090 0.000 0.803 61 A CB 0.294 19.245 19.000 -0.082 0.000 1.043 61 A HN 0.701 nan 8.150 nan 0.000 0.488 62 M N 2.561 122.057 119.600 -0.173 0.000 2.125 62 M HA 0.390 4.871 4.480 0.002 0.000 0.321 62 M C -0.101 176.030 176.300 -0.282 0.000 0.983 62 M CA -0.250 54.891 55.300 -0.265 0.000 0.934 62 M CB 2.033 34.422 32.600 -0.351 0.000 1.542 62 M HN 0.856 nan 8.290 nan 0.000 0.424 63 T N -0.711 113.667 114.554 -0.294 0.000 2.916 63 T HA 0.731 5.082 4.350 0.002 0.000 0.292 63 T C -0.904 173.619 174.700 -0.294 0.000 1.064 63 T CA -0.684 61.275 62.100 -0.235 0.000 1.011 63 T CB 1.386 70.211 68.868 -0.073 0.000 1.152 63 T HN 0.280 nan 8.240 nan 0.000 0.510 64 F N 2.041 121.998 119.950 0.011 0.000 2.385 64 F HA 0.492 5.020 4.527 0.001 0.000 0.360 64 F C 1.065 176.900 175.800 0.058 0.000 1.122 64 F CA -0.629 57.395 58.000 0.041 0.000 1.090 64 F CB 0.663 39.745 39.000 0.138 0.000 1.150 64 F HN 0.756 nan 8.300 nan 0.000 0.472 65 N N 2.257 121.081 118.700 0.207 0.000 2.782 65 N HA -0.195 4.546 4.740 0.002 0.000 0.251 65 N C 1.040 176.610 175.510 0.101 0.000 1.101 65 N CA 1.288 54.426 53.050 0.146 0.000 0.764 65 N CB -1.130 37.461 38.487 0.173 0.000 1.122 65 N HN 1.088 nan 8.380 nan 0.000 0.561 66 G N -2.202 106.634 108.800 0.061 0.000 2.162 66 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 66 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 66 G C 0.035 174.957 174.900 0.037 0.000 0.976 66 G CA 1.215 46.334 45.100 0.033 0.000 0.655 66 G HN 1.526 nan 8.290 nan 0.000 0.533 67 S N -1.679 114.061 115.700 0.066 0.000 2.599 67 S HA 0.819 5.290 4.470 0.002 0.000 0.294 67 S C -0.781 173.856 174.600 0.062 0.000 1.094 67 S CA -0.507 57.728 58.200 0.059 0.000 0.931 67 S CB 3.165 66.413 63.200 0.080 0.000 1.093 67 S HN 1.037 nan 8.310 nan 0.000 0.488 68 V N 3.153 123.088 119.914 0.035 0.000 2.409 68 V HA 0.516 4.637 4.120 0.002 0.000 0.290 68 V C -2.225 173.854 176.094 -0.024 0.000 1.017 68 V CA -1.617 60.702 62.300 0.031 0.000 0.841 68 V CB 1.362 33.226 31.823 0.068 0.000 1.003 68 V HN 0.858 nan 8.190 nan 0.000 0.426 69 P HA 0.291 nan 4.420 nan 0.000 0.279 69 P C 0.335 177.709 177.300 0.124 0.000 1.282 69 P CA -0.061 63.046 63.100 0.011 0.000 0.788 69 P CB 0.961 32.628 31.700 -0.055 0.000 1.139 70 G N 0.113 109.035 108.800 0.203 0.000 2.606 70 G HA2 0.327 4.288 3.960 0.002 0.000 0.252 70 G HA3 0.327 4.288 3.960 0.002 0.000 0.252 70 G C -2.280 172.812 174.900 0.319 0.000 1.206 70 G CA -1.063 44.227 45.100 0.316 0.000 0.861 70 G HN 0.417 nan 8.290 nan 0.000 0.561 71 P HA 0.066 nan 4.420 nan 0.000 0.269 71 P C -0.348 177.091 177.300 0.231 0.000 1.215 71 P CA -0.434 62.840 63.100 0.289 0.000 0.780 71 P CB 1.089 32.939 31.700 0.250 0.000 0.898 72 L N 3.307 124.609 121.223 0.131 0.000 2.319 72 L HA 0.274 4.615 4.340 0.002 0.000 0.280 72 L C 0.151 177.057 176.870 0.061 0.000 1.099 72 L CA 0.195 54.964 54.840 -0.120 0.000 0.828 72 L CB -0.085 41.773 42.059 -0.335 0.000 1.150 72 L HN 0.302 nan 8.230 nan 0.000 0.442 73 M N 5.150 124.758 119.600 0.014 0.000 2.238 73 M HA 0.509 4.989 4.480 0.002 0.000 0.350 73 M C -1.070 175.257 176.300 0.046 0.000 1.138 73 M CA -0.587 54.710 55.300 -0.004 0.000 1.040 73 M CB 1.803 34.105 32.600 -0.498 0.000 1.639 73 M HN 0.304 nan 8.290 nan 0.000 0.451 74 V N 4.326 124.394 119.914 0.258 0.000 2.588 74 V HA 0.787 4.908 4.120 0.002 0.000 0.304 74 V C -0.364 175.811 176.094 0.136 0.000 1.042 74 V CA -0.715 61.577 62.300 -0.014 0.000 0.877 74 V CB 1.773 33.312 31.823 -0.473 0.000 0.996 74 V HN 0.765 nan 8.190 nan 0.000 0.425 75 V N 1.069 120.978 119.914 -0.010 0.000 3.103 75 V HA 0.707 4.828 4.120 0.002 0.000 0.311 75 V C -1.102 174.870 176.094 -0.204 0.000 1.322 75 V CA -0.801 61.493 62.300 -0.010 0.000 1.063 75 V CB 2.536 34.393 31.823 0.056 0.000 1.090 75 V HN 0.806 nan 8.190 nan 0.000 0.462 76 H N 0.018 119.119 119.070 0.051 0.000 2.573 76 H HA 0.487 5.044 4.556 0.001 0.000 0.351 76 H C -0.492 174.845 175.328 0.015 0.000 1.163 76 H CA -0.331 55.741 56.048 0.040 0.000 1.205 76 H CB 2.131 31.912 29.762 0.032 0.000 1.605 76 H HN 0.950 nan 8.280 nan 0.000 0.525 77 E N 1.173 121.462 120.200 0.149 0.000 2.558 77 E HA -0.152 4.199 4.350 0.002 0.000 0.255 77 E C -0.240 176.377 176.600 0.028 0.000 0.968 77 E CA 0.607 57.053 56.400 0.077 0.000 0.939 77 E CB 0.004 29.758 29.700 0.090 0.000 0.921 77 E HN 0.764 nan 8.360 nan 0.000 0.477 78 N N 1.932 120.602 118.700 -0.050 0.000 2.984 78 N HA -0.169 4.572 4.740 0.002 0.000 0.227 78 N C -1.049 174.354 175.510 -0.178 0.000 0.903 78 N CA 0.741 53.716 53.050 -0.124 0.000 0.995 78 N CB -0.494 37.960 38.487 -0.055 0.000 1.065 78 N HN 0.514 nan 8.380 nan 0.000 0.585 79 D N -0.433 119.895 120.400 -0.119 0.000 2.377 79 D HA 0.224 4.865 4.640 0.002 0.000 0.245 79 D C -0.202 175.940 176.300 -0.263 0.000 1.196 79 D CA 0.430 54.389 54.000 -0.070 0.000 0.962 79 D CB 0.376 41.179 40.800 0.004 0.000 1.127 79 D HN 0.060 nan 8.370 nan 0.000 0.471 80 Y N -0.313 119.901 120.300 -0.143 0.000 2.331 80 Y HA 0.349 4.900 4.550 0.002 0.000 0.338 80 Y C 0.090 175.805 175.900 -0.307 0.000 0.992 80 Y CA -0.776 57.185 58.100 -0.232 0.000 1.121 80 Y CB 1.482 39.847 38.460 -0.159 0.000 1.184 80 Y HN -0.070 nan 8.280 nan 0.000 0.469 81 V N 3.817 123.444 119.914 -0.478 0.000 2.407 81 V HA 0.261 4.382 4.120 0.002 0.000 0.278 81 V C -0.313 175.570 176.094 -0.351 0.000 1.037 81 V CA -0.755 61.248 62.300 -0.496 0.000 0.900 81 V CB 1.334 32.516 31.823 -1.069 0.000 0.983 81 V HN 0.724 nan 8.190 nan 0.000 0.459 82 E N 4.081 124.215 120.200 -0.109 0.000 2.182 82 E HA 0.485 4.836 4.350 0.002 0.000 0.258 82 E C -1.463 175.157 176.600 0.033 0.000 0.879 82 E CA -0.727 55.644 56.400 -0.048 0.000 0.754 82 E CB 1.635 31.311 29.700 -0.040 0.000 1.162 82 E HN 0.571 nan 8.360 nan 0.000 0.419 83 L N 4.546 125.792 121.223 0.039 0.000 2.296 83 L HA 0.453 4.794 4.340 0.002 0.000 0.286 83 L C -0.778 176.142 176.870 0.082 0.000 1.023 83 L CA -0.390 54.504 54.840 0.091 0.000 0.812 83 L CB 1.255 43.367 42.059 0.088 0.000 1.223 83 L HN 0.445 nan 8.230 nan 0.000 0.421 84 R N 4.897 125.445 120.500 0.081 0.000 2.198 84 R HA 0.494 4.835 4.340 0.002 0.000 0.339 84 R C -1.531 174.817 176.300 0.079 0.000 1.020 84 R CA -0.720 55.420 56.100 0.067 0.000 0.864 84 R CB 0.784 31.114 30.300 0.050 0.000 1.105 84 R HN 0.682 nan 8.270 nan 0.000 0.463 85 L N 6.892 128.165 121.223 0.084 0.000 2.272 85 L HA 0.481 4.822 4.340 0.002 0.000 0.289 85 L C -1.029 175.896 176.870 0.091 0.000 1.032 85 L CA -0.298 54.602 54.840 0.101 0.000 0.810 85 L CB 1.328 43.459 42.059 0.119 0.000 1.205 85 L HN 0.611 nan 8.230 nan 0.000 0.422 86 I N 4.688 125.311 120.570 0.088 0.000 2.404 86 I HA 0.378 4.549 4.170 0.002 0.000 0.293 86 I C -0.401 175.756 176.117 0.068 0.000 0.992 86 I CA -0.567 60.776 61.300 0.071 0.000 1.149 86 I CB 1.699 39.734 38.000 0.058 0.000 1.315 86 I HN 0.542 nan 8.210 nan 0.000 0.446 87 N N 8.366 127.106 118.700 0.067 0.000 2.696 87 N HA 0.363 5.104 4.740 0.002 0.000 0.246 87 N C -2.689 172.856 175.510 0.057 0.000 1.057 87 N CA -2.191 50.900 53.050 0.068 0.000 0.867 87 N CB 1.300 39.852 38.487 0.108 0.000 1.141 87 N HN 0.186 nan 8.380 nan 0.000 0.517 88 P HA 0.071 nan 4.420 nan 0.000 0.267 88 P C -0.027 177.297 177.300 0.040 0.000 1.200 88 P CA -0.027 63.095 63.100 0.037 0.000 0.772 88 P CB 0.873 32.590 31.700 0.029 0.000 0.855 89 D N -0.067 120.354 120.400 0.035 0.000 2.403 89 D HA -0.137 4.504 4.640 0.002 0.000 0.227 89 D C 1.125 177.444 176.300 0.033 0.000 0.995 89 D CA 1.136 55.156 54.000 0.033 0.000 0.928 89 D CB -1.018 39.799 40.800 0.028 0.000 0.887 89 D HN 0.359 nan 8.370 nan 0.000 0.529 90 T N -3.633 110.940 114.554 0.032 0.000 3.085 90 T HA -0.018 4.333 4.350 0.002 0.000 0.263 90 T C 0.902 175.624 174.700 0.037 0.000 1.127 90 T CA -0.244 61.875 62.100 0.030 0.000 1.103 90 T CB -0.227 68.656 68.868 0.025 0.000 0.921 90 T HN -0.007 nan 8.240 nan 0.000 0.510 91 N N 2.020 120.747 118.700 0.045 0.000 2.408 91 N HA 0.271 5.011 4.740 0.002 0.000 0.260 91 N C 1.359 176.906 175.510 0.061 0.000 1.242 91 N CA 0.506 53.593 53.050 0.063 0.000 0.959 91 N CB 1.404 39.947 38.487 0.094 0.000 1.201 91 N HN 0.462 nan 8.380 nan 0.000 0.511 92 T N -3.047 111.546 114.554 0.065 0.000 2.959 92 T HA 0.343 4.694 4.350 0.002 0.000 0.254 92 T C 0.718 175.427 174.700 0.015 0.000 1.003 92 T CA 0.041 62.163 62.100 0.038 0.000 0.950 92 T CB 0.078 68.965 68.868 0.032 0.000 1.090 92 T HN 0.213 nan 8.240 nan 0.000 0.503 93 L N 1.238 122.459 121.223 -0.003 0.000 2.313 93 L HA 0.682 5.023 4.340 0.002 0.000 0.268 93 L C -0.465 176.265 176.870 -0.234 0.000 1.010 93 L CA -1.595 53.160 54.840 -0.141 0.000 0.814 93 L CB 2.025 43.915 42.059 -0.283 0.000 1.304 93 L HN 0.131 nan 8.230 nan 0.000 0.441 94 L N 0.625 121.702 121.223 -0.244 0.000 2.350 94 L HA 0.454 4.795 4.340 0.002 0.000 0.275 94 L C -0.687 175.961 176.870 -0.371 0.000 1.099 94 L CA 0.131 54.867 54.840 -0.173 0.000 0.808 94 L CB 0.443 42.442 42.059 -0.100 0.000 1.149 94 L HN 0.497 nan 8.230 nan 0.000 0.442 95 H N 2.612 121.690 119.070 0.014 0.000 2.960 95 H HA 0.580 5.137 4.556 0.002 0.000 0.338 95 H C -1.055 174.284 175.328 0.019 0.000 1.261 95 H CA -0.816 55.234 56.048 0.004 0.000 1.136 95 H CB 2.011 31.787 29.762 0.022 0.000 1.875 95 H HN 0.805 nan 8.280 nan 0.000 0.550 96 N N 0.208 119.024 118.700 0.194 0.000 3.364 96 N HA 0.380 5.121 4.740 0.002 0.000 0.294 96 N C -1.553 174.070 175.510 0.189 0.000 1.562 96 N CA -0.683 52.453 53.050 0.144 0.000 0.862 96 N CB 1.887 40.413 38.487 0.065 0.000 1.691 96 N HN 0.643 nan 8.380 nan 0.000 0.572 97 I N -0.585 120.032 120.570 0.079 0.000 2.692 97 I HA 0.379 4.550 4.170 0.002 0.000 0.293 97 I C -1.994 174.014 176.117 -0.182 0.000 1.200 97 I CA -0.465 60.799 61.300 -0.060 0.000 1.036 97 I CB 1.964 39.826 38.000 -0.229 0.000 1.258 97 I HN 0.744 nan 8.210 nan 0.000 0.421 98 D N 6.569 126.763 120.400 -0.344 0.000 2.492 98 D HA 0.403 5.043 4.640 0.002 0.000 0.248 98 D C -1.768 174.254 176.300 -0.463 0.000 1.101 98 D CA -0.056 53.754 54.000 -0.317 0.000 0.840 98 D CB 1.065 41.682 40.800 -0.305 0.000 1.209 98 D HN 0.192 nan 8.370 nan 0.000 0.524 99 F N 2.411 122.196 119.950 -0.275 0.000 2.404 99 F HA 0.293 4.821 4.527 0.001 0.000 0.354 99 F C 1.654 177.341 175.800 -0.187 0.000 1.122 99 F CA -0.565 57.264 58.000 -0.285 0.000 1.080 99 F CB 1.452 40.101 39.000 -0.585 0.000 1.131 99 F HN 0.557 nan 8.300 nan 0.000 0.471 100 H N 1.826 120.885 119.070 -0.018 0.000 2.561 100 H HA -0.038 4.519 4.556 0.001 0.000 0.278 100 H C 1.647 176.847 175.328 -0.213 0.000 1.014 100 H CA 0.513 56.568 56.048 0.012 0.000 1.211 100 H CB 0.506 30.406 29.762 0.229 0.000 1.365 100 H HN 0.743 nan 8.280 nan 0.000 0.594 101 A N 0.790 123.370 122.820 -0.399 0.000 2.147 101 A HA 0.362 4.683 4.320 0.002 0.000 0.211 101 A C 1.350 178.571 177.584 -0.605 0.000 1.160 101 A CA 0.334 51.747 52.037 -1.039 0.000 0.781 101 A CB 0.164 18.650 19.000 -0.857 0.000 0.842 101 A HN 0.286 nan 8.150 nan 0.000 0.475 102 A N -0.534 121.913 122.820 -0.623 0.000 2.264 102 A HA 0.608 4.929 4.320 0.002 0.000 0.304 102 A C -0.005 177.412 177.584 -0.278 0.000 1.100 102 A CA -0.094 51.573 52.037 -0.617 0.000 0.839 102 A CB 0.303 18.654 19.000 -1.082 0.000 1.121 102 A HN 0.162 nan 8.150 nan 0.000 0.496 103 T N 0.623 115.081 114.554 -0.160 0.000 2.786 103 T HA 0.668 5.019 4.350 0.002 0.000 0.283 103 T C 0.120 174.786 174.700 -0.056 0.000 0.992 103 T CA 0.585 62.635 62.100 -0.084 0.000 0.954 103 T CB 0.870 69.712 68.868 -0.044 0.000 0.934 103 T HN 2.190 nan 8.240 nan 0.000 0.440 104 G N 1.967 110.738 108.800 -0.049 0.000 2.619 104 G HA2 0.393 4.354 3.960 0.002 0.000 0.686 104 G HA3 0.393 4.354 3.960 0.002 0.000 0.686 104 G C 0.206 175.089 174.900 -0.027 0.000 1.256 104 G CA -0.308 44.776 45.100 -0.026 0.000 0.826 104 G HN 1.804 nan 8.290 nan 0.000 0.619 105 A N -0.661 122.153 122.820 -0.010 0.000 2.640 105 A HA 0.168 4.489 4.320 0.002 0.000 0.300 105 A C 1.509 179.087 177.584 -0.010 0.000 1.499 105 A CA 1.365 53.399 52.037 -0.004 0.000 0.759 105 A CB -1.397 17.607 19.000 0.006 0.000 1.048 105 A HN 2.678 nan 8.150 nan 0.000 0.450 106 L N -3.430 117.785 121.223 -0.013 0.000 3.634 106 L HA -0.182 4.159 4.340 0.002 0.000 0.423 106 L C 1.716 178.569 176.870 -0.029 0.000 1.253 106 L CA 2.120 56.953 54.840 -0.012 0.000 0.885 106 L CB -2.177 39.884 42.059 0.002 0.000 1.789 106 L HN 2.412 nan 8.230 nan 0.000 0.904 107 G N -1.716 107.052 108.800 -0.053 0.000 2.155 107 G HA2 0.103 4.064 3.960 0.002 0.000 0.257 107 G HA3 0.103 4.064 3.960 0.002 0.000 0.257 107 G C 1.628 176.476 174.900 -0.086 0.000 0.983 107 G CA 0.921 45.968 45.100 -0.089 0.000 0.676 107 G HN 2.074 nan 8.290 nan 0.000 0.528 108 G N -1.896 106.877 108.800 -0.045 0.000 2.195 108 G HA2 0.100 4.061 3.960 0.002 0.000 0.224 108 G HA3 0.100 4.061 3.960 0.002 0.000 0.224 108 G C 1.892 176.801 174.900 0.017 0.000 0.990 108 G CA 1.086 46.188 45.100 0.004 0.000 0.639 108 G HN 1.873 nan 8.290 nan 0.000 0.514 109 G N 0.726 109.520 108.800 -0.011 0.000 2.422 109 G HA2 0.263 4.224 3.960 0.002 0.000 0.218 109 G HA3 0.263 4.224 3.960 0.002 0.000 0.218 109 G C 1.792 176.699 174.900 0.012 0.000 1.140 109 G CA 2.188 47.286 45.100 -0.003 0.000 0.775 109 G HN 1.573 nan 8.290 nan 0.000 0.545 110 A N -0.375 122.452 122.820 0.011 0.000 2.167 110 A HA 0.372 4.693 4.320 0.002 0.000 0.214 110 A C 1.818 179.414 177.584 0.020 0.000 1.151 110 A CA 0.672 52.717 52.037 0.014 0.000 0.735 110 A CB 0.000 19.007 19.000 0.011 0.000 0.802 110 A HN 0.278 nan 8.150 nan 0.000 0.467 111 L N -0.827 120.413 121.223 0.029 0.000 2.664 111 L HA 0.128 4.469 4.340 0.002 0.000 0.233 111 L C 1.591 178.489 176.870 0.047 0.000 1.113 111 L CA 1.642 56.504 54.840 0.037 0.000 0.896 111 L CB 0.177 42.261 42.059 0.043 0.000 1.163 111 L HN 0.451 nan 8.230 nan 0.000 0.497 112 T N -4.472 110.113 114.554 0.051 0.000 3.228 112 T HA 0.240 4.591 4.350 0.002 0.000 0.278 112 T C 0.523 175.262 174.700 0.064 0.000 1.014 112 T CA -0.377 61.762 62.100 0.065 0.000 0.904 112 T CB -0.210 68.709 68.868 0.084 0.000 1.110 112 T HN 0.106 nan 8.240 nan 0.000 0.541 113 Q N 2.128 121.955 119.800 0.046 0.000 2.281 113 Q HA 0.439 4.779 4.340 0.002 0.000 0.267 113 Q C -0.280 175.747 176.000 0.045 0.000 1.053 113 Q CA -0.431 55.395 55.803 0.039 0.000 0.905 113 Q CB 1.023 29.771 28.738 0.016 0.000 1.195 113 Q HN 0.565 nan 8.270 nan 0.000 0.398 114 V N 0.458 120.411 119.914 0.064 0.000 2.531 114 V HA 0.512 4.633 4.120 0.002 0.000 0.301 114 V C -0.395 175.739 176.094 0.067 0.000 1.034 114 V CA -1.168 61.172 62.300 0.067 0.000 0.865 114 V CB 1.793 33.667 31.823 0.085 0.000 0.995 114 V HN 0.602 nan 8.190 nan 0.000 0.424 115 N N 3.440 122.168 118.700 0.046 0.000 2.434 115 N HA 0.488 5.229 4.740 0.002 0.000 0.266 115 N C -2.752 172.791 175.510 0.055 0.000 1.223 115 N CA -1.440 51.633 53.050 0.037 0.000 0.972 115 N CB 1.254 39.753 38.487 0.020 0.000 1.207 115 N HN 0.447 nan 8.380 nan 0.000 0.525 116 P HA 0.028 nan 4.420 nan 0.000 0.262 116 P C 0.589 177.916 177.300 0.044 0.000 1.182 116 P CA 0.938 64.073 63.100 0.059 0.000 0.761 116 P CB 0.230 31.959 31.700 0.049 0.000 0.795 117 G N 1.373 110.199 108.800 0.045 0.000 2.141 117 G HA2 -0.194 3.767 3.960 0.002 0.000 0.231 117 G HA3 -0.194 3.767 3.960 0.002 0.000 0.231 117 G C -0.084 174.837 174.900 0.036 0.000 0.984 117 G CA -0.298 44.823 45.100 0.036 0.000 0.660 117 G HN 0.543 nan 8.290 nan 0.000 0.525 118 E N -0.134 120.093 120.200 0.044 0.000 2.378 118 E HA 0.646 4.997 4.350 0.002 0.000 0.265 118 E C -0.121 176.509 176.600 0.051 0.000 0.932 118 E CA -0.636 55.790 56.400 0.044 0.000 0.795 118 E CB 1.676 31.402 29.700 0.043 0.000 1.296 118 E HN 0.575 nan 8.360 nan 0.000 0.438 119 E N -0.237 119.991 120.200 0.048 0.000 2.433 119 E HA 0.662 5.013 4.350 0.002 0.000 0.278 119 E C -1.245 175.386 176.600 0.051 0.000 0.976 119 E CA -0.813 55.619 56.400 0.054 0.000 0.793 119 E CB 2.481 32.210 29.700 0.047 0.000 1.311 119 E HN 0.338 nan 8.360 nan 0.000 0.460 120 T N -0.243 114.345 114.554 0.057 0.000 2.840 120 T HA 0.483 4.834 4.350 0.002 0.000 0.317 120 T C -1.598 173.137 174.700 0.058 0.000 1.401 120 T CA -0.427 61.706 62.100 0.054 0.000 1.028 120 T CB 2.106 71.010 68.868 0.060 0.000 1.317 120 T HN 0.480 nan 8.240 nan 0.000 0.495 121 T N 3.232 117.817 114.554 0.051 0.000 2.890 121 T HA 0.623 4.974 4.350 0.002 0.000 0.295 121 T C -1.205 173.529 174.700 0.057 0.000 0.993 121 T CA -0.472 61.659 62.100 0.051 0.000 0.979 121 T CB 1.069 69.957 68.868 0.032 0.000 0.967 121 T HN 0.555 nan 8.240 nan 0.000 0.441 122 L N 3.204 124.474 121.223 0.077 0.000 2.334 122 L HA 0.802 5.143 4.340 0.002 0.000 0.276 122 L C -0.323 176.597 176.870 0.083 0.000 1.014 122 L CA -0.635 54.263 54.840 0.097 0.000 0.815 122 L CB 1.467 43.614 42.059 0.147 0.000 1.268 122 L HN 0.602 nan 8.230 nan 0.000 0.428 123 R N 4.063 124.617 120.500 0.091 0.000 2.575 123 R HA 0.685 5.026 4.340 0.002 0.000 0.293 123 R C -1.844 174.542 176.300 0.144 0.000 0.983 123 R CA -0.550 55.581 56.100 0.051 0.000 0.887 123 R CB 1.287 31.607 30.300 0.033 0.000 1.184 123 R HN 0.673 nan 8.270 nan 0.000 0.445 124 F N 0.577 120.509 119.950 -0.030 0.000 2.626 124 F HA 0.532 5.060 4.527 0.001 0.000 0.311 124 F C -1.481 174.247 175.800 -0.120 0.000 1.088 124 F CA -1.230 56.731 58.000 -0.065 0.000 0.949 124 F CB 1.410 40.325 39.000 -0.143 0.000 1.322 124 F HN 0.308 nan 8.300 nan 0.000 0.461 125 K N 1.994 122.364 120.400 -0.050 0.000 2.211 125 K HA 0.727 5.048 4.320 0.002 0.000 0.275 125 K C -0.599 175.906 176.600 -0.157 0.000 1.024 125 K CA -0.722 55.322 56.287 -0.405 0.000 0.887 125 K CB 1.426 33.638 32.500 -0.480 0.000 1.084 125 K HN 0.947 nan 8.250 nan 0.000 0.463 126 A N 3.798 126.461 122.820 -0.263 0.000 2.915 126 A HA 0.078 4.399 4.320 0.002 0.000 0.292 126 A C 0.982 178.516 177.584 -0.083 0.000 1.632 126 A CA -0.310 51.673 52.037 -0.089 0.000 1.337 126 A CB -0.654 18.282 19.000 -0.107 0.000 1.111 126 A HN 0.919 nan 8.150 nan 0.000 0.569 127 T N -1.223 113.293 114.554 -0.062 0.000 3.085 127 T HA 0.107 4.458 4.350 0.002 0.000 0.263 127 T C 0.606 175.317 174.700 0.018 0.000 1.127 127 T CA 0.805 62.883 62.100 -0.037 0.000 1.103 127 T CB -0.179 68.669 68.868 -0.033 0.000 0.921 127 T HN 0.506 nan 8.240 nan 0.000 0.510 128 K N 2.473 122.900 120.400 0.045 0.000 2.426 128 K HA 0.438 4.759 4.320 0.002 0.000 0.254 128 K C -3.047 173.717 176.600 0.273 0.000 0.936 128 K CA -2.384 53.997 56.287 0.157 0.000 0.801 128 K CB 2.400 35.036 32.500 0.227 0.000 1.139 128 K HN 0.078 nan 8.250 nan 0.000 0.424 129 P HA 0.313 nan 4.420 nan 0.000 0.284 129 P C -0.211 177.151 177.300 0.103 0.000 1.253 129 P CA 0.007 63.253 63.100 0.244 0.000 0.800 129 P CB 1.547 33.377 31.700 0.217 0.000 0.961 130 G N 0.765 109.560 108.800 -0.009 0.000 2.368 130 G HA2 0.284 4.245 3.960 0.002 0.000 0.302 130 G HA3 0.284 4.245 3.960 0.002 0.000 0.302 130 G C -1.228 173.372 174.900 -0.500 0.000 1.329 130 G CA -0.412 44.185 45.100 -0.839 0.000 0.935 130 G HN 0.479 nan 8.290 nan 0.000 0.590 131 V N -1.758 117.740 119.914 -0.693 0.000 2.394 131 V HA 0.893 5.014 4.120 0.002 0.000 0.282 131 V C -0.419 175.467 176.094 -0.348 0.000 1.031 131 V CA -0.948 61.194 62.300 -0.262 0.000 0.881 131 V CB 0.595 32.326 31.823 -0.153 0.000 0.982 131 V HN 0.701 nan 8.190 nan 0.000 0.451 132 F N 2.301 122.234 119.950 -0.029 0.000 2.598 132 F HA 0.754 5.282 4.527 0.002 0.000 0.327 132 F C 0.232 176.024 175.800 -0.014 0.000 1.057 132 F CA -1.092 56.927 58.000 0.031 0.000 0.957 132 F CB 2.112 41.170 39.000 0.098 0.000 1.278 132 F HN 0.356 nan 8.300 nan 0.000 0.484 133 V N 1.680 121.671 119.914 0.129 0.000 2.644 133 V HA 0.329 4.450 4.120 0.002 0.000 0.295 133 V C -1.039 174.889 176.094 -0.276 0.000 1.053 133 V CA -0.590 61.618 62.300 -0.154 0.000 0.987 133 V CB 1.257 32.936 31.823 -0.240 0.000 1.006 133 V HN 0.626 nan 8.190 nan 0.000 0.472 134 Y N 2.828 122.962 120.300 -0.276 0.000 2.462 134 Y HA 0.892 5.443 4.550 0.002 0.000 0.346 134 Y C -0.633 175.084 175.900 -0.305 0.000 0.976 134 Y CA -1.479 56.314 58.100 -0.511 0.000 1.044 134 Y CB 1.316 39.259 38.460 -0.863 0.000 1.230 134 Y HN 0.871 nan 8.280 nan 0.000 0.455 135 H N 0.310 119.337 119.070 -0.072 0.000 3.014 135 H HA 0.527 5.084 4.556 0.002 0.000 0.337 135 H C -1.489 173.968 175.328 0.215 0.000 1.320 135 H CA -1.517 54.605 56.048 0.122 0.000 1.128 135 H CB 0.835 30.616 29.762 0.032 0.000 1.862 135 H HN 1.104 nan 8.280 nan 0.000 0.536 136 C N 1.732 121.329 119.300 0.497 0.000 2.605 136 C HA 0.786 5.247 4.460 0.002 0.000 0.404 136 C C 0.693 175.872 174.990 0.315 0.000 1.284 136 C CA 0.621 59.853 59.018 0.357 0.000 2.199 136 C CB -1.003 26.914 27.740 0.294 0.000 2.647 136 C HN 0.965 nan 8.230 nan 0.000 0.604 137 A N 6.579 129.491 122.820 0.154 0.000 3.422 137 A HA 0.524 4.845 4.320 0.002 0.000 0.271 137 A C -2.873 174.712 177.584 0.003 0.000 1.104 137 A CA -0.710 51.406 52.037 0.133 0.000 0.899 137 A CB 0.119 19.234 19.000 0.193 0.000 1.309 137 A HN 0.728 nan 8.150 nan 0.000 0.580 138 P HA 0.263 nan 4.420 nan 0.000 0.276 138 P C 0.007 177.260 177.300 -0.078 0.000 1.235 138 P CA 0.040 63.038 63.100 -0.170 0.000 0.772 138 P CB 0.724 32.170 31.700 -0.422 0.000 0.871 139 E N 2.869 123.044 120.200 -0.041 0.000 2.585 139 E HA 0.171 4.522 4.350 0.002 0.000 0.252 139 E C 1.395 177.990 176.600 -0.007 0.000 0.981 139 E CA 1.767 58.161 56.400 -0.010 0.000 0.943 139 E CB -0.886 28.809 29.700 -0.008 0.000 0.923 139 E HN 0.711 nan 8.360 nan 0.000 0.486 140 G N 3.966 112.779 108.800 0.022 0.000 2.317 140 G HA2 -0.288 3.673 3.960 0.002 0.000 0.227 140 G HA3 -0.288 3.673 3.960 0.002 0.000 0.227 140 G C 0.614 175.570 174.900 0.092 0.000 1.042 140 G CA 0.372 45.497 45.100 0.042 0.000 0.623 140 G HN 0.655 nan 8.290 nan 0.000 0.509 141 M N 0.484 120.144 119.600 0.099 0.000 2.809 141 M HA 0.612 5.093 4.480 0.002 0.000 0.388 141 M C 1.350 177.821 176.300 0.285 0.000 1.248 141 M CA -0.387 55.069 55.300 0.261 0.000 0.885 141 M CB 0.753 33.572 32.600 0.363 0.000 1.386 141 M HN -0.039 nan 8.290 nan 0.000 0.509 142 V N 2.331 122.342 119.914 0.163 0.000 2.220 142 V HA -0.186 3.935 4.120 0.002 0.000 0.250 142 V C -0.065 176.151 176.094 0.203 0.000 1.056 142 V CA 2.537 64.929 62.300 0.153 0.000 1.016 142 V CB -1.869 30.027 31.823 0.122 0.000 0.639 142 V HN 0.431 nan 8.190 nan 0.000 0.446 143 P HA -0.219 nan 4.420 nan 0.000 0.218 143 P C 1.445 178.910 177.300 0.274 0.000 1.148 143 P CA 1.965 65.162 63.100 0.162 0.000 0.822 143 P CB -0.197 31.561 31.700 0.098 0.000 0.784 144 W N 1.243 122.649 121.300 0.178 0.000 2.381 144 W HA -0.129 4.532 4.660 0.001 0.000 0.301 144 W C 2.481 179.109 176.519 0.182 0.000 1.205 144 W CA 1.456 58.923 57.345 0.204 0.000 1.285 144 W CB -1.280 28.366 29.460 0.311 0.000 1.133 144 W HN 0.081 nan 8.180 nan 0.000 0.521 145 H N -1.284 117.799 119.070 0.023 0.000 2.363 145 H HA -0.108 4.448 4.556 0.002 0.000 0.301 145 H C 2.196 177.502 175.328 -0.036 0.000 1.074 145 H CA 1.921 57.891 56.048 -0.130 0.000 1.354 145 H CB -0.381 29.366 29.762 -0.025 0.000 1.397 145 H HN -0.013 nan 8.280 nan 0.000 0.516 146 V N 1.013 121.023 119.914 0.159 0.000 2.358 146 V HA -0.201 3.920 4.120 0.002 0.000 0.246 146 V C 2.644 178.768 176.094 0.050 0.000 1.047 146 V CA 2.179 64.526 62.300 0.078 0.000 1.035 146 V CB -0.673 31.142 31.823 -0.014 0.000 0.658 146 V HN 0.605 nan 8.190 nan 0.000 0.452 147 T N -3.368 111.249 114.554 0.105 0.000 3.160 147 T HA -0.017 4.334 4.350 0.002 0.000 0.257 147 T C 1.411 176.239 174.700 0.212 0.000 1.147 147 T CA 1.053 63.246 62.100 0.155 0.000 1.064 147 T CB -0.070 68.990 68.868 0.320 0.000 0.949 147 T HN 0.315 nan 8.240 nan 0.000 0.526 148 S N 0.388 116.162 115.700 0.122 0.000 2.597 148 S HA 0.498 4.969 4.470 0.002 0.000 0.224 148 S C 1.624 176.310 174.600 0.143 0.000 0.955 148 S CA 0.042 58.320 58.200 0.129 0.000 0.933 148 S CB -0.051 63.032 63.200 -0.195 0.000 0.788 148 S HN 0.924 nan 8.310 nan 0.000 0.488 149 G N 1.675 110.533 108.800 0.096 0.000 2.157 149 G HA2 -0.266 3.695 3.960 0.002 0.000 0.239 149 G HA3 -0.266 3.695 3.960 0.002 0.000 0.239 149 G C 0.233 175.138 174.900 0.009 0.000 0.982 149 G CA 0.100 45.229 45.100 0.048 0.000 0.650 149 G HN 0.494 nan 8.290 nan 0.000 0.527 150 M N 1.685 121.274 119.600 -0.020 0.000 3.596 150 M HA 0.418 4.899 4.480 0.002 0.000 0.219 150 M C 0.318 176.756 176.300 0.230 0.000 1.471 150 M CA 0.296 55.568 55.300 -0.046 0.000 1.644 150 M CB -0.692 31.797 32.600 -0.185 0.000 1.083 150 M HN 0.590 nan 8.290 nan 0.000 0.579 151 N N 0.070 118.920 118.700 0.249 0.000 2.859 151 N HA 0.868 5.609 4.740 0.002 0.000 0.250 151 N C -0.828 174.625 175.510 -0.095 0.000 1.341 151 N CA -0.878 52.256 53.050 0.139 0.000 0.881 151 N CB 1.279 39.796 38.487 0.049 0.000 1.516 151 N HN 0.192 nan 8.380 nan 0.000 0.503 152 G N -0.818 107.604 108.800 -0.631 0.000 2.677 152 G HA2 0.882 4.843 3.960 0.002 0.000 0.283 152 G HA3 0.882 4.843 3.960 0.002 0.000 0.283 152 G C -1.828 172.552 174.900 -0.867 0.000 1.221 152 G CA -0.293 44.385 45.100 -0.703 0.000 0.851 152 G HN 1.079 nan 8.290 nan 0.000 0.504 153 A N -0.960 121.425 122.820 -0.725 0.000 2.606 153 A HA 0.791 5.112 4.320 0.002 0.000 0.293 153 A C -1.700 175.835 177.584 -0.081 0.000 1.082 153 A CA -0.469 51.343 52.037 -0.375 0.000 0.685 153 A CB 1.624 20.404 19.000 -0.366 0.000 1.284 153 A HN 1.477 nan 8.150 nan 0.000 0.408 154 I N 1.339 121.974 120.570 0.109 0.000 2.533 154 I HA 0.637 4.808 4.170 0.002 0.000 0.290 154 I C -0.924 175.268 176.117 0.125 0.000 1.056 154 I CA -0.946 60.441 61.300 0.144 0.000 1.057 154 I CB 1.601 39.768 38.000 0.278 0.000 1.240 154 I HN 0.850 nan 8.210 nan 0.000 0.423 155 M N 8.350 127.972 119.600 0.038 0.000 2.149 155 M HA 0.457 4.938 4.480 0.002 0.000 0.342 155 M C -1.738 174.609 176.300 0.079 0.000 1.068 155 M CA -0.607 54.731 55.300 0.064 0.000 0.991 155 M CB 1.303 33.889 32.600 -0.023 0.000 1.596 155 M HN 0.401 nan 8.290 nan 0.000 0.439 156 V N 7.183 127.208 119.914 0.185 0.000 2.277 156 V HA 0.312 4.433 4.120 0.002 0.000 0.269 156 V C 0.035 176.234 176.094 0.175 0.000 1.036 156 V CA -0.556 61.831 62.300 0.146 0.000 0.821 156 V CB 0.482 32.433 31.823 0.214 0.000 1.052 156 V HN 0.839 nan 8.190 nan 0.000 0.462 157 L N 6.637 127.878 121.223 0.030 0.000 2.436 157 L HA 0.364 4.705 4.340 0.002 0.000 0.265 157 L C -2.127 174.822 176.870 0.132 0.000 1.168 157 L CA -1.564 53.298 54.840 0.037 0.000 0.815 157 L CB 1.080 43.075 42.059 -0.107 0.000 1.109 157 L HN 0.349 nan 8.230 nan 0.000 0.462 158 P HA 0.125 nan 4.420 nan 0.000 0.271 158 P C -0.021 177.373 177.300 0.157 0.000 1.218 158 P CA -0.246 62.922 63.100 0.113 0.000 0.780 158 P CB 0.552 32.278 31.700 0.043 0.000 0.901 159 R N 1.714 122.282 120.500 0.112 0.000 2.200 159 R HA -0.131 4.210 4.340 0.002 0.000 0.234 159 R C 0.534 176.823 176.300 -0.019 0.000 1.127 159 R CA 1.508 57.630 56.100 0.036 0.000 0.989 159 R CB -0.414 29.879 30.300 -0.011 0.000 0.869 159 R HN 0.630 nan 8.270 nan 0.000 0.459 160 D N -0.838 119.562 120.400 0.000 0.000 2.525 160 D HA 0.174 4.815 4.640 0.002 0.000 0.229 160 D C 0.741 177.021 176.300 -0.034 0.000 1.202 160 D CA 0.258 54.242 54.000 -0.026 0.000 0.828 160 D CB 0.057 40.841 40.800 -0.026 0.000 1.008 160 D HN 0.184 nan 8.370 nan 0.000 0.493 161 G N 0.340 109.131 108.800 -0.014 0.000 2.698 161 G HA2 -0.228 3.733 3.960 0.002 0.000 0.233 161 G HA3 -0.228 3.733 3.960 0.002 0.000 0.233 161 G C -0.496 174.317 174.900 -0.144 0.000 1.352 161 G CA -0.319 44.743 45.100 -0.063 0.000 0.879 161 G HN 0.353 nan 8.290 nan 0.000 0.567 162 L N 0.301 121.399 121.223 -0.208 0.000 2.418 162 L HA 0.586 4.927 4.340 0.002 0.000 0.265 162 L C 0.507 177.281 176.870 -0.160 0.000 1.143 162 L CA -0.521 54.149 54.840 -0.284 0.000 0.809 162 L CB 0.979 42.832 42.059 -0.343 0.000 1.124 162 L HN 0.450 nan 8.230 nan 0.000 0.456 163 K N 0.923 121.278 120.400 -0.076 0.000 2.435 163 K HA 0.364 4.685 4.320 0.002 0.000 0.251 163 K C -1.013 175.573 176.600 -0.024 0.000 0.954 163 K CA -0.814 55.440 56.287 -0.055 0.000 0.820 163 K CB 2.061 34.559 32.500 -0.003 0.000 1.292 163 K HN 0.577 nan 8.250 nan 0.000 0.436 164 D N -0.215 120.095 120.400 -0.150 0.000 2.478 164 D HA -0.006 4.635 4.640 0.002 0.000 0.274 164 D C 1.010 177.293 176.300 -0.029 0.000 1.234 164 D CA -0.216 53.657 54.000 -0.210 0.000 1.069 164 D CB 0.320 40.904 40.800 -0.359 0.000 1.113 164 D HN 0.484 nan 8.370 nan 0.000 0.571 165 E N 0.218 120.433 120.200 0.024 0.000 2.267 165 E HA -0.263 4.088 4.350 0.002 0.000 0.197 165 E C 0.732 177.340 176.600 0.014 0.000 0.998 165 E CA 1.255 57.667 56.400 0.021 0.000 0.830 165 E CB -0.321 29.389 29.700 0.017 0.000 0.751 165 E HN 0.552 nan 8.360 nan 0.000 0.491 166 K N -0.374 120.030 120.400 0.006 0.000 2.372 166 K HA 0.239 4.560 4.320 0.002 0.000 0.200 166 K C 0.861 177.457 176.600 -0.007 0.000 1.022 166 K CA 0.367 56.654 56.287 -0.000 0.000 1.125 166 K CB 0.698 33.196 32.500 -0.002 0.000 0.855 166 K HN 0.296 nan 8.250 nan 0.000 0.524 167 G N 0.983 109.778 108.800 -0.009 0.000 2.179 167 G HA2 -0.243 3.717 3.960 0.002 0.000 0.260 167 G HA3 -0.243 3.717 3.960 0.002 0.000 0.260 167 G C -0.072 174.807 174.900 -0.035 0.000 0.977 167 G CA -0.144 44.950 45.100 -0.011 0.000 0.641 167 G HN 0.202 nan 8.290 nan 0.000 0.533 168 Q N 0.852 120.619 119.800 -0.055 0.000 2.314 168 Q HA 0.365 4.706 4.340 0.002 0.000 0.258 168 Q C -2.264 173.667 176.000 -0.115 0.000 0.954 168 Q CA -1.747 54.012 55.803 -0.073 0.000 0.890 168 Q CB 0.875 29.572 28.738 -0.069 0.000 1.210 168 Q HN 0.231 nan 8.270 nan 0.000 0.410 169 P HA 0.025 nan 4.420 nan 0.000 0.265 169 P C -0.648 176.542 177.300 -0.184 0.000 1.187 169 P CA 0.418 63.442 63.100 -0.127 0.000 0.766 169 P CB 0.457 32.101 31.700 -0.093 0.000 0.820 170 L N 2.898 123.982 121.223 -0.231 0.000 2.356 170 L HA 0.450 4.791 4.340 0.002 0.000 0.277 170 L C -0.087 176.709 176.870 -0.123 0.000 0.996 170 L CA -0.258 54.381 54.840 -0.336 0.000 0.822 170 L CB 2.042 43.677 42.059 -0.706 0.000 1.256 170 L HN 0.251 nan 8.230 nan 0.000 0.413 171 T N 1.671 116.246 114.554 0.035 0.000 2.809 171 T HA 0.462 4.813 4.350 0.002 0.000 0.284 171 T C -0.772 174.088 174.700 0.267 0.000 0.992 171 T CA -0.460 61.663 62.100 0.038 0.000 0.957 171 T CB 0.775 69.613 68.868 -0.049 0.000 0.942 171 T HN 0.309 nan 8.240 nan 0.000 0.439 172 Y N 0.617 121.068 120.300 0.251 0.000 2.320 172 Y HA 0.583 5.133 4.550 0.001 0.000 0.324 172 Y C 0.572 176.477 175.900 0.008 0.000 1.190 172 Y CA -1.177 56.973 58.100 0.084 0.000 1.215 172 Y CB 0.625 39.097 38.460 0.020 0.000 1.221 172 Y HN 0.419 nan 8.280 nan 0.000 0.486 173 D N 1.096 121.578 120.400 0.136 0.000 2.277 173 D HA 0.086 4.727 4.640 0.002 0.000 0.209 173 D C -0.223 176.134 176.300 0.094 0.000 0.970 173 D CA 0.889 54.931 54.000 0.071 0.000 0.874 173 D CB 0.423 41.252 40.800 0.047 0.000 0.982 173 D HN 0.560 nan 8.370 nan 0.000 0.504 174 K N 0.248 120.712 120.400 0.108 0.000 2.469 174 K HA 0.573 4.894 4.320 0.002 0.000 0.254 174 K C -1.170 175.360 176.600 -0.116 0.000 0.939 174 K CA -0.591 55.676 56.287 -0.033 0.000 0.812 174 K CB 3.262 35.697 32.500 -0.108 0.000 1.301 174 K HN -0.134 nan 8.250 nan 0.000 0.433 175 I N 2.327 122.735 120.570 -0.271 0.000 2.533 175 I HA 0.429 4.600 4.170 0.002 0.000 0.290 175 I C -1.792 174.130 176.117 -0.325 0.000 1.056 175 I CA -0.728 60.389 61.300 -0.306 0.000 1.057 175 I CB 1.053 38.877 38.000 -0.292 0.000 1.240 175 I HN 0.573 nan 8.210 nan 0.000 0.423 176 Y N 6.416 126.721 120.300 0.007 0.000 2.499 176 Y HA 0.424 4.975 4.550 0.001 0.000 0.347 176 Y C -1.055 174.861 175.900 0.027 0.000 0.987 176 Y CA -0.635 57.456 58.100 -0.014 0.000 1.044 176 Y CB 1.753 40.167 38.460 -0.076 0.000 1.245 176 Y HN 0.416 nan 8.280 nan 0.000 0.461 177 Y N 2.637 122.957 120.300 0.032 0.000 2.328 177 Y HA 0.677 5.228 4.550 0.001 0.000 0.333 177 Y C -1.473 174.337 175.900 -0.149 0.000 0.958 177 Y CA -1.868 56.202 58.100 -0.050 0.000 1.167 177 Y CB 0.858 39.299 38.460 -0.033 0.000 1.151 177 Y HN 0.343 nan 8.280 nan 0.000 0.470 178 V N 6.310 125.947 119.914 -0.461 0.000 2.334 178 V HA 0.577 4.698 4.120 0.002 0.000 0.281 178 V C 0.411 175.948 176.094 -0.929 0.000 1.016 178 V CA -0.556 61.292 62.300 -0.753 0.000 0.832 178 V CB 1.243 32.624 31.823 -0.737 0.000 0.999 178 V HN 0.987 nan 8.190 nan 0.000 0.439 179 G N 3.259 111.510 108.800 -0.916 0.000 2.335 179 G HA2 0.541 4.502 3.960 0.002 0.000 0.314 179 G HA3 0.541 4.502 3.960 0.002 0.000 0.314 179 G C -0.554 174.149 174.900 -0.328 0.000 1.129 179 G CA -0.318 44.435 45.100 -0.579 0.000 0.912 179 G HN 0.698 nan 8.290 nan 0.000 0.443 180 E N 1.220 121.317 120.200 -0.173 0.000 2.216 180 E HA 0.408 4.759 4.350 0.002 0.000 0.279 180 E C -0.632 175.938 176.600 -0.050 0.000 0.997 180 E CA -0.606 55.832 56.400 0.064 0.000 0.817 180 E CB 1.147 31.035 29.700 0.313 0.000 1.096 180 E HN 0.371 nan 8.360 nan 0.000 0.393 181 Q N 3.559 123.271 119.800 -0.147 0.000 2.321 181 Q HA 0.194 4.535 4.340 0.002 0.000 0.270 181 Q C -1.813 173.884 176.000 -0.505 0.000 1.032 181 Q CA -0.826 54.748 55.803 -0.383 0.000 0.784 181 Q CB 1.306 29.680 28.738 -0.607 0.000 1.264 181 Q HN 0.530 nan 8.270 nan 0.000 0.448 182 D N 3.472 123.622 120.400 -0.417 0.000 2.274 182 D HA 0.292 4.933 4.640 0.002 0.000 0.239 182 D C -0.836 175.171 176.300 -0.487 0.000 1.104 182 D CA -0.192 53.582 54.000 -0.376 0.000 0.840 182 D CB 0.473 41.164 40.800 -0.182 0.000 1.100 182 D HN 0.224 nan 8.370 nan 0.000 0.477 183 F N 1.142 120.920 119.950 -0.287 0.000 2.492 183 F HA 0.348 4.876 4.527 0.002 0.000 0.327 183 F C -0.374 175.170 175.800 -0.426 0.000 1.079 183 F CA -1.051 56.829 58.000 -0.200 0.000 0.967 183 F CB 1.507 40.440 39.000 -0.112 0.000 1.169 183 F HN 0.210 nan 8.300 nan 0.000 0.472 184 Y N 1.754 122.246 120.300 0.320 0.000 2.787 184 Y HA 0.452 5.003 4.550 0.002 0.000 0.352 184 Y C -0.538 175.494 175.900 0.219 0.000 1.027 184 Y CA -0.985 57.252 58.100 0.228 0.000 1.219 184 Y CB 0.831 39.393 38.460 0.170 0.000 1.110 184 Y HN 0.152 nan 8.280 nan 0.000 0.614 185 V N 4.309 124.395 119.914 0.287 0.000 2.455 185 V HA 0.228 4.349 4.120 0.002 0.000 0.273 185 V C -2.050 174.262 176.094 0.364 0.000 1.045 185 V CA -2.038 60.411 62.300 0.248 0.000 0.976 185 V CB 0.713 32.541 31.823 0.008 0.000 0.993 185 V HN 0.413 nan 8.190 nan 0.000 0.475 186 P HA 0.231 nan 4.420 nan 0.000 0.268 186 P C -0.443 177.029 177.300 0.286 0.000 1.205 186 P CA 0.008 63.283 63.100 0.291 0.000 0.771 186 P CB 0.593 32.480 31.700 0.312 0.000 0.858 187 K N 1.448 121.949 120.400 0.168 0.000 2.400 187 K HA 0.370 4.691 4.320 0.002 0.000 0.246 187 K C -0.265 176.348 176.600 0.022 0.000 0.995 187 K CA -0.828 55.491 56.287 0.053 0.000 0.840 187 K CB 1.309 33.778 32.500 -0.053 0.000 1.293 187 K HN 0.455 nan 8.250 nan 0.000 0.445 188 D N -0.559 119.826 120.400 -0.024 0.000 2.496 188 D HA 0.029 4.670 4.640 0.002 0.000 0.283 188 D C 0.943 177.225 176.300 -0.031 0.000 1.214 188 D CA -0.359 53.629 54.000 -0.020 0.000 1.089 188 D CB 0.042 40.824 40.800 -0.030 0.000 1.141 188 D HN 0.238 nan 8.370 nan 0.000 0.580 189 E N -1.326 118.858 120.200 -0.027 0.000 2.051 189 E HA -0.115 4.236 4.350 0.002 0.000 0.192 189 E C 2.110 178.686 176.600 -0.040 0.000 0.991 189 E CA 1.630 58.014 56.400 -0.028 0.000 0.799 189 E CB -1.020 28.667 29.700 -0.022 0.000 0.748 189 E HN 0.559 nan 8.360 nan 0.000 0.449 190 A N -0.981 121.810 122.820 -0.048 0.000 2.019 190 A HA 0.232 4.553 4.320 0.002 0.000 0.219 190 A C 2.129 179.663 177.584 -0.084 0.000 1.164 190 A CA 1.683 53.685 52.037 -0.057 0.000 0.644 190 A CB -0.374 18.593 19.000 -0.054 0.000 0.805 190 A HN 0.932 nan 8.150 nan 0.000 0.449 191 G N -1.562 107.171 108.800 -0.112 0.000 2.148 191 G HA2 -0.150 3.811 3.960 0.002 0.000 0.157 191 G HA3 -0.150 3.811 3.960 0.002 0.000 0.157 191 G C -0.389 174.330 174.900 -0.301 0.000 1.012 191 G CA -0.109 44.883 45.100 -0.181 0.000 0.677 191 G HN 0.416 nan 8.290 nan 0.000 0.506 192 N N 0.589 119.160 118.700 -0.216 0.000 2.472 192 N HA 0.419 5.160 4.740 0.002 0.000 0.277 192 N C -0.207 175.191 175.510 -0.187 0.000 1.081 192 N CA -0.208 52.713 53.050 -0.216 0.000 0.973 192 N CB 0.717 39.146 38.487 -0.097 0.000 1.105 192 N HN 0.149 nan 8.380 nan 0.000 0.470 193 Y N 1.259 121.568 120.300 0.016 0.000 2.597 193 Y HA -0.011 4.540 4.550 0.001 0.000 0.336 193 Y C 1.112 177.002 175.900 -0.017 0.000 1.216 193 Y CA 0.397 58.513 58.100 0.028 0.000 1.463 193 Y CB 0.383 38.871 38.460 0.046 0.000 1.303 193 Y HN 0.248 nan 8.280 nan 0.000 0.576 194 K N 2.540 123.035 120.400 0.158 0.000 2.118 194 K HA 0.398 4.719 4.320 0.002 0.000 0.264 194 K C -0.679 175.815 176.600 -0.176 0.000 1.000 194 K CA -0.639 55.600 56.287 -0.080 0.000 0.929 194 K CB 0.783 33.191 32.500 -0.152 0.000 1.021 194 K HN 0.482 nan 8.250 nan 0.000 0.463 195 K N 1.730 121.898 120.400 -0.386 0.000 2.316 195 K HA 0.419 4.740 4.320 0.002 0.000 0.251 195 K C -1.307 174.999 176.600 -0.490 0.000 0.934 195 K CA -0.785 55.353 56.287 -0.249 0.000 0.802 195 K CB 1.465 33.906 32.500 -0.098 0.000 1.171 195 K HN 0.371 nan 8.250 nan 0.000 0.426 196 Y N -0.245 120.156 120.300 0.167 0.000 2.576 196 Y HA 0.243 4.794 4.550 0.001 0.000 0.346 196 Y C 1.372 177.387 175.900 0.192 0.000 1.018 196 Y CA -0.638 57.542 58.100 0.133 0.000 1.050 196 Y CB 1.500 40.003 38.460 0.072 0.000 1.280 196 Y HN 0.799 nan 8.280 nan 0.000 0.474 197 E N 0.075 120.409 120.200 0.224 0.000 2.086 197 E HA 0.122 4.473 4.350 0.002 0.000 0.190 197 E C 0.681 177.330 176.600 0.083 0.000 0.975 197 E CA 1.610 58.107 56.400 0.162 0.000 0.813 197 E CB -0.205 29.553 29.700 0.097 0.000 0.768 197 E HN 0.600 nan 8.360 nan 0.000 0.457 198 T N -4.834 109.646 114.554 -0.123 0.000 2.901 198 T HA 0.511 4.862 4.350 0.002 0.000 0.293 198 T C -2.371 172.016 174.700 -0.522 0.000 1.084 198 T CA -1.124 60.800 62.100 -0.294 0.000 1.008 198 T CB 2.082 70.906 68.868 -0.073 0.000 1.170 198 T HN -0.145 nan 8.240 nan 0.000 0.509 199 P HA 0.019 nan 4.420 nan 0.000 0.214 199 P C 1.884 179.290 177.300 0.176 0.000 1.163 199 P CA 1.579 64.638 63.100 -0.068 0.000 0.883 199 P CB -0.453 31.259 31.700 0.021 0.000 0.788 200 G N -0.068 108.814 108.800 0.136 0.000 2.469 200 G HA2 -0.320 3.641 3.960 0.002 0.000 0.220 200 G HA3 -0.320 3.641 3.960 0.002 0.000 0.220 200 G C 1.600 176.481 174.900 -0.030 0.000 1.136 200 G CA 0.803 45.948 45.100 0.075 0.000 0.759 200 G HN 0.315 nan 8.290 nan 0.000 0.562 201 E N 0.376 120.547 120.200 -0.049 0.000 2.153 201 E HA -0.040 4.311 4.350 0.002 0.000 0.194 201 E C 2.637 179.099 176.600 -0.231 0.000 0.988 201 E CA 0.874 57.254 56.400 -0.035 0.000 0.811 201 E CB -0.178 29.573 29.700 0.086 0.000 0.746 201 E HN 0.399 nan 8.360 nan 0.000 0.466 202 A N -0.084 122.438 122.820 -0.496 0.000 2.123 202 A HA -0.106 4.215 4.320 0.002 0.000 0.214 202 A C 1.768 179.037 177.584 -0.524 0.000 1.152 202 A CA 0.493 51.926 52.037 -1.007 0.000 0.728 202 A CB -0.569 17.929 19.000 -0.836 0.000 0.814 202 A HN 0.481 nan 8.150 nan 0.000 0.464 203 Y N 1.679 121.629 120.300 -0.583 0.000 2.040 203 Y HA -0.305 4.246 4.550 0.002 0.000 0.275 203 Y C 2.277 177.836 175.900 -0.568 0.000 1.171 203 Y CA 2.383 59.953 58.100 -0.883 0.000 1.123 203 Y CB -0.192 37.686 38.460 -0.971 0.000 0.963 203 Y HN 0.413 nan 8.280 nan 0.000 0.493 204 E N -0.116 119.770 120.200 -0.525 0.000 2.085 204 E HA -0.217 4.134 4.350 0.002 0.000 0.194 204 E C 1.878 178.265 176.600 -0.354 0.000 0.994 204 E CA 1.596 57.724 56.400 -0.454 0.000 0.801 204 E CB -0.516 29.058 29.700 -0.211 0.000 0.743 204 E HN 0.627 nan 8.360 nan 0.000 0.453 205 D N 0.535 120.786 120.400 -0.249 0.000 2.183 205 D HA -0.021 4.619 4.640 0.002 0.000 0.203 205 D C 1.850 178.074 176.300 -0.126 0.000 0.969 205 D CA 1.060 54.992 54.000 -0.112 0.000 0.842 205 D CB -0.017 40.812 40.800 0.048 0.000 0.957 205 D HN 0.129 nan 8.370 nan 0.000 0.484 206 A N 0.850 123.527 122.820 -0.238 0.000 1.873 206 A HA -0.126 4.194 4.320 0.002 0.000 0.215 206 A C 2.548 180.018 177.584 -0.190 0.000 1.186 206 A CA 1.067 53.016 52.037 -0.147 0.000 0.616 206 A CB -0.792 18.103 19.000 -0.176 0.000 0.823 206 A HN 0.113 nan 8.150 nan 0.000 0.442 207 V N 0.437 120.106 119.914 -0.407 0.000 2.287 207 V HA -0.279 3.842 4.120 0.002 0.000 0.248 207 V C 3.203 179.174 176.094 -0.205 0.000 1.053 207 V CA 2.873 64.965 62.300 -0.347 0.000 1.027 207 V CB -1.284 30.233 31.823 -0.511 0.000 0.646 207 V HN 0.764 nan 8.190 nan 0.000 0.447 208 K N 0.091 120.384 120.400 -0.179 0.000 2.026 208 K HA -0.105 4.216 4.320 0.002 0.000 0.208 208 K C 2.253 178.825 176.600 -0.047 0.000 1.048 208 K CA 1.976 58.203 56.287 -0.099 0.000 0.929 208 K CB -1.303 31.152 32.500 -0.076 0.000 0.713 208 K HN 0.614 nan 8.250 nan 0.000 0.439 209 A N 0.629 123.444 122.820 -0.009 0.000 1.933 209 A HA -0.048 4.273 4.320 0.002 0.000 0.218 209 A C 2.537 180.143 177.584 0.037 0.000 1.175 209 A CA 1.880 53.964 52.037 0.079 0.000 0.628 209 A CB -0.367 18.737 19.000 0.173 0.000 0.814 209 A HN 0.563 nan 8.150 nan 0.000 0.444 210 M N -1.030 118.504 119.600 -0.110 0.000 2.117 210 M HA -0.143 4.338 4.480 0.002 0.000 0.262 210 M C 2.211 178.344 176.300 -0.279 0.000 1.065 210 M CA 1.420 56.482 55.300 -0.397 0.000 1.114 210 M CB -0.349 32.053 32.600 -0.330 0.000 1.361 210 M HN 0.354 nan 8.290 nan 0.000 0.408 211 R N -0.062 120.350 120.500 -0.146 0.000 2.241 211 R HA -0.103 4.238 4.340 0.002 0.000 0.224 211 R C 2.118 178.389 176.300 -0.049 0.000 1.101 211 R CA 1.703 57.747 56.100 -0.093 0.000 0.995 211 R CB -0.751 29.505 30.300 -0.072 0.000 0.870 211 R HN 0.538 nan 8.270 nan 0.000 0.463 212 T N -1.673 112.870 114.554 -0.018 0.000 2.995 212 T HA -0.033 4.317 4.350 0.002 0.000 0.269 212 T C 1.062 175.794 174.700 0.052 0.000 1.091 212 T CA 0.411 62.530 62.100 0.032 0.000 1.128 212 T CB 0.034 68.948 68.868 0.077 0.000 0.891 212 T HN 0.119 nan 8.240 nan 0.000 0.492 213 L N 0.390 121.637 121.223 0.041 0.000 4.884 213 L HA -0.128 4.213 4.340 0.002 0.000 0.430 213 L C 0.097 177.101 176.870 0.223 0.000 1.087 213 L CA 1.177 56.069 54.840 0.087 0.000 1.033 213 L CB -2.773 39.312 42.059 0.043 0.000 2.030 213 L HN 0.491 nan 8.230 nan 0.000 0.762 214 T N 0.417 115.135 114.554 0.274 0.000 2.842 214 T HA 0.564 4.915 4.350 0.002 0.000 0.308 214 T C -2.254 172.581 174.700 0.224 0.000 1.041 214 T CA -1.178 61.049 62.100 0.211 0.000 0.964 214 T CB 1.905 70.841 68.868 0.114 0.000 0.972 214 T HN -0.143 nan 8.240 nan 0.000 0.460 215 P HA 0.153 nan 4.420 nan 0.000 0.272 215 P C 1.121 178.325 177.300 -0.160 0.000 1.223 215 P CA -0.323 62.516 63.100 -0.436 0.000 0.784 215 P CB 0.590 32.009 31.700 -0.468 0.000 0.923 216 T N -2.008 112.481 114.554 -0.109 0.000 3.044 216 T HA 0.077 4.428 4.350 0.002 0.000 0.255 216 T C 0.225 174.735 174.700 -0.316 0.000 1.073 216 T CA 0.732 62.806 62.100 -0.043 0.000 1.125 216 T CB -0.419 68.572 68.868 0.205 0.000 0.908 216 T HN 0.409 nan 8.240 nan 0.000 0.480 217 H N -0.546 118.472 119.070 -0.087 0.000 2.806 217 H HA 0.703 5.260 4.556 0.002 0.000 0.367 217 H C -1.217 174.050 175.328 -0.103 0.000 1.136 217 H CA -0.973 55.041 56.048 -0.055 0.000 1.178 217 H CB 1.821 31.601 29.762 0.030 0.000 1.718 217 H HN 0.135 nan 8.280 nan 0.000 0.540 218 I N 3.221 123.773 120.570 -0.031 0.000 2.497 218 I HA 0.371 4.542 4.170 0.002 0.000 0.284 218 I C -0.823 175.197 176.117 -0.162 0.000 1.060 218 I CA -0.931 60.289 61.300 -0.133 0.000 1.071 218 I CB 1.379 39.279 38.000 -0.168 0.000 1.216 218 I HN 0.355 nan 8.210 nan 0.000 0.442 219 V N 2.160 121.996 119.914 -0.129 0.000 3.040 219 V HA 0.639 4.760 4.120 0.002 0.000 0.312 219 V C -1.099 174.994 176.094 -0.001 0.000 1.115 219 V CA -0.733 61.490 62.300 -0.128 0.000 0.998 219 V CB 2.522 34.352 31.823 0.012 0.000 1.042 219 V HN 0.319 nan 8.190 nan 0.000 0.433 220 F N 1.957 121.830 119.950 -0.129 0.000 2.404 220 F HA 0.559 5.087 4.527 0.001 0.000 0.339 220 F C 1.340 177.035 175.800 -0.174 0.000 1.105 220 F CA -0.551 57.345 58.000 -0.173 0.000 1.087 220 F CB 0.505 39.413 39.000 -0.154 0.000 1.143 220 F HN 0.973 nan 8.300 nan 0.000 0.491 221 N N 1.560 120.237 118.700 -0.038 0.000 2.725 221 N HA -0.245 4.496 4.740 0.002 0.000 0.249 221 N C 1.031 176.511 175.510 -0.051 0.000 1.103 221 N CA 0.681 53.668 53.050 -0.106 0.000 0.707 221 N CB -0.692 37.711 38.487 -0.139 0.000 1.043 221 N HN 1.141 nan 8.380 nan 0.000 0.553 222 G N -2.063 106.739 108.800 0.003 0.000 2.199 222 G HA2 -0.038 3.923 3.960 0.002 0.000 0.254 222 G HA3 -0.038 3.923 3.960 0.002 0.000 0.254 222 G C -0.013 174.926 174.900 0.066 0.000 0.982 222 G CA 0.773 45.914 45.100 0.068 0.000 0.632 222 G HN 1.380 nan 8.290 nan 0.000 0.529 223 A N -1.344 121.487 122.820 0.017 0.000 2.608 223 A HA 0.753 5.074 4.320 0.002 0.000 0.292 223 A C -0.288 177.275 177.584 -0.035 0.000 1.066 223 A CA 0.113 52.139 52.037 -0.019 0.000 0.676 223 A CB 1.076 20.037 19.000 -0.064 0.000 1.277 223 A HN 1.430 nan 8.150 nan 0.000 0.413 224 V N 1.499 121.391 119.914 -0.037 0.000 2.599 224 V HA 0.413 4.534 4.120 0.002 0.000 0.300 224 V C 1.655 177.709 176.094 -0.067 0.000 1.034 224 V CA 1.885 64.151 62.300 -0.057 0.000 1.115 224 V CB 0.418 32.228 31.823 -0.022 0.000 0.934 224 V HN 2.447 nan 8.190 nan 0.000 0.485 225 G N 4.073 112.816 108.800 -0.096 0.000 2.155 225 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 225 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 225 G C 0.992 175.853 174.900 -0.065 0.000 0.983 225 G CA 0.536 45.584 45.100 -0.087 0.000 0.676 225 G HN 1.382 nan 8.290 nan 0.000 0.528 226 A N -0.670 122.106 122.820 -0.072 0.000 2.019 226 A HA 0.311 4.632 4.320 0.002 0.000 0.219 226 A C 1.824 179.354 177.584 -0.089 0.000 1.164 226 A CA 1.581 53.557 52.037 -0.101 0.000 0.644 226 A CB -0.100 18.841 19.000 -0.098 0.000 0.805 226 A HN 0.947 nan 8.150 nan 0.000 0.449 227 L N 0.914 122.103 121.223 -0.056 0.000 3.108 227 L HA 0.215 4.556 4.340 0.002 0.000 0.251 227 L C 0.296 177.127 176.870 -0.066 0.000 1.315 227 L CA -0.102 54.700 54.840 -0.063 0.000 1.048 227 L CB -0.026 41.979 42.059 -0.090 0.000 1.432 227 L HN 0.434 nan 8.230 nan 0.000 0.543 228 T N -4.453 110.079 114.554 -0.035 0.000 2.858 228 T HA 0.805 5.156 4.350 0.002 0.000 0.285 228 T C 0.731 175.483 174.700 0.085 0.000 1.052 228 T CA -0.001 62.063 62.100 -0.061 0.000 1.009 228 T CB 2.348 71.076 68.868 -0.234 0.000 1.241 228 T HN 0.279 nan 8.240 nan 0.000 0.542 229 G N 0.610 109.499 108.800 0.149 0.000 2.611 229 G HA2 -0.326 3.635 3.960 0.002 0.000 0.301 229 G HA3 -0.326 3.635 3.960 0.002 0.000 0.301 229 G C 0.909 175.822 174.900 0.022 0.000 1.233 229 G CA 1.428 46.587 45.100 0.097 0.000 0.993 229 G HN 1.635 nan 8.290 nan 0.000 0.553 230 D N -0.779 119.574 120.400 -0.079 0.000 2.351 230 D HA 0.025 4.666 4.640 0.002 0.000 0.216 230 D C 1.748 177.841 176.300 -0.345 0.000 0.968 230 D CA 1.907 55.776 54.000 -0.218 0.000 0.899 230 D CB -0.442 40.171 40.800 -0.311 0.000 0.907 230 D HN 0.703 nan 8.370 nan 0.000 0.514 231 H N -0.994 118.084 119.070 0.014 0.000 2.542 231 H HA 0.564 5.121 4.556 0.002 0.000 0.283 231 H C 1.114 176.398 175.328 -0.072 0.000 1.059 231 H CA 0.259 56.298 56.048 -0.015 0.000 1.162 231 H CB 0.097 29.841 29.762 -0.029 0.000 1.539 231 H HN 0.530 nan 8.280 nan 0.000 0.543 232 A N 1.556 124.387 122.820 0.018 0.000 2.445 232 A HA 0.267 4.588 4.320 0.002 0.000 0.242 232 A C 0.568 178.037 177.584 -0.192 0.000 1.075 232 A CA -0.374 51.639 52.037 -0.040 0.000 0.777 232 A CB 0.205 19.253 19.000 0.080 0.000 1.013 232 A HN 0.331 nan 8.150 nan 0.000 0.493 233 L N 1.733 122.659 121.223 -0.496 0.000 2.426 233 L HA 0.323 4.664 4.340 0.002 0.000 0.271 233 L C 0.988 177.620 176.870 -0.397 0.000 1.169 233 L CA -0.160 54.184 54.840 -0.828 0.000 0.836 233 L CB 0.556 41.498 42.059 -1.863 0.000 1.112 233 L HN 0.897 nan 8.230 nan 0.000 0.465 234 T N 0.076 114.582 114.554 -0.081 0.000 2.918 234 T HA 0.890 5.241 4.350 0.002 0.000 0.286 234 T C -0.353 174.479 174.700 0.221 0.000 1.026 234 T CA -0.612 61.549 62.100 0.103 0.000 1.031 234 T CB 2.416 71.356 68.868 0.120 0.000 1.046 234 T HN 0.830 nan 8.240 nan 0.000 0.479 235 A N 0.512 123.380 122.820 0.080 0.000 2.540 235 A HA 0.943 5.264 4.320 0.002 0.000 0.291 235 A C -1.323 176.227 177.584 -0.056 0.000 1.083 235 A CA -0.714 51.332 52.037 0.015 0.000 0.650 235 A CB 0.780 19.677 19.000 -0.171 0.000 1.292 235 A HN 1.771 nan 8.150 nan 0.000 0.435 236 A N -0.442 122.369 122.820 -0.016 0.000 2.498 236 A HA 0.705 5.026 4.320 0.002 0.000 0.298 236 A C -0.540 177.083 177.584 0.065 0.000 1.075 236 A CA -0.476 51.574 52.037 0.022 0.000 0.714 236 A CB 1.031 20.059 19.000 0.047 0.000 1.299 236 A HN 1.724 nan 8.150 nan 0.000 0.407 237 V N 1.505 121.472 119.914 0.087 0.000 2.557 237 V HA 0.379 4.500 4.120 0.002 0.000 0.301 237 V C 1.584 177.725 176.094 0.078 0.000 1.026 237 V CA 2.188 64.556 62.300 0.113 0.000 1.137 237 V CB 0.178 32.058 31.823 0.096 0.000 0.917 237 V HN 2.171 nan 8.190 nan 0.000 0.484 238 G N 3.623 112.463 108.800 0.066 0.000 2.232 238 G HA2 -0.180 3.781 3.960 0.002 0.000 0.226 238 G HA3 -0.180 3.781 3.960 0.002 0.000 0.226 238 G C 0.070 174.994 174.900 0.040 0.000 0.996 238 G CA 0.010 45.131 45.100 0.034 0.000 0.626 238 G HN 0.648 nan 8.290 nan 0.000 0.509 239 E N 0.787 121.035 120.200 0.079 0.000 2.338 239 E HA 0.491 4.842 4.350 0.002 0.000 0.272 239 E C 0.130 176.753 176.600 0.040 0.000 1.029 239 E CA -0.408 56.040 56.400 0.081 0.000 0.872 239 E CB 0.566 30.337 29.700 0.118 0.000 1.015 239 E HN 0.278 nan 8.360 nan 0.000 0.417 240 R N 1.511 121.995 120.500 -0.027 0.000 2.202 240 R HA 0.296 4.637 4.340 0.002 0.000 0.334 240 R C -0.868 175.274 176.300 -0.264 0.000 1.036 240 R CA -0.318 55.642 56.100 -0.233 0.000 0.878 240 R CB 0.959 31.179 30.300 -0.134 0.000 1.067 240 R HN 0.175 nan 8.270 nan 0.000 0.457 241 V N 4.513 124.222 119.914 -0.341 0.000 2.555 241 V HA 0.403 4.524 4.120 0.002 0.000 0.302 241 V C -0.865 175.062 176.094 -0.278 0.000 1.038 241 V CA -0.988 61.229 62.300 -0.138 0.000 0.887 241 V CB 1.845 33.802 31.823 0.224 0.000 0.991 241 V HN 0.499 nan 8.190 nan 0.000 0.434 242 L N 5.927 127.023 121.223 -0.211 0.000 2.296 242 L HA 0.712 5.052 4.340 0.002 0.000 0.286 242 L C -0.596 176.262 176.870 -0.020 0.000 1.023 242 L CA 0.036 54.781 54.840 -0.157 0.000 0.812 242 L CB 1.723 43.532 42.059 -0.416 0.000 1.223 242 L HN 0.461 nan 8.230 nan 0.000 0.421 243 V N 6.114 126.088 119.914 0.100 0.000 2.334 243 V HA 0.396 4.517 4.120 0.002 0.000 0.281 243 V C -0.201 176.020 176.094 0.212 0.000 1.016 243 V CA -0.743 61.651 62.300 0.157 0.000 0.832 243 V CB 1.496 33.391 31.823 0.120 0.000 0.999 243 V HN 0.519 nan 8.190 nan 0.000 0.439 244 V N 4.749 124.783 119.914 0.200 0.000 2.461 244 V HA 0.365 4.486 4.120 0.002 0.000 0.275 244 V C -0.207 176.102 176.094 0.358 0.000 1.047 244 V CA -0.324 62.127 62.300 0.253 0.000 0.955 244 V CB 0.923 32.843 31.823 0.161 0.000 0.988 244 V HN 0.940 nan 8.190 nan 0.000 0.471 245 H N 2.964 122.195 119.070 0.268 0.000 2.589 245 H HA 0.688 5.245 4.556 0.002 0.000 0.351 245 H C -0.231 175.216 175.328 0.199 0.000 1.074 245 H CA -0.238 55.941 56.048 0.219 0.000 1.203 245 H CB 1.582 31.508 29.762 0.273 0.000 1.558 245 H HN 0.794 nan 8.280 nan 0.000 0.522 246 S N 4.520 120.425 115.700 0.342 0.000 2.570 246 S HA 0.457 4.928 4.470 0.002 0.000 0.286 246 S C -1.171 173.557 174.600 0.214 0.000 1.099 246 S CA -0.995 57.367 58.200 0.270 0.000 0.913 246 S CB 2.481 65.818 63.200 0.227 0.000 1.085 246 S HN 0.615 nan 8.310 nan 0.000 0.480 247 Q N 0.466 120.355 119.800 0.148 0.000 2.406 247 Q HA 0.497 4.837 4.340 0.002 0.000 0.244 247 Q C -0.089 175.943 176.000 0.053 0.000 0.884 247 Q CA -0.329 55.529 55.803 0.093 0.000 0.813 247 Q CB 1.673 30.479 28.738 0.113 0.000 1.368 247 Q HN 0.987 nan 8.270 nan 0.000 0.439 248 A N 3.080 125.903 122.820 0.005 0.000 2.208 248 A HA 0.005 4.326 4.320 0.002 0.000 0.209 248 A C 1.120 178.677 177.584 -0.043 0.000 1.161 248 A CA 1.425 53.444 52.037 -0.031 0.000 0.782 248 A CB 0.124 19.072 19.000 -0.087 0.000 0.816 248 A HN 0.641 nan 8.150 nan 0.000 0.477 249 N N -1.872 116.824 118.700 -0.006 0.000 2.149 249 N HA 0.130 4.871 4.740 0.002 0.000 0.229 249 N C 0.212 175.747 175.510 0.042 0.000 1.284 249 N CA -0.037 53.019 53.050 0.010 0.000 0.864 249 N CB 0.535 39.035 38.487 0.022 0.000 1.169 249 N HN 0.318 nan 8.380 nan 0.000 0.478 250 R N 0.187 120.715 120.500 0.047 0.000 2.771 250 R HA 0.314 4.655 4.340 0.002 0.000 0.274 250 R C -1.385 174.939 176.300 0.040 0.000 0.987 250 R CA -0.640 55.491 56.100 0.051 0.000 0.908 250 R CB 0.997 31.335 30.300 0.064 0.000 1.213 250 R HN 0.028 nan 8.270 nan 0.000 0.468 251 D N 0.883 121.302 120.400 0.031 0.000 2.382 251 D HA 0.156 4.797 4.640 0.002 0.000 0.240 251 D C -0.279 176.020 176.300 -0.001 0.000 1.146 251 D CA 0.651 54.661 54.000 0.018 0.000 0.897 251 D CB 1.604 42.411 40.800 0.012 0.000 1.197 251 D HN 0.418 nan 8.370 nan 0.000 0.432 252 T N -0.477 114.060 114.554 -0.029 0.000 2.868 252 T HA 0.539 4.890 4.350 0.002 0.000 0.306 252 T C -1.463 173.145 174.700 -0.154 0.000 1.224 252 T CA -1.000 61.053 62.100 -0.078 0.000 1.012 252 T CB 0.981 69.811 68.868 -0.062 0.000 1.221 252 T HN 0.491 nan 8.240 nan 0.000 0.499 253 R N 2.379 122.752 120.500 -0.211 0.000 2.585 253 R HA 0.407 4.748 4.340 0.002 0.000 0.278 253 R C -3.137 172.885 176.300 -0.463 0.000 1.663 253 R CA -1.838 54.086 56.100 -0.293 0.000 1.592 253 R CB 0.591 30.794 30.300 -0.163 0.000 1.200 253 R HN 0.318 nan 8.270 nan 0.000 0.611 254 P HA -0.039 nan 4.420 nan 0.000 0.266 254 P C -1.013 175.647 177.300 -1.067 0.000 1.195 254 P CA 0.345 62.875 63.100 -0.949 0.000 0.768 254 P CB 0.370 31.480 31.700 -0.983 0.000 0.838 255 H N 1.804 120.443 119.070 -0.719 0.000 3.026 255 H HA 0.503 5.060 4.556 0.001 0.000 0.352 255 H C -1.851 173.428 175.328 -0.083 0.000 1.090 255 H CA -0.874 54.945 56.048 -0.381 0.000 1.268 255 H CB 0.704 30.429 29.762 -0.062 0.000 1.816 255 H HN 0.173 nan 8.280 nan 0.000 0.518 256 L N 6.796 127.774 121.223 -0.409 0.000 2.264 256 L HA 0.421 4.762 4.340 0.002 0.000 0.287 256 L C -0.904 175.772 176.870 -0.325 0.000 1.039 256 L CA -0.233 54.553 54.840 -0.090 0.000 0.829 256 L CB 0.002 42.017 42.059 -0.073 0.000 1.211 256 L HN 0.654 nan 8.230 nan 0.000 0.427 257 I N 6.464 127.081 120.570 0.078 0.000 2.581 257 I HA 0.260 4.431 4.170 0.002 0.000 0.285 257 I C 1.378 177.639 176.117 0.240 0.000 1.129 257 I CA 0.929 62.375 61.300 0.244 0.000 1.397 257 I CB 0.063 38.278 38.000 0.358 0.000 1.399 257 I HN 0.915 nan 8.210 nan 0.000 0.537 258 G N 4.089 112.978 108.800 0.147 0.000 2.195 258 G HA2 -0.142 3.819 3.960 0.002 0.000 0.224 258 G HA3 -0.142 3.819 3.960 0.002 0.000 0.224 258 G C 0.252 175.316 174.900 0.274 0.000 0.990 258 G CA -0.267 44.938 45.100 0.175 0.000 0.639 258 G HN 0.969 nan 8.290 nan 0.000 0.514 259 G N -1.350 107.444 108.800 -0.011 0.000 3.243 259 G HA2 0.773 4.733 3.960 0.002 0.000 0.248 259 G HA3 0.773 4.733 3.960 0.002 0.000 0.248 259 G C -0.952 173.434 174.900 -0.856 0.000 1.267 259 G CA -0.176 44.708 45.100 -0.360 0.000 0.906 259 G HN 0.610 nan 8.290 nan 0.000 0.592 260 H N -2.549 116.003 119.070 -0.864 0.000 2.960 260 H HA 0.562 5.119 4.556 0.001 0.000 0.323 260 H C -0.123 174.914 175.328 -0.484 0.000 1.326 260 H CA -0.124 55.678 56.048 -0.410 0.000 1.124 260 H CB 1.794 31.470 29.762 -0.145 0.000 1.853 260 H HN 0.799 nan 8.280 nan 0.000 0.536 261 G N 0.254 109.030 108.800 -0.040 0.000 2.547 261 G HA2 0.160 4.121 3.960 0.002 0.000 0.327 261 G HA3 0.160 4.121 3.960 0.002 0.000 0.327 261 G C -0.241 174.570 174.900 -0.148 0.000 1.118 261 G CA -0.406 44.551 45.100 -0.238 0.000 1.022 261 G HN 0.570 nan 8.290 nan 0.000 0.464 262 D N 1.196 121.603 120.400 0.011 0.000 2.097 262 D HA -0.068 4.573 4.640 0.002 0.000 0.195 262 D C -0.148 175.783 176.300 -0.615 0.000 0.989 262 D CA 1.592 55.477 54.000 -0.193 0.000 0.827 262 D CB 0.116 40.918 40.800 0.003 0.000 0.966 262 D HN 0.492 nan 8.370 nan 0.000 0.456 263 Y N -0.609 119.632 120.300 -0.098 0.000 2.346 263 Y HA 0.447 4.998 4.550 0.002 0.000 0.332 263 Y C -0.460 175.185 175.900 -0.425 0.000 0.985 263 Y CA -0.820 57.074 58.100 -0.343 0.000 1.112 263 Y CB 2.203 40.433 38.460 -0.384 0.000 1.170 263 Y HN -0.401 nan 8.280 nan 0.000 0.447 264 V N 2.906 122.520 119.914 -0.500 0.000 2.531 264 V HA 0.307 4.428 4.120 0.002 0.000 0.301 264 V C -1.044 174.795 176.094 -0.426 0.000 1.034 264 V CA -1.083 60.934 62.300 -0.471 0.000 0.865 264 V CB 2.018 33.425 31.823 -0.692 0.000 0.995 264 V HN 0.774 nan 8.190 nan 0.000 0.424 265 W N 3.708 124.966 121.300 -0.070 0.000 2.313 265 W HA 0.396 5.057 4.660 0.002 0.000 0.315 265 W C 1.030 177.517 176.519 -0.054 0.000 0.917 265 W CA -0.371 56.961 57.345 -0.022 0.000 1.626 265 W CB 1.292 30.777 29.460 0.041 0.000 1.574 265 W HN 0.848 nan 8.180 nan 0.000 0.395 266 A N 1.648 124.523 122.820 0.092 0.000 1.958 266 A HA -0.245 4.076 4.320 0.002 0.000 0.221 266 A C 1.901 179.575 177.584 0.150 0.000 1.178 266 A CA 2.660 54.791 52.037 0.156 0.000 0.642 266 A CB -0.614 18.487 19.000 0.168 0.000 0.816 266 A HN 0.422 nan 8.150 nan 0.000 0.453 267 T N -4.262 110.350 114.554 0.096 0.000 3.163 267 T HA 0.431 4.782 4.350 0.002 0.000 0.252 267 T C 1.223 175.885 174.700 -0.063 0.000 1.056 267 T CA 0.901 63.022 62.100 0.034 0.000 0.947 267 T CB -0.085 68.796 68.868 0.021 0.000 1.016 267 T HN 1.698 nan 8.240 nan 0.000 0.554 268 G N 2.120 110.894 108.800 -0.043 0.000 2.233 268 G HA2 -0.250 3.711 3.960 0.002 0.000 0.270 268 G HA3 -0.250 3.711 3.960 0.002 0.000 0.270 268 G C -0.129 174.355 174.900 -0.693 0.000 1.011 268 G CA -0.021 44.906 45.100 -0.290 0.000 0.762 268 G HN 0.551 nan 8.290 nan 0.000 0.511 269 K N -0.044 120.091 120.400 -0.441 0.000 2.316 269 K HA 0.480 4.801 4.320 0.002 0.000 0.267 269 K C 0.718 177.130 176.600 -0.314 0.000 1.025 269 K CA -1.231 54.760 56.287 -0.494 0.000 0.896 269 K CB 0.645 33.001 32.500 -0.240 0.000 1.124 269 K HN -0.005 nan 8.250 nan 0.000 0.451 270 F N 1.086 120.892 119.950 -0.240 0.000 2.408 270 F HA -0.048 4.480 4.527 0.001 0.000 0.300 270 F C 1.855 177.657 175.800 0.002 0.000 1.090 270 F CA 0.791 58.623 58.000 -0.280 0.000 1.427 270 F CB -0.362 38.409 39.000 -0.382 0.000 1.070 270 F HN 0.373 nan 8.300 nan 0.000 0.549 271 R N 0.007 120.609 120.500 0.170 0.000 2.280 271 R HA -0.010 4.331 4.340 0.002 0.000 0.207 271 R C 0.148 176.556 176.300 0.180 0.000 1.043 271 R CA 0.288 56.481 56.100 0.156 0.000 1.006 271 R CB -0.277 30.086 30.300 0.105 0.000 0.885 271 R HN 0.211 nan 8.270 nan 0.000 0.467 272 N N 1.778 120.619 118.700 0.236 0.000 2.498 272 N HA 0.190 4.931 4.740 0.002 0.000 0.287 272 N C -2.498 173.200 175.510 0.314 0.000 1.097 272 N CA -1.445 51.740 53.050 0.224 0.000 0.973 272 N CB 1.242 39.843 38.487 0.189 0.000 1.153 272 N HN -0.048 nan 8.380 nan 0.000 0.472 273 P HA 0.163 nan 4.420 nan 0.000 0.271 273 P C -2.530 174.701 177.300 -0.115 0.000 1.218 273 P CA -0.853 62.301 63.100 0.092 0.000 0.780 273 P CB 0.048 31.767 31.700 0.032 0.000 0.901 274 P HA 0.173 nan 4.420 nan 0.000 0.274 274 P C -0.563 176.475 177.300 -0.437 0.000 1.237 274 P CA -0.048 62.523 63.100 -0.881 0.000 0.793 274 P CB 0.792 31.636 31.700 -1.426 0.000 0.977 275 D N 1.176 121.329 120.400 -0.411 0.000 2.256 275 D HA 0.315 4.955 4.640 0.002 0.000 0.250 275 D C 0.292 176.409 176.300 -0.305 0.000 1.093 275 D CA -0.050 53.794 54.000 -0.260 0.000 0.882 275 D CB 0.939 41.630 40.800 -0.182 0.000 1.185 275 D HN 0.233 nan 8.370 nan 0.000 0.437 276 L N 1.146 122.213 121.223 -0.259 0.000 2.375 276 L HA 0.267 4.608 4.340 0.002 0.000 0.268 276 L C 0.417 177.145 176.870 -0.237 0.000 1.058 276 L CA -0.925 53.715 54.840 -0.333 0.000 0.803 276 L CB 0.767 42.628 42.059 -0.330 0.000 1.212 276 L HN 0.260 nan 8.230 nan 0.000 0.451 277 D N 0.273 120.520 120.400 -0.256 0.000 2.701 277 D HA -0.155 4.486 4.640 0.002 0.000 0.235 277 D C -0.100 176.185 176.300 -0.025 0.000 1.155 277 D CA 0.794 54.701 54.000 -0.155 0.000 0.649 277 D CB -0.803 39.893 40.800 -0.173 0.000 1.050 277 D HN 0.495 nan 8.370 nan 0.000 0.425 278 Q N 0.240 120.034 119.800 -0.010 0.000 2.313 278 Q HA 0.102 4.443 4.340 0.002 0.000 0.266 278 Q C 1.783 177.971 176.000 0.312 0.000 0.989 278 Q CA 0.245 56.131 55.803 0.139 0.000 0.890 278 Q CB 0.879 29.696 28.738 0.132 0.000 1.200 278 Q HN 0.612 nan 8.270 nan 0.000 0.396 279 E N 0.833 121.220 120.200 0.312 0.000 2.140 279 E HA 0.042 4.393 4.350 0.002 0.000 0.191 279 E C -0.278 176.545 176.600 0.372 0.000 0.973 279 E CA 0.574 57.157 56.400 0.305 0.000 0.829 279 E CB 0.427 30.263 29.700 0.227 0.000 0.781 279 E HN 0.384 nan 8.360 nan 0.000 0.466 280 T N 0.399 115.139 114.554 0.309 0.000 2.923 280 T HA 0.464 4.815 4.350 0.002 0.000 0.311 280 T C -1.827 173.027 174.700 0.257 0.000 1.183 280 T CA -0.825 61.320 62.100 0.075 0.000 1.020 280 T CB 1.259 70.073 68.868 -0.091 0.000 1.165 280 T HN 0.402 nan 8.240 nan 0.000 0.482 281 W N 1.853 123.165 121.300 0.020 0.000 3.033 281 W HA 0.824 5.484 4.660 0.001 0.000 0.336 281 W C -1.745 174.769 176.519 -0.009 0.000 1.173 281 W CA -1.301 56.047 57.345 0.005 0.000 1.185 281 W CB 1.018 30.488 29.460 0.016 0.000 1.425 281 W HN 0.477 nan 8.180 nan 0.000 0.536 282 L N 4.109 125.425 121.223 0.155 0.000 2.282 282 L HA 0.574 4.915 4.340 0.002 0.000 0.288 282 L C -0.963 175.968 176.870 0.102 0.000 1.033 282 L CA -0.953 53.916 54.840 0.048 0.000 0.807 282 L CB 0.917 42.998 42.059 0.037 0.000 1.209 282 L HN 0.694 nan 8.230 nan 0.000 0.423 283 I N 7.253 127.852 120.570 0.048 0.000 2.355 283 I HA 0.314 4.485 4.170 0.002 0.000 0.288 283 I C -2.150 173.997 176.117 0.050 0.000 0.999 283 I CA -1.941 59.408 61.300 0.082 0.000 1.163 283 I CB 1.856 39.901 38.000 0.076 0.000 1.316 283 I HN 0.430 nan 8.210 nan 0.000 0.454 284 P HA 0.074 nan 4.420 nan 0.000 0.271 284 P C 0.260 177.598 177.300 0.063 0.000 1.218 284 P CA -0.201 62.931 63.100 0.053 0.000 0.780 284 P CB 0.589 32.321 31.700 0.053 0.000 0.901 285 G N 1.364 110.197 108.800 0.056 0.000 2.353 285 G HA2 0.324 4.285 3.960 0.002 0.000 0.239 285 G HA3 0.324 4.285 3.960 0.002 0.000 0.239 285 G C 0.879 175.830 174.900 0.084 0.000 1.295 285 G CA 0.294 45.430 45.100 0.061 0.000 0.884 285 G HN 0.896 nan 8.290 nan 0.000 0.537 286 G N 1.023 109.884 108.800 0.101 0.000 2.142 286 G HA2 -0.035 3.926 3.960 0.002 0.000 0.225 286 G HA3 -0.035 3.926 3.960 0.002 0.000 0.225 286 G C 0.222 175.270 174.900 0.247 0.000 1.015 286 G CA 0.463 45.680 45.100 0.194 0.000 0.716 286 G HN 1.361 nan 8.290 nan 0.000 0.508 287 T N -1.068 113.580 114.554 0.157 0.000 2.883 287 T HA 0.844 5.195 4.350 0.002 0.000 0.301 287 T C -0.297 174.468 174.700 0.108 0.000 1.158 287 T CA 0.076 62.258 62.100 0.137 0.000 1.007 287 T CB 2.242 71.166 68.868 0.095 0.000 1.186 287 T HN 1.633 nan 8.240 nan 0.000 0.499 288 A N 0.678 123.538 122.820 0.067 0.000 2.343 288 A HA 0.940 5.261 4.320 0.002 0.000 0.316 288 A C 0.063 177.675 177.584 0.046 0.000 1.104 288 A CA -0.572 51.512 52.037 0.078 0.000 0.768 288 A CB 1.401 20.420 19.000 0.033 0.000 1.213 288 A HN 1.170 nan 8.150 nan 0.000 0.456 289 G N -0.306 108.584 108.800 0.149 0.000 2.714 289 G HA2 0.844 4.805 3.960 0.002 0.000 0.292 289 G HA3 0.844 4.805 3.960 0.002 0.000 0.292 289 G C -0.717 174.324 174.900 0.236 0.000 1.308 289 G CA -0.121 45.079 45.100 0.167 0.000 0.964 289 G HN 1.724 nan 8.290 nan 0.000 0.484 290 A N -1.029 121.955 122.820 0.273 0.000 2.449 290 A HA 0.924 5.245 4.320 0.002 0.000 0.302 290 A C -0.405 177.379 177.584 0.333 0.000 1.048 290 A CA -0.080 52.158 52.037 0.335 0.000 0.708 290 A CB 1.704 20.928 19.000 0.373 0.000 1.274 290 A HN 2.087 nan 8.150 nan 0.000 0.410 291 A N 1.026 123.997 122.820 0.251 0.000 2.371 291 A HA 0.777 5.098 4.320 0.002 0.000 0.311 291 A C -1.423 176.313 177.584 0.253 0.000 1.068 291 A CA -0.379 51.703 52.037 0.076 0.000 0.744 291 A CB 0.865 19.754 19.000 -0.185 0.000 1.239 291 A HN 1.403 nan 8.150 nan 0.000 0.435 292 F N 2.498 122.535 119.950 0.143 0.000 2.467 292 F HA 0.695 5.223 4.527 0.001 0.000 0.336 292 F C -1.189 174.732 175.800 0.202 0.000 1.123 292 F CA -0.537 57.594 58.000 0.218 0.000 0.964 292 F CB 1.308 40.516 39.000 0.346 0.000 1.136 292 F HN 0.617 nan 8.300 nan 0.000 0.447 293 Y N 3.204 123.391 120.300 -0.189 0.000 2.562 293 Y HA 0.565 5.115 4.550 0.001 0.000 0.345 293 Y C -1.185 174.481 175.900 -0.391 0.000 1.045 293 Y CA -1.020 56.933 58.100 -0.244 0.000 1.028 293 Y CB 2.196 40.383 38.460 -0.455 0.000 1.297 293 Y HN 0.506 nan 8.280 nan 0.000 0.463 294 T N 6.052 120.056 114.554 -0.918 0.000 2.786 294 T HA 0.424 4.775 4.350 0.002 0.000 0.283 294 T C -0.991 173.025 174.700 -1.140 0.000 0.992 294 T CA -0.356 61.326 62.100 -0.696 0.000 0.954 294 T CB -0.021 68.667 68.868 -0.300 0.000 0.934 294 T HN 0.338 nan 8.240 nan 0.000 0.440 295 F N 2.270 121.891 119.950 -0.549 0.000 2.495 295 F HA 0.303 4.831 4.527 0.001 0.000 0.365 295 F C 1.733 177.407 175.800 -0.211 0.000 1.090 295 F CA -0.207 57.568 58.000 -0.374 0.000 1.235 295 F CB 0.758 39.656 39.000 -0.170 0.000 1.119 295 F HN 0.460 nan 8.300 nan 0.000 0.562 296 R N 0.335 120.858 120.500 0.038 0.000 2.419 296 R HA 0.189 4.530 4.340 0.002 0.000 0.235 296 R C -0.323 176.008 176.300 0.052 0.000 0.899 296 R CA 0.080 56.193 56.100 0.021 0.000 1.048 296 R CB 0.554 30.835 30.300 -0.032 0.000 1.182 296 R HN 0.522 nan 8.270 nan 0.000 0.544 297 Q N 0.333 120.255 119.800 0.203 0.000 2.397 297 Q HA 0.405 4.746 4.340 0.002 0.000 0.275 297 Q C -2.635 173.585 176.000 0.366 0.000 1.090 297 Q CA -2.062 53.820 55.803 0.132 0.000 0.809 297 Q CB 2.845 31.587 28.738 0.006 0.000 1.362 297 Q HN -0.054 nan 8.270 nan 0.000 0.431 298 P HA 0.559 nan 4.420 nan 0.000 0.284 298 P C -0.028 177.474 177.300 0.335 0.000 1.292 298 P CA 0.163 63.457 63.100 0.323 0.000 0.800 298 P CB 1.102 32.963 31.700 0.269 0.000 1.188 299 G N -1.804 107.135 108.800 0.231 0.000 2.483 299 G HA2 -0.054 3.907 3.960 0.002 0.000 0.521 299 G HA3 -0.054 3.907 3.960 0.002 0.000 0.521 299 G C -1.275 173.693 174.900 0.114 0.000 1.278 299 G CA -0.553 44.621 45.100 0.124 0.000 0.965 299 G HN 0.440 nan 8.290 nan 0.000 0.504 300 V N 0.800 120.717 119.914 0.005 0.000 2.465 300 V HA 0.622 4.743 4.120 0.002 0.000 0.279 300 V C -0.342 175.748 176.094 -0.007 0.000 1.045 300 V CA -0.120 62.196 62.300 0.027 0.000 0.938 300 V CB 0.852 32.617 31.823 -0.097 0.000 0.986 300 V HN 0.624 nan 8.190 nan 0.000 0.467 301 Y N 1.935 122.340 120.300 0.175 0.000 2.485 301 Y HA 0.725 5.276 4.550 0.002 0.000 0.345 301 Y C 0.327 176.425 175.900 0.330 0.000 0.998 301 Y CA -0.754 57.498 58.100 0.253 0.000 1.059 301 Y CB 2.012 40.665 38.460 0.321 0.000 1.234 301 Y HN 0.683 nan 8.280 nan 0.000 0.461 302 A N 2.259 125.373 122.820 0.489 0.000 2.292 302 A HA 0.533 4.854 4.320 0.002 0.000 0.319 302 A C -2.000 175.904 177.584 0.533 0.000 1.206 302 A CA -0.522 51.833 52.037 0.530 0.000 0.835 302 A CB 0.181 19.449 19.000 0.446 0.000 1.164 302 A HN 0.666 nan 8.150 nan 0.000 0.505 303 Y N 3.700 124.254 120.300 0.423 0.000 2.417 303 Y HA 0.502 5.053 4.550 0.001 0.000 0.336 303 Y C -0.152 175.973 175.900 0.375 0.000 0.961 303 Y CA -0.728 57.601 58.100 0.382 0.000 1.215 303 Y CB 1.118 39.851 38.460 0.455 0.000 1.120 303 Y HN 0.786 nan 8.280 nan 0.000 0.499 304 V N 3.002 122.862 119.914 -0.089 0.000 3.158 304 V HA 0.590 4.711 4.120 0.002 0.000 0.311 304 V C -0.886 175.085 176.094 -0.204 0.000 1.181 304 V CA -1.241 60.966 62.300 -0.155 0.000 1.054 304 V CB 2.038 33.693 31.823 -0.280 0.000 1.085 304 V HN 0.747 nan 8.190 nan 0.000 0.446 305 N N 0.832 119.408 118.700 -0.207 0.000 2.422 305 N HA 0.172 4.913 4.740 0.002 0.000 0.264 305 N C 0.390 175.784 175.510 -0.194 0.000 1.063 305 N CA -0.069 52.879 53.050 -0.170 0.000 0.959 305 N CB 0.494 38.882 38.487 -0.165 0.000 1.087 305 N HN 0.946 nan 8.380 nan 0.000 0.483 306 H N 2.991 121.937 119.070 -0.206 0.000 2.574 306 H HA -0.000 4.557 4.556 0.002 0.000 0.277 306 H C -0.443 174.805 175.328 -0.134 0.000 1.058 306 H CA 0.336 56.275 56.048 -0.181 0.000 1.171 306 H CB -0.225 29.394 29.762 -0.239 0.000 1.304 306 H HN 0.603 nan 8.280 nan 0.000 0.620 307 N N 0.668 119.334 118.700 -0.057 0.000 2.500 307 N HA 0.061 4.802 4.740 0.002 0.000 0.236 307 N C 1.123 176.580 175.510 -0.089 0.000 1.022 307 N CA -0.312 52.717 53.050 -0.036 0.000 0.935 307 N CB 0.468 38.927 38.487 -0.048 0.000 1.147 307 N HN 0.137 nan 8.380 nan 0.000 0.512 308 L N 3.157 124.342 121.223 -0.063 0.000 2.189 308 L HA -0.206 4.135 4.340 0.002 0.000 0.214 308 L C 1.679 178.576 176.870 0.045 0.000 1.097 308 L CA 0.982 55.822 54.840 0.000 0.000 0.764 308 L CB -0.385 41.709 42.059 0.059 0.000 0.900 308 L HN 0.720 nan 8.230 nan 0.000 0.436 309 I N -0.343 120.226 120.570 -0.003 0.000 2.233 309 I HA -0.225 3.946 4.170 0.002 0.000 0.243 309 I C 2.397 178.478 176.117 -0.061 0.000 1.093 309 I CA 1.264 62.558 61.300 -0.010 0.000 1.380 309 I CB -0.312 37.677 38.000 -0.018 0.000 1.067 309 I HN 0.251 nan 8.210 nan 0.000 0.413 310 E N 1.100 121.242 120.200 -0.097 0.000 2.153 310 E HA -0.180 4.171 4.350 0.002 0.000 0.194 310 E C 2.257 178.711 176.600 -0.243 0.000 0.988 310 E CA 1.206 57.519 56.400 -0.147 0.000 0.811 310 E CB -0.102 29.519 29.700 -0.132 0.000 0.746 310 E HN 0.523 nan 8.360 nan 0.000 0.466 311 A N 0.752 123.387 122.820 -0.309 0.000 1.835 311 A HA -0.077 4.244 4.320 0.002 0.000 0.213 311 A C 1.739 178.943 177.584 -0.632 0.000 1.210 311 A CA 0.943 52.636 52.037 -0.572 0.000 0.605 311 A CB -0.573 17.970 19.000 -0.762 0.000 0.860 311 A HN 0.153 nan 8.150 nan 0.000 0.447 312 F N -0.113 119.748 119.950 -0.147 0.000 2.569 312 F HA 0.106 4.634 4.527 0.002 0.000 0.295 312 F C 2.338 178.080 175.800 -0.096 0.000 1.115 312 F CA 0.919 58.852 58.000 -0.111 0.000 1.450 312 F CB 0.174 39.121 39.000 -0.089 0.000 1.107 312 F HN 0.172 nan 8.300 nan 0.000 0.563 313 E N -0.528 119.688 120.200 0.027 0.000 2.244 313 E HA 0.101 4.452 4.350 0.002 0.000 0.196 313 E C 1.929 178.485 176.600 -0.073 0.000 0.939 313 E CA 0.536 56.929 56.400 -0.011 0.000 0.884 313 E CB -0.208 29.485 29.700 -0.012 0.000 0.850 313 E HN 0.267 nan 8.360 nan 0.000 0.481 314 L N -0.479 120.674 121.223 -0.117 0.000 2.529 314 L HA 0.239 4.579 4.340 0.002 0.000 0.223 314 L C 1.434 178.209 176.870 -0.159 0.000 1.113 314 L CA 1.143 55.892 54.840 -0.151 0.000 0.861 314 L CB 0.206 42.175 42.059 -0.151 0.000 1.012 314 L HN 0.319 nan 8.230 nan 0.000 0.461 315 G N -1.299 107.377 108.800 -0.205 0.000 2.184 315 G HA2 -0.183 3.778 3.960 0.002 0.000 0.206 315 G HA3 -0.183 3.778 3.960 0.002 0.000 0.206 315 G C 0.646 175.276 174.900 -0.449 0.000 0.995 315 G CA -0.066 44.886 45.100 -0.246 0.000 0.651 315 G HN 0.473 nan 8.290 nan 0.000 0.511 316 A N 0.169 122.637 122.820 -0.586 0.000 3.077 316 A HA 0.826 5.147 4.320 0.002 0.000 0.255 316 A C 0.756 177.610 177.584 -1.215 0.000 1.728 316 A CA 1.282 52.684 52.037 -1.059 0.000 1.383 316 A CB -0.705 17.861 19.000 -0.724 0.000 1.097 316 A HN 2.061 nan 8.150 nan 0.000 0.634 317 A N 0.149 122.382 122.820 -0.977 0.000 2.455 317 A HA 0.823 5.144 4.320 0.002 0.000 0.300 317 A C 0.063 177.525 177.584 -0.204 0.000 1.040 317 A CA 0.082 51.797 52.037 -0.536 0.000 0.697 317 A CB 1.236 19.896 19.000 -0.567 0.000 1.265 317 A HN 1.312 nan 8.150 nan 0.000 0.407 318 G N 0.342 109.230 108.800 0.147 0.000 2.818 318 G HA2 0.694 4.655 3.960 0.002 0.000 0.286 318 G HA3 0.694 4.655 3.960 0.002 0.000 0.286 318 G C -1.459 173.557 174.900 0.194 0.000 1.364 318 G CA -0.487 44.700 45.100 0.146 0.000 0.938 318 G HN 0.723 nan 8.290 nan 0.000 0.490 319 H N -1.356 117.788 119.070 0.123 0.000 2.834 319 H HA 0.674 5.231 4.556 0.002 0.000 0.369 319 H C -1.524 173.820 175.328 0.026 0.000 1.174 319 H CA -1.286 54.857 56.048 0.158 0.000 1.165 319 H CB 1.953 31.783 29.762 0.114 0.000 1.820 319 H HN 0.296 nan 8.280 nan 0.000 0.558 320 F N 0.735 120.842 119.950 0.261 0.000 2.539 320 F HA 0.348 4.877 4.527 0.002 0.000 0.318 320 F C -0.038 175.832 175.800 0.116 0.000 1.135 320 F CA -0.585 57.481 58.000 0.111 0.000 0.915 320 F CB 1.625 40.698 39.000 0.122 0.000 1.176 320 F HN 0.106 nan 8.300 nan 0.000 0.440 321 K N 3.919 124.438 120.400 0.199 0.000 2.367 321 K HA 0.637 4.958 4.320 0.002 0.000 0.263 321 K C -1.310 175.348 176.600 0.095 0.000 1.000 321 K CA -0.563 55.808 56.287 0.141 0.000 0.891 321 K CB 1.781 34.330 32.500 0.081 0.000 1.117 321 K HN 0.333 nan 8.250 nan 0.000 0.443 322 V N 2.658 122.638 119.914 0.110 0.000 2.483 322 V HA 0.333 4.454 4.120 0.002 0.000 0.295 322 V C 0.296 176.441 176.094 0.084 0.000 1.035 322 V CA -0.822 61.489 62.300 0.018 0.000 0.896 322 V CB 1.625 33.434 31.823 -0.024 0.000 0.986 322 V HN 0.862 nan 8.190 nan 0.000 0.447 323 T N 0.875 115.464 114.554 0.058 0.000 2.925 323 T HA 0.939 5.290 4.350 0.002 0.000 0.285 323 T C 0.100 174.854 174.700 0.089 0.000 1.021 323 T CA 0.021 62.167 62.100 0.077 0.000 1.042 323 T CB 1.820 70.724 68.868 0.059 0.000 1.037 323 T HN 1.643 nan 8.240 nan 0.000 0.481 324 G N 0.442 109.302 108.800 0.101 0.000 2.362 324 G HA2 0.272 4.233 3.960 0.002 0.000 0.288 324 G HA3 0.272 4.233 3.960 0.002 0.000 0.288 324 G C -1.658 173.317 174.900 0.126 0.000 1.305 324 G CA -0.850 44.311 45.100 0.102 0.000 0.910 324 G HN 0.980 nan 8.290 nan 0.000 0.518 325 E N -0.047 120.223 120.200 0.116 0.000 2.216 325 E HA 0.356 4.707 4.350 0.002 0.000 0.279 325 E C -0.334 176.374 176.600 0.179 0.000 0.997 325 E CA -0.942 55.542 56.400 0.141 0.000 0.817 325 E CB 1.000 30.758 29.700 0.097 0.000 1.096 325 E HN 0.566 nan 8.360 nan 0.000 0.393 326 W N 5.094 126.423 121.300 0.050 0.000 2.216 326 W HA 0.103 4.763 4.660 0.001 0.000 0.326 326 W C -0.574 175.976 176.519 0.051 0.000 1.319 326 W CA -0.291 57.086 57.345 0.053 0.000 1.213 326 W CB 0.873 30.357 29.460 0.040 0.000 1.171 326 W HN 0.506 nan 8.180 nan 0.000 0.557 327 N N 4.491 122.809 118.700 -0.636 0.000 2.501 327 N HA 0.028 4.769 4.740 0.002 0.000 0.245 327 N C 0.385 175.619 175.510 -0.460 0.000 0.974 327 N CA -0.036 52.774 53.050 -0.400 0.000 0.941 327 N CB 0.543 38.845 38.487 -0.309 0.000 1.122 327 N HN 0.357 nan 8.380 nan 0.000 0.507 328 D N 1.697 122.059 120.400 -0.064 0.000 2.312 328 D HA -0.141 4.500 4.640 0.002 0.000 0.211 328 D C 0.674 177.004 176.300 0.050 0.000 0.964 328 D CA 0.757 54.830 54.000 0.123 0.000 0.877 328 D CB 0.435 41.364 40.800 0.215 0.000 0.924 328 D HN 0.659 nan 8.370 nan 0.000 0.515 329 D N 0.057 120.448 120.400 -0.016 0.000 2.123 329 D HA -0.117 4.524 4.640 0.002 0.000 0.200 329 D C 1.988 178.276 176.300 -0.019 0.000 0.976 329 D CA 0.382 54.378 54.000 -0.007 0.000 0.831 329 D CB 0.064 40.854 40.800 -0.017 0.000 0.974 329 D HN -0.056 nan 8.370 nan 0.000 0.469 330 L N -0.233 120.944 121.223 -0.077 0.000 2.083 330 L HA 0.173 4.513 4.340 0.002 0.000 0.209 330 L C 0.920 177.776 176.870 -0.024 0.000 1.083 330 L CA 1.314 56.109 54.840 -0.075 0.000 0.752 330 L CB -0.361 41.604 42.059 -0.157 0.000 0.899 330 L HN 0.294 nan 8.230 nan 0.000 0.433 331 M N -2.243 117.353 119.600 -0.007 0.000 2.523 331 M HA 0.357 4.838 4.480 0.002 0.000 0.287 331 M C -1.331 175.180 176.300 0.352 0.000 1.160 331 M CA -0.181 55.212 55.300 0.155 0.000 0.902 331 M CB 1.832 34.559 32.600 0.211 0.000 1.752 331 M HN -0.121 nan 8.290 nan 0.000 0.504 332 T N 1.000 115.733 114.554 0.299 0.000 2.830 332 T HA 0.412 4.763 4.350 0.002 0.000 0.322 332 T C -1.780 173.012 174.700 0.153 0.000 1.501 332 T CA -0.371 61.904 62.100 0.292 0.000 1.036 332 T CB 1.970 70.977 68.868 0.232 0.000 1.379 332 T HN 0.723 nan 8.240 nan 0.000 0.493 333 S N 2.253 118.004 115.700 0.086 0.000 2.416 333 S HA 0.400 4.871 4.470 0.002 0.000 0.287 333 S C 1.283 175.904 174.600 0.036 0.000 1.139 333 S CA -0.623 57.599 58.200 0.037 0.000 1.058 333 S CB 0.153 63.345 63.200 -0.014 0.000 0.967 333 S HN 0.525 nan 8.310 nan 0.000 0.495 334 V N 5.452 125.389 119.914 0.039 0.000 2.407 334 V HA 0.069 4.189 4.120 0.002 0.000 0.245 334 V C 0.398 176.504 176.094 0.019 0.000 1.041 334 V CA 0.910 63.230 62.300 0.032 0.000 1.040 334 V CB -0.024 31.819 31.823 0.033 0.000 0.671 334 V HN 0.718 nan 8.190 nan 0.000 0.455 335 V N 0.957 120.879 119.914 0.014 0.000 2.447 335 V HA 0.320 4.441 4.120 0.002 0.000 0.292 335 V C -0.274 175.819 176.094 -0.001 0.000 1.021 335 V CA -1.180 61.124 62.300 0.006 0.000 0.850 335 V CB 1.543 33.370 31.823 0.007 0.000 1.005 335 V HN 0.290 nan 8.190 nan 0.000 0.426 336 K N 4.106 124.501 120.400 -0.008 0.000 2.319 336 K HA 0.345 4.666 4.320 0.002 0.000 0.265 336 K C -2.316 174.275 176.600 -0.014 0.000 1.000 336 K CA -1.285 54.991 56.287 -0.017 0.000 0.943 336 K CB 0.270 32.755 32.500 -0.025 0.000 0.950 336 K HN 0.408 nan 8.250 nan 0.000 0.485 337 P HA -0.041 nan 4.420 nan 0.000 0.261 337 P C -1.356 175.936 177.300 -0.013 0.000 1.173 337 P CA 0.453 63.545 63.100 -0.014 0.000 0.760 337 P CB 0.602 32.291 31.700 -0.018 0.000 0.783 338 A N 2.264 125.078 122.820 -0.010 0.000 2.608 338 A HA 0.522 4.843 4.320 0.002 0.000 0.292 338 A C -0.467 177.113 177.584 -0.007 0.000 1.066 338 A CA -0.605 51.427 52.037 -0.009 0.000 0.676 338 A CB 0.812 19.807 19.000 -0.008 0.000 1.277 338 A HN 0.288 nan 8.150 nan 0.000 0.413 339 S N 1.699 117.394 115.700 -0.007 0.000 2.544 339 S HA 0.240 4.711 4.470 0.002 0.000 0.290 339 S C 0.853 175.450 174.600 -0.004 0.000 1.276 339 S CA 0.173 58.370 58.200 -0.006 0.000 1.075 339 S CB -0.265 62.932 63.200 -0.006 0.000 0.849 339 S HN 0.564 nan 8.310 nan 0.000 0.494 340 M N 0.000 119.598 119.600 -0.004 0.000 2.572 340 M HA 0.000 4.481 4.480 0.002 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 340 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411