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 3h9g_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADLYXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.450 32.600 -0.250 0.000 1.302 2 D N 2.582 122.852 120.400 -0.216 0.000 2.411 2 D HA 0.505 5.145 4.640 -0.000 0.000 0.251 2 D C -1.433 174.643 176.300 -0.373 0.000 1.201 2 D CA 0.549 54.484 54.000 -0.108 0.000 0.996 2 D CB 0.714 41.517 40.800 0.005 0.000 1.101 2 D HN 0.478 nan 8.370 nan 0.000 0.504 3 Y N -0.508 119.939 120.300 0.245 0.000 2.512 3 Y HA 0.541 5.091 4.550 -0.000 0.000 0.348 3 Y C -0.189 175.851 175.900 0.232 0.000 0.990 3 Y CA -0.924 57.273 58.100 0.162 0.000 1.033 3 Y CB 2.130 40.622 38.460 0.053 0.000 1.259 3 Y HN 0.129 nan 8.280 nan 0.000 0.461 4 I N 2.793 123.513 120.570 0.251 0.000 2.647 4 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 4 I C -1.543 174.649 176.117 0.126 0.000 1.078 4 I CA -1.217 60.211 61.300 0.213 0.000 1.048 4 I CB 1.596 39.681 38.000 0.141 0.000 1.239 4 I HN 0.608 nan 8.210 nan 0.000 0.421 5 L N 6.699 127.998 121.223 0.127 0.000 2.416 5 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 5 L C 0.518 177.344 176.870 -0.073 0.000 1.161 5 L CA 0.504 55.358 54.840 0.023 0.000 0.845 5 L CB 0.928 43.019 42.059 0.052 0.000 1.119 5 L HN 0.658 nan 8.230 nan 0.000 0.464 6 G N 4.188 112.844 108.800 -0.239 0.000 2.483 6 G HA2 0.177 4.136 3.960 -0.000 0.000 0.248 6 G HA3 0.177 4.136 3.960 -0.000 0.000 0.248 6 G C 0.573 175.103 174.900 -0.617 0.000 1.248 6 G CA -0.513 44.241 45.100 -0.578 0.000 0.838 6 G HN 0.820 nan 8.290 nan 0.000 0.566 7 R N 0.634 120.919 120.500 -0.359 0.000 2.280 7 R HA -0.067 4.273 4.340 -0.000 0.000 0.207 7 R C 1.264 177.494 176.300 -0.115 0.000 1.043 7 R CA 0.978 56.990 56.100 -0.147 0.000 1.006 7 R CB -0.104 30.200 30.300 0.008 0.000 0.885 7 R HN 0.884 nan 8.270 nan 0.000 0.467 8 Y N -0.923 119.408 120.300 0.052 0.000 2.529 8 Y HA 0.171 4.720 4.550 -0.000 0.000 0.290 8 Y C 0.671 176.575 175.900 0.007 0.000 1.177 8 Y CA -0.829 57.295 58.100 0.040 0.000 1.305 8 Y CB -0.452 38.043 38.460 0.058 0.000 1.047 8 Y HN -0.219 nan 8.280 nan 0.000 0.522 9 V N 0.318 120.096 119.914 -0.226 0.000 2.432 9 V HA 0.872 4.992 4.120 -0.000 0.000 0.275 9 V C -0.381 175.636 176.094 -0.129 0.000 1.043 9 V CA -0.393 61.784 62.300 -0.204 0.000 0.925 9 V CB 0.472 32.077 31.823 -0.363 0.000 0.985 9 V HN 0.409 nan 8.190 nan 0.000 0.466 10 K N 6.133 126.473 120.400 -0.100 0.000 2.328 10 K HA 0.891 5.211 4.320 -0.000 0.000 0.246 10 K C -0.996 175.589 176.600 -0.025 0.000 0.955 10 K CA -0.742 55.523 56.287 -0.037 0.000 0.817 10 K CB 1.833 34.335 32.500 0.002 0.000 1.208 10 K HN 0.832 nan 8.250 nan 0.000 0.432 11 I N -0.026 120.569 120.570 0.041 0.000 2.785 11 I HA 0.828 4.998 4.170 -0.000 0.000 0.302 11 I C -0.225 176.021 176.117 0.215 0.000 1.069 11 I CA -1.221 60.164 61.300 0.142 0.000 1.045 11 I CB 1.571 39.628 38.000 0.095 0.000 1.236 11 I HN 0.924 nan 8.210 nan 0.000 0.429 12 A N 3.979 127.005 122.820 0.342 0.000 2.500 12 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 12 A C -0.592 177.119 177.584 0.212 0.000 1.048 12 A CA -0.709 51.483 52.037 0.258 0.000 0.791 12 A CB 1.271 20.345 19.000 0.124 0.000 1.309 12 A HN 0.718 nan 8.150 nan 0.000 0.397 13 R N 1.232 121.809 120.500 0.129 0.000 2.538 13 R HA 0.372 4.712 4.340 -0.000 0.000 0.282 13 R C -1.184 175.080 176.300 -0.059 0.000 1.009 13 R CA 1.032 56.992 56.100 -0.234 0.000 1.063 13 R CB -0.202 30.055 30.300 -0.072 0.000 0.945 13 R HN 0.902 nan 8.270 nan 0.000 0.414 14 Y N 4.098 124.210 120.300 -0.313 0.000 2.474 14 Y HA 0.392 4.942 4.550 -0.001 0.000 0.326 14 Y C 0.480 176.328 175.900 -0.086 0.000 1.160 14 Y CA 0.344 58.345 58.100 -0.166 0.000 1.056 14 Y CB 1.272 39.653 38.460 -0.132 0.000 1.330 14 Y HN 0.900 nan 8.280 nan 0.000 0.447 15 G N 2.644 111.080 108.800 -0.606 0.000 2.611 15 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.301 15 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.301 15 G C 1.066 175.898 174.900 -0.112 0.000 1.233 15 G CA 1.179 46.059 45.100 -0.368 0.000 0.993 15 G HN 1.637 nan 8.290 nan 0.000 0.553 16 S N -0.008 115.714 115.700 0.037 0.000 2.496 16 S HA 0.456 4.926 4.470 -0.000 0.000 0.224 16 S C 1.597 176.139 174.600 -0.097 0.000 0.996 16 S CA 1.253 59.436 58.200 -0.028 0.000 0.927 16 S CB 0.425 63.622 63.200 -0.005 0.000 0.774 16 S HN 1.944 nan 8.310 nan 0.000 0.524 17 G N 0.379 109.090 108.800 -0.148 0.000 2.710 17 G HA2 0.673 4.633 3.960 -0.000 0.000 0.198 17 G HA3 0.673 4.633 3.960 -0.000 0.000 0.198 17 G C 0.055 174.478 174.900 -0.796 0.000 1.797 17 G CA -0.007 44.883 45.100 -0.350 0.000 0.759 17 G HN 0.974 nan 8.290 nan 0.000 0.808 18 G N -1.305 106.966 108.800 -0.882 0.000 2.356 18 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 18 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 18 G C -1.778 173.018 174.900 -0.174 0.000 1.423 18 G CA -0.865 43.652 45.100 -0.971 0.000 0.806 18 G HN 0.502 nan 8.290 nan 0.000 0.527 19 L N 0.110 121.407 121.223 0.122 0.000 2.334 19 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 19 L C -0.281 176.804 176.870 0.359 0.000 1.075 19 L CA -1.022 53.957 54.840 0.231 0.000 0.804 19 L CB 1.722 43.812 42.059 0.052 0.000 1.174 19 L HN 0.250 nan 8.230 nan 0.000 0.438 20 V N 2.077 122.150 119.914 0.266 0.000 2.443 20 V HA 0.831 4.951 4.120 -0.000 0.000 0.293 20 V C 0.316 176.303 176.094 -0.178 0.000 1.021 20 V CA -0.338 62.020 62.300 0.097 0.000 0.848 20 V CB 0.973 32.952 31.823 0.261 0.000 0.998 20 V HN 1.039 nan 8.190 nan 0.000 0.424 21 G N 3.478 112.057 108.800 -0.369 0.000 2.707 21 G HA2 0.407 4.367 3.960 -0.000 0.000 0.686 21 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 21 G C -0.202 174.664 174.900 -0.057 0.000 1.315 21 G CA -0.238 44.628 45.100 -0.390 0.000 0.832 21 G HN 1.482 nan 8.290 nan 0.000 0.573 22 G N -1.175 107.644 108.800 0.033 0.000 2.612 22 G HA2 1.019 4.979 3.960 -0.000 0.000 0.298 22 G HA3 1.019 4.979 3.960 -0.000 0.000 0.298 22 G C 0.686 175.638 174.900 0.087 0.000 1.336 22 G CA 1.257 46.390 45.100 0.056 0.000 0.953 22 G HN 2.770 nan 8.290 nan 0.000 0.482 23 G N -0.124 108.717 108.800 0.068 0.000 2.527 23 G HA2 0.258 4.218 3.960 -0.000 0.000 0.227 23 G HA3 0.258 4.218 3.960 -0.000 0.000 0.227 23 G C 1.309 176.254 174.900 0.075 0.000 1.291 23 G CA 0.482 45.625 45.100 0.071 0.000 0.904 23 G HN 1.890 nan 8.290 nan 0.000 0.577 24 G N -0.352 108.493 108.800 0.075 0.000 2.470 24 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.220 24 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.220 24 G C 1.429 176.374 174.900 0.076 0.000 1.121 24 G CA 1.643 46.788 45.100 0.076 0.000 0.766 24 G HN 0.716 nan 8.290 nan 0.000 0.553 25 K N 0.375 120.828 120.400 0.089 0.000 2.426 25 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 25 K C 0.765 177.514 176.600 0.249 0.000 1.028 25 K CA -0.295 56.068 56.287 0.127 0.000 1.047 25 K CB 0.266 32.831 32.500 0.108 0.000 0.821 25 K HN 0.414 nan 8.250 nan 0.000 0.513 26 E N 2.479 122.796 120.200 0.195 0.000 2.820 26 E HA -0.145 4.205 4.350 -0.000 0.000 0.251 26 E C -0.589 176.139 176.600 0.212 0.000 0.944 26 E CA 0.532 57.036 56.400 0.174 0.000 0.955 26 E CB 0.453 30.201 29.700 0.081 0.000 0.904 26 E HN 0.027 nan 8.360 nan 0.000 0.513 27 Q N 3.446 123.420 119.800 0.291 0.000 2.312 27 Q HA 0.169 4.509 4.340 -0.000 0.000 0.263 27 Q C -1.083 175.117 176.000 0.333 0.000 0.995 27 Q CA -0.734 55.278 55.803 0.349 0.000 0.853 27 Q CB 1.634 30.714 28.738 0.570 0.000 1.300 27 Q HN 0.551 nan 8.270 nan 0.000 0.448 28 Y N 2.096 122.485 120.300 0.148 0.000 2.417 28 Y HA 0.318 4.868 4.550 -0.001 0.000 0.336 28 Y C -0.887 175.073 175.900 0.100 0.000 0.961 28 Y CA -0.948 57.214 58.100 0.104 0.000 1.215 28 Y CB 0.724 39.239 38.460 0.092 0.000 1.120 28 Y HN 0.276 nan 8.280 nan 0.000 0.499 29 V N 6.782 126.560 119.914 -0.228 0.000 2.353 29 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 29 V C 1.025 176.738 176.094 -0.634 0.000 1.049 29 V CA 0.595 62.704 62.300 -0.319 0.000 0.896 29 V CB 0.072 31.847 31.823 -0.079 0.000 1.025 29 V HN 0.933 nan 8.190 nan 0.000 0.475 30 E N 3.769 123.545 120.200 -0.706 0.000 2.208 30 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 30 E C 1.097 177.534 176.600 -0.271 0.000 0.988 30 E CA 0.823 56.851 56.400 -0.619 0.000 0.828 30 E CB -0.050 29.425 29.700 -0.375 0.000 0.763 30 E HN 0.687 nan 8.360 nan 0.000 0.478 31 N N 0.590 119.181 118.700 -0.183 0.000 2.414 31 N HA 0.137 4.877 4.740 -0.000 0.000 0.256 31 N C 0.737 176.238 175.510 -0.015 0.000 1.029 31 N CA -0.236 52.765 53.050 -0.081 0.000 0.948 31 N CB 1.389 39.839 38.487 -0.062 0.000 1.102 31 N HN 0.188 nan 8.380 nan 0.000 0.496 32 L N 6.408 127.636 121.223 0.009 0.000 2.046 32 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 32 L C 2.490 179.449 176.870 0.148 0.000 1.077 32 L CA 1.877 56.776 54.840 0.099 0.000 0.747 32 L CB -0.819 41.278 42.059 0.062 0.000 0.896 32 L HN 0.580 nan 8.230 nan 0.000 0.432 33 V N -1.059 118.898 119.914 0.072 0.000 2.332 33 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 33 V C 2.471 178.591 176.094 0.043 0.000 1.055 33 V CA 2.721 65.053 62.300 0.052 0.000 1.038 33 V CB -0.846 30.991 31.823 0.025 0.000 0.651 33 V HN 0.473 nan 8.190 nan 0.000 0.450 34 L N -1.419 119.822 121.223 0.031 0.000 2.044 34 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 34 L C 2.277 179.149 176.870 0.004 0.000 1.075 34 L CA 2.414 57.248 54.840 -0.010 0.000 0.747 34 L CB -0.858 41.168 42.059 -0.056 0.000 0.903 34 L HN 0.687 nan 8.230 nan 0.000 0.435 35 W N 1.110 122.332 121.300 -0.131 0.000 2.321 35 W HA -0.232 4.428 4.660 0.000 0.000 0.306 35 W C 2.288 178.771 176.519 -0.061 0.000 1.217 35 W CA 2.356 59.633 57.345 -0.113 0.000 1.257 35 W CB -0.094 29.317 29.460 -0.081 0.000 1.145 35 W HN 0.287 nan 8.180 nan 0.000 0.509 36 E N -0.441 119.754 120.200 -0.008 0.000 2.107 36 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 36 E C 1.941 178.442 176.600 -0.165 0.000 0.982 36 E CA 1.118 57.413 56.400 -0.175 0.000 0.809 36 E CB -0.445 29.255 29.700 -0.000 0.000 0.756 36 E HN 0.308 nan 8.360 nan 0.000 0.459 37 N N 0.970 119.621 118.700 -0.082 0.000 2.166 37 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 37 N C 1.929 177.405 175.510 -0.058 0.000 1.019 37 N CA 0.903 53.927 53.050 -0.045 0.000 0.856 37 N CB -0.087 38.395 38.487 -0.008 0.000 0.993 37 N HN 0.193 nan 8.380 nan 0.000 0.426 38 I N 1.202 121.698 120.570 -0.123 0.000 2.179 38 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 38 I C 2.067 178.118 176.117 -0.109 0.000 1.088 38 I CA 0.894 62.131 61.300 -0.105 0.000 1.357 38 I CB -0.260 37.644 38.000 -0.160 0.000 1.051 38 I HN 0.021 nan 8.210 nan 0.000 0.409 39 I N 0.664 121.072 120.570 -0.270 0.000 2.163 39 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 39 I C 2.518 178.588 176.117 -0.078 0.000 1.085 39 I CA 1.604 62.754 61.300 -0.249 0.000 1.347 39 I CB -0.559 37.162 38.000 -0.466 0.000 1.044 39 I HN 0.164 nan 8.210 nan 0.000 0.408 40 K N 0.277 120.630 120.400 -0.078 0.000 2.063 40 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 40 K C 2.162 178.846 176.600 0.140 0.000 1.048 40 K CA 2.014 58.301 56.287 0.000 0.000 0.928 40 K CB -0.371 32.125 32.500 -0.006 0.000 0.713 40 K HN 0.378 nan 8.250 nan 0.000 0.442 41 T N 1.056 115.707 114.554 0.162 0.000 2.668 41 T HA -0.132 4.218 4.350 -0.000 0.000 0.262 41 T C 2.043 176.972 174.700 0.381 0.000 1.045 41 T CA 1.381 63.652 62.100 0.284 0.000 1.152 41 T CB -0.345 68.610 68.868 0.144 0.000 0.864 41 T HN 0.324 nan 8.240 nan 0.000 0.419 42 A N 0.770 123.757 122.820 0.278 0.000 1.917 42 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 42 A C 2.095 179.856 177.584 0.295 0.000 1.182 42 A CA 1.968 54.182 52.037 0.295 0.000 0.633 42 A CB -1.306 17.770 19.000 0.127 0.000 0.819 42 A HN 0.598 nan 8.150 nan 0.000 0.448 43 Y N 0.260 120.606 120.300 0.077 0.000 2.241 43 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 43 Y C 2.458 178.356 175.900 -0.004 0.000 1.166 43 Y CA 1.534 59.648 58.100 0.024 0.000 1.203 43 Y CB -0.574 37.877 38.460 -0.014 0.000 0.977 43 Y HN 0.419 nan 8.280 nan 0.000 0.529 44 C N -0.669 118.648 119.300 0.030 0.000 2.456 44 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 44 C C 1.841 176.577 174.990 -0.422 0.000 1.427 44 C CA 0.602 59.464 59.018 -0.260 0.000 1.778 44 C CB -1.836 25.673 27.740 -0.385 0.000 1.842 44 C HN 0.496 nan 8.230 nan 0.000 0.531 45 F N -0.433 119.552 119.950 0.058 0.000 2.653 45 F HA 0.343 4.869 4.527 -0.000 0.000 0.304 45 F C 1.705 177.509 175.800 0.006 0.000 1.092 45 F CA -0.191 57.850 58.000 0.068 0.000 1.279 45 F CB -0.617 38.452 39.000 0.115 0.000 1.044 45 F HN 0.101 nan 8.300 nan 0.000 0.564 46 I N 0.037 120.637 120.570 0.050 0.000 2.208 46 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 46 I C 1.179 177.295 176.117 -0.002 0.000 1.097 46 I CA 1.222 62.513 61.300 -0.015 0.000 1.363 46 I CB -0.429 37.488 38.000 -0.137 0.000 1.051 46 I HN 0.097 nan 8.210 nan 0.000 0.413 47 T N -0.625 113.915 114.554 -0.024 0.000 2.829 47 T HA 0.387 4.736 4.350 -0.000 0.000 0.282 47 T C -2.501 172.236 174.700 0.061 0.000 0.990 47 T CA -2.295 59.807 62.100 0.005 0.000 1.028 47 T CB 1.251 70.099 68.868 -0.033 0.000 0.951 47 T HN -0.146 nan 8.240 nan 0.000 0.460 48 P HA 0.203 nan 4.420 nan 0.000 0.264 48 P C -0.449 176.934 177.300 0.138 0.000 1.183 48 P CA 0.118 63.307 63.100 0.148 0.000 0.763 48 P CB 0.600 32.358 31.700 0.097 0.000 0.807 49 S N 1.531 117.380 115.700 0.249 0.000 2.537 49 S HA 0.494 4.963 4.470 -0.000 0.000 0.270 49 S C -0.330 174.504 174.600 0.389 0.000 1.142 49 S CA -0.565 57.750 58.200 0.192 0.000 0.870 49 S CB 0.932 64.128 63.200 -0.006 0.000 1.112 49 S HN 0.468 nan 8.310 nan 0.000 0.466 50 S N 3.143 119.011 115.700 0.281 0.000 2.608 50 S HA 0.256 4.726 4.470 -0.000 0.000 0.261 50 S C 0.887 175.770 174.600 0.472 0.000 1.314 50 S CA -0.224 58.205 58.200 0.382 0.000 0.992 50 S CB -0.001 63.329 63.200 0.216 0.000 0.935 50 S HN 0.951 nan 8.310 nan 0.000 0.564 51 Y N 1.686 122.213 120.300 0.379 0.000 2.128 51 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 51 Y C 2.799 178.761 175.900 0.104 0.000 1.154 51 Y CA 2.558 60.777 58.100 0.199 0.000 1.149 51 Y CB -0.996 37.388 38.460 -0.126 0.000 0.976 51 Y HN 0.919 nan 8.280 nan 0.000 0.505 52 T N -2.062 112.585 114.554 0.155 0.000 2.896 52 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 52 T C 2.058 176.676 174.700 -0.137 0.000 1.050 52 T CA 0.833 62.925 62.100 -0.014 0.000 1.140 52 T CB -0.898 68.019 68.868 0.082 0.000 0.877 52 T HN 0.333 nan 8.240 nan 0.000 0.457 53 A N 1.572 124.354 122.820 -0.063 0.000 2.015 53 A HA 0.428 4.748 4.320 -0.000 0.000 0.219 53 A C 2.676 180.146 177.584 -0.190 0.000 1.163 53 A CA 1.569 53.547 52.037 -0.098 0.000 0.646 53 A CB -1.128 17.850 19.000 -0.036 0.000 0.806 53 A HN 0.722 nan 8.150 nan 0.000 0.448 54 A N -0.530 122.146 122.820 -0.240 0.000 1.935 54 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 54 A C 2.041 179.248 177.584 -0.628 0.000 1.178 54 A CA 1.301 53.119 52.037 -0.366 0.000 0.640 54 A CB -0.554 18.182 19.000 -0.440 0.000 0.825 54 A HN 0.671 nan 8.150 nan 0.000 0.447 55 L N 0.401 120.998 121.223 -1.043 0.000 1.990 55 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 55 L C 2.150 178.586 176.870 -0.723 0.000 1.072 55 L CA 2.595 56.526 54.840 -1.514 0.000 0.755 55 L CB -0.745 40.618 42.059 -1.159 0.000 0.889 55 L HN 0.505 nan 8.230 nan 0.000 0.432 56 E N -0.890 119.046 120.200 -0.439 0.000 2.038 56 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 56 E C 1.948 178.417 176.600 -0.218 0.000 1.000 56 E CA 2.157 58.401 56.400 -0.261 0.000 0.803 56 E CB -0.320 29.273 29.700 -0.179 0.000 0.750 56 E HN 0.607 nan 8.360 nan 0.000 0.448 57 T N 0.960 115.384 114.554 -0.217 0.000 2.929 57 T HA -0.024 4.326 4.350 -0.000 0.000 0.271 57 T C 0.684 175.314 174.700 -0.116 0.000 1.085 57 T CA 0.716 62.730 62.100 -0.144 0.000 1.125 57 T CB -0.036 68.750 68.868 -0.137 0.000 0.874 57 T HN 0.150 nan 8.240 nan 0.000 0.494 58 A N 2.618 125.333 122.820 -0.175 0.000 2.327 58 A HA 0.403 4.722 4.320 -0.000 0.000 0.283 58 A C 0.549 178.072 177.584 -0.101 0.000 1.127 58 A CA -0.716 51.264 52.037 -0.094 0.000 0.810 58 A CB 0.125 19.099 19.000 -0.044 0.000 1.066 58 A HN 0.434 nan 8.150 nan 0.000 0.492 59 N N 2.578 121.248 118.700 -0.049 0.000 3.083 59 N HA 0.378 5.117 4.740 -0.000 0.000 0.260 59 N C -0.795 174.701 175.510 -0.024 0.000 1.163 59 N CA -0.057 52.965 53.050 -0.047 0.000 1.060 59 N CB -0.217 38.247 38.487 -0.039 0.000 1.345 59 N HN 0.644 nan 8.380 nan 0.000 0.515 60 I N -2.114 118.440 120.570 -0.026 0.000 2.908 60 I HA 0.508 4.678 4.170 -0.000 0.000 0.300 60 I C -2.870 173.254 176.117 0.011 0.000 1.385 60 I CA -2.354 58.956 61.300 0.016 0.000 1.004 60 I CB 1.448 39.497 38.000 0.081 0.000 1.309 60 I HN -0.030 nan 8.210 nan 0.000 0.449 61 P HA 0.189 nan 4.420 nan 0.000 0.262 61 P C 0.899 178.244 177.300 0.075 0.000 1.182 61 P CA 0.519 63.640 63.100 0.036 0.000 0.761 61 P CB 0.781 32.505 31.700 0.039 0.000 0.795 62 E N 3.251 123.485 120.200 0.056 0.000 2.070 62 E HA -0.276 4.073 4.350 -0.000 0.000 0.197 62 E C 2.184 178.890 176.600 0.177 0.000 1.004 62 E CA 2.590 59.052 56.400 0.103 0.000 0.805 62 E CB -1.564 28.176 29.700 0.066 0.000 0.744 62 E HN 0.533 nan 8.360 nan 0.000 0.451 63 K N 1.239 121.712 120.400 0.122 0.000 2.074 63 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 63 K C 2.077 178.754 176.600 0.129 0.000 1.048 63 K CA 1.981 58.337 56.287 0.115 0.000 0.926 63 K CB -0.992 31.553 32.500 0.074 0.000 0.713 63 K HN 0.582 nan 8.250 nan 0.000 0.444 64 D N -1.104 119.371 120.400 0.124 0.000 2.149 64 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 64 D C 1.801 178.196 176.300 0.158 0.000 0.972 64 D CA 1.019 55.087 54.000 0.114 0.000 0.835 64 D CB -0.241 40.611 40.800 0.087 0.000 0.966 64 D HN 0.454 nan 8.370 nan 0.000 0.476 65 F N 1.608 121.593 119.950 0.058 0.000 2.134 65 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 65 F C 2.553 178.455 175.800 0.170 0.000 1.097 65 F CA 1.306 59.349 58.000 0.072 0.000 1.264 65 F CB -0.222 38.762 39.000 -0.026 0.000 1.001 65 F HN -0.178 nan 8.300 nan 0.000 0.479 66 S N 0.520 116.395 115.700 0.292 0.000 2.353 66 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 66 S C 2.021 176.733 174.600 0.187 0.000 1.035 66 S CA 1.873 60.250 58.200 0.294 0.000 1.025 66 S CB -0.588 62.775 63.200 0.271 0.000 0.902 66 S HN 0.522 nan 8.310 nan 0.000 0.440 67 N N 0.880 119.657 118.700 0.128 0.000 2.061 67 N HA -0.103 4.637 4.740 -0.000 0.000 0.193 67 N C 2.002 177.563 175.510 0.086 0.000 1.030 67 N CA 1.649 54.755 53.050 0.093 0.000 0.856 67 N CB -1.227 37.297 38.487 0.063 0.000 1.023 67 N HN 0.468 nan 8.380 nan 0.000 0.424 68 C N 0.278 119.603 119.300 0.041 0.000 2.425 68 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 68 C C 2.553 177.554 174.990 0.018 0.000 1.280 68 C CA -0.069 58.963 59.018 0.023 0.000 1.744 68 C CB -1.457 26.268 27.740 -0.025 0.000 1.989 68 C HN 0.393 nan 8.230 nan 0.000 0.491 69 F N 1.851 121.641 119.950 -0.266 0.000 2.102 69 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 69 F C 2.630 178.316 175.800 -0.190 0.000 1.105 69 F CA 1.626 59.433 58.000 -0.321 0.000 1.239 69 F CB -0.377 38.398 39.000 -0.375 0.000 0.991 69 F HN 0.082 nan 8.300 nan 0.000 0.474 70 R N -0.824 119.705 120.500 0.049 0.000 2.096 70 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 70 R C 2.258 178.476 176.300 -0.136 0.000 1.127 70 R CA 1.679 57.746 56.100 -0.054 0.000 0.968 70 R CB -0.910 29.425 30.300 0.058 0.000 0.861 70 R HN 0.426 nan 8.270 nan 0.000 0.440 71 F N 1.525 121.374 119.950 -0.168 0.000 2.102 71 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 71 F C 1.867 177.534 175.800 -0.221 0.000 1.105 71 F CA 1.465 59.372 58.000 -0.154 0.000 1.239 71 F CB -0.200 38.764 39.000 -0.060 0.000 0.991 71 F HN -0.122 nan 8.300 nan 0.000 0.474 72 L N 0.218 121.331 121.223 -0.184 0.000 2.093 72 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 72 L C 2.571 179.136 176.870 -0.509 0.000 1.085 72 L CA 1.530 56.215 54.840 -0.260 0.000 0.755 72 L CB -0.692 41.293 42.059 -0.124 0.000 0.904 72 L HN 0.121 nan 8.230 nan 0.000 0.435 73 K N 0.353 120.368 120.400 -0.641 0.000 2.057 73 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 73 K C 1.954 178.201 176.600 -0.588 0.000 1.050 73 K CA 1.331 57.246 56.287 -0.621 0.000 0.935 73 K CB 0.088 32.132 32.500 -0.761 0.000 0.715 73 K HN 0.295 nan 8.250 nan 0.000 0.439 74 E N 0.204 120.021 120.200 -0.638 0.000 2.077 74 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 74 E C 1.333 177.213 176.600 -1.199 0.000 0.989 74 E CA 0.880 56.834 56.400 -0.743 0.000 0.800 74 E CB 0.062 29.447 29.700 -0.524 0.000 0.746 74 E HN 0.341 nan 8.360 nan 0.000 0.452 75 N N 0.036 118.009 118.700 -1.210 0.000 2.398 75 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 75 N C -0.435 174.369 175.510 -1.177 0.000 1.122 75 N CA 0.326 52.528 53.050 -1.415 0.000 0.866 75 N CB 0.333 37.631 38.487 -1.982 0.000 0.970 75 N HN 0.084 nan 8.380 nan 0.000 0.462 76 F N -1.596 118.036 119.950 -0.529 0.000 3.057 76 F HA -0.240 4.287 4.527 -0.000 0.000 0.287 76 F C 0.699 176.504 175.800 0.009 0.000 0.834 76 F CA -0.148 57.725 58.000 -0.211 0.000 1.147 76 F CB -2.808 36.123 39.000 -0.115 0.000 1.245 76 F HN -0.004 nan 8.300 nan 0.000 0.509 77 F N 0.363 120.305 119.950 -0.013 0.000 2.259 77 F HA 0.143 4.670 4.527 -0.001 0.000 0.298 77 F C 1.744 177.473 175.800 -0.119 0.000 1.088 77 F CA 0.547 58.519 58.000 -0.046 0.000 1.358 77 F CB -0.346 38.581 39.000 -0.122 0.000 1.040 77 F HN 0.149 nan 8.300 nan 0.000 0.505 78 I N -0.161 120.393 120.570 -0.026 0.000 2.493 78 I HA 0.591 4.761 4.170 -0.000 0.000 0.298 78 I C -0.474 175.633 176.117 -0.017 0.000 0.998 78 I CA -1.181 60.043 61.300 -0.127 0.000 1.137 78 I CB 2.088 39.800 38.000 -0.481 0.000 1.310 78 I HN -0.024 nan 8.210 nan 0.000 0.445 79 I N 1.753 122.379 120.570 0.093 0.000 2.934 79 I HA 0.703 4.872 4.170 -0.000 0.000 0.306 79 I C -2.811 173.354 176.117 0.080 0.000 1.110 79 I CA -2.821 58.576 61.300 0.162 0.000 1.019 79 I CB 1.950 40.107 38.000 0.262 0.000 1.227 79 I HN 0.272 nan 8.210 nan 0.000 0.434 80 P HA 0.026 nan 4.420 nan 0.000 0.263 80 P C 0.891 177.990 177.300 -0.334 0.000 1.175 80 P CA 0.434 63.247 63.100 -0.478 0.000 0.761 80 P CB 0.745 31.881 31.700 -0.941 0.000 0.794 81 G N 3.515 112.172 108.800 -0.239 0.000 2.448 81 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 81 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 81 G C 1.095 175.974 174.900 -0.036 0.000 1.127 81 G CA 0.217 45.274 45.100 -0.073 0.000 0.766 81 G HN 0.620 nan 8.290 nan 0.000 0.552 82 E N 0.268 120.405 120.200 -0.104 0.000 2.338 82 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 82 E C 1.084 177.796 176.600 0.186 0.000 1.007 82 E CA 0.521 56.928 56.400 0.012 0.000 0.849 82 E CB -0.440 29.252 29.700 -0.012 0.000 0.774 82 E HN 0.510 nan 8.360 nan 0.000 0.506 83 Y N 1.188 121.500 120.300 0.020 0.000 2.502 83 Y HA 0.214 4.764 4.550 -0.000 0.000 0.295 83 Y C 0.697 176.643 175.900 0.077 0.000 1.193 83 Y CA -0.718 57.396 58.100 0.023 0.000 1.295 83 Y CB -0.918 37.551 38.460 0.014 0.000 1.059 83 Y HN 0.058 nan 8.280 nan 0.000 0.514 84 N N 0.812 119.650 118.700 0.230 0.000 2.430 84 N HA 0.305 5.045 4.740 -0.000 0.000 0.298 84 N C -0.661 174.962 175.510 0.189 0.000 1.130 84 N CA -0.285 52.886 53.050 0.202 0.000 0.894 84 N CB 0.810 39.384 38.487 0.145 0.000 1.209 84 N HN -0.056 nan 8.380 nan 0.000 0.503 91 R N 1.984 122.248 120.500 -0.393 0.000 2.148 91 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 91 R C 0.121 176.141 176.300 -0.466 0.000 1.103 91 R CA 1.345 57.163 56.100 -0.470 0.000 0.983 91 R CB -0.311 29.619 30.300 -0.616 0.000 0.874 91 R HN 0.450 nan 8.270 nan 0.000 0.451 92 Y N 2.026 122.209 120.300 -0.195 0.000 2.583 92 Y HA 0.199 4.749 4.550 -0.000 0.000 0.294 92 Y C 2.134 177.854 175.900 -0.301 0.000 1.170 92 Y CA -0.206 57.793 58.100 -0.168 0.000 1.265 92 Y CB 0.118 38.562 38.460 -0.027 0.000 1.119 92 Y HN 0.218 nan 8.280 nan 0.000 0.522 93 S N 0.279 115.840 115.700 -0.232 0.000 2.370 93 S HA -0.254 4.215 4.470 -0.000 0.000 0.226 93 S C 1.999 176.604 174.600 0.008 0.000 1.033 93 S CA 1.212 59.296 58.200 -0.193 0.000 1.011 93 S CB -0.142 62.977 63.200 -0.135 0.000 0.852 93 S HN 0.451 nan 8.310 nan 0.000 0.457 94 R N 1.431 121.937 120.500 0.009 0.000 2.148 94 R HA 0.192 4.531 4.340 -0.000 0.000 0.223 94 R C 2.422 178.733 176.300 0.018 0.000 1.088 94 R CA 1.377 57.497 56.100 0.033 0.000 0.985 94 R CB -0.460 29.848 30.300 0.012 0.000 0.880 94 R HN 0.614 nan 8.270 nan 0.000 0.451 95 N N -0.413 118.293 118.700 0.011 0.000 2.188 95 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 95 N C 1.068 176.389 175.510 -0.316 0.000 1.018 95 N CA 0.763 53.712 53.050 -0.168 0.000 0.858 95 N CB -0.044 38.430 38.487 -0.021 0.000 0.989 95 N HN 0.053 nan 8.380 nan 0.000 0.426 96 F N 1.857 121.708 119.950 -0.164 0.000 2.126 96 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 96 F C 2.181 177.953 175.800 -0.047 0.000 1.096 96 F CA 0.752 58.748 58.000 -0.007 0.000 1.255 96 F CB -0.785 38.280 39.000 0.108 0.000 0.997 96 F HN 0.015 nan 8.300 nan 0.000 0.479 97 L N -1.164 120.163 121.223 0.174 0.000 2.046 97 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 97 L C 2.499 179.289 176.870 -0.134 0.000 1.077 97 L CA 1.779 56.705 54.840 0.143 0.000 0.747 97 L CB -0.906 41.287 42.059 0.224 0.000 0.896 97 L HN 0.197 nan 8.230 nan 0.000 0.432 98 H N -0.449 118.466 119.070 -0.258 0.000 2.290 98 H HA -0.234 4.321 4.556 -0.000 0.000 0.298 98 H C 2.169 177.345 175.328 -0.254 0.000 1.087 98 H CA 2.238 58.112 56.048 -0.290 0.000 1.291 98 H CB -0.219 29.345 29.762 -0.329 0.000 1.369 98 H HN 0.186 nan 8.280 nan 0.000 0.492 99 Y N 0.869 120.973 120.300 -0.326 0.000 2.128 99 Y HA -0.225 4.324 4.550 -0.000 0.000 0.284 99 Y C 2.847 178.514 175.900 -0.389 0.000 1.154 99 Y CA 1.431 59.185 58.100 -0.577 0.000 1.149 99 Y CB -1.069 37.014 38.460 -0.628 0.000 0.976 99 Y HN 0.374 nan 8.280 nan 0.000 0.505 100 Q N -0.034 119.683 119.800 -0.137 0.000 2.077 100 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 100 Q C 2.465 178.341 176.000 -0.206 0.000 0.989 100 Q CA 2.350 58.114 55.803 -0.066 0.000 0.853 100 Q CB -0.471 28.386 28.738 0.198 0.000 0.907 100 Q HN 0.601 nan 8.270 nan 0.000 0.418 101 S N -0.594 114.735 115.700 -0.618 0.000 2.465 101 S HA -0.171 4.298 4.470 -0.000 0.000 0.241 101 S C 1.292 175.558 174.600 -0.557 0.000 1.000 101 S CA 0.929 58.633 58.200 -0.826 0.000 0.964 101 S CB -0.260 62.251 63.200 -1.148 0.000 0.763 101 S HN 0.404 nan 8.310 nan 0.000 0.512 102 Y N 1.401 121.475 120.300 -0.377 0.000 2.457 102 Y HA 0.414 4.964 4.550 -0.001 0.000 0.263 102 Y C 1.792 177.163 175.900 -0.882 0.000 1.164 102 Y CA -0.155 57.721 58.100 -0.374 0.000 1.274 102 Y CB 0.193 38.568 38.460 -0.143 0.000 1.097 102 Y HN 0.414 nan 8.280 nan 0.000 0.523 103 G N 0.310 108.557 108.800 -0.920 0.000 2.142 103 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.225 103 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.225 103 G C 0.008 174.605 174.900 -0.505 0.000 1.015 103 G CA -0.000 44.376 45.100 -1.206 0.000 0.716 103 G HN 0.584 nan 8.290 nan 0.000 0.508 104 A N -0.496 122.098 122.820 -0.376 0.000 2.311 104 A HA 0.766 5.086 4.320 -0.000 0.000 0.334 104 A C 0.274 177.434 177.584 -0.706 0.000 1.139 104 A CA -0.467 51.329 52.037 -0.402 0.000 0.830 104 A CB 0.893 19.718 19.000 -0.291 0.000 1.234 104 A HN 0.509 nan 8.150 nan 0.000 0.483 105 N N 1.874 120.024 118.700 -0.917 0.000 2.405 105 N HA 0.169 4.909 4.740 -0.000 0.000 0.260 105 N C -1.595 173.512 175.510 -0.672 0.000 1.152 105 N CA -1.997 50.389 53.050 -1.108 0.000 0.948 105 N CB 1.073 39.057 38.487 -0.839 0.000 1.111 105 N HN 0.272 nan 8.380 nan 0.000 0.485 106 P HA -0.146 nan 4.420 nan 0.000 0.216 106 P C 1.397 178.130 177.300 -0.945 0.000 1.150 106 P CA 0.803 63.406 63.100 -0.828 0.000 0.837 106 P CB 0.398 31.456 31.700 -1.069 0.000 0.786 107 V N 0.420 119.962 119.914 -0.620 0.000 2.332 107 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 107 V C 2.819 178.766 176.094 -0.245 0.000 1.055 107 V CA 1.679 63.814 62.300 -0.275 0.000 1.038 107 V CB -1.299 30.477 31.823 -0.078 0.000 0.651 107 V HN 0.027 nan 8.190 nan 0.000 0.450 108 L N -0.578 120.470 121.223 -0.292 0.000 2.056 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 108 L C 2.471 179.161 176.870 -0.301 0.000 1.078 108 L CA 1.034 55.725 54.840 -0.248 0.000 0.749 108 L CB -0.595 41.322 42.059 -0.237 0.000 0.901 108 L HN 0.199 nan 8.230 nan 0.000 0.433 109 V N -0.498 119.144 119.914 -0.453 0.000 2.343 109 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 109 V C 2.434 178.240 176.094 -0.481 0.000 1.051 109 V CA 1.790 63.751 62.300 -0.565 0.000 1.036 109 V CB -0.485 30.695 31.823 -1.071 0.000 0.654 109 V HN 0.423 nan 8.190 nan 0.000 0.451 110 Q N 0.279 119.828 119.800 -0.420 0.000 2.124 110 Q HA -0.215 4.124 4.340 -0.000 0.000 0.202 110 Q C 2.034 177.946 176.000 -0.146 0.000 0.977 110 Q CA 2.036 57.710 55.803 -0.215 0.000 0.850 110 Q CB -0.543 28.207 28.738 0.020 0.000 0.901 110 Q HN 0.714 nan 8.270 nan 0.000 0.429 111 D N -0.506 119.817 120.400 -0.127 0.000 2.144 111 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 111 D C 1.295 177.540 176.300 -0.092 0.000 0.978 111 D CA 0.948 54.900 54.000 -0.080 0.000 0.833 111 D CB 0.208 40.967 40.800 -0.067 0.000 0.961 111 D HN 0.267 nan 8.370 nan 0.000 0.470 112 K N 0.047 120.368 120.400 -0.131 0.000 2.097 112 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 112 K C 2.406 178.948 176.600 -0.097 0.000 1.049 112 K CA 0.578 56.793 56.287 -0.120 0.000 0.933 112 K CB 0.054 32.461 32.500 -0.155 0.000 0.717 112 K HN 0.243 nan 8.250 nan 0.000 0.442 113 L N 0.983 122.136 121.223 -0.117 0.000 2.109 113 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 113 L C 2.860 179.695 176.870 -0.057 0.000 1.086 113 L CA 1.475 56.265 54.840 -0.083 0.000 0.760 113 L CB -0.692 41.298 42.059 -0.114 0.000 0.910 113 L HN 0.165 nan 8.230 nan 0.000 0.437 114 K N -0.230 120.131 120.400 -0.064 0.000 2.283 114 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 114 K C 1.490 178.086 176.600 -0.007 0.000 1.048 114 K CA 1.475 57.746 56.287 -0.027 0.000 0.948 114 K CB -0.654 31.839 32.500 -0.012 0.000 0.742 114 K HN 0.397 nan 8.250 nan 0.000 0.458 115 N N -0.322 118.368 118.700 -0.016 0.000 2.203 115 N HA 0.223 4.963 4.740 -0.000 0.000 0.207 115 N C 0.028 175.540 175.510 0.003 0.000 1.130 115 N CA 0.452 53.498 53.050 -0.006 0.000 0.861 115 N CB 0.874 39.351 38.487 -0.017 0.000 1.005 115 N HN 0.533 nan 8.380 nan 0.000 0.507 116 A N 0.881 123.705 122.820 0.008 0.000 2.264 116 A HA 0.489 4.808 4.320 -0.000 0.000 0.304 116 A C 0.170 177.785 177.584 0.051 0.000 1.100 116 A CA -0.402 51.654 52.037 0.031 0.000 0.839 116 A CB 1.151 20.172 19.000 0.035 0.000 1.121 116 A HN 0.092 nan 8.150 nan 0.000 0.496 117 K N 1.187 121.632 120.400 0.076 0.000 2.507 117 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 117 K C -1.920 174.752 176.600 0.120 0.000 0.943 117 K CA -0.401 55.938 56.287 0.087 0.000 0.808 117 K CB 1.700 34.253 32.500 0.088 0.000 1.142 117 K HN 0.431 nan 8.250 nan 0.000 0.426 118 V N 3.997 123.975 119.914 0.106 0.000 2.495 118 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 118 V C -0.397 175.753 176.094 0.093 0.000 1.031 118 V CA -1.003 61.372 62.300 0.126 0.000 0.871 118 V CB 1.757 33.643 31.823 0.106 0.000 0.988 118 V HN 0.536 nan 8.190 nan 0.000 0.432 119 V N 5.763 125.744 119.914 0.112 0.000 2.383 119 V HA 0.367 4.486 4.120 -0.000 0.000 0.275 119 V C 0.002 176.068 176.094 -0.047 0.000 1.036 119 V CA -0.389 61.884 62.300 -0.046 0.000 0.889 119 V CB 1.466 33.098 31.823 -0.317 0.000 0.985 119 V HN 0.581 nan 8.190 nan 0.000 0.459 120 I N 6.615 127.145 120.570 -0.066 0.000 2.276 120 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 120 I C -0.102 175.956 176.117 -0.098 0.000 1.109 120 I CA -0.409 60.865 61.300 -0.044 0.000 1.229 120 I CB 0.936 38.928 38.000 -0.013 0.000 1.452 120 I HN 0.396 nan 8.210 nan 0.000 0.497 121 L N 6.771 127.919 121.223 -0.124 0.000 2.375 121 L HA 0.618 4.958 4.340 -0.000 0.000 0.276 121 L C 0.427 177.249 176.870 -0.080 0.000 1.162 121 L CA 0.220 54.960 54.840 -0.167 0.000 0.991 121 L CB -0.116 41.792 42.059 -0.250 0.000 1.315 121 L HN 0.767 nan 8.230 nan 0.000 0.431 122 G N 3.138 111.905 108.800 -0.054 0.000 3.435 122 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 122 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 122 G C -0.201 174.709 174.900 0.016 0.000 1.189 122 G CA -0.460 44.635 45.100 -0.009 0.000 1.069 122 G HN 0.568 nan 8.290 nan 0.000 0.508 123 C N 3.370 122.693 119.300 0.039 0.000 2.395 123 C HA 0.640 5.099 4.460 -0.000 0.000 0.315 123 C C 1.924 176.975 174.990 0.102 0.000 1.399 123 C CA 0.102 59.159 59.018 0.065 0.000 1.788 123 C CB -0.882 26.910 27.740 0.087 0.000 2.564 123 C HN 1.135 nan 8.230 nan 0.000 0.552 124 G N 0.857 109.710 108.800 0.088 0.000 2.735 124 G HA2 0.406 4.365 3.960 -0.000 0.000 0.192 124 G HA3 0.406 4.365 3.960 -0.000 0.000 0.192 124 G C 1.324 176.263 174.900 0.065 0.000 1.547 124 G CA 0.593 45.756 45.100 0.105 0.000 1.080 124 G HN 0.393 nan 8.290 nan 0.000 0.569 125 G N -0.374 108.481 108.800 0.091 0.000 2.446 125 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 125 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 125 G C 1.649 176.617 174.900 0.114 0.000 1.168 125 G CA 1.074 46.225 45.100 0.085 0.000 0.771 125 G HN 0.333 nan 8.290 nan 0.000 0.551 126 I N 1.730 122.373 120.570 0.121 0.000 2.113 126 I HA -0.093 4.077 4.170 -0.000 0.000 0.238 126 I C 3.152 179.322 176.117 0.089 0.000 1.070 126 I CA 1.536 62.903 61.300 0.111 0.000 1.332 126 I CB -1.668 36.400 38.000 0.114 0.000 1.044 126 I HN 0.251 nan 8.210 nan 0.000 0.402 127 G N 1.224 110.061 108.800 0.062 0.000 2.469 127 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.220 127 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.220 127 G C 1.543 176.444 174.900 0.001 0.000 1.136 127 G CA 0.820 45.941 45.100 0.033 0.000 0.759 127 G HN 0.424 nan 8.290 nan 0.000 0.562 128 N N -0.405 118.274 118.700 -0.034 0.000 2.069 128 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 128 N C 1.901 177.321 175.510 -0.150 0.000 1.031 128 N CA 1.098 54.055 53.050 -0.154 0.000 0.852 128 N CB -0.251 38.071 38.487 -0.275 0.000 1.018 128 N HN 0.416 nan 8.380 nan 0.000 0.423 129 H N 0.143 119.164 119.070 -0.082 0.000 2.372 129 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 129 H C 2.275 177.579 175.328 -0.039 0.000 1.065 129 H CA 0.686 56.695 56.048 -0.064 0.000 1.364 129 H CB 0.158 29.884 29.762 -0.061 0.000 1.406 129 H HN 0.003 nan 8.280 nan 0.000 0.521 130 V N 1.312 121.279 119.914 0.088 0.000 2.287 130 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 130 V C 2.828 178.938 176.094 0.027 0.000 1.053 130 V CA 2.118 64.449 62.300 0.052 0.000 1.027 130 V CB -0.725 31.131 31.823 0.055 0.000 0.646 130 V HN 0.531 nan 8.190 nan 0.000 0.447 131 S N 0.959 116.665 115.700 0.009 0.000 2.368 131 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 131 S C 1.994 176.588 174.600 -0.009 0.000 1.030 131 S CA 1.834 60.035 58.200 0.002 0.000 0.999 131 S CB -0.865 62.331 63.200 -0.007 0.000 0.844 131 S HN 0.481 nan 8.310 nan 0.000 0.459 132 V N 1.322 121.209 119.914 -0.045 0.000 2.343 132 V HA -0.089 4.030 4.120 -0.000 0.000 0.247 132 V C 2.477 178.564 176.094 -0.012 0.000 1.051 132 V CA 1.652 63.923 62.300 -0.048 0.000 1.036 132 V CB -1.248 30.511 31.823 -0.107 0.000 0.654 132 V HN 0.486 nan 8.190 nan 0.000 0.451 133 I N 0.008 120.578 120.570 -0.002 0.000 2.142 133 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 133 I C 2.607 178.749 176.117 0.041 0.000 1.078 133 I CA 1.768 63.080 61.300 0.020 0.000 1.343 133 I CB -0.404 37.609 38.000 0.023 0.000 1.046 133 I HN 0.228 nan 8.210 nan 0.000 0.405 134 L N 0.513 121.761 121.223 0.041 0.000 2.042 134 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 134 L C 2.887 179.792 176.870 0.058 0.000 1.076 134 L CA 1.501 56.372 54.840 0.053 0.000 0.749 134 L CB -0.852 41.239 42.059 0.052 0.000 0.893 134 L HN 0.286 nan 8.230 nan 0.000 0.432 135 A N 0.342 123.193 122.820 0.052 0.000 1.877 135 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 135 A C 2.376 180.022 177.584 0.103 0.000 1.186 135 A CA 2.401 54.476 52.037 0.063 0.000 0.620 135 A CB -0.999 18.026 19.000 0.041 0.000 0.822 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 T N -3.624 110.987 114.554 0.096 0.000 3.055 136 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 136 T C 1.593 176.442 174.700 0.249 0.000 1.111 136 T CA 1.375 63.557 62.100 0.138 0.000 1.118 136 T CB -0.157 68.754 68.868 0.071 0.000 0.909 136 T HN 0.191 nan 8.240 nan 0.000 0.501 137 S N 0.455 116.259 115.700 0.173 0.000 2.593 137 S HA 0.424 4.894 4.470 -0.000 0.000 0.217 137 S C 1.657 176.225 174.600 -0.053 0.000 0.966 137 S CA 0.323 58.604 58.200 0.134 0.000 0.914 137 S CB -0.387 62.872 63.200 0.098 0.000 0.776 137 S HN 0.971 nan 8.310 nan 0.000 0.523 138 G N 1.710 110.540 108.800 0.050 0.000 2.136 138 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 138 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 138 G C 0.082 174.954 174.900 -0.047 0.000 0.989 138 G CA -0.484 44.579 45.100 -0.062 0.000 0.682 138 G HN 0.443 nan 8.290 nan 0.000 0.522 139 I N 1.827 122.397 120.570 0.001 0.000 2.845 139 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 139 I C 2.055 178.192 176.117 0.032 0.000 1.202 139 I CA 1.450 62.761 61.300 0.017 0.000 1.406 139 I CB 0.131 38.155 38.000 0.041 0.000 1.383 139 I HN 0.187 nan 8.210 nan 0.000 0.549 140 G N 7.076 115.890 108.800 0.025 0.000 2.446 140 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 140 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 140 G C 0.572 175.496 174.900 0.039 0.000 1.168 140 G CA 0.281 45.401 45.100 0.034 0.000 0.771 140 G HN 0.673 nan 8.290 nan 0.000 0.551 141 E N -0.601 119.623 120.200 0.040 0.000 2.234 141 E HA 0.594 4.944 4.350 -0.000 0.000 0.266 141 E C -1.274 175.352 176.600 0.044 0.000 0.877 141 E CA -0.460 55.965 56.400 0.041 0.000 0.758 141 E CB 2.472 32.197 29.700 0.042 0.000 1.170 141 E HN 0.104 nan 8.360 nan 0.000 0.415 142 I N 3.409 124.000 120.570 0.036 0.000 2.498 142 I HA 0.359 4.528 4.170 -0.000 0.000 0.290 142 I C -0.974 175.153 176.117 0.017 0.000 1.032 142 I CA -0.914 60.405 61.300 0.032 0.000 1.073 142 I CB 1.608 39.626 38.000 0.030 0.000 1.251 142 I HN 0.367 nan 8.210 nan 0.000 0.426 143 I N 6.934 127.507 120.570 0.004 0.000 2.390 143 I HA 0.304 4.473 4.170 -0.000 0.000 0.283 143 I C -0.369 175.722 176.117 -0.044 0.000 1.016 143 I CA -0.111 61.176 61.300 -0.021 0.000 1.151 143 I CB 1.045 39.024 38.000 -0.036 0.000 1.293 143 I HN 0.278 nan 8.210 nan 0.000 0.458 144 L N 7.094 128.300 121.223 -0.030 0.000 2.315 144 L HA 0.464 4.803 4.340 -0.000 0.000 0.283 144 L C -0.303 176.536 176.870 -0.052 0.000 1.089 144 L CA -0.073 54.749 54.840 -0.029 0.000 0.833 144 L CB 0.227 42.286 42.059 0.001 0.000 1.170 144 L HN 0.469 nan 8.230 nan 0.000 0.442 145 I N 3.815 124.338 120.570 -0.078 0.000 2.390 145 I HA 0.416 4.586 4.170 -0.000 0.000 0.283 145 I C -0.731 175.345 176.117 -0.068 0.000 1.016 145 I CA -0.051 61.189 61.300 -0.100 0.000 1.151 145 I CB 1.247 39.137 38.000 -0.184 0.000 1.293 145 I HN 0.595 nan 8.210 nan 0.000 0.458 146 D N 4.143 124.519 120.400 -0.041 0.000 2.734 146 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 146 D C -0.848 175.443 176.300 -0.013 0.000 1.222 146 D CA -0.329 53.661 54.000 -0.017 0.000 0.761 146 D CB 1.951 42.759 40.800 0.013 0.000 1.569 146 D HN 0.348 nan 8.370 nan 0.000 0.477 147 N N 1.385 120.079 118.700 -0.010 0.000 2.204 147 N HA 0.111 4.851 4.740 -0.000 0.000 0.219 147 N C -0.958 174.544 175.510 -0.014 0.000 1.151 147 N CA -0.124 52.918 53.050 -0.013 0.000 0.867 147 N CB 0.473 38.953 38.487 -0.011 0.000 1.043 147 N HN 0.271 nan 8.380 nan 0.000 0.516 148 D N 0.331 120.726 120.400 -0.008 0.000 2.312 148 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 148 D C 0.021 176.300 176.300 -0.036 0.000 1.086 148 D CA 0.118 54.110 54.000 -0.014 0.000 0.948 148 D CB 0.927 41.729 40.800 0.005 0.000 1.162 148 D HN 0.055 nan 8.370 nan 0.000 0.446 149 Q N -0.041 119.728 119.800 -0.052 0.000 2.248 149 Q HA 0.527 4.867 4.340 -0.000 0.000 0.263 149 Q C -0.426 175.502 176.000 -0.120 0.000 1.007 149 Q CA -0.579 55.169 55.803 -0.093 0.000 0.877 149 Q CB 1.718 30.409 28.738 -0.078 0.000 1.315 149 Q HN 0.344 nan 8.270 nan 0.000 0.454 150 I N 1.640 122.079 120.570 -0.219 0.000 2.471 150 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 150 I C 0.238 176.281 176.117 -0.124 0.000 1.079 150 I CA 0.290 61.431 61.300 -0.265 0.000 1.398 150 I CB 0.515 38.188 38.000 -0.546 0.000 1.403 150 I HN 0.431 nan 8.210 nan 0.000 0.530 151 E N 4.325 124.497 120.200 -0.048 0.000 2.263 151 E HA 0.170 4.520 4.350 -0.000 0.000 0.264 151 E C 0.513 177.118 176.600 0.009 0.000 0.923 151 E CA -0.732 55.656 56.400 -0.019 0.000 0.802 151 E CB 1.060 30.756 29.700 -0.006 0.000 1.228 151 E HN 0.609 nan 8.360 nan 0.000 0.417 152 N N 0.464 119.168 118.700 0.006 0.000 2.272 152 N HA -0.187 4.552 4.740 -0.000 0.000 0.185 152 N C 1.303 176.833 175.510 0.032 0.000 1.014 152 N CA 2.037 55.098 53.050 0.018 0.000 0.870 152 N CB -0.658 37.834 38.487 0.008 0.000 0.975 152 N HN 0.520 nan 8.380 nan 0.000 0.433 153 T N -2.566 112.006 114.554 0.030 0.000 3.055 153 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 153 T C 1.429 176.161 174.700 0.054 0.000 1.111 153 T CA 0.725 62.845 62.100 0.033 0.000 1.118 153 T CB -0.573 68.308 68.868 0.021 0.000 0.909 153 T HN 0.337 nan 8.240 nan 0.000 0.501 154 N N 1.195 119.946 118.700 0.084 0.000 2.331 154 N HA 0.133 4.873 4.740 -0.000 0.000 0.180 154 N C 1.453 177.037 175.510 0.123 0.000 1.019 154 N CA 0.525 53.656 53.050 0.134 0.000 0.881 154 N CB -0.348 38.289 38.487 0.250 0.000 0.972 154 N HN 0.351 nan 8.380 nan 0.000 0.435 155 L N 0.723 122.009 121.223 0.105 0.000 2.456 155 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 155 L C 2.311 179.206 176.870 0.043 0.000 1.148 155 L CA 0.762 55.655 54.840 0.088 0.000 0.825 155 L CB -0.873 41.234 42.059 0.079 0.000 0.937 155 L HN 0.362 nan 8.230 nan 0.000 0.450 156 T N -2.749 111.824 114.554 0.031 0.000 2.995 156 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 156 T C 1.813 176.500 174.700 -0.021 0.000 1.091 156 T CA 0.817 62.920 62.100 0.006 0.000 1.128 156 T CB 0.069 68.943 68.868 0.011 0.000 0.891 156 T HN 0.391 nan 8.240 nan 0.000 0.492 157 R N -0.007 120.488 120.500 -0.009 0.000 2.551 157 R HA 0.299 4.639 4.340 -0.000 0.000 0.202 157 R C 0.802 177.121 176.300 0.031 0.000 0.861 157 R CA -0.160 55.932 56.100 -0.013 0.000 1.018 157 R CB 0.209 30.484 30.300 -0.042 0.000 1.435 157 R HN 0.268 nan 8.270 nan 0.000 0.659 158 Q N 1.959 121.738 119.800 -0.036 0.000 2.837 158 Q HA 0.087 4.426 4.340 -0.000 0.000 0.235 158 Q C 0.786 176.586 176.000 -0.333 0.000 1.348 158 Q CA -0.137 55.527 55.803 -0.232 0.000 0.990 158 Q CB 1.166 29.740 28.738 -0.273 0.000 1.570 158 Q HN 0.048 nan 8.270 nan 0.000 0.575 159 V N 2.249 122.011 119.914 -0.254 0.000 2.828 159 V HA -0.228 3.892 4.120 -0.000 0.000 0.260 159 V C 1.226 177.181 176.094 -0.231 0.000 1.101 159 V CA 1.468 63.642 62.300 -0.209 0.000 1.123 159 V CB 0.051 31.727 31.823 -0.245 0.000 0.704 159 V HN 0.638 nan 8.190 nan 0.000 0.493 160 L N -0.640 120.357 121.223 -0.377 0.000 2.418 160 L HA 0.210 4.549 4.340 -0.000 0.000 0.218 160 L C 0.558 177.447 176.870 0.031 0.000 1.125 160 L CA 0.858 55.561 54.840 -0.227 0.000 0.835 160 L CB -0.597 41.295 42.059 -0.278 0.000 0.953 160 L HN 0.180 nan 8.230 nan 0.000 0.454 161 F N -1.321 118.612 119.950 -0.029 0.000 2.379 161 F HA 0.510 5.037 4.527 -0.000 0.000 0.332 161 F C 0.939 176.729 175.800 -0.016 0.000 1.096 161 F CA -1.283 56.706 58.000 -0.018 0.000 1.105 161 F CB 0.680 39.673 39.000 -0.012 0.000 1.189 161 F HN -0.289 nan 8.300 nan 0.000 0.515 162 S N 0.769 116.582 115.700 0.188 0.000 2.648 162 S HA 0.276 4.746 4.470 -0.000 0.000 0.305 162 S C 0.951 175.587 174.600 0.059 0.000 1.094 162 S CA -0.761 57.493 58.200 0.091 0.000 0.983 162 S CB 1.802 65.036 63.200 0.056 0.000 1.101 162 S HN 0.632 nan 8.310 nan 0.000 0.514 163 E N 0.930 121.152 120.200 0.037 0.000 2.130 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 163 E C 0.672 177.272 176.600 0.000 0.000 0.998 163 E CA 1.337 57.748 56.400 0.018 0.000 0.806 163 E CB -0.059 29.650 29.700 0.014 0.000 0.738 163 E HN 0.546 nan 8.360 nan 0.000 0.459 164 D N 0.361 120.762 120.400 0.001 0.000 2.348 164 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 164 D C 0.944 177.227 176.300 -0.028 0.000 0.970 164 D CA 0.673 54.666 54.000 -0.011 0.000 0.889 164 D CB 0.050 40.847 40.800 -0.005 0.000 0.912 164 D HN 0.064 nan 8.370 nan 0.000 0.524 165 D N -0.445 119.932 120.400 -0.038 0.000 2.348 165 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 165 D C 0.535 176.751 176.300 -0.141 0.000 0.998 165 D CA -0.009 53.935 54.000 -0.093 0.000 0.873 165 D CB 0.137 40.867 40.800 -0.116 0.000 0.925 165 D HN 0.057 nan 8.370 nan 0.000 0.524 166 V N 0.558 120.412 119.914 -0.099 0.000 2.509 166 V HA 0.288 4.408 4.120 -0.000 0.000 0.297 166 V C 1.397 177.437 176.094 -0.091 0.000 1.014 166 V CA 1.652 63.894 62.300 -0.098 0.000 1.127 166 V CB 0.296 32.088 31.823 -0.051 0.000 0.925 166 V HN 0.548 nan 8.190 nan 0.000 0.480 167 G N 5.025 113.760 108.800 -0.108 0.000 2.307 167 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 167 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 167 G C 0.361 175.201 174.900 -0.099 0.000 1.005 167 G CA 0.165 45.214 45.100 -0.085 0.000 0.634 167 G HN 0.704 nan 8.290 nan 0.000 0.496 168 K N 0.929 121.250 120.400 -0.130 0.000 2.120 168 K HA 0.370 4.690 4.320 -0.000 0.000 0.245 168 K C 0.099 176.606 176.600 -0.156 0.000 1.024 168 K CA -0.629 55.580 56.287 -0.130 0.000 0.906 168 K CB 0.255 32.674 32.500 -0.135 0.000 1.051 168 K HN 0.184 nan 8.250 nan 0.000 0.491 169 N N 1.929 120.558 118.700 -0.118 0.000 2.492 169 N HA -0.022 4.718 4.740 -0.000 0.000 0.260 169 N C 0.709 176.134 175.510 -0.143 0.000 1.215 169 N CA 0.254 53.242 53.050 -0.103 0.000 0.923 169 N CB 0.861 39.314 38.487 -0.057 0.000 1.092 169 N HN 0.418 nan 8.380 nan 0.000 0.448 170 K N 0.620 120.951 120.400 -0.115 0.000 2.002 170 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 170 K C 1.889 178.543 176.600 0.091 0.000 1.048 170 K CA 1.830 58.085 56.287 -0.054 0.000 0.930 170 K CB -0.305 32.264 32.500 0.114 0.000 0.714 170 K HN 0.711 nan 8.250 nan 0.000 0.438 171 T N -0.582 114.006 114.554 0.056 0.000 2.803 171 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 171 T C 1.856 176.580 174.700 0.041 0.000 1.052 171 T CA 1.514 63.646 62.100 0.053 0.000 1.136 171 T CB -0.159 68.720 68.868 0.018 0.000 0.864 171 T HN 0.368 nan 8.240 nan 0.000 0.467 172 E N 0.728 120.935 120.200 0.012 0.000 2.047 172 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 172 E C 2.179 178.795 176.600 0.025 0.000 0.987 172 E CA 1.281 57.683 56.400 0.004 0.000 0.799 172 E CB -0.148 29.538 29.700 -0.023 0.000 0.752 172 E HN 0.448 nan 8.360 nan 0.000 0.449 173 V N 1.464 121.396 119.914 0.030 0.000 2.453 173 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 173 V C 2.437 178.636 176.094 0.176 0.000 1.048 173 V CA 1.345 63.696 62.300 0.084 0.000 1.049 173 V CB -0.402 31.437 31.823 0.026 0.000 0.672 173 V HN 0.329 nan 8.190 nan 0.000 0.457 174 I N 0.214 120.925 120.570 0.234 0.000 2.127 174 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 174 I C 2.608 178.770 176.117 0.074 0.000 1.075 174 I CA 2.194 63.586 61.300 0.154 0.000 1.334 174 I CB -0.498 37.582 38.000 0.133 0.000 1.040 174 I HN 0.290 nan 8.210 nan 0.000 0.405 175 K N 1.602 122.037 120.400 0.059 0.000 2.034 175 K HA -0.269 4.051 4.320 -0.000 0.000 0.214 175 K C 2.260 178.879 176.600 0.031 0.000 1.051 175 K CA 2.429 58.737 56.287 0.036 0.000 0.931 175 K CB -0.140 32.376 32.500 0.026 0.000 0.715 175 K HN 0.343 nan 8.250 nan 0.000 0.446 176 R N -0.138 120.382 120.500 0.034 0.000 2.148 176 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 176 R C 1.763 178.079 176.300 0.025 0.000 1.088 176 R CA 1.183 57.298 56.100 0.026 0.000 0.985 176 R CB -0.147 30.166 30.300 0.021 0.000 0.880 176 R HN 0.151 nan 8.270 nan 0.000 0.451 177 E N 1.362 121.584 120.200 0.035 0.000 2.107 177 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 177 E C 2.105 178.709 176.600 0.007 0.000 0.982 177 E CA 0.917 57.331 56.400 0.023 0.000 0.809 177 E CB -0.145 29.573 29.700 0.031 0.000 0.756 177 E HN 0.398 nan 8.360 nan 0.000 0.459 178 L N 0.153 121.382 121.223 0.010 0.000 2.017 178 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 178 L C 2.350 179.228 176.870 0.013 0.000 1.073 178 L CA 0.683 55.528 54.840 0.008 0.000 0.745 178 L CB -0.466 41.601 42.059 0.014 0.000 0.894 178 L HN 0.144 nan 8.230 nan 0.000 0.432 179 L N -0.026 121.207 121.223 0.016 0.000 2.083 179 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 179 L C 2.483 179.359 176.870 0.009 0.000 1.083 179 L CA 1.637 56.486 54.840 0.015 0.000 0.752 179 L CB -0.796 41.273 42.059 0.016 0.000 0.899 179 L HN 0.159 nan 8.230 nan 0.000 0.433 180 K N -0.979 119.425 120.400 0.006 0.000 2.209 180 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 180 K C 2.168 178.765 176.600 -0.005 0.000 1.048 180 K CA 1.163 57.450 56.287 0.001 0.000 0.940 180 K CB -0.035 32.465 32.500 0.001 0.000 0.729 180 K HN 0.302 nan 8.250 nan 0.000 0.451 181 R N -0.343 120.155 120.500 -0.003 0.000 2.128 181 R HA 0.062 4.402 4.340 -0.000 0.000 0.211 181 R C 0.503 176.802 176.300 -0.003 0.000 1.067 181 R CA 0.388 56.484 56.100 -0.007 0.000 1.010 181 R CB 0.268 30.563 30.300 -0.009 0.000 0.922 181 R HN -0.021 nan 8.270 nan 0.000 0.457 182 N N -0.109 118.599 118.700 0.013 0.000 2.581 182 N HA 0.024 4.764 4.740 -0.000 0.000 0.279 182 N C -0.429 175.099 175.510 0.030 0.000 1.124 182 N CA -0.115 52.951 53.050 0.027 0.000 0.833 182 N CB 1.690 40.217 38.487 0.067 0.000 1.338 182 N HN -0.022 nan 8.380 nan 0.000 0.533 183 S N 1.536 117.246 115.700 0.018 0.000 2.603 183 S HA 0.075 4.544 4.470 -0.000 0.000 0.220 183 S C 0.728 175.346 174.600 0.030 0.000 0.967 183 S CA 0.231 58.442 58.200 0.019 0.000 0.920 183 S CB -0.011 63.194 63.200 0.009 0.000 0.773 183 S HN 0.597 nan 8.310 nan 0.000 0.529 184 E N 1.146 121.373 120.200 0.046 0.000 2.489 184 E HA 0.241 4.591 4.350 -0.000 0.000 0.193 184 E C 0.548 177.187 176.600 0.066 0.000 1.057 184 E CA -0.037 56.399 56.400 0.060 0.000 0.866 184 E CB -0.009 29.745 29.700 0.089 0.000 0.916 184 E HN 0.807 nan 8.360 nan 0.000 0.500 185 I N -2.007 118.599 120.570 0.060 0.000 2.750 185 I HA 0.415 4.585 4.170 -0.000 0.000 0.308 185 I C -0.089 176.052 176.117 0.040 0.000 1.016 185 I CA -1.174 60.159 61.300 0.055 0.000 1.098 185 I CB 1.975 40.011 38.000 0.061 0.000 1.279 185 I HN -0.261 nan 8.210 nan 0.000 0.454 186 S N 3.908 119.630 115.700 0.036 0.000 2.433 186 S HA 0.715 5.185 4.470 -0.000 0.000 0.310 186 S C -0.623 173.993 174.600 0.028 0.000 1.097 186 S CA -0.561 57.657 58.200 0.029 0.000 1.103 186 S CB 1.317 64.534 63.200 0.027 0.000 0.992 186 S HN 0.558 nan 8.310 nan 0.000 0.469 187 V N 3.629 123.557 119.914 0.023 0.000 2.459 187 V HA 0.576 4.695 4.120 -0.000 0.000 0.295 187 V C 0.074 176.177 176.094 0.015 0.000 1.029 187 V CA -0.495 61.817 62.300 0.020 0.000 0.874 187 V CB 1.767 33.603 31.823 0.021 0.000 0.985 187 V HN 1.025 nan 8.190 nan 0.000 0.438 188 S N 3.483 119.189 115.700 0.010 0.000 2.621 188 S HA 0.668 5.138 4.470 -0.000 0.000 0.302 188 S C -0.745 173.853 174.600 -0.004 0.000 1.093 188 S CA -0.857 57.345 58.200 0.004 0.000 1.017 188 S CB 1.610 64.811 63.200 0.003 0.000 1.077 188 S HN 0.803 nan 8.310 nan 0.000 0.517 189 E N 1.069 121.264 120.200 -0.008 0.000 2.234 189 E HA 0.508 4.858 4.350 -0.000 0.000 0.266 189 E C -1.297 175.289 176.600 -0.023 0.000 0.877 189 E CA -0.415 55.977 56.400 -0.014 0.000 0.758 189 E CB 1.835 31.531 29.700 -0.007 0.000 1.170 189 E HN 0.393 nan 8.360 nan 0.000 0.415 190 I N 2.037 122.585 120.570 -0.038 0.000 2.382 190 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 190 I C -0.032 176.059 176.117 -0.044 0.000 1.007 190 I CA -0.800 60.473 61.300 -0.045 0.000 1.142 190 I CB 1.671 39.630 38.000 -0.068 0.000 1.289 190 I HN 0.620 nan 8.210 nan 0.000 0.453 191 A N 8.368 131.169 122.820 -0.032 0.000 3.026 191 A HA 0.379 4.699 4.320 -0.000 0.000 0.272 191 A C -0.369 177.197 177.584 -0.030 0.000 1.782 191 A CA 0.223 52.244 52.037 -0.027 0.000 1.451 191 A CB -0.343 18.644 19.000 -0.021 0.000 1.081 191 A HN 0.565 nan 8.150 nan 0.000 0.611 192 L N 2.022 123.222 121.223 -0.039 0.000 2.470 192 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 192 L C -1.726 175.121 176.870 -0.037 0.000 0.964 192 L CA -0.468 54.346 54.840 -0.042 0.000 0.839 192 L CB 1.954 43.972 42.059 -0.068 0.000 1.276 192 L HN 0.408 nan 8.230 nan 0.000 0.403 193 N N 4.161 122.855 118.700 -0.010 0.000 2.399 193 N HA 0.474 5.214 4.740 -0.000 0.000 0.295 193 N C -0.494 175.036 175.510 0.034 0.000 1.048 193 N CA -0.329 52.730 53.050 0.016 0.000 0.886 193 N CB 2.124 40.637 38.487 0.042 0.000 1.185 193 N HN 0.481 nan 8.380 nan 0.000 0.487 194 I N 2.822 123.416 120.570 0.040 0.000 2.347 194 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 194 I C 1.257 177.484 176.117 0.183 0.000 1.090 194 I CA 0.117 61.462 61.300 0.075 0.000 1.314 194 I CB 0.193 38.221 38.000 0.046 0.000 1.423 194 I HN 0.374 nan 8.210 nan 0.000 0.503 195 N N 3.999 122.819 118.700 0.199 0.000 2.397 195 N HA 0.138 4.878 4.740 -0.000 0.000 0.190 195 N C -0.292 175.434 175.510 0.361 0.000 1.099 195 N CA 0.255 53.460 53.050 0.259 0.000 0.876 195 N CB 0.721 39.321 38.487 0.188 0.000 1.143 195 N HN 0.513 nan 8.380 nan 0.000 0.468 196 D N -0.508 120.010 120.400 0.197 0.000 2.575 196 D HA 0.074 4.714 4.640 -0.000 0.000 0.236 196 D C 0.365 176.463 176.300 -0.336 0.000 1.075 196 D CA -0.618 53.357 54.000 -0.042 0.000 0.860 196 D CB 2.112 42.896 40.800 -0.027 0.000 1.475 196 D HN -0.071 nan 8.370 nan 0.000 0.474 197 Y N 1.834 121.509 120.300 -1.041 0.000 2.151 197 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 197 Y C 2.505 178.203 175.900 -0.336 0.000 1.166 197 Y CA 2.686 60.225 58.100 -0.934 0.000 1.163 197 Y CB -0.109 37.711 38.460 -1.067 0.000 0.974 197 Y HN 0.484 nan 8.280 nan 0.000 0.511 198 T N -2.908 111.612 114.554 -0.057 0.000 2.977 198 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 198 T C 1.466 176.157 174.700 -0.014 0.000 1.105 198 T CA 1.331 63.471 62.100 0.067 0.000 1.116 198 T CB -0.450 68.450 68.868 0.053 0.000 0.878 198 T HN 0.340 nan 8.240 nan 0.000 0.509 199 D N 1.416 121.750 120.400 -0.110 0.000 2.218 199 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 199 D C 1.984 178.160 176.300 -0.207 0.000 0.976 199 D CA 0.615 54.549 54.000 -0.110 0.000 0.853 199 D CB -0.290 40.461 40.800 -0.081 0.000 0.939 199 D HN 0.411 nan 8.370 nan 0.000 0.481 200 L N 0.407 121.391 121.223 -0.398 0.000 2.131 200 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 200 L C 2.224 178.717 176.870 -0.629 0.000 1.092 200 L CA 0.973 55.393 54.840 -0.700 0.000 0.759 200 L CB -0.449 40.869 42.059 -1.234 0.000 0.903 200 L HN 0.191 nan 8.230 nan 0.000 0.435 201 H N 0.425 119.321 119.070 -0.290 0.000 2.560 201 H HA -0.096 4.459 4.556 -0.000 0.000 0.283 201 H C 1.620 176.950 175.328 0.002 0.000 1.028 201 H CA 0.918 56.978 56.048 0.020 0.000 1.221 201 H CB 0.148 29.971 29.762 0.102 0.000 1.363 201 H HN 0.447 nan 8.280 nan 0.000 0.594 202 K N 0.553 120.954 120.400 0.002 0.000 2.400 202 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 202 K C 0.437 176.997 176.600 -0.066 0.000 1.033 202 K CA 0.040 56.317 56.287 -0.017 0.000 1.021 202 K CB 0.944 33.417 32.500 -0.044 0.000 0.808 202 K HN -0.090 nan 8.250 nan 0.000 0.505 203 V N 5.228 125.057 119.914 -0.141 0.000 2.427 203 V HA 0.097 4.217 4.120 -0.000 0.000 0.268 203 V C -1.940 174.176 176.094 0.036 0.000 1.046 203 V CA -1.833 60.326 62.300 -0.234 0.000 0.970 203 V CB 0.313 31.708 31.823 -0.713 0.000 1.001 203 V HN 0.120 nan 8.190 nan 0.000 0.476 204 P HA 0.082 nan 4.420 nan 0.000 0.270 204 P C -0.074 177.426 177.300 0.334 0.000 1.223 204 P CA -0.255 62.939 63.100 0.156 0.000 0.785 204 P CB 0.845 32.596 31.700 0.085 0.000 0.923 205 E N 0.141 120.508 120.200 0.279 0.000 2.398 205 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 205 E C -0.646 176.117 176.600 0.272 0.000 1.046 205 E CA -0.246 56.320 56.400 0.278 0.000 0.908 205 E CB 0.319 30.113 29.700 0.157 0.000 0.963 205 E HN 0.565 nan 8.360 nan 0.000 0.431 206 A N 3.443 126.433 122.820 0.283 0.000 2.610 206 A HA 0.185 4.505 4.320 -0.000 0.000 0.291 206 A C 0.099 177.799 177.584 0.193 0.000 1.086 206 A CA -0.622 51.566 52.037 0.251 0.000 0.677 206 A CB 1.219 20.429 19.000 0.349 0.000 1.278 206 A HN 0.759 nan 8.150 nan 0.000 0.414 207 D N -0.320 120.186 120.400 0.177 0.000 2.190 207 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 207 D C 0.354 176.805 176.300 0.252 0.000 0.992 207 D CA 2.452 56.570 54.000 0.196 0.000 0.854 207 D CB 0.225 41.131 40.800 0.178 0.000 0.936 207 D HN 0.488 nan 8.370 nan 0.000 0.462 208 I N -1.358 119.354 120.570 0.237 0.000 2.800 208 I HA 0.134 4.304 4.170 -0.000 0.000 0.294 208 I C -1.788 174.564 176.117 0.392 0.000 1.538 208 I CA -0.792 60.624 61.300 0.192 0.000 1.010 208 I CB 1.747 39.800 38.000 0.088 0.000 1.381 208 I HN -0.276 nan 8.210 nan 0.000 0.462 209 W N 6.002 127.355 121.300 0.089 0.000 2.478 209 W HA 0.571 5.231 4.660 -0.000 0.000 0.318 209 W C -0.687 175.886 176.519 0.090 0.000 1.062 209 W CA -1.004 56.391 57.345 0.084 0.000 1.210 209 W CB 1.554 31.066 29.460 0.085 0.000 1.325 209 W HN 0.023 nan 8.180 nan 0.000 0.496 210 V N 5.127 125.187 119.914 0.243 0.000 2.348 210 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 210 V C -0.157 176.011 176.094 0.124 0.000 1.037 210 V CA -0.882 61.517 62.300 0.166 0.000 0.872 210 V CB 0.686 32.573 31.823 0.106 0.000 1.002 210 V HN 0.221 nan 8.190 nan 0.000 0.464 211 V N 4.820 124.825 119.914 0.151 0.000 2.318 211 V HA 0.381 4.501 4.120 -0.000 0.000 0.271 211 V C 0.795 176.917 176.094 0.046 0.000 1.030 211 V CA 0.265 62.612 62.300 0.078 0.000 0.844 211 V CB 1.113 32.980 31.823 0.073 0.000 1.015 211 V HN 0.986 nan 8.190 nan 0.000 0.460 212 S N 2.563 118.273 115.700 0.018 0.000 2.847 212 S HA 0.408 4.877 4.470 -0.000 0.000 0.254 212 S C 0.639 175.234 174.600 -0.007 0.000 1.039 212 S CA 0.307 58.515 58.200 0.013 0.000 1.113 212 S CB 0.572 63.799 63.200 0.045 0.000 1.092 212 S HN 0.920 nan 8.310 nan 0.000 0.620 213 A N 2.599 125.408 122.820 -0.019 0.000 2.450 213 A HA 0.484 4.804 4.320 -0.000 0.000 0.255 213 A C 0.804 178.370 177.584 -0.030 0.000 1.096 213 A CA 0.056 52.086 52.037 -0.011 0.000 0.778 213 A CB 0.184 19.176 19.000 -0.013 0.000 1.031 213 A HN 0.511 nan 8.150 nan 0.000 0.494 214 D N 0.837 121.236 120.400 -0.002 0.000 2.363 214 D HA 0.067 4.706 4.640 -0.000 0.000 0.214 214 D C 0.125 176.457 176.300 0.054 0.000 1.093 214 D CA 0.200 54.195 54.000 -0.010 0.000 0.837 214 D CB -0.274 40.516 40.800 -0.018 0.000 0.948 214 D HN 0.625 nan 8.370 nan 0.000 0.507 215 H N 0.415 119.465 119.070 -0.034 0.000 2.489 215 H HA 0.499 5.055 4.556 -0.000 0.000 0.343 215 H C -2.574 172.711 175.328 -0.072 0.000 1.086 215 H CA -1.577 54.459 56.048 -0.021 0.000 1.198 215 H CB 1.859 31.630 29.762 0.015 0.000 1.490 215 H HN -0.216 nan 8.280 nan 0.000 0.504 216 P HA 0.017 nan 4.420 nan 0.000 0.277 216 P C 0.771 177.880 177.300 -0.317 0.000 1.276 216 P CA -0.458 62.189 63.100 -0.755 0.000 0.788 216 P CB 0.447 31.720 31.700 -0.711 0.000 1.114 217 F N 0.174 119.985 119.950 -0.231 0.000 2.225 217 F HA -0.209 4.318 4.527 -0.001 0.000 0.302 217 F C 0.956 176.636 175.800 -0.200 0.000 1.068 217 F CA 1.720 59.655 58.000 -0.108 0.000 1.327 217 F CB -1.483 37.557 39.000 0.068 0.000 1.043 217 F HN 0.194 nan 8.300 nan 0.000 0.506 218 N N 0.991 118.842 118.700 -1.415 0.000 2.328 218 N HA 0.014 4.754 4.740 -0.000 0.000 0.247 218 N C 1.070 175.978 175.510 -1.003 0.000 1.165 218 N CA 0.074 52.297 53.050 -1.378 0.000 0.873 218 N CB -0.226 37.141 38.487 -1.867 0.000 1.125 218 N HN 0.448 nan 8.380 nan 0.000 0.513 219 L N 0.350 121.147 121.223 -0.710 0.000 2.083 219 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 219 L C 1.902 178.583 176.870 -0.315 0.000 1.083 219 L CA 1.152 55.712 54.840 -0.467 0.000 0.752 219 L CB -0.516 41.370 42.059 -0.288 0.000 0.899 219 L HN 0.207 nan 8.230 nan 0.000 0.433 220 I N 0.003 120.346 120.570 -0.379 0.000 2.315 220 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 220 I C 1.970 177.855 176.117 -0.387 0.000 1.117 220 I CA 1.551 62.593 61.300 -0.431 0.000 1.404 220 I CB -0.597 37.020 38.000 -0.640 0.000 1.071 220 I HN 0.429 nan 8.210 nan 0.000 0.419 221 N N -0.484 118.023 118.700 -0.321 0.000 2.084 221 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 221 N C 1.483 177.054 175.510 0.103 0.000 1.030 221 N CA 1.709 54.692 53.050 -0.112 0.000 0.849 221 N CB -0.547 37.869 38.487 -0.118 0.000 1.012 221 N HN 0.333 nan 8.380 nan 0.000 0.423 222 W N 1.144 122.390 121.300 -0.089 0.000 2.335 222 W HA -0.027 4.633 4.660 -0.000 0.000 0.311 222 W C 2.195 178.711 176.519 -0.005 0.000 1.213 222 W CA 0.324 57.708 57.345 0.065 0.000 1.274 222 W CB -1.146 28.331 29.460 0.029 0.000 1.148 222 W HN -0.113 nan 8.180 nan 0.000 0.498 223 V N 0.614 120.569 119.914 0.068 0.000 2.295 223 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 223 V C 2.137 178.084 176.094 -0.246 0.000 1.049 223 V CA 2.290 64.525 62.300 -0.108 0.000 1.024 223 V CB -1.160 30.502 31.823 -0.267 0.000 0.648 223 V HN 0.187 nan 8.190 nan 0.000 0.447 224 N N 0.515 119.033 118.700 -0.302 0.000 2.025 224 N HA -0.243 4.497 4.740 -0.000 0.000 0.194 224 N C 1.917 177.361 175.510 -0.111 0.000 1.044 224 N CA 2.140 55.041 53.050 -0.250 0.000 0.851 224 N CB -0.323 38.125 38.487 -0.065 0.000 1.036 224 N HN 0.404 nan 8.380 nan 0.000 0.422 225 K N -0.861 119.559 120.400 0.034 0.000 2.001 225 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 225 K C 2.168 178.834 176.600 0.110 0.000 1.050 225 K CA 1.778 58.122 56.287 0.094 0.000 0.934 225 K CB -0.636 31.977 32.500 0.189 0.000 0.718 225 K HN 0.374 nan 8.250 nan 0.000 0.443 226 Y N 0.941 121.287 120.300 0.076 0.000 2.151 226 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 226 Y C 2.326 178.126 175.900 -0.166 0.000 1.166 226 Y CA 1.974 60.037 58.100 -0.062 0.000 1.163 226 Y CB -0.366 37.913 38.460 -0.302 0.000 0.974 226 Y HN 0.228 nan 8.280 nan 0.000 0.511 227 C N -1.479 117.764 119.300 -0.095 0.000 2.467 227 C HA -0.056 4.404 4.460 -0.000 0.000 0.279 227 C C 2.738 177.672 174.990 -0.093 0.000 1.347 227 C CA 0.699 59.606 59.018 -0.186 0.000 1.748 227 C CB -1.020 26.613 27.740 -0.178 0.000 1.977 227 C HN 0.496 nan 8.230 nan 0.000 0.501 228 V N 1.363 121.194 119.914 -0.138 0.000 2.255 228 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 228 V C 3.037 179.119 176.094 -0.021 0.000 1.051 228 V CA 2.769 65.050 62.300 -0.033 0.000 1.018 228 V CB -1.180 30.594 31.823 -0.082 0.000 0.641 228 V HN 0.615 nan 8.190 nan 0.000 0.445 229 R N 0.071 120.508 120.500 -0.104 0.000 2.073 229 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 229 R C 2.208 178.403 176.300 -0.175 0.000 1.134 229 R CA 2.027 58.051 56.100 -0.128 0.000 0.952 229 R CB -1.596 28.613 30.300 -0.152 0.000 0.850 229 R HN 0.658 nan 8.270 nan 0.000 0.433 230 A N 0.198 122.829 122.820 -0.315 0.000 2.209 230 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 230 A C 0.797 178.291 177.584 -0.150 0.000 1.158 230 A CA 0.609 52.465 52.037 -0.301 0.000 0.742 230 A CB -0.669 18.026 19.000 -0.509 0.000 0.790 230 A HN 0.803 nan 8.150 nan 0.000 0.472 231 N N -1.084 117.569 118.700 -0.079 0.000 2.727 231 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 231 N C -0.221 175.269 175.510 -0.034 0.000 1.048 231 N CA 0.641 53.684 53.050 -0.012 0.000 0.714 231 N CB -0.687 37.788 38.487 -0.019 0.000 0.959 231 N HN 0.680 nan 8.380 nan 0.000 0.544 232 Q N 0.741 120.500 119.800 -0.069 0.000 2.347 232 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 232 Q C -2.719 173.250 176.000 -0.052 0.000 0.980 232 Q CA -1.991 53.702 55.803 -0.182 0.000 0.867 232 Q CB 1.398 29.826 28.738 -0.517 0.000 1.242 232 Q HN -0.012 nan 8.270 nan 0.000 0.453 233 P HA 0.124 nan 4.420 nan 0.000 0.271 233 P C -1.563 175.730 177.300 -0.012 0.000 1.216 233 P CA 0.168 63.222 63.100 -0.076 0.000 0.776 233 P CB 0.137 31.719 31.700 -0.196 0.000 0.881 234 Y N 1.219 121.483 120.300 -0.060 0.000 2.625 234 Y HA 0.781 5.331 4.550 -0.000 0.000 0.338 234 Y C -1.772 174.126 175.900 -0.002 0.000 1.123 234 Y CA -1.644 56.458 58.100 0.003 0.000 1.046 234 Y CB 1.218 39.727 38.460 0.082 0.000 1.299 234 Y HN 0.277 nan 8.280 nan 0.000 0.464 235 I N 2.677 123.331 120.570 0.140 0.000 2.533 235 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 235 I C -1.396 174.875 176.117 0.258 0.000 1.056 235 I CA -0.741 60.602 61.300 0.073 0.000 1.057 235 I CB 1.563 39.583 38.000 0.034 0.000 1.240 235 I HN 0.938 nan 8.210 nan 0.000 0.423 236 N N 5.444 124.285 118.700 0.235 0.000 2.498 236 N HA 0.725 5.464 4.740 -0.000 0.000 0.287 236 N C -1.181 174.429 175.510 0.167 0.000 1.097 236 N CA -0.280 52.889 53.050 0.198 0.000 0.973 236 N CB 1.348 39.941 38.487 0.177 0.000 1.153 236 N HN 0.674 nan 8.380 nan 0.000 0.472 237 A N 1.755 124.656 122.820 0.134 0.000 2.520 237 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 237 A C -0.305 177.332 177.584 0.088 0.000 1.051 237 A CA -0.227 51.901 52.037 0.151 0.000 0.690 237 A CB 1.688 20.788 19.000 0.166 0.000 1.281 237 A HN 0.837 nan 8.150 nan 0.000 0.402 238 G N -0.106 108.751 108.800 0.095 0.000 2.512 238 G HA2 0.683 4.642 3.960 -0.000 0.000 0.186 238 G HA3 0.683 4.642 3.960 -0.000 0.000 0.186 238 G C -1.341 173.625 174.900 0.110 0.000 1.189 238 G CA 0.461 45.556 45.100 -0.008 0.000 0.994 238 G HN 2.099 nan 8.290 nan 0.000 0.506 239 Y N -2.243 118.091 120.300 0.057 0.000 2.641 239 Y HA 0.664 5.213 4.550 -0.001 0.000 0.333 239 Y C -1.120 174.804 175.900 0.040 0.000 1.174 239 Y CA -1.492 56.630 58.100 0.038 0.000 1.057 239 Y CB 1.522 40.004 38.460 0.036 0.000 1.322 239 Y HN 0.515 nan 8.280 nan 0.000 0.457 240 V N 3.867 123.875 119.914 0.157 0.000 2.250 240 V HA 0.313 4.433 4.120 -0.000 0.000 0.268 240 V C -0.096 176.093 176.094 0.158 0.000 1.043 240 V CA -0.603 61.762 62.300 0.108 0.000 0.814 240 V CB -0.339 31.470 31.823 -0.023 0.000 1.072 240 V HN 0.935 nan 8.190 nan 0.000 0.451 241 N N 3.536 122.427 118.700 0.319 0.000 1.518 241 N HA -0.286 4.454 4.740 -0.000 0.000 0.146 241 N C 1.132 176.707 175.510 0.108 0.000 0.621 241 N CA 2.220 55.396 53.050 0.210 0.000 1.108 241 N CB -0.691 37.878 38.487 0.138 0.000 1.310 241 N HN 0.858 nan 8.380 nan 0.000 0.457 242 D N 1.445 121.855 120.400 0.017 0.000 2.349 242 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 242 D C 0.421 176.691 176.300 -0.049 0.000 1.029 242 D CA 0.410 54.405 54.000 -0.008 0.000 0.879 242 D CB -0.035 40.744 40.800 -0.036 0.000 0.906 242 D HN 0.484 nan 8.370 nan 0.000 0.528 243 I N 1.258 121.764 120.570 -0.106 0.000 2.339 243 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 243 I C 0.215 176.326 176.117 -0.009 0.000 0.994 243 I CA -1.007 60.165 61.300 -0.214 0.000 1.191 243 I CB 1.855 39.517 38.000 -0.564 0.000 1.343 243 I HN -0.110 nan 8.210 nan 0.000 0.458 244 A N 6.756 129.609 122.820 0.055 0.000 2.363 244 A HA 0.650 4.969 4.320 -0.000 0.000 0.270 244 A C -0.383 177.302 177.584 0.168 0.000 1.121 244 A CA -0.257 51.869 52.037 0.148 0.000 0.800 244 A CB 0.588 19.673 19.000 0.141 0.000 1.052 244 A HN 0.490 nan 8.150 nan 0.000 0.493 245 V N 3.173 123.206 119.914 0.198 0.000 2.588 245 V HA 0.681 4.801 4.120 -0.000 0.000 0.304 245 V C -0.743 175.521 176.094 0.283 0.000 1.042 245 V CA -0.321 62.085 62.300 0.176 0.000 0.877 245 V CB 1.085 32.958 31.823 0.084 0.000 0.996 245 V HN 0.926 nan 8.190 nan 0.000 0.425 246 F N 1.675 121.666 119.950 0.068 0.000 2.613 246 F HA 1.003 5.529 4.527 -0.000 0.000 0.310 246 F C 0.073 175.907 175.800 0.058 0.000 1.085 246 F CA -0.370 57.667 58.000 0.061 0.000 0.945 246 F CB 1.699 40.730 39.000 0.053 0.000 1.298 246 F HN 1.132 nan 8.300 nan 0.000 0.455 247 G N 1.655 110.483 108.800 0.046 0.000 2.746 247 G HA2 0.112 4.072 3.960 -0.000 0.000 0.685 247 G HA3 0.112 4.072 3.960 -0.000 0.000 0.685 247 G C -3.389 171.531 174.900 0.033 0.000 1.350 247 G CA -0.731 44.334 45.100 -0.059 0.000 0.837 247 G HN 0.699 nan 8.290 nan 0.000 0.564 248 P HA 0.475 nan 4.420 nan 0.000 0.276 248 P C -0.428 176.802 177.300 -0.116 0.000 1.252 248 P CA -0.595 62.479 63.100 -0.044 0.000 0.802 248 P CB 1.275 32.970 31.700 -0.007 0.000 1.035 249 L N 3.241 124.377 121.223 -0.145 0.000 2.259 249 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 249 L C -1.063 175.634 176.870 -0.289 0.000 1.051 249 L CA -1.117 53.576 54.840 -0.245 0.000 0.824 249 L CB -0.896 41.047 42.059 -0.193 0.000 1.206 249 L HN 0.248 nan 8.230 nan 0.000 0.429 250 Y N 5.404 125.341 120.300 -0.605 0.000 2.365 250 Y HA 0.573 5.123 4.550 -0.001 0.000 0.340 250 Y C -0.826 174.867 175.900 -0.344 0.000 1.016 250 Y CA -0.434 57.374 58.100 -0.486 0.000 1.196 250 Y CB 0.987 39.038 38.460 -0.682 0.000 1.167 250 Y HN 0.394 nan 8.280 nan 0.000 0.509 251 V N 9.271 128.694 119.914 -0.819 0.000 2.409 251 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 251 V C -2.338 173.221 176.094 -0.891 0.000 1.020 251 V CA -2.369 59.556 62.300 -0.625 0.000 0.848 251 V CB 1.467 33.169 31.823 -0.202 0.000 0.990 251 V HN 0.740 nan 8.190 nan 0.000 0.430 252 P HA 0.214 nan 4.420 nan 0.000 0.261 252 P C 1.016 178.185 177.300 -0.217 0.000 1.203 252 P CA 1.308 64.149 63.100 -0.430 0.000 0.767 252 P CB 0.519 32.138 31.700 -0.136 0.000 0.785 253 G N 3.177 111.890 108.800 -0.144 0.000 2.176 253 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 253 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 253 G C 0.862 175.715 174.900 -0.077 0.000 0.979 253 G CA 0.418 45.476 45.100 -0.071 0.000 0.641 253 G HN 0.529 nan 8.290 nan 0.000 0.530 254 K N -0.630 119.696 120.400 -0.124 0.000 2.412 254 K HA 0.209 4.528 4.320 -0.000 0.000 0.201 254 K C 1.515 178.063 176.600 -0.087 0.000 1.275 254 K CA 0.978 57.210 56.287 -0.093 0.000 0.910 254 K CB 0.436 32.883 32.500 -0.088 0.000 1.346 254 K HN 0.494 nan 8.250 nan 0.000 0.490 255 T N -1.172 113.302 114.554 -0.134 0.000 2.893 255 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 255 T C 0.675 175.371 174.700 -0.006 0.000 0.991 255 T CA -0.727 61.324 62.100 -0.083 0.000 0.950 255 T CB 1.494 70.294 68.868 -0.114 0.000 1.223 255 T HN 0.116 nan 8.240 nan 0.000 0.585 256 G N -1.150 107.674 108.800 0.041 0.000 2.504 256 G HA2 0.494 4.454 3.960 -0.000 0.000 0.288 256 G HA3 0.494 4.454 3.960 -0.000 0.000 0.288 256 G C 0.316 175.354 174.900 0.229 0.000 1.182 256 G CA -0.410 44.752 45.100 0.103 0.000 0.894 256 G HN 1.245 nan 8.290 nan 0.000 0.521 257 C N 0.009 119.433 119.300 0.207 0.000 2.354 257 C HA 0.542 5.002 4.460 -0.000 0.000 0.381 257 C C 1.591 176.655 174.990 0.123 0.000 1.240 257 C CA -0.939 58.170 59.018 0.150 0.000 2.089 257 C CB 0.446 28.168 27.740 -0.029 0.000 2.234 257 C HN 0.751 nan 8.230 nan 0.000 0.544 258 Y N 0.581 120.902 120.300 0.034 0.000 2.256 258 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 258 Y C 2.344 178.257 175.900 0.022 0.000 1.155 258 Y CA 2.505 60.635 58.100 0.049 0.000 1.203 258 Y CB -0.074 38.439 38.460 0.089 0.000 0.980 258 Y HN 0.833 nan 8.280 nan 0.000 0.530 259 E N -1.222 119.042 120.200 0.107 0.000 2.299 259 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 259 E C 2.243 178.839 176.600 -0.007 0.000 0.998 259 E CA 0.622 57.048 56.400 0.045 0.000 0.851 259 E CB -0.584 29.160 29.700 0.074 0.000 0.795 259 E HN 0.470 nan 8.360 nan 0.000 0.492 260 C N 0.883 120.180 119.300 -0.005 0.000 2.376 260 C HA -0.147 4.313 4.460 -0.000 0.000 0.275 260 C C 0.800 175.772 174.990 -0.030 0.000 1.200 260 C CA 0.794 59.808 59.018 -0.007 0.000 1.756 260 C CB -0.535 27.207 27.740 0.004 0.000 2.050 260 C HN 0.332 nan 8.230 nan 0.000 0.460 261 Q N -0.086 119.675 119.800 -0.064 0.000 2.333 261 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 261 Q C -0.302 175.635 176.000 -0.105 0.000 1.012 261 Q CA -0.103 55.658 55.803 -0.070 0.000 0.824 261 Q CB 1.072 29.767 28.738 -0.071 0.000 1.290 261 Q HN 0.445 nan 8.270 nan 0.000 0.449 262 K N 2.214 122.572 120.400 -0.071 0.000 2.111 262 K HA 0.300 4.620 4.320 -0.000 0.000 0.249 262 K C 1.056 177.611 176.600 -0.076 0.000 1.157 262 K CA 0.173 56.417 56.287 -0.071 0.000 1.048 262 K CB -0.926 31.556 32.500 -0.030 0.000 1.498 262 K HN 0.568 nan 8.250 nan 0.000 0.344 263 V N -0.301 119.536 119.914 -0.128 0.000 2.446 263 V HA 0.055 4.174 4.120 -0.000 0.000 0.244 263 V C 1.215 177.275 176.094 -0.057 0.000 1.039 263 V CA 0.894 63.137 62.300 -0.094 0.000 1.045 263 V CB -0.530 31.217 31.823 -0.128 0.000 0.681 263 V HN 0.580 nan 8.190 nan 0.000 0.459 264 V N -0.702 119.174 119.914 -0.063 0.000 2.743 264 V HA 0.878 4.998 4.120 -0.000 0.000 0.301 264 V C 0.296 176.387 176.094 -0.004 0.000 1.057 264 V CA -0.566 61.727 62.300 -0.012 0.000 1.006 264 V CB 0.672 32.519 31.823 0.040 0.000 1.024 264 V HN 0.656 nan 8.190 nan 0.000 0.473 265 A N 2.255 125.068 122.820 -0.012 0.000 2.290 265 A HA 0.582 4.901 4.320 -0.000 0.000 0.310 265 A C -0.240 177.334 177.584 -0.017 0.000 1.202 265 A CA -0.517 51.510 52.037 -0.016 0.000 0.837 265 A CB -0.016 18.964 19.000 -0.033 0.000 1.139 265 A HN 0.971 nan 8.150 nan 0.000 0.509 266 D N 1.613 122.017 120.400 0.006 0.000 2.389 266 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 266 D C 1.147 177.404 176.300 -0.072 0.000 1.128 266 D CA 0.102 54.120 54.000 0.030 0.000 0.884 266 D CB 0.789 41.650 40.800 0.102 0.000 1.194 266 D HN 0.442 nan 8.370 nan 0.000 0.441 267 L N 1.538 122.660 121.223 -0.168 0.000 2.465 267 L HA -0.025 4.315 4.340 -0.000 0.000 0.224 267 L C 0.044 176.458 176.870 -0.759 0.000 1.145 267 L CA 0.843 55.373 54.840 -0.516 0.000 0.834 267 L CB -0.290 41.333 42.059 -0.726 0.000 0.944 267 L HN 0.475 nan 8.230 nan 0.000 0.451 273 E N 0.538 120.763 120.200 0.042 0.000 2.816 273 E HA 0.441 4.791 4.350 -0.000 0.000 0.260 273 E C 1.428 178.084 176.600 0.093 0.000 1.414 273 E CA 0.985 57.414 56.400 0.050 0.000 1.074 273 E CB -0.937 28.783 29.700 0.033 0.000 1.123 273 E HN 1.302 nan 8.360 nan 0.000 0.664 274 N N -1.219 117.543 118.700 0.104 0.000 2.396 274 N HA 0.084 4.824 4.740 -0.000 0.000 0.180 274 N C 2.130 177.700 175.510 0.101 0.000 1.028 274 N CA 2.633 55.802 53.050 0.199 0.000 0.893 274 N CB -0.822 37.756 38.487 0.152 0.000 0.967 274 N HN 1.218 nan 8.380 nan 0.000 0.440 275 I N 0.348 120.928 120.570 0.016 0.000 2.493 275 I HA 0.114 4.284 4.170 -0.000 0.000 0.254 275 I C 2.378 178.451 176.117 -0.074 0.000 1.160 275 I CA 2.172 63.438 61.300 -0.058 0.000 1.445 275 I CB -1.800 36.181 38.000 -0.031 0.000 1.086 275 I HN 0.686 nan 8.210 nan 0.000 0.433 276 D N 0.119 120.522 120.400 0.004 0.000 2.269 276 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 276 D C 1.937 178.267 176.300 0.051 0.000 0.963 276 D CA 1.143 55.160 54.000 0.028 0.000 0.864 276 D CB -0.888 39.946 40.800 0.057 0.000 0.936 276 D HN 0.941 nan 8.370 nan 0.000 0.505 277 H N -0.914 118.165 119.070 0.016 0.000 2.497 277 H HA 0.152 4.708 4.556 -0.000 0.000 0.282 277 H C 1.778 177.119 175.328 0.021 0.000 1.003 277 H CA 0.900 56.958 56.048 0.017 0.000 1.307 277 H CB 0.049 29.815 29.762 0.007 0.000 1.437 277 H HN 0.234 nan 8.280 nan 0.000 0.544 278 K N 0.836 120.845 120.400 -0.652 0.000 2.025 278 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 278 K C 2.431 178.936 176.600 -0.159 0.000 1.049 278 K CA 1.219 57.255 56.287 -0.417 0.000 0.933 278 K CB 0.107 32.358 32.500 -0.415 0.000 0.714 278 K HN 0.205 nan 8.250 nan 0.000 0.438 279 I N 1.990 122.486 120.570 -0.123 0.000 2.151 279 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 279 I C 2.910 179.017 176.117 -0.018 0.000 1.080 279 I CA 2.040 63.298 61.300 -0.070 0.000 1.339 279 I CB -0.574 37.388 38.000 -0.063 0.000 1.039 279 I HN 0.235 nan 8.210 nan 0.000 0.409 280 K N 0.482 120.912 120.400 0.050 0.000 2.026 280 K HA -0.175 4.144 4.320 -0.000 0.000 0.208 280 K C 1.983 178.669 176.600 0.144 0.000 1.048 280 K CA 1.722 58.119 56.287 0.183 0.000 0.929 280 K CB -1.277 31.315 32.500 0.153 0.000 0.713 280 K HN 0.216 nan 8.250 nan 0.000 0.439 281 L N 0.372 121.640 121.223 0.074 0.000 2.083 281 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 281 L C 2.433 179.337 176.870 0.057 0.000 1.083 281 L CA 1.353 56.233 54.840 0.066 0.000 0.752 281 L CB -0.177 41.915 42.059 0.055 0.000 0.899 281 L HN 0.459 nan 8.230 nan 0.000 0.433 282 I N -0.484 120.103 120.570 0.029 0.000 2.142 282 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 282 I C 2.017 178.166 176.117 0.053 0.000 1.078 282 I CA 1.244 62.560 61.300 0.027 0.000 1.343 282 I CB -0.435 37.559 38.000 -0.009 0.000 1.046 282 I HN 0.331 nan 8.210 nan 0.000 0.405 283 N N 0.377 119.089 118.700 0.020 0.000 2.309 283 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 283 N C 2.015 177.610 175.510 0.143 0.000 1.018 283 N CA 1.633 54.678 53.050 -0.007 0.000 0.876 283 N CB -0.331 37.999 38.487 -0.262 0.000 0.972 283 N HN 0.400 nan 8.380 nan 0.000 0.434 284 S N 0.176 115.983 115.700 0.179 0.000 2.447 284 S HA 0.015 4.485 4.470 -0.000 0.000 0.233 284 S C 1.660 176.348 174.600 0.148 0.000 1.006 284 S CA 0.532 58.842 58.200 0.184 0.000 0.957 284 S CB -0.006 63.271 63.200 0.128 0.000 0.773 284 S HN 0.195 nan 8.310 nan 0.000 0.507 285 R N -0.274 120.306 120.500 0.133 0.000 2.334 285 R HA 0.315 4.655 4.340 -0.000 0.000 0.216 285 R C -0.285 176.092 176.300 0.127 0.000 0.905 285 R CA -0.420 55.742 56.100 0.103 0.000 1.064 285 R CB -0.110 30.233 30.300 0.072 0.000 1.046 285 R HN 0.489 nan 8.270 nan 0.000 0.508 286 F N 2.218 122.185 119.950 0.027 0.000 2.578 286 F HA 0.038 4.565 4.527 -0.000 0.000 0.376 286 F C -0.055 175.766 175.800 0.035 0.000 1.085 286 F CA 0.467 58.480 58.000 0.022 0.000 1.260 286 F CB 0.393 39.398 39.000 0.009 0.000 1.095 286 F HN -0.325 nan 8.300 nan 0.000 0.573 287 K N 7.553 127.476 120.400 -0.796 0.000 2.541 287 K HA 0.402 4.721 4.320 -0.000 0.000 0.250 287 K C -2.663 173.387 176.600 -0.915 0.000 0.950 287 K CA -2.033 53.841 56.287 -0.689 0.000 0.805 287 K CB 1.637 33.970 32.500 -0.279 0.000 1.166 287 K HN 0.340 nan 8.250 nan 0.000 0.430 288 P HA 0.014 nan 4.420 nan 0.000 0.268 288 P C -0.958 176.281 177.300 -0.102 0.000 1.204 288 P CA -0.191 62.714 63.100 -0.325 0.000 0.768 288 P CB 0.851 32.627 31.700 0.126 0.000 0.842 289 A N 3.123 125.935 122.820 -0.013 0.000 3.026 289 A HA 0.193 4.513 4.320 -0.000 0.000 0.272 289 A C 0.387 177.959 177.584 -0.021 0.000 1.782 289 A CA -0.065 51.961 52.037 -0.018 0.000 1.451 289 A CB -1.236 17.756 19.000 -0.013 0.000 1.081 289 A HN 0.496 nan 8.150 nan 0.000 0.611 290 T N 1.469 115.996 114.554 -0.045 0.000 2.888 290 T HA 0.341 4.691 4.350 -0.000 0.000 0.301 290 T C -0.653 174.033 174.700 -0.024 0.000 1.001 290 T CA 0.614 62.609 62.100 -0.175 0.000 1.147 290 T CB 0.218 68.998 68.868 -0.146 0.000 0.931 290 T HN 0.389 nan 8.240 nan 0.000 0.541 291 F N 1.889 121.662 119.950 -0.295 0.000 2.562 291 F HA 0.579 5.105 4.527 -0.001 0.000 0.319 291 F C 0.682 176.357 175.800 -0.209 0.000 1.154 291 F CA -1.896 55.991 58.000 -0.189 0.000 0.931 291 F CB 0.750 39.664 39.000 -0.143 0.000 1.198 291 F HN 0.628 nan 8.300 nan 0.000 0.444 292 A N 6.693 129.268 122.820 -0.409 0.000 1.903 292 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 292 A C -0.902 176.400 177.584 -0.471 0.000 1.191 292 A CA 2.154 53.953 52.037 -0.397 0.000 0.638 292 A CB -1.834 16.982 19.000 -0.307 0.000 0.823 292 A HN 0.652 nan 8.150 nan 0.000 0.451 293 P HA -0.119 nan 4.420 nan 0.000 0.216 293 P C 1.632 178.777 177.300 -0.259 0.000 1.150 293 P CA 1.460 64.294 63.100 -0.444 0.000 0.843 293 P CB -0.147 31.245 31.700 -0.513 0.000 0.787 294 V N 0.442 120.234 119.914 -0.202 0.000 2.237 294 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 294 V C 2.426 178.453 176.094 -0.112 0.000 1.046 294 V CA 2.115 64.371 62.300 -0.074 0.000 1.007 294 V CB -1.404 30.420 31.823 0.002 0.000 0.638 294 V HN 0.254 nan 8.190 nan 0.000 0.445 295 N N 0.823 119.390 118.700 -0.221 0.000 2.037 295 N HA -0.281 4.459 4.740 -0.000 0.000 0.196 295 N C 1.643 177.033 175.510 -0.201 0.000 1.034 295 N CA 2.525 55.470 53.050 -0.175 0.000 0.861 295 N CB -0.369 37.973 38.487 -0.242 0.000 1.039 295 N HN 0.670 nan 8.380 nan 0.000 0.427 296 N N -0.192 118.299 118.700 -0.348 0.000 2.166 296 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 296 N C 1.915 177.287 175.510 -0.230 0.000 1.019 296 N CA 0.934 53.707 53.050 -0.461 0.000 0.856 296 N CB 0.067 38.259 38.487 -0.492 0.000 0.993 296 N HN 0.050 nan 8.380 nan 0.000 0.426 297 V N 1.726 121.552 119.914 -0.146 0.000 2.295 297 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 297 V C 2.471 178.520 176.094 -0.076 0.000 1.049 297 V CA 2.003 64.254 62.300 -0.081 0.000 1.024 297 V CB -0.851 30.961 31.823 -0.018 0.000 0.648 297 V HN 0.332 nan 8.190 nan 0.000 0.447 298 A N -0.056 122.757 122.820 -0.011 0.000 1.883 298 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 298 A C 2.426 179.996 177.584 -0.024 0.000 1.186 298 A CA 2.368 54.436 52.037 0.052 0.000 0.624 298 A CB -0.915 18.178 19.000 0.156 0.000 0.822 298 A HN 0.595 nan 8.150 nan 0.000 0.444 299 A N -0.298 122.504 122.820 -0.030 0.000 1.902 299 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 299 A C 2.519 180.072 177.584 -0.053 0.000 1.181 299 A CA 2.187 54.215 52.037 -0.014 0.000 0.623 299 A CB -1.040 17.970 19.000 0.016 0.000 0.818 299 A HN 1.079 nan 8.150 nan 0.000 0.443 300 A N -0.237 122.526 122.820 -0.094 0.000 1.877 300 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 300 A C 2.143 179.616 177.584 -0.185 0.000 1.186 300 A CA 1.567 53.544 52.037 -0.100 0.000 0.620 300 A CB -0.631 18.314 19.000 -0.092 0.000 0.822 300 A HN 0.469 nan 8.150 nan 0.000 0.443 301 L N -0.911 120.102 121.223 -0.350 0.000 2.217 301 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 301 L C 2.761 179.255 176.870 -0.627 0.000 1.107 301 L CA 0.974 55.422 54.840 -0.653 0.000 0.783 301 L CB -0.656 40.644 42.059 -1.266 0.000 0.919 301 L HN 0.686 nan 8.230 nan 0.000 0.442 302 C N 0.318 119.387 119.300 -0.385 0.000 2.453 302 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 302 C C 3.142 178.116 174.990 -0.027 0.000 1.262 302 C CA 0.819 59.793 59.018 -0.074 0.000 1.718 302 C CB -0.695 27.076 27.740 0.052 0.000 2.031 302 C HN 0.551 nan 8.230 nan 0.000 0.480 303 A N 0.680 123.479 122.820 -0.036 0.000 1.908 303 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 303 A C 2.530 180.117 177.584 0.006 0.000 1.181 303 A CA 2.435 54.474 52.037 0.003 0.000 0.627 303 A CB -1.237 17.767 19.000 0.007 0.000 0.818 303 A HN 0.965 nan 8.150 nan 0.000 0.445 304 A N -0.194 122.603 122.820 -0.038 0.000 1.902 304 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 304 A C 1.787 179.379 177.584 0.013 0.000 1.181 304 A CA 2.030 54.059 52.037 -0.014 0.000 0.623 304 A CB -0.602 18.364 19.000 -0.056 0.000 0.818 304 A HN 0.441 nan 8.150 nan 0.000 0.443 305 D N -0.715 119.691 120.400 0.011 0.000 2.183 305 D HA -0.044 4.595 4.640 -0.000 0.000 0.203 305 D C 1.971 178.320 176.300 0.082 0.000 0.969 305 D CA 0.949 54.981 54.000 0.053 0.000 0.842 305 D CB -0.135 40.734 40.800 0.116 0.000 0.957 305 D HN 0.198 nan 8.370 nan 0.000 0.484 306 V N 0.725 120.689 119.914 0.083 0.000 2.358 306 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 306 V C 2.376 178.560 176.094 0.149 0.000 1.047 306 V CA 1.048 63.422 62.300 0.124 0.000 1.035 306 V CB -0.268 31.615 31.823 0.100 0.000 0.658 306 V HN 0.205 nan 8.190 nan 0.000 0.452 307 I N -0.443 120.199 120.570 0.120 0.000 2.286 307 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 307 I C 2.467 178.665 176.117 0.135 0.000 1.115 307 I CA 1.590 62.983 61.300 0.155 0.000 1.392 307 I CB -0.342 37.784 38.000 0.210 0.000 1.065 307 I HN 0.261 nan 8.210 nan 0.000 0.418 308 K N 0.093 120.497 120.400 0.006 0.000 2.062 308 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 308 K C 2.078 178.585 176.600 -0.154 0.000 1.051 308 K CA 1.214 57.331 56.287 -0.285 0.000 0.941 308 K CB -0.247 32.034 32.500 -0.364 0.000 0.719 308 K HN 0.104 nan 8.250 nan 0.000 0.440 309 F N 1.750 121.620 119.950 -0.134 0.000 2.095 309 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 309 F C 1.762 177.512 175.800 -0.084 0.000 1.104 309 F CA 1.486 59.425 58.000 -0.102 0.000 1.232 309 F CB -0.039 38.924 39.000 -0.062 0.000 0.987 309 F HN -0.104 nan 8.300 nan 0.000 0.475 310 I N -0.536 120.018 120.570 -0.026 0.000 2.584 310 I HA -0.061 4.108 4.170 -0.000 0.000 0.255 310 I C 2.570 178.601 176.117 -0.143 0.000 1.145 310 I CA 1.117 62.352 61.300 -0.107 0.000 1.462 310 I CB -0.887 37.136 38.000 0.039 0.000 1.102 310 I HN 0.254 nan 8.210 nan 0.000 0.433 311 G N -0.326 108.424 108.800 -0.084 0.000 2.494 311 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 311 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 311 G C 1.049 175.898 174.900 -0.085 0.000 1.140 311 G CA 0.146 45.213 45.100 -0.055 0.000 0.801 311 G HN 0.303 nan 8.290 nan 0.000 0.536 312 K N -1.784 118.504 120.400 -0.186 0.000 3.407 312 K HA -0.281 4.039 4.320 -0.000 0.000 0.312 312 K C 1.140 177.632 176.600 -0.181 0.000 1.302 312 K CA 1.099 57.254 56.287 -0.220 0.000 0.931 312 K CB -1.911 30.467 32.500 -0.205 0.000 1.257 312 K HN 0.745 nan 8.250 nan 0.000 0.454 313 Y N -1.921 118.247 120.300 -0.220 0.000 2.500 313 Y HA 0.424 4.974 4.550 -0.000 0.000 0.270 313 Y C 0.626 176.392 175.900 -0.224 0.000 1.134 313 Y CA 0.244 58.208 58.100 -0.226 0.000 1.293 313 Y CB 0.634 38.949 38.460 -0.242 0.000 1.063 313 Y HN 0.029 nan 8.280 nan 0.000 0.534 314 S N -0.264 115.029 115.700 -0.679 0.000 2.588 314 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 314 S C -1.801 172.568 174.600 -0.386 0.000 1.157 314 S CA -0.940 56.949 58.200 -0.519 0.000 0.824 314 S CB 1.505 64.223 63.200 -0.803 0.000 1.126 314 S HN 0.370 nan 8.310 nan 0.000 0.464 315 E N 2.065 122.137 120.200 -0.213 0.000 2.229 315 E HA 0.391 4.741 4.350 -0.000 0.000 0.283 315 E C -2.367 174.173 176.600 -0.099 0.000 1.030 315 E CA -2.154 54.170 56.400 -0.127 0.000 0.836 315 E CB 0.654 30.315 29.700 -0.064 0.000 1.068 315 E HN 0.266 nan 8.360 nan 0.000 0.401 316 P HA -0.054 nan 4.420 nan 0.000 0.265 316 P C 0.464 177.783 177.300 0.033 0.000 1.193 316 P CA 0.264 63.365 63.100 0.001 0.000 0.765 316 P CB 0.585 32.313 31.700 0.047 0.000 0.823 317 L N 1.806 123.086 121.223 0.094 0.000 2.131 317 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 317 L C 1.808 178.706 176.870 0.048 0.000 1.092 317 L CA 1.970 56.877 54.840 0.112 0.000 0.759 317 L CB -0.691 41.514 42.059 0.243 0.000 0.903 317 L HN 0.438 nan 8.230 nan 0.000 0.435 318 S N -0.775 114.961 115.700 0.059 0.000 2.660 318 S HA 0.215 4.685 4.470 -0.000 0.000 0.227 318 S C 0.570 175.128 174.600 -0.070 0.000 0.948 318 S CA -0.504 57.653 58.200 -0.072 0.000 0.948 318 S CB -0.641 62.491 63.200 -0.112 0.000 0.779 318 S HN 0.180 nan 8.310 nan 0.000 0.487 319 L N 2.730 123.926 121.223 -0.044 0.000 2.513 319 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 319 L C 0.387 177.220 176.870 -0.061 0.000 1.187 319 L CA -0.150 54.657 54.840 -0.056 0.000 0.895 319 L CB -0.320 41.718 42.059 -0.035 0.000 1.147 319 L HN 0.363 nan 8.230 nan 0.000 0.483 320 N N 1.865 120.528 118.700 -0.062 0.000 2.713 320 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 320 N C -0.492 174.972 175.510 -0.076 0.000 1.117 320 N CA 1.229 54.246 53.050 -0.055 0.000 0.770 320 N CB -0.879 37.581 38.487 -0.045 0.000 1.137 320 N HN 0.649 nan 8.380 nan 0.000 0.566 321 K N 0.190 120.530 120.400 -0.100 0.000 2.513 321 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 321 K C -0.348 176.146 176.600 -0.176 0.000 0.939 321 K CA -0.560 55.644 56.287 -0.139 0.000 0.793 321 K CB 2.662 35.069 32.500 -0.155 0.000 1.241 321 K HN 0.025 nan 8.250 nan 0.000 0.431 322 R N 4.251 124.651 120.500 -0.167 0.000 2.215 322 R HA 0.383 4.723 4.340 -0.000 0.000 0.336 322 R C -0.920 175.253 176.300 -0.212 0.000 0.996 322 R CA -0.386 55.617 56.100 -0.163 0.000 0.847 322 R CB 0.358 30.613 30.300 -0.075 0.000 1.127 322 R HN 0.576 nan 8.270 nan 0.000 0.465 323 I N 3.518 123.854 120.570 -0.389 0.000 2.336 323 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 323 I C 0.667 176.724 176.117 -0.101 0.000 0.991 323 I CA -0.765 60.332 61.300 -0.338 0.000 1.227 323 I CB 2.008 39.629 38.000 -0.632 0.000 1.366 323 I HN 0.651 nan 8.210 nan 0.000 0.466 324 G N 6.552 115.423 108.800 0.118 0.000 2.379 324 G HA2 0.728 4.688 3.960 -0.000 0.000 0.327 324 G HA3 0.728 4.688 3.960 -0.000 0.000 0.327 324 G C -0.933 174.198 174.900 0.386 0.000 1.145 324 G CA -0.377 44.847 45.100 0.206 0.000 0.905 324 G HN 0.426 nan 8.290 nan 0.000 0.466 325 I N 1.991 122.749 120.570 0.313 0.000 2.410 325 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 325 I C 0.047 176.376 176.117 0.353 0.000 1.009 325 I CA -0.620 60.916 61.300 0.393 0.000 1.111 325 I CB 1.241 39.413 38.000 0.288 0.000 1.262 325 I HN 0.467 nan 8.210 nan 0.000 0.443 326 W N 4.307 125.668 121.300 0.102 0.000 2.158 326 W HA 0.103 4.764 4.660 0.002 0.000 0.339 326 W C 1.212 177.782 176.519 0.085 0.000 1.294 326 W CA -0.001 57.396 57.345 0.087 0.000 1.231 326 W CB 1.218 30.718 29.460 0.066 0.000 1.143 326 W HN 0.642 nan 8.180 nan 0.000 0.571 327 S N -0.909 114.936 115.700 0.242 0.000 2.524 327 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 327 S C 0.633 175.340 174.600 0.177 0.000 1.040 327 S CA 0.473 58.787 58.200 0.190 0.000 0.915 327 S CB -0.035 63.268 63.200 0.172 0.000 0.831 327 S HN 0.540 nan 8.310 nan 0.000 0.492 328 D N 1.490 122.006 120.400 0.193 0.000 2.369 328 D HA 0.164 4.804 4.640 -0.000 0.000 0.211 328 D C 0.481 176.878 176.300 0.161 0.000 1.077 328 D CA -0.145 53.944 54.000 0.148 0.000 0.842 328 D CB -0.156 40.709 40.800 0.109 0.000 0.947 328 D HN 0.807 nan 8.370 nan 0.000 0.509 329 E N -0.356 119.971 120.200 0.212 0.000 2.430 329 E HA 0.392 4.742 4.350 -0.000 0.000 0.279 329 E C -1.111 175.561 176.600 0.120 0.000 1.003 329 E CA -1.100 55.374 56.400 0.125 0.000 0.801 329 E CB 1.017 30.752 29.700 0.058 0.000 1.313 329 E HN -0.087 nan 8.360 nan 0.000 0.459 330 I N 1.584 122.184 120.570 0.050 0.000 2.294 330 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 330 I C -0.099 176.011 176.117 -0.012 0.000 1.098 330 I CA 0.106 61.434 61.300 0.046 0.000 1.277 330 I CB 0.090 38.108 38.000 0.030 0.000 1.434 330 I HN 0.375 nan 8.210 nan 0.000 0.498 331 K N 7.098 127.511 120.400 0.022 0.000 2.570 331 K HA 0.535 4.855 4.320 -0.000 0.000 0.256 331 K C -1.928 174.725 176.600 0.088 0.000 0.939 331 K CA -0.655 55.569 56.287 -0.106 0.000 0.833 331 K CB 2.518 34.684 32.500 -0.556 0.000 1.318 331 K HN 0.537 nan 8.250 nan 0.000 0.433 332 I N 3.318 123.927 120.570 0.065 0.000 2.466 332 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 332 I C -1.691 174.521 176.117 0.158 0.000 1.026 332 I CA -0.557 60.855 61.300 0.187 0.000 1.078 332 I CB 1.395 39.491 38.000 0.161 0.000 1.249 332 I HN 0.829 nan 8.210 nan 0.000 0.429 333 H N 5.270 124.435 119.070 0.159 0.000 2.759 333 H HA 0.604 5.160 4.556 -0.001 0.000 0.354 333 H C -1.327 174.070 175.328 0.116 0.000 1.074 333 H CA -0.481 55.628 56.048 0.102 0.000 1.226 333 H CB 1.649 31.459 29.762 0.079 0.000 1.648 333 H HN 0.501 nan 8.280 nan 0.000 0.529 334 S N 3.975 119.324 115.700 -0.586 0.000 2.475 334 S HA 0.405 4.875 4.470 -0.000 0.000 0.298 334 S C -0.468 173.751 174.600 -0.635 0.000 1.119 334 S CA -1.080 56.838 58.200 -0.470 0.000 1.085 334 S CB 1.766 64.805 63.200 -0.268 0.000 1.028 334 S HN 0.752 nan 8.310 nan 0.000 0.489 335 Q N 2.154 121.779 119.800 -0.291 0.000 2.243 335 Q HA 0.306 4.645 4.340 -0.000 0.000 0.252 335 Q C -0.123 175.802 176.000 -0.126 0.000 0.909 335 Q CA -0.597 55.129 55.803 -0.128 0.000 0.922 335 Q CB 0.817 29.546 28.738 -0.015 0.000 1.215 335 Q HN 0.714 nan 8.270 nan 0.000 0.427 336 N N 2.824 121.469 118.700 -0.091 0.000 2.468 336 N HA 0.013 4.752 4.740 -0.000 0.000 0.265 336 N C -0.527 174.935 175.510 -0.080 0.000 1.199 336 N CA 0.489 53.492 53.050 -0.078 0.000 0.928 336 N CB 0.609 39.064 38.487 -0.053 0.000 1.059 336 N HN 0.603 nan 8.380 nan 0.000 0.467 337 M N 2.503 122.056 119.600 -0.078 0.000 2.809 337 M HA 0.206 4.685 4.480 -0.000 0.000 0.388 337 M C 0.700 176.975 176.300 -0.041 0.000 1.248 337 M CA -0.528 54.727 55.300 -0.074 0.000 0.885 337 M CB 0.164 32.715 32.600 -0.082 0.000 1.386 337 M HN 0.363 nan 8.290 nan 0.000 0.509 338 G N 1.245 110.023 108.800 -0.036 0.000 2.491 338 G HA2 0.230 4.189 3.960 -0.000 0.000 0.242 338 G HA3 0.230 4.189 3.960 -0.000 0.000 0.242 338 G C 0.063 174.959 174.900 -0.008 0.000 1.266 338 G CA -0.363 44.724 45.100 -0.022 0.000 0.844 338 G HN 0.532 nan 8.290 nan 0.000 0.571 339 R N 0.884 121.386 120.500 0.003 0.000 2.486 339 R HA 0.133 4.473 4.340 -0.000 0.000 0.303 339 R C 0.352 176.658 176.300 0.010 0.000 0.958 339 R CA 0.223 56.333 56.100 0.017 0.000 1.077 339 R CB 0.112 30.423 30.300 0.019 0.000 0.921 339 R HN 0.372 nan 8.270 nan 0.000 0.406 340 S N 5.504 121.212 115.700 0.013 0.000 2.457 340 S HA 0.308 4.777 4.470 -0.000 0.000 0.289 340 S C -1.357 173.251 174.600 0.013 0.000 1.163 340 S CA -1.790 56.415 58.200 0.008 0.000 1.078 340 S CB 1.381 64.583 63.200 0.004 0.000 0.987 340 S HN 0.640 nan 8.310 nan 0.000 0.482 341 P HA -0.048 nan 4.420 nan 0.000 0.220 341 P C 1.032 178.338 177.300 0.010 0.000 1.148 341 P CA 0.673 63.778 63.100 0.009 0.000 0.803 341 P CB 0.158 31.861 31.700 0.005 0.000 0.782 342 V N -0.414 119.505 119.914 0.008 0.000 3.514 342 V HA 0.125 4.245 4.120 -0.000 0.000 0.301 342 V C 0.802 176.902 176.094 0.010 0.000 1.346 342 V CA -0.431 61.874 62.300 0.008 0.000 1.156 342 V CB -1.091 30.735 31.823 0.005 0.000 1.029 342 V HN 0.118 nan 8.190 nan 0.000 0.428 343 C N 0.235 119.543 119.300 0.014 0.000 2.642 343 C HA 0.177 4.637 4.460 -0.000 0.000 0.420 343 C C 2.340 177.341 174.990 0.018 0.000 1.349 343 C CA 0.849 59.878 59.018 0.017 0.000 1.821 343 C CB 0.547 28.302 27.740 0.024 0.000 2.637 343 C HN 0.677 nan 8.230 nan 0.000 0.605 344 S N 3.209 118.920 115.700 0.018 0.000 2.345 344 S HA -0.130 4.340 4.470 -0.000 0.000 0.220 344 S C 1.785 176.395 174.600 0.017 0.000 1.031 344 S CA 1.617 59.827 58.200 0.017 0.000 0.996 344 S CB -0.244 62.967 63.200 0.018 0.000 0.882 344 S HN 0.802 nan 8.310 nan 0.000 0.445 345 V N 1.624 121.550 119.914 0.021 0.000 2.270 345 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 345 V C 2.535 178.640 176.094 0.019 0.000 1.043 345 V CA 1.830 64.141 62.300 0.018 0.000 1.014 345 V CB -0.819 31.015 31.823 0.019 0.000 0.645 345 V HN 0.856 nan 8.190 nan 0.000 0.447 346 C N -0.581 118.737 119.300 0.031 0.000 3.230 346 C HA 0.583 5.043 4.460 -0.000 0.000 0.300 346 C C 1.662 176.679 174.990 0.046 0.000 1.292 346 C CA -0.560 58.489 59.018 0.052 0.000 1.707 346 C CB -1.457 26.343 27.740 0.100 0.000 2.181 346 C HN 0.419 nan 8.230 nan 0.000 0.655 347 G N 0.000 108.820 108.800 0.033 0.000 5.446 347 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 347 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 347 G CA 0.000 45.115 45.100 0.025 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925