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 2pup_1_B DATA FIRST_RESID 9 DATA SEQUENCE YETLNESSAV ALAVKLGLXX XXXTLTCQEI GDXXXNYVFH IYDQEXXRAL DATA SEQUENCE IIKQAVPXXX XXXXXWPLTI DRARIESSAL IRQGEHVPHL VPRVFYSDTE DATA SEQUENCE MAVTVMEDLS HLKIARKGLI EGENYPHLSQ HIGEFLGKTL FYSSDYALEP DATA SEQUENCE KVKKQLVKQF TNPELCDITE RLVFTDPFFD HDTNDFEEEL RPFVEKLWNN DATA SEQUENCE DSVKIEAAKL KKSFLTSAET LIHGDLHTGS IFASEHETKV IDPEFAFYGP DATA SEQUENCE IGFDVGQFIA NLFLNALSRD GADREPLYEH VNQVWETFEE TFSEAWQKDS DATA SEQUENCE LDVYANIDGY LTDTLSHIFE EAIGFAGCEL IRRTIGLAHV ADLDTIVPFD DATA SEQUENCE KRIGRKRLAL ETGTAFIEKR SEFKTITDVI ELFKLLVK 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.923 175.900 0.038 0.000 1.272 9 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 9 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 10 E N 3.084 122.913 120.200 -0.620 0.000 2.224 10 E HA 0.606 4.956 4.350 -0.001 0.000 0.265 10 E C -0.786 175.402 176.600 -0.687 0.000 0.878 10 E CA -0.725 55.363 56.400 -0.520 0.000 0.759 10 E CB 1.856 31.429 29.700 -0.212 0.000 1.164 10 E HN 0.564 nan 8.360 nan 0.000 0.414 11 T N 3.146 117.390 114.554 -0.516 0.000 2.902 11 T HA 0.285 4.635 4.350 -0.001 0.000 0.301 11 T C 0.693 175.394 174.700 0.002 0.000 1.012 11 T CA 0.085 62.096 62.100 -0.148 0.000 1.151 11 T CB -0.326 68.616 68.868 0.122 0.000 0.946 11 T HN 0.435 nan 8.240 nan 0.000 0.542 12 L N 3.947 125.234 121.223 0.108 0.000 2.466 12 L HA 0.444 4.783 4.340 -0.001 0.000 0.257 12 L C 0.743 177.642 176.870 0.049 0.000 1.189 12 L CA -0.753 54.088 54.840 0.000 0.000 0.813 12 L CB 0.461 42.432 42.059 -0.146 0.000 1.118 12 L HN 0.749 nan 8.230 nan 0.000 0.471 13 N N -1.327 117.278 118.700 -0.157 0.000 2.697 13 N HA 0.186 4.926 4.740 -0.001 0.000 0.272 13 N C 0.092 175.428 175.510 -0.291 0.000 1.381 13 N CA -0.821 52.171 53.050 -0.096 0.000 0.797 13 N CB 0.732 39.203 38.487 -0.025 0.000 1.523 13 N HN 0.350 nan 8.380 nan 0.000 0.518 14 E N -0.009 120.145 120.200 -0.075 0.000 2.108 14 E HA -0.200 4.150 4.350 -0.001 0.000 0.203 14 E C 1.174 177.695 176.600 -0.132 0.000 1.022 14 E CA 2.564 58.927 56.400 -0.062 0.000 0.823 14 E CB -0.239 29.485 29.700 0.042 0.000 0.744 14 E HN 0.612 nan 8.360 nan 0.000 0.456 15 S N -0.369 115.267 115.700 -0.107 0.000 2.348 15 S HA -0.110 4.359 4.470 -0.001 0.000 0.219 15 S C 2.070 176.594 174.600 -0.126 0.000 1.033 15 S CA 1.023 59.167 58.200 -0.092 0.000 0.974 15 S CB -0.362 62.803 63.200 -0.059 0.000 0.868 15 S HN 0.421 nan 8.310 nan 0.000 0.459 16 S N 2.779 118.390 115.700 -0.147 0.000 2.419 16 S HA -0.027 4.443 4.470 -0.001 0.000 0.235 16 S C 2.010 176.489 174.600 -0.202 0.000 1.019 16 S CA 0.862 58.972 58.200 -0.150 0.000 0.982 16 S CB -0.654 62.466 63.200 -0.133 0.000 0.789 16 S HN 0.510 nan 8.310 nan 0.000 0.490 17 A N 1.986 124.609 122.820 -0.329 0.000 1.858 17 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 17 A C 2.438 179.905 177.584 -0.195 0.000 1.190 17 A CA 1.797 53.609 52.037 -0.374 0.000 0.617 17 A CB -1.251 17.314 19.000 -0.725 0.000 0.827 17 A HN 0.433 nan 8.150 nan 0.000 0.443 18 V N 0.031 119.852 119.914 -0.155 0.000 2.255 18 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 18 V C 3.075 179.112 176.094 -0.095 0.000 1.051 18 V CA 2.134 64.376 62.300 -0.098 0.000 1.018 18 V CB -1.514 30.267 31.823 -0.071 0.000 0.641 18 V HN 0.640 nan 8.190 nan 0.000 0.445 19 A N 0.066 122.828 122.820 -0.097 0.000 1.873 19 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 19 A C 2.203 179.730 177.584 -0.094 0.000 1.193 19 A CA 2.379 54.365 52.037 -0.086 0.000 0.629 19 A CB -0.754 18.199 19.000 -0.079 0.000 0.826 19 A HN 0.455 nan 8.150 nan 0.000 0.447 20 L N -0.091 121.070 121.223 -0.103 0.000 1.971 20 L HA -0.172 4.167 4.340 -0.001 0.000 0.215 20 L C 2.715 179.513 176.870 -0.121 0.000 1.072 20 L CA 2.579 57.356 54.840 -0.106 0.000 0.758 20 L CB -1.232 40.778 42.059 -0.082 0.000 0.889 20 L HN 0.406 nan 8.230 nan 0.000 0.433 21 A N -0.769 121.990 122.820 -0.102 0.000 1.884 21 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 21 A C 2.485 179.998 177.584 -0.117 0.000 1.197 21 A CA 3.429 55.405 52.037 -0.103 0.000 0.637 21 A CB -1.760 17.189 19.000 -0.086 0.000 0.827 21 A HN 0.631 nan 8.150 nan 0.000 0.450 22 V N -0.809 119.043 119.914 -0.104 0.000 2.295 22 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 22 V C 2.768 178.800 176.094 -0.103 0.000 1.049 22 V CA 4.028 66.270 62.300 -0.097 0.000 1.024 22 V CB -1.663 30.112 31.823 -0.080 0.000 0.648 22 V HN 0.690 nan 8.190 nan 0.000 0.447 23 K N -0.034 120.302 120.400 -0.107 0.000 2.152 23 K HA 0.019 4.339 4.320 -0.001 0.000 0.206 23 K C 1.977 178.490 176.600 -0.144 0.000 1.048 23 K CA 1.740 57.961 56.287 -0.111 0.000 0.933 23 K CB -0.903 31.534 32.500 -0.105 0.000 0.721 23 K HN 0.715 nan 8.250 nan 0.000 0.447 24 L N -1.130 119.979 121.223 -0.191 0.000 2.478 24 L HA 0.181 4.521 4.340 -0.001 0.000 0.223 24 L C 1.599 178.376 176.870 -0.154 0.000 1.140 24 L CA 0.632 55.330 54.840 -0.236 0.000 0.842 24 L CB 0.102 41.958 42.059 -0.338 0.000 0.953 24 L HN 0.623 nan 8.230 nan 0.000 0.452 25 G N -0.259 108.463 108.800 -0.129 0.000 2.165 25 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.226 25 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.226 25 G C -0.166 174.664 174.900 -0.116 0.000 1.035 25 G CA 0.139 45.177 45.100 -0.104 0.000 0.744 25 G HN 0.307 nan 8.290 nan 0.000 0.501 33 L N -0.326 120.886 121.223 -0.020 0.000 2.409 33 L HA 1.169 5.508 4.340 -0.001 0.000 0.262 33 L C -0.005 176.886 176.870 0.036 0.000 0.992 33 L CA -0.321 54.513 54.840 -0.010 0.000 0.817 33 L CB 0.952 42.989 42.059 -0.037 0.000 1.350 33 L HN 1.160 nan 8.230 nan 0.000 0.411 34 T N -0.528 114.077 114.554 0.085 0.000 2.893 34 T HA 0.672 5.022 4.350 -0.001 0.000 0.293 34 T C -0.546 174.227 174.700 0.122 0.000 1.027 34 T CA -0.244 61.920 62.100 0.105 0.000 0.988 34 T CB 1.308 70.258 68.868 0.138 0.000 1.043 34 T HN 2.104 nan 8.240 nan 0.000 0.461 35 C N 1.951 121.316 119.300 0.109 0.000 2.547 35 C HA 1.023 5.483 4.460 -0.001 0.000 0.313 35 C C -0.223 174.866 174.990 0.165 0.000 1.191 35 C CA 0.466 59.569 59.018 0.142 0.000 1.474 35 C CB 0.352 28.152 27.740 0.101 0.000 2.081 35 C HN 1.336 nan 8.230 nan 0.000 0.476 36 Q N 3.244 123.173 119.800 0.215 0.000 2.372 36 Q HA 0.642 4.981 4.340 -0.001 0.000 0.273 36 Q C -0.693 175.416 176.000 0.183 0.000 1.078 36 Q CA -0.426 55.480 55.803 0.171 0.000 0.806 36 Q CB 1.584 30.389 28.738 0.113 0.000 1.332 36 Q HN 0.872 nan 8.270 nan 0.000 0.435 37 E N 1.719 121.974 120.200 0.092 0.000 2.223 37 E HA 0.303 4.653 4.350 -0.001 0.000 0.282 37 E C -0.016 176.542 176.600 -0.069 0.000 1.046 37 E CA -0.081 56.248 56.400 -0.118 0.000 0.857 37 E CB 0.571 30.084 29.700 -0.313 0.000 1.055 37 E HN 0.786 nan 8.360 nan 0.000 0.409 38 I N 1.473 122.013 120.570 -0.051 0.000 3.947 38 I HA 0.429 4.599 4.170 -0.001 0.000 0.327 38 I C 0.738 176.864 176.117 0.014 0.000 1.519 38 I CA -0.762 60.538 61.300 0.000 0.000 1.122 38 I CB 0.747 38.765 38.000 0.030 0.000 1.146 38 I HN 0.332 nan 8.210 nan 0.000 0.442 39 G N 1.639 110.436 108.800 -0.005 0.000 2.398 39 G HA2 0.378 4.337 3.960 -0.001 0.000 0.246 39 G HA3 0.378 4.337 3.960 -0.001 0.000 0.246 39 G C -0.074 174.857 174.900 0.051 0.000 1.289 39 G CA 0.488 45.612 45.100 0.039 0.000 0.869 39 G HN 0.547 nan 8.290 nan 0.000 0.543 45 Y N 0.431 120.719 120.300 -0.019 0.000 2.299 45 Y HA 0.538 5.088 4.550 -0.001 0.000 0.326 45 Y C 0.584 176.341 175.900 -0.239 0.000 1.164 45 Y CA -0.722 57.257 58.100 -0.202 0.000 1.234 45 Y CB 1.367 39.661 38.460 -0.276 0.000 1.219 45 Y HN 0.087 nan 8.280 nan 0.000 0.497 46 V N 4.497 124.288 119.914 -0.206 0.000 2.482 46 V HA 0.264 4.384 4.120 -0.001 0.000 0.295 46 V C -1.026 174.930 176.094 -0.229 0.000 1.026 46 V CA -0.991 61.255 62.300 -0.089 0.000 0.856 46 V CB 0.945 32.798 31.823 0.051 0.000 1.001 46 V HN 0.492 nan 8.190 nan 0.000 0.424 47 F N 3.503 123.554 119.950 0.169 0.000 2.388 47 F HA 0.447 4.974 4.527 -0.000 0.000 0.358 47 F C 0.502 176.402 175.800 0.168 0.000 1.122 47 F CA -0.416 57.669 58.000 0.141 0.000 1.056 47 F CB 0.885 39.946 39.000 0.102 0.000 1.155 47 F HN 0.504 nan 8.300 nan 0.000 0.461 48 H N 5.185 124.396 119.070 0.235 0.000 2.620 48 H HA 0.530 5.086 4.556 -0.000 0.000 0.313 48 H C -0.925 174.515 175.328 0.186 0.000 1.075 48 H CA -0.165 55.994 56.048 0.184 0.000 1.397 48 H CB 0.897 30.739 29.762 0.133 0.000 1.446 48 H HN 0.595 nan 8.280 nan 0.000 0.493 49 I N 6.237 126.673 120.570 -0.224 0.000 2.466 49 I HA 0.121 4.291 4.170 -0.001 0.000 0.289 49 I C -1.356 174.676 176.117 -0.141 0.000 1.026 49 I CA -0.792 60.453 61.300 -0.092 0.000 1.078 49 I CB 1.731 39.709 38.000 -0.037 0.000 1.249 49 I HN 0.499 nan 8.210 nan 0.000 0.429 50 Y N 4.096 124.317 120.300 -0.132 0.000 2.391 50 Y HA 0.492 5.042 4.550 -0.001 0.000 0.341 50 Y C -0.201 175.677 175.900 -0.037 0.000 0.965 50 Y CA -0.635 57.419 58.100 -0.076 0.000 1.067 50 Y CB 1.727 40.210 38.460 0.038 0.000 1.199 50 Y HN 0.667 nan 8.280 nan 0.000 0.450 51 D N 3.779 123.846 120.400 -0.555 0.000 2.396 51 D HA 0.425 5.065 4.640 -0.001 0.000 0.225 51 D C 0.902 176.876 176.300 -0.544 0.000 1.121 51 D CA 0.334 54.091 54.000 -0.405 0.000 0.853 51 D CB 1.242 41.869 40.800 -0.289 0.000 1.043 51 D HN 0.948 nan 8.370 nan 0.000 0.500 52 Q N 0.338 120.025 119.800 -0.189 0.000 2.077 52 Q HA 0.186 4.525 4.340 -0.001 0.000 0.206 52 Q C 1.577 177.539 176.000 -0.063 0.000 0.989 52 Q CA 2.308 58.112 55.803 0.001 0.000 0.853 52 Q CB -1.134 27.659 28.738 0.092 0.000 0.907 52 Q HN 1.208 nan 8.270 nan 0.000 0.418 57 A N 1.080 123.858 122.820 -0.070 0.000 2.479 57 A HA 1.011 5.330 4.320 -0.001 0.000 0.296 57 A C -1.488 176.062 177.584 -0.057 0.000 1.121 57 A CA -0.739 51.274 52.037 -0.039 0.000 0.743 57 A CB 1.949 21.035 19.000 0.143 0.000 1.323 57 A HN 1.789 nan 8.150 nan 0.000 0.415 58 L N 0.423 121.581 121.223 -0.108 0.000 2.506 58 L HA 0.642 4.982 4.340 -0.001 0.000 0.257 58 L C -1.640 175.251 176.870 0.035 0.000 0.964 58 L CA -0.329 54.507 54.840 -0.007 0.000 0.836 58 L CB 1.955 43.980 42.059 -0.056 0.000 1.384 58 L HN 0.642 nan 8.230 nan 0.000 0.410 59 I N 4.311 124.981 120.570 0.167 0.000 2.530 59 I HA 0.490 4.660 4.170 -0.001 0.000 0.297 59 I C -0.715 175.545 176.117 0.239 0.000 1.011 59 I CA -0.459 60.967 61.300 0.209 0.000 1.107 59 I CB 2.023 40.161 38.000 0.231 0.000 1.285 59 I HN 0.491 nan 8.210 nan 0.000 0.436 60 I N 5.426 126.165 120.570 0.282 0.000 2.439 60 I HA 0.304 4.474 4.170 -0.001 0.000 0.283 60 I C -0.206 176.142 176.117 0.384 0.000 1.023 60 I CA -0.613 60.874 61.300 0.313 0.000 1.100 60 I CB 1.871 40.039 38.000 0.281 0.000 1.238 60 I HN 0.417 nan 8.210 nan 0.000 0.445 61 K N 6.520 127.097 120.400 0.295 0.000 2.185 61 K HA 0.482 4.801 4.320 -0.001 0.000 0.269 61 K C -0.971 175.790 176.600 0.268 0.000 0.987 61 K CA -0.459 55.982 56.287 0.256 0.000 0.865 61 K CB 1.689 34.302 32.500 0.188 0.000 1.090 61 K HN 0.596 nan 8.250 nan 0.000 0.450 62 Q N 2.713 122.685 119.800 0.288 0.000 2.359 62 Q HA 0.479 4.819 4.340 -0.001 0.000 0.274 62 Q C -1.657 174.443 176.000 0.167 0.000 1.074 62 Q CA -0.833 55.133 55.803 0.272 0.000 0.810 62 Q CB 2.047 31.017 28.738 0.386 0.000 1.342 62 Q HN 0.771 nan 8.270 nan 0.000 0.427 63 A N 3.090 125.990 122.820 0.133 0.000 2.362 63 A HA 0.495 4.815 4.320 -0.001 0.000 0.276 63 A C -0.416 177.193 177.584 0.041 0.000 1.153 63 A CA -0.359 51.699 52.037 0.035 0.000 0.813 63 A CB 0.523 19.519 19.000 -0.006 0.000 1.081 63 A HN 0.498 nan 8.150 nan 0.000 0.507 64 V N 5.158 125.018 119.914 -0.091 0.000 2.644 64 V HA 0.423 4.542 4.120 -0.001 0.000 0.295 64 V C -1.597 174.445 176.094 -0.086 0.000 1.053 64 V CA -0.886 61.359 62.300 -0.091 0.000 0.987 64 V CB 1.187 32.817 31.823 -0.323 0.000 1.006 64 V HN 0.955 nan 8.190 nan 0.000 0.472 75 P HA 0.889 nan 4.420 nan 0.000 0.275 75 P C -0.608 176.670 177.300 -0.037 0.000 1.266 75 P CA -0.465 62.618 63.100 -0.029 0.000 0.793 75 P CB 1.489 33.172 31.700 -0.028 0.000 1.074 76 L N 0.333 121.523 121.223 -0.055 0.000 4.078 76 L HA 0.133 4.473 4.340 -0.001 0.000 0.259 76 L C -0.274 176.542 176.870 -0.091 0.000 1.029 76 L CA -0.256 54.543 54.840 -0.068 0.000 1.313 76 L CB 0.278 42.298 42.059 -0.065 0.000 2.018 76 L HN 0.804 nan 8.230 nan 0.000 0.667 77 T N 1.166 115.662 114.554 -0.096 0.000 2.788 77 T HA 0.208 4.557 4.350 -0.001 0.000 0.333 77 T C 1.780 176.401 174.700 -0.133 0.000 1.090 77 T CA 0.439 62.468 62.100 -0.117 0.000 1.094 77 T CB 0.429 69.232 68.868 -0.107 0.000 0.999 77 T HN 0.652 nan 8.240 nan 0.000 0.549 78 I N -2.045 118.424 120.570 -0.169 0.000 3.684 78 I HA 0.219 4.389 4.170 -0.001 0.000 0.304 78 I C 1.718 177.762 176.117 -0.121 0.000 1.278 78 I CA 0.451 61.648 61.300 -0.172 0.000 1.272 78 I CB -0.534 37.278 38.000 -0.313 0.000 1.029 78 I HN 0.592 nan 8.210 nan 0.000 0.458 79 D N 2.574 122.906 120.400 -0.114 0.000 2.263 79 D HA -0.229 4.410 4.640 -0.001 0.000 0.208 79 D C 2.377 178.629 176.300 -0.080 0.000 0.971 79 D CA 1.183 55.128 54.000 -0.091 0.000 0.867 79 D CB -0.035 40.712 40.800 -0.089 0.000 0.929 79 D HN 0.516 nan 8.370 nan 0.000 0.492 80 R N 0.176 120.622 120.500 -0.089 0.000 2.127 80 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 80 R C 1.991 178.265 176.300 -0.043 0.000 1.134 80 R CA 1.528 57.578 56.100 -0.084 0.000 0.975 80 R CB -0.509 29.717 30.300 -0.124 0.000 0.865 80 R HN 0.113 nan 8.270 nan 0.000 0.447 81 A N 1.605 124.406 122.820 -0.033 0.000 1.969 81 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 81 A C 2.280 179.861 177.584 -0.005 0.000 1.169 81 A CA 1.122 53.159 52.037 0.001 0.000 0.635 81 A CB -0.549 18.464 19.000 0.022 0.000 0.810 81 A HN 0.472 nan 8.150 nan 0.000 0.445 82 R N -0.158 120.322 120.500 -0.034 0.000 2.066 82 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 82 R C 1.806 178.074 176.300 -0.054 0.000 1.131 82 R CA 1.610 57.676 56.100 -0.056 0.000 0.955 82 R CB -0.315 29.935 30.300 -0.084 0.000 0.851 82 R HN 0.405 nan 8.270 nan 0.000 0.432 83 I N 1.641 122.187 120.570 -0.041 0.000 2.099 83 I HA -0.297 3.873 4.170 -0.001 0.000 0.239 83 I C 2.493 178.694 176.117 0.139 0.000 1.066 83 I CA 1.765 63.088 61.300 0.039 0.000 1.324 83 I CB -1.417 36.632 38.000 0.081 0.000 1.037 83 I HN 0.433 nan 8.210 nan 0.000 0.401 84 E N 0.619 120.870 120.200 0.084 0.000 2.070 84 E HA -0.252 4.098 4.350 -0.001 0.000 0.197 84 E C 2.403 179.068 176.600 0.107 0.000 1.004 84 E CA 2.045 58.501 56.400 0.094 0.000 0.805 84 E CB -0.014 29.727 29.700 0.067 0.000 0.744 84 E HN 0.286 nan 8.360 nan 0.000 0.451 85 S N -0.393 115.351 115.700 0.074 0.000 2.353 85 S HA -0.148 4.321 4.470 -0.001 0.000 0.222 85 S C 2.088 176.739 174.600 0.085 0.000 1.035 85 S CA 1.609 59.844 58.200 0.058 0.000 1.025 85 S CB -0.261 62.947 63.200 0.012 0.000 0.902 85 S HN 0.354 nan 8.310 nan 0.000 0.440 86 S N 1.269 117.031 115.700 0.104 0.000 2.402 86 S HA 0.046 4.516 4.470 -0.001 0.000 0.229 86 S C 2.082 176.878 174.600 0.326 0.000 1.021 86 S CA 0.920 59.221 58.200 0.169 0.000 0.974 86 S CB -0.443 62.794 63.200 0.062 0.000 0.800 86 S HN 0.641 nan 8.310 nan 0.000 0.484 87 A N 1.411 124.441 122.820 0.349 0.000 1.930 87 A HA 0.165 4.485 4.320 -0.001 0.000 0.215 87 A C 2.070 179.747 177.584 0.154 0.000 1.176 87 A CA 0.712 52.903 52.037 0.258 0.000 0.632 87 A CB -0.568 18.560 19.000 0.213 0.000 0.819 87 A HN 0.425 nan 8.150 nan 0.000 0.445 88 L N -0.388 120.919 121.223 0.140 0.000 2.046 88 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 88 L C 2.446 179.366 176.870 0.083 0.000 1.077 88 L CA 1.213 56.120 54.840 0.113 0.000 0.747 88 L CB -0.554 41.558 42.059 0.088 0.000 0.896 88 L HN 0.383 nan 8.230 nan 0.000 0.432 89 I N -0.654 119.964 120.570 0.080 0.000 2.127 89 I HA -0.337 3.833 4.170 -0.001 0.000 0.241 89 I C 2.841 178.996 176.117 0.062 0.000 1.075 89 I CA 1.368 62.701 61.300 0.056 0.000 1.334 89 I CB -0.399 37.633 38.000 0.053 0.000 1.040 89 I HN 0.201 nan 8.210 nan 0.000 0.405 90 R N 0.471 121.036 120.500 0.108 0.000 2.083 90 R HA -0.225 4.115 4.340 -0.001 0.000 0.237 90 R C 2.393 178.767 176.300 0.123 0.000 1.137 90 R CA 1.819 57.987 56.100 0.113 0.000 0.951 90 R CB -0.355 30.010 30.300 0.109 0.000 0.851 90 R HN 0.484 nan 8.270 nan 0.000 0.434 91 Q N -1.010 118.847 119.800 0.095 0.000 2.135 91 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 91 Q C 2.093 178.129 176.000 0.060 0.000 0.981 91 Q CA 1.506 57.355 55.803 0.078 0.000 0.856 91 Q CB -0.265 28.543 28.738 0.117 0.000 0.902 91 Q HN 0.490 nan 8.270 nan 0.000 0.425 92 G N 0.370 109.192 108.800 0.036 0.000 2.448 92 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 92 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 92 G C 1.366 176.229 174.900 -0.062 0.000 1.127 92 G CA 1.080 46.177 45.100 -0.005 0.000 0.766 92 G HN 0.521 nan 8.290 nan 0.000 0.552 93 E N 0.115 120.236 120.200 -0.133 0.000 2.478 93 E HA -0.005 4.344 4.350 -0.001 0.000 0.198 93 E C 1.864 178.115 176.600 -0.581 0.000 1.046 93 E CA 1.151 57.339 56.400 -0.352 0.000 0.870 93 E CB -0.578 28.853 29.700 -0.448 0.000 0.818 93 E HN 0.726 nan 8.360 nan 0.000 0.527 94 H N -1.989 117.033 119.070 -0.080 0.000 2.916 94 H HA 0.194 4.750 4.556 -0.001 0.000 0.229 94 H C 0.741 176.038 175.328 -0.051 0.000 0.917 94 H CA 1.147 57.121 56.048 -0.123 0.000 1.048 94 H CB 1.450 31.116 29.762 -0.160 0.000 1.417 94 H HN 0.399 nan 8.280 nan 0.000 0.445 95 V N 0.629 120.576 119.914 0.056 0.000 2.468 95 V HA 0.282 4.401 4.120 -0.001 0.000 0.256 95 V C -2.191 173.864 176.094 -0.065 0.000 0.998 95 V CA -1.349 60.930 62.300 -0.035 0.000 1.114 95 V CB 1.562 33.294 31.823 -0.152 0.000 1.378 95 V HN -0.050 nan 8.190 nan 0.000 0.573 96 P HA -0.166 nan 4.420 nan 0.000 0.222 96 P C 1.283 178.616 177.300 0.055 0.000 1.147 96 P CA 1.786 64.913 63.100 0.045 0.000 0.790 96 P CB -0.102 31.631 31.700 0.055 0.000 0.780 97 H N -0.927 118.141 119.070 -0.004 0.000 2.547 97 H HA 0.159 4.715 4.556 -0.001 0.000 0.272 97 H C 1.333 176.644 175.328 -0.027 0.000 0.989 97 H CA 0.323 56.358 56.048 -0.021 0.000 1.214 97 H CB -0.814 28.922 29.762 -0.044 0.000 1.389 97 H HN 0.198 nan 8.280 nan 0.000 0.577 98 L N 1.363 122.363 121.223 -0.372 0.000 2.857 98 L HA 0.235 4.574 4.340 -0.001 0.000 0.249 98 L C -0.073 176.780 176.870 -0.028 0.000 1.172 98 L CA -0.363 54.346 54.840 -0.218 0.000 0.980 98 L CB 1.054 42.980 42.059 -0.223 0.000 1.299 98 L HN 0.132 nan 8.230 nan 0.000 0.535 99 V N -4.559 115.357 119.914 0.002 0.000 3.087 99 V HA 0.646 4.766 4.120 -0.001 0.000 0.306 99 V C -2.845 173.265 176.094 0.027 0.000 1.187 99 V CA -2.058 60.273 62.300 0.052 0.000 0.999 99 V CB 1.891 33.787 31.823 0.122 0.000 1.049 99 V HN -0.151 nan 8.190 nan 0.000 0.431 100 P HA 0.314 nan 4.420 nan 0.000 0.268 100 P C 0.040 177.299 177.300 -0.068 0.000 1.205 100 P CA 0.320 63.422 63.100 0.002 0.000 0.771 100 P CB 0.385 32.105 31.700 0.035 0.000 0.858 101 R N 2.070 122.478 120.500 -0.154 0.000 2.623 101 R HA 0.320 4.659 4.340 -0.001 0.000 0.271 101 R C -0.070 175.920 176.300 -0.516 0.000 1.043 101 R CA -0.221 55.680 56.100 -0.331 0.000 1.083 101 R CB -0.630 29.415 30.300 -0.425 0.000 0.974 101 R HN 0.459 nan 8.270 nan 0.000 0.436 102 V N 3.001 122.666 119.914 -0.415 0.000 2.398 102 V HA 0.415 4.535 4.120 -0.001 0.000 0.286 102 V C 0.315 176.199 176.094 -0.350 0.000 1.026 102 V CA -0.233 61.880 62.300 -0.311 0.000 0.868 102 V CB 1.358 33.127 31.823 -0.089 0.000 0.982 102 V HN 0.869 nan 8.190 nan 0.000 0.443 103 F N 3.480 123.493 119.950 0.106 0.000 2.656 103 F HA 0.352 4.879 4.527 -0.001 0.000 0.291 103 F C 0.359 176.278 175.800 0.199 0.000 1.122 103 F CA 0.052 58.124 58.000 0.121 0.000 1.427 103 F CB 0.395 39.457 39.000 0.104 0.000 1.125 103 F HN 0.497 nan 8.300 nan 0.000 0.583 104 Y N -0.242 120.173 120.300 0.192 0.000 2.661 104 Y HA 0.437 4.987 4.550 -0.001 0.000 0.339 104 Y C -1.327 174.637 175.900 0.106 0.000 1.186 104 Y CA -1.443 56.734 58.100 0.130 0.000 1.137 104 Y CB 0.897 39.433 38.460 0.126 0.000 1.354 104 Y HN -0.117 nan 8.280 nan 0.000 0.469 105 S N 2.872 118.101 115.700 -0.785 0.000 2.567 105 S HA 0.631 5.101 4.470 -0.001 0.000 0.270 105 S C -2.138 171.993 174.600 -0.781 0.000 1.152 105 S CA -0.746 57.117 58.200 -0.562 0.000 0.835 105 S CB 2.315 65.387 63.200 -0.213 0.000 1.115 105 S HN 0.778 nan 8.310 nan 0.000 0.459 106 D N -0.162 120.016 120.400 -0.370 0.000 2.891 106 D HA 0.511 5.151 4.640 -0.001 0.000 0.224 106 D C 0.742 177.013 176.300 -0.048 0.000 1.321 106 D CA -0.325 53.556 54.000 -0.198 0.000 0.929 106 D CB 1.874 42.639 40.800 -0.058 0.000 1.551 106 D HN 0.407 nan 8.370 nan 0.000 0.574 107 T N 2.206 116.735 114.554 -0.041 0.000 2.643 107 T HA -0.153 4.196 4.350 -0.001 0.000 0.264 107 T C 1.366 176.084 174.700 0.029 0.000 1.045 107 T CA 1.391 63.481 62.100 -0.017 0.000 1.155 107 T CB -0.162 68.685 68.868 -0.035 0.000 0.863 107 T HN 0.533 nan 8.240 nan 0.000 0.420 108 E N 0.882 121.112 120.200 0.049 0.000 2.097 108 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 108 E C 2.047 178.778 176.600 0.218 0.000 1.000 108 E CA 1.006 57.465 56.400 0.098 0.000 0.804 108 E CB -0.190 29.562 29.700 0.088 0.000 0.740 108 E HN 0.335 nan 8.360 nan 0.000 0.454 109 M N -0.681 119.042 119.600 0.204 0.000 2.595 109 M HA 0.128 4.608 4.480 -0.001 0.000 0.248 109 M C 0.912 177.419 176.300 0.344 0.000 1.119 109 M CA 0.450 55.915 55.300 0.274 0.000 1.079 109 M CB -0.384 32.315 32.600 0.165 0.000 1.472 109 M HN 0.124 nan 8.290 nan 0.000 0.501 110 A N 1.194 124.145 122.820 0.218 0.000 2.745 110 A HA -0.114 4.205 4.320 -0.001 0.000 0.296 110 A C 0.386 178.072 177.584 0.171 0.000 1.500 110 A CA 0.756 52.885 52.037 0.152 0.000 0.766 110 A CB -2.565 16.505 19.000 0.116 0.000 1.030 110 A HN 0.493 nan 8.150 nan 0.000 0.489 111 V N -2.834 117.171 119.914 0.151 0.000 2.581 111 V HA 0.927 5.047 4.120 -0.001 0.000 0.303 111 V C 0.151 176.318 176.094 0.121 0.000 1.041 111 V CA -0.138 62.264 62.300 0.171 0.000 0.907 111 V CB 1.964 33.918 31.823 0.218 0.000 0.994 111 V HN 0.707 nan 8.190 nan 0.000 0.442 112 T N 3.871 118.513 114.554 0.148 0.000 2.786 112 T HA 0.573 4.923 4.350 -0.001 0.000 0.283 112 T C -0.401 174.417 174.700 0.196 0.000 0.992 112 T CA -0.320 61.858 62.100 0.130 0.000 0.954 112 T CB 1.468 70.399 68.868 0.105 0.000 0.934 112 T HN 0.679 nan 8.240 nan 0.000 0.440 113 V N 6.308 126.364 119.914 0.237 0.000 2.350 113 V HA 0.616 4.735 4.120 -0.001 0.000 0.276 113 V C 0.145 176.426 176.094 0.313 0.000 1.028 113 V CA -0.581 61.905 62.300 0.309 0.000 0.860 113 V CB 0.640 32.695 31.823 0.387 0.000 0.990 113 V HN 0.905 nan 8.190 nan 0.000 0.453 114 M N 1.991 121.771 119.600 0.300 0.000 2.631 114 M HA 0.679 5.159 4.480 -0.001 0.000 0.288 114 M C -0.335 176.157 176.300 0.321 0.000 1.260 114 M CA -0.785 54.626 55.300 0.185 0.000 0.842 114 M CB 2.040 34.697 32.600 0.096 0.000 1.743 114 M HN 0.503 nan 8.290 nan 0.000 0.461 115 E N 1.584 121.904 120.200 0.199 0.000 2.653 115 E HA -0.134 4.216 4.350 -0.001 0.000 0.264 115 E C -1.065 175.662 176.600 0.211 0.000 0.949 115 E CA 0.486 57.065 56.400 0.298 0.000 0.953 115 E CB 0.504 30.266 29.700 0.102 0.000 0.925 115 E HN 0.670 nan 8.360 nan 0.000 0.475 116 D N 3.709 124.236 120.400 0.212 0.000 2.308 116 D HA 0.099 4.739 4.640 -0.001 0.000 0.251 116 D C 0.015 176.392 176.300 0.129 0.000 1.127 116 D CA -0.082 54.024 54.000 0.176 0.000 0.876 116 D CB 0.689 41.624 40.800 0.226 0.000 1.176 116 D HN 0.415 nan 8.370 nan 0.000 0.446 117 L N 2.748 123.910 121.223 -0.102 0.000 3.066 117 L HA 0.189 4.529 4.340 -0.001 0.000 0.265 117 L C 1.699 178.161 176.870 -0.681 0.000 1.232 117 L CA -0.298 54.275 54.840 -0.445 0.000 1.031 117 L CB 0.192 41.758 42.059 -0.822 0.000 1.379 117 L HN 0.273 nan 8.230 nan 0.000 0.563 118 S N -0.011 115.564 115.700 -0.209 0.000 2.440 118 S HA -0.180 4.290 4.470 -0.001 0.000 0.240 118 S C 1.835 176.387 174.600 -0.080 0.000 1.014 118 S CA 1.440 59.560 58.200 -0.134 0.000 0.980 118 S CB -0.469 62.701 63.200 -0.050 0.000 0.775 118 S HN 0.636 nan 8.310 nan 0.000 0.499 119 H N 0.262 119.281 119.070 -0.085 0.000 2.556 119 H HA 0.307 4.862 4.556 -0.001 0.000 0.268 119 H C 0.449 175.769 175.328 -0.013 0.000 0.996 119 H CA 0.177 56.209 56.048 -0.026 0.000 1.157 119 H CB -0.465 29.297 29.762 0.001 0.000 1.355 119 H HN 0.327 nan 8.280 nan 0.000 0.597 120 L N 0.231 121.182 121.223 -0.453 0.000 2.279 120 L HA 0.461 4.801 4.340 -0.001 0.000 0.262 120 L C -0.007 176.937 176.870 0.123 0.000 1.019 120 L CA -1.214 53.494 54.840 -0.220 0.000 0.823 120 L CB 2.288 44.142 42.059 -0.340 0.000 1.358 120 L HN -0.107 nan 8.230 nan 0.000 0.432 121 K N 0.831 121.357 120.400 0.210 0.000 2.207 121 K HA 0.465 4.785 4.320 -0.001 0.000 0.255 121 K C -0.762 175.924 176.600 0.144 0.000 0.941 121 K CA -0.848 55.577 56.287 0.230 0.000 0.825 121 K CB 1.401 34.011 32.500 0.182 0.000 1.119 121 K HN 0.323 nan 8.250 nan 0.000 0.430 122 I N 3.822 124.361 120.570 -0.052 0.000 2.683 122 I HA -0.084 4.086 4.170 -0.001 0.000 0.286 122 I C 1.489 177.568 176.117 -0.064 0.000 1.175 122 I CA 0.613 61.743 61.300 -0.283 0.000 1.429 122 I CB 0.522 38.349 38.000 -0.289 0.000 1.371 122 I HN 0.896 nan 8.210 nan 0.000 0.569 123 A N 7.797 130.574 122.820 -0.072 0.000 1.940 123 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 123 A C 2.395 180.059 177.584 0.133 0.000 1.176 123 A CA 1.358 53.453 52.037 0.096 0.000 0.631 123 A CB -0.356 18.664 19.000 0.034 0.000 0.814 123 A HN 0.810 nan 8.150 nan 0.000 0.446 124 R N -0.157 120.367 120.500 0.040 0.000 2.073 124 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 124 R C 2.333 178.650 176.300 0.027 0.000 1.134 124 R CA 1.938 58.055 56.100 0.029 0.000 0.952 124 R CB -0.300 30.016 30.300 0.026 0.000 0.850 124 R HN 0.575 nan 8.270 nan 0.000 0.433 125 K N -0.536 119.880 120.400 0.027 0.000 2.032 125 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 125 K C 1.982 178.608 176.600 0.044 0.000 1.048 125 K CA 1.842 58.146 56.287 0.029 0.000 0.927 125 K CB -0.491 32.025 32.500 0.027 0.000 0.712 125 K HN 0.334 nan 8.250 nan 0.000 0.441 126 G N 1.484 110.351 108.800 0.111 0.000 2.491 126 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 126 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 126 G C 1.537 176.399 174.900 -0.062 0.000 1.180 126 G CA 1.102 46.270 45.100 0.113 0.000 0.774 126 G HN 0.256 nan 8.290 nan 0.000 0.562 127 L N 0.062 121.267 121.223 -0.029 0.000 2.046 127 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 127 L C 2.859 179.677 176.870 -0.085 0.000 1.077 127 L CA 0.609 55.389 54.840 -0.101 0.000 0.747 127 L CB -0.338 41.694 42.059 -0.044 0.000 0.896 127 L HN 0.191 nan 8.230 nan 0.000 0.432 128 I N -0.184 120.357 120.570 -0.049 0.000 2.264 128 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 128 I C 2.143 178.232 176.117 -0.048 0.000 1.111 128 I CA 1.372 62.645 61.300 -0.045 0.000 1.382 128 I CB -0.260 37.724 38.000 -0.026 0.000 1.060 128 I HN 0.301 nan 8.210 nan 0.000 0.418 129 E N 0.282 120.453 120.200 -0.048 0.000 2.427 129 E HA -0.003 4.346 4.350 -0.001 0.000 0.196 129 E C 1.538 178.095 176.600 -0.072 0.000 1.028 129 E CA 0.649 57.020 56.400 -0.048 0.000 0.864 129 E CB 0.117 29.798 29.700 -0.032 0.000 0.813 129 E HN 0.627 nan 8.360 nan 0.000 0.514 130 G N 1.092 109.830 108.800 -0.104 0.000 2.184 130 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.206 130 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.206 130 G C -0.052 174.741 174.900 -0.179 0.000 0.995 130 G CA -0.425 44.602 45.100 -0.122 0.000 0.651 130 G HN 0.083 nan 8.290 nan 0.000 0.511 131 E N 0.532 120.577 120.200 -0.258 0.000 2.442 131 E HA 0.175 4.525 4.350 -0.001 0.000 0.262 131 E C 0.762 177.061 176.600 -0.503 0.000 1.004 131 E CA -0.092 56.043 56.400 -0.443 0.000 0.928 131 E CB 0.466 29.710 29.700 -0.760 0.000 0.937 131 E HN 0.291 nan 8.360 nan 0.000 0.446 132 N N 1.051 119.507 118.700 -0.407 0.000 2.250 132 N HA -0.043 4.697 4.740 -0.001 0.000 0.190 132 N C -0.665 174.824 175.510 -0.035 0.000 1.116 132 N CA 0.002 52.922 53.050 -0.216 0.000 0.881 132 N CB -0.001 38.395 38.487 -0.152 0.000 1.006 132 N HN 0.337 nan 8.380 nan 0.000 0.491 133 Y N 0.681 121.002 120.300 0.034 0.000 2.975 133 Y HA -0.149 4.401 4.550 -0.001 0.000 0.194 133 Y C -1.279 174.666 175.900 0.075 0.000 1.437 133 Y CA -0.674 57.439 58.100 0.022 0.000 0.863 133 Y CB -1.659 36.812 38.460 0.019 0.000 1.368 133 Y HN 0.209 nan 8.280 nan 0.000 0.365 134 P HA -0.196 nan 4.420 nan 0.000 0.222 134 P C 0.878 178.180 177.300 0.003 0.000 1.142 134 P CA 1.896 64.951 63.100 -0.076 0.000 0.788 134 P CB 0.301 31.809 31.700 -0.320 0.000 0.767 135 H N -2.121 116.989 119.070 0.066 0.000 2.652 135 H HA 0.184 4.740 4.556 -0.001 0.000 0.274 135 H C 1.756 176.930 175.328 -0.257 0.000 1.021 135 H CA -0.515 55.428 56.048 -0.175 0.000 1.187 135 H CB -0.330 29.189 29.762 -0.405 0.000 1.505 135 H HN 0.032 nan 8.280 nan 0.000 0.530 136 L N 1.414 122.656 121.223 0.032 0.000 2.042 136 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 136 L C 2.145 178.981 176.870 -0.057 0.000 1.076 136 L CA 1.922 56.723 54.840 -0.066 0.000 0.749 136 L CB -0.428 41.519 42.059 -0.188 0.000 0.893 136 L HN 0.166 nan 8.230 nan 0.000 0.432 137 S N -1.291 114.405 115.700 -0.007 0.000 2.371 137 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 137 S C 2.219 176.889 174.600 0.116 0.000 1.029 137 S CA 1.097 59.376 58.200 0.132 0.000 0.978 137 S CB -1.188 62.201 63.200 0.315 0.000 0.833 137 S HN 0.623 nan 8.310 nan 0.000 0.466 138 Q N 2.068 121.927 119.800 0.099 0.000 2.014 138 Q HA -0.252 4.088 4.340 -0.001 0.000 0.207 138 Q C 1.868 177.955 176.000 0.145 0.000 0.993 138 Q CA 2.330 58.184 55.803 0.085 0.000 0.850 138 Q CB -1.869 26.889 28.738 0.033 0.000 0.916 138 Q HN 0.947 nan 8.270 nan 0.000 0.417 139 H N -0.503 118.614 119.070 0.078 0.000 2.267 139 H HA -0.081 4.475 4.556 -0.001 0.000 0.297 139 H C 2.189 177.520 175.328 0.005 0.000 1.080 139 H CA 0.914 56.993 56.048 0.051 0.000 1.278 139 H CB 0.069 29.852 29.762 0.036 0.000 1.365 139 H HN 0.408 nan 8.280 nan 0.000 0.489 140 I N 0.719 121.306 120.570 0.029 0.000 2.286 140 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 140 I C 2.746 178.844 176.117 -0.031 0.000 1.115 140 I CA 1.218 62.402 61.300 -0.193 0.000 1.392 140 I CB -1.569 35.988 38.000 -0.739 0.000 1.065 140 I HN 0.365 nan 8.210 nan 0.000 0.418 141 G N 0.617 109.442 108.800 0.043 0.000 2.491 141 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.218 141 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.218 141 G C 1.597 176.593 174.900 0.159 0.000 1.180 141 G CA 0.979 46.154 45.100 0.125 0.000 0.774 141 G HN 0.514 nan 8.290 nan 0.000 0.562 142 E N -0.511 119.776 120.200 0.146 0.000 2.077 142 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 142 E C 2.123 178.806 176.600 0.137 0.000 0.989 142 E CA 0.728 57.210 56.400 0.137 0.000 0.800 142 E CB -0.309 29.488 29.700 0.162 0.000 0.746 142 E HN 0.371 nan 8.360 nan 0.000 0.452 143 F N 1.416 121.375 119.950 0.016 0.000 2.063 143 F HA -0.282 4.244 4.527 -0.001 0.000 0.298 143 F C 1.980 177.813 175.800 0.055 0.000 1.109 143 F CA 1.960 59.950 58.000 -0.016 0.000 1.212 143 F CB -0.240 38.698 39.000 -0.103 0.000 0.973 143 F HN 0.021 nan 8.300 nan 0.000 0.480 144 L N -0.377 120.997 121.223 0.251 0.000 2.044 144 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 144 L C 2.893 179.996 176.870 0.387 0.000 1.075 144 L CA 1.210 56.212 54.840 0.270 0.000 0.747 144 L CB -1.634 40.574 42.059 0.248 0.000 0.903 144 L HN 0.312 nan 8.230 nan 0.000 0.435 145 G N 0.374 109.422 108.800 0.412 0.000 2.529 145 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 145 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 145 G C 1.718 176.735 174.900 0.195 0.000 1.177 145 G CA 1.102 46.328 45.100 0.210 0.000 0.773 145 G HN 0.327 nan 8.290 nan 0.000 0.573 146 K N -0.123 120.356 120.400 0.131 0.000 2.067 146 K HA 0.001 4.321 4.320 -0.001 0.000 0.203 146 K C 2.999 179.670 176.600 0.119 0.000 1.048 146 K CA 1.391 57.803 56.287 0.207 0.000 0.954 146 K CB -0.349 32.264 32.500 0.188 0.000 0.737 146 K HN 0.444 nan 8.250 nan 0.000 0.444 147 T N 0.703 115.183 114.554 -0.124 0.000 2.720 147 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 147 T C 1.995 176.653 174.700 -0.070 0.000 1.037 147 T CA 1.085 63.053 62.100 -0.220 0.000 1.144 147 T CB -0.454 68.117 68.868 -0.495 0.000 0.864 147 T HN 0.049 nan 8.240 nan 0.000 0.444 148 L N -1.010 120.260 121.223 0.078 0.000 2.131 148 L HA 0.209 4.548 4.340 -0.001 0.000 0.206 148 L C 2.483 179.505 176.870 0.253 0.000 1.087 148 L CA 0.905 55.851 54.840 0.175 0.000 0.767 148 L CB -0.591 41.664 42.059 0.326 0.000 0.917 148 L HN 0.156 nan 8.230 nan 0.000 0.441 149 F N 0.282 120.300 119.950 0.114 0.000 2.113 149 F HA -0.236 4.291 4.527 -0.001 0.000 0.297 149 F C 2.016 177.661 175.800 -0.258 0.000 1.103 149 F CA 1.498 59.412 58.000 -0.144 0.000 1.248 149 F CB -0.277 38.352 39.000 -0.618 0.000 0.999 149 F HN -0.057 nan 8.300 nan 0.000 0.475 150 Y N -0.379 119.817 120.300 -0.172 0.000 2.553 150 Y HA 0.069 4.619 4.550 -0.001 0.000 0.303 150 Y C 1.821 177.534 175.900 -0.311 0.000 1.194 150 Y CA 0.665 58.565 58.100 -0.333 0.000 1.305 150 Y CB -0.358 37.768 38.460 -0.556 0.000 1.045 150 Y HN -0.001 nan 8.280 nan 0.000 0.514 151 S N -1.693 113.914 115.700 -0.156 0.000 2.666 151 S HA 0.081 4.551 4.470 -0.001 0.000 0.239 151 S C 0.726 175.304 174.600 -0.037 0.000 1.031 151 S CA -0.143 58.009 58.200 -0.081 0.000 1.015 151 S CB 0.106 63.205 63.200 -0.170 0.000 0.981 151 S HN 0.316 nan 8.310 nan 0.000 0.547 152 S N 1.242 116.843 115.700 -0.164 0.000 2.681 152 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 152 S C 0.483 174.927 174.600 -0.260 0.000 1.209 152 S CA -0.575 57.523 58.200 -0.169 0.000 0.988 152 S CB 0.532 63.621 63.200 -0.185 0.000 1.006 152 S HN 0.136 nan 8.310 nan 0.000 0.558 153 D N 0.047 120.252 120.400 -0.326 0.000 2.311 153 D HA -0.109 4.531 4.640 -0.001 0.000 0.212 153 D C 1.149 177.242 176.300 -0.345 0.000 0.972 153 D CA 1.367 55.177 54.000 -0.317 0.000 0.887 153 D CB -0.226 40.400 40.800 -0.290 0.000 0.915 153 D HN 0.674 nan 8.370 nan 0.000 0.497 154 Y N 0.891 121.023 120.300 -0.280 0.000 2.373 154 Y HA 0.031 4.581 4.550 -0.001 0.000 0.293 154 Y C 2.462 178.053 175.900 -0.515 0.000 1.129 154 Y CA 0.622 58.463 58.100 -0.431 0.000 1.226 154 Y CB -0.366 37.758 38.460 -0.559 0.000 1.000 154 Y HN -0.053 nan 8.280 nan 0.000 0.549 155 A N -0.860 121.655 122.820 -0.508 0.000 2.140 155 A HA 0.350 4.670 4.320 -0.001 0.000 0.209 155 A C 0.487 177.992 177.584 -0.133 0.000 1.181 155 A CA 0.093 51.899 52.037 -0.385 0.000 0.824 155 A CB -0.053 18.585 19.000 -0.604 0.000 0.879 155 A HN 0.215 nan 8.150 nan 0.000 0.480 156 L N 0.411 121.553 121.223 -0.135 0.000 2.342 156 L HA 0.382 4.722 4.340 -0.001 0.000 0.271 156 L C -0.509 176.327 176.870 -0.058 0.000 1.008 156 L CA -0.899 53.907 54.840 -0.057 0.000 0.818 156 L CB 1.788 43.827 42.059 -0.033 0.000 1.296 156 L HN 0.180 nan 8.230 nan 0.000 0.427 157 E N 2.393 122.574 120.200 -0.032 0.000 2.452 157 E HA -0.047 4.302 4.350 -0.001 0.000 0.261 157 E C -1.655 174.919 176.600 -0.044 0.000 0.987 157 E CA -1.148 55.233 56.400 -0.032 0.000 0.926 157 E CB 0.552 30.241 29.700 -0.018 0.000 0.934 157 E HN 0.346 nan 8.360 nan 0.000 0.452 158 P HA -0.219 nan 4.420 nan 0.000 0.216 158 P C 0.827 178.093 177.300 -0.057 0.000 1.153 158 P CA 1.360 64.425 63.100 -0.059 0.000 0.858 158 P CB 0.229 31.900 31.700 -0.047 0.000 0.789 159 K N -0.552 119.824 120.400 -0.040 0.000 2.074 159 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 159 K C 1.901 178.478 176.600 -0.038 0.000 1.048 159 K CA 1.554 57.820 56.287 -0.036 0.000 0.926 159 K CB -0.823 31.663 32.500 -0.024 0.000 0.713 159 K HN 0.021 nan 8.250 nan 0.000 0.444 160 V N 1.644 121.540 119.914 -0.031 0.000 2.283 160 V HA -0.230 3.890 4.120 -0.001 0.000 0.243 160 V C 2.376 178.445 176.094 -0.041 0.000 1.039 160 V CA 1.489 63.776 62.300 -0.021 0.000 1.016 160 V CB -0.471 31.350 31.823 -0.003 0.000 0.650 160 V HN 0.315 nan 8.190 nan 0.000 0.449 161 K N 0.903 121.267 120.400 -0.061 0.000 2.059 161 K HA -0.279 4.040 4.320 -0.001 0.000 0.212 161 K C 2.157 178.624 176.600 -0.222 0.000 1.050 161 K CA 2.071 58.287 56.287 -0.118 0.000 0.927 161 K CB -0.338 32.096 32.500 -0.111 0.000 0.714 161 K HN 0.436 nan 8.250 nan 0.000 0.447 162 K N 0.052 120.353 120.400 -0.166 0.000 2.209 162 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 162 K C 2.569 179.084 176.600 -0.141 0.000 1.048 162 K CA 1.781 57.966 56.287 -0.170 0.000 0.940 162 K CB -0.186 32.251 32.500 -0.104 0.000 0.729 162 K HN 0.382 nan 8.250 nan 0.000 0.451 163 Q N 1.360 121.104 119.800 -0.093 0.000 2.079 163 Q HA -0.070 4.269 4.340 -0.001 0.000 0.200 163 Q C 2.070 178.050 176.000 -0.034 0.000 0.974 163 Q CA 1.399 57.171 55.803 -0.051 0.000 0.840 163 Q CB -0.940 27.785 28.738 -0.022 0.000 0.898 163 Q HN 0.339 nan 8.270 nan 0.000 0.430 164 L N 0.399 121.605 121.223 -0.028 0.000 2.083 164 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 164 L C 2.602 179.509 176.870 0.061 0.000 1.083 164 L CA 1.105 56.015 54.840 0.117 0.000 0.752 164 L CB -0.627 41.550 42.059 0.198 0.000 0.899 164 L HN 0.330 nan 8.230 nan 0.000 0.433 165 V N 0.017 119.719 119.914 -0.354 0.000 2.392 165 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 165 V C 2.512 178.602 176.094 -0.008 0.000 1.059 165 V CA 1.863 63.984 62.300 -0.298 0.000 1.051 165 V CB -0.594 31.001 31.823 -0.380 0.000 0.658 165 V HN 0.426 nan 8.190 nan 0.000 0.455 166 K N 0.144 120.526 120.400 -0.030 0.000 1.985 166 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 166 K C 2.341 178.941 176.600 0.001 0.000 1.047 166 K CA 1.905 58.187 56.287 -0.009 0.000 0.932 166 K CB -0.325 32.158 32.500 -0.030 0.000 0.716 166 K HN 0.640 nan 8.250 nan 0.000 0.439 167 Q N -0.009 119.781 119.800 -0.018 0.000 2.226 167 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 167 Q C 1.030 176.852 176.000 -0.298 0.000 0.975 167 Q CA 1.431 57.139 55.803 -0.158 0.000 0.866 167 Q CB 0.037 28.656 28.738 -0.199 0.000 0.915 167 Q HN 0.257 nan 8.270 nan 0.000 0.440 168 F N 1.001 121.010 119.950 0.098 0.000 2.693 168 F HA 0.238 4.765 4.527 -0.000 0.000 0.303 168 F C 0.353 176.250 175.800 0.162 0.000 1.097 168 F CA -0.142 57.949 58.000 0.152 0.000 1.330 168 F CB 0.552 39.699 39.000 0.245 0.000 1.067 168 F HN -0.180 nan 8.300 nan 0.000 0.565 169 T N 1.565 116.244 114.554 0.209 0.000 2.866 169 T HA -0.110 4.240 4.350 -0.001 0.000 0.293 169 T C 0.575 175.328 174.700 0.088 0.000 1.005 169 T CA 0.535 62.724 62.100 0.148 0.000 1.162 169 T CB -0.087 68.821 68.868 0.066 0.000 0.968 169 T HN 0.063 nan 8.240 nan 0.000 0.530 170 N N 4.328 123.060 118.700 0.054 0.000 2.757 170 N HA 0.280 5.020 4.740 -0.001 0.000 0.296 170 N C -2.043 173.399 175.510 -0.113 0.000 1.874 170 N CA -2.072 50.964 53.050 -0.023 0.000 0.885 170 N CB 1.060 39.564 38.487 0.029 0.000 1.242 170 N HN 0.253 nan 8.380 nan 0.000 0.488 171 P HA -0.097 nan 4.420 nan 0.000 0.215 171 P C 0.910 178.164 177.300 -0.078 0.000 1.153 171 P CA 1.298 64.348 63.100 -0.083 0.000 0.853 171 P CB 0.644 32.312 31.700 -0.053 0.000 0.788 172 E N -0.820 119.332 120.200 -0.082 0.000 2.072 172 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 172 E C 1.999 178.546 176.600 -0.089 0.000 0.982 172 E CA 0.712 57.067 56.400 -0.075 0.000 0.803 172 E CB -0.440 29.210 29.700 -0.083 0.000 0.755 172 E HN 0.131 nan 8.360 nan 0.000 0.453 173 L N 0.577 121.701 121.223 -0.165 0.000 2.093 173 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 173 L C 2.482 179.354 176.870 0.004 0.000 1.085 173 L CA 0.999 55.678 54.840 -0.268 0.000 0.755 173 L CB -0.973 40.729 42.059 -0.595 0.000 0.904 173 L HN 0.344 nan 8.230 nan 0.000 0.435 174 C N 0.114 119.376 119.300 -0.064 0.000 2.425 174 C HA -0.184 4.275 4.460 -0.001 0.000 0.277 174 C C 2.579 177.636 174.990 0.112 0.000 1.280 174 C CA 1.039 60.032 59.018 -0.042 0.000 1.744 174 C CB -0.644 26.870 27.740 -0.377 0.000 1.989 174 C HN 0.575 nan 8.230 nan 0.000 0.491 175 D N 0.613 121.044 120.400 0.052 0.000 2.144 175 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 175 D C 1.862 178.238 176.300 0.127 0.000 0.984 175 D CA 1.203 55.251 54.000 0.080 0.000 0.834 175 D CB -0.227 40.593 40.800 0.034 0.000 0.955 175 D HN 0.481 nan 8.370 nan 0.000 0.465 176 I N 0.077 120.737 120.570 0.150 0.000 2.099 176 I HA -0.295 3.875 4.170 -0.001 0.000 0.239 176 I C 2.294 178.542 176.117 0.217 0.000 1.066 176 I CA 1.552 62.972 61.300 0.200 0.000 1.324 176 I CB -0.691 37.482 38.000 0.288 0.000 1.037 176 I HN 0.107 nan 8.210 nan 0.000 0.401 177 T N -0.018 114.701 114.554 0.275 0.000 2.746 177 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 177 T C 1.723 176.509 174.700 0.143 0.000 1.039 177 T CA 1.413 63.606 62.100 0.153 0.000 1.142 177 T CB -0.342 68.617 68.868 0.152 0.000 0.866 177 T HN 0.375 nan 8.240 nan 0.000 0.444 178 E N 0.543 120.887 120.200 0.239 0.000 2.160 178 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 178 E C 2.550 179.328 176.600 0.296 0.000 0.991 178 E CA 0.894 57.485 56.400 0.318 0.000 0.810 178 E CB -0.014 29.839 29.700 0.256 0.000 0.742 178 E HN 0.371 nan 8.360 nan 0.000 0.466 179 R N -0.155 120.473 120.500 0.215 0.000 2.057 179 R HA 0.072 4.411 4.340 -0.001 0.000 0.224 179 R C 2.397 178.814 176.300 0.194 0.000 1.136 179 R CA 0.703 56.922 56.100 0.198 0.000 0.968 179 R CB -0.100 30.290 30.300 0.150 0.000 0.863 179 R HN 0.170 nan 8.270 nan 0.000 0.433 180 L N 0.231 121.537 121.223 0.139 0.000 2.162 180 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 180 L C 2.317 179.203 176.870 0.026 0.000 1.086 180 L CA 0.707 55.601 54.840 0.091 0.000 0.778 180 L CB -0.189 41.911 42.059 0.068 0.000 0.928 180 L HN 0.017 nan 8.230 nan 0.000 0.446 181 V N -0.984 118.892 119.914 -0.064 0.000 2.346 181 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 181 V C 1.697 177.687 176.094 -0.173 0.000 1.037 181 V CA 1.653 63.779 62.300 -0.290 0.000 1.029 181 V CB -0.308 31.115 31.823 -0.667 0.000 0.663 181 V HN 0.251 nan 8.190 nan 0.000 0.454 182 F N -0.834 119.250 119.950 0.223 0.000 2.678 182 F HA 0.205 4.731 4.527 -0.001 0.000 0.305 182 F C 1.739 177.784 175.800 0.408 0.000 1.090 182 F CA 0.499 58.690 58.000 0.318 0.000 1.272 182 F CB 0.141 39.236 39.000 0.160 0.000 1.060 182 F HN 0.066 nan 8.300 nan 0.000 0.576 183 T N -2.028 112.858 114.554 0.553 0.000 3.400 183 T HA 0.010 4.360 4.350 -0.001 0.000 0.228 183 T C 1.159 176.158 174.700 0.498 0.000 0.992 183 T CA 0.218 62.630 62.100 0.520 0.000 1.222 183 T CB -0.257 68.811 68.868 0.335 0.000 1.236 183 T HN -0.206 nan 8.240 nan 0.000 0.357 184 D N 2.286 122.880 120.400 0.324 0.000 2.133 184 D HA -0.082 4.557 4.640 -0.001 0.000 0.192 184 D C -0.968 175.421 176.300 0.149 0.000 1.001 184 D CA 1.503 55.640 54.000 0.228 0.000 0.844 184 D CB -1.528 39.429 40.800 0.262 0.000 0.944 184 D HN 0.329 nan 8.370 nan 0.000 0.447 185 P HA -0.089 nan 4.420 nan 0.000 0.220 185 P C 1.003 178.286 177.300 -0.029 0.000 1.148 185 P CA 0.827 63.897 63.100 -0.049 0.000 0.803 185 P CB -0.192 31.284 31.700 -0.373 0.000 0.782 186 F N -2.814 117.228 119.950 0.153 0.000 2.797 186 F HA 0.199 4.726 4.527 -0.001 0.000 0.302 186 F C 0.920 176.441 175.800 -0.465 0.000 1.130 186 F CA 0.325 58.326 58.000 0.003 0.000 1.387 186 F CB -0.323 38.619 39.000 -0.097 0.000 1.107 186 F HN -0.197 nan 8.300 nan 0.000 0.577 187 F N -1.381 118.326 119.950 -0.404 0.000 2.691 187 F HA 0.277 4.804 4.527 -0.001 0.000 0.334 187 F C 0.180 175.076 175.800 -1.507 0.000 1.107 187 F CA -1.547 55.855 58.000 -0.998 0.000 0.991 187 F CB 0.393 38.843 39.000 -0.916 0.000 1.400 187 F HN -0.497 nan 8.300 nan 0.000 0.503 188 D N 0.598 120.261 120.400 -1.228 0.000 2.619 188 D HA 0.104 4.743 4.640 -0.001 0.000 0.224 188 D C -0.649 175.614 176.300 -0.061 0.000 1.133 188 D CA 0.283 53.737 54.000 -0.910 0.000 1.017 188 D CB -0.721 39.668 40.800 -0.685 0.000 1.077 188 D HN 0.433 nan 8.370 nan 0.000 0.503 189 H N 0.872 119.895 119.070 -0.078 0.000 2.499 189 H HA 0.102 4.657 4.556 -0.001 0.000 0.340 189 H C 0.948 176.310 175.328 0.056 0.000 1.148 189 H CA -1.190 54.860 56.048 0.003 0.000 1.215 189 H CB 1.636 31.415 29.762 0.028 0.000 1.529 189 H HN 0.095 nan 8.280 nan 0.000 0.510 190 D N 0.810 121.281 120.400 0.118 0.000 2.973 190 D HA -0.270 4.369 4.640 -0.001 0.000 0.203 190 D C 2.068 178.425 176.300 0.095 0.000 1.096 190 D CA 2.890 56.931 54.000 0.069 0.000 0.876 190 D CB -0.766 40.045 40.800 0.018 0.000 0.979 190 D HN 0.734 nan 8.370 nan 0.000 0.495 191 T N -1.709 112.918 114.554 0.122 0.000 3.113 191 T HA -0.049 4.300 4.350 -0.001 0.000 0.263 191 T C 0.845 175.627 174.700 0.136 0.000 1.143 191 T CA -0.100 62.065 62.100 0.107 0.000 1.090 191 T CB -0.040 68.893 68.868 0.109 0.000 0.922 191 T HN -0.051 nan 8.240 nan 0.000 0.521 192 N N 2.730 121.551 118.700 0.202 0.000 2.444 192 N HA 0.378 5.118 4.740 -0.001 0.000 0.255 192 N C -0.844 174.779 175.510 0.188 0.000 1.255 192 N CA 0.038 53.261 53.050 0.289 0.000 0.933 192 N CB 0.786 39.577 38.487 0.507 0.000 1.143 192 N HN 0.401 nan 8.380 nan 0.000 0.453 193 D N 0.617 121.173 120.400 0.259 0.000 2.354 193 D HA 0.303 4.942 4.640 -0.001 0.000 0.230 193 D C -1.709 174.768 176.300 0.296 0.000 1.361 193 D CA -0.437 53.617 54.000 0.090 0.000 0.992 193 D CB -0.198 40.583 40.800 -0.031 0.000 1.409 193 D HN 0.365 nan 8.370 nan 0.000 0.573 194 F N -0.089 119.955 119.950 0.156 0.000 2.641 194 F HA 0.651 5.177 4.527 -0.001 0.000 0.308 194 F C -0.211 175.650 175.800 0.102 0.000 1.105 194 F CA -1.231 56.846 58.000 0.128 0.000 0.964 194 F CB 0.737 39.771 39.000 0.057 0.000 1.294 194 F HN -0.137 nan 8.300 nan 0.000 0.442 195 E N 1.163 121.541 120.200 0.296 0.000 2.442 195 E HA 0.035 4.385 4.350 -0.001 0.000 0.262 195 E C 0.646 177.423 176.600 0.295 0.000 1.004 195 E CA 0.227 56.777 56.400 0.249 0.000 0.928 195 E CB 0.625 30.473 29.700 0.246 0.000 0.937 195 E HN 0.707 nan 8.360 nan 0.000 0.446 196 E N 2.052 122.371 120.200 0.199 0.000 2.209 196 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 196 E C 0.875 177.591 176.600 0.193 0.000 0.993 196 E CA 1.187 57.696 56.400 0.181 0.000 0.819 196 E CB 0.088 29.851 29.700 0.104 0.000 0.745 196 E HN 0.465 nan 8.360 nan 0.000 0.477 197 E N -0.738 119.596 120.200 0.222 0.000 2.268 197 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 197 E C 1.476 178.197 176.600 0.201 0.000 0.995 197 E CA 0.363 56.885 56.400 0.203 0.000 0.836 197 E CB -0.061 29.799 29.700 0.266 0.000 0.763 197 E HN 0.187 nan 8.360 nan 0.000 0.491 198 L N -0.074 121.276 121.223 0.211 0.000 2.446 198 L HA 0.122 4.462 4.340 -0.001 0.000 0.219 198 L C 2.081 178.989 176.870 0.064 0.000 1.116 198 L CA 0.637 55.599 54.840 0.205 0.000 0.844 198 L CB -0.071 42.057 42.059 0.116 0.000 0.970 198 L HN -0.054 nan 8.230 nan 0.000 0.457 199 R N 0.427 120.967 120.500 0.066 0.000 2.159 199 R HA -0.233 4.107 4.340 -0.001 0.000 0.249 199 R C -0.679 175.429 176.300 -0.319 0.000 1.136 199 R CA 2.541 58.590 56.100 -0.085 0.000 0.951 199 R CB -1.440 28.913 30.300 0.088 0.000 0.876 199 R HN 0.253 nan 8.270 nan 0.000 0.440 200 P HA -0.138 nan 4.420 nan 0.000 0.216 200 P C 0.725 177.633 177.300 -0.654 0.000 1.150 200 P CA 1.575 64.322 63.100 -0.588 0.000 0.837 200 P CB -0.131 31.064 31.700 -0.842 0.000 0.786 201 F N -1.355 118.438 119.950 -0.261 0.000 2.206 201 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 201 F C 2.332 177.871 175.800 -0.436 0.000 1.090 201 F CA 0.584 58.408 58.000 -0.293 0.000 1.323 201 F CB -1.697 37.149 39.000 -0.258 0.000 1.028 201 F HN -0.283 nan 8.300 nan 0.000 0.492 202 V N 0.512 120.145 119.914 -0.468 0.000 2.233 202 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 202 V C 2.268 177.707 176.094 -1.091 0.000 1.050 202 V CA 2.204 63.934 62.300 -0.950 0.000 1.010 202 V CB -0.659 30.294 31.823 -1.451 0.000 0.637 202 V HN 0.323 nan 8.190 nan 0.000 0.444 203 E N -0.295 119.399 120.200 -0.843 0.000 2.118 203 E HA -0.299 4.051 4.350 -0.001 0.000 0.195 203 E C 2.253 178.703 176.600 -0.251 0.000 0.992 203 E CA 1.488 57.594 56.400 -0.488 0.000 0.804 203 E CB -0.166 29.381 29.700 -0.256 0.000 0.741 203 E HN 0.533 nan 8.360 nan 0.000 0.458 204 K N 0.825 121.071 120.400 -0.256 0.000 2.063 204 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 204 K C 2.151 178.686 176.600 -0.108 0.000 1.048 204 K CA 1.041 57.241 56.287 -0.145 0.000 0.928 204 K CB -0.101 32.327 32.500 -0.121 0.000 0.713 204 K HN 0.059 nan 8.250 nan 0.000 0.442 205 L N -0.153 120.963 121.223 -0.179 0.000 2.072 205 L HA -0.079 4.261 4.340 -0.001 0.000 0.205 205 L C 1.724 178.623 176.870 0.048 0.000 1.079 205 L CA 1.439 56.222 54.840 -0.094 0.000 0.752 205 L CB -0.511 41.446 42.059 -0.171 0.000 0.906 205 L HN 0.282 nan 8.230 nan 0.000 0.436 206 W N 0.310 121.538 121.300 -0.119 0.000 2.374 206 W HA -0.083 4.577 4.660 -0.001 0.000 0.288 206 W C 1.979 178.421 176.519 -0.129 0.000 1.218 206 W CA 0.704 57.959 57.345 -0.150 0.000 1.245 206 W CB -1.259 28.131 29.460 -0.117 0.000 1.126 206 W HN 0.335 nan 8.180 nan 0.000 0.545 207 N N 0.201 118.978 118.700 0.127 0.000 2.398 207 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 207 N C 0.184 175.708 175.510 0.023 0.000 1.122 207 N CA 0.405 53.491 53.050 0.061 0.000 0.866 207 N CB -0.425 38.087 38.487 0.042 0.000 0.970 207 N HN -0.032 nan 8.380 nan 0.000 0.462 208 N N 1.682 120.392 118.700 0.017 0.000 2.719 208 N HA 0.041 4.780 4.740 -0.001 0.000 0.243 208 N C 0.017 175.522 175.510 -0.008 0.000 1.104 208 N CA -0.118 52.934 53.050 0.003 0.000 0.981 208 N CB 0.476 38.967 38.487 0.006 0.000 1.290 208 N HN -0.083 nan 8.380 nan 0.000 0.513 209 D N 0.407 120.801 120.400 -0.009 0.000 2.133 209 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 209 D C 1.694 177.982 176.300 -0.020 0.000 0.997 209 D CA 1.646 55.638 54.000 -0.014 0.000 0.840 209 D CB 0.043 40.842 40.800 -0.002 0.000 0.947 209 D HN 0.636 nan 8.370 nan 0.000 0.452 210 S N -0.459 115.232 115.700 -0.016 0.000 2.414 210 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 210 S C 2.156 176.740 174.600 -0.027 0.000 1.022 210 S CA 0.451 58.640 58.200 -0.019 0.000 0.958 210 S CB -0.413 62.777 63.200 -0.017 0.000 0.797 210 S HN 0.102 nan 8.310 nan 0.000 0.493 211 V N 2.147 122.048 119.914 -0.022 0.000 2.379 211 V HA -0.082 4.038 4.120 -0.001 0.000 0.245 211 V C 2.591 178.635 176.094 -0.082 0.000 1.044 211 V CA 1.807 64.095 62.300 -0.021 0.000 1.036 211 V CB -0.643 31.196 31.823 0.027 0.000 0.664 211 V HN 0.451 nan 8.190 nan 0.000 0.453 212 K N -0.102 120.240 120.400 -0.096 0.000 2.097 212 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 212 K C 2.035 178.552 176.600 -0.137 0.000 1.050 212 K CA 1.392 57.567 56.287 -0.186 0.000 0.938 212 K CB -0.281 32.115 32.500 -0.173 0.000 0.718 212 K HN 0.369 nan 8.250 nan 0.000 0.442 213 I N 1.447 121.976 120.570 -0.068 0.000 2.208 213 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 213 I C 2.167 178.255 176.117 -0.048 0.000 1.097 213 I CA 1.227 62.505 61.300 -0.037 0.000 1.363 213 I CB -0.173 37.817 38.000 -0.018 0.000 1.051 213 I HN 0.175 nan 8.210 nan 0.000 0.413 214 E N 0.809 120.972 120.200 -0.061 0.000 2.106 214 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 214 E C 2.331 178.890 176.600 -0.069 0.000 0.984 214 E CA 1.342 57.710 56.400 -0.053 0.000 0.806 214 E CB -0.321 29.355 29.700 -0.041 0.000 0.750 214 E HN 0.513 nan 8.360 nan 0.000 0.458 215 A N 1.662 124.384 122.820 -0.163 0.000 1.902 215 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 215 A C 2.449 179.976 177.584 -0.095 0.000 1.181 215 A CA 1.942 53.830 52.037 -0.248 0.000 0.623 215 A CB -0.572 17.874 19.000 -0.923 0.000 0.818 215 A HN 0.262 nan 8.150 nan 0.000 0.443 216 A N 0.030 122.801 122.820 -0.083 0.000 1.883 216 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 216 A C 2.119 179.708 177.584 0.009 0.000 1.186 216 A CA 1.999 54.033 52.037 -0.005 0.000 0.624 216 A CB -0.485 18.522 19.000 0.012 0.000 0.822 216 A HN 0.557 nan 8.150 nan 0.000 0.444 217 K N -0.569 119.835 120.400 0.006 0.000 2.097 217 K HA -0.005 4.315 4.320 -0.001 0.000 0.206 217 K C 1.862 178.487 176.600 0.042 0.000 1.049 217 K CA 1.307 57.608 56.287 0.023 0.000 0.933 217 K CB -0.348 32.160 32.500 0.014 0.000 0.717 217 K HN 0.457 nan 8.250 nan 0.000 0.442 218 L N 1.123 122.375 121.223 0.048 0.000 2.056 218 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 218 L C 2.591 179.504 176.870 0.072 0.000 1.078 218 L CA 1.203 56.120 54.840 0.129 0.000 0.749 218 L CB -0.291 41.889 42.059 0.201 0.000 0.901 218 L HN 0.145 nan 8.230 nan 0.000 0.433 219 K N 0.534 120.840 120.400 -0.156 0.000 2.097 219 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 219 K C 2.304 178.818 176.600 -0.143 0.000 1.049 219 K CA 1.251 57.236 56.287 -0.503 0.000 0.933 219 K CB 0.002 32.401 32.500 -0.168 0.000 0.717 219 K HN 0.085 nan 8.250 nan 0.000 0.442 220 K N 0.494 120.888 120.400 -0.010 0.000 2.097 220 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 220 K C 2.067 178.721 176.600 0.089 0.000 1.050 220 K CA 1.597 57.910 56.287 0.043 0.000 0.938 220 K CB -0.233 32.295 32.500 0.047 0.000 0.718 220 K HN 0.057 nan 8.250 nan 0.000 0.442 221 S N 0.158 115.942 115.700 0.141 0.000 2.368 221 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 221 S C 1.776 176.517 174.600 0.236 0.000 1.030 221 S CA 1.010 59.346 58.200 0.225 0.000 0.999 221 S CB -0.477 62.924 63.200 0.336 0.000 0.844 221 S HN 0.457 nan 8.310 nan 0.000 0.459 222 F N 1.745 121.718 119.950 0.039 0.000 2.171 222 F HA 0.017 4.544 4.527 -0.001 0.000 0.300 222 F C 1.774 177.597 175.800 0.039 0.000 1.090 222 F CA 1.331 59.302 58.000 -0.047 0.000 1.293 222 F CB -0.172 38.566 39.000 -0.437 0.000 1.013 222 F HN 0.194 nan 8.300 nan 0.000 0.486 223 L N -0.681 120.614 121.223 0.119 0.000 2.217 223 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 223 L C 2.117 179.015 176.870 0.047 0.000 1.107 223 L CA 1.742 56.624 54.840 0.070 0.000 0.783 223 L CB -0.628 41.475 42.059 0.074 0.000 0.919 223 L HN 0.328 nan 8.230 nan 0.000 0.442 224 T N -7.518 107.072 114.554 0.060 0.000 2.964 224 T HA 0.109 4.459 4.350 -0.001 0.000 0.250 224 T C 0.984 175.723 174.700 0.065 0.000 0.982 224 T CA -0.173 61.963 62.100 0.060 0.000 0.959 224 T CB 0.177 69.082 68.868 0.060 0.000 1.141 224 T HN -0.066 nan 8.240 nan 0.000 0.494 225 S N 2.542 118.288 115.700 0.076 0.000 3.530 225 S HA 0.602 5.072 4.470 -0.001 0.000 0.279 225 S C 0.588 175.216 174.600 0.047 0.000 1.280 225 S CA -0.492 57.761 58.200 0.088 0.000 0.946 225 S CB -0.334 62.959 63.200 0.154 0.000 1.501 225 S HN 0.682 nan 8.310 nan 0.000 0.498 226 A N 3.240 126.093 122.820 0.055 0.000 3.037 226 A HA 0.245 4.564 4.320 -0.001 0.000 0.272 226 A C 1.027 178.681 177.584 0.116 0.000 1.723 226 A CA -0.378 51.706 52.037 0.077 0.000 1.413 226 A CB -0.228 18.821 19.000 0.082 0.000 1.112 226 A HN 0.753 nan 8.150 nan 0.000 0.606 227 E N 0.119 120.360 120.200 0.068 0.000 2.102 227 E HA 0.052 4.401 4.350 -0.001 0.000 0.190 227 E C 0.460 177.090 176.600 0.051 0.000 0.971 227 E CA 0.871 57.310 56.400 0.066 0.000 0.821 227 E CB 0.309 30.071 29.700 0.103 0.000 0.777 227 E HN 0.537 nan 8.360 nan 0.000 0.460 228 T N -0.457 114.032 114.554 -0.109 0.000 2.787 228 T HA 0.330 4.679 4.350 -0.001 0.000 0.297 228 T C -1.880 172.159 174.700 -1.100 0.000 1.221 228 T CA -0.768 61.094 62.100 -0.396 0.000 1.006 228 T CB 1.299 70.066 68.868 -0.169 0.000 1.328 228 T HN -0.075 nan 8.240 nan 0.000 0.509 229 L N 3.998 124.429 121.223 -1.320 0.000 2.342 229 L HA 0.571 4.911 4.340 -0.001 0.000 0.285 229 L C -0.194 176.322 176.870 -0.590 0.000 1.095 229 L CA -0.150 53.978 54.840 -1.185 0.000 0.843 229 L CB -0.905 40.549 42.059 -1.008 0.000 1.201 229 L HN 0.556 nan 8.230 nan 0.000 0.445 230 I N 0.739 121.005 120.570 -0.507 0.000 2.783 230 I HA 0.325 4.495 4.170 -0.001 0.000 0.312 230 I C 1.093 177.193 176.117 -0.028 0.000 0.988 230 I CA -0.619 60.552 61.300 -0.215 0.000 1.182 230 I CB 1.055 38.920 38.000 -0.225 0.000 1.368 230 I HN 0.635 nan 8.210 nan 0.000 0.511 231 H N 3.340 122.453 119.070 0.071 0.000 2.363 231 H HA 0.011 4.567 4.556 -0.001 0.000 0.301 231 H C 1.521 176.993 175.328 0.240 0.000 1.074 231 H CA 2.061 58.210 56.048 0.169 0.000 1.354 231 H CB 0.275 30.168 29.762 0.218 0.000 1.397 231 H HN 1.040 nan 8.280 nan 0.000 0.516 232 G N 0.550 109.617 108.800 0.445 0.000 2.199 232 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 232 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 232 G C 0.241 175.414 174.900 0.455 0.000 0.982 232 G CA 0.704 46.077 45.100 0.455 0.000 0.632 232 G HN 0.593 nan 8.290 nan 0.000 0.529 233 D N -0.714 120.034 120.400 0.581 0.000 3.404 233 D HA 0.196 4.836 4.640 -0.001 0.000 0.329 233 D C 0.190 176.673 176.300 0.305 0.000 1.421 233 D CA -0.524 53.669 54.000 0.321 0.000 0.742 233 D CB -0.338 40.436 40.800 -0.044 0.000 1.290 233 D HN 0.102 nan 8.370 nan 0.000 0.600 234 L N 3.134 124.453 121.223 0.161 0.000 2.536 234 L HA 0.305 4.645 4.340 -0.001 0.000 0.242 234 L C -0.260 176.594 176.870 -0.026 0.000 1.280 234 L CA 0.115 54.813 54.840 -0.237 0.000 1.221 234 L CB -1.606 40.286 42.059 -0.280 0.000 1.449 234 L HN 0.349 nan 8.230 nan 0.000 0.405 235 H N -2.029 117.043 119.070 0.002 0.000 2.530 235 H HA 0.474 5.029 4.556 -0.001 0.000 0.342 235 H C 1.299 176.642 175.328 0.024 0.000 1.312 235 H CA -0.102 55.956 56.048 0.017 0.000 1.376 235 H CB 0.204 29.948 29.762 -0.030 0.000 1.692 235 H HN 0.202 nan 8.280 nan 0.000 0.622 236 T N -3.444 111.186 114.554 0.126 0.000 2.962 236 T HA -0.044 4.306 4.350 -0.001 0.000 0.270 236 T C 2.013 176.709 174.700 -0.006 0.000 1.088 236 T CA 0.656 62.788 62.100 0.054 0.000 1.127 236 T CB -0.836 68.048 68.868 0.027 0.000 0.883 236 T HN 0.779 nan 8.240 nan 0.000 0.493 237 G N 0.586 109.460 108.800 0.123 0.000 2.776 237 G HA2 0.096 4.055 3.960 -0.001 0.000 0.209 237 G HA3 0.096 4.055 3.960 -0.001 0.000 0.209 237 G C 1.053 175.827 174.900 -0.211 0.000 1.145 237 G CA 0.162 45.285 45.100 0.039 0.000 0.791 237 G HN 0.551 nan 8.290 nan 0.000 0.530 238 S N -0.069 115.363 115.700 -0.445 0.000 2.588 238 S HA 0.455 4.925 4.470 -0.001 0.000 0.245 238 S C -0.088 174.321 174.600 -0.317 0.000 1.021 238 S CA -0.296 57.670 58.200 -0.391 0.000 1.006 238 S CB 0.198 63.110 63.200 -0.479 0.000 0.830 238 S HN 0.224 nan 8.310 nan 0.000 0.468 239 I N 1.104 121.488 120.570 -0.310 0.000 2.534 239 I HA 0.432 4.602 4.170 -0.001 0.000 0.288 239 I C -1.202 174.746 176.117 -0.281 0.000 1.077 239 I CA -0.659 60.489 61.300 -0.254 0.000 1.051 239 I CB 1.832 39.710 38.000 -0.204 0.000 1.234 239 I HN 0.028 nan 8.210 nan 0.000 0.425 240 F N 4.369 124.233 119.950 -0.142 0.000 2.385 240 F HA 0.756 5.283 4.527 -0.001 0.000 0.336 240 F C 0.536 176.205 175.800 -0.219 0.000 1.100 240 F CA -0.169 57.739 58.000 -0.153 0.000 1.116 240 F CB 1.668 40.587 39.000 -0.135 0.000 1.166 240 F HN 0.448 nan 8.300 nan 0.000 0.511 241 A N 1.901 124.681 122.820 -0.067 0.000 2.549 241 A HA 0.762 5.082 4.320 -0.001 0.000 0.297 241 A C -0.936 176.424 177.584 -0.373 0.000 1.061 241 A CA -0.292 51.511 52.037 -0.389 0.000 0.690 241 A CB 1.562 20.000 19.000 -0.937 0.000 1.287 241 A HN 0.804 nan 8.150 nan 0.000 0.402 242 S N -0.035 115.504 115.700 -0.268 0.000 2.806 242 S HA 0.527 4.997 4.470 -0.001 0.000 0.306 242 S C 0.747 175.350 174.600 0.005 0.000 1.167 242 S CA 0.213 58.377 58.200 -0.059 0.000 0.847 242 S CB 1.072 64.303 63.200 0.051 0.000 1.216 242 S HN 0.815 nan 8.310 nan 0.000 0.532 243 E N -0.076 120.158 120.200 0.057 0.000 2.147 243 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 243 E C 0.944 177.449 176.600 -0.160 0.000 1.005 243 E CA 1.909 58.240 56.400 -0.114 0.000 0.810 243 E CB -0.167 29.308 29.700 -0.375 0.000 0.736 243 E HN 0.685 nan 8.360 nan 0.000 0.460 244 H N -1.339 117.851 119.070 0.201 0.000 2.874 244 H HA 0.329 4.885 4.556 -0.001 0.000 0.264 244 H C 0.062 175.594 175.328 0.340 0.000 1.007 244 H CA 0.155 56.383 56.048 0.300 0.000 1.207 244 H CB 0.717 30.612 29.762 0.221 0.000 1.487 244 H HN 0.121 nan 8.280 nan 0.000 0.505 245 E N 0.644 121.040 120.200 0.327 0.000 2.299 245 E HA 0.484 4.833 4.350 -0.001 0.000 0.265 245 E C -0.706 175.991 176.600 0.163 0.000 0.911 245 E CA -0.616 55.921 56.400 0.228 0.000 0.789 245 E CB 2.526 32.316 29.700 0.150 0.000 1.246 245 E HN -0.105 nan 8.360 nan 0.000 0.427 246 T N 2.187 116.787 114.554 0.078 0.000 2.991 246 T HA 0.353 4.703 4.350 -0.001 0.000 0.303 246 T C -1.120 173.549 174.700 -0.052 0.000 1.015 246 T CA -1.000 61.120 62.100 0.032 0.000 1.007 246 T CB 0.956 69.926 68.868 0.169 0.000 1.034 246 T HN 0.136 nan 8.240 nan 0.000 0.446 247 K N 2.478 122.859 120.400 -0.032 0.000 2.426 247 K HA 0.556 4.876 4.320 -0.001 0.000 0.254 247 K C -0.856 175.701 176.600 -0.072 0.000 0.936 247 K CA -0.741 55.531 56.287 -0.025 0.000 0.801 247 K CB 2.614 35.145 32.500 0.052 0.000 1.139 247 K HN 0.375 nan 8.250 nan 0.000 0.424 248 V N 4.966 124.768 119.914 -0.187 0.000 2.406 248 V HA 0.371 4.490 4.120 -0.001 0.000 0.272 248 V C 0.620 176.666 176.094 -0.080 0.000 1.043 248 V CA -0.670 61.438 62.300 -0.320 0.000 0.915 248 V CB 0.274 31.582 31.823 -0.859 0.000 0.988 248 V HN 0.685 nan 8.190 nan 0.000 0.466 249 I N 0.469 121.031 120.570 -0.014 0.000 3.237 249 I HA 0.773 4.943 4.170 -0.001 0.000 0.308 249 I C 0.399 176.633 176.117 0.194 0.000 1.093 249 I CA -0.867 60.501 61.300 0.112 0.000 1.001 249 I CB 1.276 39.364 38.000 0.148 0.000 1.245 249 I HN 0.505 nan 8.210 nan 0.000 0.485 250 D N 1.056 121.558 120.400 0.170 0.000 2.746 250 D HA -0.088 4.551 4.640 -0.001 0.000 0.236 250 D C -1.987 174.359 176.300 0.077 0.000 1.129 250 D CA 0.464 54.558 54.000 0.156 0.000 0.691 250 D CB -0.657 40.235 40.800 0.153 0.000 1.077 250 D HN 0.605 nan 8.370 nan 0.000 0.432 251 P HA 0.044 nan 4.420 nan 0.000 0.226 251 P C 0.751 178.012 177.300 -0.064 0.000 1.758 251 P CA 0.092 62.977 63.100 -0.359 0.000 0.896 251 P CB -0.574 31.036 31.700 -0.150 0.000 1.784 252 E N -0.973 119.256 120.200 0.048 0.000 2.418 252 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 252 E C 0.482 177.072 176.600 -0.017 0.000 1.026 252 E CA 0.503 56.923 56.400 0.033 0.000 0.862 252 E CB -0.569 29.130 29.700 -0.002 0.000 0.799 252 E HN 0.184 nan 8.360 nan 0.000 0.518 253 F N 1.817 121.784 119.950 0.029 0.000 2.797 253 F HA 0.306 4.833 4.527 -0.000 0.000 0.302 253 F C 1.187 177.103 175.800 0.194 0.000 1.130 253 F CA -0.065 58.003 58.000 0.114 0.000 1.387 253 F CB 0.040 39.139 39.000 0.165 0.000 1.107 253 F HN -0.010 nan 8.300 nan 0.000 0.577 254 A N 1.404 124.376 122.820 0.253 0.000 2.587 254 A HA 0.326 4.646 4.320 -0.001 0.000 0.235 254 A C -0.232 177.586 177.584 0.390 0.000 1.044 254 A CA 0.474 52.641 52.037 0.218 0.000 0.754 254 A CB -0.731 18.352 19.000 0.137 0.000 0.968 254 A HN 0.482 nan 8.150 nan 0.000 0.509 255 F N -0.324 119.631 119.950 0.008 0.000 2.926 255 F HA 0.546 5.073 4.527 -0.001 0.000 0.321 255 F C -1.414 174.338 175.800 -0.081 0.000 1.168 255 F CA -1.538 56.499 58.000 0.062 0.000 0.890 255 F CB 0.903 39.933 39.000 0.051 0.000 1.357 255 F HN 0.340 nan 8.300 nan 0.000 0.468 256 Y N 1.813 121.962 120.300 -0.252 0.000 2.585 256 Y HA 0.574 5.124 4.550 -0.001 0.000 0.354 256 Y C 0.668 176.126 175.900 -0.738 0.000 1.024 256 Y CA 0.750 58.606 58.100 -0.407 0.000 1.321 256 Y CB 0.749 39.135 38.460 -0.123 0.000 1.151 256 Y HN 0.893 nan 8.280 nan 0.000 0.525 257 G N 3.951 112.178 108.800 -0.955 0.000 3.135 257 G HA2 0.502 4.461 3.960 -0.001 0.000 0.278 257 G HA3 0.502 4.461 3.960 -0.001 0.000 0.278 257 G C -3.182 171.507 174.900 -0.351 0.000 1.302 257 G CA -1.870 42.738 45.100 -0.821 0.000 0.880 257 G HN 0.137 nan 8.290 nan 0.000 0.574 258 P HA 0.247 nan 4.420 nan 0.000 0.271 258 P C 1.009 178.378 177.300 0.115 0.000 1.220 258 P CA -0.207 62.951 63.100 0.097 0.000 0.768 258 P CB 0.996 32.896 31.700 0.333 0.000 0.848 259 I N 1.963 122.633 120.570 0.167 0.000 2.399 259 I HA -0.219 3.951 4.170 -0.001 0.000 0.254 259 I C 2.115 178.334 176.117 0.170 0.000 1.146 259 I CA 1.969 63.372 61.300 0.172 0.000 1.412 259 I CB -0.671 37.475 38.000 0.244 0.000 1.076 259 I HN 0.499 nan 8.210 nan 0.000 0.432 260 G N -0.712 108.258 108.800 0.282 0.000 3.042 260 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.212 260 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.212 260 G C 1.291 176.449 174.900 0.430 0.000 1.166 260 G CA -0.309 44.973 45.100 0.303 0.000 0.767 260 G HN 0.318 nan 8.290 nan 0.000 0.546 261 F N 1.518 121.559 119.950 0.153 0.000 2.128 261 F HA 0.004 4.531 4.527 -0.001 0.000 0.295 261 F C 2.077 177.918 175.800 0.068 0.000 1.100 261 F CA 1.413 59.369 58.000 -0.074 0.000 1.260 261 F CB 0.293 39.093 39.000 -0.334 0.000 1.009 261 F HN 0.049 nan 8.300 nan 0.000 0.476 262 D N 0.295 120.880 120.400 0.309 0.000 2.117 262 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 262 D C 2.543 178.896 176.300 0.087 0.000 0.987 262 D CA 1.642 55.766 54.000 0.206 0.000 0.829 262 D CB -0.748 40.180 40.800 0.213 0.000 0.961 262 D HN 0.227 nan 8.370 nan 0.000 0.460 263 V N 1.162 121.104 119.914 0.047 0.000 2.252 263 V HA -0.223 3.897 4.120 -0.001 0.000 0.249 263 V C 2.572 178.728 176.094 0.103 0.000 1.056 263 V CA 2.221 64.537 62.300 0.026 0.000 1.022 263 V CB -1.158 30.592 31.823 -0.122 0.000 0.641 263 V HN 0.271 nan 8.190 nan 0.000 0.445 264 G N -1.775 107.069 108.800 0.075 0.000 2.402 264 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 264 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 264 G C 1.556 176.446 174.900 -0.018 0.000 1.162 264 G CA 0.892 46.023 45.100 0.052 0.000 0.777 264 G HN 0.517 nan 8.290 nan 0.000 0.539 265 Q N -0.950 118.767 119.800 -0.139 0.000 2.079 265 Q HA -0.036 4.304 4.340 -0.001 0.000 0.200 265 Q C 2.148 178.152 176.000 0.007 0.000 0.974 265 Q CA 0.999 56.712 55.803 -0.150 0.000 0.840 265 Q CB -0.229 28.345 28.738 -0.275 0.000 0.898 265 Q HN 0.535 nan 8.270 nan 0.000 0.430 266 F N 0.281 120.182 119.950 -0.082 0.000 2.171 266 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 266 F C 1.733 177.493 175.800 -0.066 0.000 1.090 266 F CA 1.098 59.053 58.000 -0.075 0.000 1.293 266 F CB 0.084 39.034 39.000 -0.082 0.000 1.013 266 F HN 0.035 nan 8.300 nan 0.000 0.486 267 I N 0.065 120.582 120.570 -0.090 0.000 2.252 267 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 267 I C 2.687 178.695 176.117 -0.181 0.000 1.102 267 I CA 1.074 62.253 61.300 -0.202 0.000 1.385 267 I CB -0.772 37.222 38.000 -0.010 0.000 1.064 267 I HN 0.229 nan 8.210 nan 0.000 0.414 268 A N 0.781 123.593 122.820 -0.014 0.000 1.908 268 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 268 A C 2.079 179.639 177.584 -0.040 0.000 1.181 268 A CA 1.830 53.914 52.037 0.079 0.000 0.627 268 A CB -0.758 18.265 19.000 0.038 0.000 0.818 268 A HN 0.456 nan 8.150 nan 0.000 0.445 269 N N -0.129 118.476 118.700 -0.158 0.000 2.244 269 N HA -0.067 4.673 4.740 -0.001 0.000 0.183 269 N C 1.717 177.061 175.510 -0.276 0.000 1.016 269 N CA 1.214 54.154 53.050 -0.183 0.000 0.866 269 N CB -0.254 38.151 38.487 -0.137 0.000 0.980 269 N HN 0.487 nan 8.380 nan 0.000 0.430 270 L N -0.058 120.878 121.223 -0.478 0.000 2.017 270 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 270 L C 2.084 178.726 176.870 -0.380 0.000 1.073 270 L CA 1.190 55.732 54.840 -0.497 0.000 0.745 270 L CB -0.527 41.129 42.059 -0.672 0.000 0.894 270 L HN 0.024 nan 8.230 nan 0.000 0.432 271 F N 0.072 119.832 119.950 -0.316 0.000 2.134 271 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 271 F C 2.330 178.012 175.800 -0.197 0.000 1.097 271 F CA 1.220 58.985 58.000 -0.392 0.000 1.264 271 F CB -0.718 37.965 39.000 -0.528 0.000 1.001 271 F HN -0.068 nan 8.300 nan 0.000 0.479 272 L N -0.337 120.899 121.223 0.020 0.000 2.083 272 L HA -0.265 4.075 4.340 -0.001 0.000 0.209 272 L C 2.474 179.324 176.870 -0.032 0.000 1.083 272 L CA 1.466 56.303 54.840 -0.005 0.000 0.752 272 L CB -0.711 41.318 42.059 -0.049 0.000 0.899 272 L HN 0.238 nan 8.230 nan 0.000 0.433 273 N N 0.188 118.841 118.700 -0.078 0.000 2.166 273 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 273 N C 1.878 177.337 175.510 -0.086 0.000 1.019 273 N CA 1.316 54.313 53.050 -0.088 0.000 0.856 273 N CB 0.136 38.553 38.487 -0.116 0.000 0.993 273 N HN 0.330 nan 8.380 nan 0.000 0.426 274 A N 1.662 124.421 122.820 -0.101 0.000 1.908 274 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 274 A C 2.315 179.915 177.584 0.026 0.000 1.181 274 A CA 0.901 52.873 52.037 -0.109 0.000 0.627 274 A CB -0.777 18.133 19.000 -0.151 0.000 0.818 274 A HN 0.351 nan 8.150 nan 0.000 0.445 275 L N 0.402 121.688 121.223 0.105 0.000 2.362 275 L HA -0.125 4.215 4.340 -0.001 0.000 0.219 275 L C 2.603 179.471 176.870 -0.004 0.000 1.134 275 L CA 1.341 56.232 54.840 0.085 0.000 0.807 275 L CB -0.203 41.907 42.059 0.084 0.000 0.927 275 L HN 0.639 nan 8.230 nan 0.000 0.447 276 S N -1.369 114.316 115.700 -0.025 0.000 2.575 276 S HA 0.114 4.583 4.470 -0.001 0.000 0.215 276 S C 0.959 175.532 174.600 -0.046 0.000 0.966 276 S CA -0.457 57.717 58.200 -0.043 0.000 0.911 276 S CB 0.215 63.386 63.200 -0.049 0.000 0.780 276 S HN 0.280 nan 8.310 nan 0.000 0.514 277 R N 0.490 120.962 120.500 -0.047 0.000 2.797 277 R HA 0.630 4.969 4.340 -0.001 0.000 0.251 277 R C -1.334 174.945 176.300 -0.035 0.000 1.107 277 R CA -0.800 55.268 56.100 -0.053 0.000 1.084 277 R CB 0.610 30.860 30.300 -0.083 0.000 1.205 277 R HN 0.244 nan 8.270 nan 0.000 0.515 278 D N -0.704 119.677 120.400 -0.032 0.000 2.433 278 D HA 0.332 4.972 4.640 -0.001 0.000 0.236 278 D C 0.709 177.005 176.300 -0.006 0.000 1.026 278 D CA 0.137 54.128 54.000 -0.015 0.000 0.884 278 D CB 1.789 42.579 40.800 -0.018 0.000 1.384 278 D HN 0.646 nan 8.370 nan 0.000 0.477 279 G N 1.417 110.227 108.800 0.016 0.000 2.684 279 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.332 279 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.332 279 G C 1.202 176.120 174.900 0.031 0.000 1.306 279 G CA 1.657 46.774 45.100 0.028 0.000 1.002 279 G HN 0.748 nan 8.290 nan 0.000 0.545 280 A N -0.696 122.133 122.820 0.016 0.000 1.978 280 A HA 0.002 4.322 4.320 -0.001 0.000 0.220 280 A C 1.921 179.495 177.584 -0.016 0.000 1.170 280 A CA 2.470 54.513 52.037 0.011 0.000 0.636 280 A CB -0.536 18.465 19.000 0.002 0.000 0.810 280 A HN 0.651 nan 8.150 nan 0.000 0.448 281 D N -0.519 119.859 120.400 -0.036 0.000 2.378 281 D HA -0.076 4.563 4.640 -0.001 0.000 0.222 281 D C 1.807 178.038 176.300 -0.115 0.000 0.980 281 D CA 0.612 54.571 54.000 -0.069 0.000 0.907 281 D CB -0.303 40.457 40.800 -0.067 0.000 0.899 281 D HN 0.510 nan 8.370 nan 0.000 0.527 282 R N 0.401 120.827 120.500 -0.123 0.000 2.153 282 R HA -0.008 4.332 4.340 -0.001 0.000 0.218 282 R C 1.836 177.900 176.300 -0.394 0.000 1.072 282 R CA 0.326 56.246 56.100 -0.300 0.000 0.990 282 R CB 0.171 30.299 30.300 -0.288 0.000 0.889 282 R HN 0.059 nan 8.270 nan 0.000 0.452 283 E N 0.512 120.640 120.200 -0.120 0.000 2.086 283 E HA -0.176 4.174 4.350 -0.001 0.000 0.200 283 E C -0.825 175.715 176.600 -0.101 0.000 1.012 283 E CA 1.541 57.941 56.400 0.000 0.000 0.812 283 E CB -1.203 28.519 29.700 0.036 0.000 0.743 283 E HN 0.288 nan 8.360 nan 0.000 0.453 284 P HA -0.112 nan 4.420 nan 0.000 0.218 284 P C 1.537 178.657 177.300 -0.301 0.000 1.148 284 P CA 0.822 63.764 63.100 -0.263 0.000 0.822 284 P CB 0.016 31.573 31.700 -0.237 0.000 0.784 285 L N -2.017 119.033 121.223 -0.287 0.000 2.044 285 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 285 L C 2.477 179.190 176.870 -0.262 0.000 1.075 285 L CA 1.932 56.602 54.840 -0.284 0.000 0.747 285 L CB -1.784 40.034 42.059 -0.402 0.000 0.903 285 L HN 0.101 nan 8.230 nan 0.000 0.435 286 Y N 0.694 120.898 120.300 -0.160 0.000 2.165 286 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 286 Y C 2.680 178.514 175.900 -0.110 0.000 1.155 286 Y CA 0.940 58.957 58.100 -0.140 0.000 1.164 286 Y CB -0.202 38.242 38.460 -0.027 0.000 0.978 286 Y HN 0.273 nan 8.280 nan 0.000 0.513 287 E N -0.812 119.409 120.200 0.035 0.000 2.110 287 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 287 E C 1.923 178.522 176.600 -0.002 0.000 0.988 287 E CA 1.047 57.436 56.400 -0.019 0.000 0.804 287 E CB -0.108 29.534 29.700 -0.097 0.000 0.745 287 E HN 0.490 nan 8.360 nan 0.000 0.458 288 H N -0.317 118.739 119.070 -0.023 0.000 2.353 288 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 288 H C 2.232 177.550 175.328 -0.017 0.000 1.090 288 H CA 1.057 57.099 56.048 -0.011 0.000 1.327 288 H CB -0.326 29.405 29.762 -0.052 0.000 1.383 288 H HN 0.047 nan 8.280 nan 0.000 0.508 289 V N 1.333 121.242 119.914 -0.007 0.000 2.295 289 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 289 V C 2.364 178.504 176.094 0.076 0.000 1.049 289 V CA 1.995 64.235 62.300 -0.100 0.000 1.024 289 V CB -0.571 30.998 31.823 -0.423 0.000 0.648 289 V HN 0.421 nan 8.190 nan 0.000 0.447 290 N N 0.053 118.804 118.700 0.084 0.000 2.069 290 N HA -0.267 4.473 4.740 -0.001 0.000 0.191 290 N C 1.856 177.476 175.510 0.183 0.000 1.031 290 N CA 1.975 55.105 53.050 0.134 0.000 0.852 290 N CB -0.181 38.363 38.487 0.095 0.000 1.018 290 N HN 0.443 nan 8.380 nan 0.000 0.423 291 Q N -0.122 119.777 119.800 0.166 0.000 2.123 291 Q HA 0.034 4.374 4.340 -0.001 0.000 0.199 291 Q C 1.973 178.085 176.000 0.187 0.000 0.966 291 Q CA 0.922 56.823 55.803 0.164 0.000 0.845 291 Q CB -0.582 28.254 28.738 0.163 0.000 0.907 291 Q HN 0.304 nan 8.270 nan 0.000 0.439 292 V N 0.323 120.380 119.914 0.239 0.000 2.407 292 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 292 V C 1.739 177.985 176.094 0.253 0.000 1.055 292 V CA 1.984 64.435 62.300 0.253 0.000 1.049 292 V CB -0.435 31.613 31.823 0.375 0.000 0.662 292 V HN 0.721 nan 8.190 nan 0.000 0.455 293 W N 0.594 121.993 121.300 0.165 0.000 2.408 293 W HA -0.134 4.526 4.660 -0.001 0.000 0.311 293 W C 2.265 178.883 176.519 0.165 0.000 1.190 293 W CA 1.830 59.285 57.345 0.184 0.000 1.321 293 W CB -0.409 29.135 29.460 0.140 0.000 1.143 293 W HN 0.342 nan 8.180 nan 0.000 0.501 294 E N -0.257 119.994 120.200 0.085 0.000 2.086 294 E HA -0.279 4.070 4.350 -0.001 0.000 0.205 294 E C 1.997 178.523 176.600 -0.124 0.000 1.027 294 E CA 3.012 59.398 56.400 -0.024 0.000 0.830 294 E CB -0.436 29.305 29.700 0.069 0.000 0.751 294 E HN 0.185 nan 8.360 nan 0.000 0.456 295 T N 0.585 115.118 114.554 -0.035 0.000 2.821 295 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 295 T C 1.457 176.103 174.700 -0.090 0.000 1.046 295 T CA 1.116 63.196 62.100 -0.032 0.000 1.139 295 T CB -0.385 68.511 68.868 0.047 0.000 0.871 295 T HN 0.228 nan 8.240 nan 0.000 0.454 296 F N 2.152 121.957 119.950 -0.242 0.000 2.134 296 F HA -0.085 4.442 4.527 -0.001 0.000 0.299 296 F C 2.317 177.878 175.800 -0.398 0.000 1.097 296 F CA 1.664 59.485 58.000 -0.299 0.000 1.264 296 F CB -0.321 38.447 39.000 -0.386 0.000 1.001 296 F HN 0.175 nan 8.300 nan 0.000 0.479 297 E N 0.365 120.089 120.200 -0.794 0.000 2.031 297 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 297 E C 2.343 178.652 176.600 -0.484 0.000 0.994 297 E CA 1.840 57.770 56.400 -0.784 0.000 0.800 297 E CB -0.378 28.946 29.700 -0.626 0.000 0.752 297 E HN 0.577 nan 8.360 nan 0.000 0.447 298 E N 0.051 120.055 120.200 -0.327 0.000 2.077 298 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 298 E C 2.040 178.509 176.600 -0.220 0.000 0.989 298 E CA 1.789 58.059 56.400 -0.217 0.000 0.800 298 E CB -1.362 28.256 29.700 -0.137 0.000 0.746 298 E HN 0.374 nan 8.360 nan 0.000 0.452 299 T N -0.385 114.030 114.554 -0.232 0.000 2.701 299 T HA -0.019 4.330 4.350 -0.001 0.000 0.263 299 T C 1.745 176.284 174.700 -0.269 0.000 1.040 299 T CA 1.177 63.166 62.100 -0.185 0.000 1.147 299 T CB -0.480 68.327 68.868 -0.102 0.000 0.865 299 T HN 0.466 nan 8.240 nan 0.000 0.426 300 F N 2.037 121.641 119.950 -0.577 0.000 2.126 300 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 300 F C 2.578 178.065 175.800 -0.522 0.000 1.096 300 F CA 1.403 59.039 58.000 -0.607 0.000 1.255 300 F CB -0.387 38.049 39.000 -0.939 0.000 0.997 300 F HN 0.055 nan 8.300 nan 0.000 0.479 301 S N 0.094 115.630 115.700 -0.272 0.000 2.356 301 S HA -0.237 4.233 4.470 -0.001 0.000 0.223 301 S C 2.264 176.699 174.600 -0.276 0.000 1.032 301 S CA 1.571 59.603 58.200 -0.280 0.000 1.005 301 S CB -1.002 62.057 63.200 -0.235 0.000 0.867 301 S HN 0.638 nan 8.310 nan 0.000 0.449 302 E N 1.146 121.194 120.200 -0.254 0.000 2.153 302 E HA 0.041 4.391 4.350 -0.001 0.000 0.194 302 E C 2.090 178.521 176.600 -0.282 0.000 0.988 302 E CA 1.399 57.679 56.400 -0.199 0.000 0.811 302 E CB -1.036 28.583 29.700 -0.135 0.000 0.746 302 E HN 0.623 nan 8.360 nan 0.000 0.466 303 A N -0.165 122.348 122.820 -0.511 0.000 1.872 303 A HA -0.033 4.286 4.320 -0.001 0.000 0.214 303 A C 2.213 179.083 177.584 -1.190 0.000 1.187 303 A CA 1.396 52.918 52.037 -0.859 0.000 0.614 303 A CB -0.836 17.399 19.000 -1.276 0.000 0.826 303 A HN 0.753 nan 8.150 nan 0.000 0.442 304 W N 1.052 121.415 121.300 -1.562 0.000 2.302 304 W HA -0.257 4.403 4.660 -0.001 0.000 0.320 304 W C 2.110 178.390 176.519 -0.398 0.000 1.241 304 W CA 2.527 59.346 57.345 -0.877 0.000 1.264 304 W CB -0.424 28.630 29.460 -0.677 0.000 1.154 304 W HN 0.419 nan 8.180 nan 0.000 0.483 305 Q N 0.204 119.993 119.800 -0.020 0.000 2.030 305 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 305 Q C 2.138 178.116 176.000 -0.038 0.000 0.986 305 Q CA 1.966 57.778 55.803 0.015 0.000 0.843 305 Q CB -0.732 27.994 28.738 -0.021 0.000 0.904 305 Q HN 0.418 nan 8.270 nan 0.000 0.420 306 K N -0.330 120.020 120.400 -0.084 0.000 2.186 306 K HA -0.051 4.269 4.320 -0.001 0.000 0.202 306 K C 0.661 177.262 176.600 0.001 0.000 1.052 306 K CA 0.903 57.170 56.287 -0.033 0.000 0.965 306 K CB 0.392 32.882 32.500 -0.017 0.000 0.746 306 K HN 0.067 nan 8.250 nan 0.000 0.457 307 D N -0.522 119.870 120.400 -0.014 0.000 2.538 307 D HA 0.040 4.680 4.640 -0.001 0.000 0.241 307 D C -0.570 175.827 176.300 0.161 0.000 1.297 307 D CA 0.090 54.165 54.000 0.125 0.000 0.804 307 D CB 0.821 41.816 40.800 0.325 0.000 1.122 307 D HN -0.127 nan 8.370 nan 0.000 0.519 308 S N 0.504 116.230 115.700 0.042 0.000 2.562 308 S HA 0.202 4.671 4.470 -0.001 0.000 0.281 308 S C 1.449 176.010 174.600 -0.064 0.000 1.333 308 S CA -0.192 57.977 58.200 -0.053 0.000 1.052 308 S CB 0.552 63.498 63.200 -0.422 0.000 0.884 308 S HN 0.152 nan 8.310 nan 0.000 0.506 309 L N 2.067 123.252 121.223 -0.064 0.000 2.554 309 L HA 0.223 4.562 4.340 -0.001 0.000 0.225 309 L C 0.778 177.625 176.870 -0.038 0.000 1.104 309 L CA -0.007 54.810 54.840 -0.039 0.000 0.866 309 L CB -0.126 41.914 42.059 -0.031 0.000 1.047 309 L HN 0.566 nan 8.230 nan 0.000 0.468 310 D N 1.101 121.473 120.400 -0.047 0.000 2.371 310 D HA 0.021 4.660 4.640 -0.001 0.000 0.256 310 D C 1.357 177.657 176.300 -0.000 0.000 1.193 310 D CA 0.026 54.037 54.000 0.018 0.000 0.881 310 D CB 2.006 42.846 40.800 0.067 0.000 1.143 310 D HN -0.009 nan 8.370 nan 0.000 0.473 311 V N 3.217 123.100 119.914 -0.052 0.000 2.720 311 V HA -0.223 3.896 4.120 -0.001 0.000 0.256 311 V C 1.624 177.630 176.094 -0.146 0.000 1.082 311 V CA 1.124 63.340 62.300 -0.140 0.000 1.101 311 V CB -1.426 30.247 31.823 -0.249 0.000 0.693 311 V HN 0.549 nan 8.190 nan 0.000 0.479 312 Y N 0.996 121.322 120.300 0.043 0.000 2.516 312 Y HA 0.357 4.907 4.550 -0.001 0.000 0.291 312 Y C 2.689 178.739 175.900 0.250 0.000 1.131 312 Y CA 0.646 58.786 58.100 0.066 0.000 1.281 312 Y CB -0.412 38.002 38.460 -0.076 0.000 1.013 312 Y HN 0.287 nan 8.280 nan 0.000 0.554 313 A N 0.687 123.703 122.820 0.327 0.000 1.948 313 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 313 A C 1.702 179.608 177.584 0.535 0.000 1.177 313 A CA 2.212 54.438 52.037 0.315 0.000 0.636 313 A CB -0.506 18.352 19.000 -0.236 0.000 0.815 313 A HN 0.391 nan 8.150 nan 0.000 0.449 314 N N -0.833 118.052 118.700 0.308 0.000 2.280 314 N HA 0.221 4.960 4.740 -0.001 0.000 0.192 314 N C -0.226 175.419 175.510 0.225 0.000 1.109 314 N CA -0.037 53.166 53.050 0.255 0.000 0.855 314 N CB -0.112 38.461 38.487 0.143 0.000 0.974 314 N HN 0.472 nan 8.380 nan 0.000 0.482 315 I N 1.490 122.223 120.570 0.270 0.000 2.494 315 I HA -0.076 4.094 4.170 -0.001 0.000 0.289 315 I C 0.418 176.665 176.117 0.217 0.000 1.106 315 I CA -0.370 61.059 61.300 0.215 0.000 1.369 315 I CB 0.093 38.223 38.000 0.217 0.000 1.410 315 I HN 0.051 nan 8.210 nan 0.000 0.523 316 D N 6.056 126.541 120.400 0.143 0.000 2.520 316 D HA 0.178 4.818 4.640 -0.001 0.000 0.243 316 D C 1.034 177.399 176.300 0.109 0.000 1.160 316 D CA 1.479 55.542 54.000 0.105 0.000 0.877 316 D CB 0.566 41.407 40.800 0.068 0.000 1.150 316 D HN 0.805 nan 8.370 nan 0.000 0.494 317 G N 3.146 112.002 108.800 0.094 0.000 2.391 317 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.204 317 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.204 317 G C 0.871 175.856 174.900 0.140 0.000 1.012 317 G CA 0.253 45.407 45.100 0.091 0.000 0.651 317 G HN 0.525 nan 8.290 nan 0.000 0.494 318 Y N 1.562 121.895 120.300 0.054 0.000 2.163 318 Y HA 0.203 4.752 4.550 -0.001 0.000 0.288 318 Y C 2.611 178.483 175.900 -0.048 0.000 1.136 318 Y CA 2.168 60.317 58.100 0.083 0.000 1.147 318 Y CB -0.484 38.108 38.460 0.221 0.000 0.987 318 Y HN 0.401 nan 8.280 nan 0.000 0.509 319 L N -0.262 120.758 121.223 -0.338 0.000 2.042 319 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 319 L C 2.133 178.675 176.870 -0.546 0.000 1.076 319 L CA 2.672 56.947 54.840 -0.943 0.000 0.749 319 L CB -1.292 40.096 42.059 -1.118 0.000 0.893 319 L HN 0.231 nan 8.230 nan 0.000 0.432 320 T N -0.461 113.930 114.554 -0.272 0.000 2.746 320 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 320 T C 1.496 176.146 174.700 -0.082 0.000 1.039 320 T CA 1.589 63.601 62.100 -0.148 0.000 1.142 320 T CB -0.367 68.458 68.868 -0.072 0.000 0.866 320 T HN 0.391 nan 8.240 nan 0.000 0.444 321 D N 0.726 121.100 120.400 -0.043 0.000 2.117 321 D HA -0.046 4.593 4.640 -0.001 0.000 0.198 321 D C 2.386 178.704 176.300 0.030 0.000 0.982 321 D CA 1.116 55.136 54.000 0.034 0.000 0.828 321 D CB -0.607 40.258 40.800 0.108 0.000 0.967 321 D HN 0.311 nan 8.370 nan 0.000 0.464 322 T N 1.022 115.513 114.554 -0.105 0.000 2.652 322 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 322 T C 2.213 176.905 174.700 -0.013 0.000 1.039 322 T CA 0.645 62.698 62.100 -0.079 0.000 1.153 322 T CB -0.425 68.237 68.868 -0.342 0.000 0.863 322 T HN 0.114 nan 8.240 nan 0.000 0.428 323 L N 0.926 122.079 121.223 -0.115 0.000 2.129 323 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 323 L C 2.814 179.803 176.870 0.200 0.000 1.087 323 L CA 1.015 55.863 54.840 0.012 0.000 0.757 323 L CB -0.543 41.487 42.059 -0.048 0.000 0.896 323 L HN 0.236 nan 8.230 nan 0.000 0.434 324 S N -1.944 113.846 115.700 0.150 0.000 2.368 324 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 324 S C 1.945 176.690 174.600 0.241 0.000 1.029 324 S CA 0.798 59.121 58.200 0.204 0.000 0.988 324 S CB -0.388 62.898 63.200 0.145 0.000 0.838 324 S HN 0.516 nan 8.310 nan 0.000 0.462 325 H N 1.019 120.169 119.070 0.133 0.000 2.357 325 H HA 0.043 4.599 4.556 -0.001 0.000 0.301 325 H C 2.012 177.429 175.328 0.148 0.000 1.082 325 H CA 1.354 57.475 56.048 0.122 0.000 1.342 325 H CB -0.167 29.666 29.762 0.117 0.000 1.389 325 H HN 0.338 nan 8.280 nan 0.000 0.511 326 I N 0.201 120.838 120.570 0.112 0.000 2.226 326 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 326 I C 2.463 178.679 176.117 0.165 0.000 1.100 326 I CA 1.116 62.497 61.300 0.135 0.000 1.374 326 I CB -0.467 37.675 38.000 0.237 0.000 1.057 326 I HN 0.162 nan 8.210 nan 0.000 0.413 327 F N 1.825 121.804 119.950 0.049 0.000 2.075 327 F HA -0.262 4.265 4.527 -0.001 0.000 0.297 327 F C 2.597 178.234 175.800 -0.271 0.000 1.113 327 F CA 2.159 59.999 58.000 -0.267 0.000 1.218 327 F CB -0.575 38.223 39.000 -0.336 0.000 0.984 327 F HN 0.107 nan 8.300 nan 0.000 0.472 328 E N -0.020 120.041 120.200 -0.231 0.000 2.097 328 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 328 E C 2.098 178.480 176.600 -0.363 0.000 1.000 328 E CA 1.855 58.071 56.400 -0.306 0.000 0.804 328 E CB -0.287 29.346 29.700 -0.111 0.000 0.740 328 E HN 0.618 nan 8.360 nan 0.000 0.454 329 E N -0.038 119.944 120.200 -0.364 0.000 2.072 329 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 329 E C 2.130 178.491 176.600 -0.397 0.000 0.982 329 E CA 0.642 56.760 56.400 -0.471 0.000 0.803 329 E CB -0.145 29.341 29.700 -0.357 0.000 0.755 329 E HN 0.363 nan 8.360 nan 0.000 0.453 330 A N 1.847 124.590 122.820 -0.129 0.000 1.903 330 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 330 A C 2.115 179.602 177.584 -0.162 0.000 1.191 330 A CA 1.496 53.523 52.037 -0.016 0.000 0.638 330 A CB -0.558 18.421 19.000 -0.035 0.000 0.823 330 A HN 0.137 nan 8.150 nan 0.000 0.451 331 I N -0.185 120.140 120.570 -0.407 0.000 2.252 331 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 331 I C 2.685 178.677 176.117 -0.207 0.000 1.102 331 I CA 1.280 62.302 61.300 -0.465 0.000 1.385 331 I CB -2.037 35.524 38.000 -0.732 0.000 1.064 331 I HN 0.343 nan 8.210 nan 0.000 0.414 332 G N 0.372 109.030 108.800 -0.238 0.000 2.421 332 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 332 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 332 G C 1.550 176.425 174.900 -0.041 0.000 1.171 332 G CA 0.376 45.376 45.100 -0.167 0.000 0.775 332 G HN 0.223 nan 8.290 nan 0.000 0.543 333 F N 1.835 121.829 119.950 0.073 0.000 2.171 333 F HA 0.102 4.628 4.527 -0.000 0.000 0.300 333 F C 3.004 178.774 175.800 -0.049 0.000 1.090 333 F CA 0.437 58.466 58.000 0.048 0.000 1.293 333 F CB -0.813 38.192 39.000 0.009 0.000 1.013 333 F HN 0.249 nan 8.300 nan 0.000 0.486 334 A N 0.386 123.291 122.820 0.142 0.000 1.902 334 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 334 A C 2.623 180.315 177.584 0.180 0.000 1.181 334 A CA 1.753 53.874 52.037 0.140 0.000 0.623 334 A CB -1.567 17.545 19.000 0.186 0.000 0.818 334 A HN 0.395 nan 8.150 nan 0.000 0.443 335 G N -0.693 108.255 108.800 0.245 0.000 2.446 335 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 335 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 335 G C 1.598 176.560 174.900 0.103 0.000 1.168 335 G CA 1.355 46.559 45.100 0.172 0.000 0.771 335 G HN 0.532 nan 8.290 nan 0.000 0.551 336 C N 0.202 119.592 119.300 0.150 0.000 2.413 336 C HA -0.003 4.456 4.460 -0.001 0.000 0.276 336 C C 2.705 177.677 174.990 -0.029 0.000 1.248 336 C CA 1.147 60.248 59.018 0.139 0.000 1.742 336 C CB -0.759 27.061 27.740 0.133 0.000 2.017 336 C HN 0.659 nan 8.230 nan 0.000 0.481 337 E N 0.872 121.033 120.200 -0.065 0.000 2.110 337 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 337 E C 1.948 178.488 176.600 -0.100 0.000 0.988 337 E CA 1.053 57.385 56.400 -0.113 0.000 0.804 337 E CB -0.370 29.256 29.700 -0.125 0.000 0.745 337 E HN 0.600 nan 8.360 nan 0.000 0.458 338 L N -0.029 121.149 121.223 -0.076 0.000 2.012 338 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 338 L C 2.453 179.231 176.870 -0.152 0.000 1.073 338 L CA 1.334 56.109 54.840 -0.109 0.000 0.748 338 L CB -0.361 41.614 42.059 -0.141 0.000 0.891 338 L HN 0.244 nan 8.230 nan 0.000 0.431 339 I N -0.827 119.647 120.570 -0.159 0.000 2.179 339 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 339 I C 2.857 178.833 176.117 -0.235 0.000 1.088 339 I CA 1.097 62.263 61.300 -0.223 0.000 1.357 339 I CB -0.418 37.417 38.000 -0.275 0.000 1.051 339 I HN 0.278 nan 8.210 nan 0.000 0.409 340 R N 1.236 121.612 120.500 -0.206 0.000 2.075 340 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 340 R C 2.149 178.380 176.300 -0.116 0.000 1.126 340 R CA 1.405 57.404 56.100 -0.168 0.000 0.963 340 R CB -0.218 29.991 30.300 -0.152 0.000 0.858 340 R HN 0.193 nan 8.270 nan 0.000 0.435 341 R N 0.123 120.542 120.500 -0.135 0.000 2.189 341 R HA 0.016 4.355 4.340 -0.001 0.000 0.218 341 R C 1.966 178.119 176.300 -0.246 0.000 1.074 341 R CA 1.299 57.317 56.100 -0.136 0.000 0.991 341 R CB -0.655 29.565 30.300 -0.134 0.000 0.883 341 R HN 0.317 nan 8.270 nan 0.000 0.457 342 T N 1.029 115.427 114.554 -0.261 0.000 2.894 342 T HA 0.057 4.406 4.350 -0.001 0.000 0.258 342 T C 1.745 176.222 174.700 -0.371 0.000 1.043 342 T CA 1.179 63.075 62.100 -0.339 0.000 1.141 342 T CB 0.119 68.831 68.868 -0.260 0.000 0.873 342 T HN 0.442 nan 8.240 nan 0.000 0.449 343 I N -1.829 118.639 120.570 -0.169 0.000 4.442 343 I HA 0.528 4.698 4.170 -0.001 0.000 0.331 343 I C 0.860 177.143 176.117 0.276 0.000 1.364 343 I CA -0.658 60.689 61.300 0.078 0.000 1.207 343 I CB 0.175 38.128 38.000 -0.078 0.000 1.298 343 I HN 0.055 nan 8.210 nan 0.000 0.463 344 G N 1.117 110.028 108.800 0.185 0.000 2.532 344 G HA2 0.325 4.285 3.960 -0.001 0.000 0.291 344 G HA3 0.325 4.285 3.960 -0.001 0.000 0.291 344 G C 0.386 175.428 174.900 0.237 0.000 1.349 344 G CA -0.456 44.762 45.100 0.197 0.000 1.038 344 G HN 0.166 nan 8.290 nan 0.000 0.518 345 L N -0.180 121.124 121.223 0.135 0.000 2.042 345 L HA 0.178 4.518 4.340 -0.001 0.000 0.210 345 L C 1.770 178.648 176.870 0.013 0.000 1.076 345 L CA 2.157 57.032 54.840 0.058 0.000 0.749 345 L CB -0.339 41.752 42.059 0.054 0.000 0.893 345 L HN 0.474 nan 8.230 nan 0.000 0.432 346 A N -1.059 121.810 122.820 0.081 0.000 2.394 346 A HA 0.366 4.685 4.320 -0.001 0.000 0.333 346 A C -0.524 177.147 177.584 0.145 0.000 1.397 346 A CA -0.541 51.527 52.037 0.052 0.000 0.884 346 A CB -0.384 18.621 19.000 0.008 0.000 1.147 346 A HN 0.500 nan 8.150 nan 0.000 0.505 347 H N 0.292 119.338 119.070 -0.040 0.000 2.534 347 H HA 0.491 5.047 4.556 -0.001 0.000 0.364 347 H C 0.289 175.573 175.328 -0.073 0.000 1.328 347 H CA -0.355 55.663 56.048 -0.049 0.000 1.415 347 H CB 1.569 31.316 29.762 -0.026 0.000 1.573 347 H HN 0.566 nan 8.280 nan 0.000 0.601 348 V N -1.299 118.629 119.914 0.022 0.000 2.667 348 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 348 V C 0.861 176.952 176.094 -0.005 0.000 1.048 348 V CA -0.361 61.927 62.300 -0.020 0.000 0.928 348 V CB 1.193 32.977 31.823 -0.064 0.000 1.004 348 V HN 0.957 nan 8.190 nan 0.000 0.444 349 A N 1.755 124.574 122.820 -0.003 0.000 1.933 349 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 349 A C 1.484 179.059 177.584 -0.015 0.000 1.175 349 A CA 2.055 54.093 52.037 0.002 0.000 0.628 349 A CB -0.991 18.011 19.000 0.003 0.000 0.814 349 A HN 1.055 nan 8.150 nan 0.000 0.444 350 D N -0.289 120.094 120.400 -0.028 0.000 2.154 350 D HA -0.207 4.433 4.640 -0.001 0.000 0.190 350 D C 1.625 177.896 176.300 -0.049 0.000 1.003 350 D CA 1.643 55.618 54.000 -0.041 0.000 0.849 350 D CB -0.206 40.564 40.800 -0.050 0.000 0.942 350 D HN 0.321 nan 8.370 nan 0.000 0.446 351 L N 0.305 121.491 121.223 -0.062 0.000 2.084 351 L HA -0.017 4.323 4.340 -0.001 0.000 0.202 351 L C 1.575 178.404 176.870 -0.067 0.000 1.074 351 L CA 1.547 56.336 54.840 -0.084 0.000 0.757 351 L CB -0.666 41.316 42.059 -0.128 0.000 0.918 351 L HN -0.088 nan 8.230 nan 0.000 0.444 352 D N -1.063 119.318 120.400 -0.031 0.000 2.265 352 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 352 D C 1.899 178.205 176.300 0.010 0.000 0.977 352 D CA 1.504 55.513 54.000 0.015 0.000 0.871 352 D CB -0.050 40.799 40.800 0.080 0.000 0.925 352 D HN 0.424 nan 8.370 nan 0.000 0.485 353 T N -2.378 112.173 114.554 -0.004 0.000 3.086 353 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 353 T C 0.945 175.639 174.700 -0.011 0.000 1.074 353 T CA -0.387 61.713 62.100 0.000 0.000 0.988 353 T CB -0.188 68.681 68.868 0.002 0.000 0.988 353 T HN -0.032 nan 8.240 nan 0.000 0.530 354 I N 3.267 123.819 120.570 -0.030 0.000 2.775 354 I HA 0.200 4.370 4.170 -0.001 0.000 0.290 354 I C 0.204 176.305 176.117 -0.026 0.000 1.203 354 I CA -0.178 61.098 61.300 -0.040 0.000 1.433 354 I CB 0.661 38.620 38.000 -0.069 0.000 1.354 354 I HN 0.177 nan 8.210 nan 0.000 0.579 355 V N 4.727 124.632 119.914 -0.015 0.000 2.876 355 V HA 0.667 4.787 4.120 -0.001 0.000 0.312 355 V C -2.386 173.709 176.094 0.001 0.000 1.085 355 V CA -1.758 60.546 62.300 0.006 0.000 0.945 355 V CB 1.299 33.134 31.823 0.020 0.000 1.017 355 V HN 0.558 nan 8.190 nan 0.000 0.428 356 P HA 0.293 nan 4.420 nan 0.000 0.277 356 P C 0.741 178.090 177.300 0.082 0.000 1.276 356 P CA -0.361 62.776 63.100 0.062 0.000 0.788 356 P CB 0.768 32.508 31.700 0.066 0.000 1.114 357 F N 0.967 120.912 119.950 -0.009 0.000 2.063 357 F HA -0.289 4.238 4.527 -0.001 0.000 0.298 357 F C 1.801 177.594 175.800 -0.012 0.000 1.105 357 F CA 2.296 60.292 58.000 -0.006 0.000 1.215 357 F CB -0.633 38.367 39.000 0.000 0.000 0.972 357 F HN 0.178 nan 8.300 nan 0.000 0.483 358 D N -0.070 120.403 120.400 0.122 0.000 2.178 358 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 358 D C 2.194 178.439 176.300 -0.092 0.000 0.980 358 D CA 1.117 55.132 54.000 0.024 0.000 0.842 358 D CB -0.358 40.496 40.800 0.090 0.000 0.948 358 D HN 0.364 nan 8.370 nan 0.000 0.472 359 K N 0.707 121.059 120.400 -0.080 0.000 2.228 359 K HA -0.047 4.273 4.320 -0.001 0.000 0.202 359 K C 2.049 178.558 176.600 -0.152 0.000 1.051 359 K CA 0.175 56.404 56.287 -0.097 0.000 0.960 359 K CB 0.315 32.779 32.500 -0.060 0.000 0.743 359 K HN -0.059 nan 8.250 nan 0.000 0.458 360 R N 0.835 121.215 120.500 -0.200 0.000 2.070 360 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 360 R C 2.158 178.274 176.300 -0.306 0.000 1.138 360 R CA 1.599 57.549 56.100 -0.251 0.000 0.936 360 R CB -0.230 29.885 30.300 -0.308 0.000 0.839 360 R HN 0.121 nan 8.270 nan 0.000 0.429 361 I N 0.732 121.053 120.570 -0.416 0.000 2.151 361 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 361 I C 2.479 178.420 176.117 -0.292 0.000 1.080 361 I CA 1.891 62.982 61.300 -0.348 0.000 1.339 361 I CB -1.864 35.952 38.000 -0.307 0.000 1.039 361 I HN 0.463 nan 8.210 nan 0.000 0.409 362 G N 0.825 109.473 108.800 -0.253 0.000 2.421 362 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 362 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 362 G C 1.795 176.535 174.900 -0.267 0.000 1.171 362 G CA 0.289 45.235 45.100 -0.256 0.000 0.775 362 G HN 0.226 nan 8.290 nan 0.000 0.543 363 R N 0.437 120.804 120.500 -0.221 0.000 2.115 363 R HA 0.083 4.423 4.340 -0.001 0.000 0.226 363 R C 2.443 178.607 176.300 -0.227 0.000 1.100 363 R CA 0.806 56.787 56.100 -0.200 0.000 0.980 363 R CB -0.453 29.759 30.300 -0.147 0.000 0.875 363 R HN 0.357 nan 8.270 nan 0.000 0.445 364 K N 0.314 120.565 120.400 -0.248 0.000 2.097 364 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 364 K C 2.152 178.567 176.600 -0.308 0.000 1.050 364 K CA 0.852 56.986 56.287 -0.256 0.000 0.938 364 K CB -0.044 32.310 32.500 -0.242 0.000 0.718 364 K HN 0.026 nan 8.250 nan 0.000 0.442 365 R N 1.134 121.397 120.500 -0.395 0.000 2.081 365 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 365 R C 2.058 178.104 176.300 -0.422 0.000 1.131 365 R CA 1.160 56.939 56.100 -0.534 0.000 0.960 365 R CB -0.214 29.554 30.300 -0.886 0.000 0.856 365 R HN 0.139 nan 8.270 nan 0.000 0.436 366 L N 0.415 121.417 121.223 -0.368 0.000 2.083 366 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 366 L C 2.755 179.421 176.870 -0.341 0.000 1.083 366 L CA 1.194 55.821 54.840 -0.356 0.000 0.752 366 L CB -0.542 41.309 42.059 -0.348 0.000 0.899 366 L HN 0.315 nan 8.230 nan 0.000 0.433 367 A N 0.408 123.062 122.820 -0.277 0.000 1.865 367 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 367 A C 2.246 179.674 177.584 -0.260 0.000 1.191 367 A CA 1.485 53.380 52.037 -0.235 0.000 0.623 367 A CB -0.773 18.112 19.000 -0.192 0.000 0.826 367 A HN 0.316 nan 8.150 nan 0.000 0.444 368 L N -0.742 120.323 121.223 -0.265 0.000 1.978 368 L HA -0.310 4.029 4.340 -0.001 0.000 0.218 368 L C 2.712 179.443 176.870 -0.233 0.000 1.075 368 L CA 2.376 57.069 54.840 -0.246 0.000 0.767 368 L CB -0.944 40.965 42.059 -0.250 0.000 0.890 368 L HN 0.529 nan 8.230 nan 0.000 0.434 369 E N -0.575 119.469 120.200 -0.259 0.000 2.072 369 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 369 E C 2.085 178.523 176.600 -0.270 0.000 0.985 369 E CA 1.778 58.038 56.400 -0.233 0.000 0.801 369 E CB -0.176 29.380 29.700 -0.240 0.000 0.750 369 E HN 0.647 nan 8.360 nan 0.000 0.452 370 T N -1.357 112.964 114.554 -0.388 0.000 2.821 370 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 370 T C 2.126 176.450 174.700 -0.626 0.000 1.046 370 T CA 1.106 62.872 62.100 -0.557 0.000 1.139 370 T CB -0.748 67.667 68.868 -0.755 0.000 0.871 370 T HN 0.200 nan 8.240 nan 0.000 0.454 371 G N 1.191 109.729 108.800 -0.435 0.000 2.440 371 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 371 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 371 G C 1.731 176.580 174.900 -0.085 0.000 1.154 371 G CA 1.413 46.349 45.100 -0.274 0.000 0.767 371 G HN 0.534 nan 8.290 nan 0.000 0.552 372 T N 1.594 116.101 114.554 -0.079 0.000 2.746 372 T HA 0.024 4.374 4.350 -0.001 0.000 0.267 372 T C 2.827 177.546 174.700 0.032 0.000 1.039 372 T CA 1.512 63.612 62.100 -0.000 0.000 1.142 372 T CB -0.382 68.466 68.868 -0.033 0.000 0.866 372 T HN 0.377 nan 8.240 nan 0.000 0.444 373 A N 1.165 123.990 122.820 0.008 0.000 1.908 373 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 373 A C 1.967 179.743 177.584 0.321 0.000 1.181 373 A CA 1.338 53.442 52.037 0.112 0.000 0.627 373 A CB -0.886 18.173 19.000 0.099 0.000 0.818 373 A HN 0.409 nan 8.150 nan 0.000 0.445 374 F N -0.054 119.925 119.950 0.048 0.000 2.146 374 F HA -0.068 4.458 4.527 -0.001 0.000 0.298 374 F C 2.204 178.038 175.800 0.056 0.000 1.096 374 F CA 0.363 58.409 58.000 0.077 0.000 1.275 374 F CB -0.864 38.116 39.000 -0.032 0.000 1.008 374 F HN 0.132 nan 8.300 nan 0.000 0.480 375 I N -0.165 120.540 120.570 0.226 0.000 2.142 375 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 375 I C 2.249 178.397 176.117 0.051 0.000 1.078 375 I CA 1.535 62.898 61.300 0.105 0.000 1.343 375 I CB -0.474 37.584 38.000 0.095 0.000 1.046 375 I HN 0.123 nan 8.210 nan 0.000 0.405 376 E N 0.686 120.915 120.200 0.048 0.000 2.152 376 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 376 E C 1.580 178.149 176.600 -0.052 0.000 0.983 376 E CA 0.827 57.224 56.400 -0.006 0.000 0.818 376 E CB 0.056 29.750 29.700 -0.009 0.000 0.758 376 E HN 0.476 nan 8.360 nan 0.000 0.467 377 K N 0.761 121.126 120.400 -0.058 0.000 2.372 377 K HA 0.089 4.408 4.320 -0.001 0.000 0.200 377 K C 1.799 178.179 176.600 -0.367 0.000 1.022 377 K CA -0.185 55.944 56.287 -0.263 0.000 1.125 377 K CB 0.382 32.658 32.500 -0.373 0.000 0.855 377 K HN 0.052 nan 8.250 nan 0.000 0.524 378 R N 0.833 121.297 120.500 -0.060 0.000 2.139 378 R HA -0.125 4.215 4.340 -0.001 0.000 0.243 378 R C 1.771 178.042 176.300 -0.047 0.000 1.145 378 R CA 2.103 58.226 56.100 0.037 0.000 0.976 378 R CB -0.568 29.691 30.300 -0.069 0.000 0.866 378 R HN 0.063 nan 8.270 nan 0.000 0.449 379 S N -0.385 115.248 115.700 -0.111 0.000 2.575 379 S HA 0.089 4.559 4.470 -0.001 0.000 0.215 379 S C 1.104 175.644 174.600 -0.101 0.000 0.966 379 S CA -0.081 58.076 58.200 -0.073 0.000 0.911 379 S CB 0.430 63.603 63.200 -0.045 0.000 0.780 379 S HN 0.523 nan 8.310 nan 0.000 0.514 380 E N 0.128 120.177 120.200 -0.252 0.000 2.340 380 E HA 0.214 4.563 4.350 -0.001 0.000 0.194 380 E C -0.698 175.756 176.600 -0.244 0.000 0.996 380 E CA -0.087 56.142 56.400 -0.286 0.000 0.869 380 E CB 0.075 29.527 29.700 -0.413 0.000 0.835 380 E HN 0.595 nan 8.360 nan 0.000 0.493 381 F N 1.076 120.994 119.950 -0.054 0.000 2.506 381 F HA 0.120 4.646 4.527 -0.001 0.000 0.371 381 F C 1.715 177.586 175.800 0.117 0.000 1.078 381 F CA -0.058 57.940 58.000 -0.005 0.000 1.195 381 F CB 0.683 39.628 39.000 -0.092 0.000 1.099 381 F HN -0.090 nan 8.300 nan 0.000 0.548 382 K N 1.753 122.303 120.400 0.251 0.000 2.103 382 K HA 0.084 4.404 4.320 -0.001 0.000 0.204 382 K C 0.876 177.525 176.600 0.082 0.000 1.052 382 K CA 1.690 58.066 56.287 0.149 0.000 0.945 382 K CB -0.590 31.951 32.500 0.067 0.000 0.722 382 K HN 0.755 nan 8.250 nan 0.000 0.443 383 T N -4.770 109.840 114.554 0.093 0.000 2.812 383 T HA 0.478 4.827 4.350 -0.001 0.000 0.294 383 T C 0.792 175.484 174.700 -0.012 0.000 1.159 383 T CA -0.074 61.937 62.100 -0.147 0.000 1.008 383 T CB 1.035 69.854 68.868 -0.080 0.000 1.289 383 T HN 0.036 nan 8.240 nan 0.000 0.514 384 I N 1.145 121.596 120.570 -0.198 0.000 2.361 384 I HA -0.066 4.103 4.170 -0.001 0.000 0.251 384 I C 2.394 178.508 176.117 -0.004 0.000 1.133 384 I CA 1.994 63.263 61.300 -0.053 0.000 1.413 384 I CB -0.639 37.323 38.000 -0.062 0.000 1.073 384 I HN 0.906 nan 8.210 nan 0.000 0.424 385 T N 0.352 114.911 114.554 0.009 0.000 2.720 385 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 385 T C 1.581 176.298 174.700 0.030 0.000 1.037 385 T CA 1.715 63.828 62.100 0.021 0.000 1.144 385 T CB -0.447 68.435 68.868 0.022 0.000 0.864 385 T HN 0.388 nan 8.240 nan 0.000 0.444 386 D N 0.804 121.240 120.400 0.060 0.000 2.117 386 D HA -0.062 4.578 4.640 -0.001 0.000 0.197 386 D C 2.316 178.659 176.300 0.071 0.000 0.987 386 D CA 0.677 54.757 54.000 0.133 0.000 0.829 386 D CB -0.537 40.431 40.800 0.281 0.000 0.961 386 D HN 0.236 nan 8.370 nan 0.000 0.460 387 V N 1.426 121.228 119.914 -0.187 0.000 2.237 387 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 387 V C 2.612 178.657 176.094 -0.081 0.000 1.046 387 V CA 1.295 63.282 62.300 -0.521 0.000 1.007 387 V CB -0.546 30.827 31.823 -0.751 0.000 0.638 387 V HN 0.137 nan 8.190 nan 0.000 0.445 388 I N -0.136 120.474 120.570 0.066 0.000 2.113 388 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 388 I C 2.712 178.848 176.117 0.032 0.000 1.064 388 I CA 1.701 63.080 61.300 0.131 0.000 1.320 388 I CB -0.527 37.496 38.000 0.039 0.000 1.028 388 I HN 0.323 nan 8.210 nan 0.000 0.406 389 E N 0.356 120.566 120.200 0.017 0.000 2.077 389 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 389 E C 2.120 178.749 176.600 0.048 0.000 0.989 389 E CA 1.173 57.579 56.400 0.010 0.000 0.800 389 E CB -0.520 29.192 29.700 0.021 0.000 0.746 389 E HN 0.384 nan 8.360 nan 0.000 0.452 390 L N 0.131 121.421 121.223 0.113 0.000 2.017 390 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 390 L C 2.290 179.220 176.870 0.100 0.000 1.073 390 L CA 1.419 56.345 54.840 0.142 0.000 0.745 390 L CB -0.606 41.630 42.059 0.294 0.000 0.894 390 L HN 0.026 nan 8.230 nan 0.000 0.432 391 F N 0.584 120.516 119.950 -0.030 0.000 2.043 391 F HA -0.309 4.218 4.527 -0.001 0.000 0.297 391 F C 2.427 178.159 175.800 -0.114 0.000 1.121 391 F CA 2.230 60.145 58.000 -0.142 0.000 1.199 391 F CB -0.242 38.580 39.000 -0.296 0.000 0.968 391 F HN 0.008 nan 8.300 nan 0.000 0.478 392 K N 0.157 120.610 120.400 0.088 0.000 2.074 392 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 392 K C 2.129 178.691 176.600 -0.063 0.000 1.048 392 K CA 1.890 58.168 56.287 -0.014 0.000 0.926 392 K CB -0.534 31.895 32.500 -0.119 0.000 0.713 392 K HN 0.354 nan 8.250 nan 0.000 0.444 393 L N 0.515 121.699 121.223 -0.065 0.000 2.046 393 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 393 L C 2.086 178.879 176.870 -0.127 0.000 1.077 393 L CA 1.139 55.935 54.840 -0.073 0.000 0.747 393 L CB -0.115 41.917 42.059 -0.044 0.000 0.896 393 L HN 0.185 nan 8.230 nan 0.000 0.432 394 L N -1.115 119.986 121.223 -0.203 0.000 2.240 394 L HA -0.097 4.243 4.340 -0.001 0.000 0.211 394 L C 1.929 178.616 176.870 -0.306 0.000 1.106 394 L CA 0.540 55.224 54.840 -0.260 0.000 0.793 394 L CB -0.242 41.626 42.059 -0.317 0.000 0.927 394 L HN 0.210 nan 8.230 nan 0.000 0.446 395 V N -4.517 115.183 119.914 -0.356 0.000 3.596 395 V HA 0.149 4.268 4.120 -0.001 0.000 0.289 395 V C 1.160 177.166 176.094 -0.147 0.000 1.336 395 V CA -0.399 61.718 62.300 -0.305 0.000 1.137 395 V CB -0.838 30.747 31.823 -0.397 0.000 0.966 395 V HN 0.145 nan 8.190 nan 0.000 0.428 396 K N 0.000 120.332 120.400 -0.114 0.000 2.780 396 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 396 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 396 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 396 K HN 0.000 nan 8.250 nan 0.000 0.543