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 3h97_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAS PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISQLYDPEKG MFLPDRFVKG TCPKCKSPDQ DATA SEQUENCE YGDNCEVCGA TYSPTELIEP KSVVSGATPV MRDSEHFFFD LPSFSEMLQA DATA SEQUENCE WTRSGALQEQ VANKMQEWFE SGLQQWDISR DAPYFGFEIP NAPGKYFYVW DATA SEQUENCE LDAPIGLMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFLSL DATA SEQUENCE FWPAMLEGSN FRKPSNLFVH GYVTVNGAKM SKSRGTFIKA STWLNHFDAD DATA SEQUENCE SLRYYYTAKL SSRIDDIDLN LEDFVQRVNA DIVNKVVNLA SRNAGFINKR DATA SEQUENCE FDGVLASELA DPQLYKTFTD AAEVIGEAWE SREFGKAVRE IMALADLANR DATA SEQUENCE YVDEQAPWVV AKQEGRDADL QAICSMGINL FRVLMTYLKP VLPKLTERAE DATA SEQUENCE AFLNTELTWD GIQQPLLGHK VNPFKALYNR IDMRQVEALV EASK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.643 177.584 0.098 0.000 1.274 4 A CA 0.000 52.124 52.037 0.145 0.000 0.836 4 A CB 0.000 19.052 19.000 0.087 0.000 0.831 5 K N 0.973 121.423 120.400 0.083 0.000 2.168 5 K HA 0.468 4.779 4.320 -0.015 0.000 0.258 5 K C -0.544 176.042 176.600 -0.024 0.000 1.010 5 K CA 0.047 56.277 56.287 -0.094 0.000 0.929 5 K CB 0.664 32.948 32.500 -0.360 0.000 0.998 5 K HN 0.166 nan 8.250 nan 0.000 0.479 6 K N 2.331 122.689 120.400 -0.070 0.000 2.339 6 K HA 0.409 4.720 4.320 -0.015 0.000 0.264 6 K C -0.753 175.837 176.600 -0.016 0.000 0.986 6 K CA -0.317 55.947 56.287 -0.039 0.000 0.866 6 K CB 0.913 33.250 32.500 -0.270 0.000 1.103 6 K HN 0.410 nan 8.250 nan 0.000 0.441 7 I N 4.207 124.880 120.570 0.171 0.000 2.466 7 I HA 0.339 4.500 4.170 -0.015 0.000 0.289 7 I C -0.839 175.450 176.117 0.287 0.000 1.026 7 I CA -0.897 60.534 61.300 0.219 0.000 1.078 7 I CB 1.843 40.004 38.000 0.268 0.000 1.249 7 I HN 0.394 nan 8.210 nan 0.000 0.429 8 L N 7.567 128.899 121.223 0.181 0.000 2.298 8 L HA 0.662 4.993 4.340 -0.015 0.000 0.284 8 L C -1.227 175.735 176.870 0.153 0.000 1.013 8 L CA -0.555 54.306 54.840 0.035 0.000 0.824 8 L CB 1.382 43.268 42.059 -0.289 0.000 1.221 8 L HN 0.342 nan 8.230 nan 0.000 0.418 9 V N 3.246 123.352 119.914 0.320 0.000 2.555 9 V HA 0.627 4.738 4.120 -0.015 0.000 0.302 9 V C 0.163 176.591 176.094 0.557 0.000 1.038 9 V CA -0.380 62.203 62.300 0.472 0.000 0.887 9 V CB 2.140 34.299 31.823 0.560 0.000 0.991 9 V HN 0.862 nan 8.190 nan 0.000 0.434 10 T N 0.789 115.677 114.554 0.556 0.000 2.916 10 T HA 0.679 5.020 4.350 -0.015 0.000 0.292 10 T C -0.699 174.327 174.700 0.542 0.000 1.064 10 T CA -0.608 61.815 62.100 0.538 0.000 1.011 10 T CB 1.738 70.894 68.868 0.480 0.000 1.152 10 T HN 0.612 nan 8.240 nan 0.000 0.510 11 C N 1.550 121.064 119.300 0.356 0.000 2.614 11 C HA 0.891 5.343 4.460 -0.015 0.000 0.320 11 C C 1.037 176.085 174.990 0.098 0.000 1.200 11 C CA -0.573 58.553 59.018 0.180 0.000 1.700 11 C CB 0.932 28.589 27.740 -0.138 0.000 2.275 11 C HN 1.246 nan 8.230 nan 0.000 0.492 12 A N 2.466 125.347 122.820 0.101 0.000 2.498 12 A HA 0.396 4.707 4.320 -0.015 0.000 0.239 12 A C 0.441 178.084 177.584 0.099 0.000 1.068 12 A CA 0.342 52.441 52.037 0.102 0.000 0.766 12 A CB 0.076 19.176 19.000 0.166 0.000 1.003 12 A HN 0.903 nan 8.150 nan 0.000 0.497 13 S N 3.730 119.443 115.700 0.022 0.000 2.488 13 S HA 0.344 4.805 4.470 -0.015 0.000 0.278 13 S C -2.284 172.376 174.600 0.099 0.000 1.259 13 S CA -0.488 57.711 58.200 -0.001 0.000 1.061 13 S CB 0.214 63.340 63.200 -0.124 0.000 0.910 13 S HN 0.564 nan 8.310 nan 0.000 0.491 14 P HA 0.091 nan 4.420 nan 0.000 0.271 14 P C -0.638 176.783 177.300 0.201 0.000 1.216 14 P CA -0.438 62.779 63.100 0.195 0.000 0.776 14 P CB 0.268 31.957 31.700 -0.018 0.000 0.881 15 Y N 3.057 123.420 120.300 0.105 0.000 2.526 15 Y HA 0.201 4.741 4.550 -0.016 0.000 0.330 15 Y C 1.460 177.457 175.900 0.162 0.000 1.156 15 Y CA -0.315 57.827 58.100 0.070 0.000 1.419 15 Y CB 0.309 38.816 38.460 0.079 0.000 1.250 15 Y HN 0.557 nan 8.280 nan 0.000 0.540 16 A N 4.807 127.417 122.820 -0.350 0.000 1.908 16 A HA -0.266 4.045 4.320 -0.015 0.000 0.218 16 A C 1.606 178.872 177.584 -0.530 0.000 1.181 16 A CA 1.709 53.524 52.037 -0.369 0.000 0.627 16 A CB -0.673 18.129 19.000 -0.330 0.000 0.818 16 A HN 0.893 nan 8.150 nan 0.000 0.445 17 N N -0.066 117.992 118.700 -1.071 0.000 3.091 17 N HA 0.325 5.056 4.740 -0.015 0.000 0.301 17 N C -0.201 175.215 175.510 -0.157 0.000 1.325 17 N CA 0.276 52.983 53.050 -0.572 0.000 1.143 17 N CB -0.272 37.956 38.487 -0.430 0.000 1.450 17 N HN 0.405 nan 8.380 nan 0.000 0.542 18 G N -0.124 108.680 108.800 0.005 0.000 2.750 18 G HA2 0.158 4.109 3.960 -0.015 0.000 0.298 18 G HA3 0.158 4.109 3.960 -0.015 0.000 0.298 18 G C -0.995 174.049 174.900 0.239 0.000 1.412 18 G CA -0.475 44.760 45.100 0.224 0.000 1.078 18 G HN 0.151 nan 8.290 nan 0.000 0.573 19 S N 1.141 116.963 115.700 0.204 0.000 2.579 19 S HA 0.316 4.777 4.470 -0.015 0.000 0.275 19 S C 0.963 175.536 174.600 -0.046 0.000 1.345 19 S CA -0.470 57.798 58.200 0.113 0.000 1.031 19 S CB 0.521 63.784 63.200 0.105 0.000 0.892 19 S HN 0.437 nan 8.310 nan 0.000 0.529 20 I N 3.737 124.122 120.570 -0.309 0.000 2.618 20 I HA 0.148 4.309 4.170 -0.015 0.000 0.284 20 I C 0.654 176.683 176.117 -0.148 0.000 1.146 20 I CA 0.293 61.265 61.300 -0.547 0.000 1.425 20 I CB -0.757 36.769 38.000 -0.791 0.000 1.383 20 I HN 0.752 nan 8.210 nan 0.000 0.562 21 H N 4.547 123.748 119.070 0.218 0.000 2.896 21 H HA 0.534 5.081 4.556 -0.015 0.000 0.318 21 H C 0.619 175.942 175.328 -0.008 0.000 1.409 21 H CA -1.004 55.034 56.048 -0.016 0.000 1.328 21 H CB 0.397 30.050 29.762 -0.181 0.000 1.940 21 H HN 0.306 nan 8.280 nan 0.000 0.665 22 L N -0.220 121.105 121.223 0.170 0.000 2.187 22 L HA -0.104 4.227 4.340 -0.015 0.000 0.213 22 L C 2.402 179.395 176.870 0.204 0.000 1.100 22 L CA 1.613 56.515 54.840 0.104 0.000 0.765 22 L CB -0.786 41.300 42.059 0.045 0.000 0.904 22 L HN 0.969 nan 8.230 nan 0.000 0.437 23 G N -0.941 108.108 108.800 0.416 0.000 2.404 23 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.215 23 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.215 23 G C 1.170 176.141 174.900 0.117 0.000 1.174 23 G CA 0.732 45.986 45.100 0.257 0.000 0.780 23 G HN 0.420 nan 8.290 nan 0.000 0.537 24 H N -0.402 118.709 119.070 0.070 0.000 2.353 24 H HA 0.006 4.553 4.556 -0.015 0.000 0.300 24 H C 2.724 178.162 175.328 0.184 0.000 1.090 24 H CA 1.519 57.622 56.048 0.092 0.000 1.327 24 H CB 0.001 29.720 29.762 -0.072 0.000 1.383 24 H HN 0.148 nan 8.280 nan 0.000 0.508 25 M N 0.012 119.715 119.600 0.170 0.000 2.213 25 M HA -0.101 4.370 4.480 -0.015 0.000 0.263 25 M C 2.207 178.561 176.300 0.089 0.000 1.062 25 M CA 0.847 56.177 55.300 0.049 0.000 1.105 25 M CB -0.833 31.599 32.600 -0.279 0.000 1.385 25 M HN 0.296 nan 8.290 nan 0.000 0.417 26 L N 0.660 121.842 121.223 -0.068 0.000 2.017 26 L HA -0.169 4.162 4.340 -0.015 0.000 0.208 26 L C 2.333 179.004 176.870 -0.330 0.000 1.073 26 L CA 2.071 56.631 54.840 -0.467 0.000 0.745 26 L CB -0.806 40.805 42.059 -0.747 0.000 0.894 26 L HN 0.420 nan 8.230 nan 0.000 0.432 27 E N -1.582 118.431 120.200 -0.311 0.000 2.047 27 E HA -0.253 4.088 4.350 -0.015 0.000 0.191 27 E C 2.135 178.663 176.600 -0.121 0.000 0.987 27 E CA 1.336 57.562 56.400 -0.290 0.000 0.799 27 E CB -0.257 29.412 29.700 -0.052 0.000 0.752 27 E HN 0.678 nan 8.360 nan 0.000 0.449 28 H N -0.097 118.975 119.070 0.004 0.000 2.423 28 H HA -0.048 4.499 4.556 -0.015 0.000 0.297 28 H C 2.320 177.662 175.328 0.023 0.000 1.075 28 H CA 1.270 57.333 56.048 0.026 0.000 1.342 28 H CB 0.152 29.877 29.762 -0.063 0.000 1.395 28 H HN 0.291 nan 8.280 nan 0.000 0.530 29 I N 0.762 121.409 120.570 0.128 0.000 2.286 29 I HA -0.249 3.912 4.170 -0.015 0.000 0.245 29 I C 2.849 179.011 176.117 0.075 0.000 1.104 29 I CA 0.912 62.287 61.300 0.125 0.000 1.397 29 I CB -0.218 37.906 38.000 0.206 0.000 1.072 29 I HN 0.226 nan 8.210 nan 0.000 0.417 30 Q N 1.297 121.111 119.800 0.023 0.000 2.061 30 Q HA -0.257 4.074 4.340 -0.015 0.000 0.204 30 Q C 2.301 178.187 176.000 -0.191 0.000 0.984 30 Q CA 2.221 58.058 55.803 0.056 0.000 0.846 30 Q CB -0.110 28.587 28.738 -0.068 0.000 0.902 30 Q HN 0.533 nan 8.270 nan 0.000 0.421 31 A N 0.576 123.038 122.820 -0.598 0.000 1.902 31 A HA -0.224 4.087 4.320 -0.015 0.000 0.217 31 A C 1.726 178.964 177.584 -0.576 0.000 1.181 31 A CA 1.828 53.184 52.037 -1.135 0.000 0.623 31 A CB -0.839 17.648 19.000 -0.855 0.000 0.818 31 A HN 0.621 nan 8.150 nan 0.000 0.443 32 D N -0.666 119.575 120.400 -0.265 0.000 2.144 32 D HA -0.117 4.515 4.640 -0.015 0.000 0.199 32 D C 1.789 177.991 176.300 -0.163 0.000 0.984 32 D CA 1.420 55.306 54.000 -0.189 0.000 0.834 32 D CB -0.038 40.795 40.800 0.056 0.000 0.955 32 D HN 0.138 nan 8.370 nan 0.000 0.465 33 V N -0.319 119.528 119.914 -0.110 0.000 2.295 33 V HA -0.199 3.912 4.120 -0.015 0.000 0.246 33 V C 1.973 177.955 176.094 -0.187 0.000 1.049 33 V CA 1.799 63.954 62.300 -0.241 0.000 1.024 33 V CB -0.727 30.847 31.823 -0.414 0.000 0.648 33 V HN 0.430 nan 8.190 nan 0.000 0.447 34 W N 0.337 121.570 121.300 -0.112 0.000 2.355 34 W HA -0.181 4.470 4.660 -0.015 0.000 0.309 34 W C 2.395 178.888 176.519 -0.043 0.000 1.206 34 W CA 2.076 59.444 57.345 0.039 0.000 1.284 34 W CB -0.436 29.146 29.460 0.203 0.000 1.145 34 W HN 0.019 nan 8.180 nan 0.000 0.502 35 V N 0.980 120.865 119.914 -0.048 0.000 2.287 35 V HA -0.331 3.780 4.120 -0.015 0.000 0.248 35 V C 2.435 178.401 176.094 -0.213 0.000 1.053 35 V CA 2.349 64.524 62.300 -0.209 0.000 1.027 35 V CB -0.836 30.690 31.823 -0.495 0.000 0.646 35 V HN 0.148 nan 8.190 nan 0.000 0.447 36 R N -1.344 119.042 120.500 -0.189 0.000 2.096 36 R HA -0.196 4.135 4.340 -0.015 0.000 0.235 36 R C 2.310 178.485 176.300 -0.210 0.000 1.127 36 R CA 2.016 58.020 56.100 -0.161 0.000 0.968 36 R CB -0.487 29.730 30.300 -0.137 0.000 0.861 36 R HN 0.695 nan 8.270 nan 0.000 0.440 37 Y N 1.611 121.675 120.300 -0.393 0.000 2.200 37 Y HA -0.231 4.310 4.550 -0.015 0.000 0.290 37 Y C 2.335 177.977 175.900 -0.430 0.000 1.137 37 Y CA 1.325 59.153 58.100 -0.453 0.000 1.163 37 Y CB 0.108 38.236 38.460 -0.554 0.000 0.988 37 Y HN -0.034 nan 8.280 nan 0.000 0.518 38 Q N 0.698 120.156 119.800 -0.571 0.000 2.096 38 Q HA -0.190 4.141 4.340 -0.015 0.000 0.204 38 Q C 2.260 178.026 176.000 -0.390 0.000 0.982 38 Q CA 1.761 57.251 55.803 -0.521 0.000 0.850 38 Q CB -0.415 28.048 28.738 -0.459 0.000 0.901 38 Q HN 0.580 nan 8.270 nan 0.000 0.422 39 R N -0.220 120.107 120.500 -0.288 0.000 2.092 39 R HA 0.026 4.357 4.340 -0.015 0.000 0.231 39 R C 2.355 178.501 176.300 -0.257 0.000 1.119 39 R CA 1.012 56.995 56.100 -0.196 0.000 0.970 39 R CB -0.223 30.015 30.300 -0.104 0.000 0.864 39 R HN 0.285 nan 8.270 nan 0.000 0.440 40 M N 0.154 119.558 119.600 -0.327 0.000 2.279 40 M HA -0.098 4.373 4.480 -0.015 0.000 0.264 40 M C 1.242 177.305 176.300 -0.395 0.000 1.062 40 M CA 1.289 56.423 55.300 -0.277 0.000 1.099 40 M CB 0.077 32.553 32.600 -0.206 0.000 1.394 40 M HN -0.092 nan 8.290 nan 0.000 0.426 41 R N 0.079 120.177 120.500 -0.670 0.000 2.320 41 R HA 0.195 4.526 4.340 -0.015 0.000 0.211 41 R C 1.121 177.001 176.300 -0.701 0.000 0.931 41 R CA 0.480 56.136 56.100 -0.740 0.000 1.071 41 R CB -0.846 28.875 30.300 -0.964 0.000 1.025 41 R HN 0.566 nan 8.270 nan 0.000 0.495 42 G N 0.753 109.263 108.800 -0.483 0.000 2.143 42 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.249 42 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.249 42 G C -0.151 174.593 174.900 -0.261 0.000 0.981 42 G CA 0.297 45.204 45.100 -0.321 0.000 0.665 42 G HN 0.535 nan 8.290 nan 0.000 0.528 43 H N 0.018 119.017 119.070 -0.118 0.000 2.547 43 H HA 0.510 5.058 4.556 -0.014 0.000 0.362 43 H C 0.468 175.784 175.328 -0.020 0.000 1.181 43 H CA -0.082 55.924 56.048 -0.071 0.000 1.376 43 H CB 0.970 30.671 29.762 -0.101 0.000 1.488 43 H HN 0.310 nan 8.280 nan 0.000 0.583 44 E N 1.976 122.280 120.200 0.173 0.000 2.152 44 E HA 0.246 4.588 4.350 -0.015 0.000 0.285 44 E C -1.298 175.416 176.600 0.191 0.000 1.043 44 E CA -0.462 56.035 56.400 0.162 0.000 0.839 44 E CB 0.441 30.249 29.700 0.180 0.000 1.069 44 E HN 0.240 nan 8.360 nan 0.000 0.399 45 V N 4.507 124.523 119.914 0.171 0.000 2.604 45 V HA 0.350 4.461 4.120 -0.015 0.000 0.305 45 V C -0.668 175.556 176.094 0.217 0.000 1.043 45 V CA -1.002 61.409 62.300 0.185 0.000 0.888 45 V CB 1.979 33.874 31.823 0.120 0.000 0.995 45 V HN 0.702 nan 8.190 nan 0.000 0.429 46 N N 3.168 122.010 118.700 0.236 0.000 2.531 46 N HA 0.434 5.165 4.740 -0.015 0.000 0.268 46 N C -1.367 174.358 175.510 0.359 0.000 1.023 46 N CA -0.407 52.800 53.050 0.262 0.000 0.896 46 N CB 1.307 39.896 38.487 0.169 0.000 1.233 46 N HN 0.588 nan 8.380 nan 0.000 0.512 47 F N 4.820 124.903 119.950 0.221 0.000 2.390 47 F HA 0.468 4.986 4.527 -0.016 0.000 0.361 47 F C -0.905 175.080 175.800 0.310 0.000 1.124 47 F CA -1.397 56.760 58.000 0.262 0.000 1.149 47 F CB 0.136 39.272 39.000 0.226 0.000 1.160 47 F HN 0.284 nan 8.300 nan 0.000 0.501 48 I N 5.975 126.815 120.570 0.451 0.000 2.530 48 I HA 0.398 4.560 4.170 -0.015 0.000 0.297 48 I C -0.064 176.091 176.117 0.064 0.000 1.011 48 I CA -0.579 60.854 61.300 0.222 0.000 1.107 48 I CB 1.105 39.273 38.000 0.279 0.000 1.285 48 I HN 0.620 nan 8.210 nan 0.000 0.436 49 C N 3.931 123.123 119.300 -0.180 0.000 3.336 49 C HA 0.968 5.419 4.460 -0.015 0.000 0.339 49 C C -1.102 173.475 174.990 -0.688 0.000 1.468 49 C CA 0.134 58.905 59.018 -0.411 0.000 1.287 49 C CB 1.649 29.029 27.740 -0.600 0.000 1.682 49 C HN 1.068 nan 8.230 nan 0.000 0.451 50 A N 1.756 124.060 122.820 -0.861 0.000 2.567 50 A HA 0.602 4.913 4.320 -0.015 0.000 0.291 50 A C -2.162 175.106 177.584 -0.526 0.000 1.048 50 A CA -0.310 51.251 52.037 -0.793 0.000 0.661 50 A CB 0.840 19.645 19.000 -0.325 0.000 1.288 50 A HN 0.759 nan 8.150 nan 0.000 0.424 51 D N 0.818 121.070 120.400 -0.247 0.000 2.256 51 D HA 0.447 5.078 4.640 -0.015 0.000 0.250 51 D C -0.921 175.313 176.300 -0.110 0.000 1.093 51 D CA 0.625 54.626 54.000 0.002 0.000 0.882 51 D CB 1.238 42.117 40.800 0.131 0.000 1.185 51 D HN 0.402 nan 8.370 nan 0.000 0.437 52 D N 2.090 122.438 120.400 -0.088 0.000 2.393 52 D HA 0.289 4.920 4.640 -0.015 0.000 0.232 52 D C -0.250 175.962 176.300 -0.146 0.000 1.192 52 D CA -0.319 53.577 54.000 -0.174 0.000 0.882 52 D CB 0.722 41.419 40.800 -0.172 0.000 1.038 52 D HN 0.320 nan 8.370 nan 0.000 0.499 53 A N 4.031 126.705 122.820 -0.243 0.000 2.465 53 A HA 0.150 4.461 4.320 -0.015 0.000 0.255 53 A C 0.353 177.915 177.584 -0.036 0.000 1.274 53 A CA -0.102 51.842 52.037 -0.154 0.000 0.920 53 A CB -0.094 18.843 19.000 -0.104 0.000 1.033 53 A HN 0.659 nan 8.150 nan 0.000 0.516 54 H N -1.386 117.575 119.070 -0.182 0.000 2.630 54 H HA 0.634 5.180 4.556 -0.018 0.000 0.343 54 H C 0.626 175.831 175.328 -0.204 0.000 1.232 54 H CA -0.235 55.643 56.048 -0.284 0.000 1.294 54 H CB 1.566 31.054 29.762 -0.457 0.000 1.746 54 H HN 0.554 nan 8.280 nan 0.000 0.593 55 G N -0.501 108.122 108.800 -0.294 0.000 2.406 55 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.680 55 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.680 55 G C 0.474 175.136 174.900 -0.397 0.000 1.338 55 G CA -0.201 44.689 45.100 -0.351 0.000 0.941 55 G HN 0.536 nan 8.290 nan 0.000 0.633 56 T N 1.551 115.970 114.554 -0.225 0.000 2.708 56 T HA -0.040 4.301 4.350 -0.015 0.000 0.266 56 T C -0.070 174.558 174.700 -0.120 0.000 1.037 56 T CA 2.522 64.527 62.100 -0.159 0.000 1.146 56 T CB -0.723 68.132 68.868 -0.022 0.000 0.865 56 T HN 0.364 nan 8.240 nan 0.000 0.435 57 P HA 0.002 nan 4.420 nan 0.000 0.215 57 P C 1.447 178.813 177.300 0.111 0.000 1.153 57 P CA 0.933 64.164 63.100 0.218 0.000 0.853 57 P CB -0.128 31.796 31.700 0.372 0.000 0.788 58 I N -1.733 118.879 120.570 0.070 0.000 2.252 58 I HA -0.230 3.932 4.170 -0.015 0.000 0.245 58 I C 2.493 178.508 176.117 -0.170 0.000 1.102 58 I CA 1.344 62.616 61.300 -0.047 0.000 1.385 58 I CB -0.423 37.557 38.000 -0.033 0.000 1.064 58 I HN -0.029 nan 8.210 nan 0.000 0.414 59 M N 0.759 120.248 119.600 -0.186 0.000 2.080 59 M HA -0.252 4.219 4.480 -0.015 0.000 0.260 59 M C 2.287 178.472 176.300 -0.193 0.000 1.068 59 M CA 2.019 57.175 55.300 -0.240 0.000 1.109 59 M CB -0.057 32.414 32.600 -0.216 0.000 1.342 59 M HN 0.182 nan 8.290 nan 0.000 0.405 60 L N 0.022 121.152 121.223 -0.155 0.000 2.056 60 L HA -0.211 4.120 4.340 -0.015 0.000 0.207 60 L C 2.529 179.357 176.870 -0.071 0.000 1.078 60 L CA 1.255 56.024 54.840 -0.118 0.000 0.749 60 L CB -0.749 41.229 42.059 -0.135 0.000 0.901 60 L HN 0.293 nan 8.230 nan 0.000 0.433 61 K N 0.785 121.154 120.400 -0.051 0.000 2.063 61 K HA -0.164 4.148 4.320 -0.015 0.000 0.208 61 K C 2.048 178.593 176.600 -0.093 0.000 1.048 61 K CA 1.638 57.899 56.287 -0.043 0.000 0.928 61 K CB -0.320 32.160 32.500 -0.034 0.000 0.713 61 K HN 0.222 nan 8.250 nan 0.000 0.442 62 A N 0.571 123.299 122.820 -0.154 0.000 1.902 62 A HA -0.220 4.091 4.320 -0.015 0.000 0.217 62 A C 2.111 179.613 177.584 -0.138 0.000 1.181 62 A CA 1.786 53.714 52.037 -0.182 0.000 0.623 62 A CB -0.603 18.224 19.000 -0.287 0.000 0.818 62 A HN 0.538 nan 8.150 nan 0.000 0.443 63 Q N -0.641 119.083 119.800 -0.127 0.000 2.084 63 Q HA -0.245 4.086 4.340 -0.015 0.000 0.202 63 Q C 2.294 178.253 176.000 -0.068 0.000 0.978 63 Q CA 1.778 57.523 55.803 -0.096 0.000 0.844 63 Q CB -0.233 28.450 28.738 -0.091 0.000 0.898 63 Q HN 0.800 nan 8.270 nan 0.000 0.426 64 Q N 0.239 120.005 119.800 -0.056 0.000 2.124 64 Q HA -0.096 4.235 4.340 -0.015 0.000 0.202 64 Q C 1.918 177.894 176.000 -0.039 0.000 0.977 64 Q CA 0.895 56.677 55.803 -0.035 0.000 0.850 64 Q CB -0.005 28.724 28.738 -0.015 0.000 0.901 64 Q HN 0.374 nan 8.270 nan 0.000 0.429 65 L N -0.616 120.574 121.223 -0.054 0.000 2.492 65 L HA 0.089 4.420 4.340 -0.015 0.000 0.223 65 L C 1.083 177.919 176.870 -0.057 0.000 1.132 65 L CA 0.423 55.230 54.840 -0.055 0.000 0.850 65 L CB -0.214 41.804 42.059 -0.069 0.000 0.966 65 L HN 0.452 nan 8.230 nan 0.000 0.454 66 G N 1.600 110.363 108.800 -0.062 0.000 2.176 66 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.252 66 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.252 66 G C 0.152 175.013 174.900 -0.066 0.000 1.024 66 G CA 0.637 45.702 45.100 -0.058 0.000 0.755 66 G HN 0.488 nan 8.290 nan 0.000 0.507 67 I N -3.007 117.511 120.570 -0.087 0.000 3.042 67 I HA 0.843 5.004 4.170 -0.015 0.000 0.310 67 I C 0.586 176.625 176.117 -0.129 0.000 1.117 67 I CA -0.747 60.496 61.300 -0.095 0.000 1.003 67 I CB 1.807 39.750 38.000 -0.095 0.000 1.228 67 I HN 0.214 nan 8.210 nan 0.000 0.443 68 T N -0.198 114.280 114.554 -0.127 0.000 2.900 68 T HA 0.293 4.634 4.350 -0.015 0.000 0.307 68 T C -1.960 172.579 174.700 -0.268 0.000 1.065 68 T CA -1.034 60.966 62.100 -0.166 0.000 1.105 68 T CB 0.786 69.588 68.868 -0.110 0.000 0.979 68 T HN 0.519 nan 8.240 nan 0.000 0.544 69 P HA -0.018 nan 4.420 nan 0.000 0.218 69 P C 1.281 178.241 177.300 -0.566 0.000 1.149 69 P CA 0.818 63.464 63.100 -0.756 0.000 0.817 69 P CB 0.077 30.794 31.700 -1.638 0.000 0.785 70 E N -0.440 119.558 120.200 -0.337 0.000 2.085 70 E HA -0.229 4.113 4.350 -0.015 0.000 0.194 70 E C 2.170 178.719 176.600 -0.085 0.000 0.994 70 E CA 1.173 57.523 56.400 -0.083 0.000 0.801 70 E CB -0.728 29.006 29.700 0.058 0.000 0.743 70 E HN 0.337 nan 8.360 nan 0.000 0.453 71 Q N -0.052 119.683 119.800 -0.109 0.000 2.050 71 Q HA -0.182 4.149 4.340 -0.015 0.000 0.202 71 Q C 2.219 178.148 176.000 -0.119 0.000 0.980 71 Q CA 1.524 57.272 55.803 -0.091 0.000 0.840 71 Q CB -0.106 28.581 28.738 -0.085 0.000 0.898 71 Q HN 0.350 nan 8.270 nan 0.000 0.424 72 M N 0.743 120.243 119.600 -0.167 0.000 2.067 72 M HA -0.170 4.301 4.480 -0.015 0.000 0.260 72 M C 2.148 178.336 176.300 -0.187 0.000 1.069 72 M CA 1.779 56.971 55.300 -0.179 0.000 1.117 72 M CB -0.241 32.229 32.600 -0.217 0.000 1.334 72 M HN 0.462 nan 8.290 nan 0.000 0.407 73 I N -2.337 118.116 120.570 -0.195 0.000 2.493 73 I HA -0.002 4.159 4.170 -0.015 0.000 0.254 73 I C 2.119 178.157 176.117 -0.131 0.000 1.160 73 I CA 1.474 62.673 61.300 -0.168 0.000 1.445 73 I CB -1.419 36.519 38.000 -0.103 0.000 1.086 73 I HN 0.310 nan 8.210 nan 0.000 0.433 74 G N 1.347 110.089 108.800 -0.095 0.000 2.402 74 G HA2 -0.173 3.779 3.960 -0.015 0.000 0.216 74 G HA3 -0.173 3.779 3.960 -0.015 0.000 0.216 74 G C 1.512 176.353 174.900 -0.098 0.000 1.162 74 G CA 0.769 45.828 45.100 -0.068 0.000 0.777 74 G HN 0.568 nan 8.290 nan 0.000 0.539 75 E N 0.048 120.178 120.200 -0.116 0.000 2.106 75 E HA -0.045 4.296 4.350 -0.015 0.000 0.192 75 E C 2.587 179.078 176.600 -0.181 0.000 0.984 75 E CA 0.832 57.158 56.400 -0.124 0.000 0.806 75 E CB -0.201 29.432 29.700 -0.111 0.000 0.750 75 E HN 0.437 nan 8.360 nan 0.000 0.458 76 M N 0.552 120.007 119.600 -0.242 0.000 2.175 76 M HA -0.121 4.350 4.480 -0.015 0.000 0.264 76 M C 2.583 178.548 176.300 -0.559 0.000 1.063 76 M CA 0.940 55.998 55.300 -0.403 0.000 1.119 76 M CB -0.208 32.138 32.600 -0.422 0.000 1.377 76 M HN 0.011 nan 8.290 nan 0.000 0.415 77 S N 0.057 115.554 115.700 -0.338 0.000 2.368 77 S HA -0.157 4.304 4.470 -0.015 0.000 0.225 77 S C 2.028 176.527 174.600 -0.169 0.000 1.030 77 S CA 1.194 59.273 58.200 -0.202 0.000 0.999 77 S CB -0.070 63.102 63.200 -0.048 0.000 0.844 77 S HN 0.416 nan 8.310 nan 0.000 0.459 78 Q N 0.866 120.579 119.800 -0.145 0.000 2.124 78 Q HA -0.097 4.234 4.340 -0.015 0.000 0.202 78 Q C 2.155 178.079 176.000 -0.126 0.000 0.977 78 Q CA 1.489 57.226 55.803 -0.110 0.000 0.850 78 Q CB -0.565 28.125 28.738 -0.079 0.000 0.901 78 Q HN 0.797 nan 8.270 nan 0.000 0.429 79 E N 0.068 120.171 120.200 -0.161 0.000 2.051 79 E HA -0.206 4.135 4.350 -0.015 0.000 0.192 79 E C 1.729 178.258 176.600 -0.119 0.000 0.991 79 E CA 0.930 57.251 56.400 -0.132 0.000 0.799 79 E CB -0.039 29.577 29.700 -0.141 0.000 0.748 79 E HN 0.572 nan 8.360 nan 0.000 0.449 80 H N -0.083 118.820 119.070 -0.278 0.000 2.321 80 H HA -0.105 4.442 4.556 -0.015 0.000 0.300 80 H C 2.396 177.415 175.328 -0.515 0.000 1.087 80 H CA 1.332 57.097 56.048 -0.472 0.000 1.319 80 H CB 0.091 29.658 29.762 -0.325 0.000 1.379 80 H HN 0.281 nan 8.280 nan 0.000 0.501 81 Q N -0.120 119.544 119.800 -0.226 0.000 2.170 81 Q HA -0.104 4.227 4.340 -0.015 0.000 0.203 81 Q C 2.185 178.150 176.000 -0.059 0.000 0.976 81 Q CA 1.549 57.230 55.803 -0.203 0.000 0.858 81 Q CB 0.079 28.660 28.738 -0.261 0.000 0.907 81 Q HN 0.403 nan 8.270 nan 0.000 0.433 82 T N 1.091 115.598 114.554 -0.079 0.000 2.777 82 T HA -0.125 4.216 4.350 -0.015 0.000 0.266 82 T C 1.101 175.794 174.700 -0.012 0.000 1.040 82 T CA 1.368 63.449 62.100 -0.032 0.000 1.141 82 T CB -0.191 68.652 68.868 -0.042 0.000 0.868 82 T HN 0.240 nan 8.240 nan 0.000 0.444 83 D N 0.639 120.985 120.400 -0.091 0.000 2.097 83 D HA 0.001 4.632 4.640 -0.015 0.000 0.197 83 D C 1.862 178.232 176.300 0.117 0.000 0.984 83 D CA 0.955 54.926 54.000 -0.049 0.000 0.826 83 D CB -0.490 40.160 40.800 -0.251 0.000 0.973 83 D HN 0.428 nan 8.370 nan 0.000 0.460 84 F N 1.341 121.347 119.950 0.094 0.000 2.171 84 F HA -0.141 4.378 4.527 -0.015 0.000 0.300 84 F C 2.526 178.427 175.800 0.169 0.000 1.090 84 F CA 0.619 58.702 58.000 0.139 0.000 1.293 84 F CB -0.087 39.006 39.000 0.155 0.000 1.013 84 F HN -0.063 nan 8.300 nan 0.000 0.486 85 A N 0.345 123.338 122.820 0.289 0.000 1.969 85 A HA -0.056 4.255 4.320 -0.015 0.000 0.218 85 A C 2.438 180.112 177.584 0.149 0.000 1.169 85 A CA 1.546 53.695 52.037 0.187 0.000 0.635 85 A CB -1.473 17.599 19.000 0.121 0.000 0.810 85 A HN 0.392 nan 8.150 nan 0.000 0.445 86 G N -1.885 106.996 108.800 0.135 0.000 2.470 86 G HA2 -0.089 3.862 3.960 -0.015 0.000 0.220 86 G HA3 -0.089 3.862 3.960 -0.015 0.000 0.220 86 G C 0.979 175.841 174.900 -0.064 0.000 1.121 86 G CA 0.778 45.889 45.100 0.020 0.000 0.766 86 G HN 0.463 nan 8.290 nan 0.000 0.553 87 F N 0.201 120.232 119.950 0.136 0.000 2.664 87 F HA 0.252 4.770 4.527 -0.014 0.000 0.303 87 F C 0.768 176.642 175.800 0.122 0.000 1.092 87 F CA -0.532 57.556 58.000 0.146 0.000 1.305 87 F CB -0.259 38.839 39.000 0.164 0.000 1.054 87 F HN 0.093 nan 8.300 nan 0.000 0.565 88 N N 0.940 119.772 118.700 0.220 0.000 2.740 88 N HA -0.178 4.553 4.740 -0.015 0.000 0.248 88 N C -0.967 174.613 175.510 0.116 0.000 1.062 88 N CA -0.050 53.087 53.050 0.146 0.000 0.704 88 N CB -1.015 37.544 38.487 0.120 0.000 0.968 88 N HN -0.009 nan 8.380 nan 0.000 0.547 89 I N 1.142 121.759 120.570 0.078 0.000 2.363 89 I HA 0.030 4.191 4.170 -0.015 0.000 0.292 89 I C 1.209 177.157 176.117 -0.282 0.000 1.075 89 I CA 0.035 61.258 61.300 -0.129 0.000 1.333 89 I CB 0.480 38.261 38.000 -0.364 0.000 1.415 89 I HN 0.248 nan 8.210 nan 0.000 0.502 90 S N 6.294 121.970 115.700 -0.039 0.000 3.456 90 S HA 0.173 4.635 4.470 -0.015 0.000 0.229 90 S C 0.023 174.714 174.600 0.153 0.000 1.416 90 S CA -0.597 57.649 58.200 0.076 0.000 1.197 90 S CB -1.192 62.101 63.200 0.155 0.000 1.201 90 S HN 0.348 nan 8.310 nan 0.000 0.479 91 Y N 1.091 121.416 120.300 0.042 0.000 2.578 91 Y HA 0.094 4.635 4.550 -0.014 0.000 0.339 91 Y C 1.438 177.395 175.900 0.095 0.000 1.231 91 Y CA -0.372 57.654 58.100 -0.125 0.000 1.461 91 Y CB 0.371 38.731 38.460 -0.167 0.000 1.323 91 Y HN 0.321 nan 8.280 nan 0.000 0.590 92 D N 0.590 121.177 120.400 0.311 0.000 2.305 92 D HA -0.019 4.612 4.640 -0.015 0.000 0.206 92 D C -0.127 176.296 176.300 0.204 0.000 0.974 92 D CA 0.955 55.104 54.000 0.249 0.000 0.871 92 D CB 0.230 41.189 40.800 0.264 0.000 0.947 92 D HN 0.504 nan 8.370 nan 0.000 0.516 93 N N -0.774 118.050 118.700 0.206 0.000 2.516 93 N HA 0.094 4.825 4.740 -0.015 0.000 0.268 93 N C -2.197 173.367 175.510 0.089 0.000 1.096 93 N CA -0.495 52.640 53.050 0.141 0.000 0.954 93 N CB 1.275 39.816 38.487 0.091 0.000 1.676 93 N HN -0.161 nan 8.380 nan 0.000 0.490 94 Y N 2.785 123.063 120.300 -0.037 0.000 2.363 94 Y HA 0.408 4.951 4.550 -0.012 0.000 0.325 94 Y C -0.466 175.455 175.900 0.036 0.000 0.984 94 Y CA -0.407 57.609 58.100 -0.141 0.000 1.248 94 Y CB 0.340 38.644 38.460 -0.260 0.000 1.116 94 Y HN 0.759 nan 8.280 nan 0.000 0.470 95 H N 1.750 120.710 119.070 -0.182 0.000 3.547 95 H HA 0.710 5.256 4.556 -0.017 0.000 0.202 95 H C -0.913 174.354 175.328 -0.102 0.000 1.614 95 H CA -0.406 55.599 56.048 -0.072 0.000 1.663 95 H CB 1.730 31.453 29.762 -0.065 0.000 1.038 95 H HN 0.434 nan 8.280 nan 0.000 0.903 96 S N -1.448 114.028 115.700 -0.373 0.000 2.546 96 S HA 0.247 4.709 4.470 -0.015 0.000 0.274 96 S C 0.562 174.990 174.600 -0.286 0.000 1.121 96 S CA -0.021 57.997 58.200 -0.303 0.000 0.887 96 S CB 0.792 63.832 63.200 -0.267 0.000 1.094 96 S HN 0.785 nan 8.310 nan 0.000 0.474 97 T N 0.517 114.910 114.554 -0.268 0.000 3.035 97 T HA -0.015 4.326 4.350 -0.015 0.000 0.268 97 T C 0.701 175.199 174.700 -0.337 0.000 1.109 97 T CA 1.135 63.056 62.100 -0.297 0.000 1.119 97 T CB -0.514 68.095 68.868 -0.432 0.000 0.900 97 T HN 0.668 nan 8.240 nan 0.000 0.503 98 H N 2.183 120.989 119.070 -0.440 0.000 2.821 98 H HA 0.563 5.110 4.556 -0.015 0.000 0.262 98 H C -0.307 174.996 175.328 -0.041 0.000 1.402 98 H CA -0.565 55.344 56.048 -0.231 0.000 1.293 98 H CB -0.306 29.363 29.762 -0.154 0.000 1.533 98 H HN 0.432 nan 8.280 nan 0.000 0.528 99 S N 1.950 117.613 115.700 -0.061 0.000 2.596 99 S HA 0.234 4.695 4.470 -0.015 0.000 0.270 99 S C 0.544 175.124 174.600 -0.032 0.000 1.155 99 S CA -0.992 57.141 58.200 -0.112 0.000 0.827 99 S CB 1.706 64.799 63.200 -0.178 0.000 1.130 99 S HN 0.349 nan 8.310 nan 0.000 0.467 100 E N 0.935 121.106 120.200 -0.049 0.000 2.106 100 E HA -0.075 4.266 4.350 -0.015 0.000 0.192 100 E C 1.473 178.008 176.600 -0.108 0.000 0.984 100 E CA 1.411 57.755 56.400 -0.093 0.000 0.806 100 E CB -0.280 29.381 29.700 -0.064 0.000 0.750 100 E HN 0.750 nan 8.360 nan 0.000 0.458 101 E N 0.641 120.820 120.200 -0.035 0.000 2.051 101 E HA -0.163 4.178 4.350 -0.015 0.000 0.192 101 E C 1.857 178.400 176.600 -0.095 0.000 0.991 101 E CA 1.224 57.580 56.400 -0.073 0.000 0.799 101 E CB -0.255 29.427 29.700 -0.030 0.000 0.748 101 E HN 0.088 nan 8.360 nan 0.000 0.449 102 N N 0.374 119.061 118.700 -0.022 0.000 2.270 102 N HA -0.121 4.610 4.740 -0.015 0.000 0.181 102 N C 1.605 176.989 175.510 -0.211 0.000 1.016 102 N CA 0.914 53.971 53.050 0.011 0.000 0.870 102 N CB 0.050 38.656 38.487 0.199 0.000 0.979 102 N HN 0.045 nan 8.380 nan 0.000 0.431 103 R N 0.333 120.487 120.500 -0.576 0.000 2.073 103 R HA -0.081 4.250 4.340 -0.015 0.000 0.234 103 R C 1.927 177.899 176.300 -0.547 0.000 1.134 103 R CA 1.561 56.921 56.100 -1.233 0.000 0.952 103 R CB -0.124 29.573 30.300 -1.006 0.000 0.850 103 R HN 0.395 nan 8.270 nan 0.000 0.433 104 Q N 0.124 119.732 119.800 -0.321 0.000 2.119 104 Q HA -0.132 4.199 4.340 -0.015 0.000 0.201 104 Q C 2.276 178.193 176.000 -0.138 0.000 0.972 104 Q CA 1.371 57.059 55.803 -0.190 0.000 0.847 104 Q CB -0.007 28.641 28.738 -0.151 0.000 0.903 104 Q HN 0.405 nan 8.270 nan 0.000 0.433 105 L N -0.035 121.099 121.223 -0.149 0.000 2.109 105 L HA -0.124 4.208 4.340 -0.015 0.000 0.207 105 L C 2.400 179.214 176.870 -0.093 0.000 1.086 105 L CA 0.663 55.441 54.840 -0.102 0.000 0.760 105 L CB -0.186 41.791 42.059 -0.137 0.000 0.910 105 L HN 0.118 nan 8.230 nan 0.000 0.437 106 S N -0.389 115.225 115.700 -0.143 0.000 2.368 106 S HA -0.162 4.299 4.470 -0.015 0.000 0.224 106 S C 1.810 176.283 174.600 -0.211 0.000 1.029 106 S CA 1.108 59.185 58.200 -0.205 0.000 0.988 106 S CB -0.115 62.980 63.200 -0.174 0.000 0.838 106 S HN 0.432 nan 8.310 nan 0.000 0.462 107 E N 0.637 120.786 120.200 -0.085 0.000 2.110 107 E HA -0.134 4.207 4.350 -0.015 0.000 0.193 107 E C 2.082 178.750 176.600 0.113 0.000 0.988 107 E CA 0.827 57.280 56.400 0.089 0.000 0.804 107 E CB -0.225 29.504 29.700 0.048 0.000 0.745 107 E HN 0.268 nan 8.360 nan 0.000 0.458 108 L N 1.142 122.398 121.223 0.055 0.000 1.994 108 L HA -0.155 4.176 4.340 -0.015 0.000 0.208 108 L C 2.100 179.047 176.870 0.128 0.000 1.071 108 L CA 1.552 56.449 54.840 0.094 0.000 0.745 108 L CB -0.254 41.871 42.059 0.109 0.000 0.892 108 L HN 0.082 nan 8.230 nan 0.000 0.431 109 I N -1.533 119.109 120.570 0.119 0.000 2.226 109 I HA -0.334 3.827 4.170 -0.015 0.000 0.245 109 I C 2.415 178.595 176.117 0.104 0.000 1.100 109 I CA 1.664 63.043 61.300 0.131 0.000 1.374 109 I CB -0.461 37.577 38.000 0.063 0.000 1.057 109 I HN 0.391 nan 8.210 nan 0.000 0.413 110 Y N 1.507 121.778 120.300 -0.050 0.000 2.181 110 Y HA -0.282 4.322 4.550 0.090 0.000 0.288 110 Y C 2.740 178.702 175.900 0.103 0.000 1.146 110 Y CA 1.819 59.923 58.100 0.007 0.000 1.164 110 Y CB -0.380 38.084 38.460 0.007 0.000 0.982 110 Y HN 0.038 nan 8.280 nan 0.000 0.515 111 S N 0.404 116.133 115.700 0.048 0.000 2.359 111 S HA -0.201 4.260 4.470 -0.015 0.000 0.224 111 S C 1.971 176.546 174.600 -0.041 0.000 1.035 111 S CA 1.638 59.821 58.200 -0.029 0.000 1.018 111 S CB -0.288 62.955 63.200 0.072 0.000 0.876 111 S HN 0.483 nan 8.310 nan 0.000 0.448 112 R N 0.601 121.121 120.500 0.034 0.000 2.075 112 R HA 0.057 4.388 4.340 -0.015 0.000 0.232 112 R C 2.277 178.649 176.300 0.120 0.000 1.126 112 R CA 0.996 57.139 56.100 0.071 0.000 0.963 112 R CB -0.500 29.863 30.300 0.105 0.000 0.858 112 R HN 0.353 nan 8.270 nan 0.000 0.435 113 L N 0.773 122.085 121.223 0.148 0.000 2.046 113 L HA -0.187 4.144 4.340 -0.015 0.000 0.208 113 L C 2.646 179.632 176.870 0.193 0.000 1.077 113 L CA 1.391 56.430 54.840 0.332 0.000 0.747 113 L CB -0.393 41.861 42.059 0.326 0.000 0.896 113 L HN 0.175 nan 8.230 nan 0.000 0.432 114 K N -0.067 120.290 120.400 -0.071 0.000 2.057 114 K HA -0.211 4.100 4.320 -0.015 0.000 0.206 114 K C 2.199 178.762 176.600 -0.061 0.000 1.050 114 K CA 1.116 57.331 56.287 -0.120 0.000 0.935 114 K CB 0.028 32.317 32.500 -0.352 0.000 0.715 114 K HN 0.088 nan 8.250 nan 0.000 0.439 115 E N 1.112 121.281 120.200 -0.052 0.000 2.110 115 E HA -0.160 4.181 4.350 -0.015 0.000 0.193 115 E C 1.076 177.631 176.600 -0.075 0.000 0.988 115 E CA 0.994 57.369 56.400 -0.042 0.000 0.804 115 E CB -0.075 29.615 29.700 -0.018 0.000 0.745 115 E HN 0.299 nan 8.360 nan 0.000 0.458 116 N N -0.238 118.411 118.700 -0.084 0.000 2.461 116 N HA -0.001 4.730 4.740 -0.015 0.000 0.188 116 N C 0.773 175.916 175.510 -0.612 0.000 1.134 116 N CA 0.923 53.817 53.050 -0.260 0.000 0.878 116 N CB 0.529 38.953 38.487 -0.105 0.000 0.972 116 N HN 0.288 nan 8.380 nan 0.000 0.456 117 G N 0.304 108.891 108.800 -0.355 0.000 2.147 117 G HA2 -0.280 3.671 3.960 -0.015 0.000 0.244 117 G HA3 -0.280 3.671 3.960 -0.015 0.000 0.244 117 G C 0.359 175.102 174.900 -0.260 0.000 1.005 117 G CA -0.158 44.757 45.100 -0.308 0.000 0.713 117 G HN 0.444 nan 8.290 nan 0.000 0.515 118 F N -0.169 119.883 119.950 0.170 0.000 2.693 118 F HA 0.447 4.950 4.527 -0.040 0.000 0.303 118 F C 0.834 176.820 175.800 0.310 0.000 1.097 118 F CA -0.513 57.638 58.000 0.252 0.000 1.330 118 F CB 0.519 39.798 39.000 0.464 0.000 1.067 118 F HN 0.036 nan 8.300 nan 0.000 0.565 119 I N 1.787 122.580 120.570 0.372 0.000 2.406 119 I HA 0.325 4.487 4.170 -0.015 0.000 0.290 119 I C -0.364 175.946 176.117 0.323 0.000 0.999 119 I CA -0.811 60.728 61.300 0.398 0.000 1.124 119 I CB 1.431 39.628 38.000 0.329 0.000 1.289 119 I HN -0.100 nan 8.210 nan 0.000 0.441 120 K N 5.157 125.774 120.400 0.363 0.000 2.267 120 K HA 0.526 4.837 4.320 -0.015 0.000 0.246 120 K C -0.661 176.100 176.600 0.268 0.000 0.954 120 K CA -0.763 55.675 56.287 0.251 0.000 0.824 120 K CB 2.055 34.657 32.500 0.169 0.000 1.167 120 K HN 0.483 nan 8.250 nan 0.000 0.431 121 N N 1.176 119.940 118.700 0.106 0.000 2.372 121 N HA 0.428 5.160 4.740 -0.015 0.000 0.291 121 N C -0.847 174.664 175.510 0.001 0.000 1.024 121 N CA -0.680 52.355 53.050 -0.026 0.000 0.873 121 N CB 2.120 40.515 38.487 -0.154 0.000 1.206 121 N HN 0.243 nan 8.380 nan 0.000 0.486 122 R N 1.108 121.648 120.500 0.067 0.000 2.604 122 R HA 0.293 4.624 4.340 -0.015 0.000 0.270 122 R C -1.479 174.878 176.300 0.096 0.000 1.052 122 R CA -0.448 55.665 56.100 0.022 0.000 0.902 122 R CB 1.929 32.133 30.300 -0.159 0.000 1.233 122 R HN 0.445 nan 8.270 nan 0.000 0.455 123 T N 4.854 119.424 114.554 0.027 0.000 2.845 123 T HA 0.456 4.797 4.350 -0.015 0.000 0.288 123 T C 0.266 174.983 174.700 0.028 0.000 0.980 123 T CA -0.415 61.706 62.100 0.035 0.000 1.071 123 T CB 0.436 69.307 68.868 0.006 0.000 0.941 123 T HN 0.475 nan 8.240 nan 0.000 0.487 124 I N -0.789 119.789 120.570 0.013 0.000 3.002 124 I HA 0.846 5.007 4.170 -0.015 0.000 0.310 124 I C -0.345 175.743 176.117 -0.049 0.000 1.087 124 I CA -0.986 60.289 61.300 -0.041 0.000 1.017 124 I CB 2.358 40.276 38.000 -0.137 0.000 1.226 124 I HN 0.466 nan 8.210 nan 0.000 0.443 125 S N 2.089 117.772 115.700 -0.029 0.000 2.454 125 S HA 0.495 4.956 4.470 -0.015 0.000 0.306 125 S C -0.872 173.746 174.600 0.029 0.000 1.100 125 S CA -0.361 57.852 58.200 0.022 0.000 1.087 125 S CB 0.985 64.208 63.200 0.038 0.000 1.019 125 S HN 0.789 nan 8.310 nan 0.000 0.480 126 Q N 3.876 123.748 119.800 0.118 0.000 2.418 126 Q HA 0.455 4.786 4.340 -0.015 0.000 0.282 126 Q C -1.430 174.787 176.000 0.361 0.000 1.044 126 Q CA -0.811 55.099 55.803 0.178 0.000 0.813 126 Q CB 1.308 30.082 28.738 0.059 0.000 1.428 126 Q HN 0.715 nan 8.270 nan 0.000 0.402 127 L N 3.072 124.468 121.223 0.290 0.000 2.499 127 L HA 0.143 4.474 4.340 -0.015 0.000 0.273 127 L C -0.721 176.368 176.870 0.365 0.000 1.195 127 L CA 0.351 55.352 54.840 0.268 0.000 0.882 127 L CB 0.055 42.224 42.059 0.184 0.000 1.133 127 L HN 0.577 nan 8.230 nan 0.000 0.483 128 Y N 2.881 123.216 120.300 0.057 0.000 2.442 128 Y HA 0.261 4.802 4.550 -0.015 0.000 0.344 128 Y C -0.557 175.275 175.900 -0.113 0.000 0.976 128 Y CA -1.205 56.800 58.100 -0.157 0.000 1.040 128 Y CB 1.623 39.820 38.460 -0.439 0.000 1.228 128 Y HN 0.500 nan 8.280 nan 0.000 0.451 129 D N 8.149 128.195 120.400 -0.591 0.000 2.380 129 D HA 0.242 4.873 4.640 -0.015 0.000 0.230 129 D C -1.937 173.911 176.300 -0.753 0.000 1.154 129 D CA -2.509 51.214 54.000 -0.461 0.000 0.859 129 D CB 1.769 42.385 40.800 -0.307 0.000 1.045 129 D HN 0.403 nan 8.370 nan 0.000 0.495 130 P HA -0.096 nan 4.420 nan 0.000 0.225 130 P C 1.014 178.220 177.300 -0.156 0.000 1.156 130 P CA 0.670 63.648 63.100 -0.202 0.000 0.787 130 P CB 0.693 32.408 31.700 0.025 0.000 0.802 131 E N 0.806 120.912 120.200 -0.157 0.000 2.021 131 E HA -0.166 4.175 4.350 -0.015 0.000 0.189 131 E C 2.167 178.693 176.600 -0.124 0.000 0.980 131 E CA 0.858 57.195 56.400 -0.104 0.000 0.803 131 E CB -0.126 29.527 29.700 -0.078 0.000 0.766 131 E HN -0.132 nan 8.360 nan 0.000 0.449 132 K N 0.142 120.444 120.400 -0.164 0.000 2.097 132 K HA -0.047 4.265 4.320 -0.015 0.000 0.205 132 K C 0.662 177.152 176.600 -0.185 0.000 1.050 132 K CA 1.399 57.594 56.287 -0.154 0.000 0.938 132 K CB -0.215 32.190 32.500 -0.159 0.000 0.718 132 K HN 0.318 nan 8.250 nan 0.000 0.442 133 G N 1.034 109.640 108.800 -0.322 0.000 2.414 133 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.256 133 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.256 133 G C -0.267 174.446 174.900 -0.313 0.000 1.128 133 G CA 0.396 45.307 45.100 -0.314 0.000 0.944 133 G HN 0.497 nan 8.290 nan 0.000 0.500 134 M N -1.972 117.270 119.600 -0.597 0.000 2.471 134 M HA 0.799 5.270 4.480 -0.015 0.000 0.284 134 M C -1.078 175.048 176.300 -0.291 0.000 1.203 134 M CA -1.216 53.925 55.300 -0.264 0.000 0.915 134 M CB 1.214 33.742 32.600 -0.121 0.000 1.734 134 M HN -0.058 nan 8.290 nan 0.000 0.485 135 F N 2.086 122.137 119.950 0.168 0.000 2.459 135 F HA 0.513 5.033 4.527 -0.013 0.000 0.346 135 F C -0.165 175.691 175.800 0.094 0.000 1.128 135 F CA 0.027 58.158 58.000 0.217 0.000 1.268 135 F CB 0.846 39.985 39.000 0.232 0.000 1.161 135 F HN 0.419 nan 8.300 nan 0.000 0.583 136 L N 4.918 126.322 121.223 0.303 0.000 2.287 136 L HA 0.426 4.757 4.340 -0.015 0.000 0.287 136 L C -2.342 174.698 176.870 0.282 0.000 1.022 136 L CA -2.056 52.921 54.840 0.229 0.000 0.814 136 L CB 1.388 43.561 42.059 0.191 0.000 1.217 136 L HN 0.354 nan 8.230 nan 0.000 0.420 137 P HA 0.084 nan 4.420 nan 0.000 0.272 137 P C -0.019 177.472 177.300 0.318 0.000 1.230 137 P CA -0.366 62.937 63.100 0.338 0.000 0.788 137 P CB 0.751 32.727 31.700 0.461 0.000 0.949 138 D N 1.266 121.796 120.400 0.215 0.000 2.157 138 D HA -0.222 4.409 4.640 -0.015 0.000 0.191 138 D C 1.671 178.050 176.300 0.132 0.000 1.004 138 D CA 1.565 55.660 54.000 0.158 0.000 0.854 138 D CB -0.365 40.503 40.800 0.114 0.000 0.936 138 D HN 0.527 nan 8.370 nan 0.000 0.446 139 R N -0.162 120.384 120.500 0.076 0.000 2.339 139 R HA -0.017 4.314 4.340 -0.015 0.000 0.199 139 R C 0.883 177.066 176.300 -0.194 0.000 1.018 139 R CA 0.523 56.584 56.100 -0.065 0.000 1.036 139 R CB -0.486 29.697 30.300 -0.194 0.000 0.899 139 R HN 0.123 nan 8.270 nan 0.000 0.473 140 F N 0.787 120.823 119.950 0.142 0.000 2.639 140 F HA 0.291 4.809 4.527 -0.015 0.000 0.300 140 F C -0.138 175.704 175.800 0.071 0.000 1.109 140 F CA -0.412 57.661 58.000 0.122 0.000 1.335 140 F CB 1.128 40.189 39.000 0.101 0.000 1.014 140 F HN -0.223 nan 8.300 nan 0.000 0.537 141 V N 1.480 121.480 119.914 0.143 0.000 2.487 141 V HA 0.403 4.514 4.120 -0.015 0.000 0.298 141 V C -0.300 175.755 176.094 -0.066 0.000 1.028 141 V CA -1.034 61.302 62.300 0.060 0.000 0.860 141 V CB 1.922 33.800 31.823 0.092 0.000 0.991 141 V HN 0.182 nan 8.190 nan 0.000 0.427 142 K N 3.023 123.316 120.400 -0.178 0.000 2.400 142 K HA 1.004 5.315 4.320 -0.015 0.000 0.246 142 K C -0.170 176.318 176.600 -0.186 0.000 0.995 142 K CA -0.618 55.454 56.287 -0.357 0.000 0.840 142 K CB 2.912 34.921 32.500 -0.819 0.000 1.293 142 K HN 0.924 nan 8.250 nan 0.000 0.445 143 G N 0.066 108.775 108.800 -0.153 0.000 2.335 143 G HA2 0.238 4.190 3.960 -0.015 0.000 0.291 143 G HA3 0.238 4.190 3.960 -0.015 0.000 0.291 143 G C -1.550 173.318 174.900 -0.053 0.000 1.261 143 G CA -0.793 44.256 45.100 -0.084 0.000 0.871 143 G HN 0.489 nan 8.290 nan 0.000 0.491 144 T N 0.272 114.795 114.554 -0.052 0.000 2.799 144 T HA 0.412 4.753 4.350 -0.015 0.000 0.286 144 T C 0.417 175.068 174.700 -0.083 0.000 0.973 144 T CA -0.020 62.053 62.100 -0.045 0.000 1.035 144 T CB 0.954 69.796 68.868 -0.043 0.000 0.932 144 T HN 0.925 nan 8.240 nan 0.000 0.469 145 C N 7.972 127.242 119.300 -0.049 0.000 2.590 145 C HA 0.123 4.574 4.460 -0.015 0.000 0.411 145 C C -0.334 174.545 174.990 -0.185 0.000 1.420 145 C CA -1.551 57.401 59.018 -0.109 0.000 1.643 145 C CB -0.010 27.757 27.740 0.045 0.000 2.528 145 C HN 0.676 nan 8.230 nan 0.000 0.606 146 P HA -0.099 nan 4.420 nan 0.000 0.222 146 P C 0.910 178.135 177.300 -0.126 0.000 1.147 146 P CA 1.524 64.480 63.100 -0.241 0.000 0.790 146 P CB 0.120 31.620 31.700 -0.333 0.000 0.780 147 K N 0.224 120.571 120.400 -0.087 0.000 2.056 147 K HA 0.011 4.322 4.320 -0.015 0.000 0.205 147 K C 2.376 178.975 176.600 -0.000 0.000 1.035 147 K CA 1.522 57.801 56.287 -0.013 0.000 0.955 147 K CB -1.399 31.127 32.500 0.043 0.000 0.769 147 K HN 0.295 nan 8.250 nan 0.000 0.447 148 C N 0.923 120.232 119.300 0.015 0.000 2.696 148 C HA 0.331 4.783 4.460 -0.015 0.000 0.264 148 C C 0.385 175.379 174.990 0.006 0.000 1.288 148 C CA -0.361 58.667 59.018 0.017 0.000 1.717 148 C CB -0.238 27.522 27.740 0.033 0.000 1.893 148 C HN 0.401 nan 8.230 nan 0.000 0.577 149 K N 0.701 121.096 120.400 -0.008 0.000 3.339 149 K HA -0.136 4.175 4.320 -0.015 0.000 0.299 149 K C 0.007 176.606 176.600 -0.001 0.000 1.270 149 K CA 1.048 57.326 56.287 -0.014 0.000 0.875 149 K CB -2.573 29.919 32.500 -0.013 0.000 1.298 149 K HN 0.660 nan 8.250 nan 0.000 0.485 150 S N 2.205 117.914 115.700 0.015 0.000 2.549 150 S HA 0.265 4.726 4.470 -0.015 0.000 0.279 150 S C -1.568 173.046 174.600 0.023 0.000 1.321 150 S CA -0.768 57.447 58.200 0.025 0.000 1.054 150 S CB 1.113 64.339 63.200 0.042 0.000 0.899 150 S HN 0.126 nan 8.310 nan 0.000 0.497 151 P HA 0.215 nan 4.420 nan 0.000 0.278 151 P C -0.842 176.473 177.300 0.025 0.000 1.266 151 P CA -0.225 62.882 63.100 0.011 0.000 0.807 151 P CB 0.344 32.049 31.700 0.007 0.000 1.094 152 D N -1.536 118.862 120.400 -0.003 0.000 2.689 152 D HA -0.125 4.506 4.640 -0.015 0.000 0.237 152 D C -0.160 176.173 176.300 0.055 0.000 1.148 152 D CA 1.058 55.052 54.000 -0.010 0.000 0.656 152 D CB -0.869 39.966 40.800 0.058 0.000 1.050 152 D HN 0.402 nan 8.370 nan 0.000 0.426 153 Q N -0.328 119.491 119.800 0.032 0.000 2.230 153 Q HA 0.431 4.762 4.340 -0.015 0.000 0.253 153 Q C -0.072 175.973 176.000 0.075 0.000 0.919 153 Q CA -0.315 55.577 55.803 0.147 0.000 0.908 153 Q CB 0.904 29.742 28.738 0.167 0.000 1.245 153 Q HN 0.209 nan 8.270 nan 0.000 0.437 154 Y N -0.317 120.004 120.300 0.037 0.000 2.387 154 Y HA 0.504 5.044 4.550 -0.015 0.000 0.336 154 Y C 1.248 177.156 175.900 0.013 0.000 1.067 154 Y CA 0.470 58.578 58.100 0.013 0.000 1.114 154 Y CB 1.436 39.872 38.460 -0.039 0.000 1.208 154 Y HN 0.882 nan 8.280 nan 0.000 0.458 155 G N 2.399 111.289 108.800 0.149 0.000 2.566 155 G HA2 -0.362 3.589 3.960 -0.015 0.000 0.280 155 G HA3 -0.362 3.589 3.960 -0.015 0.000 0.280 155 G C 0.255 175.197 174.900 0.071 0.000 1.225 155 G CA 0.448 45.607 45.100 0.099 0.000 0.966 155 G HN 0.858 nan 8.290 nan 0.000 0.560 156 D N 0.963 121.343 120.400 -0.033 0.000 2.325 156 D HA 0.302 4.933 4.640 -0.015 0.000 0.234 156 D C 0.584 176.547 176.300 -0.561 0.000 1.122 156 D CA 0.620 54.500 54.000 -0.200 0.000 0.850 156 D CB -0.736 40.002 40.800 -0.103 0.000 0.921 156 D HN 1.007 nan 8.370 nan 0.000 0.513 157 N N -1.701 116.728 118.700 -0.452 0.000 2.405 157 N HA 0.238 4.969 4.740 -0.015 0.000 0.274 157 N C -1.783 173.633 175.510 -0.156 0.000 1.170 157 N CA -1.005 51.775 53.050 -0.450 0.000 0.848 157 N CB 1.508 39.864 38.487 -0.218 0.000 1.629 157 N HN 0.032 nan 8.380 nan 0.000 0.481 158 C N 1.360 120.632 119.300 -0.046 0.000 2.295 158 C HA 0.394 4.845 4.460 -0.015 0.000 0.331 158 C C 1.005 176.030 174.990 0.057 0.000 1.280 158 C CA -0.337 58.752 59.018 0.118 0.000 1.746 158 C CB -0.295 27.581 27.740 0.226 0.000 2.328 158 C HN 0.911 nan 8.230 nan 0.000 0.521 159 E N 2.928 123.164 120.200 0.060 0.000 2.494 159 E HA -0.010 4.332 4.350 -0.015 0.000 0.193 159 E C 1.186 177.807 176.600 0.035 0.000 1.074 159 E CA 0.299 56.719 56.400 0.033 0.000 0.867 159 E CB 0.450 30.165 29.700 0.025 0.000 0.924 159 E HN 0.749 nan 8.360 nan 0.000 0.502 160 V N -0.042 119.902 119.914 0.049 0.000 2.743 160 V HA -0.117 3.994 4.120 -0.015 0.000 0.237 160 V C 2.168 178.286 176.094 0.040 0.000 1.113 160 V CA 1.148 63.473 62.300 0.041 0.000 1.141 160 V CB 0.352 32.202 31.823 0.045 0.000 0.873 160 V HN 0.576 nan 8.190 nan 0.000 0.486 161 C N 0.239 119.571 119.300 0.053 0.000 2.799 161 C HA 0.599 5.050 4.460 -0.015 0.000 0.267 161 C C 1.987 177.005 174.990 0.046 0.000 1.257 161 C CA 0.061 59.108 59.018 0.049 0.000 1.702 161 C CB -0.272 27.503 27.740 0.059 0.000 1.934 161 C HN 0.973 nan 8.230 nan 0.000 0.594 162 G N 0.923 109.749 108.800 0.043 0.000 2.179 162 G HA2 0.044 3.995 3.960 -0.015 0.000 0.260 162 G HA3 0.044 3.995 3.960 -0.015 0.000 0.260 162 G C 0.358 175.269 174.900 0.020 0.000 0.977 162 G CA 0.383 45.496 45.100 0.022 0.000 0.641 162 G HN 1.563 nan 8.290 nan 0.000 0.533 163 A N 0.188 123.047 122.820 0.065 0.000 2.466 163 A HA 0.665 4.976 4.320 -0.015 0.000 0.238 163 A C 0.889 178.438 177.584 -0.058 0.000 1.074 163 A CA 1.407 53.500 52.037 0.092 0.000 0.774 163 A CB 0.250 19.394 19.000 0.240 0.000 1.015 163 A HN 1.813 nan 8.150 nan 0.000 0.498 164 T N -0.577 113.927 114.554 -0.083 0.000 2.863 164 T HA 0.769 5.110 4.350 -0.015 0.000 0.285 164 T C -0.715 173.881 174.700 -0.175 0.000 1.009 164 T CA -0.401 61.519 62.100 -0.300 0.000 0.989 164 T CB 1.158 69.942 68.868 -0.141 0.000 1.004 164 T HN 1.379 nan 8.240 nan 0.000 0.455 165 Y N -1.647 118.668 120.300 0.026 0.000 2.741 165 Y HA 0.732 5.273 4.550 -0.015 0.000 0.339 165 Y C -0.377 175.541 175.900 0.029 0.000 1.226 165 Y CA -1.554 56.561 58.100 0.025 0.000 1.072 165 Y CB 0.569 39.042 38.460 0.022 0.000 1.331 165 Y HN 0.741 nan 8.280 nan 0.000 0.453 166 S N 1.160 117.027 115.700 0.277 0.000 2.565 166 S HA 0.346 4.807 4.470 -0.015 0.000 0.276 166 S C -1.939 172.827 174.600 0.276 0.000 1.326 166 S CA -1.209 57.107 58.200 0.193 0.000 1.045 166 S CB 0.742 64.018 63.200 0.127 0.000 0.918 166 S HN 0.549 nan 8.310 nan 0.000 0.505 167 P HA -0.071 nan 4.420 nan 0.000 0.223 167 P C 1.293 178.671 177.300 0.130 0.000 1.144 167 P CA 1.135 64.357 63.100 0.202 0.000 0.783 167 P CB -0.202 31.587 31.700 0.149 0.000 0.771 168 T N -3.952 110.668 114.554 0.111 0.000 3.113 168 T HA -0.050 4.291 4.350 -0.015 0.000 0.263 168 T C 1.373 176.094 174.700 0.035 0.000 1.143 168 T CA 0.862 63.004 62.100 0.071 0.000 1.090 168 T CB -0.628 68.281 68.868 0.069 0.000 0.922 168 T HN 0.244 nan 8.240 nan 0.000 0.521 169 E N 0.298 120.514 120.200 0.026 0.000 2.474 169 E HA 0.273 4.615 4.350 -0.015 0.000 0.194 169 E C 0.143 176.638 176.600 -0.174 0.000 1.041 169 E CA -0.310 56.050 56.400 -0.068 0.000 0.874 169 E CB 0.112 29.764 29.700 -0.080 0.000 0.914 169 E HN 0.519 nan 8.360 nan 0.000 0.498 170 L N 1.977 123.122 121.223 -0.128 0.000 2.490 170 L HA 0.074 4.405 4.340 -0.015 0.000 0.274 170 L C 0.343 177.154 176.870 -0.099 0.000 1.201 170 L CA 0.103 54.855 54.840 -0.146 0.000 0.869 170 L CB 0.470 42.507 42.059 -0.037 0.000 1.123 170 L HN 0.015 nan 8.230 nan 0.000 0.484 171 I N 3.914 124.420 120.570 -0.108 0.000 2.441 171 I HA 0.042 4.203 4.170 -0.015 0.000 0.287 171 I C 0.353 176.440 176.117 -0.051 0.000 1.049 171 I CA -0.310 60.947 61.300 -0.071 0.000 1.381 171 I CB 0.622 38.579 38.000 -0.071 0.000 1.409 171 I HN 0.662 nan 8.210 nan 0.000 0.523 172 E N 4.052 124.230 120.200 -0.036 0.000 2.210 172 E HA -0.166 4.175 4.350 -0.015 0.000 0.201 172 E C -2.172 174.409 176.600 -0.032 0.000 1.339 172 E CA 0.084 56.467 56.400 -0.029 0.000 0.699 172 E CB -1.375 28.308 29.700 -0.028 0.000 1.126 172 E HN 0.425 nan 8.360 nan 0.000 0.355 173 P HA 0.059 nan 4.420 nan 0.000 0.269 173 P C -0.025 177.259 177.300 -0.027 0.000 1.209 173 P CA 0.400 63.485 63.100 -0.025 0.000 0.776 173 P CB 0.827 32.525 31.700 -0.003 0.000 0.876 174 K N 0.841 121.216 120.400 -0.042 0.000 2.422 174 K HA 0.323 4.634 4.320 -0.015 0.000 0.251 174 K C -0.313 176.269 176.600 -0.030 0.000 0.933 174 K CA -0.844 55.420 56.287 -0.039 0.000 0.798 174 K CB 2.086 34.554 32.500 -0.054 0.000 1.238 174 K HN 0.372 nan 8.250 nan 0.000 0.428 175 S N 1.085 116.778 115.700 -0.012 0.000 2.510 175 S HA 0.089 4.550 4.470 -0.015 0.000 0.279 175 S C 1.281 175.903 174.600 0.036 0.000 1.284 175 S CA -0.527 57.682 58.200 0.016 0.000 1.059 175 S CB 0.412 63.605 63.200 -0.011 0.000 0.901 175 S HN 0.332 nan 8.310 nan 0.000 0.491 176 V N 5.886 125.860 119.914 0.101 0.000 2.626 176 V HA -0.105 4.006 4.120 -0.015 0.000 0.252 176 V C 2.131 178.323 176.094 0.163 0.000 1.067 176 V CA 1.639 64.029 62.300 0.151 0.000 1.081 176 V CB -0.477 31.514 31.823 0.280 0.000 0.686 176 V HN 0.839 nan 8.190 nan 0.000 0.468 177 V N 0.533 120.528 119.914 0.136 0.000 2.346 177 V HA -0.113 3.998 4.120 -0.015 0.000 0.244 177 V C 2.259 178.366 176.094 0.022 0.000 1.037 177 V CA 2.186 64.527 62.300 0.068 0.000 1.029 177 V CB -0.239 31.579 31.823 -0.007 0.000 0.663 177 V HN 0.732 nan 8.190 nan 0.000 0.454 178 S N -1.596 114.103 115.700 -0.000 0.000 2.559 178 S HA 0.389 4.850 4.470 -0.015 0.000 0.226 178 S C 1.570 176.164 174.600 -0.011 0.000 1.030 178 S CA 0.864 59.054 58.200 -0.016 0.000 0.956 178 S CB 1.205 64.379 63.200 -0.043 0.000 0.900 178 S HN 1.153 nan 8.310 nan 0.000 0.510 179 G N 1.330 110.126 108.800 -0.007 0.000 2.176 179 G HA2 -0.119 3.832 3.960 -0.015 0.000 0.253 179 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.253 179 G C 0.380 175.268 174.900 -0.020 0.000 0.979 179 G CA 0.040 45.134 45.100 -0.011 0.000 0.641 179 G HN 1.314 nan 8.290 nan 0.000 0.530 180 A N 0.004 122.807 122.820 -0.028 0.000 2.366 180 A HA 0.671 4.982 4.320 -0.015 0.000 0.249 180 A C 0.777 178.344 177.584 -0.028 0.000 1.084 180 A CA 1.005 53.023 52.037 -0.032 0.000 0.794 180 A CB 0.322 19.293 19.000 -0.048 0.000 1.034 180 A HN 0.774 nan 8.150 nan 0.000 0.491 181 T N 4.168 118.710 114.554 -0.020 0.000 2.752 181 T HA 0.424 4.765 4.350 -0.015 0.000 0.295 181 T C -2.174 172.523 174.700 -0.005 0.000 0.923 181 T CA -0.401 61.692 62.100 -0.011 0.000 1.112 181 T CB 0.362 69.228 68.868 -0.005 0.000 0.884 181 T HN 0.572 nan 8.240 nan 0.000 0.525 182 P HA 0.429 nan 4.420 nan 0.000 0.277 182 P C -0.783 176.549 177.300 0.054 0.000 1.240 182 P CA -0.497 62.617 63.100 0.022 0.000 0.798 182 P CB 1.067 32.788 31.700 0.036 0.000 0.979 183 V N -1.100 118.870 119.914 0.093 0.000 3.040 183 V HA 0.535 4.646 4.120 -0.015 0.000 0.312 183 V C -0.020 176.155 176.094 0.136 0.000 1.115 183 V CA -1.298 61.061 62.300 0.098 0.000 0.998 183 V CB 1.938 33.813 31.823 0.086 0.000 1.042 183 V HN 0.257 nan 8.190 nan 0.000 0.433 184 M N 3.116 122.783 119.600 0.111 0.000 2.219 184 M HA 0.521 4.992 4.480 -0.015 0.000 0.353 184 M C -0.121 176.253 176.300 0.123 0.000 1.304 184 M CA 0.560 55.939 55.300 0.131 0.000 1.115 184 M CB 0.155 32.811 32.600 0.093 0.000 1.664 184 M HN 0.947 nan 8.290 nan 0.000 0.459 185 R N 1.324 121.939 120.500 0.191 0.000 2.673 185 R HA 0.379 4.710 4.340 -0.015 0.000 0.281 185 R C -1.396 175.046 176.300 0.236 0.000 0.991 185 R CA -0.679 55.504 56.100 0.138 0.000 0.896 185 R CB 1.775 32.019 30.300 -0.094 0.000 1.201 185 R HN 0.555 nan 8.270 nan 0.000 0.457 186 D N 0.783 121.259 120.400 0.127 0.000 2.313 186 D HA 0.290 4.921 4.640 -0.015 0.000 0.247 186 D C -0.814 175.555 176.300 0.115 0.000 1.094 186 D CA 0.463 54.517 54.000 0.089 0.000 0.925 186 D CB 1.768 42.594 40.800 0.043 0.000 1.188 186 D HN 0.361 nan 8.370 nan 0.000 0.430 187 S N 0.364 116.084 115.700 0.035 0.000 2.543 187 S HA 0.160 4.621 4.470 -0.015 0.000 0.273 187 S C -1.223 173.420 174.600 0.072 0.000 1.152 187 S CA -0.872 57.339 58.200 0.019 0.000 0.910 187 S CB 1.166 64.251 63.200 -0.192 0.000 1.105 187 S HN 0.407 nan 8.310 nan 0.000 0.465 188 E N 3.568 123.769 120.200 0.002 0.000 2.290 188 E HA 0.247 4.588 4.350 -0.015 0.000 0.277 188 E C -0.820 175.708 176.600 -0.119 0.000 1.035 188 E CA -0.169 56.202 56.400 -0.049 0.000 0.873 188 E CB 0.441 30.058 29.700 -0.138 0.000 1.029 188 E HN 0.676 nan 8.360 nan 0.000 0.419 189 H N 3.381 122.348 119.070 -0.172 0.000 2.679 189 H HA 0.283 4.830 4.556 -0.014 0.000 0.367 189 H C -0.954 174.231 175.328 -0.239 0.000 1.162 189 H CA -0.770 55.157 56.048 -0.202 0.000 1.181 189 H CB 1.125 30.724 29.762 -0.271 0.000 1.693 189 H HN 0.425 nan 8.280 nan 0.000 0.538 190 F N 1.485 121.397 119.950 -0.064 0.000 2.421 190 F HA 0.319 4.845 4.527 -0.000 0.000 0.337 190 F C -0.371 175.390 175.800 -0.066 0.000 1.105 190 F CA -0.482 57.575 58.000 0.094 0.000 1.049 190 F CB 0.769 39.841 39.000 0.119 0.000 1.139 190 F HN 0.270 nan 8.300 nan 0.000 0.479 191 F N 2.671 122.811 119.950 0.316 0.000 2.532 191 F HA 0.397 4.913 4.527 -0.019 0.000 0.321 191 F C -0.516 175.515 175.800 0.386 0.000 1.089 191 F CA -1.234 56.931 58.000 0.275 0.000 0.926 191 F CB 1.483 40.599 39.000 0.193 0.000 1.168 191 F HN 0.238 nan 8.300 nan 0.000 0.459 192 F N 2.768 122.966 119.950 0.413 0.000 2.411 192 F HA 0.295 4.809 4.527 -0.022 0.000 0.350 192 F C 0.563 176.642 175.800 0.465 0.000 1.114 192 F CA -1.209 57.044 58.000 0.421 0.000 1.135 192 F CB 0.647 39.887 39.000 0.399 0.000 1.120 192 F HN 0.409 nan 8.300 nan 0.000 0.495 193 D N 6.252 126.557 120.400 -0.159 0.000 2.671 193 D HA -0.013 4.618 4.640 -0.015 0.000 0.228 193 D C 1.362 177.460 176.300 -0.337 0.000 1.102 193 D CA 0.143 54.077 54.000 -0.110 0.000 1.044 193 D CB -0.273 40.618 40.800 0.152 0.000 1.113 193 D HN 0.684 nan 8.370 nan 0.000 0.480 194 L N 3.448 124.472 121.223 -0.332 0.000 2.043 194 L HA -0.033 4.298 4.340 -0.015 0.000 0.212 194 L C -0.994 175.977 176.870 0.168 0.000 1.075 194 L CA 1.851 56.665 54.840 -0.044 0.000 0.752 194 L CB -1.087 41.147 42.059 0.290 0.000 0.891 194 L HN 0.187 nan 8.230 nan 0.000 0.432 195 P HA -0.192 nan 4.420 nan 0.000 0.218 195 P C 1.966 179.303 177.300 0.063 0.000 1.146 195 P CA 1.762 64.929 63.100 0.111 0.000 0.813 195 P CB -0.130 31.623 31.700 0.088 0.000 0.778 196 S N -1.902 113.804 115.700 0.010 0.000 2.442 196 S HA -0.101 4.360 4.470 -0.015 0.000 0.236 196 S C 1.094 175.467 174.600 -0.378 0.000 1.007 196 S CA 0.914 59.006 58.200 -0.179 0.000 0.965 196 S CB -0.896 62.165 63.200 -0.231 0.000 0.773 196 S HN 0.021 nan 8.310 nan 0.000 0.504 197 F N 1.035 120.948 119.950 -0.062 0.000 2.641 197 F HA 0.420 4.930 4.527 -0.028 0.000 0.302 197 F C 2.144 177.945 175.800 0.000 0.000 1.098 197 F CA 0.042 58.017 58.000 -0.042 0.000 1.318 197 F CB -0.501 38.468 39.000 -0.051 0.000 1.035 197 F HN 0.161 nan 8.300 nan 0.000 0.551 198 S N 0.550 116.323 115.700 0.121 0.000 2.359 198 S HA -0.216 4.245 4.470 -0.015 0.000 0.223 198 S C 2.265 176.826 174.600 -0.066 0.000 1.039 198 S CA 1.925 60.158 58.200 0.056 0.000 1.042 198 S CB -0.062 63.152 63.200 0.023 0.000 0.915 198 S HN 0.328 nan 8.310 nan 0.000 0.439 199 E N 0.795 120.958 120.200 -0.060 0.000 2.077 199 E HA -0.136 4.205 4.350 -0.015 0.000 0.193 199 E C 2.100 178.676 176.600 -0.039 0.000 0.989 199 E CA 1.050 57.401 56.400 -0.082 0.000 0.800 199 E CB -0.543 29.122 29.700 -0.059 0.000 0.746 199 E HN 0.536 nan 8.360 nan 0.000 0.452 200 M N 0.736 120.349 119.600 0.021 0.000 2.086 200 M HA -0.146 4.325 4.480 -0.015 0.000 0.261 200 M C 2.185 178.554 176.300 0.114 0.000 1.067 200 M CA 1.351 56.690 55.300 0.064 0.000 1.116 200 M CB -0.522 32.141 32.600 0.104 0.000 1.348 200 M HN 0.062 nan 8.290 nan 0.000 0.407 201 L N -0.194 121.120 121.223 0.152 0.000 2.093 201 L HA -0.229 4.103 4.340 -0.015 0.000 0.208 201 L C 2.538 179.546 176.870 0.231 0.000 1.085 201 L CA 1.206 56.218 54.840 0.287 0.000 0.755 201 L CB -0.658 41.633 42.059 0.386 0.000 0.904 201 L HN 0.392 nan 8.230 nan 0.000 0.435 202 Q N -0.307 119.402 119.800 -0.151 0.000 2.119 202 Q HA -0.161 4.170 4.340 -0.015 0.000 0.201 202 Q C 2.453 178.415 176.000 -0.062 0.000 0.972 202 Q CA 1.454 57.039 55.803 -0.363 0.000 0.847 202 Q CB -0.209 28.167 28.738 -0.603 0.000 0.903 202 Q HN 0.561 nan 8.270 nan 0.000 0.433 203 A N 0.107 122.931 122.820 0.006 0.000 1.930 203 A HA -0.192 4.119 4.320 -0.015 0.000 0.217 203 A C 1.671 179.347 177.584 0.154 0.000 1.175 203 A CA 1.098 53.168 52.037 0.055 0.000 0.627 203 A CB -0.866 18.165 19.000 0.051 0.000 0.815 203 A HN 0.608 nan 8.150 nan 0.000 0.443 204 W N 1.352 122.652 121.300 -0.000 0.000 2.381 204 W HA -0.104 4.551 4.660 -0.008 0.000 0.301 204 W C 2.169 178.703 176.519 0.026 0.000 1.205 204 W CA 2.059 59.412 57.345 0.013 0.000 1.285 204 W CB -0.819 28.657 29.460 0.026 0.000 1.133 204 W HN 0.287 nan 8.180 nan 0.000 0.521 205 T N 1.036 115.640 114.554 0.083 0.000 2.788 205 T HA -0.233 4.109 4.350 -0.015 0.000 0.268 205 T C 1.650 176.299 174.700 -0.086 0.000 1.044 205 T CA 1.976 64.042 62.100 -0.056 0.000 1.139 205 T CB -0.306 68.673 68.868 0.184 0.000 0.867 205 T HN 0.371 nan 8.240 nan 0.000 0.454 206 R N 1.415 121.897 120.500 -0.029 0.000 2.317 206 R HA 0.214 4.545 4.340 -0.015 0.000 0.208 206 R C 2.157 178.434 176.300 -0.040 0.000 0.914 206 R CA 0.750 56.826 56.100 -0.040 0.000 1.060 206 R CB -0.322 29.962 30.300 -0.026 0.000 1.015 206 R HN 0.367 nan 8.270 nan 0.000 0.498 207 S N 0.126 115.804 115.700 -0.037 0.000 2.447 207 S HA 0.045 4.506 4.470 -0.015 0.000 0.233 207 S C 1.640 176.215 174.600 -0.041 0.000 1.006 207 S CA 0.611 58.805 58.200 -0.011 0.000 0.957 207 S CB -0.178 63.055 63.200 0.056 0.000 0.773 207 S HN 0.656 nan 8.310 nan 0.000 0.507 208 G N 0.283 109.029 108.800 -0.090 0.000 2.175 208 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.244 208 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.244 208 G C 0.888 175.733 174.900 -0.092 0.000 0.982 208 G CA 0.295 45.344 45.100 -0.084 0.000 0.641 208 G HN 1.154 nan 8.290 nan 0.000 0.527 209 A N -0.247 122.498 122.820 -0.125 0.000 1.898 209 A HA 0.606 4.917 4.320 -0.015 0.000 0.214 209 A C 1.474 178.965 177.584 -0.156 0.000 1.183 209 A CA 1.108 53.086 52.037 -0.099 0.000 0.622 209 A CB -0.097 18.867 19.000 -0.059 0.000 0.824 209 A HN 0.734 nan 8.150 nan 0.000 0.444 210 L N 0.494 121.535 121.223 -0.303 0.000 2.464 210 L HA 0.119 4.450 4.340 -0.015 0.000 0.264 210 L C 0.342 177.094 176.870 -0.198 0.000 1.199 210 L CA -0.511 54.147 54.840 -0.304 0.000 0.818 210 L CB 0.282 42.060 42.059 -0.469 0.000 1.102 210 L HN 0.418 nan 8.230 nan 0.000 0.473 211 Q N 0.883 120.584 119.800 -0.166 0.000 2.361 211 Q HA -0.086 4.245 4.340 -0.015 0.000 0.276 211 Q C 0.960 176.866 176.000 -0.158 0.000 1.022 211 Q CA 0.251 55.969 55.803 -0.141 0.000 0.898 211 Q CB 0.750 29.409 28.738 -0.131 0.000 1.246 211 Q HN 0.529 nan 8.270 nan 0.000 0.410 212 E N 2.255 122.373 120.200 -0.136 0.000 2.070 212 E HA -0.335 4.006 4.350 -0.015 0.000 0.197 212 E C 1.256 177.765 176.600 -0.152 0.000 1.004 212 E CA 1.749 58.069 56.400 -0.133 0.000 0.805 212 E CB 0.203 29.837 29.700 -0.110 0.000 0.744 212 E HN 0.629 nan 8.360 nan 0.000 0.451 213 Q N -0.279 119.429 119.800 -0.154 0.000 2.170 213 Q HA -0.135 4.197 4.340 -0.015 0.000 0.203 213 Q C 2.290 178.159 176.000 -0.218 0.000 0.976 213 Q CA 1.532 57.231 55.803 -0.173 0.000 0.858 213 Q CB 0.142 28.785 28.738 -0.160 0.000 0.907 213 Q HN 0.222 nan 8.270 nan 0.000 0.433 214 V N 0.660 120.444 119.914 -0.217 0.000 2.379 214 V HA -0.230 3.881 4.120 -0.015 0.000 0.245 214 V C 2.229 178.144 176.094 -0.298 0.000 1.044 214 V CA 1.680 63.827 62.300 -0.256 0.000 1.036 214 V CB -0.913 30.780 31.823 -0.216 0.000 0.664 214 V HN 0.389 nan 8.190 nan 0.000 0.453 215 A N 0.602 123.272 122.820 -0.249 0.000 1.908 215 A HA -0.237 4.075 4.320 -0.015 0.000 0.218 215 A C 2.075 179.524 177.584 -0.225 0.000 1.181 215 A CA 2.038 53.943 52.037 -0.220 0.000 0.627 215 A CB -0.667 18.228 19.000 -0.174 0.000 0.818 215 A HN 0.601 nan 8.150 nan 0.000 0.445 216 N N -0.055 118.509 118.700 -0.227 0.000 2.120 216 N HA -0.172 4.560 4.740 -0.015 0.000 0.188 216 N C 1.711 177.016 175.510 -0.341 0.000 1.024 216 N CA 1.758 54.672 53.050 -0.225 0.000 0.852 216 N CB -0.306 38.067 38.487 -0.191 0.000 1.003 216 N HN 0.554 nan 8.380 nan 0.000 0.424 217 K N 1.365 121.482 120.400 -0.471 0.000 2.057 217 K HA 0.070 4.381 4.320 -0.015 0.000 0.207 217 K C 1.994 177.914 176.600 -1.133 0.000 1.049 217 K CA 1.042 56.859 56.287 -0.783 0.000 0.931 217 K CB -0.272 31.720 32.500 -0.846 0.000 0.714 217 K HN 0.104 nan 8.250 nan 0.000 0.440 218 M N 0.342 119.424 119.600 -0.863 0.000 2.213 218 M HA -0.166 4.306 4.480 -0.015 0.000 0.263 218 M C 2.016 177.928 176.300 -0.646 0.000 1.062 218 M CA 1.370 56.218 55.300 -0.755 0.000 1.105 218 M CB -0.237 32.094 32.600 -0.448 0.000 1.385 218 M HN 0.135 nan 8.290 nan 0.000 0.417 219 Q N 0.486 120.108 119.800 -0.297 0.000 2.170 219 Q HA -0.150 4.181 4.340 -0.015 0.000 0.203 219 Q C 1.725 177.677 176.000 -0.079 0.000 0.976 219 Q CA 1.431 57.231 55.803 -0.006 0.000 0.858 219 Q CB -0.353 28.384 28.738 -0.002 0.000 0.907 219 Q HN 0.632 nan 8.270 nan 0.000 0.433 220 E N -0.661 119.381 120.200 -0.263 0.000 2.077 220 E HA -0.175 4.167 4.350 -0.015 0.000 0.193 220 E C 1.782 178.355 176.600 -0.044 0.000 0.989 220 E CA 0.759 57.043 56.400 -0.193 0.000 0.800 220 E CB -0.043 29.458 29.700 -0.331 0.000 0.746 220 E HN 0.425 nan 8.360 nan 0.000 0.452 221 W N 0.051 121.230 121.300 -0.203 0.000 2.388 221 W HA -0.058 4.595 4.660 -0.012 0.000 0.294 221 W C 1.916 178.348 176.519 -0.145 0.000 1.212 221 W CA 0.578 57.800 57.345 -0.205 0.000 1.271 221 W CB -1.091 28.132 29.460 -0.396 0.000 1.126 221 W HN 0.107 nan 8.180 nan 0.000 0.535 222 F N 0.699 120.747 119.950 0.165 0.000 2.186 222 F HA -0.210 4.307 4.527 -0.017 0.000 0.299 222 F C 2.419 178.262 175.800 0.071 0.000 1.090 222 F CA 1.386 59.439 58.000 0.088 0.000 1.307 222 F CB -0.559 38.466 39.000 0.040 0.000 1.019 222 F HN -0.147 nan 8.300 nan 0.000 0.489 223 E N 0.614 120.952 120.200 0.230 0.000 2.077 223 E HA -0.158 4.183 4.350 -0.015 0.000 0.193 223 E C 2.071 178.744 176.600 0.122 0.000 0.989 223 E CA 1.771 58.254 56.400 0.138 0.000 0.800 223 E CB -0.367 29.382 29.700 0.083 0.000 0.746 223 E HN 0.093 nan 8.360 nan 0.000 0.452 224 S N -0.702 115.080 115.700 0.137 0.000 2.402 224 S HA 0.159 4.620 4.470 -0.015 0.000 0.229 224 S C 0.670 175.342 174.600 0.121 0.000 1.021 224 S CA 0.856 59.130 58.200 0.122 0.000 0.974 224 S CB -0.367 62.921 63.200 0.148 0.000 0.800 224 S HN 0.638 nan 8.310 nan 0.000 0.484 225 G N 0.886 109.779 108.800 0.156 0.000 3.225 225 G HA2 -0.105 3.846 3.960 -0.015 0.000 0.686 225 G HA3 -0.105 3.846 3.960 -0.015 0.000 0.686 225 G C -0.827 174.167 174.900 0.156 0.000 1.105 225 G CA -0.998 44.191 45.100 0.149 0.000 0.831 225 G HN 0.283 nan 8.290 nan 0.000 0.578 226 L N 2.521 123.852 121.223 0.180 0.000 2.397 226 L HA 0.474 4.805 4.340 -0.015 0.000 0.271 226 L C 0.644 177.610 176.870 0.160 0.000 1.148 226 L CA -0.596 54.352 54.840 0.179 0.000 0.825 226 L CB 0.979 43.158 42.059 0.199 0.000 1.117 226 L HN 0.549 nan 8.230 nan 0.000 0.456 227 Q N 1.888 121.799 119.800 0.186 0.000 2.416 227 Q HA 0.397 4.728 4.340 -0.015 0.000 0.279 227 Q C -0.897 175.261 176.000 0.262 0.000 1.101 227 Q CA -0.838 55.074 55.803 0.181 0.000 0.830 227 Q CB 1.946 30.780 28.738 0.159 0.000 1.402 227 Q HN 0.502 nan 8.270 nan 0.000 0.445 228 Q N 0.291 120.235 119.800 0.241 0.000 2.392 228 Q HA 0.088 4.419 4.340 -0.015 0.000 0.262 228 Q C -0.798 175.546 176.000 0.572 0.000 1.003 228 Q CA 0.185 56.193 55.803 0.343 0.000 0.888 228 Q CB 0.698 29.575 28.738 0.232 0.000 1.260 228 Q HN 0.437 nan 8.270 nan 0.000 0.435 229 W N 3.361 124.887 121.300 0.377 0.000 2.376 229 W HA 0.145 4.795 4.660 -0.017 0.000 0.312 229 W C -0.817 175.794 176.519 0.154 0.000 1.060 229 W CA -1.229 56.257 57.345 0.234 0.000 1.221 229 W CB 0.894 30.312 29.460 -0.071 0.000 1.281 229 W HN 0.480 nan 8.180 nan 0.000 0.456 230 D N 6.366 126.685 120.400 -0.135 0.000 2.342 230 D HA 0.006 4.637 4.640 -0.015 0.000 0.260 230 D C 0.886 176.722 176.300 -0.774 0.000 1.278 230 D CA 0.200 53.729 54.000 -0.785 0.000 0.910 230 D CB 0.249 40.691 40.800 -0.596 0.000 1.079 230 D HN 0.571 nan 8.370 nan 0.000 0.496 231 I N 0.943 121.143 120.570 -0.617 0.000 3.941 231 I HA 0.211 4.372 4.170 -0.015 0.000 0.335 231 I C 0.003 176.014 176.117 -0.176 0.000 1.402 231 I CA -0.582 60.416 61.300 -0.504 0.000 1.112 231 I CB 0.105 37.839 38.000 -0.444 0.000 1.043 231 I HN 0.106 nan 8.210 nan 0.000 0.395 232 S N 0.939 116.525 115.700 -0.190 0.000 2.566 232 S HA 0.744 5.205 4.470 -0.015 0.000 0.298 232 S C -0.414 174.001 174.600 -0.308 0.000 1.083 232 S CA -0.810 57.270 58.200 -0.200 0.000 0.978 232 S CB 2.511 65.654 63.200 -0.095 0.000 1.073 232 S HN 0.225 nan 8.310 nan 0.000 0.491 233 R N 1.373 121.643 120.500 -0.383 0.000 2.673 233 R HA 0.472 4.804 4.340 -0.015 0.000 0.281 233 R C -1.336 174.760 176.300 -0.340 0.000 0.991 233 R CA -0.538 55.304 56.100 -0.430 0.000 0.896 233 R CB 1.502 31.360 30.300 -0.736 0.000 1.201 233 R HN 0.785 nan 8.270 nan 0.000 0.457 234 D N 1.024 121.318 120.400 -0.176 0.000 2.339 234 D HA 0.280 4.911 4.640 -0.015 0.000 0.245 234 D C 0.097 176.475 176.300 0.130 0.000 1.115 234 D CA -0.040 53.977 54.000 0.029 0.000 0.917 234 D CB 1.474 42.392 40.800 0.198 0.000 1.192 234 D HN 0.484 nan 8.370 nan 0.000 0.428 235 A N 2.431 125.381 122.820 0.217 0.000 2.425 235 A HA 0.328 4.639 4.320 -0.015 0.000 0.242 235 A C -1.982 175.701 177.584 0.165 0.000 1.077 235 A CA -0.865 51.297 52.037 0.207 0.000 0.781 235 A CB -0.169 19.007 19.000 0.295 0.000 1.020 235 A HN 0.371 nan 8.150 nan 0.000 0.494 236 P HA 0.391 nan 4.420 nan 0.000 0.275 236 P C -1.367 175.935 177.300 0.004 0.000 1.227 236 P CA 0.341 63.462 63.100 0.035 0.000 0.781 236 P CB 0.671 32.374 31.700 0.005 0.000 0.906 237 Y N 1.804 121.854 120.300 -0.416 0.000 2.624 237 Y HA 0.477 5.019 4.550 -0.014 0.000 0.334 237 Y C -1.838 173.745 175.900 -0.528 0.000 1.155 237 Y CA -1.358 56.420 58.100 -0.537 0.000 1.046 237 Y CB 1.724 39.681 38.460 -0.838 0.000 1.316 237 Y HN 0.253 nan 8.280 nan 0.000 0.457 238 F N 3.865 123.296 119.950 -0.865 0.000 2.325 238 F HA 0.765 5.287 4.527 -0.008 0.000 0.369 238 F C -0.060 175.277 175.800 -0.772 0.000 1.095 238 F CA 0.042 57.659 58.000 -0.638 0.000 1.082 238 F CB 0.494 39.193 39.000 -0.502 0.000 1.289 238 F HN 0.651 nan 8.300 nan 0.000 0.462 239 G N 4.259 112.451 108.800 -1.013 0.000 2.392 239 G HA2 0.196 4.147 3.960 -0.015 0.000 0.260 239 G HA3 0.196 4.147 3.960 -0.015 0.000 0.260 239 G C -1.762 172.915 174.900 -0.373 0.000 1.226 239 G CA -0.929 43.371 45.100 -1.333 0.000 0.913 239 G HN 0.299 nan 8.290 nan 0.000 0.483 240 F N 1.604 121.551 119.950 -0.006 0.000 2.405 240 F HA 0.478 4.999 4.527 -0.010 0.000 0.355 240 F C 0.788 176.513 175.800 -0.126 0.000 1.121 240 F CA -0.565 57.486 58.000 0.086 0.000 1.112 240 F CB 1.757 40.901 39.000 0.240 0.000 1.126 240 F HN 0.433 nan 8.300 nan 0.000 0.481 241 E N 3.889 123.944 120.200 -0.242 0.000 2.360 241 E HA 0.214 4.555 4.350 -0.015 0.000 0.269 241 E C -0.464 175.697 176.600 -0.731 0.000 1.022 241 E CA -0.442 55.451 56.400 -0.845 0.000 0.887 241 E CB 0.798 30.055 29.700 -0.738 0.000 0.990 241 E HN 0.484 nan 8.360 nan 0.000 0.426 242 I N 6.628 126.598 120.570 -1.001 0.000 2.471 242 I HA 0.127 4.288 4.170 -0.015 0.000 0.286 242 I C -1.953 173.797 176.117 -0.610 0.000 1.079 242 I CA -2.030 58.569 61.300 -1.168 0.000 1.398 242 I CB 0.692 37.844 38.000 -1.413 0.000 1.403 242 I HN 0.408 nan 8.210 nan 0.000 0.530 243 P HA 0.028 nan 4.420 nan 0.000 0.265 243 P C -0.120 177.108 177.300 -0.120 0.000 1.193 243 P CA 0.307 63.312 63.100 -0.158 0.000 0.765 243 P CB 0.274 31.968 31.700 -0.010 0.000 0.823 244 N N 0.220 118.870 118.700 -0.083 0.000 2.828 244 N HA -0.214 4.517 4.740 -0.015 0.000 0.248 244 N C -0.262 175.226 175.510 -0.036 0.000 1.044 244 N CA 1.565 54.595 53.050 -0.033 0.000 0.851 244 N CB -1.596 36.907 38.487 0.026 0.000 1.136 244 N HN 0.547 nan 8.380 nan 0.000 0.572 245 A N -0.150 122.595 122.820 -0.125 0.000 3.216 245 A HA 0.525 4.836 4.320 -0.015 0.000 0.321 245 A C -2.561 174.934 177.584 -0.149 0.000 1.042 245 A CA -1.047 50.934 52.037 -0.094 0.000 0.838 245 A CB 0.851 19.751 19.000 -0.168 0.000 1.136 245 A HN -0.137 nan 8.150 nan 0.000 0.483 246 P HA 0.229 nan 4.420 nan 0.000 0.261 246 P C 1.248 178.497 177.300 -0.084 0.000 1.173 246 P CA 2.270 65.308 63.100 -0.102 0.000 0.760 246 P CB 0.701 32.372 31.700 -0.049 0.000 0.783 247 G N 1.223 109.962 108.800 -0.102 0.000 2.179 247 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.260 247 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.260 247 G C 0.015 174.904 174.900 -0.018 0.000 0.977 247 G CA -0.046 45.049 45.100 -0.009 0.000 0.641 247 G HN 0.501 nan 8.290 nan 0.000 0.533 248 K N -0.241 120.045 120.400 -0.190 0.000 2.207 248 K HA 0.727 5.038 4.320 -0.015 0.000 0.255 248 K C -0.847 175.461 176.600 -0.487 0.000 0.941 248 K CA -0.649 55.502 56.287 -0.228 0.000 0.825 248 K CB 1.694 34.077 32.500 -0.195 0.000 1.119 248 K HN 0.248 nan 8.250 nan 0.000 0.430 249 Y N 0.207 120.246 120.300 -0.435 0.000 2.570 249 Y HA 0.406 4.950 4.550 -0.010 0.000 0.345 249 Y C 0.027 175.621 175.900 -0.511 0.000 1.014 249 Y CA -1.016 56.799 58.100 -0.475 0.000 1.063 249 Y CB 1.491 39.744 38.460 -0.345 0.000 1.272 249 Y HN 0.371 nan 8.280 nan 0.000 0.477 250 F N 1.729 121.634 119.950 -0.074 0.000 2.456 250 F HA 0.097 4.600 4.527 -0.041 0.000 0.358 250 F C 0.086 175.876 175.800 -0.017 0.000 1.095 250 F CA -0.539 57.398 58.000 -0.104 0.000 1.216 250 F CB 0.293 39.274 39.000 -0.031 0.000 1.125 250 F HN 0.401 nan 8.300 nan 0.000 0.549 251 Y N 3.751 124.050 120.300 -0.003 0.000 2.597 251 Y HA -0.008 4.530 4.550 -0.019 0.000 0.336 251 Y C 1.158 177.155 175.900 0.162 0.000 1.216 251 Y CA -0.199 57.904 58.100 0.005 0.000 1.463 251 Y CB 0.645 39.054 38.460 -0.085 0.000 1.303 251 Y HN 0.469 nan 8.280 nan 0.000 0.576 252 V N 7.267 127.129 119.914 -0.087 0.000 2.317 252 V HA -0.332 3.779 4.120 -0.015 0.000 0.251 252 V C 1.674 177.528 176.094 -0.400 0.000 1.065 252 V CA 2.466 64.624 62.300 -0.237 0.000 1.049 252 V CB -0.776 30.885 31.823 -0.270 0.000 0.651 252 V HN 0.962 nan 8.190 nan 0.000 0.450 253 W N -0.933 119.931 121.300 -0.727 0.000 2.465 253 W HA -0.078 4.570 4.660 -0.021 0.000 0.268 253 W C 2.171 178.756 176.519 0.110 0.000 1.242 253 W CA 0.992 58.182 57.345 -0.259 0.000 1.248 253 W CB -0.005 29.444 29.460 -0.018 0.000 1.118 253 W HN 0.322 nan 8.180 nan 0.000 0.587 254 L N 1.009 122.375 121.223 0.238 0.000 2.044 254 L HA -0.167 4.164 4.340 -0.015 0.000 0.205 254 L C 2.035 178.965 176.870 0.100 0.000 1.075 254 L CA 2.583 57.530 54.840 0.178 0.000 0.747 254 L CB -0.919 41.086 42.059 -0.091 0.000 0.903 254 L HN 0.006 nan 8.230 nan 0.000 0.435 255 D N -0.703 119.721 120.400 0.039 0.000 2.323 255 D HA -0.045 4.587 4.640 -0.015 0.000 0.209 255 D C 1.918 178.191 176.300 -0.046 0.000 0.973 255 D CA 0.928 54.950 54.000 0.037 0.000 0.874 255 D CB -0.218 40.681 40.800 0.166 0.000 0.930 255 D HN 0.330 nan 8.370 nan 0.000 0.521 256 A N 1.885 124.632 122.820 -0.121 0.000 1.851 256 A HA -0.098 4.213 4.320 -0.015 0.000 0.216 256 A C 0.278 177.714 177.584 -0.247 0.000 1.195 256 A CA 1.941 53.826 52.037 -0.253 0.000 0.622 256 A CB -1.770 16.938 19.000 -0.488 0.000 0.831 256 A HN 0.376 nan 8.150 nan 0.000 0.444 257 P HA -0.069 nan 4.420 nan 0.000 0.221 257 P C 1.445 178.390 177.300 -0.592 0.000 1.150 257 P CA 0.917 63.612 63.100 -0.676 0.000 0.800 257 P CB -0.199 30.779 31.700 -1.203 0.000 0.787 258 I N 0.037 120.465 120.570 -0.237 0.000 2.454 258 I HA -0.120 4.041 4.170 -0.015 0.000 0.254 258 I C 2.589 178.661 176.117 -0.074 0.000 1.156 258 I CA 1.419 62.698 61.300 -0.035 0.000 1.433 258 I CB -1.153 36.858 38.000 0.019 0.000 1.082 258 I HN -0.008 nan 8.210 nan 0.000 0.432 259 G N 1.130 109.872 108.800 -0.098 0.000 2.470 259 G HA2 -0.164 3.787 3.960 -0.015 0.000 0.220 259 G HA3 -0.164 3.787 3.960 -0.015 0.000 0.220 259 G C 1.687 176.560 174.900 -0.045 0.000 1.121 259 G CA 0.384 45.443 45.100 -0.069 0.000 0.766 259 G HN 0.299 nan 8.290 nan 0.000 0.553 260 L N -0.478 120.706 121.223 -0.065 0.000 2.109 260 L HA 0.095 4.426 4.340 -0.015 0.000 0.207 260 L C 2.825 179.780 176.870 0.141 0.000 1.086 260 L CA 0.877 55.744 54.840 0.045 0.000 0.760 260 L CB -0.289 41.811 42.059 0.069 0.000 0.910 260 L HN 0.262 nan 8.230 nan 0.000 0.437 261 M N -0.130 119.471 119.600 0.001 0.000 2.132 261 M HA -0.116 4.355 4.480 -0.015 0.000 0.263 261 M C 2.099 178.427 176.300 0.047 0.000 1.065 261 M CA 2.017 57.188 55.300 -0.215 0.000 1.122 261 M CB -0.359 31.856 32.600 -0.640 0.000 1.365 261 M HN 0.260 nan 8.290 nan 0.000 0.411 262 G N -0.920 107.885 108.800 0.008 0.000 2.422 262 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.218 262 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.218 262 G C 1.466 176.419 174.900 0.088 0.000 1.146 262 G CA 1.078 46.196 45.100 0.029 0.000 0.769 262 G HN 0.520 nan 8.290 nan 0.000 0.547 263 S N -0.545 115.236 115.700 0.134 0.000 2.383 263 S HA -0.083 4.379 4.470 -0.015 0.000 0.227 263 S C 2.013 176.685 174.600 0.119 0.000 1.026 263 S CA 1.148 59.407 58.200 0.098 0.000 0.981 263 S CB -0.358 62.904 63.200 0.102 0.000 0.818 263 S HN 0.317 nan 8.310 nan 0.000 0.472 264 F N 2.275 122.292 119.950 0.112 0.000 2.206 264 F HA 0.166 4.682 4.527 -0.019 0.000 0.298 264 F C 2.162 178.074 175.800 0.187 0.000 1.090 264 F CA 1.583 59.695 58.000 0.186 0.000 1.323 264 F CB -0.484 38.738 39.000 0.370 0.000 1.028 264 F HN 0.146 nan 8.300 nan 0.000 0.492 265 K N 0.401 120.879 120.400 0.131 0.000 2.057 265 K HA -0.250 4.061 4.320 -0.015 0.000 0.207 265 K C 2.226 178.683 176.600 -0.238 0.000 1.049 265 K CA 1.575 57.759 56.287 -0.171 0.000 0.931 265 K CB -0.558 31.672 32.500 -0.450 0.000 0.714 265 K HN 0.358 nan 8.250 nan 0.000 0.440 266 N N 0.870 119.427 118.700 -0.238 0.000 2.104 266 N HA -0.201 4.531 4.740 -0.015 0.000 0.190 266 N C 1.993 177.345 175.510 -0.265 0.000 1.024 266 N CA 1.153 54.005 53.050 -0.330 0.000 0.853 266 N CB -0.055 37.982 38.487 -0.751 0.000 1.008 266 N HN 0.176 nan 8.380 nan 0.000 0.424 267 L N 1.585 122.667 121.223 -0.235 0.000 2.017 267 L HA -0.116 4.215 4.340 -0.015 0.000 0.208 267 L C 2.618 179.358 176.870 -0.217 0.000 1.073 267 L CA 1.557 56.288 54.840 -0.182 0.000 0.745 267 L CB -1.074 40.916 42.059 -0.115 0.000 0.894 267 L HN 0.261 nan 8.230 nan 0.000 0.432 268 C N -0.078 119.016 119.300 -0.344 0.000 2.432 268 C HA -0.144 4.307 4.460 -0.015 0.000 0.277 268 C C 2.361 177.262 174.990 -0.149 0.000 1.249 268 C CA 0.832 59.688 59.018 -0.269 0.000 1.725 268 C CB -1.152 26.408 27.740 -0.299 0.000 2.028 268 C HN 0.591 nan 8.230 nan 0.000 0.477 269 D N 0.730 121.037 120.400 -0.156 0.000 2.117 269 D HA -0.108 4.523 4.640 -0.015 0.000 0.197 269 D C 2.184 178.435 176.300 -0.082 0.000 0.987 269 D CA 1.124 55.057 54.000 -0.111 0.000 0.829 269 D CB -0.433 40.292 40.800 -0.125 0.000 0.961 269 D HN 0.529 nan 8.370 nan 0.000 0.460 270 K N 0.290 120.636 120.400 -0.090 0.000 2.148 270 K HA -0.012 4.299 4.320 -0.015 0.000 0.204 270 K C 2.050 178.628 176.600 -0.036 0.000 1.050 270 K CA 0.641 56.894 56.287 -0.057 0.000 0.942 270 K CB 0.063 32.530 32.500 -0.056 0.000 0.724 270 K HN 0.047 nan 8.250 nan 0.000 0.446 271 R N -0.457 120.017 120.500 -0.044 0.000 2.275 271 R HA 0.001 4.332 4.340 -0.015 0.000 0.199 271 R C 0.971 177.263 176.300 -0.013 0.000 0.989 271 R CA 0.598 56.686 56.100 -0.020 0.000 1.016 271 R CB 0.254 30.541 30.300 -0.021 0.000 0.918 271 R HN 0.359 nan 8.270 nan 0.000 0.473 272 G N 1.814 110.600 108.800 -0.023 0.000 2.160 272 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.251 272 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.251 272 G C -0.509 174.390 174.900 -0.001 0.000 1.008 272 G CA 0.304 45.397 45.100 -0.011 0.000 0.724 272 G HN 0.368 nan 8.290 nan 0.000 0.514 273 D N 0.710 121.105 120.400 -0.008 0.000 2.380 273 D HA 0.487 5.118 4.640 -0.015 0.000 0.230 273 D C 1.559 177.873 176.300 0.023 0.000 1.154 273 D CA 0.227 54.235 54.000 0.014 0.000 0.859 273 D CB 0.694 41.498 40.800 0.007 0.000 1.045 273 D HN 0.281 nan 8.370 nan 0.000 0.495 274 S N 1.763 117.489 115.700 0.044 0.000 2.575 274 S HA 0.002 4.463 4.470 -0.015 0.000 0.215 274 S C 1.469 176.129 174.600 0.101 0.000 0.966 274 S CA 0.431 58.665 58.200 0.057 0.000 0.911 274 S CB -0.078 63.147 63.200 0.042 0.000 0.780 274 S HN 0.349 nan 8.310 nan 0.000 0.514 275 V N -2.574 117.414 119.914 0.122 0.000 3.359 275 V HA 0.273 4.384 4.120 -0.015 0.000 0.245 275 V C 2.025 178.260 176.094 0.234 0.000 1.247 275 V CA 0.727 63.122 62.300 0.158 0.000 1.145 275 V CB -0.663 31.235 31.823 0.124 0.000 0.906 275 V HN 0.324 nan 8.190 nan 0.000 0.464 276 S N 0.910 116.763 115.700 0.255 0.000 2.383 276 S HA -0.106 4.355 4.470 -0.015 0.000 0.229 276 S C 1.569 176.520 174.600 0.586 0.000 1.030 276 S CA 2.175 60.622 58.200 0.412 0.000 1.002 276 S CB -0.613 62.799 63.200 0.352 0.000 0.829 276 S HN 0.696 nan 8.310 nan 0.000 0.467 277 F N 2.843 122.993 119.950 0.334 0.000 2.069 277 F HA -0.190 4.323 4.527 -0.023 0.000 0.298 277 F C 1.955 178.111 175.800 0.594 0.000 1.113 277 F CA 1.754 60.063 58.000 0.515 0.000 1.214 277 F CB -0.383 38.772 39.000 0.258 0.000 0.978 277 F HN 0.108 nan 8.300 nan 0.000 0.474 278 D N 0.172 120.873 120.400 0.502 0.000 2.178 278 D HA -0.159 4.472 4.640 -0.015 0.000 0.201 278 D C 2.111 178.549 176.300 0.229 0.000 0.980 278 D CA 1.393 55.602 54.000 0.348 0.000 0.842 278 D CB -0.430 40.546 40.800 0.292 0.000 0.948 278 D HN 0.521 nan 8.370 nan 0.000 0.472 279 E N -0.624 119.722 120.200 0.244 0.000 2.204 279 E HA -0.170 4.171 4.350 -0.015 0.000 0.195 279 E C 1.503 178.101 176.600 -0.003 0.000 0.990 279 E CA 0.722 57.193 56.400 0.118 0.000 0.821 279 E CB -0.026 29.755 29.700 0.135 0.000 0.750 279 E HN 0.422 nan 8.360 nan 0.000 0.477 280 Y N -2.029 118.250 120.300 -0.035 0.000 2.476 280 Y HA -0.011 4.528 4.550 -0.017 0.000 0.283 280 Y C 1.220 176.764 175.900 -0.593 0.000 1.109 280 Y CA 0.427 58.323 58.100 -0.340 0.000 1.246 280 Y CB 0.245 38.421 38.460 -0.474 0.000 1.068 280 Y HN 0.069 nan 8.280 nan 0.000 0.552 281 W N 0.946 122.206 121.300 -0.068 0.000 3.058 281 W HA 0.189 4.845 4.660 -0.007 0.000 0.306 281 W C 0.527 177.114 176.519 0.113 0.000 1.188 281 W CA -0.469 56.840 57.345 -0.059 0.000 1.651 281 W CB 0.210 29.491 29.460 -0.297 0.000 1.051 281 W HN -0.291 nan 8.180 nan 0.000 0.592 282 K N 1.003 121.529 120.400 0.210 0.000 2.276 282 K HA 0.164 4.476 4.320 -0.015 0.000 0.259 282 K C 0.896 177.516 176.600 0.034 0.000 1.001 282 K CA -0.245 56.109 56.287 0.111 0.000 0.927 282 K CB 1.008 33.549 32.500 0.068 0.000 0.969 282 K HN -0.074 nan 8.250 nan 0.000 0.490 283 K N 0.564 120.961 120.400 -0.006 0.000 2.113 283 K HA -0.170 4.141 4.320 -0.015 0.000 0.208 283 K C 0.909 177.480 176.600 -0.048 0.000 1.047 283 K CA 2.070 58.338 56.287 -0.031 0.000 0.928 283 K CB -0.114 32.362 32.500 -0.039 0.000 0.716 283 K HN 0.801 nan 8.250 nan 0.000 0.446 284 D N -0.153 120.222 120.400 -0.041 0.000 2.325 284 D HA -0.039 4.592 4.640 -0.015 0.000 0.234 284 D C 0.153 176.411 176.300 -0.069 0.000 1.122 284 D CA 0.005 53.975 54.000 -0.049 0.000 0.850 284 D CB 0.058 40.838 40.800 -0.033 0.000 0.921 284 D HN -0.147 nan 8.370 nan 0.000 0.513 285 S N 0.517 116.161 115.700 -0.092 0.000 2.560 285 S HA 0.106 4.567 4.470 -0.015 0.000 0.284 285 S C 1.294 175.793 174.600 -0.169 0.000 1.327 285 S CA 0.166 58.279 58.200 -0.145 0.000 1.055 285 S CB 0.690 63.768 63.200 -0.203 0.000 0.868 285 S HN 0.384 nan 8.310 nan 0.000 0.506 286 T N 1.868 116.309 114.554 -0.187 0.000 3.054 286 T HA 0.532 4.874 4.350 -0.015 0.000 0.255 286 T C 0.450 175.007 174.700 -0.239 0.000 1.035 286 T CA 0.059 62.055 62.100 -0.173 0.000 0.941 286 T CB 0.058 68.850 68.868 -0.127 0.000 1.026 286 T HN 0.694 nan 8.240 nan 0.000 0.533 287 A N 1.416 124.021 122.820 -0.357 0.000 2.304 287 A HA 0.571 4.882 4.320 -0.015 0.000 0.271 287 A C 0.054 177.405 177.584 -0.387 0.000 1.091 287 A CA -0.707 51.043 52.037 -0.478 0.000 0.812 287 A CB 0.465 18.897 19.000 -0.947 0.000 1.056 287 A HN 0.535 nan 8.150 nan 0.000 0.489 288 E N -0.218 119.785 120.200 -0.330 0.000 2.204 288 E HA 0.468 4.809 4.350 -0.015 0.000 0.276 288 E C -1.499 174.769 176.600 -0.554 0.000 0.974 288 E CA -0.687 55.464 56.400 -0.416 0.000 0.815 288 E CB 1.911 31.470 29.700 -0.235 0.000 1.119 288 E HN 0.396 nan 8.360 nan 0.000 0.393 289 L N 3.472 124.201 121.223 -0.824 0.000 2.376 289 L HA 0.401 4.732 4.340 -0.015 0.000 0.275 289 L C -1.934 174.343 176.870 -0.989 0.000 0.987 289 L CA -0.490 53.894 54.840 -0.760 0.000 0.828 289 L CB 0.622 42.265 42.059 -0.693 0.000 1.249 289 L HN 0.448 nan 8.230 nan 0.000 0.409 290 Y N 3.687 123.755 120.300 -0.387 0.000 2.425 290 Y HA 0.609 5.152 4.550 -0.012 0.000 0.344 290 Y C -0.400 175.218 175.900 -0.470 0.000 0.969 290 Y CA -0.822 56.949 58.100 -0.550 0.000 1.052 290 Y CB 1.935 40.098 38.460 -0.496 0.000 1.215 290 Y HN 0.460 nan 8.280 nan 0.000 0.451 291 H N 3.304 122.308 119.070 -0.110 0.000 2.539 291 H HA 0.307 4.854 4.556 -0.016 0.000 0.332 291 H C -1.392 173.898 175.328 -0.062 0.000 1.031 291 H CA -1.255 54.812 56.048 0.033 0.000 1.206 291 H CB 1.114 30.926 29.762 0.084 0.000 1.446 291 H HN 0.540 nan 8.280 nan 0.000 0.496 292 F N 4.494 124.580 119.950 0.227 0.000 2.411 292 F HA 0.324 4.842 4.527 -0.015 0.000 0.355 292 F C 0.946 176.858 175.800 0.187 0.000 1.117 292 F CA -0.473 57.652 58.000 0.209 0.000 1.139 292 F CB 0.627 39.745 39.000 0.198 0.000 1.120 292 F HN 0.408 nan 8.300 nan 0.000 0.493 293 I N -0.128 120.605 120.570 0.272 0.000 3.191 293 I HA 0.936 5.097 4.170 -0.015 0.000 0.313 293 I C -0.250 175.772 176.117 -0.157 0.000 1.193 293 I CA -1.181 60.208 61.300 0.148 0.000 0.968 293 I CB 1.887 39.947 38.000 0.100 0.000 1.262 293 I HN 0.536 nan 8.210 nan 0.000 0.456 294 G N 1.153 109.834 108.800 -0.199 0.000 2.488 294 G HA2 0.373 4.324 3.960 -0.015 0.000 0.318 294 G HA3 0.373 4.324 3.960 -0.015 0.000 0.318 294 G C 0.055 174.862 174.900 -0.155 0.000 1.188 294 G CA -0.750 44.052 45.100 -0.497 0.000 0.944 294 G HN 0.809 nan 8.290 nan 0.000 0.495 295 K N -0.397 119.921 120.400 -0.136 0.000 2.152 295 K HA -0.102 4.209 4.320 -0.015 0.000 0.206 295 K C 1.426 178.102 176.600 0.127 0.000 1.048 295 K CA 1.411 57.675 56.287 -0.037 0.000 0.933 295 K CB 0.095 32.490 32.500 -0.175 0.000 0.721 295 K HN 0.364 nan 8.250 nan 0.000 0.447 296 D N 0.741 121.274 120.400 0.223 0.000 2.350 296 D HA -0.092 4.539 4.640 -0.015 0.000 0.216 296 D C 1.449 177.900 176.300 0.251 0.000 0.968 296 D CA 0.891 55.043 54.000 0.254 0.000 0.894 296 D CB 0.085 41.043 40.800 0.263 0.000 0.909 296 D HN 0.459 nan 8.370 nan 0.000 0.520 297 I N -3.605 117.100 120.570 0.224 0.000 4.009 297 I HA 0.145 4.306 4.170 -0.015 0.000 0.331 297 I C 1.240 177.469 176.117 0.186 0.000 1.462 297 I CA -0.150 61.304 61.300 0.257 0.000 1.117 297 I CB 0.462 38.614 38.000 0.254 0.000 1.091 297 I HN -0.334 nan 8.210 nan 0.000 0.410 298 V N 0.983 120.993 119.914 0.160 0.000 2.490 298 V HA -0.296 3.815 4.120 -0.015 0.000 0.250 298 V C 2.356 178.467 176.094 0.029 0.000 1.061 298 V CA 2.208 64.594 62.300 0.144 0.000 1.064 298 V CB -0.885 31.068 31.823 0.217 0.000 0.670 298 V HN 0.630 nan 8.190 nan 0.000 0.461 299 Y N 0.234 120.315 120.300 -0.364 0.000 2.145 299 Y HA -0.232 4.308 4.550 -0.017 0.000 0.286 299 Y C 2.147 177.451 175.900 -0.993 0.000 1.145 299 Y CA 1.732 59.189 58.100 -1.073 0.000 1.148 299 Y CB -0.402 37.087 38.460 -1.618 0.000 0.981 299 Y HN 0.271 nan 8.280 nan 0.000 0.507 300 F N -1.158 118.503 119.950 -0.481 0.000 2.146 300 F HA -0.228 4.288 4.527 -0.019 0.000 0.298 300 F C 2.117 177.805 175.800 -0.186 0.000 1.096 300 F CA 0.861 58.594 58.000 -0.444 0.000 1.275 300 F CB -0.578 37.954 39.000 -0.780 0.000 1.008 300 F HN 0.008 nan 8.300 nan 0.000 0.480 301 L N -0.401 120.865 121.223 0.071 0.000 2.418 301 L HA -0.002 4.329 4.340 -0.015 0.000 0.218 301 L C 2.278 179.309 176.870 0.268 0.000 1.125 301 L CA 1.493 56.423 54.840 0.150 0.000 0.835 301 L CB -1.278 40.826 42.059 0.076 0.000 0.953 301 L HN 0.292 nan 8.230 nan 0.000 0.454 302 S N -2.124 113.655 115.700 0.132 0.000 2.497 302 S HA 0.144 4.605 4.470 -0.015 0.000 0.218 302 S C 1.611 176.299 174.600 0.147 0.000 1.023 302 S CA -0.160 58.189 58.200 0.248 0.000 0.913 302 S CB 0.384 63.665 63.200 0.136 0.000 0.800 302 S HN 0.277 nan 8.310 nan 0.000 0.505 303 L N -1.057 120.066 121.223 -0.168 0.000 2.670 303 L HA 0.433 4.764 4.340 -0.015 0.000 0.177 303 L C 2.150 178.973 176.870 -0.079 0.000 1.181 303 L CA 0.257 54.940 54.840 -0.263 0.000 0.856 303 L CB -0.681 40.883 42.059 -0.825 0.000 1.205 303 L HN 0.173 nan 8.230 nan 0.000 0.506 304 F N -0.133 119.731 119.950 -0.144 0.000 2.069 304 F HA -0.355 4.166 4.527 -0.010 0.000 0.298 304 F C 2.538 178.393 175.800 0.092 0.000 1.113 304 F CA 1.664 59.632 58.000 -0.054 0.000 1.214 304 F CB -0.435 38.327 39.000 -0.397 0.000 0.978 304 F HN 0.296 nan 8.300 nan 0.000 0.474 305 W N 2.681 124.045 121.300 0.106 0.000 2.332 305 W HA -0.187 4.462 4.660 -0.020 0.000 0.321 305 W C -1.050 175.449 176.519 -0.033 0.000 1.219 305 W CA 1.373 58.744 57.345 0.044 0.000 1.277 305 W CB -1.546 27.947 29.460 0.054 0.000 1.161 305 W HN -0.038 nan 8.180 nan 0.000 0.476 306 P HA -0.152 nan 4.420 nan 0.000 0.217 306 P C 1.524 178.621 177.300 -0.339 0.000 1.150 306 P CA 2.991 65.871 63.100 -0.366 0.000 0.832 306 P CB -0.495 30.975 31.700 -0.383 0.000 0.787 307 A N -1.030 121.627 122.820 -0.271 0.000 1.898 307 A HA -0.182 4.130 4.320 -0.015 0.000 0.216 307 A C 2.169 179.361 177.584 -0.654 0.000 1.181 307 A CA 1.755 53.404 52.037 -0.646 0.000 0.620 307 A CB -1.424 17.265 19.000 -0.519 0.000 0.819 307 A HN 0.094 nan 8.150 nan 0.000 0.442 308 M N -0.581 118.792 119.600 -0.379 0.000 2.086 308 M HA -0.122 4.349 4.480 -0.015 0.000 0.261 308 M C 2.110 178.255 176.300 -0.259 0.000 1.067 308 M CA 1.452 56.506 55.300 -0.409 0.000 1.116 308 M CB -0.522 31.928 32.600 -0.250 0.000 1.348 308 M HN 0.370 nan 8.290 nan 0.000 0.407 309 L N -0.484 120.531 121.223 -0.348 0.000 2.017 309 L HA -0.215 4.117 4.340 -0.015 0.000 0.208 309 L C 2.485 179.318 176.870 -0.061 0.000 1.073 309 L CA 1.366 56.063 54.840 -0.238 0.000 0.745 309 L CB -0.667 41.110 42.059 -0.471 0.000 0.894 309 L HN 0.286 nan 8.230 nan 0.000 0.432 310 E N 0.568 120.689 120.200 -0.131 0.000 2.058 310 E HA -0.195 4.147 4.350 -0.015 0.000 0.194 310 E C 2.103 178.790 176.600 0.146 0.000 0.997 310 E CA 1.547 57.953 56.400 0.009 0.000 0.801 310 E CB -0.358 29.381 29.700 0.064 0.000 0.746 310 E HN 0.356 nan 8.360 nan 0.000 0.450 311 G N -0.815 108.064 108.800 0.131 0.000 2.509 311 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.218 311 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.218 311 G C 1.277 176.369 174.900 0.320 0.000 1.124 311 G CA 0.954 46.252 45.100 0.331 0.000 0.776 311 G HN 0.373 nan 8.290 nan 0.000 0.547 312 S N -0.879 114.940 115.700 0.197 0.000 2.602 312 S HA 0.212 4.673 4.470 -0.015 0.000 0.240 312 S C 0.658 175.278 174.600 0.034 0.000 0.992 312 S CA 0.082 58.395 58.200 0.189 0.000 0.971 312 S CB -0.049 63.325 63.200 0.289 0.000 0.855 312 S HN 0.240 nan 8.310 nan 0.000 0.481 313 N N 0.099 118.808 118.700 0.016 0.000 2.754 313 N HA -0.149 4.582 4.740 -0.015 0.000 0.248 313 N C -1.150 174.201 175.510 -0.265 0.000 1.093 313 N CA 0.582 53.562 53.050 -0.117 0.000 0.699 313 N CB -1.992 36.396 38.487 -0.165 0.000 1.016 313 N HN 0.636 nan 8.380 nan 0.000 0.552 314 F N -0.176 119.778 119.950 0.007 0.000 2.556 314 F HA 0.582 5.086 4.527 -0.040 0.000 0.327 314 F C 1.133 176.908 175.800 -0.041 0.000 1.059 314 F CA -1.118 56.897 58.000 0.025 0.000 0.953 314 F CB 0.920 39.951 39.000 0.051 0.000 1.227 314 F HN -0.033 nan 8.300 nan 0.000 0.478 315 R N 1.061 121.674 120.500 0.188 0.000 2.679 315 R HA 0.433 4.764 4.340 -0.015 0.000 0.269 315 R C -1.295 174.935 176.300 -0.118 0.000 1.076 315 R CA -0.506 55.578 56.100 -0.027 0.000 1.160 315 R CB 0.195 30.430 30.300 -0.109 0.000 1.054 315 R HN 0.530 nan 8.270 nan 0.000 0.507 316 K N 1.131 121.386 120.400 -0.243 0.000 2.211 316 K HA 0.448 4.759 4.320 -0.015 0.000 0.237 316 K C -2.385 174.004 176.600 -0.352 0.000 1.002 316 K CA -2.279 53.788 56.287 -0.366 0.000 0.885 316 K CB 1.102 33.303 32.500 -0.498 0.000 1.136 316 K HN 0.455 nan 8.250 nan 0.000 0.448 317 P HA 0.002 nan 4.420 nan 0.000 0.265 317 P C -0.243 176.947 177.300 -0.184 0.000 1.193 317 P CA 0.362 63.340 63.100 -0.204 0.000 0.765 317 P CB 0.696 32.457 31.700 0.102 0.000 0.823 318 S N 0.994 116.501 115.700 -0.323 0.000 2.406 318 S HA -0.030 4.432 4.470 -0.015 0.000 0.228 318 S C 0.834 175.437 174.600 0.004 0.000 1.020 318 S CA 1.124 59.183 58.200 -0.235 0.000 0.965 318 S CB -0.365 62.503 63.200 -0.553 0.000 0.798 318 S HN 0.580 nan 8.310 nan 0.000 0.488 319 N N -0.861 117.795 118.700 -0.072 0.000 3.127 319 N HA 0.361 5.092 4.740 -0.015 0.000 0.239 319 N C -2.226 173.117 175.510 -0.279 0.000 1.407 319 N CA -0.439 52.579 53.050 -0.053 0.000 0.891 319 N CB 0.822 39.257 38.487 -0.087 0.000 1.447 319 N HN -0.012 nan 8.380 nan 0.000 0.507 320 L N 1.654 122.707 121.223 -0.283 0.000 2.341 320 L HA 0.566 4.897 4.340 -0.015 0.000 0.278 320 L C -0.754 175.915 176.870 -0.336 0.000 1.005 320 L CA -0.667 54.017 54.840 -0.260 0.000 0.818 320 L CB 1.504 43.551 42.059 -0.019 0.000 1.259 320 L HN 0.448 nan 8.230 nan 0.000 0.418 321 F N 2.998 122.749 119.950 -0.332 0.000 2.347 321 F HA 0.431 4.951 4.527 -0.012 0.000 0.366 321 F C 0.006 175.652 175.800 -0.257 0.000 1.107 321 F CA -1.108 56.605 58.000 -0.479 0.000 1.058 321 F CB 1.732 40.070 39.000 -1.103 0.000 1.236 321 F HN 0.100 nan 8.300 nan 0.000 0.456 322 V N 2.899 122.808 119.914 -0.009 0.000 2.472 322 V HA 0.307 4.418 4.120 -0.015 0.000 0.290 322 V C -0.283 175.780 176.094 -0.052 0.000 1.037 322 V CA -0.716 61.545 62.300 -0.065 0.000 0.908 322 V CB 1.246 33.004 31.823 -0.108 0.000 0.985 322 V HN 0.732 nan 8.190 nan 0.000 0.454 323 H N 1.654 120.722 119.070 -0.003 0.000 2.710 323 H HA 0.868 5.415 4.556 -0.015 0.000 0.361 323 H C 0.197 175.488 175.328 -0.063 0.000 1.175 323 H CA -0.283 55.742 56.048 -0.040 0.000 1.206 323 H CB 1.423 31.178 29.762 -0.010 0.000 1.750 323 H HN 0.716 nan 8.280 nan 0.000 0.553 324 G N -0.231 108.612 108.800 0.072 0.000 2.525 324 G HA2 0.243 4.195 3.960 -0.015 0.000 0.287 324 G HA3 0.243 4.195 3.960 -0.015 0.000 0.287 324 G C -0.825 174.173 174.900 0.162 0.000 1.350 324 G CA -1.036 44.028 45.100 -0.061 0.000 1.039 324 G HN 0.624 nan 8.290 nan 0.000 0.513 325 Y N -1.658 118.693 120.300 0.084 0.000 2.298 325 Y HA 0.371 4.911 4.550 -0.015 0.000 0.329 325 Y C 0.634 176.560 175.900 0.044 0.000 1.293 325 Y CA -0.999 57.149 58.100 0.080 0.000 1.388 325 Y CB 1.249 39.740 38.460 0.050 0.000 1.309 325 Y HN 0.063 nan 8.280 nan 0.000 0.544 326 V N 1.268 121.305 119.914 0.206 0.000 2.472 326 V HA 0.363 4.474 4.120 -0.015 0.000 0.290 326 V C 0.000 176.161 176.094 0.111 0.000 1.037 326 V CA -0.635 61.722 62.300 0.096 0.000 0.908 326 V CB 1.495 33.343 31.823 0.042 0.000 0.985 326 V HN 0.899 nan 8.190 nan 0.000 0.454 327 T N 1.207 115.827 114.554 0.110 0.000 2.916 327 T HA 0.805 5.146 4.350 -0.015 0.000 0.292 327 T C -0.930 173.828 174.700 0.097 0.000 1.055 327 T CA -0.776 61.383 62.100 0.098 0.000 1.009 327 T CB 1.906 70.834 68.868 0.100 0.000 1.118 327 T HN 0.304 nan 8.240 nan 0.000 0.497 328 V N 2.858 122.819 119.914 0.078 0.000 2.487 328 V HA 0.443 4.554 4.120 -0.015 0.000 0.298 328 V C -0.157 175.976 176.094 0.064 0.000 1.028 328 V CA -0.967 61.372 62.300 0.066 0.000 0.860 328 V CB 1.019 32.876 31.823 0.056 0.000 0.991 328 V HN 1.065 nan 8.190 nan 0.000 0.427 329 N N 3.890 122.629 118.700 0.066 0.000 2.725 329 N HA -0.217 4.515 4.740 -0.015 0.000 0.249 329 N C 1.170 176.721 175.510 0.068 0.000 1.103 329 N CA 1.706 54.797 53.050 0.067 0.000 0.707 329 N CB -1.167 37.354 38.487 0.057 0.000 1.043 329 N HN 1.553 nan 8.380 nan 0.000 0.553 330 G N -2.624 106.222 108.800 0.077 0.000 2.225 330 G HA2 -0.068 3.883 3.960 -0.015 0.000 0.254 330 G HA3 -0.068 3.883 3.960 -0.015 0.000 0.254 330 G C 0.176 175.115 174.900 0.064 0.000 0.988 330 G CA 0.853 45.996 45.100 0.071 0.000 0.625 330 G HN 1.283 nan 8.290 nan 0.000 0.527 331 A N -0.668 122.189 122.820 0.061 0.000 2.387 331 A HA 0.861 5.172 4.320 -0.015 0.000 0.303 331 A C 0.160 177.776 177.584 0.053 0.000 1.145 331 A CA 0.349 52.418 52.037 0.053 0.000 0.801 331 A CB 1.198 20.223 19.000 0.042 0.000 1.342 331 A HN 1.012 nan 8.150 nan 0.000 0.440 332 K N 0.804 121.228 120.400 0.040 0.000 2.469 332 K HA 0.165 4.476 4.320 -0.015 0.000 0.274 332 K C 0.080 176.697 176.600 0.029 0.000 0.983 332 K CA 0.624 56.924 56.287 0.022 0.000 0.974 332 K CB -0.185 32.307 32.500 -0.013 0.000 0.913 332 K HN 0.618 nan 8.250 nan 0.000 0.493 333 M N 2.463 122.087 119.600 0.040 0.000 2.248 333 M HA -0.056 4.415 4.480 -0.015 0.000 0.343 333 M C 0.044 176.388 176.300 0.073 0.000 1.243 333 M CA 0.729 56.083 55.300 0.091 0.000 1.025 333 M CB 0.416 33.123 32.600 0.178 0.000 1.759 333 M HN 0.619 nan 8.290 nan 0.000 0.452 334 S N 2.623 118.375 115.700 0.087 0.000 2.596 334 S HA 0.304 4.765 4.470 -0.015 0.000 0.318 334 S C 0.624 175.274 174.600 0.083 0.000 1.097 334 S CA -0.855 57.374 58.200 0.048 0.000 1.080 334 S CB 1.042 64.262 63.200 0.033 0.000 0.991 334 S HN 0.759 nan 8.310 nan 0.000 0.471 335 K N 2.181 122.605 120.400 0.040 0.000 2.057 335 K HA -0.088 4.223 4.320 -0.015 0.000 0.207 335 K C 2.276 178.909 176.600 0.056 0.000 1.049 335 K CA 1.708 58.038 56.287 0.071 0.000 0.931 335 K CB -0.212 32.270 32.500 -0.031 0.000 0.714 335 K HN 0.776 nan 8.250 nan 0.000 0.440 336 S N 1.119 116.833 115.700 0.023 0.000 2.399 336 S HA -0.121 4.340 4.470 -0.015 0.000 0.231 336 S C 1.856 176.475 174.600 0.031 0.000 1.022 336 S CA 0.795 59.008 58.200 0.021 0.000 0.983 336 S CB -0.180 63.025 63.200 0.008 0.000 0.803 336 S HN 0.248 nan 8.310 nan 0.000 0.480 337 R N 0.793 121.316 120.500 0.039 0.000 2.297 337 R HA 0.252 4.583 4.340 -0.015 0.000 0.197 337 R C 1.421 177.751 176.300 0.049 0.000 0.943 337 R CA 0.409 56.533 56.100 0.040 0.000 1.038 337 R CB -0.247 30.077 30.300 0.039 0.000 0.957 337 R HN 0.607 nan 8.270 nan 0.000 0.484 338 G N 1.327 110.167 108.800 0.067 0.000 2.147 338 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.244 338 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.244 338 G C 0.691 175.638 174.900 0.079 0.000 1.005 338 G CA 0.785 45.929 45.100 0.073 0.000 0.713 338 G HN 0.453 nan 8.290 nan 0.000 0.515 339 T N -2.879 111.734 114.554 0.098 0.000 3.069 339 T HA 0.443 4.784 4.350 -0.015 0.000 0.252 339 T C 0.705 175.480 174.700 0.126 0.000 1.053 339 T CA 0.180 62.335 62.100 0.092 0.000 0.964 339 T CB 0.200 69.114 68.868 0.076 0.000 1.005 339 T HN 0.822 nan 8.240 nan 0.000 0.532 340 F N 3.087 123.045 119.950 0.014 0.000 2.462 340 F HA 0.579 5.096 4.527 -0.015 0.000 0.354 340 F C -0.604 175.228 175.800 0.052 0.000 1.192 340 F CA -2.660 55.340 58.000 0.001 0.000 1.173 340 F CB -0.329 38.661 39.000 -0.016 0.000 1.402 340 F HN 0.057 nan 8.300 nan 0.000 0.595 341 I N 6.239 126.640 120.570 -0.282 0.000 2.336 341 I HA 0.251 4.412 4.170 -0.015 0.000 0.292 341 I C -0.011 175.971 176.117 -0.226 0.000 0.991 341 I CA -0.736 60.467 61.300 -0.161 0.000 1.227 341 I CB 1.210 39.244 38.000 0.057 0.000 1.366 341 I HN 0.389 nan 8.210 nan 0.000 0.466 342 K N 3.950 124.268 120.400 -0.136 0.000 2.154 342 K HA 0.418 4.729 4.320 -0.015 0.000 0.264 342 K C 0.952 177.613 176.600 0.101 0.000 1.008 342 K CA -0.325 55.929 56.287 -0.056 0.000 0.937 342 K CB 1.310 33.802 32.500 -0.013 0.000 1.002 342 K HN 0.730 nan 8.250 nan 0.000 0.469 343 A N 1.501 124.371 122.820 0.083 0.000 1.933 343 A HA -0.190 4.121 4.320 -0.015 0.000 0.218 343 A C 2.133 179.933 177.584 0.361 0.000 1.175 343 A CA 2.134 54.307 52.037 0.226 0.000 0.628 343 A CB -0.738 18.287 19.000 0.040 0.000 0.814 343 A HN 0.822 nan 8.150 nan 0.000 0.444 344 S N -0.827 114.981 115.700 0.180 0.000 2.368 344 S HA -0.152 4.309 4.470 -0.015 0.000 0.225 344 S C 1.855 176.549 174.600 0.157 0.000 1.030 344 S CA 1.908 60.192 58.200 0.140 0.000 0.999 344 S CB -1.204 62.031 63.200 0.059 0.000 0.844 344 S HN 0.484 nan 8.310 nan 0.000 0.459 345 T N 1.326 115.985 114.554 0.174 0.000 2.737 345 T HA -0.092 4.249 4.350 -0.015 0.000 0.265 345 T C 1.348 176.225 174.700 0.295 0.000 1.038 345 T CA 1.159 63.375 62.100 0.193 0.000 1.144 345 T CB -0.594 68.373 68.868 0.166 0.000 0.866 345 T HN 0.626 nan 8.240 nan 0.000 0.434 346 W N 2.131 123.545 121.300 0.189 0.000 2.318 346 W HA -0.154 4.498 4.660 -0.014 0.000 0.313 346 W C 1.562 178.205 176.519 0.207 0.000 1.221 346 W CA 1.124 58.619 57.345 0.251 0.000 1.266 346 W CB -0.714 28.938 29.460 0.320 0.000 1.150 346 W HN 0.255 nan 8.180 nan 0.000 0.496 347 L N 1.190 122.592 121.223 0.299 0.000 2.353 347 L HA -0.247 4.085 4.340 -0.015 0.000 0.220 347 L C 1.989 178.800 176.870 -0.099 0.000 1.133 347 L CA 0.951 55.824 54.840 0.056 0.000 0.798 347 L CB -0.941 41.117 42.059 -0.002 0.000 0.922 347 L HN -0.017 nan 8.230 nan 0.000 0.445 348 N N -1.118 117.501 118.700 -0.134 0.000 2.409 348 N HA -0.101 4.631 4.740 -0.015 0.000 0.179 348 N C 1.596 176.750 175.510 -0.593 0.000 1.032 348 N CA 0.948 53.801 53.050 -0.329 0.000 0.898 348 N CB 0.010 38.270 38.487 -0.380 0.000 0.971 348 N HN 0.514 nan 8.380 nan 0.000 0.441 349 H N -1.780 117.035 119.070 -0.425 0.000 2.481 349 H HA 0.236 4.783 4.556 -0.015 0.000 0.291 349 H C 0.085 174.788 175.328 -1.042 0.000 1.009 349 H CA 0.329 55.918 56.048 -0.765 0.000 1.282 349 H CB 0.642 29.832 29.762 -0.952 0.000 1.457 349 H HN 0.029 nan 8.280 nan 0.000 0.525 350 F N 1.304 121.016 119.950 -0.397 0.000 2.640 350 F HA 0.205 4.723 4.527 -0.015 0.000 0.324 350 F C 0.098 175.827 175.800 -0.118 0.000 1.077 350 F CA -1.373 56.444 58.000 -0.305 0.000 0.965 350 F CB 1.312 40.016 39.000 -0.494 0.000 1.351 350 F HN -0.035 nan 8.300 nan 0.000 0.487 351 D N 0.583 121.156 120.400 0.289 0.000 2.423 351 D HA 0.378 5.010 4.640 -0.015 0.000 0.255 351 D C 0.671 177.197 176.300 0.376 0.000 1.174 351 D CA -0.363 53.764 54.000 0.211 0.000 1.008 351 D CB 0.968 41.850 40.800 0.136 0.000 1.101 351 D HN 0.553 nan 8.370 nan 0.000 0.516 352 A N 0.313 123.223 122.820 0.150 0.000 1.897 352 A HA -0.159 4.152 4.320 -0.015 0.000 0.215 352 A C 1.664 179.460 177.584 0.354 0.000 1.181 352 A CA 1.409 53.513 52.037 0.111 0.000 0.620 352 A CB -0.665 18.270 19.000 -0.108 0.000 0.821 352 A HN 0.582 nan 8.150 nan 0.000 0.443 353 D N 0.430 121.027 120.400 0.330 0.000 2.158 353 D HA -0.164 4.468 4.640 -0.015 0.000 0.197 353 D C 2.483 179.042 176.300 0.431 0.000 0.995 353 D CA 1.840 56.052 54.000 0.352 0.000 0.846 353 D CB -0.330 40.685 40.800 0.358 0.000 0.941 353 D HN 0.588 nan 8.370 nan 0.000 0.456 354 S N 0.280 116.314 115.700 0.556 0.000 2.359 354 S HA -0.176 4.285 4.470 -0.015 0.000 0.224 354 S C 2.025 177.033 174.600 0.679 0.000 1.035 354 S CA 0.771 59.353 58.200 0.637 0.000 1.018 354 S CB -0.629 63.017 63.200 0.744 0.000 0.876 354 S HN 0.214 nan 8.310 nan 0.000 0.448 355 L N 1.727 123.258 121.223 0.514 0.000 2.109 355 L HA 0.172 4.504 4.340 -0.015 0.000 0.207 355 L C 2.670 179.527 176.870 -0.021 0.000 1.086 355 L CA 1.396 56.213 54.840 -0.038 0.000 0.760 355 L CB -0.601 41.087 42.059 -0.619 0.000 0.910 355 L HN 0.191 nan 8.230 nan 0.000 0.437 356 R N -1.810 118.809 120.500 0.198 0.000 2.083 356 R HA -0.246 4.085 4.340 -0.015 0.000 0.237 356 R C 2.265 178.709 176.300 0.241 0.000 1.137 356 R CA 2.050 58.285 56.100 0.224 0.000 0.951 356 R CB -0.825 29.623 30.300 0.248 0.000 0.851 356 R HN 0.411 nan 8.270 nan 0.000 0.434 357 Y N 0.240 120.655 120.300 0.192 0.000 2.114 357 Y HA -0.307 4.235 4.550 -0.015 0.000 0.284 357 Y C 2.179 178.204 175.900 0.208 0.000 1.143 357 Y CA 1.463 59.666 58.100 0.172 0.000 1.135 357 Y CB -0.643 37.897 38.460 0.134 0.000 0.980 357 Y HN 0.045 nan 8.280 nan 0.000 0.499 358 Y N -0.406 119.947 120.300 0.089 0.000 2.128 358 Y HA -0.368 4.173 4.550 -0.015 0.000 0.284 358 Y C 2.332 178.274 175.900 0.071 0.000 1.154 358 Y CA 2.239 60.370 58.100 0.053 0.000 1.149 358 Y CB -0.981 37.631 38.460 0.252 0.000 0.976 358 Y HN 0.289 nan 8.280 nan 0.000 0.505 359 Y N -0.948 119.462 120.300 0.183 0.000 2.145 359 Y HA -0.316 4.226 4.550 -0.014 0.000 0.286 359 Y C 2.558 178.480 175.900 0.035 0.000 1.145 359 Y CA 1.115 59.275 58.100 0.100 0.000 1.148 359 Y CB -0.482 38.030 38.460 0.087 0.000 0.981 359 Y HN 0.086 nan 8.280 nan 0.000 0.507 360 T N -0.036 114.644 114.554 0.209 0.000 2.788 360 T HA -0.220 4.121 4.350 -0.015 0.000 0.268 360 T C 2.003 176.745 174.700 0.068 0.000 1.044 360 T CA 1.134 63.360 62.100 0.210 0.000 1.139 360 T CB -0.454 68.472 68.868 0.098 0.000 0.867 360 T HN 0.453 nan 8.240 nan 0.000 0.454 361 A N 1.148 123.832 122.820 -0.227 0.000 2.067 361 A HA -0.056 4.256 4.320 -0.015 0.000 0.219 361 A C 2.222 179.701 177.584 -0.176 0.000 1.158 361 A CA 1.098 52.958 52.037 -0.295 0.000 0.661 361 A CB -0.137 18.520 19.000 -0.571 0.000 0.801 361 A HN 0.211 nan 8.150 nan 0.000 0.452 362 K N -0.825 119.495 120.400 -0.133 0.000 2.334 362 K HA 0.297 4.608 4.320 -0.015 0.000 0.195 362 K C 0.366 176.955 176.600 -0.019 0.000 1.045 362 K CA -0.044 56.194 56.287 -0.080 0.000 1.004 362 K CB -0.170 32.295 32.500 -0.057 0.000 0.837 362 K HN 0.429 nan 8.250 nan 0.000 0.510 363 L N 2.014 123.257 121.223 0.033 0.000 2.461 363 L HA 0.000 4.332 4.340 -0.015 0.000 0.272 363 L C 0.857 177.695 176.870 -0.054 0.000 1.197 363 L CA 0.037 54.871 54.840 -0.010 0.000 0.836 363 L CB 0.727 42.796 42.059 0.017 0.000 1.105 363 L HN 0.139 nan 8.230 nan 0.000 0.477 364 S N -0.965 114.652 115.700 -0.138 0.000 2.840 364 S HA 0.295 4.756 4.470 -0.015 0.000 0.307 364 S C 0.337 174.804 174.600 -0.222 0.000 1.180 364 S CA -0.049 58.060 58.200 -0.151 0.000 0.846 364 S CB 1.367 64.504 63.200 -0.105 0.000 1.233 364 S HN 0.553 nan 8.310 nan 0.000 0.548 365 S N -0.533 115.049 115.700 -0.196 0.000 2.593 365 S HA 0.265 4.726 4.470 -0.015 0.000 0.217 365 S C 0.601 175.098 174.600 -0.171 0.000 0.966 365 S CA -0.542 57.526 58.200 -0.220 0.000 0.914 365 S CB -0.497 62.586 63.200 -0.196 0.000 0.776 365 S HN 0.621 nan 8.310 nan 0.000 0.523 366 R N 0.733 121.148 120.500 -0.141 0.000 2.549 366 R HA 0.523 4.854 4.340 -0.015 0.000 0.259 366 R C 1.104 177.335 176.300 -0.115 0.000 1.095 366 R CA -0.275 55.752 56.100 -0.122 0.000 1.148 366 R CB 0.457 30.694 30.300 -0.105 0.000 1.181 366 R HN 0.409 nan 8.270 nan 0.000 0.571 367 I N -2.316 118.182 120.570 -0.119 0.000 3.904 367 I HA 0.222 4.383 4.170 -0.015 0.000 0.333 367 I C -0.571 175.468 176.117 -0.130 0.000 1.361 367 I CA -0.390 60.835 61.300 -0.125 0.000 1.116 367 I CB 0.080 37.986 38.000 -0.157 0.000 1.028 367 I HN 0.178 nan 8.210 nan 0.000 0.398 368 D N 2.966 123.303 120.400 -0.105 0.000 2.400 368 D HA 0.053 4.684 4.640 -0.015 0.000 0.238 368 D C -0.113 176.146 176.300 -0.069 0.000 1.157 368 D CA 0.310 54.255 54.000 -0.092 0.000 0.889 368 D CB 0.784 41.543 40.800 -0.068 0.000 1.199 368 D HN 0.214 nan 8.370 nan 0.000 0.436 369 D N 0.556 120.924 120.400 -0.054 0.000 2.400 369 D HA 0.091 4.723 4.640 -0.015 0.000 0.238 369 D C 0.290 176.602 176.300 0.021 0.000 1.157 369 D CA 0.136 54.136 54.000 0.001 0.000 0.889 369 D CB 0.840 41.669 40.800 0.049 0.000 1.199 369 D HN 0.134 nan 8.370 nan 0.000 0.436 370 I N 1.675 122.265 120.570 0.034 0.000 2.339 370 I HA 0.134 4.295 4.170 -0.015 0.000 0.290 370 I C 0.065 176.246 176.117 0.107 0.000 0.994 370 I CA -0.606 60.718 61.300 0.041 0.000 1.191 370 I CB 1.220 39.193 38.000 -0.044 0.000 1.343 370 I HN 0.201 nan 8.210 nan 0.000 0.458 371 D N 5.921 126.414 120.400 0.155 0.000 2.280 371 D HA 0.321 4.952 4.640 -0.015 0.000 0.236 371 D C -0.752 175.738 176.300 0.316 0.000 1.082 371 D CA -0.411 53.704 54.000 0.192 0.000 0.834 371 D CB 1.241 42.132 40.800 0.153 0.000 1.100 371 D HN 0.275 nan 8.370 nan 0.000 0.486 372 L N 5.306 126.672 121.223 0.238 0.000 2.315 372 L HA 0.356 4.687 4.340 -0.015 0.000 0.278 372 L C -0.655 176.227 176.870 0.019 0.000 1.088 372 L CA -0.358 54.547 54.840 0.108 0.000 0.899 372 L CB 0.023 42.077 42.059 -0.009 0.000 1.277 372 L HN 0.348 nan 8.230 nan 0.000 0.431 373 N N 4.601 123.353 118.700 0.087 0.000 2.408 373 N HA 0.102 4.833 4.740 -0.015 0.000 0.257 373 N C 0.949 176.477 175.510 0.030 0.000 1.064 373 N CA -0.171 52.935 53.050 0.092 0.000 0.952 373 N CB 0.997 39.586 38.487 0.171 0.000 1.093 373 N HN 0.750 nan 8.380 nan 0.000 0.490 374 L N 2.562 123.802 121.223 0.027 0.000 2.079 374 L HA -0.138 4.193 4.340 -0.015 0.000 0.210 374 L C 2.186 179.144 176.870 0.146 0.000 1.081 374 L CA 1.008 55.886 54.840 0.063 0.000 0.752 374 L CB -0.165 41.928 42.059 0.057 0.000 0.896 374 L HN 0.563 nan 8.230 nan 0.000 0.433 375 E N 0.047 120.318 120.200 0.118 0.000 2.072 375 E HA -0.257 4.084 4.350 -0.015 0.000 0.191 375 E C 1.715 178.396 176.600 0.135 0.000 0.985 375 E CA 1.596 58.065 56.400 0.115 0.000 0.801 375 E CB -0.155 29.601 29.700 0.093 0.000 0.750 375 E HN 0.471 nan 8.360 nan 0.000 0.452 376 D N -0.104 120.398 120.400 0.170 0.000 2.178 376 D HA -0.157 4.475 4.640 -0.015 0.000 0.202 376 D C 1.795 178.284 176.300 0.315 0.000 0.974 376 D CA 0.473 54.615 54.000 0.238 0.000 0.841 376 D CB -0.171 40.815 40.800 0.310 0.000 0.953 376 D HN 0.054 nan 8.370 nan 0.000 0.478 377 F N 0.498 120.471 119.950 0.038 0.000 2.095 377 F HA -0.187 4.331 4.527 -0.014 0.000 0.298 377 F C 2.003 177.829 175.800 0.044 0.000 1.104 377 F CA 1.254 59.195 58.000 -0.098 0.000 1.232 377 F CB -0.635 38.124 39.000 -0.403 0.000 0.987 377 F HN -0.097 nan 8.300 nan 0.000 0.475 378 V N 0.721 120.554 119.914 -0.135 0.000 2.295 378 V HA -0.294 3.817 4.120 -0.015 0.000 0.246 378 V C 2.542 178.575 176.094 -0.101 0.000 1.049 378 V CA 2.065 64.243 62.300 -0.204 0.000 1.024 378 V CB -0.812 31.006 31.823 -0.008 0.000 0.648 378 V HN 0.364 nan 8.190 nan 0.000 0.447 379 Q N -0.214 119.590 119.800 0.008 0.000 2.084 379 Q HA -0.213 4.118 4.340 -0.015 0.000 0.202 379 Q C 2.366 178.395 176.000 0.049 0.000 0.978 379 Q CA 1.764 57.590 55.803 0.038 0.000 0.844 379 Q CB -0.445 28.336 28.738 0.072 0.000 0.898 379 Q HN 0.580 nan 8.270 nan 0.000 0.426 380 R N 0.139 120.701 120.500 0.103 0.000 2.075 380 R HA -0.069 4.262 4.340 -0.015 0.000 0.232 380 R C 2.290 178.657 176.300 0.111 0.000 1.126 380 R CA 0.948 57.141 56.100 0.156 0.000 0.963 380 R CB 0.039 30.508 30.300 0.282 0.000 0.858 380 R HN 0.058 nan 8.270 nan 0.000 0.435 381 V N 1.861 121.778 119.914 0.006 0.000 2.295 381 V HA -0.258 3.854 4.120 -0.015 0.000 0.246 381 V C 1.837 177.883 176.094 -0.080 0.000 1.049 381 V CA 1.888 64.140 62.300 -0.080 0.000 1.024 381 V CB -0.573 31.089 31.823 -0.269 0.000 0.648 381 V HN 0.414 nan 8.190 nan 0.000 0.447 382 N N 0.460 119.129 118.700 -0.053 0.000 2.142 382 N HA -0.085 4.646 4.740 -0.015 0.000 0.186 382 N C 1.867 177.371 175.510 -0.011 0.000 1.023 382 N CA 1.661 54.704 53.050 -0.012 0.000 0.852 382 N CB -0.484 38.001 38.487 -0.003 0.000 0.998 382 N HN 0.489 nan 8.380 nan 0.000 0.424 383 A N 1.028 123.848 122.820 -0.001 0.000 1.873 383 A HA -0.105 4.206 4.320 -0.015 0.000 0.215 383 A C 1.732 179.314 177.584 -0.004 0.000 1.186 383 A CA 1.565 53.609 52.037 0.011 0.000 0.616 383 A CB -0.273 18.747 19.000 0.034 0.000 0.823 383 A HN 0.119 nan 8.150 nan 0.000 0.442 384 D N -0.396 119.987 120.400 -0.028 0.000 2.197 384 D HA -0.006 4.625 4.640 -0.015 0.000 0.212 384 D C 1.936 178.112 176.300 -0.207 0.000 0.963 384 D CA 0.754 54.706 54.000 -0.079 0.000 0.864 384 D CB -0.191 40.589 40.800 -0.034 0.000 1.009 384 D HN 0.291 nan 8.370 nan 0.000 0.479 385 I N 0.749 121.114 120.570 -0.342 0.000 2.206 385 I HA -0.117 4.045 4.170 -0.015 0.000 0.239 385 I C 2.522 178.511 176.117 -0.212 0.000 1.078 385 I CA 0.673 61.720 61.300 -0.421 0.000 1.367 385 I CB -1.154 36.413 38.000 -0.721 0.000 1.078 385 I HN -0.110 nan 8.210 nan 0.000 0.413 386 V N 1.458 121.309 119.914 -0.105 0.000 2.307 386 V HA -0.185 3.927 4.120 -0.015 0.000 0.245 386 V C 2.049 178.150 176.094 0.011 0.000 1.045 386 V CA 1.676 63.985 62.300 0.015 0.000 1.024 386 V CB -0.698 31.171 31.823 0.077 0.000 0.651 386 V HN 0.441 nan 8.190 nan 0.000 0.449 387 N N -0.613 118.088 118.700 0.001 0.000 2.424 387 N HA 0.018 4.749 4.740 -0.015 0.000 0.178 387 N C 1.619 177.147 175.510 0.030 0.000 1.060 387 N CA 0.603 53.662 53.050 0.015 0.000 0.901 387 N CB 0.386 38.880 38.487 0.013 0.000 0.979 387 N HN 0.544 nan 8.380 nan 0.000 0.451 388 K N -0.137 120.277 120.400 0.024 0.000 2.266 388 K HA 0.163 4.474 4.320 -0.015 0.000 0.209 388 K C 1.883 178.538 176.600 0.091 0.000 1.065 388 K CA 0.271 56.592 56.287 0.057 0.000 0.946 388 K CB 0.304 32.831 32.500 0.045 0.000 1.069 388 K HN -0.156 nan 8.250 nan 0.000 0.472 389 V N 1.341 121.294 119.914 0.065 0.000 2.283 389 V HA -0.142 3.969 4.120 -0.015 0.000 0.239 389 V C 2.237 178.480 176.094 0.248 0.000 1.035 389 V CA 1.228 63.616 62.300 0.146 0.000 1.018 389 V CB -0.196 31.659 31.823 0.055 0.000 0.658 389 V HN 0.003 nan 8.190 nan 0.000 0.459 390 V N 1.171 121.168 119.914 0.140 0.000 2.490 390 V HA -0.280 3.831 4.120 -0.015 0.000 0.250 390 V C 2.286 178.374 176.094 -0.011 0.000 1.061 390 V CA 2.229 64.583 62.300 0.091 0.000 1.064 390 V CB -1.177 30.676 31.823 0.050 0.000 0.670 390 V HN 0.683 nan 8.190 nan 0.000 0.461 391 N N 0.341 119.062 118.700 0.036 0.000 2.149 391 N HA -0.183 4.548 4.740 -0.015 0.000 0.188 391 N C 1.872 177.402 175.510 0.033 0.000 1.019 391 N CA 1.312 54.381 53.050 0.031 0.000 0.857 391 N CB -0.073 38.444 38.487 0.051 0.000 0.997 391 N HN 0.454 nan 8.380 nan 0.000 0.426 392 L N 0.416 121.684 121.223 0.076 0.000 2.127 392 L HA -0.152 4.179 4.340 -0.015 0.000 0.211 392 L C 2.500 179.352 176.870 -0.029 0.000 1.089 392 L CA 1.255 56.158 54.840 0.105 0.000 0.757 392 L CB -0.344 41.861 42.059 0.243 0.000 0.899 392 L HN 0.254 nan 8.230 nan 0.000 0.434 393 A N -0.320 122.302 122.820 -0.329 0.000 1.887 393 A HA -0.109 4.202 4.320 -0.015 0.000 0.212 393 A C 2.468 179.952 177.584 -0.167 0.000 1.198 393 A CA 1.076 52.810 52.037 -0.505 0.000 0.628 393 A CB -0.551 17.600 19.000 -1.414 0.000 0.847 393 A HN 0.426 nan 8.150 nan 0.000 0.449 394 S N 1.027 116.671 115.700 -0.094 0.000 2.419 394 S HA -0.216 4.246 4.470 -0.015 0.000 0.233 394 S C 1.900 176.487 174.600 -0.022 0.000 1.016 394 S CA 1.281 59.505 58.200 0.040 0.000 0.974 394 S CB -0.501 62.725 63.200 0.044 0.000 0.786 394 S HN 0.750 nan 8.310 nan 0.000 0.492 395 R N 0.766 121.271 120.500 0.009 0.000 2.246 395 R HA 0.252 4.583 4.340 -0.015 0.000 0.199 395 R C 1.140 177.498 176.300 0.096 0.000 0.984 395 R CA 0.744 56.868 56.100 0.041 0.000 1.015 395 R CB -0.318 30.041 30.300 0.098 0.000 0.930 395 R HN 0.322 nan 8.270 nan 0.000 0.475 396 N N 0.847 119.615 118.700 0.113 0.000 2.407 396 N HA 0.116 4.847 4.740 -0.015 0.000 0.182 396 N C 1.535 177.159 175.510 0.190 0.000 1.079 396 N CA 0.824 54.000 53.050 0.210 0.000 0.882 396 N CB 0.531 39.147 38.487 0.216 0.000 1.106 396 N HN 0.240 nan 8.380 nan 0.000 0.461 397 A N 1.218 124.105 122.820 0.111 0.000 1.902 397 A HA -0.011 4.301 4.320 -0.015 0.000 0.217 397 A C 2.286 179.879 177.584 0.014 0.000 1.181 397 A CA 2.026 54.138 52.037 0.125 0.000 0.623 397 A CB -1.227 17.787 19.000 0.024 0.000 0.818 397 A HN 0.302 nan 8.150 nan 0.000 0.443 398 G N -0.864 107.842 108.800 -0.157 0.000 2.491 398 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.218 398 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.218 398 G C 1.453 176.298 174.900 -0.092 0.000 1.180 398 G CA 1.198 46.157 45.100 -0.234 0.000 0.774 398 G HN 0.505 nan 8.290 nan 0.000 0.562 399 F N 0.421 120.422 119.950 0.084 0.000 2.126 399 F HA -0.065 4.453 4.527 -0.015 0.000 0.299 399 F C 2.697 178.659 175.800 0.270 0.000 1.096 399 F CA 0.268 58.361 58.000 0.155 0.000 1.255 399 F CB -0.097 39.028 39.000 0.207 0.000 0.997 399 F HN 0.029 nan 8.300 nan 0.000 0.479 400 I N 0.399 121.246 120.570 0.461 0.000 2.179 400 I HA -0.288 3.873 4.170 -0.015 0.000 0.242 400 I C 1.993 178.298 176.117 0.314 0.000 1.088 400 I CA 1.455 63.020 61.300 0.441 0.000 1.357 400 I CB -1.267 36.913 38.000 0.300 0.000 1.051 400 I HN 0.224 nan 8.210 nan 0.000 0.409 401 N N 1.086 119.900 118.700 0.191 0.000 2.171 401 N HA -0.136 4.595 4.740 -0.015 0.000 0.184 401 N C 1.784 177.328 175.510 0.057 0.000 1.021 401 N CA 1.124 54.237 53.050 0.106 0.000 0.854 401 N CB -0.126 38.386 38.487 0.041 0.000 0.994 401 N HN 0.449 nan 8.380 nan 0.000 0.426 402 K N 0.538 120.961 120.400 0.038 0.000 2.186 402 K HA 0.109 4.421 4.320 -0.015 0.000 0.202 402 K C 1.713 178.273 176.600 -0.067 0.000 1.052 402 K CA 0.667 56.948 56.287 -0.011 0.000 0.965 402 K CB 0.224 32.714 32.500 -0.017 0.000 0.746 402 K HN 0.088 nan 8.250 nan 0.000 0.457 403 R N -0.885 119.537 120.500 -0.129 0.000 2.335 403 R HA 0.154 4.486 4.340 -0.015 0.000 0.210 403 R C 0.314 176.104 176.300 -0.851 0.000 0.892 403 R CA 0.186 55.984 56.100 -0.505 0.000 1.048 403 R CB 0.569 30.461 30.300 -0.681 0.000 1.067 403 R HN 0.060 nan 8.270 nan 0.000 0.524 404 F N 0.623 120.608 119.950 0.058 0.000 2.814 404 F HA 0.249 4.768 4.527 -0.015 0.000 0.326 404 F C -0.294 175.527 175.800 0.035 0.000 1.159 404 F CA -0.731 57.294 58.000 0.043 0.000 1.234 404 F CB 0.624 39.654 39.000 0.049 0.000 1.016 404 F HN -0.128 nan 8.300 nan 0.000 0.510 405 D N 0.523 120.985 120.400 0.103 0.000 2.811 405 D HA -0.222 4.409 4.640 -0.015 0.000 0.231 405 D C 1.593 177.949 176.300 0.093 0.000 1.157 405 D CA 1.358 55.403 54.000 0.075 0.000 0.716 405 D CB -1.313 39.520 40.800 0.055 0.000 1.077 405 D HN 0.719 nan 8.370 nan 0.000 0.428 406 G N -1.581 107.300 108.800 0.136 0.000 2.155 406 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.257 406 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.257 406 G C 0.334 175.297 174.900 0.104 0.000 0.983 406 G CA 0.386 45.564 45.100 0.129 0.000 0.676 406 G HN 0.583 nan 8.290 nan 0.000 0.528 407 V N 1.695 121.682 119.914 0.121 0.000 2.394 407 V HA 0.562 4.674 4.120 -0.015 0.000 0.282 407 V C 1.056 177.188 176.094 0.062 0.000 1.031 407 V CA -0.822 61.522 62.300 0.073 0.000 0.881 407 V CB 1.606 33.469 31.823 0.066 0.000 0.982 407 V HN 0.321 nan 8.190 nan 0.000 0.451 408 L N 3.621 124.869 121.223 0.041 0.000 2.436 408 L HA 0.535 4.866 4.340 -0.015 0.000 0.265 408 L C 1.086 177.932 176.870 -0.040 0.000 1.168 408 L CA -0.239 54.603 54.840 0.004 0.000 0.815 408 L CB 0.645 42.722 42.059 0.031 0.000 1.109 408 L HN 0.788 nan 8.230 nan 0.000 0.462 409 A N 1.650 124.414 122.820 -0.094 0.000 2.536 409 A HA 0.053 4.364 4.320 -0.015 0.000 0.234 409 A C 1.210 178.749 177.584 -0.075 0.000 1.076 409 A CA 0.076 52.049 52.037 -0.107 0.000 0.769 409 A CB 0.143 19.064 19.000 -0.132 0.000 1.020 409 A HN 0.829 nan 8.150 nan 0.000 0.508 410 S N 0.344 116.005 115.700 -0.066 0.000 2.489 410 S HA 0.063 4.524 4.470 -0.015 0.000 0.228 410 S C 0.219 174.777 174.600 -0.070 0.000 0.995 410 S CA 1.281 59.448 58.200 -0.054 0.000 0.934 410 S CB -0.178 62.999 63.200 -0.039 0.000 0.771 410 S HN 0.744 nan 8.310 nan 0.000 0.522 411 E N -0.579 119.570 120.200 -0.085 0.000 2.413 411 E HA 0.478 4.819 4.350 -0.015 0.000 0.277 411 E C -1.273 175.252 176.600 -0.125 0.000 0.958 411 E CA -0.565 55.775 56.400 -0.100 0.000 0.779 411 E CB 1.103 30.757 29.700 -0.076 0.000 1.278 411 E HN -0.002 nan 8.360 nan 0.000 0.456 412 L N 1.773 122.902 121.223 -0.158 0.000 2.410 412 L HA 0.237 4.568 4.340 -0.015 0.000 0.273 412 L C 1.176 177.974 176.870 -0.121 0.000 1.152 412 L CA -0.005 54.722 54.840 -0.188 0.000 0.855 412 L CB 0.705 42.610 42.059 -0.256 0.000 1.129 412 L HN 0.844 nan 8.230 nan 0.000 0.463 413 A N 2.209 124.968 122.820 -0.103 0.000 1.968 413 A HA -0.099 4.212 4.320 -0.015 0.000 0.217 413 A C 0.858 178.422 177.584 -0.034 0.000 1.169 413 A CA 1.171 53.183 52.037 -0.043 0.000 0.638 413 A CB -0.088 18.925 19.000 0.022 0.000 0.812 413 A HN 0.754 nan 8.150 nan 0.000 0.446 414 D N -2.060 118.283 120.400 -0.094 0.000 2.468 414 D HA 0.336 4.967 4.640 -0.015 0.000 0.272 414 D C -2.302 173.955 176.300 -0.073 0.000 1.221 414 D CA -1.741 52.212 54.000 -0.079 0.000 0.860 414 D CB 1.040 41.756 40.800 -0.140 0.000 1.190 414 D HN -0.046 nan 8.370 nan 0.000 0.509 415 P HA -0.146 nan 4.420 nan 0.000 0.216 415 P C 1.443 178.773 177.300 0.051 0.000 1.150 415 P CA 1.137 64.238 63.100 0.002 0.000 0.843 415 P CB 0.473 32.167 31.700 -0.010 0.000 0.787 416 Q N -1.150 118.668 119.800 0.030 0.000 2.050 416 Q HA -0.180 4.151 4.340 -0.015 0.000 0.202 416 Q C 2.074 178.108 176.000 0.057 0.000 0.980 416 Q CA 1.161 56.990 55.803 0.042 0.000 0.840 416 Q CB -0.794 27.965 28.738 0.035 0.000 0.898 416 Q HN 0.163 nan 8.270 nan 0.000 0.424 417 L N -0.387 120.854 121.223 0.031 0.000 2.083 417 L HA -0.189 4.142 4.340 -0.015 0.000 0.209 417 L C 2.079 178.983 176.870 0.057 0.000 1.083 417 L CA 1.702 56.566 54.840 0.038 0.000 0.752 417 L CB -0.661 41.344 42.059 -0.089 0.000 0.899 417 L HN 0.204 nan 8.230 nan 0.000 0.433 418 Y N 0.437 120.660 120.300 -0.129 0.000 2.224 418 Y HA -0.280 4.261 4.550 -0.015 0.000 0.289 418 Y C 2.683 178.596 175.900 0.023 0.000 1.146 418 Y CA 2.280 60.300 58.100 -0.132 0.000 1.182 418 Y CB -0.133 38.231 38.460 -0.159 0.000 0.983 418 Y HN 0.249 nan 8.280 nan 0.000 0.524 419 K N -0.961 119.488 120.400 0.082 0.000 2.097 419 K HA -0.148 4.163 4.320 -0.015 0.000 0.205 419 K C 1.899 178.514 176.600 0.025 0.000 1.050 419 K CA 1.764 58.072 56.287 0.035 0.000 0.938 419 K CB -0.201 32.334 32.500 0.059 0.000 0.718 419 K HN 0.255 nan 8.250 nan 0.000 0.442 420 T N 0.524 115.128 114.554 0.083 0.000 2.759 420 T HA -0.125 4.216 4.350 -0.015 0.000 0.269 420 T C 1.421 176.157 174.700 0.060 0.000 1.042 420 T CA 1.489 63.638 62.100 0.081 0.000 1.140 420 T CB -0.290 68.657 68.868 0.131 0.000 0.864 420 T HN 0.205 nan 8.240 nan 0.000 0.455 421 F N 1.557 121.413 119.950 -0.157 0.000 2.146 421 F HA -0.117 4.401 4.527 -0.015 0.000 0.298 421 F C 3.004 178.708 175.800 -0.160 0.000 1.096 421 F CA 1.282 59.179 58.000 -0.170 0.000 1.275 421 F CB -0.553 38.267 39.000 -0.301 0.000 1.008 421 F HN 0.216 nan 8.300 nan 0.000 0.480 422 T N -3.409 111.080 114.554 -0.108 0.000 2.951 422 T HA -0.124 4.218 4.350 -0.015 0.000 0.268 422 T C 1.380 176.065 174.700 -0.025 0.000 1.073 422 T CA 1.245 63.277 62.100 -0.113 0.000 1.134 422 T CB -0.415 68.334 68.868 -0.198 0.000 0.884 422 T HN 0.035 nan 8.240 nan 0.000 0.479 423 D N 1.951 122.336 120.400 -0.025 0.000 2.264 423 D HA 0.138 4.769 4.640 -0.015 0.000 0.208 423 D C 2.136 178.413 176.300 -0.039 0.000 0.966 423 D CA 1.005 54.994 54.000 -0.018 0.000 0.864 423 D CB -0.405 40.385 40.800 -0.016 0.000 0.933 423 D HN 0.608 nan 8.370 nan 0.000 0.499 424 A N 0.300 123.079 122.820 -0.069 0.000 2.206 424 A HA 0.232 4.544 4.320 -0.015 0.000 0.211 424 A C 2.181 179.626 177.584 -0.232 0.000 1.158 424 A CA 1.061 53.004 52.037 -0.157 0.000 0.761 424 A CB -0.222 18.642 19.000 -0.227 0.000 0.801 424 A HN 0.169 nan 8.150 nan 0.000 0.473 425 A N 0.312 123.062 122.820 -0.116 0.000 1.908 425 A HA -0.223 4.088 4.320 -0.015 0.000 0.218 425 A C 1.967 179.638 177.584 0.145 0.000 1.181 425 A CA 1.819 53.810 52.037 -0.076 0.000 0.627 425 A CB -0.476 18.550 19.000 0.044 0.000 0.818 425 A HN 0.670 nan 8.150 nan 0.000 0.445 426 E N -0.495 119.764 120.200 0.099 0.000 2.038 426 E HA -0.170 4.171 4.350 -0.015 0.000 0.195 426 E C 1.959 178.574 176.600 0.025 0.000 1.000 426 E CA 1.642 58.105 56.400 0.106 0.000 0.803 426 E CB -0.258 29.477 29.700 0.058 0.000 0.750 426 E HN 0.321 nan 8.360 nan 0.000 0.448 427 V N 0.832 120.710 119.914 -0.060 0.000 2.343 427 V HA -0.217 3.894 4.120 -0.015 0.000 0.247 427 V C 2.162 178.137 176.094 -0.199 0.000 1.051 427 V CA 1.702 63.931 62.300 -0.118 0.000 1.036 427 V CB -0.282 31.456 31.823 -0.140 0.000 0.654 427 V HN 0.337 nan 8.190 nan 0.000 0.451 428 I N 0.540 120.947 120.570 -0.272 0.000 2.252 428 I HA -0.093 4.069 4.170 -0.015 0.000 0.245 428 I C 2.596 178.492 176.117 -0.367 0.000 1.102 428 I CA 1.500 62.533 61.300 -0.445 0.000 1.385 428 I CB -1.009 36.600 38.000 -0.653 0.000 1.064 428 I HN 0.440 nan 8.210 nan 0.000 0.414 429 G N 0.330 109.145 108.800 0.025 0.000 2.422 429 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.218 429 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.218 429 G C 1.511 176.308 174.900 -0.172 0.000 1.146 429 G CA 0.476 45.571 45.100 -0.008 0.000 0.769 429 G HN 0.403 nan 8.290 nan 0.000 0.547 430 E N 0.382 120.532 120.200 -0.083 0.000 2.150 430 E HA 0.020 4.361 4.350 -0.015 0.000 0.193 430 E C 2.833 179.367 176.600 -0.110 0.000 0.985 430 E CA 0.622 56.985 56.400 -0.061 0.000 0.814 430 E CB -0.088 29.588 29.700 -0.041 0.000 0.752 430 E HN 0.436 nan 8.360 nan 0.000 0.466 431 A N 0.459 123.146 122.820 -0.221 0.000 1.897 431 A HA -0.133 4.178 4.320 -0.015 0.000 0.215 431 A C 1.759 179.284 177.584 -0.099 0.000 1.181 431 A CA 0.740 52.639 52.037 -0.230 0.000 0.620 431 A CB -0.899 17.856 19.000 -0.409 0.000 0.821 431 A HN 0.365 nan 8.150 nan 0.000 0.443 432 W N -0.300 120.838 121.300 -0.270 0.000 2.355 432 W HA -0.146 4.505 4.660 -0.015 0.000 0.309 432 W C 2.348 178.802 176.519 -0.108 0.000 1.206 432 W CA 0.979 58.116 57.345 -0.347 0.000 1.284 432 W CB -0.072 28.696 29.460 -1.153 0.000 1.145 432 W HN 0.452 nan 8.180 nan 0.000 0.502 433 E N 0.949 121.140 120.200 -0.014 0.000 2.058 433 E HA -0.237 4.105 4.350 -0.015 0.000 0.194 433 E C 2.067 178.867 176.600 0.333 0.000 0.997 433 E CA 2.360 58.896 56.400 0.227 0.000 0.801 433 E CB -0.507 29.288 29.700 0.159 0.000 0.746 433 E HN 0.088 nan 8.360 nan 0.000 0.450 434 S N -0.548 115.229 115.700 0.129 0.000 2.603 434 S HA 0.066 4.527 4.470 -0.015 0.000 0.220 434 S C 0.543 175.084 174.600 -0.098 0.000 0.967 434 S CA 0.364 58.565 58.200 0.001 0.000 0.920 434 S CB -0.286 62.894 63.200 -0.033 0.000 0.773 434 S HN 0.386 nan 8.310 nan 0.000 0.529 435 R N 0.015 120.535 120.500 0.033 0.000 3.951 435 R HA -0.091 4.241 4.340 -0.015 0.000 0.352 435 R C -1.138 175.029 176.300 -0.222 0.000 1.178 435 R CA 1.033 57.006 56.100 -0.212 0.000 0.949 435 R CB -2.060 27.875 30.300 -0.609 0.000 1.452 435 R HN 0.439 nan 8.270 nan 0.000 0.540 436 E N 0.979 121.185 120.200 0.010 0.000 2.110 436 E HA 0.081 4.422 4.350 -0.015 0.000 0.300 436 E C 0.813 177.495 176.600 0.137 0.000 1.278 436 E CA -0.005 56.386 56.400 -0.015 0.000 1.365 436 E CB -0.444 29.214 29.700 -0.069 0.000 1.283 436 E HN 0.364 nan 8.360 nan 0.000 0.490 437 F N 0.170 120.120 119.950 -0.000 0.000 2.126 437 F HA -0.191 4.327 4.527 -0.015 0.000 0.299 437 F C 2.390 178.143 175.800 -0.079 0.000 1.096 437 F CA 0.625 58.675 58.000 0.083 0.000 1.255 437 F CB -0.055 39.081 39.000 0.225 0.000 0.997 437 F HN 0.397 nan 8.300 nan 0.000 0.479 438 G N 0.263 109.131 108.800 0.113 0.000 2.440 438 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.218 438 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.218 438 G C 1.543 176.392 174.900 -0.085 0.000 1.154 438 G CA 0.975 46.068 45.100 -0.013 0.000 0.767 438 G HN 0.265 nan 8.290 nan 0.000 0.552 439 K N 0.573 120.909 120.400 -0.108 0.000 2.057 439 K HA 0.043 4.354 4.320 -0.015 0.000 0.207 439 K C 2.803 179.246 176.600 -0.261 0.000 1.049 439 K CA 1.295 57.486 56.287 -0.160 0.000 0.931 439 K CB -0.344 32.065 32.500 -0.153 0.000 0.714 439 K HN 0.199 nan 8.250 nan 0.000 0.440 440 A N 0.747 123.318 122.820 -0.415 0.000 1.883 440 A HA -0.126 4.185 4.320 -0.015 0.000 0.217 440 A C 2.257 179.550 177.584 -0.484 0.000 1.186 440 A CA 1.807 53.406 52.037 -0.731 0.000 0.624 440 A CB -0.752 17.228 19.000 -1.700 0.000 0.822 440 A HN 0.187 nan 8.150 nan 0.000 0.444 441 V N -0.115 119.622 119.914 -0.296 0.000 2.343 441 V HA -0.261 3.850 4.120 -0.015 0.000 0.247 441 V C 2.636 178.693 176.094 -0.061 0.000 1.051 441 V CA 2.217 64.472 62.300 -0.074 0.000 1.036 441 V CB -0.824 30.985 31.823 -0.023 0.000 0.654 441 V HN 0.508 nan 8.190 nan 0.000 0.451 442 R N -0.259 120.181 120.500 -0.101 0.000 2.081 442 R HA -0.213 4.118 4.340 -0.015 0.000 0.235 442 R C 2.383 178.623 176.300 -0.101 0.000 1.131 442 R CA 1.772 57.825 56.100 -0.079 0.000 0.960 442 R CB -0.223 30.026 30.300 -0.085 0.000 0.856 442 R HN 0.555 nan 8.270 nan 0.000 0.436 443 E N 0.946 121.050 120.200 -0.161 0.000 2.072 443 E HA -0.135 4.206 4.350 -0.015 0.000 0.191 443 E C 1.749 178.245 176.600 -0.172 0.000 0.985 443 E CA 1.150 57.437 56.400 -0.189 0.000 0.801 443 E CB -0.086 29.455 29.700 -0.264 0.000 0.750 443 E HN 0.263 nan 8.360 nan 0.000 0.452 444 I N -0.027 120.460 120.570 -0.140 0.000 2.226 444 I HA -0.244 3.917 4.170 -0.015 0.000 0.245 444 I C 2.103 178.215 176.117 -0.009 0.000 1.100 444 I CA 0.798 62.072 61.300 -0.044 0.000 1.374 444 I CB -0.230 37.805 38.000 0.058 0.000 1.057 444 I HN 0.245 nan 8.210 nan 0.000 0.413 445 M N 0.175 119.780 119.600 0.009 0.000 2.319 445 M HA -0.073 4.398 4.480 -0.015 0.000 0.265 445 M C 2.539 178.840 176.300 0.002 0.000 1.068 445 M CA 1.412 56.732 55.300 0.033 0.000 1.118 445 M CB -1.282 31.354 32.600 0.060 0.000 1.395 445 M HN 0.276 nan 8.290 nan 0.000 0.435 446 A N 0.357 123.151 122.820 -0.043 0.000 1.933 446 A HA -0.101 4.210 4.320 -0.015 0.000 0.218 446 A C 2.295 179.828 177.584 -0.085 0.000 1.175 446 A CA 1.164 53.167 52.037 -0.056 0.000 0.628 446 A CB -0.782 18.167 19.000 -0.085 0.000 0.814 446 A HN 0.453 nan 8.150 nan 0.000 0.444 447 L N -0.889 120.228 121.223 -0.176 0.000 2.056 447 L HA -0.166 4.165 4.340 -0.015 0.000 0.207 447 L C 3.098 179.943 176.870 -0.040 0.000 1.078 447 L CA 0.973 55.585 54.840 -0.380 0.000 0.749 447 L CB -0.546 41.085 42.059 -0.713 0.000 0.901 447 L HN 0.440 nan 8.230 nan 0.000 0.433 448 A N -0.152 122.705 122.820 0.062 0.000 1.940 448 A HA -0.239 4.072 4.320 -0.015 0.000 0.219 448 A C 1.891 179.578 177.584 0.172 0.000 1.176 448 A CA 1.980 54.123 52.037 0.176 0.000 0.631 448 A CB -0.477 18.599 19.000 0.126 0.000 0.814 448 A HN 0.351 nan 8.150 nan 0.000 0.446 449 D N 0.109 120.575 120.400 0.110 0.000 2.117 449 D HA -0.107 4.524 4.640 -0.015 0.000 0.197 449 D C 1.941 178.330 176.300 0.149 0.000 0.987 449 D CA 1.055 55.119 54.000 0.107 0.000 0.829 449 D CB -0.337 40.502 40.800 0.065 0.000 0.961 449 D HN 0.471 nan 8.370 nan 0.000 0.460 450 L N 0.528 121.850 121.223 0.166 0.000 2.093 450 L HA -0.113 4.218 4.340 -0.015 0.000 0.208 450 L C 2.508 179.576 176.870 0.331 0.000 1.085 450 L CA 0.980 55.957 54.840 0.228 0.000 0.755 450 L CB -0.411 41.782 42.059 0.224 0.000 0.904 450 L HN -0.027 nan 8.230 nan 0.000 0.435 451 A N 0.233 123.305 122.820 0.420 0.000 1.873 451 A HA -0.184 4.127 4.320 -0.015 0.000 0.215 451 A C 2.070 179.837 177.584 0.305 0.000 1.186 451 A CA 1.653 53.902 52.037 0.354 0.000 0.616 451 A CB -0.507 18.707 19.000 0.358 0.000 0.823 451 A HN 0.427 nan 8.150 nan 0.000 0.442 452 N N -0.721 118.127 118.700 0.247 0.000 2.331 452 N HA -0.120 4.612 4.740 -0.015 0.000 0.180 452 N C 1.870 177.493 175.510 0.189 0.000 1.019 452 N CA 1.113 54.285 53.050 0.203 0.000 0.881 452 N CB -0.277 38.303 38.487 0.155 0.000 0.972 452 N HN 0.618 nan 8.380 nan 0.000 0.435 453 R N 0.128 120.743 120.500 0.191 0.000 2.092 453 R HA -0.156 4.176 4.340 -0.015 0.000 0.231 453 R C 2.226 178.623 176.300 0.161 0.000 1.119 453 R CA 0.954 57.150 56.100 0.159 0.000 0.970 453 R CB -0.356 30.034 30.300 0.150 0.000 0.864 453 R HN 0.218 nan 8.270 nan 0.000 0.440 454 Y N 0.687 121.049 120.300 0.104 0.000 2.145 454 Y HA -0.199 4.342 4.550 -0.015 0.000 0.286 454 Y C 1.869 177.813 175.900 0.073 0.000 1.145 454 Y CA 1.786 59.931 58.100 0.076 0.000 1.148 454 Y CB -0.405 38.091 38.460 0.060 0.000 0.981 454 Y HN -0.135 nan 8.280 nan 0.000 0.507 455 V N 0.841 120.749 119.914 -0.009 0.000 2.343 455 V HA -0.296 3.816 4.120 -0.015 0.000 0.247 455 V C 2.030 178.112 176.094 -0.020 0.000 1.051 455 V CA 2.213 64.474 62.300 -0.066 0.000 1.036 455 V CB -0.722 31.206 31.823 0.175 0.000 0.654 455 V HN 0.399 nan 8.190 nan 0.000 0.451 456 D N -0.048 120.420 120.400 0.113 0.000 2.144 456 D HA -0.147 4.484 4.640 -0.015 0.000 0.199 456 D C 2.228 178.544 176.300 0.026 0.000 0.984 456 D CA 1.153 55.289 54.000 0.226 0.000 0.834 456 D CB -0.171 40.767 40.800 0.230 0.000 0.955 456 D HN 0.577 nan 8.370 nan 0.000 0.465 457 E N 0.142 120.298 120.200 -0.073 0.000 2.150 457 E HA -0.130 4.211 4.350 -0.015 0.000 0.193 457 E C 1.858 178.318 176.600 -0.234 0.000 0.985 457 E CA 0.627 56.955 56.400 -0.120 0.000 0.814 457 E CB 0.103 29.746 29.700 -0.094 0.000 0.752 457 E HN 0.241 nan 8.360 nan 0.000 0.466 458 Q N -0.528 119.051 119.800 -0.370 0.000 2.398 458 Q HA 0.141 4.472 4.340 -0.015 0.000 0.204 458 Q C 0.602 176.337 176.000 -0.442 0.000 0.932 458 Q CA 0.585 56.148 55.803 -0.399 0.000 0.916 458 Q CB 0.545 28.970 28.738 -0.523 0.000 1.024 458 Q HN 0.227 nan 8.270 nan 0.000 0.504 459 A N 2.644 125.115 122.820 -0.583 0.000 2.203 459 A HA -0.150 4.161 4.320 -0.015 0.000 0.279 459 A C -1.248 175.738 177.584 -0.996 0.000 1.396 459 A CA 0.569 51.843 52.037 -1.271 0.000 0.747 459 A CB -1.113 17.163 19.000 -1.207 0.000 1.151 459 A HN 0.237 nan 8.150 nan 0.000 0.345 460 P HA -0.184 nan 4.420 nan 0.000 0.219 460 P C 1.300 178.490 177.300 -0.183 0.000 1.146 460 P CA 1.861 64.809 63.100 -0.254 0.000 0.808 460 P CB -0.396 31.308 31.700 0.006 0.000 0.779 461 W N -0.474 120.851 121.300 0.043 0.000 2.525 461 W HA 0.078 4.730 4.660 -0.015 0.000 0.259 461 W C 1.347 177.881 176.519 0.023 0.000 1.253 461 W CA 0.171 57.573 57.345 0.095 0.000 1.262 461 W CB -1.504 28.022 29.460 0.109 0.000 1.122 461 W HN -0.289 nan 8.180 nan 0.000 0.607 462 V N 0.680 120.265 119.914 -0.548 0.000 2.436 462 V HA -0.166 3.945 4.120 -0.015 0.000 0.240 462 V C 2.341 178.291 176.094 -0.241 0.000 1.040 462 V CA 1.365 63.454 62.300 -0.353 0.000 1.052 462 V CB -0.546 30.988 31.823 -0.481 0.000 0.707 462 V HN 0.076 nan 8.190 nan 0.000 0.469 463 V N 1.003 120.734 119.914 -0.306 0.000 2.380 463 V HA -0.297 3.814 4.120 -0.015 0.000 0.251 463 V C 2.732 178.705 176.094 -0.202 0.000 1.063 463 V CA 2.127 64.287 62.300 -0.233 0.000 1.055 463 V CB -1.227 30.444 31.823 -0.253 0.000 0.657 463 V HN 0.555 nan 8.190 nan 0.000 0.455 464 A N 0.857 123.520 122.820 -0.261 0.000 2.024 464 A HA -0.231 4.080 4.320 -0.015 0.000 0.220 464 A C 2.186 179.715 177.584 -0.092 0.000 1.164 464 A CA 1.986 53.865 52.037 -0.262 0.000 0.643 464 A CB -0.393 18.355 19.000 -0.421 0.000 0.806 464 A HN 0.778 nan 8.150 nan 0.000 0.451 465 K N -0.618 119.751 120.400 -0.052 0.000 2.374 465 K HA 0.153 4.464 4.320 -0.015 0.000 0.196 465 K C 0.018 176.601 176.600 -0.028 0.000 1.023 465 K CA -0.129 56.150 56.287 -0.013 0.000 1.103 465 K CB 0.146 32.658 32.500 0.019 0.000 0.848 465 K HN 0.505 nan 8.250 nan 0.000 0.528 466 Q N 2.037 121.806 119.800 -0.052 0.000 2.278 466 Q HA 0.113 4.444 4.340 -0.015 0.000 0.257 466 Q C -0.974 175.002 176.000 -0.039 0.000 0.928 466 Q CA -0.748 55.027 55.803 -0.046 0.000 0.932 466 Q CB 1.689 30.389 28.738 -0.062 0.000 1.221 466 Q HN 0.083 nan 8.270 nan 0.000 0.434 467 E N 1.067 121.251 120.200 -0.028 0.000 2.529 467 E HA 0.014 4.355 4.350 -0.015 0.000 0.259 467 E C 0.806 177.393 176.600 -0.022 0.000 0.966 467 E CA 1.644 58.031 56.400 -0.022 0.000 0.937 467 E CB -0.006 29.684 29.700 -0.017 0.000 0.923 467 E HN 0.774 nan 8.360 nan 0.000 0.468 468 G N 4.908 113.698 108.800 -0.016 0.000 2.168 468 G HA2 -0.364 3.587 3.960 -0.015 0.000 0.263 468 G HA3 -0.364 3.587 3.960 -0.015 0.000 0.263 468 G C 0.652 175.546 174.900 -0.009 0.000 0.977 468 G CA 0.554 45.648 45.100 -0.010 0.000 0.659 468 G HN 0.576 nan 8.290 nan 0.000 0.533 469 R N -0.053 120.437 120.500 -0.017 0.000 2.586 469 R HA 0.203 4.534 4.340 -0.015 0.000 0.306 469 R C 1.003 177.309 176.300 0.009 0.000 1.079 469 R CA 0.015 56.101 56.100 -0.023 0.000 1.083 469 R CB 0.104 30.370 30.300 -0.056 0.000 1.306 469 R HN 0.204 nan 8.270 nan 0.000 0.567 470 D N 1.789 122.226 120.400 0.061 0.000 2.104 470 D HA -0.165 4.466 4.640 -0.015 0.000 0.194 470 D C 1.925 178.351 176.300 0.209 0.000 0.994 470 D CA 1.691 55.812 54.000 0.202 0.000 0.830 470 D CB 0.004 40.925 40.800 0.201 0.000 0.959 470 D HN 0.262 nan 8.370 nan 0.000 0.452 471 A N 0.995 123.866 122.820 0.086 0.000 1.908 471 A HA -0.218 4.093 4.320 -0.015 0.000 0.218 471 A C 1.843 179.379 177.584 -0.081 0.000 1.181 471 A CA 1.972 54.002 52.037 -0.012 0.000 0.627 471 A CB -0.543 18.452 19.000 -0.009 0.000 0.818 471 A HN 0.076 nan 8.150 nan 0.000 0.445 472 D N -0.511 119.855 120.400 -0.056 0.000 2.104 472 D HA -0.136 4.495 4.640 -0.015 0.000 0.194 472 D C 1.845 178.077 176.300 -0.112 0.000 0.994 472 D CA 1.336 55.288 54.000 -0.081 0.000 0.830 472 D CB -0.480 40.273 40.800 -0.079 0.000 0.959 472 D HN 0.337 nan 8.370 nan 0.000 0.452 473 L N 0.905 122.067 121.223 -0.102 0.000 2.017 473 L HA -0.184 4.148 4.340 -0.015 0.000 0.208 473 L C 2.295 179.039 176.870 -0.210 0.000 1.073 473 L CA 1.794 56.555 54.840 -0.132 0.000 0.745 473 L CB -0.709 41.315 42.059 -0.059 0.000 0.894 473 L HN 0.012 nan 8.230 nan 0.000 0.432 474 Q N -0.975 118.530 119.800 -0.491 0.000 2.084 474 Q HA -0.222 4.109 4.340 -0.015 0.000 0.202 474 Q C 2.094 177.877 176.000 -0.361 0.000 0.978 474 Q CA 1.799 57.096 55.803 -0.844 0.000 0.844 474 Q CB -0.184 27.705 28.738 -1.415 0.000 0.898 474 Q HN 0.652 nan 8.270 nan 0.000 0.426 475 A N 0.798 123.477 122.820 -0.236 0.000 1.877 475 A HA -0.175 4.136 4.320 -0.015 0.000 0.216 475 A C 1.992 179.555 177.584 -0.035 0.000 1.186 475 A CA 1.442 53.407 52.037 -0.120 0.000 0.620 475 A CB -0.691 18.259 19.000 -0.082 0.000 0.822 475 A HN 0.473 nan 8.150 nan 0.000 0.443 476 I N -0.489 120.070 120.570 -0.018 0.000 2.142 476 I HA -0.335 3.826 4.170 -0.015 0.000 0.240 476 I C 2.511 178.702 176.117 0.123 0.000 1.078 476 I CA 1.375 62.720 61.300 0.075 0.000 1.343 476 I CB -0.495 37.481 38.000 -0.040 0.000 1.046 476 I HN 0.384 nan 8.210 nan 0.000 0.405 477 C N -0.046 119.293 119.300 0.065 0.000 2.440 477 C HA -0.098 4.353 4.460 -0.015 0.000 0.278 477 C C 3.148 178.204 174.990 0.109 0.000 1.295 477 C CA 0.970 60.068 59.018 0.134 0.000 1.738 477 C CB -0.958 26.894 27.740 0.186 0.000 1.987 477 C HN 0.482 nan 8.230 nan 0.000 0.492 478 S N 0.650 116.367 115.700 0.028 0.000 2.383 478 S HA -0.172 4.289 4.470 -0.015 0.000 0.227 478 S C 1.786 176.385 174.600 -0.001 0.000 1.026 478 S CA 1.557 59.761 58.200 0.006 0.000 0.981 478 S CB -0.375 62.787 63.200 -0.063 0.000 0.818 478 S HN 0.573 nan 8.310 nan 0.000 0.472 479 M N 2.353 121.953 119.600 0.000 0.000 2.086 479 M HA 0.017 4.488 4.480 -0.015 0.000 0.261 479 M C 1.990 178.272 176.300 -0.029 0.000 1.067 479 M CA 1.744 57.004 55.300 -0.067 0.000 1.116 479 M CB -1.238 31.313 32.600 -0.082 0.000 1.348 479 M HN 0.274 nan 8.290 nan 0.000 0.407 480 G N -0.124 108.746 108.800 0.116 0.000 2.422 480 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.218 480 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.218 480 G C 1.574 176.567 174.900 0.155 0.000 1.146 480 G CA 1.160 46.352 45.100 0.154 0.000 0.769 480 G HN 0.546 nan 8.290 nan 0.000 0.547 481 I N 0.679 121.346 120.570 0.162 0.000 2.394 481 I HA -0.128 4.033 4.170 -0.015 0.000 0.251 481 I C 2.442 178.679 176.117 0.201 0.000 1.136 481 I CA 0.570 62.007 61.300 0.228 0.000 1.425 481 I CB -0.136 37.997 38.000 0.222 0.000 1.079 481 I HN 0.097 nan 8.210 nan 0.000 0.425 482 N N 0.698 119.442 118.700 0.074 0.000 2.270 482 N HA -0.049 4.682 4.740 -0.015 0.000 0.181 482 N C 1.950 177.517 175.510 0.095 0.000 1.016 482 N CA 1.062 54.138 53.050 0.042 0.000 0.870 482 N CB 0.019 38.444 38.487 -0.103 0.000 0.979 482 N HN 0.341 nan 8.380 nan 0.000 0.431 483 L N -0.399 120.824 121.223 0.000 0.000 2.141 483 L HA -0.110 4.221 4.340 -0.015 0.000 0.209 483 L C 2.206 179.112 176.870 0.060 0.000 1.094 483 L CA 0.709 55.448 54.840 -0.168 0.000 0.763 483 L CB -0.447 41.367 42.059 -0.408 0.000 0.908 483 L HN 0.060 nan 8.230 nan 0.000 0.437 484 F N 0.895 120.855 119.950 0.017 0.000 2.134 484 F HA -0.207 4.312 4.527 -0.014 0.000 0.299 484 F C 2.813 178.624 175.800 0.018 0.000 1.097 484 F CA 1.389 59.424 58.000 0.058 0.000 1.264 484 F CB -0.310 38.759 39.000 0.116 0.000 1.001 484 F HN -0.109 nan 8.300 nan 0.000 0.479 485 R N 0.877 121.368 120.500 -0.014 0.000 2.096 485 R HA -0.153 4.178 4.340 -0.015 0.000 0.240 485 R C 2.101 178.233 176.300 -0.281 0.000 1.139 485 R CA 2.137 58.137 56.100 -0.168 0.000 0.952 485 R CB -1.070 29.198 30.300 -0.054 0.000 0.854 485 R HN 0.347 nan 8.270 nan 0.000 0.436 486 V N 1.562 121.333 119.914 -0.239 0.000 2.307 486 V HA -0.234 3.877 4.120 -0.015 0.000 0.245 486 V C 2.628 178.365 176.094 -0.595 0.000 1.045 486 V CA 1.667 63.698 62.300 -0.448 0.000 1.024 486 V CB -0.472 31.139 31.823 -0.352 0.000 0.651 486 V HN 0.255 nan 8.190 nan 0.000 0.449 487 L N -1.059 119.998 121.223 -0.277 0.000 2.046 487 L HA -0.199 4.132 4.340 -0.015 0.000 0.208 487 L C 2.592 179.339 176.870 -0.205 0.000 1.077 487 L CA 1.299 56.052 54.840 -0.146 0.000 0.747 487 L CB -0.525 41.546 42.059 0.020 0.000 0.896 487 L HN 0.295 nan 8.230 nan 0.000 0.432 488 M N -0.891 118.473 119.600 -0.393 0.000 2.374 488 M HA -0.115 4.356 4.480 -0.015 0.000 0.264 488 M C 2.241 178.422 176.300 -0.200 0.000 1.067 488 M CA 1.493 56.578 55.300 -0.358 0.000 1.103 488 M CB -1.291 30.932 32.600 -0.628 0.000 1.402 488 M HN 0.225 nan 8.290 nan 0.000 0.444 489 T N -0.552 113.841 114.554 -0.268 0.000 2.770 489 T HA -0.110 4.231 4.350 -0.015 0.000 0.263 489 T C 1.786 176.514 174.700 0.048 0.000 1.039 489 T CA 1.135 63.126 62.100 -0.182 0.000 1.142 489 T CB -0.389 68.253 68.868 -0.377 0.000 0.868 489 T HN 0.399 nan 8.240 nan 0.000 0.435 490 Y N 0.763 121.061 120.300 -0.004 0.000 2.274 490 Y HA 0.055 4.596 4.550 -0.015 0.000 0.290 490 Y C 2.006 178.141 175.900 0.391 0.000 1.145 490 Y CA 0.232 58.465 58.100 0.223 0.000 1.203 490 Y CB -0.197 38.316 38.460 0.088 0.000 0.984 490 Y HN 0.126 nan 8.280 nan 0.000 0.533 491 L N -0.023 121.398 121.223 0.330 0.000 2.592 491 L HA -0.011 4.320 4.340 -0.015 0.000 0.227 491 L C 2.178 179.097 176.870 0.083 0.000 1.127 491 L CA 0.191 55.171 54.840 0.233 0.000 0.884 491 L CB -0.130 42.018 42.059 0.149 0.000 1.065 491 L HN 0.104 nan 8.230 nan 0.000 0.457 492 K N 1.432 121.878 120.400 0.077 0.000 2.113 492 K HA -0.175 4.137 4.320 -0.015 0.000 0.208 492 K C -0.664 175.908 176.600 -0.046 0.000 1.047 492 K CA 1.531 57.831 56.287 0.022 0.000 0.928 492 K CB -0.513 32.017 32.500 0.050 0.000 0.716 492 K HN 0.163 nan 8.250 nan 0.000 0.446 493 P HA -0.093 nan 4.420 nan 0.000 0.223 493 P C 0.940 178.066 177.300 -0.290 0.000 1.151 493 P CA 0.840 63.765 63.100 -0.292 0.000 0.787 493 P CB 0.236 31.580 31.700 -0.592 0.000 0.788 494 V N -1.414 118.351 119.914 -0.247 0.000 2.500 494 V HA -0.005 4.106 4.120 -0.015 0.000 0.243 494 V C 1.273 177.386 176.094 0.032 0.000 1.039 494 V CA 1.133 63.362 62.300 -0.119 0.000 1.053 494 V CB -0.598 31.217 31.823 -0.014 0.000 0.695 494 V HN -0.004 nan 8.190 nan 0.000 0.463 495 L N 0.846 122.096 121.223 0.046 0.000 2.506 495 L HA 0.317 4.648 4.340 -0.015 0.000 0.247 495 L C -1.954 174.958 176.870 0.069 0.000 1.141 495 L CA -1.349 53.541 54.840 0.083 0.000 0.973 495 L CB 1.147 43.245 42.059 0.066 0.000 1.319 495 L HN 0.111 nan 8.230 nan 0.000 0.455 496 P HA -0.181 nan 4.420 nan 0.000 0.215 496 P C 1.370 178.716 177.300 0.077 0.000 1.157 496 P CA 1.236 64.374 63.100 0.064 0.000 0.874 496 P CB 0.298 32.041 31.700 0.071 0.000 0.790 497 K N -0.847 119.613 120.400 0.100 0.000 2.031 497 K HA -0.050 4.262 4.320 -0.015 0.000 0.205 497 K C 2.005 178.674 176.600 0.114 0.000 1.049 497 K CA 0.878 57.227 56.287 0.102 0.000 0.939 497 K CB -1.438 31.128 32.500 0.110 0.000 0.717 497 K HN 0.106 nan 8.250 nan 0.000 0.438 498 L N 1.672 122.981 121.223 0.143 0.000 2.083 498 L HA -0.132 4.200 4.340 -0.015 0.000 0.209 498 L C 1.911 178.842 176.870 0.101 0.000 1.083 498 L CA 1.901 56.830 54.840 0.148 0.000 0.752 498 L CB -0.959 41.183 42.059 0.139 0.000 0.899 498 L HN 0.122 nan 8.230 nan 0.000 0.433 499 T N -0.392 114.203 114.554 0.069 0.000 2.746 499 T HA -0.176 4.165 4.350 -0.015 0.000 0.267 499 T C 1.670 176.405 174.700 0.060 0.000 1.039 499 T CA 1.751 63.876 62.100 0.041 0.000 1.142 499 T CB -0.200 68.682 68.868 0.023 0.000 0.866 499 T HN 0.502 nan 8.240 nan 0.000 0.444 500 E N 0.843 121.084 120.200 0.067 0.000 2.077 500 E HA -0.111 4.230 4.350 -0.015 0.000 0.193 500 E C 2.567 179.219 176.600 0.086 0.000 0.989 500 E CA 0.813 57.254 56.400 0.070 0.000 0.800 500 E CB -0.120 29.619 29.700 0.066 0.000 0.746 500 E HN 0.412 nan 8.360 nan 0.000 0.452 501 R N 0.432 120.988 120.500 0.093 0.000 2.092 501 R HA -0.060 4.271 4.340 -0.015 0.000 0.231 501 R C 2.353 178.731 176.300 0.130 0.000 1.119 501 R CA 1.011 57.169 56.100 0.096 0.000 0.970 501 R CB -0.249 30.095 30.300 0.074 0.000 0.864 501 R HN 0.102 nan 8.270 nan 0.000 0.440 502 A N 1.486 124.404 122.820 0.164 0.000 1.898 502 A HA -0.161 4.150 4.320 -0.015 0.000 0.216 502 A C 1.864 179.589 177.584 0.235 0.000 1.181 502 A CA 1.176 53.391 52.037 0.296 0.000 0.620 502 A CB -0.226 18.922 19.000 0.245 0.000 0.819 502 A HN 0.298 nan 8.150 nan 0.000 0.442 503 E N -0.138 120.138 120.200 0.126 0.000 2.150 503 E HA -0.064 4.277 4.350 -0.015 0.000 0.193 503 E C 2.238 178.896 176.600 0.097 0.000 0.985 503 E CA 0.792 57.240 56.400 0.080 0.000 0.814 503 E CB -0.249 29.482 29.700 0.052 0.000 0.752 503 E HN 0.623 nan 8.360 nan 0.000 0.466 504 A N 1.281 124.179 122.820 0.129 0.000 1.898 504 A HA -0.171 4.140 4.320 -0.015 0.000 0.216 504 A C 1.974 179.677 177.584 0.199 0.000 1.181 504 A CA 1.032 53.153 52.037 0.139 0.000 0.620 504 A CB -0.633 18.448 19.000 0.136 0.000 0.819 504 A HN 0.363 nan 8.150 nan 0.000 0.442 505 F N 0.857 120.860 119.950 0.087 0.000 2.102 505 F HA -0.075 4.443 4.527 -0.015 0.000 0.298 505 F C 1.598 177.488 175.800 0.150 0.000 1.105 505 F CA 1.598 59.670 58.000 0.120 0.000 1.239 505 F CB -0.547 38.455 39.000 0.004 0.000 0.991 505 F HN 0.107 nan 8.300 nan 0.000 0.474 506 L N 0.428 121.488 121.223 -0.270 0.000 2.552 506 L HA -0.037 4.294 4.340 -0.015 0.000 0.227 506 L C 0.498 177.387 176.870 0.031 0.000 1.146 506 L CA 0.569 55.218 54.840 -0.319 0.000 0.858 506 L CB -0.836 41.099 42.059 -0.207 0.000 0.969 506 L HN 0.221 nan 8.230 nan 0.000 0.451 507 N N 0.782 119.513 118.700 0.051 0.000 2.735 507 N HA -0.173 4.558 4.740 -0.015 0.000 0.248 507 N C -0.000 175.585 175.510 0.125 0.000 1.083 507 N CA 1.393 54.496 53.050 0.089 0.000 0.703 507 N CB -0.930 37.577 38.487 0.033 0.000 1.005 507 N HN 0.407 nan 8.380 nan 0.000 0.550 508 T N -0.993 113.601 114.554 0.067 0.000 3.047 508 T HA 0.192 4.533 4.350 -0.015 0.000 0.340 508 T C -1.298 173.407 174.700 0.009 0.000 1.421 508 T CA -0.669 61.450 62.100 0.031 0.000 1.090 508 T CB 1.749 70.601 68.868 -0.027 0.000 1.292 508 T HN 0.215 nan 8.240 nan 0.000 0.480 509 E N 3.743 123.948 120.200 0.008 0.000 2.338 509 E HA 0.380 4.721 4.350 -0.015 0.000 0.272 509 E C -0.637 175.955 176.600 -0.012 0.000 1.029 509 E CA -0.467 55.937 56.400 0.006 0.000 0.872 509 E CB 0.563 30.271 29.700 0.013 0.000 1.015 509 E HN 0.539 nan 8.360 nan 0.000 0.417 510 L N 4.677 125.891 121.223 -0.015 0.000 2.265 510 L HA 0.268 4.599 4.340 -0.015 0.000 0.288 510 L C 0.375 177.245 176.870 -0.001 0.000 1.058 510 L CA -0.435 54.385 54.840 -0.034 0.000 0.809 510 L CB 1.009 43.034 42.059 -0.057 0.000 1.179 510 L HN 0.631 nan 8.230 nan 0.000 0.429 511 T N -1.879 112.676 114.554 0.002 0.000 2.912 511 T HA 0.166 4.507 4.350 -0.015 0.000 0.288 511 T C 0.757 175.513 174.700 0.093 0.000 1.030 511 T CA -0.747 61.386 62.100 0.056 0.000 1.020 511 T CB 1.763 70.655 68.868 0.040 0.000 1.056 511 T HN 0.646 nan 8.240 nan 0.000 0.480 512 W N 1.478 122.764 121.300 -0.022 0.000 2.335 512 W HA -0.147 4.505 4.660 -0.014 0.000 0.311 512 W C 0.622 177.155 176.519 0.023 0.000 1.213 512 W CA 1.984 59.343 57.345 0.023 0.000 1.274 512 W CB -0.192 29.276 29.460 0.014 0.000 1.148 512 W HN 0.760 nan 8.180 nan 0.000 0.498 513 D N -0.705 119.806 120.400 0.184 0.000 2.277 513 D HA -0.044 4.587 4.640 -0.015 0.000 0.208 513 D C 2.309 178.612 176.300 0.006 0.000 0.962 513 D CA 1.376 55.430 54.000 0.089 0.000 0.865 513 D CB -1.023 39.838 40.800 0.101 0.000 0.939 513 D HN 0.226 nan 8.370 nan 0.000 0.510 514 G N 1.850 110.644 108.800 -0.010 0.000 2.462 514 G HA2 -0.239 3.713 3.960 -0.015 0.000 0.220 514 G HA3 -0.239 3.713 3.960 -0.015 0.000 0.220 514 G C 1.680 176.546 174.900 -0.057 0.000 1.121 514 G CA 0.740 45.819 45.100 -0.035 0.000 0.758 514 G HN 0.489 nan 8.290 nan 0.000 0.559 515 I N -2.200 118.307 120.570 -0.106 0.000 2.700 515 I HA -0.102 4.059 4.170 -0.015 0.000 0.261 515 I C 2.094 178.222 176.117 0.019 0.000 1.219 515 I CA 0.969 62.209 61.300 -0.099 0.000 1.463 515 I CB -0.213 37.621 38.000 -0.277 0.000 1.092 515 I HN 0.020 nan 8.210 nan 0.000 0.452 516 Q N 1.366 121.170 119.800 0.006 0.000 2.364 516 Q HA -0.050 4.281 4.340 -0.015 0.000 0.207 516 Q C 0.218 176.261 176.000 0.072 0.000 0.970 516 Q CA 1.076 56.911 55.803 0.053 0.000 0.888 516 Q CB -0.191 28.564 28.738 0.028 0.000 0.951 516 Q HN 0.700 nan 8.270 nan 0.000 0.469 517 Q N 1.169 120.987 119.800 0.029 0.000 2.456 517 Q HA 0.276 4.607 4.340 -0.015 0.000 0.252 517 Q C -2.254 173.705 176.000 -0.068 0.000 1.042 517 Q CA -1.659 54.131 55.803 -0.022 0.000 0.766 517 Q CB 1.593 30.308 28.738 -0.038 0.000 1.196 517 Q HN 0.031 nan 8.270 nan 0.000 0.504 518 P HA 0.004 nan 4.420 nan 0.000 0.271 518 P C -0.634 176.521 177.300 -0.241 0.000 1.233 518 P CA -0.265 62.664 63.100 -0.285 0.000 0.789 518 P CB 1.041 32.328 31.700 -0.689 0.000 0.951 519 L N 1.711 122.780 121.223 -0.257 0.000 2.315 519 L HA 0.312 4.643 4.340 -0.015 0.000 0.283 519 L C 0.311 177.082 176.870 -0.165 0.000 1.089 519 L CA -0.139 54.530 54.840 -0.285 0.000 0.833 519 L CB -0.354 41.474 42.059 -0.386 0.000 1.170 519 L HN 0.208 nan 8.230 nan 0.000 0.442 520 L N 2.692 123.854 121.223 -0.101 0.000 2.386 520 L HA 0.521 4.852 4.340 -0.015 0.000 0.271 520 L C 0.900 177.777 176.870 0.012 0.000 0.993 520 L CA -0.829 53.976 54.840 -0.058 0.000 0.819 520 L CB 1.909 43.916 42.059 -0.087 0.000 1.294 520 L HN 0.765 nan 8.230 nan 0.000 0.414 521 G N 0.989 109.796 108.800 0.012 0.000 2.390 521 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.299 521 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.299 521 G C -0.317 174.624 174.900 0.068 0.000 1.002 521 G CA 0.594 45.709 45.100 0.025 0.000 0.979 521 G HN 0.860 nan 8.290 nan 0.000 0.513 522 H N -0.843 118.204 119.070 -0.038 0.000 2.495 522 H HA 0.651 5.198 4.556 -0.015 0.000 0.348 522 H C 0.145 175.459 175.328 -0.024 0.000 1.113 522 H CA -1.059 54.967 56.048 -0.037 0.000 1.195 522 H CB 1.312 31.038 29.762 -0.059 0.000 1.521 522 H HN 0.138 nan 8.280 nan 0.000 0.509 523 K N 4.372 124.473 120.400 -0.499 0.000 2.258 523 K HA 0.372 4.683 4.320 -0.015 0.000 0.284 523 K C -1.144 175.253 176.600 -0.337 0.000 1.051 523 K CA -0.447 55.657 56.287 -0.304 0.000 0.923 523 K CB 0.268 32.642 32.500 -0.210 0.000 1.046 523 K HN 0.430 nan 8.250 nan 0.000 0.474 524 V N 1.111 120.969 119.914 -0.093 0.000 2.994 524 V HA 0.650 4.761 4.120 -0.015 0.000 0.318 524 V C -0.506 175.656 176.094 0.113 0.000 1.085 524 V CA -1.027 61.255 62.300 -0.030 0.000 0.998 524 V CB 1.843 33.639 31.823 -0.044 0.000 1.063 524 V HN 0.749 nan 8.190 nan 0.000 0.447 525 N N 1.452 120.291 118.700 0.231 0.000 2.443 525 N HA 0.626 5.358 4.740 -0.015 0.000 0.293 525 N C -2.807 172.947 175.510 0.407 0.000 1.159 525 N CA -1.453 51.755 53.050 0.263 0.000 0.904 525 N CB 1.647 40.261 38.487 0.212 0.000 1.214 525 N HN 0.509 nan 8.380 nan 0.000 0.513 526 P HA 0.343 nan 4.420 nan 0.000 0.276 526 P C -1.019 176.380 177.300 0.165 0.000 1.252 526 P CA -0.145 63.007 63.100 0.087 0.000 0.802 526 P CB 0.434 32.128 31.700 -0.011 0.000 1.035 527 F N -1.957 117.964 119.950 -0.048 0.000 2.631 527 F HA 0.656 5.174 4.527 -0.014 0.000 0.308 527 F C 0.761 176.514 175.800 -0.077 0.000 1.097 527 F CA -1.320 56.645 58.000 -0.059 0.000 0.952 527 F CB 0.975 39.910 39.000 -0.108 0.000 1.307 527 F HN 0.061 nan 8.300 nan 0.000 0.450 528 K N 2.355 122.840 120.400 0.143 0.000 1.983 528 K HA 0.497 4.809 4.320 -0.015 0.000 0.225 528 K C -0.237 176.425 176.600 0.103 0.000 1.030 528 K CA 1.716 58.035 56.287 0.054 0.000 1.027 528 K CB -0.500 32.037 32.500 0.062 0.000 0.757 528 K HN 1.020 nan 8.250 nan 0.000 0.444 529 A N -0.179 122.747 122.820 0.177 0.000 2.414 529 A HA 0.383 4.694 4.320 -0.015 0.000 0.286 529 A C 0.279 177.955 177.584 0.153 0.000 1.073 529 A CA -0.649 51.495 52.037 0.178 0.000 0.727 529 A CB 0.845 19.882 19.000 0.062 0.000 1.215 529 A HN 0.429 nan 8.150 nan 0.000 0.430 530 L N 0.696 121.996 121.223 0.130 0.000 2.131 530 L HA -0.001 4.330 4.340 -0.015 0.000 0.210 530 L C 0.166 177.132 176.870 0.160 0.000 1.092 530 L CA 1.473 56.320 54.840 0.012 0.000 0.759 530 L CB -0.152 41.784 42.059 -0.206 0.000 0.903 530 L HN 0.734 nan 8.230 nan 0.000 0.435 531 Y N -0.375 119.929 120.300 0.006 0.000 2.376 531 Y HA 0.297 4.838 4.550 -0.015 0.000 0.321 531 Y C -0.738 175.170 175.900 0.015 0.000 1.189 531 Y CA -1.313 56.796 58.100 0.015 0.000 1.069 531 Y CB 1.019 39.484 38.460 0.009 0.000 1.292 531 Y HN -0.075 nan 8.280 nan 0.000 0.430 532 N N 4.211 122.820 118.700 -0.152 0.000 2.489 532 N HA 0.471 5.202 4.740 -0.015 0.000 0.284 532 N C -0.624 174.891 175.510 0.009 0.000 1.158 532 N CA -0.801 52.220 53.050 -0.049 0.000 0.965 532 N CB 1.366 39.801 38.487 -0.088 0.000 1.195 532 N HN 0.587 nan 8.380 nan 0.000 0.506 533 R N 0.385 120.907 120.500 0.037 0.000 2.679 533 R HA 0.390 4.721 4.340 -0.015 0.000 0.269 533 R C 0.420 176.748 176.300 0.047 0.000 1.076 533 R CA -0.145 55.987 56.100 0.053 0.000 1.160 533 R CB 0.473 30.794 30.300 0.035 0.000 1.054 533 R HN 0.595 nan 8.270 nan 0.000 0.507 534 I N -1.942 118.664 120.570 0.062 0.000 3.067 534 I HA 0.622 4.783 4.170 -0.015 0.000 0.312 534 I C -1.007 175.166 176.117 0.093 0.000 1.073 534 I CA -1.148 60.221 61.300 0.116 0.000 1.016 534 I CB 2.362 40.467 38.000 0.175 0.000 1.227 534 I HN 0.582 nan 8.210 nan 0.000 0.456 535 D N 2.342 122.829 120.400 0.144 0.000 2.596 535 D HA 0.305 4.936 4.640 -0.015 0.000 0.262 535 D C 0.278 176.665 176.300 0.145 0.000 1.210 535 D CA -0.797 53.266 54.000 0.106 0.000 0.873 535 D CB 1.020 41.859 40.800 0.066 0.000 1.408 535 D HN 0.408 nan 8.370 nan 0.000 0.441 536 M N 0.055 119.718 119.600 0.106 0.000 2.358 536 M HA 0.007 4.478 4.480 -0.015 0.000 0.264 536 M C 1.689 178.046 176.300 0.094 0.000 1.064 536 M CA 1.170 56.536 55.300 0.111 0.000 1.093 536 M CB -0.875 31.772 32.600 0.079 0.000 1.401 536 M HN 0.510 nan 8.290 nan 0.000 0.440 537 R N -0.249 120.293 120.500 0.070 0.000 2.096 537 R HA -0.154 4.177 4.340 -0.015 0.000 0.235 537 R C 2.122 178.443 176.300 0.035 0.000 1.127 537 R CA 1.250 57.375 56.100 0.041 0.000 0.968 537 R CB -0.231 30.083 30.300 0.024 0.000 0.861 537 R HN 0.553 nan 8.270 nan 0.000 0.440 538 Q N -0.080 119.754 119.800 0.057 0.000 2.119 538 Q HA -0.086 4.246 4.340 -0.015 0.000 0.201 538 Q C 2.171 178.184 176.000 0.022 0.000 0.972 538 Q CA 1.162 56.955 55.803 -0.017 0.000 0.847 538 Q CB 0.092 28.794 28.738 -0.060 0.000 0.903 538 Q HN 0.147 nan 8.270 nan 0.000 0.433 539 V N 1.442 121.495 119.914 0.232 0.000 2.358 539 V HA -0.248 3.863 4.120 -0.015 0.000 0.246 539 V C 1.858 177.978 176.094 0.044 0.000 1.047 539 V CA 1.919 64.354 62.300 0.225 0.000 1.035 539 V CB -0.457 31.501 31.823 0.226 0.000 0.658 539 V HN 0.366 nan 8.190 nan 0.000 0.452 540 E N 0.507 120.728 120.200 0.034 0.000 2.110 540 E HA -0.196 4.145 4.350 -0.015 0.000 0.193 540 E C 2.283 178.857 176.600 -0.043 0.000 0.988 540 E CA 1.308 57.710 56.400 0.003 0.000 0.804 540 E CB -0.332 29.378 29.700 0.017 0.000 0.745 540 E HN 0.615 nan 8.360 nan 0.000 0.458 541 A N 1.279 124.058 122.820 -0.069 0.000 1.930 541 A HA -0.131 4.180 4.320 -0.015 0.000 0.217 541 A C 2.177 179.580 177.584 -0.300 0.000 1.175 541 A CA 0.878 52.864 52.037 -0.085 0.000 0.627 541 A CB -0.451 18.554 19.000 0.008 0.000 0.815 541 A HN 0.230 nan 8.150 nan 0.000 0.443 542 L N 0.006 120.870 121.223 -0.598 0.000 2.017 542 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 542 L C 2.320 179.003 176.870 -0.312 0.000 1.073 542 L CA 2.004 56.319 54.840 -0.875 0.000 0.745 542 L CB -0.561 41.159 42.059 -0.565 0.000 0.894 542 L HN 0.134 nan 8.230 nan 0.000 0.432 543 V N -0.142 119.683 119.914 -0.148 0.000 2.343 543 V HA -0.253 3.858 4.120 -0.015 0.000 0.247 543 V C 2.663 178.739 176.094 -0.029 0.000 1.051 543 V CA 1.817 64.089 62.300 -0.047 0.000 1.036 543 V CB -0.703 31.115 31.823 -0.009 0.000 0.654 543 V HN 0.569 nan 8.190 nan 0.000 0.451 544 E N 1.081 121.258 120.200 -0.038 0.000 2.110 544 E HA -0.167 4.174 4.350 -0.015 0.000 0.193 544 E C 2.033 178.636 176.600 0.005 0.000 0.988 544 E CA 1.661 58.056 56.400 -0.008 0.000 0.804 544 E CB -0.479 29.218 29.700 -0.004 0.000 0.745 544 E HN 0.515 nan 8.360 nan 0.000 0.458 545 A N -0.465 122.352 122.820 -0.005 0.000 2.119 545 A HA -0.018 4.293 4.320 -0.015 0.000 0.217 545 A C 2.185 179.799 177.584 0.049 0.000 1.153 545 A CA 1.388 53.452 52.037 0.044 0.000 0.692 545 A CB -0.209 18.870 19.000 0.131 0.000 0.799 545 A HN 0.233 nan 8.150 nan 0.000 0.458 546 S N -0.500 115.218 115.700 0.030 0.000 2.524 546 S HA 0.100 4.561 4.470 -0.015 0.000 0.216 546 S C 0.961 175.611 174.600 0.083 0.000 0.987 546 S CA -0.033 58.203 58.200 0.060 0.000 0.909 546 S CB 0.120 63.350 63.200 0.049 0.000 0.781 546 S HN 0.559 nan 8.310 nan 0.000 0.521 547 K N 0.000 120.436 120.400 0.060 0.000 2.780 547 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 547 K CA 0.000 56.323 56.287 0.060 0.000 0.838 547 K CB 0.000 32.524 32.500 0.039 0.000 1.064 547 K HN 0.000 nan 8.250 nan 0.000 0.543