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 1j18_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.648 177.584 0.107 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 V N -0.676 119.251 119.914 0.021 0.000 2.963 2 V HA 0.445 4.767 4.120 0.337 0.000 0.306 2 V C 0.453 176.552 176.094 0.009 0.000 1.077 2 V CA 0.779 63.077 62.300 -0.003 0.000 1.124 2 V CB 0.031 31.748 31.823 -0.175 0.000 0.987 2 V HN 1.330 nan 8.190 nan 0.000 0.487 3 N N 2.020 120.738 118.700 0.031 0.000 2.780 3 N HA -0.162 4.780 4.740 0.337 0.000 0.248 3 N C 0.962 176.531 175.510 0.098 0.000 1.102 3 N CA 0.414 53.498 53.050 0.058 0.000 0.697 3 N CB -1.463 37.046 38.487 0.038 0.000 1.028 3 N HN 1.908 nan 8.380 nan 0.000 0.554 4 G N -0.599 108.284 108.800 0.138 0.000 2.200 4 G HA2 -0.409 3.753 3.960 0.337 0.000 0.267 4 G HA3 -0.409 3.753 3.960 0.337 0.000 0.267 4 G C 0.290 175.264 174.900 0.123 0.000 0.993 4 G CA 1.495 46.706 45.100 0.184 0.000 0.701 4 G HN 0.567 nan 8.290 nan 0.000 0.524 5 K N -0.432 120.021 120.400 0.088 0.000 2.362 5 K HA 0.655 5.177 4.320 0.337 0.000 0.245 5 K C 1.087 177.711 176.600 0.041 0.000 1.040 5 K CA -0.258 56.065 56.287 0.060 0.000 0.961 5 K CB 0.765 33.288 32.500 0.038 0.000 1.252 5 K HN 0.270 nan 8.250 nan 0.000 0.503 6 G N -0.141 108.670 108.800 0.019 0.000 3.251 6 G HA2 0.420 4.583 3.960 0.337 0.000 0.248 6 G HA3 0.420 4.583 3.960 0.337 0.000 0.248 6 G C -0.622 174.274 174.900 -0.007 0.000 1.320 6 G CA -1.021 44.074 45.100 -0.009 0.000 0.982 6 G HN 0.642 nan 8.290 nan 0.000 0.575 7 M N 0.243 119.821 119.600 -0.037 0.000 2.240 7 M HA 0.327 5.009 4.480 0.337 0.000 0.333 7 M C -0.078 176.243 176.300 0.036 0.000 1.110 7 M CA -0.473 54.828 55.300 0.002 0.000 1.173 7 M CB 0.555 33.064 32.600 -0.152 0.000 1.458 7 M HN 0.390 nan 8.290 nan 0.000 0.458 8 N N 3.495 122.263 118.700 0.114 0.000 2.452 8 N HA 0.139 5.081 4.740 0.337 0.000 0.266 8 N C -1.804 173.771 175.510 0.109 0.000 1.209 8 N CA -1.408 51.714 53.050 0.119 0.000 0.929 8 N CB 0.896 39.492 38.487 0.181 0.000 1.063 8 N HN 0.518 nan 8.380 nan 0.000 0.472 9 P HA -0.064 nan 4.420 nan 0.000 0.225 9 P C -0.120 177.204 177.300 0.039 0.000 1.148 9 P CA 1.015 64.134 63.100 0.031 0.000 0.779 9 P CB 0.471 32.175 31.700 0.007 0.000 0.780 10 D N -1.686 118.748 120.400 0.058 0.000 2.339 10 D HA -0.021 4.821 4.640 0.337 0.000 0.217 10 D C 0.580 176.899 176.300 0.032 0.000 1.050 10 D CA -0.319 53.694 54.000 0.021 0.000 0.856 10 D CB -0.683 40.127 40.800 0.016 0.000 0.922 10 D HN 0.207 nan 8.370 nan 0.000 0.518 11 Y N 2.614 122.918 120.300 0.008 0.000 2.810 11 Y HA -0.059 4.689 4.550 0.329 0.000 0.332 11 Y C 0.114 175.978 175.900 -0.060 0.000 1.243 11 Y CA 0.313 58.437 58.100 0.041 0.000 1.537 11 Y CB 0.283 38.828 38.460 0.141 0.000 1.265 11 Y HN -0.345 nan 8.280 nan 0.000 0.572 12 K N 4.837 124.653 120.400 -0.973 0.000 2.469 12 K HA 0.723 5.245 4.320 0.337 0.000 0.254 12 K C -1.320 174.506 176.600 -1.290 0.000 0.939 12 K CA -0.756 54.936 56.287 -0.992 0.000 0.812 12 K CB 2.035 34.026 32.500 -0.848 0.000 1.301 12 K HN 0.645 nan 8.250 nan 0.000 0.433 13 A N 2.335 124.652 122.820 -0.839 0.000 2.317 13 A HA 0.740 5.262 4.320 0.337 0.000 0.327 13 A C -1.363 176.071 177.584 -0.249 0.000 1.178 13 A CA -0.434 51.374 52.037 -0.382 0.000 0.817 13 A CB 0.342 19.300 19.000 -0.069 0.000 1.189 13 A HN 0.548 nan 8.150 nan 0.000 0.489 14 Y N 0.558 121.064 120.300 0.344 0.000 2.562 14 Y HA 0.657 5.410 4.550 0.338 0.000 0.343 14 Y C -0.380 175.672 175.900 0.255 0.000 1.025 14 Y CA -1.164 57.122 58.100 0.311 0.000 1.082 14 Y CB 1.966 40.510 38.460 0.140 0.000 1.264 14 Y HN 0.588 nan 8.280 nan 0.000 0.478 15 L N 2.759 124.054 121.223 0.119 0.000 2.333 15 L HA 0.572 5.114 4.340 0.337 0.000 0.280 15 L C -0.951 175.874 176.870 -0.074 0.000 1.004 15 L CA -0.848 53.818 54.840 -0.289 0.000 0.820 15 L CB 1.335 42.824 42.059 -0.951 0.000 1.247 15 L HN 0.655 nan 8.230 nan 0.000 0.416 16 M N 4.270 123.836 119.600 -0.056 0.000 2.200 16 M HA 0.412 5.094 4.480 0.337 0.000 0.355 16 M C 0.543 176.882 176.300 0.064 0.000 1.283 16 M CA -0.149 55.143 55.300 -0.013 0.000 1.124 16 M CB 1.167 33.750 32.600 -0.029 0.000 1.625 16 M HN 0.853 nan 8.290 nan 0.000 0.463 17 A N 5.981 128.838 122.820 0.061 0.000 2.327 17 A HA 0.572 5.094 4.320 0.337 0.000 0.255 17 A C -2.476 175.099 177.584 -0.014 0.000 1.099 17 A CA -1.212 50.864 52.037 0.066 0.000 0.801 17 A CB -0.498 18.563 19.000 0.101 0.000 1.062 17 A HN 0.462 nan 8.150 nan 0.000 0.496 18 P HA 0.193 nan 4.420 nan 0.000 0.272 18 P C 0.598 177.909 177.300 0.018 0.000 1.240 18 P CA -0.315 62.751 63.100 -0.057 0.000 0.791 18 P CB 0.408 32.020 31.700 -0.147 0.000 0.978 19 L N -0.585 120.682 121.223 0.073 0.000 2.109 19 L HA -0.047 4.496 4.340 0.337 0.000 0.207 19 L C 1.210 178.192 176.870 0.188 0.000 1.086 19 L CA 1.465 56.421 54.840 0.193 0.000 0.760 19 L CB -0.457 41.688 42.059 0.143 0.000 0.910 19 L HN 0.353 nan 8.230 nan 0.000 0.437 20 K N 0.422 120.845 120.400 0.039 0.000 2.107 20 K HA 0.205 4.727 4.320 0.337 0.000 0.251 20 K C -0.056 176.513 176.600 -0.052 0.000 1.012 20 K CA -0.578 55.692 56.287 -0.027 0.000 0.920 20 K CB 0.675 33.132 32.500 -0.071 0.000 1.033 20 K HN -0.065 nan 8.250 nan 0.000 0.478 21 K N 1.354 121.661 120.400 -0.155 0.000 2.414 21 K HA -0.020 4.502 4.320 0.337 0.000 0.272 21 K C 1.384 177.888 176.600 -0.159 0.000 0.993 21 K CA -0.357 55.777 56.287 -0.255 0.000 0.964 21 K CB 0.312 32.498 32.500 -0.522 0.000 0.925 21 K HN 0.397 nan 8.250 nan 0.000 0.487 22 I N 3.426 123.915 120.570 -0.135 0.000 2.145 22 I HA -0.208 4.164 4.170 0.337 0.000 0.244 22 I C -0.829 174.958 176.117 -0.550 0.000 1.075 22 I CA 1.581 62.558 61.300 -0.538 0.000 1.332 22 I CB -1.998 35.292 38.000 -1.183 0.000 1.033 22 I HN 0.546 nan 8.210 nan 0.000 0.410 23 P HA -0.138 nan 4.420 nan 0.000 0.223 23 P C 1.124 178.298 177.300 -0.210 0.000 1.144 23 P CA 1.209 64.067 63.100 -0.404 0.000 0.783 23 P CB -0.097 31.448 31.700 -0.259 0.000 0.771 24 E N -1.428 118.665 120.200 -0.177 0.000 2.489 24 E HA 0.030 4.582 4.350 0.337 0.000 0.193 24 E C 1.099 177.645 176.600 -0.091 0.000 1.057 24 E CA 0.285 56.617 56.400 -0.113 0.000 0.866 24 E CB 0.137 29.775 29.700 -0.104 0.000 0.916 24 E HN 0.169 nan 8.360 nan 0.000 0.500 25 V N -0.714 119.133 119.914 -0.112 0.000 3.250 25 V HA 0.093 4.415 4.120 0.337 0.000 0.240 25 V C 0.756 176.844 176.094 -0.009 0.000 1.275 25 V CA 0.792 63.066 62.300 -0.043 0.000 1.206 25 V CB 1.550 33.346 31.823 -0.044 0.000 0.976 25 V HN 0.128 nan 8.190 nan 0.000 0.467 26 T N 0.105 114.614 114.554 -0.074 0.000 2.630 26 T HA 0.387 4.939 4.350 0.337 0.000 0.300 26 T C -1.836 172.788 174.700 -0.128 0.000 1.261 26 T CA -0.058 62.026 62.100 -0.027 0.000 1.060 26 T CB 1.487 70.420 68.868 0.108 0.000 1.670 26 T HN 0.491 nan 8.240 nan 0.000 0.473 27 N N -0.786 117.878 118.700 -0.061 0.000 2.362 27 N HA 0.399 5.341 4.740 0.337 0.000 0.299 27 N C 0.550 176.058 175.510 -0.003 0.000 1.170 27 N CA -0.855 52.138 53.050 -0.095 0.000 0.825 27 N CB 0.698 39.196 38.487 0.017 0.000 1.299 27 N HN 0.789 nan 8.380 nan 0.000 0.502 28 W N -0.152 121.211 121.300 0.105 0.000 2.321 28 W HA -0.152 4.710 4.660 0.337 0.000 0.306 28 W C 2.046 178.669 176.519 0.172 0.000 1.217 28 W CA 1.045 58.477 57.345 0.145 0.000 1.257 28 W CB 0.015 29.528 29.460 0.088 0.000 1.145 28 W HN 0.748 nan 8.180 nan 0.000 0.509 29 E N -0.361 120.042 120.200 0.337 0.000 2.072 29 E HA -0.172 4.380 4.350 0.337 0.000 0.191 29 E C 2.012 178.720 176.600 0.180 0.000 0.985 29 E CA 1.954 58.482 56.400 0.214 0.000 0.801 29 E CB -0.187 29.601 29.700 0.148 0.000 0.750 29 E HN 0.045 nan 8.360 nan 0.000 0.452 30 T N 0.532 115.193 114.554 0.179 0.000 2.821 30 T HA -0.152 4.400 4.350 0.337 0.000 0.267 30 T C 1.366 176.199 174.700 0.223 0.000 1.046 30 T CA 1.077 63.275 62.100 0.163 0.000 1.139 30 T CB -0.405 68.553 68.868 0.150 0.000 0.871 30 T HN 0.240 nan 8.240 nan 0.000 0.454 31 F N 2.325 122.347 119.950 0.120 0.000 2.126 31 F HA -0.106 4.622 4.527 0.335 0.000 0.299 31 F C 2.106 177.982 175.800 0.126 0.000 1.096 31 F CA 1.318 59.399 58.000 0.135 0.000 1.255 31 F CB -0.391 38.654 39.000 0.076 0.000 0.997 31 F HN 0.213 nan 8.300 nan 0.000 0.479 32 E N -0.198 119.995 120.200 -0.011 0.000 2.106 32 E HA -0.203 4.349 4.350 0.337 0.000 0.192 32 E C 1.888 178.425 176.600 -0.105 0.000 0.984 32 E CA 1.088 57.398 56.400 -0.151 0.000 0.806 32 E CB -0.275 29.424 29.700 -0.000 0.000 0.750 32 E HN 0.459 nan 8.360 nan 0.000 0.458 33 N N 1.082 119.778 118.700 -0.008 0.000 2.216 33 N HA -0.120 4.822 4.740 0.337 0.000 0.183 33 N C 1.248 176.784 175.510 0.043 0.000 1.017 33 N CA 0.934 53.996 53.050 0.020 0.000 0.861 33 N CB -0.122 38.386 38.487 0.035 0.000 0.986 33 N HN 0.146 nan 8.380 nan 0.000 0.428 34 D N 1.193 121.616 120.400 0.038 0.000 2.117 34 D HA -0.067 4.775 4.640 0.337 0.000 0.197 34 D C 2.195 178.491 176.300 -0.007 0.000 0.987 34 D CA 0.475 54.519 54.000 0.073 0.000 0.829 34 D CB -0.314 40.566 40.800 0.135 0.000 0.961 34 D HN 0.212 nan 8.370 nan 0.000 0.460 35 L N 0.413 121.526 121.223 -0.183 0.000 2.042 35 L HA -0.152 4.390 4.340 0.337 0.000 0.210 35 L C 2.572 179.397 176.870 -0.075 0.000 1.076 35 L CA 1.156 55.869 54.840 -0.211 0.000 0.749 35 L CB -0.277 41.548 42.059 -0.390 0.000 0.893 35 L HN -0.006 nan 8.230 nan 0.000 0.432 36 R N -0.904 119.584 120.500 -0.020 0.000 2.092 36 R HA -0.213 4.329 4.340 0.337 0.000 0.231 36 R C 2.174 178.562 176.300 0.146 0.000 1.119 36 R CA 1.750 57.877 56.100 0.045 0.000 0.970 36 R CB -0.496 29.837 30.300 0.054 0.000 0.864 36 R HN 0.565 nan 8.270 nan 0.000 0.440 37 W N 1.468 122.739 121.300 -0.047 0.000 2.358 37 W HA -0.202 4.648 4.660 0.316 0.000 0.303 37 W C 1.962 178.487 176.519 0.010 0.000 1.208 37 W CA 1.158 58.490 57.345 -0.021 0.000 1.274 37 W CB -0.065 29.372 29.460 -0.037 0.000 1.138 37 W HN 0.139 nan 8.180 nan 0.000 0.515 38 A N 0.965 123.745 122.820 -0.067 0.000 1.877 38 A HA -0.284 4.239 4.320 0.337 0.000 0.216 38 A C 2.019 179.628 177.584 0.041 0.000 1.186 38 A CA 2.120 54.099 52.037 -0.095 0.000 0.620 38 A CB -1.125 17.766 19.000 -0.181 0.000 0.822 38 A HN 0.380 nan 8.150 nan 0.000 0.443 39 K N -0.601 119.807 120.400 0.013 0.000 2.103 39 K HA -0.225 4.297 4.320 0.337 0.000 0.207 39 K C 2.203 178.789 176.600 -0.022 0.000 1.048 39 K CA 1.769 58.066 56.287 0.017 0.000 0.930 39 K CB -0.200 32.297 32.500 -0.005 0.000 0.716 39 K HN 0.614 nan 8.250 nan 0.000 0.444 40 Q N 0.076 119.845 119.800 -0.051 0.000 2.291 40 Q HA -0.060 4.482 4.340 0.337 0.000 0.205 40 Q C 0.732 176.617 176.000 -0.192 0.000 0.970 40 Q CA 0.897 56.655 55.803 -0.075 0.000 0.876 40 Q CB 0.203 28.953 28.738 0.019 0.000 0.935 40 Q HN 0.349 nan 8.270 nan 0.000 0.455 41 N N -1.169 117.358 118.700 -0.287 0.000 2.276 41 N HA 0.071 5.013 4.740 0.337 0.000 0.212 41 N C 0.274 175.652 175.510 -0.219 0.000 1.127 41 N CA 0.795 53.662 53.050 -0.304 0.000 0.834 41 N CB 1.378 39.597 38.487 -0.446 0.000 1.014 41 N HN 0.368 nan 8.380 nan 0.000 0.491 42 G N 0.650 109.359 108.800 -0.150 0.000 2.175 42 G HA2 -0.249 3.914 3.960 0.337 0.000 0.244 42 G HA3 -0.249 3.914 3.960 0.337 0.000 0.244 42 G C -0.172 174.636 174.900 -0.153 0.000 0.982 42 G CA -0.471 44.541 45.100 -0.147 0.000 0.641 42 G HN 0.218 nan 8.290 nan 0.000 0.527 43 F N 0.059 120.006 119.950 -0.005 0.000 2.427 43 F HA 0.561 5.275 4.527 0.311 0.000 0.352 43 F C 1.317 177.130 175.800 0.021 0.000 1.100 43 F CA -0.500 57.499 58.000 -0.002 0.000 1.191 43 F CB 0.860 39.816 39.000 -0.073 0.000 1.128 43 F HN 0.081 nan 8.300 nan 0.000 0.533 44 Y N 2.572 122.923 120.300 0.085 0.000 2.397 44 Y HA 0.499 5.249 4.550 0.333 0.000 0.292 44 Y C 0.604 176.608 175.900 0.174 0.000 1.115 44 Y CA 0.717 58.852 58.100 0.059 0.000 1.208 44 Y CB 0.212 38.634 38.460 -0.063 0.000 1.046 44 Y HN 0.513 nan 8.280 nan 0.000 0.552 45 A N -0.168 122.856 122.820 0.340 0.000 2.601 45 A HA 0.495 5.017 4.320 0.337 0.000 0.291 45 A C -1.998 175.744 177.584 0.263 0.000 1.075 45 A CA -0.650 51.529 52.037 0.237 0.000 0.671 45 A CB 0.362 19.541 19.000 0.298 0.000 1.277 45 A HN 0.183 nan 8.150 nan 0.000 0.417 46 I N 1.589 122.254 120.570 0.159 0.000 2.377 46 I HA 0.592 4.964 4.170 0.337 0.000 0.293 46 I C 0.403 176.585 176.117 0.109 0.000 0.987 46 I CA -0.142 61.249 61.300 0.152 0.000 1.185 46 I CB 1.789 39.930 38.000 0.234 0.000 1.341 46 I HN 0.853 nan 8.210 nan 0.000 0.455 47 T N 4.622 119.197 114.554 0.036 0.000 2.882 47 T HA 0.591 5.143 4.350 0.337 0.000 0.287 47 T C -0.626 173.973 174.700 -0.168 0.000 0.992 47 T CA -0.642 61.413 62.100 -0.075 0.000 1.076 47 T CB 1.670 70.497 68.868 -0.069 0.000 0.961 47 T HN 0.452 nan 8.240 nan 0.000 0.490 48 V N 2.156 121.831 119.914 -0.397 0.000 2.777 48 V HA 0.345 4.667 4.120 0.337 0.000 0.306 48 V C -1.387 174.152 176.094 -0.925 0.000 1.112 48 V CA -0.920 60.979 62.300 -0.668 0.000 0.917 48 V CB 2.074 33.231 31.823 -1.110 0.000 1.018 48 V HN 1.068 nan 8.190 nan 0.000 0.426 49 D N 5.986 125.908 120.400 -0.797 0.000 2.343 49 D HA 0.257 5.099 4.640 0.337 0.000 0.255 49 D C -1.008 174.637 176.300 -1.092 0.000 1.187 49 D CA 0.464 53.841 54.000 -1.038 0.000 0.875 49 D CB 0.989 40.972 40.800 -1.361 0.000 1.136 49 D HN 0.324 nan 8.370 nan 0.000 0.469 50 F N 2.150 121.686 119.950 -0.689 0.000 2.347 50 F HA 0.253 4.984 4.527 0.340 0.000 0.366 50 F C -0.080 175.482 175.800 -0.396 0.000 1.107 50 F CA -1.283 56.499 58.000 -0.364 0.000 1.058 50 F CB 0.358 39.276 39.000 -0.137 0.000 1.236 50 F HN 0.206 nan 8.300 nan 0.000 0.456 51 W N 3.690 125.104 121.300 0.190 0.000 2.253 51 W HA 0.075 4.936 4.660 0.334 0.000 0.322 51 W C 1.048 177.702 176.519 0.225 0.000 1.342 51 W CA -0.554 56.854 57.345 0.105 0.000 1.218 51 W CB 0.431 29.903 29.460 0.021 0.000 1.205 51 W HN 0.656 nan 8.180 nan 0.000 0.551 52 W N 2.825 124.250 121.300 0.208 0.000 2.342 52 W HA -0.148 4.713 4.660 0.336 0.000 0.297 52 W C 1.896 178.508 176.519 0.155 0.000 1.213 52 W CA 2.112 59.547 57.345 0.150 0.000 1.251 52 W CB -1.004 28.490 29.460 0.057 0.000 1.136 52 W HN 0.488 nan 8.180 nan 0.000 0.526 53 G N -0.299 108.663 108.800 0.270 0.000 2.479 53 G HA2 -0.259 3.903 3.960 0.337 0.000 0.220 53 G HA3 -0.259 3.903 3.960 0.337 0.000 0.220 53 G C 1.186 176.154 174.900 0.115 0.000 1.115 53 G CA 1.323 46.460 45.100 0.061 0.000 0.757 53 G HN 0.245 nan 8.290 nan 0.000 0.560 54 D N -0.162 120.375 120.400 0.229 0.000 2.324 54 D HA 0.097 4.939 4.640 0.337 0.000 0.212 54 D C 2.531 178.943 176.300 0.187 0.000 0.984 54 D CA 0.305 54.419 54.000 0.190 0.000 0.885 54 D CB 0.027 40.969 40.800 0.236 0.000 0.996 54 D HN 0.326 nan 8.370 nan 0.000 0.505 55 M N -0.245 119.514 119.600 0.265 0.000 2.541 55 M HA 0.083 4.765 4.480 0.337 0.000 0.252 55 M C 0.714 177.152 176.300 0.229 0.000 1.125 55 M CA 0.695 56.109 55.300 0.190 0.000 1.091 55 M CB 0.567 33.357 32.600 0.316 0.000 1.420 55 M HN -0.180 nan 8.290 nan 0.000 0.486 56 E N 0.661 121.046 120.200 0.307 0.000 4.172 56 E HA 0.061 4.613 4.350 0.337 0.000 0.197 56 E C 0.801 177.563 176.600 0.269 0.000 1.088 56 E CA -0.054 56.514 56.400 0.280 0.000 1.461 56 E CB 0.554 30.603 29.700 0.582 0.000 1.180 56 E HN 0.164 nan 8.360 nan 0.000 0.419 57 K N 0.483 120.974 120.400 0.152 0.000 2.002 57 K HA -0.128 4.394 4.320 0.337 0.000 0.209 57 K C 1.273 177.987 176.600 0.191 0.000 1.048 57 K CA 1.680 58.045 56.287 0.130 0.000 0.930 57 K CB 0.109 32.647 32.500 0.063 0.000 0.714 57 K HN 0.193 nan 8.250 nan 0.000 0.438 58 N N -0.008 118.732 118.700 0.066 0.000 2.188 58 N HA -0.041 4.902 4.740 0.337 0.000 0.184 58 N C 0.848 176.253 175.510 -0.175 0.000 1.018 58 N CA 1.386 54.427 53.050 -0.015 0.000 0.858 58 N CB 0.239 38.687 38.487 -0.066 0.000 0.989 58 N HN 0.393 nan 8.380 nan 0.000 0.426 59 G N -0.382 108.148 108.800 -0.450 0.000 2.356 59 G HA2 0.085 4.247 3.960 0.337 0.000 0.294 59 G HA3 0.085 4.247 3.960 0.337 0.000 0.294 59 G C -1.965 172.083 174.900 -1.420 0.000 1.423 59 G CA -0.789 43.580 45.100 -1.218 0.000 0.806 59 G HN -0.009 nan 8.290 nan 0.000 0.527 60 D N 0.449 119.700 120.400 -1.915 0.000 2.531 60 D HA 0.314 5.156 4.640 0.337 0.000 0.239 60 D C 0.936 176.848 176.300 -0.645 0.000 1.144 60 D CA 1.211 54.463 54.000 -1.247 0.000 0.869 60 D CB 0.501 40.800 40.800 -0.834 0.000 1.160 60 D HN 0.458 nan 8.370 nan 0.000 0.484 61 Q N 1.247 120.696 119.800 -0.584 0.000 2.460 61 Q HA -0.248 4.294 4.340 0.337 0.000 0.248 61 Q C -0.651 174.899 176.000 -0.750 0.000 0.847 61 Q CA 0.927 56.327 55.803 -0.672 0.000 1.214 61 Q CB -1.921 26.686 28.738 -0.217 0.000 1.523 61 Q HN 0.776 nan 8.270 nan 0.000 0.602 62 Q N 0.234 119.591 119.800 -0.738 0.000 2.636 62 Q HA 0.400 4.942 4.340 0.337 0.000 0.233 62 Q C -0.511 175.243 176.000 -0.411 0.000 1.143 62 Q CA -0.242 55.300 55.803 -0.434 0.000 0.969 62 Q CB 0.271 28.825 28.738 -0.308 0.000 1.185 62 Q HN 0.041 nan 8.270 nan 0.000 0.546 63 F N 0.771 120.683 119.950 -0.063 0.000 2.371 63 F HA 0.290 5.019 4.527 0.337 0.000 0.329 63 F C 0.683 176.292 175.800 -0.318 0.000 1.107 63 F CA -0.731 57.116 58.000 -0.255 0.000 1.137 63 F CB 0.845 39.665 39.000 -0.299 0.000 1.214 63 F HN 0.206 nan 8.300 nan 0.000 0.536 64 D N 1.623 121.837 120.400 -0.310 0.000 2.323 64 D HA 0.207 5.049 4.640 0.337 0.000 0.242 64 D C -0.897 175.241 176.300 -0.270 0.000 1.347 64 D CA -0.262 53.632 54.000 -0.177 0.000 0.988 64 D CB 0.206 40.987 40.800 -0.031 0.000 1.314 64 D HN 0.254 nan 8.370 nan 0.000 0.564 65 F N 1.290 121.323 119.950 0.138 0.000 2.647 65 F HA 0.090 4.818 4.527 0.336 0.000 0.300 65 F C 2.388 178.181 175.800 -0.013 0.000 1.106 65 F CA -0.165 57.861 58.000 0.043 0.000 1.313 65 F CB 0.201 39.178 39.000 -0.038 0.000 1.007 65 F HN 0.262 nan 8.300 nan 0.000 0.536 66 S N -0.445 115.351 115.700 0.160 0.000 2.368 66 S HA -0.317 4.355 4.470 0.337 0.000 0.225 66 S C 2.076 176.733 174.600 0.095 0.000 1.030 66 S CA 1.276 59.544 58.200 0.114 0.000 0.999 66 S CB -1.088 62.182 63.200 0.117 0.000 0.844 66 S HN 0.482 nan 8.310 nan 0.000 0.459 67 Y N 2.943 123.293 120.300 0.084 0.000 2.145 67 Y HA 0.015 4.766 4.550 0.335 0.000 0.286 67 Y C 2.676 178.626 175.900 0.083 0.000 1.145 67 Y CA 0.967 59.157 58.100 0.151 0.000 1.148 67 Y CB -1.129 37.458 38.460 0.210 0.000 0.981 67 Y HN 0.327 nan 8.280 nan 0.000 0.507 68 A N 0.252 122.916 122.820 -0.261 0.000 1.908 68 A HA -0.275 4.247 4.320 0.337 0.000 0.218 68 A C 2.113 179.405 177.584 -0.487 0.000 1.181 68 A CA 2.102 53.690 52.037 -0.748 0.000 0.627 68 A CB -0.799 17.566 19.000 -1.058 0.000 0.818 68 A HN 0.695 nan 8.150 nan 0.000 0.445 69 Q N -1.359 118.236 119.800 -0.342 0.000 2.079 69 Q HA -0.186 4.356 4.340 0.337 0.000 0.200 69 Q C 2.362 178.062 176.000 -0.500 0.000 0.974 69 Q CA 1.566 57.127 55.803 -0.403 0.000 0.840 69 Q CB -0.190 28.541 28.738 -0.011 0.000 0.898 69 Q HN 0.558 nan 8.270 nan 0.000 0.430 70 R N 0.616 120.892 120.500 -0.373 0.000 2.081 70 R HA -0.167 4.375 4.340 0.337 0.000 0.235 70 R C 1.808 177.669 176.300 -0.732 0.000 1.131 70 R CA 1.425 57.198 56.100 -0.545 0.000 0.960 70 R CB -0.723 29.267 30.300 -0.518 0.000 0.856 70 R HN 0.264 nan 8.270 nan 0.000 0.436 71 F N 0.537 120.063 119.950 -0.706 0.000 2.102 71 F HA -0.101 4.627 4.527 0.335 0.000 0.298 71 F C 2.047 177.714 175.800 -0.221 0.000 1.105 71 F CA 1.800 59.586 58.000 -0.358 0.000 1.239 71 F CB -0.784 38.115 39.000 -0.168 0.000 0.991 71 F HN 0.140 nan 8.300 nan 0.000 0.474 72 A N -0.358 122.418 122.820 -0.072 0.000 1.940 72 A HA -0.279 4.243 4.320 0.337 0.000 0.219 72 A C 2.080 179.450 177.584 -0.357 0.000 1.176 72 A CA 1.853 53.730 52.037 -0.267 0.000 0.631 72 A CB -0.993 17.532 19.000 -0.791 0.000 0.814 72 A HN 0.533 nan 8.150 nan 0.000 0.446 73 Q N 0.183 119.699 119.800 -0.472 0.000 2.050 73 Q HA -0.116 4.426 4.340 0.337 0.000 0.202 73 Q C 2.266 178.179 176.000 -0.144 0.000 0.980 73 Q CA 2.336 58.021 55.803 -0.196 0.000 0.840 73 Q CB -0.595 28.030 28.738 -0.188 0.000 0.898 73 Q HN 0.533 nan 8.270 nan 0.000 0.424 74 S N -0.995 114.578 115.700 -0.211 0.000 2.382 74 S HA -0.097 4.575 4.470 0.337 0.000 0.228 74 S C 1.864 176.411 174.600 -0.087 0.000 1.027 74 S CA 1.067 59.217 58.200 -0.084 0.000 0.991 74 S CB -0.278 62.990 63.200 0.114 0.000 0.823 74 S HN 0.270 nan 8.310 nan 0.000 0.469 75 V N 2.036 121.887 119.914 -0.105 0.000 2.343 75 V HA -0.197 4.125 4.120 0.337 0.000 0.247 75 V C 2.419 178.477 176.094 -0.060 0.000 1.051 75 V CA 1.786 64.026 62.300 -0.099 0.000 1.036 75 V CB -0.515 31.308 31.823 -0.001 0.000 0.654 75 V HN 0.455 nan 8.190 nan 0.000 0.451 76 K N 0.237 120.622 120.400 -0.024 0.000 2.026 76 K HA -0.223 4.299 4.320 0.337 0.000 0.208 76 K C 2.007 178.601 176.600 -0.011 0.000 1.048 76 K CA 1.834 58.127 56.287 0.010 0.000 0.929 76 K CB -0.214 32.328 32.500 0.069 0.000 0.713 76 K HN 0.440 nan 8.250 nan 0.000 0.439 77 N N 0.778 119.464 118.700 -0.023 0.000 2.205 77 N HA -0.149 4.793 4.740 0.337 0.000 0.186 77 N C 1.443 176.933 175.510 -0.033 0.000 1.015 77 N CA 1.376 54.413 53.050 -0.022 0.000 0.862 77 N CB -0.285 38.191 38.487 -0.019 0.000 0.986 77 N HN 0.300 nan 8.380 nan 0.000 0.429 78 A N -0.032 122.750 122.820 -0.063 0.000 2.238 78 A HA 0.367 4.889 4.320 0.337 0.000 0.208 78 A C 1.394 178.943 177.584 -0.059 0.000 1.177 78 A CA 0.709 52.700 52.037 -0.076 0.000 0.804 78 A CB -0.475 18.436 19.000 -0.149 0.000 0.823 78 A HN 0.303 nan 8.150 nan 0.000 0.482 79 G N -1.489 107.282 108.800 -0.047 0.000 2.246 79 G HA2 -0.254 3.908 3.960 0.337 0.000 0.273 79 G HA3 -0.254 3.908 3.960 0.337 0.000 0.273 79 G C -0.019 174.841 174.900 -0.066 0.000 1.055 79 G CA 0.928 46.004 45.100 -0.041 0.000 0.851 79 G HN 0.640 nan 8.290 nan 0.000 0.500 80 M N -0.929 118.622 119.600 -0.080 0.000 2.872 80 M HA 0.865 5.547 4.480 0.337 0.000 0.290 80 M C -0.143 176.093 176.300 -0.106 0.000 1.180 80 M CA -0.911 54.324 55.300 -0.108 0.000 0.839 80 M CB 1.073 33.607 32.600 -0.111 0.000 1.667 80 M HN -0.068 nan 8.290 nan 0.000 0.512 81 K N 1.550 121.866 120.400 -0.139 0.000 2.340 81 K HA 0.701 5.223 4.320 0.337 0.000 0.244 81 K C -1.239 175.364 176.600 0.005 0.000 0.973 81 K CA -0.503 55.721 56.287 -0.105 0.000 0.828 81 K CB 2.011 34.345 32.500 -0.277 0.000 1.226 81 K HN 0.934 nan 8.250 nan 0.000 0.437 82 M N -0.162 119.467 119.600 0.049 0.000 2.531 82 M HA 0.578 5.261 4.480 0.337 0.000 0.286 82 M C -1.219 175.083 176.300 0.003 0.000 1.232 82 M CA -0.822 54.534 55.300 0.094 0.000 0.877 82 M CB 1.915 34.648 32.600 0.221 0.000 1.726 82 M HN 0.376 nan 8.290 nan 0.000 0.463 83 I N 2.606 123.143 120.570 -0.055 0.000 2.464 83 I HA 0.428 4.801 4.170 0.337 0.000 0.277 83 I C -2.493 173.510 176.117 -0.191 0.000 1.040 83 I CA -1.860 59.346 61.300 -0.157 0.000 1.153 83 I CB 1.838 39.702 38.000 -0.227 0.000 1.274 83 I HN 0.432 nan 8.210 nan 0.000 0.469 84 P HA 0.272 nan 4.420 nan 0.000 0.275 84 P C -0.644 176.464 177.300 -0.321 0.000 1.227 84 P CA 0.024 62.955 63.100 -0.282 0.000 0.781 84 P CB 0.786 32.519 31.700 0.054 0.000 0.906 85 I N 3.778 124.091 120.570 -0.428 0.000 2.382 85 I HA 0.256 4.628 4.170 0.337 0.000 0.286 85 I C 0.077 175.959 176.117 -0.393 0.000 1.002 85 I CA -0.838 60.261 61.300 -0.335 0.000 1.135 85 I CB 1.250 39.034 38.000 -0.359 0.000 1.288 85 I HN 0.087 nan 8.210 nan 0.000 0.448 86 I N 5.195 125.546 120.570 -0.365 0.000 2.278 86 I HA 0.058 4.430 4.170 0.337 0.000 0.300 86 I C 0.547 176.531 176.117 -0.222 0.000 1.174 86 I CA 0.271 61.361 61.300 -0.350 0.000 1.347 86 I CB -0.618 37.180 38.000 -0.337 0.000 1.473 86 I HN 0.469 nan 8.210 nan 0.000 0.595 87 S N 4.083 119.623 115.700 -0.266 0.000 3.065 87 S HA 0.056 4.728 4.470 0.337 0.000 0.311 87 S C 1.467 176.061 174.600 -0.011 0.000 1.204 87 S CA -0.365 57.704 58.200 -0.219 0.000 1.040 87 S CB -0.372 62.339 63.200 -0.815 0.000 1.436 87 S HN 0.701 nan 8.310 nan 0.000 0.532 88 T N -0.025 114.567 114.554 0.063 0.000 3.380 88 T HA 0.036 4.588 4.350 0.337 0.000 0.250 88 T C 0.481 175.451 174.700 0.451 0.000 1.082 88 T CA -0.281 61.897 62.100 0.130 0.000 0.968 88 T CB -0.602 67.971 68.868 -0.493 0.000 1.027 88 T HN 0.746 nan 8.240 nan 0.000 0.575 89 H N -0.898 118.387 119.070 0.358 0.000 2.771 89 H HA 0.504 5.261 4.556 0.336 0.000 0.367 89 H C -0.600 174.964 175.328 0.394 0.000 1.172 89 H CA -1.178 55.085 56.048 0.358 0.000 1.186 89 H CB 1.234 31.163 29.762 0.277 0.000 1.790 89 H HN 0.265 nan 8.280 nan 0.000 0.556 90 Q N 0.936 120.906 119.800 0.283 0.000 2.327 90 Q HA 0.268 4.811 4.340 0.337 0.000 0.254 90 Q C -0.936 175.023 176.000 -0.068 0.000 0.952 90 Q CA -0.527 55.318 55.803 0.070 0.000 0.884 90 Q CB 0.787 29.572 28.738 0.078 0.000 1.224 90 Q HN 0.582 nan 8.270 nan 0.000 0.422 91 c N 3.995 122.290 118.600 -0.509 0.000 2.307 91 c HA 0.857 5.629 4.570 0.337 0.000 0.340 91 c C 0.134 174.006 174.090 -0.365 0.000 1.275 91 c CA 1.114 57.006 56.329 -0.728 0.000 1.811 91 c CB -0.785 40.695 42.510 -1.717 0.000 2.372 91 c HN 1.011 nan 8.230 nan 0.000 0.531 92 G N 3.807 112.499 108.800 -0.180 0.000 3.014 92 G HA2 0.473 4.635 3.960 0.337 0.000 0.683 92 G HA3 0.473 4.635 3.960 0.337 0.000 0.683 92 G C 0.392 175.259 174.900 -0.055 0.000 1.271 92 G CA 0.199 45.229 45.100 -0.118 0.000 0.843 92 G HN 2.314 nan 8.290 nan 0.000 0.612 93 G N 0.928 109.708 108.800 -0.034 0.000 2.238 93 G HA2 -0.189 3.974 3.960 0.337 0.000 0.217 93 G HA3 -0.189 3.974 3.960 0.337 0.000 0.217 93 G C 0.224 175.125 174.900 0.003 0.000 0.996 93 G CA 0.610 45.699 45.100 -0.017 0.000 0.632 93 G HN 1.246 nan 8.290 nan 0.000 0.503 94 N N -0.045 118.665 118.700 0.017 0.000 2.459 94 N HA 0.485 5.427 4.740 0.337 0.000 0.288 94 N C 0.179 175.714 175.510 0.041 0.000 1.186 94 N CA -0.183 52.891 53.050 0.040 0.000 0.917 94 N CB 2.134 40.656 38.487 0.058 0.000 1.219 94 N HN 0.289 nan 8.380 nan 0.000 0.525 95 V N 1.194 121.141 119.914 0.055 0.000 2.539 95 V HA 0.149 4.471 4.120 0.337 0.000 0.300 95 V C 1.351 177.463 176.094 0.029 0.000 1.019 95 V CA 1.874 64.192 62.300 0.030 0.000 1.160 95 V CB -0.551 31.282 31.823 0.017 0.000 0.901 95 V HN 0.991 nan 8.190 nan 0.000 0.481 96 G N 4.490 113.300 108.800 0.016 0.000 2.179 96 G HA2 -0.215 3.948 3.960 0.337 0.000 0.260 96 G HA3 -0.215 3.948 3.960 0.337 0.000 0.260 96 G C -0.062 174.853 174.900 0.025 0.000 0.977 96 G CA 0.216 45.328 45.100 0.021 0.000 0.641 96 G HN 0.804 nan 8.290 nan 0.000 0.533 97 D N 1.057 121.469 120.400 0.020 0.000 2.417 97 D HA 0.457 5.299 4.640 0.337 0.000 0.250 97 D C -0.079 176.211 176.300 -0.016 0.000 1.166 97 D CA 0.421 54.425 54.000 0.006 0.000 0.881 97 D CB 1.211 42.006 40.800 -0.009 0.000 1.164 97 D HN 0.202 nan 8.370 nan 0.000 0.467 98 D N 2.234 122.620 120.400 -0.024 0.000 2.443 98 D HA 0.262 5.104 4.640 0.337 0.000 0.281 98 D C -1.044 175.215 176.300 -0.069 0.000 1.210 98 D CA -0.485 53.495 54.000 -0.034 0.000 0.875 98 D CB -0.385 40.410 40.800 -0.009 0.000 1.125 98 D HN 0.441 nan 8.370 nan 0.000 0.503 99 c N 0.676 119.209 118.600 -0.113 0.000 3.209 99 c HA 0.743 5.516 4.570 0.337 0.000 0.353 99 c C -1.240 172.724 174.090 -0.210 0.000 1.436 99 c CA -1.119 55.099 56.329 -0.184 0.000 1.186 99 c CB 1.089 43.431 42.510 -0.280 0.000 1.550 99 c HN 0.416 nan 8.230 nan 0.000 0.435 100 N N -0.460 118.080 118.700 -0.267 0.000 2.976 100 N HA 0.498 5.440 4.740 0.337 0.000 0.220 100 N C -1.712 173.630 175.510 -0.279 0.000 1.428 100 N CA -0.145 52.765 53.050 -0.234 0.000 0.748 100 N CB 1.107 39.503 38.487 -0.151 0.000 1.484 100 N HN 0.886 nan 8.380 nan 0.000 0.578 101 V N 3.449 123.123 119.914 -0.400 0.000 2.380 101 V HA 0.488 4.810 4.120 0.337 0.000 0.268 101 V C -2.193 173.743 176.094 -0.264 0.000 1.008 101 V CA -1.280 60.792 62.300 -0.380 0.000 0.823 101 V CB 1.131 32.566 31.823 -0.647 0.000 1.053 101 V HN 0.405 nan 8.190 nan 0.000 0.446 102 P HA 0.313 nan 4.420 nan 0.000 0.274 102 P C 0.269 177.541 177.300 -0.047 0.000 1.246 102 P CA -0.314 62.754 63.100 -0.054 0.000 0.795 102 P CB 0.712 32.395 31.700 -0.029 0.000 1.006 103 I N -1.836 118.728 120.570 -0.011 0.000 2.882 103 I HA 0.321 4.694 4.170 0.337 0.000 0.286 103 I C -2.249 173.606 176.117 -0.436 0.000 1.139 103 I CA -2.523 58.649 61.300 -0.214 0.000 1.379 103 I CB -0.540 37.323 38.000 -0.228 0.000 1.410 103 I HN 0.144 nan 8.210 nan 0.000 0.594 104 P HA -0.097 nan 4.420 nan 0.000 0.257 104 P C 0.714 177.566 177.300 -0.747 0.000 1.153 104 P CA 0.564 63.180 63.100 -0.807 0.000 0.762 104 P CB 0.474 31.383 31.700 -1.319 0.000 0.743 105 S N 4.109 119.642 115.700 -0.278 0.000 2.419 105 S HA -0.172 4.500 4.470 0.337 0.000 0.235 105 S C 1.650 176.231 174.600 -0.031 0.000 1.019 105 S CA 0.624 58.811 58.200 -0.022 0.000 0.982 105 S CB -1.061 62.177 63.200 0.063 0.000 0.789 105 S HN 0.686 nan 8.310 nan 0.000 0.490 106 W N 1.121 122.361 121.300 -0.100 0.000 2.425 106 W HA 0.093 4.955 4.660 0.337 0.000 0.277 106 W C 1.814 178.242 176.519 -0.153 0.000 1.231 106 W CA 0.431 57.720 57.345 -0.093 0.000 1.248 106 W CB -1.170 28.226 29.460 -0.106 0.000 1.117 106 W HN 0.254 nan 8.180 nan 0.000 0.568 107 V N 1.962 121.258 119.914 -1.030 0.000 2.453 107 V HA -0.303 4.019 4.120 0.337 0.000 0.252 107 V C 1.899 177.670 176.094 -0.538 0.000 1.068 107 V CA 2.327 64.032 62.300 -0.992 0.000 1.070 107 V CB -0.751 30.168 31.823 -1.508 0.000 0.664 107 V HN 0.294 nan 8.190 nan 0.000 0.461 108 W N 0.011 121.214 121.300 -0.161 0.000 2.721 108 W HA -0.002 4.860 4.660 0.336 0.000 0.245 108 W C 1.975 178.503 176.519 0.015 0.000 1.276 108 W CA 0.763 58.080 57.345 -0.047 0.000 1.342 108 W CB -0.575 28.852 29.460 -0.055 0.000 1.135 108 W HN 0.315 nan 8.180 nan 0.000 0.654 109 N N -0.109 118.698 118.700 0.180 0.000 2.270 109 N HA -0.049 4.893 4.740 0.337 0.000 0.198 109 N C 1.486 177.073 175.510 0.128 0.000 1.117 109 N CA -0.084 53.062 53.050 0.160 0.000 0.845 109 N CB 0.117 38.700 38.487 0.160 0.000 0.980 109 N HN 0.099 nan 8.380 nan 0.000 0.486 110 Q N 0.413 120.277 119.800 0.107 0.000 2.435 110 Q HA 0.110 4.652 4.340 0.337 0.000 0.207 110 Q C -0.025 176.005 176.000 0.049 0.000 0.956 110 Q CA 0.975 56.831 55.803 0.089 0.000 0.917 110 Q CB 0.412 29.199 28.738 0.081 0.000 0.997 110 Q HN 0.196 nan 8.270 nan 0.000 0.497 111 K N -0.513 119.918 120.400 0.050 0.000 2.502 111 K HA 0.257 4.779 4.320 0.337 0.000 0.257 111 K C 0.368 176.998 176.600 0.050 0.000 0.938 111 K CA -0.204 56.093 56.287 0.018 0.000 0.819 111 K CB 1.868 34.340 32.500 -0.047 0.000 1.333 111 K HN -0.094 nan 8.250 nan 0.000 0.434 112 S N -1.214 114.506 115.700 0.033 0.000 2.535 112 S HA -0.005 4.667 4.470 0.337 0.000 0.214 112 S C 0.467 175.098 174.600 0.051 0.000 0.980 112 S CA 0.085 58.316 58.200 0.052 0.000 0.907 112 S CB -0.165 63.061 63.200 0.043 0.000 0.790 112 S HN 0.633 nan 8.310 nan 0.000 0.510 113 D N 2.178 122.585 120.400 0.013 0.000 2.511 113 D HA 0.233 5.075 4.640 0.337 0.000 0.283 113 D C -0.143 176.142 176.300 -0.026 0.000 1.198 113 D CA -0.313 53.686 54.000 -0.001 0.000 1.097 113 D CB -0.129 40.647 40.800 -0.040 0.000 1.160 113 D HN 0.185 nan 8.370 nan 0.000 0.589 114 D N -2.087 118.243 120.400 -0.118 0.000 2.559 114 D HA 0.051 4.894 4.640 0.337 0.000 0.234 114 D C 0.885 176.863 176.300 -0.537 0.000 1.226 114 D CA -0.199 53.557 54.000 -0.407 0.000 0.830 114 D CB -0.297 40.312 40.800 -0.319 0.000 1.028 114 D HN 0.221 nan 8.370 nan 0.000 0.492 115 S N -0.409 115.003 115.700 -0.480 0.000 2.453 115 S HA -0.088 4.584 4.470 0.337 0.000 0.231 115 S C 1.624 175.964 174.600 -0.434 0.000 1.005 115 S CA 0.147 57.901 58.200 -0.743 0.000 0.949 115 S CB -0.226 62.006 63.200 -1.612 0.000 0.774 115 S HN 0.154 nan 8.310 nan 0.000 0.510 116 L N 0.725 121.788 121.223 -0.266 0.000 2.240 116 L HA 0.291 4.833 4.340 0.337 0.000 0.211 116 L C 0.938 177.906 176.870 0.162 0.000 1.106 116 L CA 0.544 55.376 54.840 -0.013 0.000 0.793 116 L CB -1.053 41.130 42.059 0.206 0.000 0.927 116 L HN 0.646 nan 8.230 nan 0.000 0.446 117 Y N -3.914 116.435 120.300 0.082 0.000 2.730 117 Y HA 0.684 5.436 4.550 0.337 0.000 0.325 117 Y C -0.397 175.382 175.900 -0.202 0.000 1.132 117 Y CA -2.348 55.748 58.100 -0.005 0.000 1.206 117 Y CB 0.200 38.650 38.460 -0.016 0.000 1.390 117 Y HN -0.220 nan 8.280 nan 0.000 0.555 118 F N 0.212 120.400 119.950 0.398 0.000 2.523 118 F HA 0.651 5.380 4.527 0.338 0.000 0.329 118 F C -0.116 175.885 175.800 0.336 0.000 1.061 118 F CA -0.996 57.177 58.000 0.289 0.000 0.967 118 F CB 2.034 41.181 39.000 0.246 0.000 1.218 118 F HN 0.357 nan 8.300 nan 0.000 0.480 119 K N 0.947 121.637 120.400 0.483 0.000 2.535 119 K HA 0.442 4.965 4.320 0.337 0.000 0.250 119 K C -0.658 176.187 176.600 0.408 0.000 0.948 119 K CA -0.529 55.990 56.287 0.388 0.000 0.796 119 K CB 1.650 34.361 32.500 0.351 0.000 1.216 119 K HN 0.806 nan 8.250 nan 0.000 0.432 120 S N 1.980 117.851 115.700 0.285 0.000 2.661 120 S HA 0.138 4.811 4.470 0.337 0.000 0.265 120 S C 0.951 175.551 174.600 0.001 0.000 1.225 120 S CA -0.273 58.069 58.200 0.236 0.000 0.986 120 S CB 1.026 64.294 63.200 0.112 0.000 1.008 120 S HN 0.722 nan 8.310 nan 0.000 0.565 121 E N 0.389 120.426 120.200 -0.270 0.000 2.130 121 E HA -0.147 4.405 4.350 0.337 0.000 0.196 121 E C 1.574 177.901 176.600 -0.455 0.000 0.998 121 E CA 1.769 57.664 56.400 -0.843 0.000 0.806 121 E CB -0.478 28.982 29.700 -0.400 0.000 0.738 121 E HN 0.909 nan 8.360 nan 0.000 0.459 122 T N -3.542 110.896 114.554 -0.193 0.000 3.122 122 T HA 0.372 4.924 4.350 0.337 0.000 0.250 122 T C 1.306 175.976 174.700 -0.049 0.000 1.067 122 T CA 0.204 62.240 62.100 -0.106 0.000 0.966 122 T CB 0.872 69.706 68.868 -0.057 0.000 1.002 122 T HN 0.280 nan 8.240 nan 0.000 0.542 123 G N 1.183 109.969 108.800 -0.023 0.000 2.175 123 G HA2 -0.245 3.917 3.960 0.337 0.000 0.244 123 G HA3 -0.245 3.917 3.960 0.337 0.000 0.244 123 G C 0.166 175.104 174.900 0.063 0.000 0.982 123 G CA -0.080 45.046 45.100 0.043 0.000 0.641 123 G HN 0.664 nan 8.290 nan 0.000 0.527 124 T N 1.582 116.168 114.554 0.053 0.000 2.829 124 T HA 0.414 4.966 4.350 0.337 0.000 0.293 124 T C 0.740 175.495 174.700 0.092 0.000 0.970 124 T CA 0.114 62.244 62.100 0.050 0.000 1.168 124 T CB 1.964 70.855 68.868 0.038 0.000 0.911 124 T HN 0.427 nan 8.240 nan 0.000 0.535 125 V N 5.199 125.144 119.914 0.051 0.000 2.546 125 V HA 0.323 4.645 4.120 0.337 0.000 0.284 125 V C 0.528 176.642 176.094 0.033 0.000 1.050 125 V CA -0.722 61.612 62.300 0.057 0.000 0.981 125 V CB 1.234 32.984 31.823 -0.121 0.000 0.990 125 V HN 0.819 nan 8.190 nan 0.000 0.474 126 N N 3.700 122.488 118.700 0.148 0.000 2.296 126 N HA 0.417 5.359 4.740 0.337 0.000 0.294 126 N C -0.640 174.983 175.510 0.189 0.000 1.033 126 N CA -0.590 52.545 53.050 0.141 0.000 0.839 126 N CB 2.099 40.693 38.487 0.177 0.000 1.395 126 N HN 0.636 nan 8.380 nan 0.000 0.479 127 K N 2.406 122.816 120.400 0.016 0.000 2.972 127 K HA 0.197 4.720 4.320 0.337 0.000 0.209 127 K C 0.241 177.007 176.600 0.278 0.000 1.128 127 K CA -0.107 56.137 56.287 -0.072 0.000 1.024 127 K CB 0.906 32.857 32.500 -0.914 0.000 0.754 127 K HN 0.555 nan 8.250 nan 0.000 0.454 128 E N 0.516 120.897 120.200 0.301 0.000 2.208 128 E HA -0.063 4.489 4.350 0.337 0.000 0.193 128 E C 0.578 177.427 176.600 0.416 0.000 0.988 128 E CA 0.814 57.385 56.400 0.285 0.000 0.828 128 E CB 0.438 30.247 29.700 0.181 0.000 0.763 128 E HN 0.071 nan 8.360 nan 0.000 0.478 129 T N -0.966 113.917 114.554 0.548 0.000 2.786 129 T HA 0.322 4.874 4.350 0.337 0.000 0.316 129 T C -1.440 173.609 174.700 0.580 0.000 1.503 129 T CA -0.775 61.648 62.100 0.539 0.000 1.019 129 T CB 0.784 69.926 68.868 0.457 0.000 1.415 129 T HN -0.069 nan 8.240 nan 0.000 0.496 130 L N 3.399 124.855 121.223 0.388 0.000 2.453 130 L HA 0.311 4.853 4.340 0.337 0.000 0.272 130 L C 1.062 177.954 176.870 0.036 0.000 1.182 130 L CA -0.576 54.367 54.840 0.173 0.000 0.858 130 L CB 0.366 42.483 42.059 0.096 0.000 1.120 130 L HN 0.629 nan 8.230 nan 0.000 0.474 131 N N 5.698 124.248 118.700 -0.251 0.000 2.438 131 N HA 0.018 4.960 4.740 0.337 0.000 0.267 131 N C -1.510 173.851 175.510 -0.250 0.000 1.222 131 N CA -1.282 51.421 53.050 -0.578 0.000 0.930 131 N CB 1.210 39.308 38.487 -0.649 0.000 1.083 131 N HN 0.344 nan 8.380 nan 0.000 0.476 132 P HA -0.147 nan 4.420 nan 0.000 0.223 132 P C 1.507 178.722 177.300 -0.142 0.000 1.144 132 P CA 0.837 63.703 63.100 -0.390 0.000 0.783 132 P CB 0.392 31.700 31.700 -0.652 0.000 0.771 133 L N -0.633 120.564 121.223 -0.044 0.000 2.275 133 L HA -0.038 4.505 4.340 0.337 0.000 0.215 133 L C 1.779 178.778 176.870 0.216 0.000 1.119 133 L CA 0.686 55.590 54.840 0.107 0.000 0.790 133 L CB -0.649 41.544 42.059 0.223 0.000 0.919 133 L HN -0.081 nan 8.230 nan 0.000 0.443 134 A N -0.339 122.529 122.820 0.080 0.000 3.135 134 A HA 0.152 4.674 4.320 0.337 0.000 0.253 134 A C 1.718 179.289 177.584 -0.021 0.000 1.638 134 A CA 0.342 52.382 52.037 0.004 0.000 1.295 134 A CB -0.423 18.501 19.000 -0.126 0.000 1.106 134 A HN 0.422 nan 8.150 nan 0.000 0.648 135 S N 0.845 116.560 115.700 0.026 0.000 2.419 135 S HA -0.233 4.440 4.470 0.337 0.000 0.235 135 S C 1.505 176.090 174.600 -0.025 0.000 1.019 135 S CA 1.324 59.521 58.200 -0.004 0.000 0.982 135 S CB -0.340 62.878 63.200 0.031 0.000 0.789 135 S HN 0.772 nan 8.310 nan 0.000 0.490 136 D N 2.046 122.447 120.400 0.002 0.000 2.097 136 D HA -0.095 4.747 4.640 0.337 0.000 0.197 136 D C 2.005 178.293 176.300 -0.021 0.000 0.984 136 D CA 1.180 55.180 54.000 -0.000 0.000 0.826 136 D CB -0.874 39.937 40.800 0.020 0.000 0.973 136 D HN 0.428 nan 8.370 nan 0.000 0.460 137 V N 1.183 121.075 119.914 -0.036 0.000 2.358 137 V HA -0.191 4.131 4.120 0.337 0.000 0.246 137 V C 2.708 178.763 176.094 -0.065 0.000 1.047 137 V CA 0.931 63.215 62.300 -0.027 0.000 1.035 137 V CB -0.352 31.445 31.823 -0.043 0.000 0.658 137 V HN 0.155 nan 8.190 nan 0.000 0.452 138 I N 0.328 120.795 120.570 -0.172 0.000 2.127 138 I HA -0.244 4.128 4.170 0.337 0.000 0.241 138 I C 2.607 178.522 176.117 -0.337 0.000 1.075 138 I CA 1.890 62.930 61.300 -0.433 0.000 1.334 138 I CB -1.328 36.395 38.000 -0.463 0.000 1.040 138 I HN 0.350 nan 8.210 nan 0.000 0.405 139 R N 1.318 121.709 120.500 -0.182 0.000 2.096 139 R HA -0.244 4.298 4.340 0.337 0.000 0.240 139 R C 2.386 178.648 176.300 -0.064 0.000 1.139 139 R CA 2.161 58.193 56.100 -0.112 0.000 0.952 139 R CB -0.200 30.066 30.300 -0.056 0.000 0.854 139 R HN 0.310 nan 8.270 nan 0.000 0.436 140 K N -0.012 120.376 120.400 -0.020 0.000 1.973 140 K HA -0.161 4.361 4.320 0.337 0.000 0.210 140 K C 1.927 178.574 176.600 0.078 0.000 1.045 140 K CA 1.697 58.006 56.287 0.037 0.000 0.937 140 K CB -0.061 32.479 32.500 0.067 0.000 0.721 140 K HN 0.128 nan 8.250 nan 0.000 0.438 141 E N 0.235 120.511 120.200 0.126 0.000 2.038 141 E HA -0.208 4.344 4.350 0.337 0.000 0.195 141 E C 2.194 178.836 176.600 0.071 0.000 1.000 141 E CA 1.449 57.986 56.400 0.228 0.000 0.803 141 E CB -0.657 29.267 29.700 0.373 0.000 0.750 141 E HN 0.422 nan 8.360 nan 0.000 0.448 142 Y N 0.840 120.909 120.300 -0.385 0.000 2.181 142 Y HA -0.061 4.691 4.550 0.337 0.000 0.288 142 Y C 2.589 178.012 175.900 -0.794 0.000 1.146 142 Y CA 0.927 58.557 58.100 -0.783 0.000 1.164 142 Y CB -1.219 36.754 38.460 -0.812 0.000 0.982 142 Y HN 0.116 nan 8.280 nan 0.000 0.515 143 G N -0.225 108.431 108.800 -0.241 0.000 2.446 143 G HA2 -0.251 3.911 3.960 0.337 0.000 0.217 143 G HA3 -0.251 3.911 3.960 0.337 0.000 0.217 143 G C 1.542 176.400 174.900 -0.069 0.000 1.168 143 G CA 1.104 46.113 45.100 -0.153 0.000 0.771 143 G HN 0.437 nan 8.290 nan 0.000 0.551 144 E N -0.296 119.919 120.200 0.026 0.000 2.072 144 E HA -0.071 4.481 4.350 0.337 0.000 0.191 144 E C 2.399 179.074 176.600 0.124 0.000 0.985 144 E CA 0.682 57.172 56.400 0.150 0.000 0.801 144 E CB -0.179 29.706 29.700 0.309 0.000 0.750 144 E HN 0.329 nan 8.360 nan 0.000 0.452 145 L N 0.484 121.760 121.223 0.089 0.000 1.994 145 L HA -0.197 4.345 4.340 0.337 0.000 0.208 145 L C 2.109 179.041 176.870 0.103 0.000 1.071 145 L CA 1.720 56.596 54.840 0.060 0.000 0.745 145 L CB -0.587 41.415 42.059 -0.095 0.000 0.892 145 L HN 0.097 nan 8.230 nan 0.000 0.431 146 Y N -0.013 120.247 120.300 -0.067 0.000 2.165 146 Y HA -0.206 4.547 4.550 0.337 0.000 0.286 146 Y C 2.711 178.551 175.900 -0.100 0.000 1.155 146 Y CA 1.493 59.547 58.100 -0.077 0.000 1.164 146 Y CB -1.859 36.393 38.460 -0.347 0.000 0.978 146 Y HN 0.245 nan 8.280 nan 0.000 0.513 147 T N 0.117 114.689 114.554 0.031 0.000 2.708 147 T HA -0.148 4.404 4.350 0.337 0.000 0.266 147 T C 2.237 176.919 174.700 -0.031 0.000 1.037 147 T CA 1.543 63.633 62.100 -0.016 0.000 1.146 147 T CB -0.618 68.244 68.868 -0.009 0.000 0.865 147 T HN 0.393 nan 8.240 nan 0.000 0.435 148 A N 0.746 123.497 122.820 -0.115 0.000 1.930 148 A HA 0.024 4.546 4.320 0.337 0.000 0.217 148 A C 2.009 179.291 177.584 -0.504 0.000 1.175 148 A CA 1.119 53.006 52.037 -0.250 0.000 0.627 148 A CB -0.904 17.726 19.000 -0.617 0.000 0.815 148 A HN 0.485 nan 8.150 nan 0.000 0.443 149 F N 0.932 120.485 119.950 -0.663 0.000 2.146 149 F HA -0.016 4.712 4.527 0.336 0.000 0.298 149 F C 2.477 178.094 175.800 -0.304 0.000 1.096 149 F CA 1.064 58.532 58.000 -0.887 0.000 1.275 149 F CB -0.315 38.472 39.000 -0.355 0.000 1.008 149 F HN 0.246 nan 8.300 nan 0.000 0.480 150 A N 0.416 123.353 122.820 0.195 0.000 1.902 150 A HA -0.081 4.441 4.320 0.337 0.000 0.217 150 A C 2.414 180.036 177.584 0.063 0.000 1.181 150 A CA 1.835 54.126 52.037 0.423 0.000 0.623 150 A CB -1.555 17.756 19.000 0.519 0.000 0.818 150 A HN 0.490 nan 8.150 nan 0.000 0.443 151 A N -0.134 122.641 122.820 -0.074 0.000 1.858 151 A HA 0.167 4.689 4.320 0.337 0.000 0.216 151 A C 2.521 180.015 177.584 -0.150 0.000 1.190 151 A CA 2.157 54.129 52.037 -0.108 0.000 0.617 151 A CB -1.109 17.846 19.000 -0.074 0.000 0.827 151 A HN 1.115 nan 8.150 nan 0.000 0.443 152 A N -1.379 121.286 122.820 -0.258 0.000 1.972 152 A HA -0.050 4.473 4.320 0.337 0.000 0.219 152 A C 1.939 179.399 177.584 -0.206 0.000 1.169 152 A CA 1.837 53.738 52.037 -0.226 0.000 0.635 152 A CB -0.344 18.469 19.000 -0.312 0.000 0.810 152 A HN 0.428 nan 8.150 nan 0.000 0.446 153 M N -1.038 118.382 119.600 -0.300 0.000 2.428 153 M HA 0.134 4.816 4.480 0.337 0.000 0.239 153 M C 1.587 177.980 176.300 0.155 0.000 1.121 153 M CA 0.481 55.727 55.300 -0.091 0.000 1.019 153 M CB -0.626 31.678 32.600 -0.493 0.000 1.485 153 M HN 0.540 nan 8.290 nan 0.000 0.484 154 K N 2.030 122.427 120.400 -0.004 0.000 2.074 154 K HA -0.139 4.383 4.320 0.337 0.000 0.209 154 K C -0.894 175.614 176.600 -0.154 0.000 1.048 154 K CA 1.483 57.663 56.287 -0.178 0.000 0.926 154 K CB -0.637 31.709 32.500 -0.257 0.000 0.713 154 K HN 0.167 nan 8.250 nan 0.000 0.444 155 P HA -0.121 nan 4.420 nan 0.000 0.239 155 P C -0.201 176.818 177.300 -0.469 0.000 1.184 155 P CA 1.002 63.867 63.100 -0.392 0.000 0.760 155 P CB 0.008 31.387 31.700 -0.534 0.000 0.884 156 Y N -0.620 119.687 120.300 0.011 0.000 2.660 156 Y HA 0.275 5.028 4.550 0.338 0.000 0.254 156 Y C 2.203 178.166 175.900 0.105 0.000 1.176 156 Y CA -0.659 57.461 58.100 0.033 0.000 1.195 156 Y CB -0.132 38.329 38.460 0.002 0.000 1.190 156 Y HN -0.151 nan 8.280 nan 0.000 0.535 157 K N 1.355 121.902 120.400 0.245 0.000 2.113 157 K HA -0.229 4.293 4.320 0.337 0.000 0.208 157 K C 1.261 177.981 176.600 0.200 0.000 1.047 157 K CA 2.224 58.701 56.287 0.317 0.000 0.928 157 K CB -0.115 32.456 32.500 0.117 0.000 0.716 157 K HN 0.478 nan 8.250 nan 0.000 0.446 158 D N 0.568 121.043 120.400 0.124 0.000 2.221 158 D HA -0.140 4.702 4.640 0.337 0.000 0.204 158 D C 1.709 178.062 176.300 0.089 0.000 0.982 158 D CA 1.491 55.544 54.000 0.089 0.000 0.857 158 D CB -0.217 40.617 40.800 0.057 0.000 0.934 158 D HN 0.327 nan 8.370 nan 0.000 0.475 159 V N -2.087 117.895 119.914 0.114 0.000 3.621 159 V HA 0.288 4.610 4.120 0.337 0.000 0.285 159 V C 1.056 177.190 176.094 0.066 0.000 1.346 159 V CA -0.494 61.853 62.300 0.079 0.000 1.104 159 V CB -0.500 31.376 31.823 0.088 0.000 0.913 159 V HN -0.040 nan 8.190 nan 0.000 0.432 160 I N 1.788 122.402 120.570 0.073 0.000 2.301 160 I HA 0.522 4.894 4.170 0.337 0.000 0.292 160 I C 1.382 177.502 176.117 0.005 0.000 1.046 160 I CA 0.173 61.471 61.300 -0.004 0.000 1.282 160 I CB 1.480 39.408 38.000 -0.119 0.000 1.409 160 I HN 0.187 nan 8.210 nan 0.000 0.484 161 A N 6.429 129.252 122.820 0.004 0.000 2.044 161 A HA 0.139 4.661 4.320 0.337 0.000 0.213 161 A C 0.828 178.391 177.584 -0.036 0.000 1.169 161 A CA 0.767 52.840 52.037 0.061 0.000 0.724 161 A CB 0.287 19.416 19.000 0.214 0.000 0.840 161 A HN 0.713 nan 8.150 nan 0.000 0.463 162 K N -1.141 119.166 120.400 -0.156 0.000 2.642 162 K HA 0.598 5.120 4.320 0.337 0.000 0.290 162 K C -2.255 174.118 176.600 -0.377 0.000 1.006 162 K CA -0.679 55.446 56.287 -0.271 0.000 0.869 162 K CB 1.029 33.321 32.500 -0.347 0.000 1.499 162 K HN 0.097 nan 8.250 nan 0.000 0.403 163 I N 2.812 123.112 120.570 -0.449 0.000 2.466 163 I HA 0.341 4.714 4.170 0.337 0.000 0.289 163 I C -1.253 174.604 176.117 -0.432 0.000 1.026 163 I CA -0.898 60.098 61.300 -0.507 0.000 1.078 163 I CB 1.470 39.017 38.000 -0.755 0.000 1.249 163 I HN 0.512 nan 8.210 nan 0.000 0.429 164 Y N 5.761 125.852 120.300 -0.347 0.000 2.387 164 Y HA 0.607 5.359 4.550 0.335 0.000 0.330 164 Y C -0.088 175.648 175.900 -0.273 0.000 1.133 164 Y CA -0.455 57.490 58.100 -0.259 0.000 1.152 164 Y CB 1.552 39.875 38.460 -0.228 0.000 1.215 164 Y HN 0.279 nan 8.280 nan 0.000 0.466 165 L N 1.495 122.742 121.223 0.040 0.000 2.322 165 L HA 0.558 5.100 4.340 0.337 0.000 0.269 165 L C -0.158 176.731 176.870 0.032 0.000 1.012 165 L CA -1.049 53.774 54.840 -0.029 0.000 0.815 165 L CB 1.865 43.913 42.059 -0.019 0.000 1.295 165 L HN 0.464 nan 8.230 nan 0.000 0.438 166 S N -0.072 115.660 115.700 0.053 0.000 2.448 166 S HA 0.420 5.092 4.470 0.337 0.000 0.320 166 S C 0.698 175.407 174.600 0.181 0.000 1.071 166 S CA -0.436 57.820 58.200 0.092 0.000 1.113 166 S CB 0.954 64.286 63.200 0.220 0.000 0.972 166 S HN 0.800 nan 8.310 nan 0.000 0.465 167 G N 2.767 111.658 108.800 0.152 0.000 3.042 167 G HA2 0.543 4.705 3.960 0.337 0.000 0.212 167 G HA3 0.543 4.705 3.960 0.337 0.000 0.212 167 G C 0.654 175.691 174.900 0.229 0.000 1.166 167 G CA 0.162 45.411 45.100 0.249 0.000 0.767 167 G HN 1.171 nan 8.290 nan 0.000 0.546 168 G N -0.827 108.053 108.800 0.133 0.000 2.360 168 G HA2 0.390 4.552 3.960 0.337 0.000 0.276 168 G HA3 0.390 4.552 3.960 0.337 0.000 0.276 168 G C -3.314 171.580 174.900 -0.011 0.000 1.256 168 G CA -0.818 44.323 45.100 0.068 0.000 0.890 168 G HN -0.057 nan 8.290 nan 0.000 0.486 169 P HA 0.361 nan 4.420 nan 0.000 0.265 169 P C 0.658 177.845 177.300 -0.187 0.000 1.187 169 P CA 1.948 65.007 63.100 -0.068 0.000 0.766 169 P CB 1.068 32.678 31.700 -0.149 0.000 0.820 170 A N 3.330 126.042 122.820 -0.179 0.000 2.816 170 A HA -0.085 4.437 4.320 0.337 0.000 0.270 170 A C 1.451 178.710 177.584 -0.543 0.000 1.413 170 A CA 1.364 53.280 52.037 -0.201 0.000 0.866 170 A CB -2.454 16.523 19.000 -0.039 0.000 1.032 170 A HN 1.111 nan 8.150 nan 0.000 0.642 171 G N -2.124 105.940 108.800 -1.227 0.000 2.160 171 G HA2 -0.188 3.974 3.960 0.337 0.000 0.251 171 G HA3 -0.188 3.974 3.960 0.337 0.000 0.251 171 G C -0.272 174.478 174.900 -0.251 0.000 1.008 171 G CA 1.016 45.693 45.100 -0.706 0.000 0.724 171 G HN 1.330 nan 8.290 nan 0.000 0.514 172 E N -1.064 119.034 120.200 -0.169 0.000 2.212 172 E HA 0.564 5.116 4.350 0.337 0.000 0.268 172 E C -0.249 176.382 176.600 0.051 0.000 0.902 172 E CA -1.227 55.168 56.400 -0.008 0.000 0.779 172 E CB 2.071 31.788 29.700 0.029 0.000 1.172 172 E HN 0.181 nan 8.360 nan 0.000 0.409 173 L N 4.698 126.019 121.223 0.164 0.000 2.515 173 L HA 0.208 4.750 4.340 0.337 0.000 0.281 173 L C -0.309 176.631 176.870 0.115 0.000 1.131 173 L CA 0.831 55.771 54.840 0.165 0.000 0.905 173 L CB -0.772 41.460 42.059 0.288 0.000 1.246 173 L HN 0.617 nan 8.230 nan 0.000 0.463 174 R N 2.242 122.658 120.500 -0.140 0.000 2.832 174 R HA 0.310 4.852 4.340 0.337 0.000 0.283 174 R C -1.623 174.367 176.300 -0.518 0.000 0.998 174 R CA -1.025 54.858 56.100 -0.361 0.000 0.843 174 R CB 0.274 30.414 30.300 -0.267 0.000 1.332 174 R HN 0.176 nan 8.270 nan 0.000 0.490 175 Y N 0.346 120.431 120.300 -0.358 0.000 2.403 175 Y HA 0.427 5.179 4.550 0.337 0.000 0.323 175 Y C -1.702 173.921 175.900 -0.460 0.000 1.226 175 Y CA -2.347 55.489 58.100 -0.440 0.000 1.235 175 Y CB 1.211 39.476 38.460 -0.326 0.000 1.248 175 Y HN 0.388 nan 8.280 nan 0.000 0.489 176 P HA 0.060 nan 4.420 nan 0.000 0.220 176 P C 0.026 177.188 177.300 -0.230 0.000 1.806 176 P CA 0.050 62.918 63.100 -0.387 0.000 0.976 176 P CB -0.075 31.389 31.700 -0.394 0.000 1.952 177 S N 0.060 115.671 115.700 -0.148 0.000 2.527 177 S HA -0.046 4.626 4.470 0.337 0.000 0.222 177 S C 0.570 175.265 174.600 0.159 0.000 0.985 177 S CA -0.033 58.181 58.200 0.024 0.000 0.921 177 S CB -0.938 62.299 63.200 0.062 0.000 0.772 177 S HN 0.364 nan 8.310 nan 0.000 0.529 178 Y N 1.726 122.072 120.300 0.076 0.000 2.555 178 Y HA 0.753 5.505 4.550 0.336 0.000 0.326 178 Y C -0.336 175.617 175.900 0.088 0.000 0.984 178 Y CA -1.126 57.059 58.100 0.141 0.000 1.298 178 Y CB 0.292 38.954 38.460 0.337 0.000 1.094 178 Y HN 0.135 nan 8.280 nan 0.000 0.500 179 T N -1.575 113.056 114.554 0.128 0.000 2.900 179 T HA 0.312 4.864 4.350 0.337 0.000 0.303 179 T C 0.513 175.246 174.700 0.054 0.000 1.142 179 T CA -0.562 61.571 62.100 0.055 0.000 1.007 179 T CB 1.654 70.519 68.868 -0.005 0.000 1.156 179 T HN 0.424 nan 8.240 nan 0.000 0.490 180 T N 1.525 116.099 114.554 0.034 0.000 2.746 180 T HA -0.099 4.454 4.350 0.337 0.000 0.267 180 T C 2.160 176.867 174.700 0.011 0.000 1.039 180 T CA 1.964 64.076 62.100 0.020 0.000 1.142 180 T CB -0.582 68.291 68.868 0.008 0.000 0.866 180 T HN 0.696 nan 8.240 nan 0.000 0.444 181 S N 1.090 116.792 115.700 0.005 0.000 2.419 181 S HA -0.108 4.564 4.470 0.337 0.000 0.233 181 S C 1.682 176.286 174.600 0.006 0.000 1.016 181 S CA 0.981 59.180 58.200 -0.001 0.000 0.974 181 S CB -0.271 62.923 63.200 -0.011 0.000 0.786 181 S HN 0.427 nan 8.310 nan 0.000 0.492 182 D N 0.171 120.581 120.400 0.017 0.000 2.339 182 D HA 0.187 5.029 4.640 0.337 0.000 0.217 182 D C 1.182 177.497 176.300 0.025 0.000 1.050 182 D CA 0.528 54.542 54.000 0.023 0.000 0.856 182 D CB -0.186 40.635 40.800 0.035 0.000 0.922 182 D HN 0.359 nan 8.370 nan 0.000 0.518 183 G N 0.772 109.586 108.800 0.025 0.000 2.221 183 G HA2 -0.278 3.884 3.960 0.337 0.000 0.265 183 G HA3 -0.278 3.884 3.960 0.337 0.000 0.265 183 G C 0.761 175.684 174.900 0.038 0.000 1.041 183 G CA 0.963 46.076 45.100 0.022 0.000 0.807 183 G HN 0.462 nan 8.290 nan 0.000 0.502 184 T N -2.684 111.910 114.554 0.067 0.000 3.288 184 T HA 0.583 5.135 4.350 0.337 0.000 0.293 184 T C 1.208 176.010 174.700 0.170 0.000 1.008 184 T CA 0.728 62.896 62.100 0.113 0.000 0.929 184 T CB 0.930 69.878 68.868 0.132 0.000 1.152 184 T HN 1.345 nan 8.240 nan 0.000 0.517 185 G N 1.049 109.911 108.800 0.103 0.000 2.594 185 G HA2 0.364 4.526 3.960 0.337 0.000 0.243 185 G HA3 0.364 4.526 3.960 0.337 0.000 0.243 185 G C -0.333 174.537 174.900 -0.050 0.000 1.229 185 G CA -0.744 44.411 45.100 0.092 0.000 0.843 185 G HN 0.534 nan 8.290 nan 0.000 0.578 186 Y N 2.406 122.449 120.300 -0.428 0.000 2.903 186 Y HA 0.190 4.944 4.550 0.340 0.000 0.338 186 Y C -1.182 174.420 175.900 -0.498 0.000 1.265 186 Y CA -0.917 56.598 58.100 -0.975 0.000 1.532 186 Y CB 0.950 38.565 38.460 -1.408 0.000 1.293 186 Y HN 0.338 nan 8.280 nan 0.000 0.609 187 P HA 0.124 nan 4.420 nan 0.000 0.262 187 P C -0.783 176.329 177.300 -0.314 0.000 1.651 187 P CA -0.119 62.189 63.100 -1.319 0.000 1.119 187 P CB -0.118 30.692 31.700 -1.484 0.000 1.552 188 S N 0.456 116.063 115.700 -0.155 0.000 2.624 188 S HA 0.307 4.979 4.470 0.337 0.000 0.263 188 S C 0.665 175.386 174.600 0.202 0.000 1.287 188 S CA -0.747 57.473 58.200 0.034 0.000 0.990 188 S CB 0.847 64.052 63.200 0.008 0.000 0.950 188 S HN 0.317 nan 8.310 nan 0.000 0.561 189 R N 0.187 120.761 120.500 0.123 0.000 2.738 189 R HA 0.505 5.047 4.340 0.337 0.000 0.268 189 R C 0.510 176.866 176.300 0.094 0.000 1.062 189 R CA -0.239 55.916 56.100 0.092 0.000 1.158 189 R CB -0.390 29.936 30.300 0.043 0.000 1.046 189 R HN 0.729 nan 8.270 nan 0.000 0.493 190 G N 1.015 109.831 108.800 0.027 0.000 2.502 190 G HA2 0.338 4.500 3.960 0.337 0.000 0.305 190 G HA3 0.338 4.500 3.960 0.337 0.000 0.305 190 G C -1.008 173.841 174.900 -0.084 0.000 1.190 190 G CA -0.998 44.118 45.100 0.026 0.000 0.933 190 G HN 0.517 nan 8.290 nan 0.000 0.503 191 K N -0.182 120.187 120.400 -0.053 0.000 2.207 191 K HA 0.375 4.897 4.320 0.337 0.000 0.255 191 K C -0.886 175.675 176.600 -0.064 0.000 0.941 191 K CA -0.461 55.797 56.287 -0.048 0.000 0.825 191 K CB 1.887 34.403 32.500 0.027 0.000 1.119 191 K HN 0.357 nan 8.250 nan 0.000 0.430 192 F N 1.547 121.553 119.950 0.092 0.000 2.506 192 F HA -0.010 4.720 4.527 0.338 0.000 0.351 192 F C 1.432 177.378 175.800 0.243 0.000 1.136 192 F CA 0.292 58.334 58.000 0.070 0.000 1.298 192 F CB 0.624 39.567 39.000 -0.095 0.000 1.145 192 F HN 0.267 nan 8.300 nan 0.000 0.593 193 Q N 2.600 122.611 119.800 0.351 0.000 2.354 193 Q HA 0.347 4.889 4.340 0.337 0.000 0.372 193 Q C -0.248 175.940 176.000 0.315 0.000 0.923 193 Q CA -0.104 55.904 55.803 0.343 0.000 1.123 193 Q CB 1.170 30.036 28.738 0.213 0.000 1.298 193 Q HN 0.639 nan 8.270 nan 0.000 0.419 194 A N 0.211 123.088 122.820 0.094 0.000 2.985 194 A HA 0.392 4.914 4.320 0.337 0.000 0.303 194 A C -0.363 176.961 177.584 -0.433 0.000 1.048 194 A CA -0.290 51.715 52.037 -0.054 0.000 1.016 194 A CB -0.102 18.933 19.000 0.059 0.000 1.118 194 A HN 0.269 nan 8.150 nan 0.000 0.529 195 Y N 0.232 120.638 120.300 0.177 0.000 2.584 195 Y HA 0.138 4.890 4.550 0.337 0.000 0.254 195 Y C 1.375 177.352 175.900 0.128 0.000 1.177 195 Y CA 0.104 58.279 58.100 0.125 0.000 1.216 195 Y CB 0.231 38.749 38.460 0.096 0.000 1.172 195 Y HN 0.418 nan 8.280 nan 0.000 0.529 196 T N -2.553 112.119 114.554 0.196 0.000 2.828 196 T HA 0.084 4.636 4.350 0.337 0.000 0.290 196 T C 1.173 175.955 174.700 0.137 0.000 1.019 196 T CA -0.580 61.604 62.100 0.141 0.000 1.031 196 T CB 1.341 70.227 68.868 0.031 0.000 1.001 196 T HN 0.072 nan 8.240 nan 0.000 0.531 197 E N 0.139 120.417 120.200 0.129 0.000 2.110 197 E HA -0.069 4.484 4.350 0.337 0.000 0.193 197 E C 1.504 178.197 176.600 0.155 0.000 0.988 197 E CA 0.817 57.294 56.400 0.129 0.000 0.804 197 E CB -0.438 29.334 29.700 0.119 0.000 0.745 197 E HN 0.761 nan 8.360 nan 0.000 0.458 198 F N 1.589 121.549 119.950 0.016 0.000 2.134 198 F HA -0.151 4.578 4.527 0.337 0.000 0.299 198 F C 2.235 178.092 175.800 0.095 0.000 1.097 198 F CA 1.410 59.429 58.000 0.032 0.000 1.264 198 F CB -0.345 38.642 39.000 -0.022 0.000 1.001 198 F HN -0.012 nan 8.300 nan 0.000 0.479 199 A N 0.062 122.957 122.820 0.125 0.000 1.930 199 A HA -0.168 4.355 4.320 0.337 0.000 0.217 199 A C 2.230 179.881 177.584 0.111 0.000 1.175 199 A CA 1.649 53.786 52.037 0.166 0.000 0.627 199 A CB -0.588 18.557 19.000 0.241 0.000 0.815 199 A HN 0.448 nan 8.150 nan 0.000 0.443 200 K N -0.415 120.013 120.400 0.046 0.000 2.097 200 K HA -0.087 4.435 4.320 0.337 0.000 0.205 200 K C 2.395 178.992 176.600 -0.005 0.000 1.050 200 K CA 1.325 57.622 56.287 0.017 0.000 0.938 200 K CB -0.214 32.311 32.500 0.041 0.000 0.718 200 K HN 0.433 nan 8.250 nan 0.000 0.442 201 S N 0.950 116.632 115.700 -0.030 0.000 2.368 201 S HA -0.106 4.566 4.470 0.337 0.000 0.224 201 S C 1.802 176.342 174.600 -0.099 0.000 1.029 201 S CA 1.162 59.325 58.200 -0.061 0.000 0.988 201 S CB 0.041 63.207 63.200 -0.056 0.000 0.838 201 S HN 0.108 nan 8.310 nan 0.000 0.462 202 K N 0.630 120.945 120.400 -0.141 0.000 2.057 202 K HA -0.025 4.498 4.320 0.337 0.000 0.206 202 K C 1.768 178.394 176.600 0.044 0.000 1.050 202 K CA 0.980 57.262 56.287 -0.009 0.000 0.935 202 K CB -0.955 31.588 32.500 0.072 0.000 0.715 202 K HN 0.534 nan 8.250 nan 0.000 0.439 203 F N 2.544 122.204 119.950 -0.483 0.000 2.146 203 F HA -0.121 4.609 4.527 0.337 0.000 0.298 203 F C 2.549 178.140 175.800 -0.348 0.000 1.096 203 F CA 1.324 58.646 58.000 -1.129 0.000 1.275 203 F CB -0.310 37.814 39.000 -1.461 0.000 1.008 203 F HN -0.066 nan 8.300 nan 0.000 0.480 204 R N 0.416 120.727 120.500 -0.315 0.000 2.083 204 R HA -0.173 4.369 4.340 0.337 0.000 0.237 204 R C 2.306 178.489 176.300 -0.196 0.000 1.137 204 R CA 2.193 58.131 56.100 -0.270 0.000 0.951 204 R CB -0.636 29.594 30.300 -0.115 0.000 0.851 204 R HN 0.436 nan 8.270 nan 0.000 0.434 205 L N -0.889 120.275 121.223 -0.099 0.000 2.093 205 L HA -0.171 4.371 4.340 0.337 0.000 0.208 205 L C 2.319 179.181 176.870 -0.013 0.000 1.085 205 L CA 1.214 56.027 54.840 -0.045 0.000 0.755 205 L CB -0.512 41.547 42.059 -0.001 0.000 0.904 205 L HN 0.403 nan 8.230 nan 0.000 0.435 206 W N 0.162 121.370 121.300 -0.153 0.000 2.381 206 W HA -0.160 4.703 4.660 0.338 0.000 0.301 206 W C 2.250 178.675 176.519 -0.156 0.000 1.205 206 W CA 1.388 58.687 57.345 -0.077 0.000 1.285 206 W CB -0.189 29.302 29.460 0.051 0.000 1.133 206 W HN -0.220 nan 8.180 nan 0.000 0.521 207 V N 1.227 121.065 119.914 -0.127 0.000 2.295 207 V HA -0.323 3.999 4.120 0.337 0.000 0.246 207 V C 2.306 178.232 176.094 -0.280 0.000 1.049 207 V CA 2.041 64.194 62.300 -0.246 0.000 1.024 207 V CB -0.995 30.668 31.823 -0.268 0.000 0.648 207 V HN 0.225 nan 8.190 nan 0.000 0.447 208 L N 0.252 121.339 121.223 -0.228 0.000 2.201 208 L HA -0.156 4.386 4.340 0.337 0.000 0.212 208 L C 2.345 179.092 176.870 -0.205 0.000 1.105 208 L CA 1.712 56.444 54.840 -0.181 0.000 0.775 208 L CB -0.635 41.341 42.059 -0.138 0.000 0.913 208 L HN 0.453 nan 8.230 nan 0.000 0.440 209 N N 0.581 119.125 118.700 -0.260 0.000 2.171 209 N HA -0.223 4.719 4.740 0.337 0.000 0.184 209 N C 1.836 177.117 175.510 -0.381 0.000 1.021 209 N CA 1.267 54.157 53.050 -0.266 0.000 0.854 209 N CB 0.033 38.373 38.487 -0.245 0.000 0.994 209 N HN 0.130 nan 8.380 nan 0.000 0.426 210 K N -1.303 118.725 120.400 -0.620 0.000 2.057 210 K HA -0.136 4.386 4.320 0.337 0.000 0.206 210 K C 0.757 176.901 176.600 -0.760 0.000 1.050 210 K CA 1.327 57.122 56.287 -0.819 0.000 0.935 210 K CB -0.105 31.636 32.500 -1.266 0.000 0.715 210 K HN 0.299 nan 8.250 nan 0.000 0.439 211 Y N -1.173 118.950 120.300 -0.295 0.000 2.444 211 Y HA 0.265 5.018 4.550 0.337 0.000 0.249 211 Y C 1.540 177.324 175.900 -0.194 0.000 1.134 211 Y CA 0.207 58.164 58.100 -0.239 0.000 1.261 211 Y CB 1.071 39.352 38.460 -0.299 0.000 1.143 211 Y HN 0.357 nan 8.280 nan 0.000 0.523 212 G N 0.420 109.169 108.800 -0.085 0.000 3.444 212 G HA2 -0.329 3.833 3.960 0.337 0.000 0.222 212 G HA3 -0.329 3.833 3.960 0.337 0.000 0.222 212 G C 0.489 175.345 174.900 -0.074 0.000 1.358 212 G CA 0.474 45.527 45.100 -0.078 0.000 0.880 212 G HN 0.648 nan 8.290 nan 0.000 0.555 213 S N -0.593 115.065 115.700 -0.070 0.000 2.627 213 S HA 0.718 5.390 4.470 0.337 0.000 0.283 213 S C 0.742 175.267 174.600 -0.126 0.000 1.127 213 S CA 0.252 58.400 58.200 -0.087 0.000 0.863 213 S CB 2.140 65.296 63.200 -0.073 0.000 1.121 213 S HN 1.325 nan 8.310 nan 0.000 0.479 214 L N 2.008 123.154 121.223 -0.129 0.000 2.079 214 L HA -0.016 4.527 4.340 0.337 0.000 0.210 214 L C 2.165 178.929 176.870 -0.177 0.000 1.081 214 L CA 2.425 57.166 54.840 -0.164 0.000 0.752 214 L CB -1.251 40.737 42.059 -0.118 0.000 0.896 214 L HN 0.956 nan 8.230 nan 0.000 0.433 215 N N -0.570 118.052 118.700 -0.130 0.000 2.104 215 N HA -0.227 4.715 4.740 0.337 0.000 0.190 215 N C 1.747 177.161 175.510 -0.159 0.000 1.024 215 N CA 1.670 54.648 53.050 -0.120 0.000 0.853 215 N CB -0.088 38.349 38.487 -0.084 0.000 1.008 215 N HN 0.359 nan 8.380 nan 0.000 0.424 216 E N -0.247 119.854 120.200 -0.166 0.000 2.152 216 E HA -0.048 4.504 4.350 0.337 0.000 0.192 216 E C 2.095 178.433 176.600 -0.436 0.000 0.983 216 E CA 0.402 56.683 56.400 -0.198 0.000 0.818 216 E CB -0.265 29.383 29.700 -0.085 0.000 0.758 216 E HN 0.263 nan 8.360 nan 0.000 0.467 217 V N 2.359 121.970 119.914 -0.505 0.000 2.261 217 V HA -0.246 4.076 4.120 0.337 0.000 0.246 217 V C 2.038 177.673 176.094 -0.765 0.000 1.047 217 V CA 1.658 63.406 62.300 -0.919 0.000 1.015 217 V CB -0.544 30.810 31.823 -0.782 0.000 0.642 217 V HN 0.211 nan 8.190 nan 0.000 0.446 218 N N 0.235 118.692 118.700 -0.406 0.000 2.149 218 N HA -0.180 4.762 4.740 0.337 0.000 0.188 218 N C 1.825 177.237 175.510 -0.163 0.000 1.019 218 N CA 1.430 54.357 53.050 -0.206 0.000 0.857 218 N CB -0.261 38.153 38.487 -0.123 0.000 0.997 218 N HN 0.540 nan 8.380 nan 0.000 0.426 219 K N 0.576 120.851 120.400 -0.208 0.000 2.057 219 K HA 0.036 4.558 4.320 0.337 0.000 0.206 219 K C 2.076 178.588 176.600 -0.146 0.000 1.050 219 K CA 1.146 57.348 56.287 -0.142 0.000 0.935 219 K CB -0.094 32.328 32.500 -0.129 0.000 0.715 219 K HN 0.107 nan 8.250 nan 0.000 0.439 220 A N 0.512 123.140 122.820 -0.320 0.000 1.930 220 A HA -0.141 4.381 4.320 0.337 0.000 0.217 220 A C 1.351 178.965 177.584 0.051 0.000 1.175 220 A CA 1.051 52.923 52.037 -0.274 0.000 0.627 220 A CB -0.497 17.989 19.000 -0.857 0.000 0.815 220 A HN 0.382 nan 8.150 nan 0.000 0.443 221 W N -1.383 119.827 121.300 -0.151 0.000 3.077 221 W HA 0.376 5.239 4.660 0.337 0.000 0.266 221 W C 1.523 178.031 176.519 -0.019 0.000 1.300 221 W CA 0.096 57.426 57.345 -0.025 0.000 1.586 221 W CB -0.960 28.519 29.460 0.030 0.000 1.103 221 W HN 0.597 nan 8.180 nan 0.000 0.652 222 G N 1.483 110.375 108.800 0.152 0.000 2.176 222 G HA2 -0.277 3.885 3.960 0.337 0.000 0.252 222 G HA3 -0.277 3.885 3.960 0.337 0.000 0.252 222 G C 0.402 175.350 174.900 0.080 0.000 1.024 222 G CA 0.759 45.908 45.100 0.082 0.000 0.755 222 G HN 0.266 nan 8.290 nan 0.000 0.507 223 T N -3.225 111.391 114.554 0.104 0.000 2.910 223 T HA 0.781 5.333 4.350 0.337 0.000 0.279 223 T C 0.263 174.980 174.700 0.028 0.000 0.989 223 T CA -0.621 61.528 62.100 0.082 0.000 0.968 223 T CB 2.042 71.009 68.868 0.165 0.000 1.135 223 T HN -0.019 nan 8.240 nan 0.000 0.562 224 K N 1.268 121.677 120.400 0.016 0.000 3.239 224 K HA 0.344 4.866 4.320 0.337 0.000 0.204 224 K C -0.341 176.256 176.600 -0.006 0.000 1.126 224 K CA -0.314 55.971 56.287 -0.004 0.000 0.948 224 K CB -0.001 32.495 32.500 -0.006 0.000 0.818 224 K HN 0.598 nan 8.250 nan 0.000 0.480 225 L N 1.259 122.482 121.223 -0.001 0.000 2.525 225 L HA 0.125 4.667 4.340 0.337 0.000 0.278 225 L C 1.718 178.577 176.870 -0.019 0.000 1.218 225 L CA 0.103 54.942 54.840 -0.002 0.000 0.878 225 L CB 0.311 42.374 42.059 0.008 0.000 1.127 225 L HN 0.164 nan 8.230 nan 0.000 0.492 226 I N 0.915 121.477 120.570 -0.014 0.000 2.584 226 I HA -0.071 4.301 4.170 0.337 0.000 0.255 226 I C 1.062 177.166 176.117 -0.022 0.000 1.145 226 I CA 0.665 61.955 61.300 -0.018 0.000 1.462 226 I CB 0.136 38.128 38.000 -0.012 0.000 1.102 226 I HN 0.798 nan 8.210 nan 0.000 0.433 227 S N -1.120 114.568 115.700 -0.019 0.000 2.638 227 S HA 0.333 5.005 4.470 0.337 0.000 0.274 227 S C 0.176 174.760 174.600 -0.026 0.000 1.157 227 S CA -0.747 57.439 58.200 -0.023 0.000 0.826 227 S CB 1.850 65.042 63.200 -0.014 0.000 1.139 227 S HN -0.062 nan 8.310 nan 0.000 0.474 228 E N 0.820 120.999 120.200 -0.035 0.000 2.160 228 E HA 0.021 4.574 4.350 0.337 0.000 0.195 228 E C 1.456 178.043 176.600 -0.022 0.000 0.991 228 E CA 1.223 57.597 56.400 -0.043 0.000 0.810 228 E CB -0.567 29.104 29.700 -0.050 0.000 0.742 228 E HN 0.620 nan 8.360 nan 0.000 0.466 229 L N -0.242 120.976 121.223 -0.008 0.000 2.456 229 L HA -0.058 4.484 4.340 0.337 0.000 0.224 229 L C 1.977 178.859 176.870 0.020 0.000 1.148 229 L CA 0.682 55.526 54.840 0.007 0.000 0.825 229 L CB -0.282 41.782 42.059 0.009 0.000 0.937 229 L HN 0.126 nan 8.230 nan 0.000 0.450 230 A N -0.245 122.586 122.820 0.017 0.000 2.169 230 A HA 0.141 4.663 4.320 0.337 0.000 0.212 230 A C 1.136 178.760 177.584 0.067 0.000 1.153 230 A CA -0.012 52.043 52.037 0.029 0.000 0.756 230 A CB -0.310 18.700 19.000 0.017 0.000 0.813 230 A HN 0.274 nan 8.150 nan 0.000 0.471 231 I N 1.593 122.210 120.570 0.078 0.000 2.406 231 I HA 0.240 4.612 4.170 0.337 0.000 0.293 231 I C -0.586 175.647 176.117 0.192 0.000 1.101 231 I CA 0.456 61.856 61.300 0.166 0.000 1.334 231 I CB 0.117 38.142 38.000 0.041 0.000 1.421 231 I HN 0.188 nan 8.210 nan 0.000 0.513 232 L N 7.492 128.880 121.223 0.274 0.000 2.403 232 L HA 0.592 5.134 4.340 0.337 0.000 0.253 232 L C -2.522 174.435 176.870 0.145 0.000 1.045 232 L CA -1.951 53.015 54.840 0.210 0.000 0.845 232 L CB 2.030 44.136 42.059 0.077 0.000 1.447 232 L HN 0.256 nan 8.230 nan 0.000 0.411 233 P HA 0.215 nan 4.420 nan 0.000 0.275 233 P C -2.616 174.376 177.300 -0.514 0.000 1.266 233 P CA -1.162 61.496 63.100 -0.736 0.000 0.793 233 P CB -0.225 30.961 31.700 -0.857 0.000 1.074 234 P HA -0.043 nan 4.420 nan 0.000 0.262 234 P C 0.668 177.907 177.300 -0.102 0.000 1.182 234 P CA 0.654 63.482 63.100 -0.453 0.000 0.761 234 P CB 0.106 31.328 31.700 -0.796 0.000 0.795 235 S N 1.003 116.664 115.700 -0.065 0.000 2.470 235 S HA -0.017 4.655 4.470 0.337 0.000 0.225 235 S C 0.651 175.228 174.600 -0.037 0.000 1.006 235 S CA 0.470 58.654 58.200 -0.027 0.000 0.934 235 S CB -0.121 63.061 63.200 -0.030 0.000 0.778 235 S HN 0.408 nan 8.310 nan 0.000 0.517 236 D N 0.805 121.201 120.400 -0.007 0.000 2.408 236 D HA 0.441 5.283 4.640 0.337 0.000 0.261 236 D C 1.143 177.505 176.300 0.102 0.000 1.190 236 D CA -0.197 53.820 54.000 0.029 0.000 0.910 236 D CB 0.911 41.732 40.800 0.035 0.000 1.097 236 D HN 0.173 nan 8.370 nan 0.000 0.522 237 G N 2.761 111.630 108.800 0.114 0.000 2.469 237 G HA2 -0.334 3.828 3.960 0.337 0.000 0.219 237 G HA3 -0.334 3.828 3.960 0.337 0.000 0.219 237 G C 1.268 176.339 174.900 0.285 0.000 1.150 237 G CA 1.162 46.418 45.100 0.260 0.000 0.763 237 G HN 0.490 nan 8.290 nan 0.000 0.561 238 E N 0.172 120.472 120.200 0.168 0.000 2.031 238 E HA -0.175 4.377 4.350 0.337 0.000 0.193 238 E C 2.432 179.122 176.600 0.150 0.000 0.994 238 E CA 1.595 58.077 56.400 0.137 0.000 0.800 238 E CB -0.486 29.264 29.700 0.084 0.000 0.752 238 E HN 0.427 nan 8.360 nan 0.000 0.447 239 Q N -0.468 119.412 119.800 0.134 0.000 2.124 239 Q HA -0.182 4.360 4.340 0.337 0.000 0.202 239 Q C 2.143 178.236 176.000 0.155 0.000 0.977 239 Q CA 1.562 57.433 55.803 0.112 0.000 0.850 239 Q CB -0.486 28.299 28.738 0.079 0.000 0.901 239 Q HN 0.448 nan 8.270 nan 0.000 0.429 240 F N 0.936 120.941 119.950 0.091 0.000 2.102 240 F HA -0.171 4.558 4.527 0.336 0.000 0.298 240 F C 2.001 177.949 175.800 0.247 0.000 1.105 240 F CA 1.287 59.361 58.000 0.124 0.000 1.239 240 F CB -0.221 38.811 39.000 0.053 0.000 0.991 240 F HN 0.048 nan 8.300 nan 0.000 0.474 241 L N -0.600 120.814 121.223 0.319 0.000 2.291 241 L HA -0.196 4.346 4.340 0.337 0.000 0.214 241 L C 2.333 179.277 176.870 0.123 0.000 1.120 241 L CA 0.887 55.834 54.840 0.180 0.000 0.799 241 L CB -0.502 41.663 42.059 0.176 0.000 0.925 241 L HN 0.264 nan 8.230 nan 0.000 0.446 242 M N -0.257 119.430 119.600 0.146 0.000 2.160 242 M HA -0.080 4.603 4.480 0.337 0.000 0.264 242 M C 1.486 177.899 176.300 0.188 0.000 1.073 242 M CA 1.632 57.013 55.300 0.135 0.000 1.142 242 M CB -0.037 32.609 32.600 0.076 0.000 1.358 242 M HN 0.443 nan 8.290 nan 0.000 0.422 243 N N -2.193 116.549 118.700 0.069 0.000 1.952 243 N HA 0.042 4.984 4.740 0.337 0.000 0.231 243 N C 1.457 176.770 175.510 -0.327 0.000 1.378 243 N CA 0.673 53.635 53.050 -0.147 0.000 0.828 243 N CB -0.264 38.161 38.487 -0.104 0.000 1.097 243 N HN 0.235 nan 8.380 nan 0.000 0.476 244 G N 1.733 110.377 108.800 -0.261 0.000 2.450 244 G HA2 -0.291 3.871 3.960 0.337 0.000 0.220 244 G HA3 -0.291 3.871 3.960 0.337 0.000 0.220 244 G C 1.338 175.841 174.900 -0.662 0.000 1.130 244 G CA 1.353 46.241 45.100 -0.352 0.000 0.760 244 G HN 0.532 nan 8.290 nan 0.000 0.557 245 Y N 0.373 120.037 120.300 -1.061 0.000 2.384 245 Y HA 0.115 4.868 4.550 0.338 0.000 0.289 245 Y C 2.102 177.830 175.900 -0.288 0.000 1.152 245 Y CA 0.524 58.139 58.100 -0.808 0.000 1.258 245 Y CB -0.517 37.612 38.460 -0.550 0.000 0.979 245 Y HN 0.138 nan 8.280 nan 0.000 0.549 246 L N 0.679 121.384 121.223 -0.862 0.000 2.313 246 L HA -0.023 4.519 4.340 0.337 0.000 0.214 246 L C 1.630 178.357 176.870 -0.238 0.000 1.119 246 L CA 0.504 55.005 54.840 -0.566 0.000 0.809 246 L CB -0.599 41.088 42.059 -0.619 0.000 0.933 246 L HN 0.344 nan 8.230 nan 0.000 0.449 247 S N -0.705 114.883 115.700 -0.187 0.000 2.608 247 S HA 0.012 4.684 4.470 0.337 0.000 0.261 247 S C 0.921 175.518 174.600 -0.005 0.000 1.314 247 S CA -0.533 57.629 58.200 -0.062 0.000 0.992 247 S CB 0.986 64.172 63.200 -0.023 0.000 0.935 247 S HN 0.118 nan 8.310 nan 0.000 0.564 248 M N 1.044 120.677 119.600 0.055 0.000 2.213 248 M HA -0.018 4.664 4.480 0.337 0.000 0.263 248 M C 1.622 177.927 176.300 0.009 0.000 1.062 248 M CA 1.522 56.903 55.300 0.136 0.000 1.105 248 M CB -1.297 31.470 32.600 0.277 0.000 1.385 248 M HN 0.884 nan 8.290 nan 0.000 0.417 249 Y N -0.117 119.931 120.300 -0.420 0.000 2.145 249 Y HA -0.014 4.739 4.550 0.337 0.000 0.286 249 Y C 2.057 177.810 175.900 -0.244 0.000 1.145 249 Y CA 2.063 59.572 58.100 -0.986 0.000 1.148 249 Y CB -1.091 36.760 38.460 -1.015 0.000 0.981 249 Y HN 0.232 nan 8.280 nan 0.000 0.507 250 G N 0.427 109.116 108.800 -0.186 0.000 2.446 250 G HA2 -0.290 3.872 3.960 0.337 0.000 0.217 250 G HA3 -0.290 3.872 3.960 0.337 0.000 0.217 250 G C 1.683 176.640 174.900 0.095 0.000 1.168 250 G CA 1.159 46.289 45.100 0.050 0.000 0.771 250 G HN 0.429 nan 8.290 nan 0.000 0.551 251 K N 0.132 120.572 120.400 0.067 0.000 2.057 251 K HA -0.073 4.449 4.320 0.337 0.000 0.207 251 K C 2.174 178.880 176.600 0.177 0.000 1.049 251 K CA 1.354 57.720 56.287 0.131 0.000 0.931 251 K CB -0.113 32.472 32.500 0.141 0.000 0.714 251 K HN 0.133 nan 8.250 nan 0.000 0.440 252 D N -0.086 120.453 120.400 0.231 0.000 2.117 252 D HA -0.164 4.678 4.640 0.337 0.000 0.198 252 D C 1.738 178.244 176.300 0.343 0.000 0.982 252 D CA 0.956 55.242 54.000 0.478 0.000 0.828 252 D CB -0.293 40.985 40.800 0.797 0.000 0.967 252 D HN 0.154 nan 8.370 nan 0.000 0.464 253 Y N 1.401 121.648 120.300 -0.087 0.000 2.128 253 Y HA -0.156 4.596 4.550 0.337 0.000 0.284 253 Y C 2.110 177.905 175.900 -0.175 0.000 1.154 253 Y CA 1.371 59.251 58.100 -0.366 0.000 1.149 253 Y CB -0.495 37.370 38.460 -0.993 0.000 0.976 253 Y HN -0.076 nan 8.280 nan 0.000 0.505 254 L N 0.135 121.238 121.223 -0.201 0.000 2.141 254 L HA -0.167 4.375 4.340 0.337 0.000 0.209 254 L C 2.565 179.370 176.870 -0.108 0.000 1.094 254 L CA 1.712 56.472 54.840 -0.133 0.000 0.763 254 L CB -0.582 41.548 42.059 0.118 0.000 0.908 254 L HN 0.322 nan 8.230 nan 0.000 0.437 255 E N -0.129 120.038 120.200 -0.055 0.000 2.051 255 E HA -0.284 4.268 4.350 0.337 0.000 0.192 255 E C 2.109 178.569 176.600 -0.234 0.000 0.991 255 E CA 1.555 57.914 56.400 -0.070 0.000 0.799 255 E CB -0.229 29.552 29.700 0.136 0.000 0.748 255 E HN 0.473 nan 8.360 nan 0.000 0.449 256 W N 0.356 121.255 121.300 -0.669 0.000 2.354 256 W HA -0.263 4.599 4.660 0.338 0.000 0.315 256 W C 2.060 178.271 176.519 -0.513 0.000 1.206 256 W CA 1.944 58.710 57.345 -0.964 0.000 1.290 256 W CB -0.861 27.942 29.460 -1.096 0.000 1.152 256 W HN 0.185 nan 8.180 nan 0.000 0.489 257 Y N 1.437 121.334 120.300 -0.671 0.000 2.081 257 Y HA -0.361 4.392 4.550 0.337 0.000 0.280 257 Y C 2.819 178.497 175.900 -0.369 0.000 1.163 257 Y CA 2.981 60.635 58.100 -0.743 0.000 1.135 257 Y CB -1.153 36.847 38.460 -0.767 0.000 0.970 257 Y HN 0.239 nan 8.280 nan 0.000 0.498 258 Q N -0.768 118.916 119.800 -0.193 0.000 2.172 258 Q HA -0.067 4.475 4.340 0.337 0.000 0.200 258 Q C 2.412 178.290 176.000 -0.203 0.000 0.964 258 Q CA 1.202 56.912 55.803 -0.155 0.000 0.855 258 Q CB -0.542 28.152 28.738 -0.073 0.000 0.918 258 Q HN 0.590 nan 8.270 nan 0.000 0.444 259 G N 1.293 109.932 108.800 -0.268 0.000 2.469 259 G HA2 -0.264 3.898 3.960 0.337 0.000 0.220 259 G HA3 -0.264 3.898 3.960 0.337 0.000 0.220 259 G C 1.357 176.115 174.900 -0.236 0.000 1.136 259 G CA 0.997 45.965 45.100 -0.219 0.000 0.759 259 G HN 0.390 nan 8.290 nan 0.000 0.562 260 I N 0.317 120.645 120.570 -0.403 0.000 2.208 260 I HA -0.156 4.216 4.170 0.337 0.000 0.245 260 I C 2.652 178.644 176.117 -0.210 0.000 1.097 260 I CA 0.780 61.871 61.300 -0.348 0.000 1.363 260 I CB -0.192 37.523 38.000 -0.475 0.000 1.051 260 I HN 0.145 nan 8.210 nan 0.000 0.413 261 L N 0.134 121.215 121.223 -0.236 0.000 2.141 261 L HA -0.164 4.378 4.340 0.337 0.000 0.209 261 L C 2.420 179.274 176.870 -0.027 0.000 1.094 261 L CA 1.291 56.036 54.840 -0.159 0.000 0.763 261 L CB -0.612 41.323 42.059 -0.206 0.000 0.908 261 L HN 0.279 nan 8.230 nan 0.000 0.437 262 E N 0.066 120.254 120.200 -0.019 0.000 2.106 262 E HA -0.159 4.393 4.350 0.337 0.000 0.192 262 E C 1.835 178.439 176.600 0.007 0.000 0.984 262 E CA 0.859 57.277 56.400 0.030 0.000 0.806 262 E CB -0.070 29.686 29.700 0.095 0.000 0.750 262 E HN 0.458 nan 8.360 nan 0.000 0.458 263 N N 0.417 119.118 118.700 0.001 0.000 2.216 263 N HA -0.148 4.794 4.740 0.337 0.000 0.183 263 N C 1.740 177.259 175.510 0.014 0.000 1.017 263 N CA 0.996 54.053 53.050 0.010 0.000 0.861 263 N CB -0.339 38.154 38.487 0.010 0.000 0.986 263 N HN 0.239 nan 8.380 nan 0.000 0.428 264 H N 0.761 119.773 119.070 -0.095 0.000 2.353 264 H HA 0.010 4.768 4.556 0.337 0.000 0.300 264 H C 1.611 176.881 175.328 -0.097 0.000 1.090 264 H CA 1.926 57.913 56.048 -0.102 0.000 1.327 264 H CB -0.273 29.419 29.762 -0.117 0.000 1.383 264 H HN 0.048 nan 8.280 nan 0.000 0.508 265 T N 0.518 114.990 114.554 -0.136 0.000 2.708 265 T HA -0.134 4.418 4.350 0.337 0.000 0.266 265 T C 1.888 176.457 174.700 -0.218 0.000 1.037 265 T CA 1.756 63.689 62.100 -0.278 0.000 1.146 265 T CB -0.074 68.568 68.868 -0.376 0.000 0.865 265 T HN 0.387 nan 8.240 nan 0.000 0.435 266 K N 0.718 121.043 120.400 -0.125 0.000 2.097 266 K HA 0.036 4.558 4.320 0.337 0.000 0.206 266 K C 2.285 178.849 176.600 -0.059 0.000 1.049 266 K CA 0.867 57.113 56.287 -0.068 0.000 0.933 266 K CB -0.358 32.127 32.500 -0.025 0.000 0.717 266 K HN 0.271 nan 8.250 nan 0.000 0.442 267 L N 1.731 122.903 121.223 -0.085 0.000 1.976 267 L HA -0.147 4.395 4.340 0.337 0.000 0.209 267 L C 2.343 179.162 176.870 -0.085 0.000 1.071 267 L CA 1.432 56.222 54.840 -0.082 0.000 0.746 267 L CB -0.313 41.687 42.059 -0.098 0.000 0.890 267 L HN 0.202 nan 8.230 nan 0.000 0.432 268 I N -2.308 118.164 120.570 -0.164 0.000 2.361 268 I HA -0.072 4.300 4.170 0.337 0.000 0.251 268 I C 2.316 178.466 176.117 0.054 0.000 1.133 268 I CA 1.391 62.681 61.300 -0.017 0.000 1.413 268 I CB -1.333 36.631 38.000 -0.061 0.000 1.073 268 I HN 0.257 nan 8.210 nan 0.000 0.424 269 G N 0.967 109.753 108.800 -0.024 0.000 2.402 269 G HA2 -0.249 3.913 3.960 0.337 0.000 0.216 269 G HA3 -0.249 3.913 3.960 0.337 0.000 0.216 269 G C 1.592 176.565 174.900 0.122 0.000 1.162 269 G CA 0.845 45.959 45.100 0.023 0.000 0.777 269 G HN 0.590 nan 8.290 nan 0.000 0.539 270 E N 0.193 120.445 120.200 0.087 0.000 2.051 270 E HA -0.083 4.470 4.350 0.337 0.000 0.192 270 E C 2.568 179.219 176.600 0.086 0.000 0.991 270 E CA 0.674 57.129 56.400 0.092 0.000 0.799 270 E CB -0.215 29.508 29.700 0.039 0.000 0.748 270 E HN 0.442 nan 8.360 nan 0.000 0.449 271 L N 0.470 121.739 121.223 0.077 0.000 2.046 271 L HA -0.184 4.358 4.340 0.337 0.000 0.208 271 L C 2.743 179.684 176.870 0.119 0.000 1.077 271 L CA 1.186 56.083 54.840 0.095 0.000 0.747 271 L CB -0.535 41.579 42.059 0.091 0.000 0.896 271 L HN 0.202 nan 8.230 nan 0.000 0.432 272 A N -0.968 121.915 122.820 0.105 0.000 1.873 272 A HA -0.213 4.309 4.320 0.337 0.000 0.215 272 A C 2.166 179.628 177.584 -0.203 0.000 1.186 272 A CA 1.297 53.209 52.037 -0.209 0.000 0.616 272 A CB -0.764 18.118 19.000 -0.197 0.000 0.823 272 A HN 0.391 nan 8.150 nan 0.000 0.442 273 H N 0.272 119.343 119.070 0.002 0.000 2.387 273 H HA -0.082 4.676 4.556 0.337 0.000 0.299 273 H C 1.863 177.184 175.328 -0.012 0.000 1.090 273 H CA 1.619 57.685 56.048 0.031 0.000 1.332 273 H CB -0.148 29.631 29.762 0.028 0.000 1.386 273 H HN 0.439 nan 8.280 nan 0.000 0.516 274 N N 0.635 119.375 118.700 0.067 0.000 2.120 274 N HA -0.088 4.854 4.740 0.337 0.000 0.188 274 N C 1.989 177.459 175.510 -0.067 0.000 1.024 274 N CA 1.201 54.256 53.050 0.008 0.000 0.852 274 N CB -0.252 38.235 38.487 -0.001 0.000 1.003 274 N HN 0.318 nan 8.380 nan 0.000 0.424 275 A N -0.655 122.026 122.820 -0.231 0.000 2.021 275 A HA 0.101 4.623 4.320 0.337 0.000 0.216 275 A C 1.294 178.699 177.584 -0.299 0.000 1.163 275 A CA 0.709 52.516 52.037 -0.384 0.000 0.676 275 A CB -0.184 18.418 19.000 -0.663 0.000 0.818 275 A HN 0.168 nan 8.150 nan 0.000 0.453 276 F N -0.600 119.427 119.950 0.128 0.000 2.637 276 F HA 0.151 4.882 4.527 0.339 0.000 0.284 276 F C 1.558 177.477 175.800 0.198 0.000 1.105 276 F CA -0.348 57.792 58.000 0.232 0.000 1.356 276 F CB -0.583 38.508 39.000 0.150 0.000 1.096 276 F HN 0.046 nan 8.300 nan 0.000 0.616 277 D N 0.452 121.036 120.400 0.307 0.000 2.133 277 D HA -0.174 4.669 4.640 0.337 0.000 0.192 277 D C 2.105 178.487 176.300 0.138 0.000 1.001 277 D CA 2.231 56.369 54.000 0.230 0.000 0.844 277 D CB -0.637 40.286 40.800 0.204 0.000 0.944 277 D HN 0.183 nan 8.370 nan 0.000 0.447 278 T N -0.101 114.503 114.554 0.083 0.000 2.770 278 T HA -0.073 4.479 4.350 0.337 0.000 0.263 278 T C 2.054 176.724 174.700 -0.050 0.000 1.039 278 T CA 1.691 63.800 62.100 0.013 0.000 1.142 278 T CB -0.445 68.417 68.868 -0.009 0.000 0.868 278 T HN 0.149 nan 8.240 nan 0.000 0.435 279 T N 1.326 115.811 114.554 -0.115 0.000 2.737 279 T HA 0.025 4.578 4.350 0.337 0.000 0.265 279 T C 1.429 175.798 174.700 -0.552 0.000 1.038 279 T CA 1.228 63.079 62.100 -0.413 0.000 1.144 279 T CB -0.315 68.148 68.868 -0.676 0.000 0.866 279 T HN 0.380 nan 8.240 nan 0.000 0.434 280 F N -0.011 119.978 119.950 0.066 0.000 2.553 280 F HA 0.338 5.068 4.527 0.338 0.000 0.282 280 F C 1.181 177.002 175.800 0.034 0.000 1.089 280 F CA -0.478 57.542 58.000 0.033 0.000 1.411 280 F CB -0.132 38.870 39.000 0.003 0.000 1.125 280 F HN -0.042 nan 8.300 nan 0.000 0.610 281 Q N 1.965 121.907 119.800 0.238 0.000 2.459 281 Q HA -0.156 4.386 4.340 0.337 0.000 0.322 281 Q C -1.349 174.731 176.000 0.135 0.000 1.427 281 Q CA 0.170 56.067 55.803 0.157 0.000 0.861 281 Q CB -0.945 27.850 28.738 0.095 0.000 1.137 281 Q HN 0.336 nan 8.270 nan 0.000 0.394 282 V N -2.278 117.714 119.914 0.130 0.000 3.074 282 V HA 0.887 5.209 4.120 0.337 0.000 0.314 282 V C -2.384 173.721 176.094 0.017 0.000 1.117 282 V CA -2.226 60.107 62.300 0.054 0.000 1.014 282 V CB 1.652 33.478 31.823 0.005 0.000 1.057 282 V HN 0.172 nan 8.190 nan 0.000 0.438 283 P HA 0.443 nan 4.420 nan 0.000 0.269 283 P C -0.816 176.405 177.300 -0.131 0.000 1.209 283 P CA 0.209 63.287 63.100 -0.036 0.000 0.776 283 P CB 0.307 31.973 31.700 -0.056 0.000 0.876 284 I N 1.014 121.511 120.570 -0.121 0.000 2.569 284 I HA 0.669 5.041 4.170 0.337 0.000 0.296 284 I C 0.591 176.617 176.117 -0.152 0.000 1.028 284 I CA -0.459 60.710 61.300 -0.218 0.000 1.082 284 I CB 2.419 40.227 38.000 -0.320 0.000 1.264 284 I HN 0.393 nan 8.210 nan 0.000 0.429 285 G N 3.065 111.755 108.800 -0.182 0.000 2.725 285 G HA2 0.879 5.041 3.960 0.337 0.000 0.288 285 G HA3 0.879 5.041 3.960 0.337 0.000 0.288 285 G C -1.841 173.200 174.900 0.235 0.000 1.399 285 G CA -0.596 44.508 45.100 0.008 0.000 0.859 285 G HN 0.819 nan 8.290 nan 0.000 0.479 286 A N -0.264 122.800 122.820 0.407 0.000 2.569 286 A HA 0.896 5.418 4.320 0.337 0.000 0.290 286 A C -0.801 177.050 177.584 0.444 0.000 1.136 286 A CA -0.777 51.501 52.037 0.402 0.000 0.710 286 A CB 1.739 20.910 19.000 0.285 0.000 1.303 286 A HN 0.588 nan 8.150 nan 0.000 0.413 287 K N 0.234 120.800 120.400 0.276 0.000 2.259 287 K HA 0.731 5.253 4.320 0.337 0.000 0.249 287 K C -1.413 175.313 176.600 0.210 0.000 0.942 287 K CA -0.341 56.044 56.287 0.162 0.000 0.816 287 K CB 2.231 34.712 32.500 -0.032 0.000 1.155 287 K HN 0.551 nan 8.250 nan 0.000 0.428 288 I N 1.823 122.475 120.570 0.136 0.000 2.465 288 I HA 0.319 4.691 4.170 0.337 0.000 0.291 288 I C -0.138 176.012 176.117 0.054 0.000 1.014 288 I CA -0.898 60.502 61.300 0.166 0.000 1.093 288 I CB 1.966 40.017 38.000 0.084 0.000 1.267 288 I HN 0.685 nan 8.210 nan 0.000 0.431 289 A N 3.957 126.910 122.820 0.220 0.000 2.351 289 A HA 0.621 5.143 4.320 0.337 0.000 0.257 289 A C 0.544 178.104 177.584 -0.039 0.000 1.087 289 A CA -0.296 51.804 52.037 0.104 0.000 0.798 289 A CB 0.436 19.625 19.000 0.314 0.000 1.033 289 A HN 0.897 nan 8.150 nan 0.000 0.488 290 G N 0.643 109.286 108.800 -0.262 0.000 2.922 290 G HA2 0.468 4.630 3.960 0.337 0.000 0.335 290 G HA3 0.468 4.630 3.960 0.337 0.000 0.335 290 G C -0.442 174.519 174.900 0.102 0.000 1.016 290 G CA -0.201 44.801 45.100 -0.162 0.000 1.306 290 G HN 0.631 nan 8.290 nan 0.000 0.465 291 V N 3.777 123.720 119.914 0.048 0.000 2.223 291 V HA 0.076 4.399 4.120 0.337 0.000 0.249 291 V C 1.194 177.070 176.094 -0.363 0.000 1.233 291 V CA -0.323 61.638 62.300 -0.564 0.000 1.131 291 V CB -0.850 30.657 31.823 -0.527 0.000 1.298 291 V HN 0.931 nan 8.190 nan 0.000 0.498 292 H N 1.188 120.252 119.070 -0.009 0.000 2.535 292 H HA 0.079 4.838 4.556 0.338 0.000 0.273 292 H C 0.602 176.134 175.328 0.341 0.000 0.983 292 H CA -0.523 55.667 56.048 0.237 0.000 1.238 292 H CB -0.182 29.741 29.762 0.269 0.000 1.412 292 H HN 0.643 nan 8.280 nan 0.000 0.562 293 W N 0.511 121.802 121.300 -0.014 0.000 2.237 293 W HA 0.428 5.289 4.660 0.336 0.000 0.335 293 W C -0.004 176.595 176.519 0.134 0.000 1.230 293 W CA -1.089 56.329 57.345 0.122 0.000 1.253 293 W CB 0.926 30.394 29.460 0.013 0.000 1.129 293 W HN -0.033 nan 8.180 nan 0.000 0.590 294 Q N 0.253 120.252 119.800 0.330 0.000 2.452 294 Q HA -0.357 4.186 4.340 0.337 0.000 0.248 294 Q C 0.616 176.654 176.000 0.062 0.000 0.874 294 Q CA 1.708 57.617 55.803 0.177 0.000 1.208 294 Q CB -2.879 25.897 28.738 0.064 0.000 1.569 294 Q HN 0.936 nan 8.270 nan 0.000 0.579 295 Y N 2.293 122.620 120.300 0.044 0.000 2.097 295 Y HA -0.197 4.556 4.550 0.339 0.000 0.282 295 Y C 1.652 177.373 175.900 -0.298 0.000 1.152 295 Y CA 2.430 60.505 58.100 -0.042 0.000 1.136 295 Y CB 0.111 38.647 38.460 0.127 0.000 0.975 295 Y HN 0.462 nan 8.280 nan 0.000 0.498 296 N N 0.067 118.860 118.700 0.155 0.000 2.380 296 N HA -0.017 4.925 4.740 0.337 0.000 0.255 296 N C -0.968 174.379 175.510 -0.271 0.000 1.158 296 N CA -0.098 52.945 53.050 -0.012 0.000 0.878 296 N CB -0.816 37.809 38.487 0.231 0.000 1.138 296 N HN 0.244 nan 8.380 nan 0.000 0.509 297 N N 2.173 120.580 118.700 -0.487 0.000 2.438 297 N HA 0.106 5.048 4.740 0.337 0.000 0.267 297 N C -1.602 173.611 175.510 -0.496 0.000 1.222 297 N CA -1.174 51.316 53.050 -0.933 0.000 0.930 297 N CB 1.479 39.627 38.487 -0.564 0.000 1.083 297 N HN 0.022 nan 8.380 nan 0.000 0.476 298 P HA -0.082 nan 4.420 nan 0.000 0.215 298 P C 0.964 178.194 177.300 -0.118 0.000 1.153 298 P CA 1.521 64.512 63.100 -0.182 0.000 0.853 298 P CB 0.279 31.916 31.700 -0.105 0.000 0.788 299 T N 0.184 114.667 114.554 -0.119 0.000 2.770 299 T HA -0.015 4.537 4.350 0.337 0.000 0.263 299 T C 1.160 175.836 174.700 -0.040 0.000 1.039 299 T CA 1.041 63.113 62.100 -0.047 0.000 1.142 299 T CB -0.551 68.308 68.868 -0.015 0.000 0.868 299 T HN 0.198 nan 8.240 nan 0.000 0.435 300 I N -0.356 120.159 120.570 -0.091 0.000 2.750 300 I HA 0.438 4.810 4.170 0.337 0.000 0.279 300 I C -3.230 172.780 176.117 -0.179 0.000 1.206 300 I CA -2.961 58.286 61.300 -0.089 0.000 1.101 300 I CB 1.331 39.309 38.000 -0.036 0.000 1.431 300 I HN -0.238 nan 8.210 nan 0.000 0.551 301 P HA -0.064 nan 4.420 nan 0.000 0.260 301 P C -0.101 177.017 177.300 -0.305 0.000 1.172 301 P CA 0.728 63.627 63.100 -0.335 0.000 0.760 301 P CB 0.006 31.544 31.700 -0.269 0.000 0.773 302 H N 1.517 120.435 119.070 -0.254 0.000 2.713 302 H HA -0.160 4.598 4.556 0.336 0.000 0.311 302 H C 1.548 176.761 175.328 -0.191 0.000 1.175 302 H CA 0.937 56.840 56.048 -0.243 0.000 1.143 302 H CB -1.853 27.741 29.762 -0.279 0.000 1.434 302 H HN 0.712 nan 8.280 nan 0.000 0.418 303 G N -0.513 108.222 108.800 -0.108 0.000 2.586 303 G HA2 0.060 4.222 3.960 0.337 0.000 0.215 303 G HA3 0.060 4.222 3.960 0.337 0.000 0.215 303 G C 1.445 176.279 174.900 -0.110 0.000 1.128 303 G CA 0.845 45.893 45.100 -0.085 0.000 0.774 303 G HN 0.606 nan 8.290 nan 0.000 0.543 304 A N 0.081 122.793 122.820 -0.181 0.000 2.070 304 A HA 0.356 4.878 4.320 0.337 0.000 0.202 304 A C 1.930 179.345 177.584 -0.281 0.000 1.277 304 A CA 0.884 52.738 52.037 -0.305 0.000 0.872 304 A CB 0.205 18.730 19.000 -0.791 0.000 0.933 304 A HN 0.302 nan 8.150 nan 0.000 0.475 305 E N 0.790 120.878 120.200 -0.187 0.000 2.047 305 E HA -0.155 4.398 4.350 0.337 0.000 0.191 305 E C 1.810 178.386 176.600 -0.041 0.000 0.987 305 E CA 1.380 57.753 56.400 -0.046 0.000 0.799 305 E CB -0.140 29.625 29.700 0.108 0.000 0.752 305 E HN 0.507 nan 8.360 nan 0.000 0.449 306 K N 0.128 120.513 120.400 -0.024 0.000 2.063 306 K HA -0.130 4.392 4.320 0.337 0.000 0.208 306 K C -0.762 175.867 176.600 0.048 0.000 1.048 306 K CA 1.392 57.723 56.287 0.074 0.000 0.928 306 K CB -0.886 31.710 32.500 0.161 0.000 0.713 306 K HN 0.096 nan 8.250 nan 0.000 0.442 307 P HA -0.094 nan 4.420 nan 0.000 0.221 307 P C 0.775 178.085 177.300 0.015 0.000 1.150 307 P CA 1.211 63.969 63.100 -0.571 0.000 0.800 307 P CB 0.084 31.370 31.700 -0.689 0.000 0.787 308 A N -0.858 121.934 122.820 -0.046 0.000 2.119 308 A HA 0.301 4.823 4.320 0.337 0.000 0.217 308 A C 1.760 179.221 177.584 -0.205 0.000 1.153 308 A CA 1.349 53.315 52.037 -0.118 0.000 0.692 308 A CB -1.246 17.595 19.000 -0.266 0.000 0.799 308 A HN 0.269 nan 8.150 nan 0.000 0.458 309 G N -3.091 105.702 108.800 -0.012 0.000 2.184 309 G HA2 -0.179 3.983 3.960 0.337 0.000 0.206 309 G HA3 -0.179 3.983 3.960 0.337 0.000 0.206 309 G C -0.280 174.650 174.900 0.051 0.000 0.995 309 G CA 0.015 45.117 45.100 0.003 0.000 0.651 309 G HN 0.334 nan 8.290 nan 0.000 0.511 310 Y N 1.677 121.977 120.300 0.000 0.000 2.700 310 Y HA 0.479 5.231 4.550 0.336 0.000 0.333 310 Y C 1.042 176.748 175.900 -0.324 0.000 1.036 310 Y CA -1.461 56.510 58.100 -0.215 0.000 1.287 310 Y CB 0.310 38.638 38.460 -0.219 0.000 1.132 310 Y HN 0.283 nan 8.280 nan 0.000 0.510 311 N N 0.973 119.610 118.700 -0.105 0.000 2.510 311 N HA -0.071 4.871 4.740 0.337 0.000 0.186 311 N C -0.747 174.633 175.510 -0.217 0.000 1.051 311 N CA 0.411 53.385 53.050 -0.127 0.000 0.877 311 N CB 0.670 39.164 38.487 0.011 0.000 1.183 311 N HN 0.440 nan 8.380 nan 0.000 0.443 312 D N -0.125 120.153 120.400 -0.205 0.000 2.358 312 D HA 0.097 4.939 4.640 0.337 0.000 0.253 312 D C 0.023 176.281 176.300 -0.071 0.000 1.288 312 D CA -0.545 53.388 54.000 -0.113 0.000 0.950 312 D CB 0.195 41.003 40.800 0.013 0.000 1.197 312 D HN -0.005 nan 8.370 nan 0.000 0.550 313 Y N 1.446 121.753 120.300 0.011 0.000 2.224 313 Y HA -0.170 4.583 4.550 0.338 0.000 0.289 313 Y C 2.609 178.512 175.900 0.005 0.000 1.146 313 Y CA 1.263 59.344 58.100 -0.031 0.000 1.182 313 Y CB -0.435 37.965 38.460 -0.101 0.000 0.983 313 Y HN 0.365 nan 8.280 nan 0.000 0.524 314 S N -1.086 114.719 115.700 0.175 0.000 2.356 314 S HA -0.260 4.412 4.470 0.337 0.000 0.223 314 S C 2.186 176.865 174.600 0.131 0.000 1.032 314 S CA 1.488 59.760 58.200 0.120 0.000 1.005 314 S CB -0.502 62.757 63.200 0.098 0.000 0.867 314 S HN 0.571 nan 8.310 nan 0.000 0.449 315 H N 0.398 119.511 119.070 0.072 0.000 2.353 315 H HA -0.025 4.733 4.556 0.337 0.000 0.300 315 H C 2.208 177.597 175.328 0.102 0.000 1.090 315 H CA 1.718 57.812 56.048 0.077 0.000 1.327 315 H CB -0.537 29.264 29.762 0.064 0.000 1.383 315 H HN 0.403 nan 8.280 nan 0.000 0.508 316 L N 0.732 122.124 121.223 0.283 0.000 2.017 316 L HA -0.148 4.394 4.340 0.337 0.000 0.208 316 L C 2.548 179.609 176.870 0.319 0.000 1.073 316 L CA 1.275 56.283 54.840 0.279 0.000 0.745 316 L CB -0.734 41.461 42.059 0.226 0.000 0.894 316 L HN 0.201 nan 8.230 nan 0.000 0.432 317 L N -0.804 120.539 121.223 0.200 0.000 2.131 317 L HA -0.205 4.337 4.340 0.337 0.000 0.210 317 L C 2.119 179.106 176.870 0.195 0.000 1.092 317 L CA 0.980 55.907 54.840 0.145 0.000 0.759 317 L CB -0.786 41.276 42.059 0.006 0.000 0.903 317 L HN 0.296 nan 8.230 nan 0.000 0.435 318 D N 0.306 120.783 120.400 0.127 0.000 2.182 318 D HA -0.174 4.668 4.640 0.337 0.000 0.201 318 D C 2.214 178.579 176.300 0.109 0.000 0.986 318 D CA 1.451 55.493 54.000 0.069 0.000 0.847 318 D CB 0.032 40.805 40.800 -0.044 0.000 0.942 318 D HN 0.337 nan 8.370 nan 0.000 0.467 319 A N -0.055 122.865 122.820 0.166 0.000 1.969 319 A HA -0.128 4.394 4.320 0.337 0.000 0.218 319 A C 1.973 179.618 177.584 0.101 0.000 1.169 319 A CA 0.783 52.893 52.037 0.121 0.000 0.635 319 A CB -0.785 18.288 19.000 0.120 0.000 0.810 319 A HN 0.119 nan 8.150 nan 0.000 0.445 320 F N -0.020 119.961 119.950 0.052 0.000 2.146 320 F HA -0.069 4.661 4.527 0.337 0.000 0.298 320 F C 2.259 178.086 175.800 0.045 0.000 1.096 320 F CA 1.832 59.864 58.000 0.053 0.000 1.275 320 F CB -0.200 38.833 39.000 0.054 0.000 1.008 320 F HN 0.131 nan 8.300 nan 0.000 0.480 321 K N 0.355 120.888 120.400 0.222 0.000 2.026 321 K HA -0.124 4.398 4.320 0.337 0.000 0.208 321 K C 2.152 178.799 176.600 0.078 0.000 1.048 321 K CA 1.848 58.208 56.287 0.123 0.000 0.929 321 K CB -0.560 31.988 32.500 0.081 0.000 0.713 321 K HN 0.033 nan 8.250 nan 0.000 0.439 322 S N 0.018 115.755 115.700 0.062 0.000 2.399 322 S HA -0.111 4.561 4.470 0.337 0.000 0.231 322 S C 1.797 176.411 174.600 0.024 0.000 1.022 322 S CA 1.157 59.376 58.200 0.032 0.000 0.983 322 S CB -0.289 62.927 63.200 0.025 0.000 0.803 322 S HN 0.504 nan 8.310 nan 0.000 0.480 323 A N 0.569 123.406 122.820 0.029 0.000 2.251 323 A HA 0.223 4.745 4.320 0.337 0.000 0.209 323 A C 0.655 178.304 177.584 0.108 0.000 1.187 323 A CA 0.025 52.082 52.037 0.034 0.000 0.823 323 A CB -0.346 18.630 19.000 -0.040 0.000 0.846 323 A HN 0.434 nan 8.150 nan 0.000 0.486 324 K N -1.155 119.304 120.400 0.098 0.000 3.096 324 K HA -0.155 4.367 4.320 0.337 0.000 0.266 324 K C -0.983 175.783 176.600 0.276 0.000 1.043 324 K CA 0.625 56.996 56.287 0.140 0.000 0.758 324 K CB -1.968 30.517 32.500 -0.026 0.000 1.260 324 K HN 0.510 nan 8.250 nan 0.000 0.481 325 L N 0.913 122.255 121.223 0.199 0.000 2.341 325 L HA 0.352 4.895 4.340 0.337 0.000 0.278 325 L C 0.288 177.315 176.870 0.261 0.000 1.005 325 L CA -1.153 53.801 54.840 0.189 0.000 0.818 325 L CB 1.491 43.612 42.059 0.102 0.000 1.259 325 L HN 0.003 nan 8.230 nan 0.000 0.418 326 D N 1.669 122.173 120.400 0.172 0.000 2.357 326 D HA 0.329 5.171 4.640 0.337 0.000 0.242 326 D C -0.306 176.125 176.300 0.218 0.000 1.153 326 D CA -0.047 54.037 54.000 0.139 0.000 0.918 326 D CB 1.859 42.684 40.800 0.042 0.000 1.181 326 D HN 0.000 nan 8.370 nan 0.000 0.435 327 V N 0.956 120.929 119.914 0.098 0.000 2.581 327 V HA 0.458 4.780 4.120 0.337 0.000 0.303 327 V C 0.260 176.409 176.094 0.091 0.000 1.041 327 V CA -0.556 61.739 62.300 -0.007 0.000 0.907 327 V CB 2.030 33.636 31.823 -0.362 0.000 0.994 327 V HN 0.481 nan 8.190 nan 0.000 0.442 328 T N 4.772 119.424 114.554 0.163 0.000 2.809 328 T HA 0.503 5.055 4.350 0.337 0.000 0.284 328 T C -0.960 173.863 174.700 0.206 0.000 0.992 328 T CA -0.147 62.091 62.100 0.230 0.000 0.957 328 T CB 0.849 69.872 68.868 0.257 0.000 0.942 328 T HN 0.426 nan 8.240 nan 0.000 0.439 329 F N 3.597 123.615 119.950 0.113 0.000 2.415 329 F HA 0.411 5.139 4.527 0.336 0.000 0.348 329 F C 1.390 177.259 175.800 0.114 0.000 1.119 329 F CA -1.002 57.045 58.000 0.079 0.000 1.069 329 F CB 1.430 40.484 39.000 0.090 0.000 1.124 329 F HN 0.558 nan 8.300 nan 0.000 0.472 330 T N 1.114 115.421 114.554 -0.413 0.000 3.273 330 T HA 0.189 4.741 4.350 0.337 0.000 0.254 330 T C -0.058 174.522 174.700 -0.199 0.000 1.002 330 T CA -0.281 61.681 62.100 -0.231 0.000 0.913 330 T CB -0.946 67.820 68.868 -0.169 0.000 1.056 330 T HN 0.552 nan 8.240 nan 0.000 0.576 331 C N 1.507 120.685 119.300 -0.202 0.000 3.384 331 C HA 0.574 5.236 4.460 0.337 0.000 0.294 331 C C 0.348 175.404 174.990 0.110 0.000 1.062 331 C CA -0.663 58.341 59.018 -0.024 0.000 1.325 331 C CB -1.082 26.641 27.740 -0.027 0.000 1.793 331 C HN 0.608 nan 8.230 nan 0.000 0.563 332 L N 2.783 124.068 121.223 0.103 0.000 2.609 332 L HA 0.279 4.821 4.340 0.337 0.000 0.230 332 L C 2.498 179.344 176.870 -0.041 0.000 1.087 332 L CA 0.859 55.713 54.840 0.024 0.000 0.874 332 L CB -0.050 41.968 42.059 -0.068 0.000 1.114 332 L HN 0.743 nan 8.230 nan 0.000 0.488 333 E N -0.233 119.968 120.200 0.000 0.000 2.489 333 E HA -0.006 4.546 4.350 0.337 0.000 0.193 333 E C 0.467 177.033 176.600 -0.057 0.000 1.057 333 E CA 0.218 56.599 56.400 -0.032 0.000 0.866 333 E CB 0.060 29.773 29.700 0.021 0.000 0.916 333 E HN 0.341 nan 8.360 nan 0.000 0.500 334 M N 1.002 120.559 119.600 -0.071 0.000 2.573 334 M HA 0.285 4.968 4.480 0.337 0.000 0.309 334 M C 0.225 176.469 176.300 -0.094 0.000 1.202 334 M CA -0.637 54.601 55.300 -0.103 0.000 0.975 334 M CB 1.877 34.368 32.600 -0.183 0.000 1.600 334 M HN -0.091 nan 8.290 nan 0.000 0.479 335 T N -2.877 111.624 114.554 -0.088 0.000 2.918 335 T HA 0.415 4.967 4.350 0.337 0.000 0.286 335 T C -0.594 174.068 174.700 -0.064 0.000 1.026 335 T CA -1.139 60.924 62.100 -0.063 0.000 1.031 335 T CB 1.135 69.979 68.868 -0.040 0.000 1.046 335 T HN 0.428 nan 8.240 nan 0.000 0.479 336 D N 1.596 121.966 120.400 -0.049 0.000 2.414 336 D HA 0.265 5.107 4.640 0.337 0.000 0.242 336 D C 0.692 176.986 176.300 -0.010 0.000 1.129 336 D CA -0.346 53.629 54.000 -0.041 0.000 0.885 336 D CB 1.224 42.000 40.800 -0.041 0.000 1.198 336 D HN 0.456 nan 8.370 nan 0.000 0.437 337 K N 0.483 120.891 120.400 0.014 0.000 2.431 337 K HA 0.174 4.696 4.320 0.337 0.000 0.213 337 K C 1.344 177.974 176.600 0.050 0.000 1.258 337 K CA 0.539 56.843 56.287 0.029 0.000 0.845 337 K CB -0.455 32.066 32.500 0.037 0.000 1.498 337 K HN 0.589 nan 8.250 nan 0.000 0.451 338 G N 2.836 111.689 108.800 0.089 0.000 2.187 338 G HA2 -0.273 3.889 3.960 0.337 0.000 0.261 338 G HA3 -0.273 3.889 3.960 0.337 0.000 0.261 338 G C 0.105 175.083 174.900 0.130 0.000 1.000 338 G CA 0.949 46.143 45.100 0.157 0.000 0.718 338 G HN 0.467 nan 8.290 nan 0.000 0.519 339 S N -1.117 114.571 115.700 -0.019 0.000 2.578 339 S HA 0.670 5.342 4.470 0.337 0.000 0.301 339 S C -0.119 174.192 174.600 -0.482 0.000 1.091 339 S CA -0.914 57.208 58.200 -0.131 0.000 1.032 339 S CB 2.142 65.316 63.200 -0.042 0.000 1.064 339 S HN 1.154 nan 8.310 nan 0.000 0.508 340 Y N 3.480 123.366 120.300 -0.689 0.000 2.597 340 Y HA 0.313 5.065 4.550 0.338 0.000 0.336 340 Y C -1.479 174.199 175.900 -0.370 0.000 1.216 340 Y CA -1.133 56.494 58.100 -0.788 0.000 1.463 340 Y CB 0.704 38.968 38.460 -0.328 0.000 1.303 340 Y HN 0.574 nan 8.280 nan 0.000 0.576 341 P HA 0.082 nan 4.420 nan 0.000 0.264 341 P C -0.008 176.930 177.300 -0.603 0.000 1.259 341 P CA 0.602 62.912 63.100 -1.318 0.000 0.841 341 P CB 0.591 31.469 31.700 -1.369 0.000 1.232 342 E N -0.750 119.190 120.200 -0.434 0.000 2.216 342 E HA -0.057 4.495 4.350 0.337 0.000 0.192 342 E C -0.152 176.513 176.600 0.108 0.000 0.988 342 E CA 0.186 56.492 56.400 -0.156 0.000 0.834 342 E CB -0.952 28.698 29.700 -0.082 0.000 0.772 342 E HN 0.091 nan 8.360 nan 0.000 0.479 343 Y N 0.662 121.012 120.300 0.084 0.000 3.001 343 Y HA -0.260 4.492 4.550 0.337 0.000 0.207 343 Y C 0.078 176.110 175.900 0.220 0.000 1.231 343 Y CA 0.519 58.702 58.100 0.138 0.000 1.024 343 Y CB -2.237 36.291 38.460 0.114 0.000 1.267 343 Y HN -0.085 nan 8.280 nan 0.000 0.501 344 S N 1.520 117.407 115.700 0.312 0.000 2.452 344 S HA 0.628 5.301 4.470 0.337 0.000 0.284 344 S C 0.306 175.022 174.600 0.193 0.000 1.171 344 S CA -0.732 57.702 58.200 0.389 0.000 1.064 344 S CB 0.221 63.699 63.200 0.465 0.000 0.967 344 S HN 0.312 nan 8.310 nan 0.000 0.484 345 M N 7.733 127.396 119.600 0.106 0.000 2.952 345 M HA 0.260 4.942 4.480 0.337 0.000 0.259 345 M C -2.086 174.099 176.300 -0.192 0.000 1.306 345 M CA -1.958 53.236 55.300 -0.178 0.000 0.626 345 M CB 0.963 33.209 32.600 -0.591 0.000 1.423 345 M HN 0.444 nan 8.290 nan 0.000 0.459 346 P HA -0.164 nan 4.420 nan 0.000 0.217 346 P C 1.344 178.619 177.300 -0.041 0.000 1.150 346 P CA 1.411 64.503 63.100 -0.015 0.000 0.832 346 P CB 0.420 31.994 31.700 -0.209 0.000 0.787 347 K N -0.346 119.997 120.400 -0.094 0.000 2.057 347 K HA -0.073 4.449 4.320 0.337 0.000 0.206 347 K C 2.073 178.589 176.600 -0.140 0.000 1.050 347 K CA 1.727 57.953 56.287 -0.102 0.000 0.935 347 K CB -0.512 31.939 32.500 -0.081 0.000 0.715 347 K HN -0.030 nan 8.250 nan 0.000 0.439 348 T N 1.930 116.386 114.554 -0.165 0.000 2.788 348 T HA -0.140 4.412 4.350 0.337 0.000 0.268 348 T C 1.632 176.229 174.700 -0.171 0.000 1.044 348 T CA 1.143 63.141 62.100 -0.170 0.000 1.139 348 T CB -0.172 68.558 68.868 -0.229 0.000 0.867 348 T HN 0.141 nan 8.240 nan 0.000 0.454 349 L N 1.505 122.611 121.223 -0.195 0.000 1.994 349 L HA -0.053 4.489 4.340 0.337 0.000 0.208 349 L C 2.447 179.138 176.870 -0.297 0.000 1.071 349 L CA 1.641 56.417 54.840 -0.107 0.000 0.745 349 L CB -0.884 41.225 42.059 0.083 0.000 0.892 349 L HN 0.095 nan 8.230 nan 0.000 0.431 350 V N -0.350 119.426 119.914 -0.231 0.000 2.343 350 V HA -0.328 3.994 4.120 0.337 0.000 0.247 350 V C 2.555 178.416 176.094 -0.388 0.000 1.051 350 V CA 2.024 64.114 62.300 -0.350 0.000 1.036 350 V CB -0.874 30.914 31.823 -0.059 0.000 0.654 350 V HN 0.566 nan 8.190 nan 0.000 0.451 351 Q N 0.249 119.818 119.800 -0.386 0.000 2.084 351 Q HA -0.214 4.328 4.340 0.337 0.000 0.202 351 Q C 2.129 178.011 176.000 -0.198 0.000 0.978 351 Q CA 1.960 57.484 55.803 -0.465 0.000 0.844 351 Q CB -0.359 28.170 28.738 -0.348 0.000 0.898 351 Q HN 0.762 nan 8.270 nan 0.000 0.426 352 N N 0.302 118.897 118.700 -0.175 0.000 2.142 352 N HA -0.127 4.815 4.740 0.337 0.000 0.186 352 N C 1.750 177.131 175.510 -0.214 0.000 1.023 352 N CA 0.715 53.695 53.050 -0.116 0.000 0.852 352 N CB 0.034 38.486 38.487 -0.058 0.000 0.998 352 N HN 0.130 nan 8.380 nan 0.000 0.424 353 I N 1.600 121.915 120.570 -0.426 0.000 2.179 353 I HA -0.174 4.198 4.170 0.337 0.000 0.242 353 I C 2.564 178.461 176.117 -0.367 0.000 1.088 353 I CA 0.878 61.852 61.300 -0.544 0.000 1.357 353 I CB -1.474 35.912 38.000 -1.024 0.000 1.051 353 I HN 0.097 nan 8.210 nan 0.000 0.409 354 A N 0.319 122.948 122.820 -0.317 0.000 1.933 354 A HA -0.194 4.329 4.320 0.337 0.000 0.218 354 A C 2.422 179.953 177.584 -0.088 0.000 1.175 354 A CA 2.358 54.257 52.037 -0.231 0.000 0.628 354 A CB -1.042 17.904 19.000 -0.090 0.000 0.814 354 A HN 0.416 nan 8.150 nan 0.000 0.444 355 T N 0.517 115.068 114.554 -0.005 0.000 2.708 355 T HA -0.092 4.461 4.350 0.337 0.000 0.266 355 T C 1.818 176.508 174.700 -0.016 0.000 1.037 355 T CA 1.509 63.633 62.100 0.039 0.000 1.146 355 T CB -0.391 68.522 68.868 0.074 0.000 0.865 355 T HN 0.382 nan 8.240 nan 0.000 0.435 356 L N 0.728 121.920 121.223 -0.052 0.000 2.046 356 L HA -0.089 4.453 4.340 0.337 0.000 0.208 356 L C 3.080 179.914 176.870 -0.060 0.000 1.077 356 L CA 1.250 56.063 54.840 -0.043 0.000 0.747 356 L CB -0.738 41.293 42.059 -0.047 0.000 0.896 356 L HN 0.240 nan 8.230 nan 0.000 0.432 357 A N 0.431 123.184 122.820 -0.111 0.000 1.883 357 A HA -0.223 4.299 4.320 0.337 0.000 0.217 357 A C 2.084 179.619 177.584 -0.082 0.000 1.186 357 A CA 1.996 53.962 52.037 -0.119 0.000 0.624 357 A CB -0.620 18.262 19.000 -0.197 0.000 0.822 357 A HN 0.458 nan 8.150 nan 0.000 0.444 358 N N 0.060 118.713 118.700 -0.079 0.000 2.120 358 N HA -0.155 4.788 4.740 0.337 0.000 0.188 358 N C 1.631 177.128 175.510 -0.022 0.000 1.024 358 N CA 1.642 54.664 53.050 -0.047 0.000 0.852 358 N CB -0.503 37.965 38.487 -0.031 0.000 1.003 358 N HN 0.679 nan 8.380 nan 0.000 0.424 359 E N 0.856 121.047 120.200 -0.014 0.000 2.110 359 E HA -0.112 4.440 4.350 0.337 0.000 0.193 359 E C 1.358 177.957 176.600 -0.002 0.000 0.988 359 E CA 0.974 57.373 56.400 -0.002 0.000 0.804 359 E CB -0.016 29.687 29.700 0.006 0.000 0.745 359 E HN 0.394 nan 8.360 nan 0.000 0.458 360 K N -0.513 119.882 120.400 -0.008 0.000 2.459 360 K HA 0.077 4.600 4.320 0.337 0.000 0.193 360 K C 0.856 177.456 176.600 -0.000 0.000 1.030 360 K CA 0.452 56.738 56.287 -0.002 0.000 1.026 360 K CB 0.612 33.112 32.500 0.001 0.000 0.809 360 K HN 0.206 nan 8.250 nan 0.000 0.504 361 G N 2.235 111.031 108.800 -0.007 0.000 2.198 361 G HA2 -0.257 3.905 3.960 0.337 0.000 0.257 361 G HA3 -0.257 3.905 3.960 0.337 0.000 0.257 361 G C -0.075 174.825 174.900 -0.001 0.000 1.042 361 G CA -0.176 44.921 45.100 -0.004 0.000 0.791 361 G HN 0.250 nan 8.290 nan 0.000 0.502 362 I N 0.608 121.170 120.570 -0.013 0.000 2.331 362 I HA 0.272 4.645 4.170 0.337 0.000 0.292 362 I C 1.063 177.164 176.117 -0.026 0.000 0.998 362 I CA -1.104 60.193 61.300 -0.006 0.000 1.267 362 I CB 1.657 39.648 38.000 -0.016 0.000 1.386 362 I HN -0.106 nan 8.210 nan 0.000 0.476 363 V N 7.274 127.189 119.914 0.001 0.000 2.509 363 V HA -0.064 4.258 4.120 0.337 0.000 0.297 363 V C 0.059 176.141 176.094 -0.020 0.000 1.014 363 V CA 0.176 62.476 62.300 -0.000 0.000 1.127 363 V CB 0.645 32.482 31.823 0.024 0.000 0.925 363 V HN 0.367 nan 8.190 nan 0.000 0.480 364 L N 7.281 128.464 121.223 -0.066 0.000 2.313 364 L HA 0.613 5.155 4.340 0.337 0.000 0.283 364 L C -0.170 176.716 176.870 0.028 0.000 1.013 364 L CA 0.207 54.967 54.840 -0.134 0.000 0.816 364 L CB 1.385 43.186 42.059 -0.430 0.000 1.236 364 L HN 0.618 nan 8.230 nan 0.000 0.419 365 N N 2.987 121.814 118.700 0.212 0.000 2.328 365 N HA 0.777 5.719 4.740 0.337 0.000 0.299 365 N C -0.720 175.166 175.510 0.627 0.000 1.179 365 N CA -0.449 52.872 53.050 0.451 0.000 0.793 365 N CB 2.248 40.940 38.487 0.341 0.000 1.366 365 N HN 0.782 nan 8.380 nan 0.000 0.493 366 G N -0.310 108.854 108.800 0.606 0.000 2.658 366 G HA2 0.663 4.825 3.960 0.337 0.000 0.292 366 G HA3 0.663 4.825 3.960 0.337 0.000 0.292 366 G C -1.179 173.816 174.900 0.158 0.000 1.320 366 G CA -0.389 44.966 45.100 0.424 0.000 0.933 366 G HN 0.483 nan 8.290 nan 0.000 0.476 367 E N -0.391 119.869 120.200 0.101 0.000 2.433 367 E HA 0.237 4.790 4.350 0.337 0.000 0.278 367 E C -1.007 175.688 176.600 0.158 0.000 0.976 367 E CA -1.050 55.279 56.400 -0.119 0.000 0.793 367 E CB 2.185 31.814 29.700 -0.118 0.000 1.311 367 E HN 0.629 nan 8.360 nan 0.000 0.460 368 N N 0.282 119.091 118.700 0.181 0.000 2.473 368 N HA 0.283 5.225 4.740 0.337 0.000 0.291 368 N C 0.099 175.667 175.510 0.097 0.000 1.083 368 N CA -0.188 53.006 53.050 0.239 0.000 0.951 368 N CB 1.865 40.567 38.487 0.358 0.000 1.164 368 N HN 0.514 nan 8.380 nan 0.000 0.480 369 A N 2.506 125.365 122.820 0.065 0.000 1.897 369 A HA 0.134 4.657 4.320 0.337 0.000 0.215 369 A C 0.958 178.562 177.584 0.032 0.000 1.181 369 A CA 0.668 52.728 52.037 0.038 0.000 0.620 369 A CB -0.148 18.881 19.000 0.049 0.000 0.821 369 A HN 0.673 nan 8.150 nan 0.000 0.443 370 L N -0.913 120.328 121.223 0.031 0.000 2.323 370 L HA 0.382 4.924 4.340 0.337 0.000 0.265 370 L C -0.036 176.858 176.870 0.041 0.000 1.012 370 L CA -0.895 53.956 54.840 0.017 0.000 0.820 370 L CB 1.959 44.007 42.059 -0.018 0.000 1.334 370 L HN -0.034 nan 8.230 nan 0.000 0.427 371 S N 1.432 117.153 115.700 0.036 0.000 2.558 371 S HA 0.208 4.880 4.470 0.337 0.000 0.291 371 S C -0.120 174.501 174.600 0.036 0.000 1.306 371 S CA -0.004 58.227 58.200 0.052 0.000 1.056 371 S CB -0.028 63.197 63.200 0.042 0.000 0.836 371 S HN 0.254 nan 8.310 nan 0.000 0.504 372 I N 2.258 122.860 120.570 0.053 0.000 2.336 372 I HA 0.346 4.718 4.170 0.337 0.000 0.292 372 I C 1.214 177.282 176.117 -0.083 0.000 0.991 372 I CA -0.251 61.026 61.300 -0.037 0.000 1.227 372 I CB 1.482 39.445 38.000 -0.062 0.000 1.366 372 I HN 0.824 nan 8.210 nan 0.000 0.466 373 G N 4.291 113.027 108.800 -0.106 0.000 3.192 373 G HA2 0.048 4.210 3.960 0.337 0.000 0.239 373 G HA3 0.048 4.210 3.960 0.337 0.000 0.239 373 G C 0.088 174.917 174.900 -0.118 0.000 1.084 373 G CA 0.018 45.072 45.100 -0.077 0.000 0.784 373 G HN 0.534 nan 8.290 nan 0.000 0.540 374 N N -0.495 118.083 118.700 -0.204 0.000 2.262 374 N HA 0.201 5.143 4.740 0.337 0.000 0.295 374 N C 0.690 176.016 175.510 -0.307 0.000 1.161 374 N CA -0.605 52.335 53.050 -0.183 0.000 0.767 374 N CB 2.160 40.582 38.487 -0.109 0.000 1.499 374 N HN -0.077 nan 8.380 nan 0.000 0.476 375 E N 0.746 120.846 120.200 -0.166 0.000 2.204 375 E HA -0.247 4.305 4.350 0.337 0.000 0.195 375 E C 0.673 177.238 176.600 -0.059 0.000 0.990 375 E CA 1.081 57.436 56.400 -0.076 0.000 0.821 375 E CB 0.230 29.959 29.700 0.049 0.000 0.750 375 E HN 0.636 nan 8.360 nan 0.000 0.477 376 E N 1.093 121.249 120.200 -0.074 0.000 2.085 376 E HA -0.222 4.330 4.350 0.337 0.000 0.194 376 E C 1.647 178.207 176.600 -0.066 0.000 0.994 376 E CA 1.722 58.093 56.400 -0.049 0.000 0.801 376 E CB -0.062 29.611 29.700 -0.045 0.000 0.743 376 E HN 0.244 nan 8.360 nan 0.000 0.453 377 E N -0.946 119.181 120.200 -0.122 0.000 2.153 377 E HA -0.156 4.396 4.350 0.337 0.000 0.194 377 E C 1.725 178.301 176.600 -0.040 0.000 0.988 377 E CA 1.045 57.381 56.400 -0.107 0.000 0.811 377 E CB -0.334 29.281 29.700 -0.143 0.000 0.746 377 E HN 0.383 nan 8.360 nan 0.000 0.466 378 Y N 0.916 121.176 120.300 -0.067 0.000 2.242 378 Y HA -0.099 4.527 4.550 0.127 0.000 0.291 378 Y C 1.852 177.633 175.900 -0.199 0.000 1.137 378 Y CA 0.850 58.868 58.100 -0.136 0.000 1.181 378 Y CB -0.354 38.054 38.460 -0.087 0.000 0.989 378 Y HN -0.008 nan 8.280 nan 0.000 0.527 379 K N -0.158 120.259 120.400 0.030 0.000 2.148 379 K HA -0.139 4.383 4.320 0.337 0.000 0.204 379 K C 2.173 178.720 176.600 -0.089 0.000 1.050 379 K CA 1.163 57.428 56.287 -0.036 0.000 0.942 379 K CB -0.145 32.348 32.500 -0.010 0.000 0.724 379 K HN 0.275 nan 8.250 nan 0.000 0.446 380 R N 0.405 120.853 120.500 -0.086 0.000 2.075 380 R HA -0.060 4.482 4.340 0.337 0.000 0.232 380 R C 2.315 178.499 176.300 -0.194 0.000 1.126 380 R CA 0.912 56.947 56.100 -0.109 0.000 0.963 380 R CB -0.341 29.909 30.300 -0.083 0.000 0.858 380 R HN -0.025 nan 8.270 nan 0.000 0.435 381 V N 1.136 120.899 119.914 -0.250 0.000 2.295 381 V HA -0.250 4.072 4.120 0.337 0.000 0.246 381 V C 2.455 178.188 176.094 -0.601 0.000 1.049 381 V CA 2.011 64.036 62.300 -0.457 0.000 1.024 381 V CB -0.712 30.713 31.823 -0.663 0.000 0.648 381 V HN 0.411 nan 8.190 nan 0.000 0.447 382 A N -0.521 121.984 122.820 -0.525 0.000 1.883 382 A HA -0.314 4.208 4.320 0.337 0.000 0.217 382 A C 2.291 179.613 177.584 -0.436 0.000 1.186 382 A CA 2.193 53.877 52.037 -0.587 0.000 0.624 382 A CB -0.614 18.268 19.000 -0.197 0.000 0.822 382 A HN 0.632 nan 8.150 nan 0.000 0.444 383 E N -1.135 118.910 120.200 -0.258 0.000 2.070 383 E HA -0.233 4.319 4.350 0.337 0.000 0.197 383 E C 2.020 178.490 176.600 -0.217 0.000 1.004 383 E CA 1.624 57.901 56.400 -0.204 0.000 0.805 383 E CB -0.164 29.461 29.700 -0.125 0.000 0.744 383 E HN 0.477 nan 8.360 nan 0.000 0.451 384 M N 0.217 119.671 119.600 -0.242 0.000 2.077 384 M HA -0.065 4.617 4.480 0.337 0.000 0.261 384 M C 2.470 178.652 176.300 -0.197 0.000 1.070 384 M CA 1.466 56.664 55.300 -0.170 0.000 1.125 384 M CB -1.266 31.147 32.600 -0.311 0.000 1.339 384 M HN 0.205 nan 8.290 nan 0.000 0.409 385 A N -0.177 122.281 122.820 -0.603 0.000 1.908 385 A HA -0.152 4.371 4.320 0.337 0.000 0.218 385 A C 1.689 179.075 177.584 -0.330 0.000 1.181 385 A CA 1.562 53.217 52.037 -0.637 0.000 0.627 385 A CB -0.873 17.469 19.000 -1.096 0.000 0.818 385 A HN 0.424 nan 8.150 nan 0.000 0.445 386 F N -0.294 119.543 119.950 -0.188 0.000 2.797 386 F HA 0.177 4.901 4.527 0.328 0.000 0.302 386 F C 1.724 177.421 175.800 -0.172 0.000 1.130 386 F CA -0.041 57.834 58.000 -0.208 0.000 1.387 386 F CB -0.199 38.617 39.000 -0.307 0.000 1.107 386 F HN 0.235 nan 8.300 nan 0.000 0.577 387 N N -1.757 116.918 118.700 -0.042 0.000 2.210 387 N HA 0.009 4.952 4.740 0.337 0.000 0.203 387 N C 0.166 175.511 175.510 -0.275 0.000 1.175 387 N CA 0.390 53.292 53.050 -0.248 0.000 0.894 387 N CB 0.370 38.398 38.487 -0.764 0.000 1.041 387 N HN 0.241 nan 8.380 nan 0.000 0.506 388 Y N 0.790 121.144 120.300 0.091 0.000 2.720 388 Y HA 0.228 4.979 4.550 0.335 0.000 0.268 388 Y C 0.376 176.331 175.900 0.093 0.000 1.142 388 Y CA -0.586 57.601 58.100 0.144 0.000 1.193 388 Y CB -0.064 38.540 38.460 0.240 0.000 1.176 388 Y HN -0.088 nan 8.280 nan 0.000 0.542 389 N N 0.056 118.858 118.700 0.169 0.000 2.725 389 N HA -0.256 4.687 4.740 0.337 0.000 0.249 389 N C -0.965 174.617 175.510 0.120 0.000 1.103 389 N CA 0.237 53.355 53.050 0.113 0.000 0.707 389 N CB -1.658 36.843 38.487 0.024 0.000 1.043 389 N HN 0.196 nan 8.380 nan 0.000 0.553 390 F N -0.080 119.942 119.950 0.121 0.000 2.538 390 F HA 0.331 5.065 4.527 0.345 0.000 0.371 390 F C 1.771 177.720 175.800 0.247 0.000 1.087 390 F CA 0.463 58.562 58.000 0.166 0.000 1.250 390 F CB 0.678 39.776 39.000 0.164 0.000 1.110 390 F HN 0.219 nan 8.300 nan 0.000 0.570 391 A N 2.793 125.812 122.820 0.333 0.000 2.218 391 A HA 0.512 5.034 4.320 0.337 0.000 0.209 391 A C 0.942 178.688 177.584 0.270 0.000 1.168 391 A CA 0.858 53.056 52.037 0.269 0.000 0.804 391 A CB -0.614 18.473 19.000 0.145 0.000 0.834 391 A HN 0.882 nan 8.150 nan 0.000 0.482 392 G N -1.893 107.144 108.800 0.395 0.000 2.579 392 G HA2 0.454 4.616 3.960 0.337 0.000 0.292 392 G HA3 0.454 4.616 3.960 0.337 0.000 0.292 392 G C -1.701 173.467 174.900 0.447 0.000 1.484 392 G CA -0.499 44.747 45.100 0.243 0.000 0.813 392 G HN 0.435 nan 8.290 nan 0.000 0.515 393 F N 1.157 121.210 119.950 0.171 0.000 2.561 393 F HA 0.738 5.461 4.527 0.327 0.000 0.313 393 F C -0.444 175.548 175.800 0.320 0.000 1.126 393 F CA -0.561 57.586 58.000 0.245 0.000 0.918 393 F CB 2.507 41.633 39.000 0.210 0.000 1.199 393 F HN 0.438 nan 8.300 nan 0.000 0.444 394 T N 7.360 121.515 114.554 -0.664 0.000 2.770 394 T HA 0.436 4.988 4.350 0.337 0.000 0.283 394 T C -1.050 173.222 174.700 -0.713 0.000 0.988 394 T CA -0.405 61.488 62.100 -0.345 0.000 0.957 394 T CB 1.160 69.986 68.868 -0.071 0.000 0.930 394 T HN 0.579 nan 8.240 nan 0.000 0.443 395 L N 4.804 125.885 121.223 -0.237 0.000 2.281 395 L HA 0.546 5.088 4.340 0.337 0.000 0.285 395 L C -0.582 176.280 176.870 -0.014 0.000 1.074 395 L CA -0.480 54.355 54.840 -0.008 0.000 0.817 395 L CB 0.495 42.702 42.059 0.245 0.000 1.168 395 L HN 0.633 nan 8.230 nan 0.000 0.434 396 L N 6.817 128.056 121.223 0.026 0.000 2.257 396 L HA 0.598 5.140 4.340 0.337 0.000 0.290 396 L C -0.467 176.446 176.870 0.073 0.000 1.044 396 L CA -0.245 54.611 54.840 0.027 0.000 0.810 396 L CB 0.314 42.386 42.059 0.022 0.000 1.193 396 L HN 0.857 nan 8.230 nan 0.000 0.425 397 R N 2.871 123.404 120.500 0.055 0.000 2.734 397 R HA 0.120 4.662 4.340 0.337 0.000 0.271 397 R C 0.207 176.526 176.300 0.033 0.000 1.021 397 R CA -0.582 55.541 56.100 0.038 0.000 0.893 397 R CB 0.980 31.315 30.300 0.058 0.000 1.244 397 R HN 0.581 nan 8.270 nan 0.000 0.464 398 Y N 1.719 121.945 120.300 -0.125 0.000 2.044 398 Y HA -0.485 4.276 4.550 0.352 0.000 0.212 398 Y C 1.805 177.567 175.900 -0.230 0.000 1.239 398 Y CA 3.183 61.177 58.100 -0.178 0.000 0.969 398 Y CB -0.208 38.192 38.460 -0.100 0.000 0.768 398 Y HN 0.731 nan 8.280 nan 0.000 0.544 399 Q N 0.034 119.859 119.800 0.042 0.000 2.152 399 Q HA -0.204 4.338 4.340 0.337 0.000 0.206 399 Q C 1.759 177.680 176.000 -0.132 0.000 0.985 399 Q CA 1.820 57.515 55.803 -0.180 0.000 0.863 399 Q CB -0.398 28.392 28.738 0.087 0.000 0.904 399 Q HN 0.595 nan 8.270 nan 0.000 0.422 400 D N -0.472 119.914 120.400 -0.023 0.000 2.158 400 D HA -0.142 4.701 4.640 0.337 0.000 0.197 400 D C 1.786 178.111 176.300 0.041 0.000 0.995 400 D CA 1.850 55.873 54.000 0.038 0.000 0.846 400 D CB -0.037 40.806 40.800 0.072 0.000 0.941 400 D HN 0.398 nan 8.370 nan 0.000 0.456 401 V N -2.800 117.090 119.914 -0.040 0.000 3.379 401 V HA 0.159 4.481 4.120 0.337 0.000 0.249 401 V C 2.036 178.111 176.094 -0.032 0.000 1.184 401 V CA 0.089 62.394 62.300 0.008 0.000 1.106 401 V CB -0.074 31.744 31.823 -0.009 0.000 0.826 401 V HN -0.103 nan 8.190 nan 0.000 0.465 402 M N 0.977 120.414 119.600 -0.271 0.000 2.159 402 M HA 0.051 4.733 4.480 0.337 0.000 0.263 402 M C 1.273 177.551 176.300 -0.036 0.000 1.063 402 M CA 1.912 57.026 55.300 -0.311 0.000 1.110 402 M CB -0.487 31.566 32.600 -0.912 0.000 1.374 402 M HN 0.512 nan 8.290 nan 0.000 0.411 403 Y N -0.962 119.373 120.300 0.059 0.000 2.756 403 Y HA 0.451 5.202 4.550 0.335 0.000 0.300 403 Y C 0.151 176.097 175.900 0.077 0.000 1.113 403 Y CA -1.206 56.933 58.100 0.065 0.000 1.291 403 Y CB -0.631 37.865 38.460 0.060 0.000 1.175 403 Y HN 0.165 nan 8.280 nan 0.000 0.534 404 N N 0.742 119.576 118.700 0.224 0.000 2.732 404 N HA 0.086 5.028 4.740 0.337 0.000 0.247 404 N C -0.106 175.529 175.510 0.208 0.000 1.305 404 N CA 0.047 53.208 53.050 0.184 0.000 0.762 404 N CB 0.104 38.686 38.487 0.158 0.000 1.361 404 N HN 0.311 nan 8.380 nan 0.000 0.545 405 N N 0.122 118.949 118.700 0.211 0.000 2.137 405 N HA -0.206 4.736 4.740 0.337 0.000 0.190 405 N C 1.495 177.140 175.510 0.224 0.000 1.017 405 N CA 1.287 54.493 53.050 0.259 0.000 0.859 405 N CB 0.199 38.802 38.487 0.194 0.000 1.002 405 N HN 0.396 nan 8.380 nan 0.000 0.428 406 S N 0.907 116.709 115.700 0.171 0.000 2.348 406 S HA -0.093 4.579 4.470 0.337 0.000 0.221 406 S C 1.872 176.582 174.600 0.183 0.000 1.033 406 S CA 0.811 59.102 58.200 0.151 0.000 1.010 406 S CB -0.248 63.021 63.200 0.116 0.000 0.891 406 S HN 0.161 nan 8.310 nan 0.000 0.442 407 L N 1.135 122.479 121.223 0.202 0.000 2.093 407 L HA 0.077 4.619 4.340 0.337 0.000 0.208 407 L C 2.429 179.503 176.870 0.341 0.000 1.085 407 L CA 2.037 57.048 54.840 0.285 0.000 0.755 407 L CB -0.901 41.306 42.059 0.248 0.000 0.904 407 L HN 0.447 nan 8.230 nan 0.000 0.435 408 M N -0.741 119.012 119.600 0.256 0.000 2.108 408 M HA -0.085 4.597 4.480 0.337 0.000 0.261 408 M C 2.044 178.439 176.300 0.158 0.000 1.066 408 M CA 2.056 57.475 55.300 0.199 0.000 1.107 408 M CB -1.171 31.549 32.600 0.201 0.000 1.356 408 M HN 0.188 nan 8.290 nan 0.000 0.406 409 G N -0.039 108.862 108.800 0.168 0.000 2.408 409 G HA2 -0.171 3.991 3.960 0.337 0.000 0.217 409 G HA3 -0.171 3.991 3.960 0.337 0.000 0.217 409 G C 1.573 176.529 174.900 0.094 0.000 1.150 409 G CA 0.656 45.825 45.100 0.114 0.000 0.776 409 G HN 0.382 nan 8.290 nan 0.000 0.542 410 K N 0.135 120.632 120.400 0.162 0.000 2.057 410 K HA -0.009 4.513 4.320 0.337 0.000 0.206 410 K C 2.063 178.671 176.600 0.012 0.000 1.050 410 K CA 0.555 56.940 56.287 0.163 0.000 0.935 410 K CB -0.683 32.022 32.500 0.341 0.000 0.715 410 K HN 0.404 nan 8.250 nan 0.000 0.439 411 F N 2.717 122.542 119.950 -0.208 0.000 2.102 411 F HA -0.184 4.503 4.527 0.267 0.000 0.298 411 F C 2.483 178.060 175.800 -0.373 0.000 1.105 411 F CA 1.666 59.323 58.000 -0.571 0.000 1.239 411 F CB -0.112 38.570 39.000 -0.531 0.000 0.991 411 F HN -0.056 nan 8.300 nan 0.000 0.474 412 K N 0.139 120.513 120.400 -0.044 0.000 2.032 412 K HA -0.288 4.234 4.320 0.337 0.000 0.209 412 K C 1.972 178.447 176.600 -0.208 0.000 1.048 412 K CA 2.185 58.394 56.287 -0.130 0.000 0.927 412 K CB -0.607 31.834 32.500 -0.099 0.000 0.712 412 K HN 0.375 nan 8.250 nan 0.000 0.441 413 D N 0.231 120.537 120.400 -0.157 0.000 2.084 413 D HA -0.156 4.686 4.640 0.337 0.000 0.194 413 D C 1.985 178.166 176.300 -0.198 0.000 0.990 413 D CA 1.497 55.413 54.000 -0.141 0.000 0.826 413 D CB -0.006 40.751 40.800 -0.072 0.000 0.971 413 D HN 0.295 nan 8.370 nan 0.000 0.453 414 L N -0.859 120.212 121.223 -0.254 0.000 2.162 414 L HA 0.097 4.639 4.340 0.337 0.000 0.205 414 L C 2.062 178.737 176.870 -0.325 0.000 1.086 414 L CA 0.502 55.190 54.840 -0.254 0.000 0.778 414 L CB 0.039 41.976 42.059 -0.203 0.000 0.928 414 L HN 0.120 nan 8.230 nan 0.000 0.446 415 L N -1.645 119.172 121.223 -0.677 0.000 2.803 415 L HA 0.269 4.811 4.340 0.337 0.000 0.246 415 L C 1.549 178.099 176.870 -0.534 0.000 1.100 415 L CA 0.040 54.451 54.840 -0.715 0.000 0.919 415 L CB 0.180 41.422 42.059 -1.362 0.000 1.285 415 L HN 0.115 nan 8.230 nan 0.000 0.522 416 G N 1.743 110.163 108.800 -0.634 0.000 3.574 416 G HA2 0.354 4.516 3.960 0.337 0.000 0.262 416 G HA3 0.354 4.516 3.960 0.337 0.000 0.262 416 G C 0.174 174.983 174.900 -0.151 0.000 1.231 416 G CA -0.005 44.927 45.100 -0.280 0.000 1.608 416 G HN 0.031 nan 8.290 nan 0.000 0.628 417 V N -2.484 117.391 119.914 -0.065 0.000 2.716 417 V HA 0.760 5.082 4.120 0.337 0.000 0.304 417 V C 0.011 176.099 176.094 -0.010 0.000 1.053 417 V CA -0.759 61.489 62.300 -0.087 0.000 0.984 417 V CB 1.695 33.391 31.823 -0.212 0.000 1.021 417 V HN 0.001 nan 8.190 nan 0.000 0.467 418 T N 5.157 119.672 114.554 -0.065 0.000 2.758 418 T HA 0.511 5.063 4.350 0.337 0.000 0.285 418 T C -2.634 172.020 174.700 -0.076 0.000 0.981 418 T CA -0.885 61.188 62.100 -0.045 0.000 0.965 418 T CB 1.344 70.179 68.868 -0.054 0.000 0.927 418 T HN 0.698 nan 8.240 nan 0.000 0.448 419 P HA 0.381 nan 4.420 nan 0.000 0.275 419 P C -1.052 176.199 177.300 -0.082 0.000 1.227 419 P CA -0.455 62.596 63.100 -0.081 0.000 0.781 419 P CB 0.799 32.483 31.700 -0.026 0.000 0.906 420 V N 4.889 124.740 119.914 -0.105 0.000 2.733 420 V HA 0.406 4.728 4.120 0.337 0.000 0.306 420 V C -0.588 175.459 176.094 -0.079 0.000 1.084 420 V CA -1.127 61.118 62.300 -0.092 0.000 0.905 420 V CB 1.875 33.626 31.823 -0.121 0.000 1.010 420 V HN 0.497 nan 8.190 nan 0.000 0.424 421 M N 5.899 125.470 119.600 -0.049 0.000 2.219 421 M HA 0.415 5.097 4.480 0.337 0.000 0.353 421 M C -0.956 175.342 176.300 -0.003 0.000 1.304 421 M CA 0.534 55.819 55.300 -0.025 0.000 1.115 421 M CB 0.405 32.996 32.600 -0.016 0.000 1.664 421 M HN 0.721 nan 8.290 nan 0.000 0.459 422 Q N 3.201 123.021 119.800 0.032 0.000 2.379 422 Q HA 0.409 4.951 4.340 0.337 0.000 0.278 422 Q C -1.313 174.757 176.000 0.116 0.000 1.068 422 Q CA -0.557 55.320 55.803 0.123 0.000 0.816 422 Q CB 2.488 31.363 28.738 0.228 0.000 1.387 422 Q HN 0.662 nan 8.270 nan 0.000 0.413 423 T N 2.332 116.970 114.554 0.141 0.000 2.767 423 T HA 0.510 5.062 4.350 0.337 0.000 0.284 423 T C 0.202 174.948 174.700 0.077 0.000 0.973 423 T CA -0.464 61.687 62.100 0.085 0.000 0.996 423 T CB 0.453 69.361 68.868 0.066 0.000 0.927 423 T HN 0.256 nan 8.240 nan 0.000 0.456 424 I N 4.066 124.659 120.570 0.038 0.000 2.336 424 I HA 0.430 4.802 4.170 0.337 0.000 0.292 424 I C -0.200 175.965 176.117 0.080 0.000 0.991 424 I CA -0.860 60.450 61.300 0.017 0.000 1.227 424 I CB 1.320 39.275 38.000 -0.075 0.000 1.366 424 I HN 0.317 nan 8.210 nan 0.000 0.466 425 V N 7.126 127.109 119.914 0.116 0.000 2.531 425 V HA 0.480 4.802 4.120 0.337 0.000 0.301 425 V C -0.143 176.061 176.094 0.183 0.000 1.034 425 V CA -0.698 61.681 62.300 0.131 0.000 0.865 425 V CB 2.456 34.329 31.823 0.084 0.000 0.995 425 V HN 0.429 nan 8.190 nan 0.000 0.424 426 V N 5.121 125.172 119.914 0.228 0.000 2.444 426 V HA 0.500 4.822 4.120 0.337 0.000 0.294 426 V C 0.008 176.268 176.094 0.277 0.000 1.022 426 V CA -0.899 61.559 62.300 0.264 0.000 0.850 426 V CB 1.614 33.622 31.823 0.307 0.000 0.992 426 V HN 0.823 nan 8.190 nan 0.000 0.426 427 K N 2.622 123.162 120.400 0.233 0.000 2.168 427 K HA 0.503 5.025 4.320 0.337 0.000 0.239 427 K C 0.257 176.994 176.600 0.228 0.000 0.999 427 K CA -0.817 55.597 56.287 0.212 0.000 0.900 427 K CB 0.584 33.169 32.500 0.143 0.000 1.111 427 K HN 0.677 nan 8.250 nan 0.000 0.452 428 N N -0.493 118.317 118.700 0.184 0.000 2.735 428 N HA -0.156 4.787 4.740 0.337 0.000 0.248 428 N C -0.889 174.660 175.510 0.065 0.000 1.083 428 N CA 0.461 53.596 53.050 0.141 0.000 0.703 428 N CB -1.596 36.984 38.487 0.154 0.000 1.005 428 N HN 0.181 nan 8.380 nan 0.000 0.550 429 V N 1.869 121.785 119.914 0.004 0.000 2.427 429 V HA 0.161 4.483 4.120 0.337 0.000 0.268 429 V C -1.143 174.679 176.094 -0.452 0.000 1.046 429 V CA -0.872 61.170 62.300 -0.429 0.000 0.970 429 V CB 1.092 32.651 31.823 -0.439 0.000 1.001 429 V HN 0.087 nan 8.190 nan 0.000 0.476 430 P HA 0.127 nan 4.420 nan 0.000 0.230 430 P C 0.196 177.271 177.300 -0.375 0.000 1.791 430 P CA -0.103 62.765 63.100 -0.386 0.000 1.020 430 P CB -0.312 31.210 31.700 -0.296 0.000 1.977 431 T N -0.730 113.632 114.554 -0.321 0.000 2.918 431 T HA 0.580 5.132 4.350 0.337 0.000 0.283 431 T C 0.444 175.056 174.700 -0.146 0.000 1.001 431 T CA -0.388 61.549 62.100 -0.270 0.000 1.041 431 T CB 1.272 69.983 68.868 -0.262 0.000 1.028 431 T HN 0.290 nan 8.240 nan 0.000 0.511 432 T N -1.280 113.203 114.554 -0.119 0.000 2.907 432 T HA 0.616 5.168 4.350 0.337 0.000 0.290 432 T C -0.114 174.550 174.700 -0.060 0.000 1.066 432 T CA -1.102 60.951 62.100 -0.078 0.000 1.012 432 T CB 0.434 69.265 68.868 -0.062 0.000 1.184 432 T HN 0.493 nan 8.240 nan 0.000 0.522 433 I N 2.066 122.608 120.570 -0.047 0.000 2.906 433 I HA 0.301 4.673 4.170 0.337 0.000 0.301 433 I C 1.742 177.846 176.117 -0.022 0.000 1.221 433 I CA 1.875 63.155 61.300 -0.033 0.000 1.435 433 I CB -0.572 37.412 38.000 -0.026 0.000 1.345 433 I HN 1.175 nan 8.210 nan 0.000 0.558 434 G N 3.429 112.224 108.800 -0.008 0.000 2.234 434 G HA2 -0.219 3.943 3.960 0.337 0.000 0.235 434 G HA3 -0.219 3.943 3.960 0.337 0.000 0.235 434 G C 0.128 175.025 174.900 -0.005 0.000 0.997 434 G CA -0.149 44.951 45.100 0.000 0.000 0.623 434 G HN 0.565 nan 8.290 nan 0.000 0.514 435 D N 1.675 122.056 120.400 -0.030 0.000 2.339 435 D HA 0.544 5.386 4.640 0.337 0.000 0.245 435 D C 0.897 177.138 176.300 -0.099 0.000 1.115 435 D CA 1.208 55.158 54.000 -0.084 0.000 0.917 435 D CB 1.270 41.970 40.800 -0.166 0.000 1.192 435 D HN 0.513 nan 8.370 nan 0.000 0.428 436 T N -2.311 112.139 114.554 -0.174 0.000 2.907 436 T HA 0.670 5.222 4.350 0.337 0.000 0.292 436 T C -0.322 174.042 174.700 -0.560 0.000 1.043 436 T CA -0.890 61.040 62.100 -0.283 0.000 1.003 436 T CB 1.364 70.139 68.868 -0.156 0.000 1.084 436 T HN 0.045 nan 8.240 nan 0.000 0.483 437 V N 1.906 121.290 119.914 -0.884 0.000 2.680 437 V HA 0.702 5.024 4.120 0.337 0.000 0.309 437 V C -1.355 174.255 176.094 -0.806 0.000 1.052 437 V CA -0.775 61.014 62.300 -0.852 0.000 0.908 437 V CB 1.224 32.349 31.823 -1.163 0.000 1.001 437 V HN 0.946 nan 8.190 nan 0.000 0.431 438 Y N 3.267 123.102 120.300 -0.775 0.000 2.677 438 Y HA 0.781 5.533 4.550 0.336 0.000 0.334 438 Y C -0.073 175.503 175.900 -0.541 0.000 1.154 438 Y CA -1.220 56.476 58.100 -0.673 0.000 1.070 438 Y CB 1.797 39.742 38.460 -0.858 0.000 1.294 438 Y HN 0.646 nan 8.280 nan 0.000 0.475 439 I N -1.296 119.275 120.570 0.001 0.000 2.828 439 I HA 0.936 5.308 4.170 0.337 0.000 0.302 439 I C -0.842 175.453 176.117 0.297 0.000 1.101 439 I CA -0.742 60.670 61.300 0.187 0.000 1.031 439 I CB 2.566 40.653 38.000 0.144 0.000 1.231 439 I HN 0.552 nan 8.210 nan 0.000 0.427 440 T N 1.975 116.758 114.554 0.381 0.000 2.894 440 T HA 0.827 5.379 4.350 0.337 0.000 0.309 440 T C -0.635 174.058 174.700 -0.013 0.000 1.208 440 T CA -0.161 62.086 62.100 0.245 0.000 1.016 440 T CB 1.801 70.898 68.868 0.380 0.000 1.192 440 T HN 1.231 nan 8.240 nan 0.000 0.491 441 G N 1.772 110.294 108.800 -0.463 0.000 2.788 441 G HA2 0.425 4.587 3.960 0.337 0.000 0.293 441 G HA3 0.425 4.587 3.960 0.337 0.000 0.293 441 G C 0.564 174.508 174.900 -1.592 0.000 1.392 441 G CA -0.167 44.259 45.100 -1.123 0.000 0.810 441 G HN 0.687 nan 8.290 nan 0.000 0.508 442 N N -0.222 117.715 118.700 -1.271 0.000 2.080 442 N HA -0.073 4.869 4.740 0.337 0.000 0.189 442 N C 0.877 176.191 175.510 -0.327 0.000 1.036 442 N CA 0.706 53.352 53.050 -0.674 0.000 0.846 442 N CB -0.377 38.110 38.487 0.001 0.000 1.015 442 N HN 0.475 nan 8.380 nan 0.000 0.423 443 R N -0.188 120.166 120.500 -0.243 0.000 2.738 443 R HA 0.321 4.864 4.340 0.337 0.000 0.268 443 R C 1.374 177.574 176.300 -0.167 0.000 1.062 443 R CA 0.251 56.250 56.100 -0.167 0.000 1.158 443 R CB 0.287 30.486 30.300 -0.168 0.000 1.046 443 R HN 0.322 nan 8.270 nan 0.000 0.493 444 A N 2.221 124.980 122.820 -0.102 0.000 1.978 444 A HA -0.208 4.314 4.320 0.337 0.000 0.220 444 A C 1.693 179.227 177.584 -0.084 0.000 1.170 444 A CA 1.632 53.632 52.037 -0.062 0.000 0.636 444 A CB -0.322 18.703 19.000 0.041 0.000 0.810 444 A HN 0.814 nan 8.150 nan 0.000 0.448 445 E N -0.456 119.636 120.200 -0.180 0.000 2.333 445 E HA -0.054 4.498 4.350 0.337 0.000 0.198 445 E C 1.167 177.652 176.600 -0.191 0.000 1.007 445 E CA 0.741 56.977 56.400 -0.274 0.000 0.845 445 E CB -0.167 29.244 29.700 -0.481 0.000 0.766 445 E HN 0.641 nan 8.360 nan 0.000 0.507 446 L N -1.213 119.900 121.223 -0.184 0.000 2.769 446 L HA 0.309 4.851 4.340 0.337 0.000 0.240 446 L C 1.077 177.881 176.870 -0.109 0.000 1.163 446 L CA 0.121 54.862 54.840 -0.164 0.000 0.962 446 L CB 0.438 42.357 42.059 -0.233 0.000 1.258 446 L HN 0.281 nan 8.230 nan 0.000 0.513 447 G N -0.797 107.953 108.800 -0.082 0.000 2.159 447 G HA2 -0.323 3.839 3.960 0.337 0.000 0.256 447 G HA3 -0.323 3.839 3.960 0.337 0.000 0.256 447 G C 0.555 175.485 174.900 0.049 0.000 0.977 447 G CA 0.169 45.283 45.100 0.024 0.000 0.652 447 G HN 0.258 nan 8.290 nan 0.000 0.531 448 S N -1.615 114.029 115.700 -0.094 0.000 3.524 448 S HA -0.275 4.398 4.470 0.337 0.000 0.377 448 S C 1.099 175.755 174.600 0.092 0.000 0.949 448 S CA 1.626 59.776 58.200 -0.083 0.000 1.264 448 S CB -1.989 61.233 63.200 0.035 0.000 0.918 448 S HN 1.787 nan 8.310 nan 0.000 0.517 449 W N -2.027 119.353 121.300 0.133 0.000 3.207 449 W HA -0.269 4.593 4.660 0.336 0.000 0.291 449 W C 0.326 176.922 176.519 0.128 0.000 1.105 449 W CA 0.593 58.025 57.345 0.146 0.000 0.612 449 W CB -1.584 27.930 29.460 0.090 0.000 2.140 449 W HN 0.656 nan 8.180 nan 0.000 1.420 450 D N 0.309 120.879 120.400 0.284 0.000 2.351 450 D HA 0.313 5.155 4.640 0.337 0.000 0.251 450 D C 1.326 177.673 176.300 0.078 0.000 1.137 450 D CA 1.157 55.264 54.000 0.178 0.000 0.879 450 D CB 1.156 42.078 40.800 0.202 0.000 1.181 450 D HN 0.064 nan 8.370 nan 0.000 0.448 451 T N 0.240 114.755 114.554 -0.065 0.000 2.985 451 T HA 0.098 4.650 4.350 0.337 0.000 0.254 451 T C 1.495 176.088 174.700 -0.179 0.000 1.021 451 T CA -0.155 61.777 62.100 -0.281 0.000 0.957 451 T CB 0.074 68.501 68.868 -0.735 0.000 1.047 451 T HN 0.332 nan 8.240 nan 0.000 0.511 452 K N 1.567 121.881 120.400 -0.143 0.000 2.044 452 K HA 0.011 4.533 4.320 0.337 0.000 0.204 452 K C 2.421 178.915 176.600 -0.178 0.000 1.045 452 K CA 1.337 57.536 56.287 -0.147 0.000 0.951 452 K CB 0.097 32.522 32.500 -0.125 0.000 0.738 452 K HN 0.584 nan 8.250 nan 0.000 0.443 453 Q N -2.112 117.524 119.800 -0.273 0.000 2.322 453 Q HA 0.039 4.581 4.340 0.337 0.000 0.250 453 Q C 0.565 176.411 176.000 -0.257 0.000 0.853 453 Q CA -0.021 55.580 55.803 -0.337 0.000 0.951 453 Q CB 0.305 28.738 28.738 -0.508 0.000 1.114 453 Q HN 0.222 nan 8.270 nan 0.000 0.523 454 Y N 2.009 122.299 120.300 -0.016 0.000 2.485 454 Y HA 0.384 5.138 4.550 0.340 0.000 0.260 454 Y C -1.933 173.982 175.900 0.025 0.000 1.173 454 Y CA -2.713 55.379 58.100 -0.015 0.000 1.252 454 Y CB -0.393 38.063 38.460 -0.007 0.000 1.123 454 Y HN 0.124 nan 8.280 nan 0.000 0.524 455 P HA 0.060 nan 4.420 nan 0.000 0.272 455 P C -0.066 177.376 177.300 0.236 0.000 1.223 455 P CA 0.359 63.590 63.100 0.218 0.000 0.784 455 P CB 1.641 33.488 31.700 0.245 0.000 0.923 456 I N 1.606 122.304 120.570 0.213 0.000 2.331 456 I HA 0.228 4.600 4.170 0.337 0.000 0.292 456 I C 1.091 177.281 176.117 0.122 0.000 0.998 456 I CA -0.581 60.806 61.300 0.145 0.000 1.267 456 I CB 0.900 38.929 38.000 0.047 0.000 1.386 456 I HN 0.352 nan 8.210 nan 0.000 0.476 457 Q N 6.069 125.873 119.800 0.007 0.000 2.293 457 Q HA 0.490 5.032 4.340 0.337 0.000 0.251 457 Q C -1.175 174.564 176.000 -0.434 0.000 0.930 457 Q CA -0.352 55.160 55.803 -0.485 0.000 0.893 457 Q CB 1.157 29.483 28.738 -0.687 0.000 1.215 457 Q HN 0.579 nan 8.270 nan 0.000 0.425 458 L N 2.909 123.812 121.223 -0.533 0.000 2.331 458 L HA 0.524 5.066 4.340 0.337 0.000 0.268 458 L C -1.100 175.567 176.870 -0.339 0.000 1.015 458 L CA -1.069 53.649 54.840 -0.203 0.000 0.807 458 L CB 1.111 43.181 42.059 0.017 0.000 1.293 458 L HN 0.681 nan 8.230 nan 0.000 0.451 459 Y N -0.884 119.521 120.300 0.176 0.000 2.442 459 Y HA 0.295 5.047 4.550 0.336 0.000 0.344 459 Y C -0.388 175.392 175.900 -0.201 0.000 0.976 459 Y CA -0.659 57.482 58.100 0.068 0.000 1.040 459 Y CB 1.584 40.020 38.460 -0.041 0.000 1.228 459 Y HN 0.270 nan 8.280 nan 0.000 0.451 460 Y N 3.109 122.922 120.300 -0.813 0.000 2.610 460 Y HA 0.104 4.856 4.550 0.337 0.000 0.332 460 Y C -0.030 175.548 175.900 -0.536 0.000 1.201 460 Y CA -0.137 57.172 58.100 -1.318 0.000 1.465 460 Y CB 0.541 38.068 38.460 -1.555 0.000 1.283 460 Y HN 0.565 nan 8.280 nan 0.000 0.563 461 D N 3.726 123.462 120.400 -1.107 0.000 2.464 461 D HA 0.101 4.943 4.640 0.337 0.000 0.243 461 D C 0.584 176.269 176.300 -1.025 0.000 1.104 461 D CA 0.066 53.628 54.000 -0.731 0.000 0.883 461 D CB 0.865 41.416 40.800 -0.415 0.000 1.050 461 D HN 0.682 nan 8.370 nan 0.000 0.524 462 S N 2.831 118.063 115.700 -0.779 0.000 2.469 462 S HA -0.203 4.469 4.470 0.337 0.000 0.238 462 S C 1.267 175.740 174.600 -0.212 0.000 0.998 462 S CA 0.903 58.819 58.200 -0.474 0.000 0.957 462 S CB -0.344 62.801 63.200 -0.092 0.000 0.764 462 S HN 0.512 nan 8.310 nan 0.000 0.514 463 H N 2.011 120.910 119.070 -0.285 0.000 2.403 463 H HA 0.172 4.930 4.556 0.337 0.000 0.298 463 H C 2.407 177.642 175.328 -0.154 0.000 1.059 463 H CA 1.329 57.274 56.048 -0.171 0.000 1.363 463 H CB -0.155 29.523 29.762 -0.141 0.000 1.410 463 H HN 0.679 nan 8.280 nan 0.000 0.528 464 S N -0.995 114.659 115.700 -0.075 0.000 2.539 464 S HA 0.027 4.700 4.470 0.337 0.000 0.221 464 S C 0.775 175.320 174.600 -0.091 0.000 0.987 464 S CA 0.086 58.242 58.200 -0.073 0.000 0.929 464 S CB -0.174 62.984 63.200 -0.069 0.000 0.832 464 S HN 0.594 nan 8.310 nan 0.000 0.492 465 N N 1.573 120.160 118.700 -0.189 0.000 2.714 465 N HA -0.209 4.734 4.740 0.337 0.000 0.250 465 N C -1.149 174.396 175.510 0.059 0.000 1.117 465 N CA 1.067 54.089 53.050 -0.047 0.000 0.719 465 N CB -1.034 37.502 38.487 0.082 0.000 1.081 465 N HN 0.824 nan 8.380 nan 0.000 0.557 466 D N -1.322 119.007 120.400 -0.119 0.000 2.614 466 D HA 0.571 5.413 4.640 0.337 0.000 0.264 466 D C -0.850 175.409 176.300 -0.067 0.000 1.092 466 D CA -0.509 53.535 54.000 0.074 0.000 1.071 466 D CB 0.084 40.940 40.800 0.093 0.000 1.443 466 D HN 0.152 nan 8.370 nan 0.000 0.528 467 W N -0.236 121.111 121.300 0.079 0.000 2.529 467 W HA 0.613 5.475 4.660 0.337 0.000 0.321 467 W C 0.245 176.786 176.519 0.036 0.000 1.047 467 W CA -0.606 56.779 57.345 0.067 0.000 1.216 467 W CB 1.554 31.044 29.460 0.050 0.000 1.357 467 W HN 0.113 nan 8.180 nan 0.000 0.489 468 R N 1.718 122.333 120.500 0.192 0.000 2.836 468 R HA 0.917 5.459 4.340 0.337 0.000 0.269 468 R C -0.501 175.897 176.300 0.164 0.000 1.010 468 R CA -1.487 54.694 56.100 0.136 0.000 0.930 468 R CB 2.155 32.486 30.300 0.051 0.000 1.218 468 R HN 0.635 nan 8.270 nan 0.000 0.473 469 G N 0.678 109.550 108.800 0.120 0.000 2.768 469 G HA2 0.265 4.427 3.960 0.337 0.000 0.297 469 G HA3 0.265 4.427 3.960 0.337 0.000 0.297 469 G C -1.676 173.265 174.900 0.068 0.000 1.430 469 G CA -0.734 44.447 45.100 0.134 0.000 1.030 469 G HN 0.375 nan 8.290 nan 0.000 0.553 470 N N 0.420 119.152 118.700 0.053 0.000 2.462 470 N HA 0.523 5.465 4.740 0.337 0.000 0.242 470 N C -0.100 175.421 175.510 0.019 0.000 1.010 470 N CA -0.127 52.938 53.050 0.025 0.000 0.939 470 N CB 1.783 40.272 38.487 0.004 0.000 1.127 470 N HN 0.319 nan 8.380 nan 0.000 0.509 471 V N 2.037 121.954 119.914 0.006 0.000 2.630 471 V HA 0.438 4.760 4.120 0.337 0.000 0.305 471 V C 0.085 176.158 176.094 -0.034 0.000 1.046 471 V CA -0.945 61.343 62.300 -0.020 0.000 0.934 471 V CB 2.015 33.804 31.823 -0.057 0.000 1.003 471 V HN 0.208 nan 8.190 nan 0.000 0.451 472 V N 5.542 125.424 119.914 -0.053 0.000 2.406 472 V HA 0.466 4.788 4.120 0.337 0.000 0.272 472 V C -0.094 175.922 176.094 -0.129 0.000 1.043 472 V CA -0.132 62.122 62.300 -0.076 0.000 0.915 472 V CB 0.908 32.694 31.823 -0.062 0.000 0.988 472 V HN 0.584 nan 8.190 nan 0.000 0.466 473 L N 6.587 127.722 121.223 -0.146 0.000 2.309 473 L HA 0.609 5.152 4.340 0.337 0.000 0.261 473 L C -2.485 174.241 176.870 -0.240 0.000 1.021 473 L CA -2.122 52.598 54.840 -0.200 0.000 0.823 473 L CB 3.131 45.096 42.059 -0.156 0.000 1.366 473 L HN 0.372 nan 8.230 nan 0.000 0.423 474 P HA 0.135 nan 4.420 nan 0.000 0.281 474 P C -0.674 176.485 177.300 -0.236 0.000 1.286 474 P CA -0.176 62.746 63.100 -0.296 0.000 0.772 474 P CB 1.131 32.613 31.700 -0.362 0.000 0.862 475 A N 4.241 126.938 122.820 -0.205 0.000 2.498 475 A HA 0.033 4.556 4.320 0.337 0.000 0.239 475 A C 0.877 178.354 177.584 -0.180 0.000 1.068 475 A CA 0.012 51.930 52.037 -0.198 0.000 0.766 475 A CB -0.721 18.186 19.000 -0.155 0.000 1.003 475 A HN 0.692 nan 8.150 nan 0.000 0.497 476 E N -0.387 119.698 120.200 -0.191 0.000 2.476 476 E HA -0.190 4.362 4.350 0.337 0.000 0.251 476 E C -0.548 175.976 176.600 -0.126 0.000 1.130 476 E CA 0.616 56.926 56.400 -0.149 0.000 0.736 476 E CB -1.112 28.522 29.700 -0.111 0.000 1.298 476 E HN 0.566 nan 8.360 nan 0.000 0.400 477 R N 0.834 121.250 120.500 -0.141 0.000 2.561 477 R HA 0.334 4.876 4.340 0.337 0.000 0.297 477 R C -0.107 176.151 176.300 -0.071 0.000 0.969 477 R CA -0.976 55.059 56.100 -0.108 0.000 0.879 477 R CB 1.057 31.272 30.300 -0.141 0.000 1.178 477 R HN -0.000 nan 8.270 nan 0.000 0.445 478 N N 3.084 121.769 118.700 -0.025 0.000 2.518 478 N HA 0.279 5.221 4.740 0.337 0.000 0.266 478 N C 0.368 175.906 175.510 0.047 0.000 1.196 478 N CA 0.157 53.227 53.050 0.034 0.000 0.947 478 N CB 0.923 39.438 38.487 0.047 0.000 1.098 478 N HN 0.522 nan 8.380 nan 0.000 0.450 479 I N -2.643 118.000 120.570 0.122 0.000 2.969 479 I HA 0.582 4.954 4.170 0.337 0.000 0.307 479 I C -0.825 175.417 176.117 0.209 0.000 1.149 479 I CA -0.892 60.485 61.300 0.129 0.000 1.008 479 I CB 2.571 40.644 38.000 0.122 0.000 1.232 479 I HN 0.225 nan 8.210 nan 0.000 0.435 480 E N 3.401 123.709 120.200 0.180 0.000 2.272 480 E HA 0.690 5.242 4.350 0.337 0.000 0.269 480 E C -1.707 175.020 176.600 0.212 0.000 0.877 480 E CA -0.598 55.930 56.400 0.214 0.000 0.755 480 E CB 2.843 32.722 29.700 0.299 0.000 1.192 480 E HN 0.582 nan 8.360 nan 0.000 0.422 481 F N -0.549 119.460 119.950 0.098 0.000 2.713 481 F HA 0.665 5.393 4.527 0.335 0.000 0.311 481 F C -1.623 174.340 175.800 0.271 0.000 1.141 481 F CA -1.038 56.999 58.000 0.062 0.000 0.939 481 F CB 1.502 40.459 39.000 -0.073 0.000 1.325 481 F HN 0.127 nan 8.300 nan 0.000 0.453 482 K N 1.250 121.959 120.400 0.515 0.000 2.523 482 K HA 0.777 5.300 4.320 0.337 0.000 0.257 482 K C -1.293 175.590 176.600 0.473 0.000 0.932 482 K CA -1.034 55.494 56.287 0.401 0.000 0.812 482 K CB 2.652 35.490 32.500 0.563 0.000 1.326 482 K HN 1.023 nan 8.250 nan 0.000 0.433 483 A N 2.277 125.278 122.820 0.301 0.000 2.302 483 A HA 0.813 5.335 4.320 0.337 0.000 0.285 483 A C -0.761 176.967 177.584 0.240 0.000 1.105 483 A CA -0.283 51.909 52.037 0.259 0.000 0.816 483 A CB 0.004 19.178 19.000 0.289 0.000 1.067 483 A HN 0.618 nan 8.150 nan 0.000 0.489 484 F N -1.149 118.827 119.950 0.044 0.000 2.686 484 F HA 0.792 5.520 4.527 0.336 0.000 0.311 484 F C -1.233 174.570 175.800 0.006 0.000 1.128 484 F CA -1.367 56.570 58.000 -0.105 0.000 0.946 484 F CB 1.055 39.466 39.000 -0.982 0.000 1.336 484 F HN 0.376 nan 8.300 nan 0.000 0.457 485 I N 2.120 122.779 120.570 0.148 0.000 2.441 485 I HA 0.430 4.802 4.170 0.337 0.000 0.295 485 I C -0.653 175.486 176.117 0.037 0.000 0.994 485 I CA -0.824 60.426 61.300 -0.084 0.000 1.144 485 I CB 2.055 39.951 38.000 -0.173 0.000 1.314 485 I HN 0.548 nan 8.210 nan 0.000 0.445 486 K N 4.215 124.610 120.400 -0.009 0.000 2.270 486 K HA 0.451 4.973 4.320 0.337 0.000 0.255 486 K C -0.252 176.352 176.600 0.007 0.000 0.936 486 K CA -0.551 55.766 56.287 0.050 0.000 0.809 486 K CB 2.154 34.708 32.500 0.088 0.000 1.131 486 K HN 0.763 nan 8.250 nan 0.000 0.427 487 S N 1.546 117.252 115.700 0.009 0.000 2.661 487 S HA 0.166 4.838 4.470 0.337 0.000 0.265 487 S C 1.042 175.648 174.600 0.011 0.000 1.225 487 S CA -0.505 57.693 58.200 -0.002 0.000 0.986 487 S CB 1.012 64.214 63.200 0.002 0.000 1.008 487 S HN 0.551 nan 8.310 nan 0.000 0.565 488 K N 1.073 121.477 120.400 0.007 0.000 2.074 488 K HA -0.150 4.372 4.320 0.337 0.000 0.209 488 K C 1.572 178.184 176.600 0.019 0.000 1.048 488 K CA 1.858 58.154 56.287 0.015 0.000 0.926 488 K CB -0.464 32.042 32.500 0.010 0.000 0.713 488 K HN 0.790 nan 8.250 nan 0.000 0.444 489 D N -0.846 119.562 120.400 0.014 0.000 2.378 489 D HA -0.062 4.780 4.640 0.337 0.000 0.227 489 D C 1.170 177.478 176.300 0.013 0.000 1.012 489 D CA 1.095 55.103 54.000 0.014 0.000 0.905 489 D CB 0.151 40.957 40.800 0.011 0.000 0.895 489 D HN 0.399 nan 8.370 nan 0.000 0.532 490 G N 0.193 109.003 108.800 0.016 0.000 2.175 490 G HA2 -0.257 3.905 3.960 0.337 0.000 0.244 490 G HA3 -0.257 3.905 3.960 0.337 0.000 0.244 490 G C 0.412 175.313 174.900 0.001 0.000 0.982 490 G CA 0.315 45.421 45.100 0.009 0.000 0.641 490 G HN 0.431 nan 8.290 nan 0.000 0.527 491 T N 1.205 115.765 114.554 0.009 0.000 2.884 491 T HA 0.444 4.996 4.350 0.337 0.000 0.298 491 T C 0.778 175.493 174.700 0.025 0.000 0.998 491 T CA -0.108 61.999 62.100 0.012 0.000 1.124 491 T CB 2.110 70.988 68.868 0.016 0.000 0.931 491 T HN 0.443 nan 8.240 nan 0.000 0.531 492 V N 5.458 125.386 119.914 0.023 0.000 2.421 492 V HA 0.065 4.387 4.120 0.337 0.000 0.271 492 V C 1.360 177.498 176.094 0.073 0.000 1.031 492 V CA 0.224 62.548 62.300 0.040 0.000 1.032 492 V CB 0.315 32.109 31.823 -0.049 0.000 1.009 492 V HN 0.830 nan 8.190 nan 0.000 0.477 493 K N 2.917 123.366 120.400 0.082 0.000 2.044 493 K HA 0.076 4.598 4.320 0.337 0.000 0.204 493 K C 0.696 177.396 176.600 0.166 0.000 1.049 493 K CA 1.211 57.553 56.287 0.092 0.000 0.945 493 K CB 0.163 32.691 32.500 0.048 0.000 0.724 493 K HN 0.804 nan 8.250 nan 0.000 0.440 494 S N -1.450 114.387 115.700 0.228 0.000 2.611 494 S HA 0.453 5.125 4.470 0.337 0.000 0.268 494 S C -1.867 173.003 174.600 0.449 0.000 1.156 494 S CA -1.204 57.230 58.200 0.391 0.000 0.817 494 S CB 0.781 64.241 63.200 0.434 0.000 1.122 494 S HN 0.198 nan 8.310 nan 0.000 0.466 495 W N 0.923 122.335 121.300 0.186 0.000 2.736 495 W HA 0.634 5.496 4.660 0.335 0.000 0.355 495 W C 0.142 176.135 176.519 -0.877 0.000 1.102 495 W CA -0.628 56.651 57.345 -0.111 0.000 1.164 495 W CB 1.198 30.590 29.460 -0.112 0.000 1.422 495 W HN 0.944 nan 8.180 nan 0.000 0.572 496 Q N 0.941 120.173 119.800 -0.948 0.000 2.364 496 Q HA 0.067 4.609 4.340 0.337 0.000 0.267 496 Q C 1.338 176.961 176.000 -0.627 0.000 0.999 496 Q CA 0.899 55.886 55.803 -1.359 0.000 0.886 496 Q CB 1.395 29.750 28.738 -0.639 0.000 1.243 496 Q HN 0.730 nan 8.270 nan 0.000 0.415 497 T N 2.146 116.344 114.554 -0.593 0.000 2.516 497 T HA -0.183 4.369 4.350 0.337 0.000 0.261 497 T C 0.772 175.354 174.700 -0.197 0.000 1.130 497 T CA 1.079 63.011 62.100 -0.281 0.000 1.193 497 T CB -0.232 68.530 68.868 -0.177 0.000 0.864 497 T HN 0.485 nan 8.240 nan 0.000 0.410 498 I N 2.112 122.582 120.570 -0.167 0.000 2.428 498 I HA 0.317 4.689 4.170 0.337 0.000 0.296 498 I C 0.306 176.340 176.117 -0.139 0.000 0.985 498 I CA -0.648 60.573 61.300 -0.131 0.000 1.260 498 I CB 1.307 39.250 38.000 -0.096 0.000 1.389 498 I HN 0.427 nan 8.210 nan 0.000 0.484 499 Q N 5.178 124.904 119.800 -0.123 0.000 2.311 499 Q HA 0.101 4.643 4.340 0.337 0.000 0.272 499 Q C -0.779 175.115 176.000 -0.177 0.000 1.012 499 Q CA -0.381 55.356 55.803 -0.109 0.000 0.891 499 Q CB 0.680 29.382 28.738 -0.060 0.000 1.201 499 Q HN 0.438 nan 8.270 nan 0.000 0.391 500 Q N 1.460 121.028 119.800 -0.386 0.000 2.199 500 Q HA 0.503 5.045 4.340 0.337 0.000 0.232 500 Q C -0.687 175.021 176.000 -0.486 0.000 0.969 500 Q CA -0.250 55.208 55.803 -0.575 0.000 0.925 500 Q CB 1.971 29.978 28.738 -1.218 0.000 1.198 500 Q HN 0.841 nan 8.270 nan 0.000 0.494 501 S N -1.065 114.514 115.700 -0.202 0.000 2.588 501 S HA 0.638 5.310 4.470 0.337 0.000 0.269 501 S C -1.899 172.899 174.600 0.331 0.000 1.157 501 S CA -0.912 57.347 58.200 0.098 0.000 0.824 501 S CB 1.405 64.669 63.200 0.108 0.000 1.126 501 S HN 0.557 nan 8.310 nan 0.000 0.464 502 W N 2.088 123.511 121.300 0.204 0.000 2.728 502 W HA 0.478 5.341 4.660 0.338 0.000 0.324 502 W C -1.532 175.051 176.519 0.108 0.000 1.012 502 W CA -1.273 56.192 57.345 0.201 0.000 1.279 502 W CB 0.874 30.445 29.460 0.186 0.000 1.289 502 W HN 0.903 nan 8.180 nan 0.000 0.418 503 N N 6.646 125.561 118.700 0.359 0.000 2.816 503 N HA 0.316 5.258 4.740 0.337 0.000 0.236 503 N C -2.242 173.327 175.510 0.100 0.000 1.076 503 N CA -0.863 52.289 53.050 0.171 0.000 0.902 503 N CB 1.777 40.347 38.487 0.140 0.000 1.149 503 N HN 0.099 nan 8.380 nan 0.000 0.506 504 P HA 0.333 nan 4.420 nan 0.000 0.319 504 P C -0.409 176.721 177.300 -0.285 0.000 1.291 504 P CA -0.509 62.558 63.100 -0.055 0.000 0.817 504 P CB 1.206 32.857 31.700 -0.081 0.000 1.349 505 V N 1.852 121.550 119.914 -0.360 0.000 2.529 505 V HA 0.083 4.405 4.120 0.337 0.000 0.292 505 V C -1.931 173.756 176.094 -0.678 0.000 1.028 505 V CA -0.682 61.169 62.300 -0.750 0.000 1.074 505 V CB -0.260 31.293 31.823 -0.449 0.000 0.958 505 V HN 0.534 nan 8.190 nan 0.000 0.481 506 P HA 0.045 nan 4.420 nan 0.000 0.269 506 P C 0.523 177.628 177.300 -0.325 0.000 1.209 506 P CA -0.295 62.523 63.100 -0.470 0.000 0.776 506 P CB 0.634 32.092 31.700 -0.402 0.000 0.876 507 L N 2.553 123.656 121.223 -0.199 0.000 2.156 507 L HA 0.008 4.550 4.340 0.337 0.000 0.208 507 L C 0.458 177.258 176.870 -0.117 0.000 1.095 507 L CA 1.797 56.550 54.840 -0.144 0.000 0.770 507 L CB -0.574 41.427 42.059 -0.098 0.000 0.914 507 L HN 0.219 nan 8.230 nan 0.000 0.439 508 K N 0.096 120.435 120.400 -0.101 0.000 2.143 508 K HA 0.297 4.819 4.320 0.337 0.000 0.272 508 K C -0.068 176.496 176.600 -0.060 0.000 1.001 508 K CA -0.458 55.791 56.287 -0.063 0.000 0.915 508 K CB 0.908 33.387 32.500 -0.035 0.000 1.047 508 K HN -0.081 nan 8.250 nan 0.000 0.458 509 T N 1.703 116.237 114.554 -0.033 0.000 2.902 509 T HA 0.052 4.604 4.350 0.337 0.000 0.301 509 T C 0.390 175.115 174.700 0.040 0.000 1.012 509 T CA 0.404 62.502 62.100 -0.004 0.000 1.151 509 T CB 0.615 69.483 68.868 0.000 0.000 0.946 509 T HN 0.679 nan 8.240 nan 0.000 0.542 510 T N 1.126 115.744 114.554 0.106 0.000 2.618 510 T HA 0.656 5.208 4.350 0.337 0.000 0.255 510 T C -1.334 173.509 174.700 0.238 0.000 0.988 510 T CA -0.093 62.103 62.100 0.160 0.000 1.221 510 T CB 0.778 69.763 68.868 0.195 0.000 1.674 510 T HN 0.732 nan 8.240 nan 0.000 0.448 511 S N -0.184 115.683 115.700 0.279 0.000 2.579 511 S HA 0.660 5.333 4.470 0.337 0.000 0.272 511 S C -1.579 173.074 174.600 0.088 0.000 1.141 511 S CA -0.683 57.640 58.200 0.205 0.000 0.843 511 S CB 1.470 64.726 63.200 0.093 0.000 1.122 511 S HN 0.996 nan 8.310 nan 0.000 0.468 512 H N 0.253 119.177 119.070 -0.242 0.000 2.727 512 H HA 0.629 5.387 4.556 0.337 0.000 0.330 512 H C -1.123 174.086 175.328 -0.199 0.000 0.986 512 H CA -0.167 55.575 56.048 -0.511 0.000 1.251 512 H CB 1.403 30.491 29.762 -1.123 0.000 1.493 512 H HN 0.727 nan 8.280 nan 0.000 0.515 513 T N 3.880 118.298 114.554 -0.227 0.000 2.807 513 T HA 0.501 5.053 4.350 0.337 0.000 0.279 513 T C -0.816 173.843 174.700 -0.068 0.000 0.993 513 T CA -0.726 61.346 62.100 -0.046 0.000 0.970 513 T CB 1.211 70.057 68.868 -0.038 0.000 0.950 513 T HN 0.695 nan 8.240 nan 0.000 0.441 514 S N 1.215 116.963 115.700 0.080 0.000 2.638 514 S HA 0.800 5.472 4.470 0.337 0.000 0.274 514 S C -0.761 173.908 174.600 0.115 0.000 1.157 514 S CA -0.911 57.332 58.200 0.072 0.000 0.826 514 S CB 1.935 65.211 63.200 0.126 0.000 1.139 514 S HN 0.556 nan 8.310 nan 0.000 0.474 515 S N 0.666 116.425 115.700 0.099 0.000 2.549 515 S HA 0.504 5.176 4.470 0.337 0.000 0.297 515 S C -0.321 174.392 174.600 0.189 0.000 1.115 515 S CA -0.768 57.522 58.200 0.151 0.000 1.059 515 S CB 0.519 63.788 63.200 0.114 0.000 1.046 515 S HN 0.705 nan 8.310 nan 0.000 0.506 516 W N 0.000 121.335 121.300 0.059 0.000 2.388 516 W HA 0.000 4.863 4.660 0.338 0.000 0.303 516 W CA 0.000 57.377 57.345 0.054 0.000 1.226 516 W CB 0.000 29.487 29.460 0.045 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535