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 1b9z_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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 2 V N 1.876 121.736 119.914 -0.089 0.000 2.617 2 V HA 0.117 4.241 4.120 0.005 0.000 0.304 2 V C 0.934 177.033 176.094 0.009 0.000 1.040 2 V CA 1.919 64.197 62.300 -0.037 0.000 1.149 2 V CB -0.257 31.403 31.823 -0.272 0.000 0.914 2 V HN 1.103 nan 8.190 nan 0.000 0.487 3 N N 3.567 122.300 118.700 0.055 0.000 2.818 3 N HA -0.197 4.546 4.740 0.005 0.000 0.250 3 N C 0.865 176.426 175.510 0.085 0.000 1.108 3 N CA 0.433 53.523 53.050 0.067 0.000 0.745 3 N CB -1.270 37.244 38.487 0.045 0.000 1.104 3 N HN 1.359 nan 8.380 nan 0.000 0.557 4 G N -0.107 108.768 108.800 0.125 0.000 2.162 4 G HA2 -0.395 3.569 3.960 0.005 0.000 0.260 4 G HA3 -0.395 3.569 3.960 0.005 0.000 0.260 4 G C 0.109 175.038 174.900 0.048 0.000 0.976 4 G CA 1.193 46.367 45.100 0.122 0.000 0.655 4 G HN 0.746 nan 8.290 nan 0.000 0.533 5 K N -0.199 120.227 120.400 0.043 0.000 2.210 5 K HA 0.798 5.121 4.320 0.005 0.000 0.236 5 K C 0.848 177.451 176.600 0.005 0.000 1.016 5 K CA -0.433 55.869 56.287 0.024 0.000 0.913 5 K CB 1.441 33.955 32.500 0.023 0.000 1.141 5 K HN 0.419 nan 8.250 nan 0.000 0.462 6 G N 0.124 108.919 108.800 -0.008 0.000 2.702 6 G HA2 0.369 4.332 3.960 0.005 0.000 0.254 6 G HA3 0.369 4.332 3.960 0.005 0.000 0.254 6 G C -0.067 174.814 174.900 -0.031 0.000 1.380 6 G CA -1.187 43.893 45.100 -0.034 0.000 1.042 6 G HN 0.787 nan 8.290 nan 0.000 0.557 7 M N -0.062 119.509 119.600 -0.049 0.000 2.232 7 M HA 0.274 4.757 4.480 0.005 0.000 0.321 7 M C 0.093 176.407 176.300 0.022 0.000 1.101 7 M CA -0.512 54.784 55.300 -0.007 0.000 1.181 7 M CB 0.390 32.937 32.600 -0.088 0.000 1.432 7 M HN 0.354 nan 8.290 nan 0.000 0.457 8 N N 3.261 122.014 118.700 0.088 0.000 2.440 8 N HA 0.103 4.846 4.740 0.005 0.000 0.265 8 N C -1.743 173.821 175.510 0.090 0.000 1.239 8 N CA -1.282 51.827 53.050 0.098 0.000 0.909 8 N CB 0.755 39.337 38.487 0.159 0.000 1.066 8 N HN 0.515 nan 8.380 nan 0.000 0.474 9 P HA -0.056 nan 4.420 nan 0.000 0.228 9 P C -0.121 177.201 177.300 0.036 0.000 1.151 9 P CA 0.968 64.083 63.100 0.025 0.000 0.770 9 P CB 0.481 32.182 31.700 0.002 0.000 0.786 10 D N -1.701 118.733 120.400 0.058 0.000 2.340 10 D HA -0.008 4.635 4.640 0.005 0.000 0.217 10 D C 0.542 176.872 176.300 0.050 0.000 1.081 10 D CA -0.380 53.638 54.000 0.029 0.000 0.842 10 D CB -0.577 40.237 40.800 0.024 0.000 0.934 10 D HN 0.187 nan 8.370 nan 0.000 0.511 11 Y N 2.687 122.993 120.300 0.010 0.000 2.904 11 Y HA -0.085 4.468 4.550 0.005 0.000 0.336 11 Y C 0.138 176.002 175.900 -0.059 0.000 1.263 11 Y CA 0.322 58.444 58.100 0.036 0.000 1.547 11 Y CB 0.295 38.830 38.460 0.124 0.000 1.272 11 Y HN -0.313 nan 8.280 nan 0.000 0.596 12 K N 4.665 124.484 120.400 -0.968 0.000 2.508 12 K HA 0.740 5.063 4.320 0.005 0.000 0.260 12 K C -1.316 174.538 176.600 -1.242 0.000 0.949 12 K CA -0.734 54.978 56.287 -0.958 0.000 0.834 12 K CB 1.968 33.961 32.500 -0.844 0.000 1.365 12 K HN 0.630 nan 8.250 nan 0.000 0.437 13 A N 1.803 124.146 122.820 -0.794 0.000 2.325 13 A HA 0.794 5.117 4.320 0.005 0.000 0.333 13 A C -1.389 176.030 177.584 -0.276 0.000 1.155 13 A CA -0.421 51.390 52.037 -0.376 0.000 0.814 13 A CB 0.485 19.468 19.000 -0.030 0.000 1.206 13 A HN 0.554 nan 8.150 nan 0.000 0.482 14 Y N -0.114 120.385 120.300 0.332 0.000 2.576 14 Y HA 0.620 5.173 4.550 0.005 0.000 0.346 14 Y C -0.274 175.698 175.900 0.121 0.000 1.018 14 Y CA -0.943 57.311 58.100 0.257 0.000 1.050 14 Y CB 1.960 40.484 38.460 0.107 0.000 1.280 14 Y HN 0.584 nan 8.280 nan 0.000 0.474 15 L N 2.836 124.055 121.223 -0.006 0.000 2.333 15 L HA 0.526 4.869 4.340 0.005 0.000 0.280 15 L C -0.875 175.924 176.870 -0.118 0.000 1.004 15 L CA -0.721 53.902 54.840 -0.361 0.000 0.820 15 L CB 1.422 43.025 42.059 -0.760 0.000 1.247 15 L HN 0.667 nan 8.230 nan 0.000 0.416 16 M N 3.027 122.574 119.600 -0.089 0.000 2.211 16 M HA 0.333 4.816 4.480 0.005 0.000 0.356 16 M C 0.405 176.729 176.300 0.040 0.000 1.216 16 M CA -0.184 55.097 55.300 -0.031 0.000 1.134 16 M CB 1.580 34.155 32.600 -0.041 0.000 1.564 16 M HN 0.704 nan 8.290 nan 0.000 0.463 17 A N 5.201 128.048 122.820 0.045 0.000 2.296 17 A HA 0.575 4.898 4.320 0.005 0.000 0.264 17 A C -2.457 175.111 177.584 -0.027 0.000 1.097 17 A CA -1.299 50.774 52.037 0.059 0.000 0.811 17 A CB -0.565 18.471 19.000 0.060 0.000 1.072 17 A HN 0.479 nan 8.150 nan 0.000 0.495 18 P HA 0.068 nan 4.420 nan 0.000 0.269 18 P C 0.599 177.893 177.300 -0.010 0.000 1.211 18 P CA -0.030 63.022 63.100 -0.082 0.000 0.781 18 P CB 0.332 31.931 31.700 -0.168 0.000 0.877 19 L N -0.248 121.002 121.223 0.045 0.000 2.156 19 L HA -0.049 4.295 4.340 0.005 0.000 0.208 19 L C 1.251 178.208 176.870 0.146 0.000 1.095 19 L CA 1.319 56.248 54.840 0.148 0.000 0.770 19 L CB -0.445 41.691 42.059 0.129 0.000 0.914 19 L HN 0.379 nan 8.230 nan 0.000 0.439 20 K N 0.438 120.854 120.400 0.027 0.000 2.107 20 K HA 0.190 4.513 4.320 0.005 0.000 0.251 20 K C -0.024 176.542 176.600 -0.057 0.000 1.012 20 K CA -0.457 55.814 56.287 -0.026 0.000 0.920 20 K CB 0.656 33.121 32.500 -0.058 0.000 1.033 20 K HN -0.071 nan 8.250 nan 0.000 0.478 21 K N 1.615 121.934 120.400 -0.134 0.000 2.382 21 K HA 0.035 4.359 4.320 0.005 0.000 0.275 21 K C 1.240 177.766 176.600 -0.123 0.000 1.009 21 K CA -0.410 55.753 56.287 -0.205 0.000 0.970 21 K CB 0.413 32.654 32.500 -0.432 0.000 0.934 21 K HN 0.397 nan 8.250 nan 0.000 0.479 22 I N 3.571 124.078 120.570 -0.104 0.000 2.194 22 I HA -0.188 3.985 4.170 0.005 0.000 0.246 22 I C -0.857 174.946 176.117 -0.523 0.000 1.093 22 I CA 1.349 62.371 61.300 -0.464 0.000 1.355 22 I CB -1.944 35.441 38.000 -1.025 0.000 1.046 22 I HN 0.528 nan 8.210 nan 0.000 0.413 23 P HA -0.127 nan 4.420 nan 0.000 0.231 23 P C 1.002 178.201 177.300 -0.168 0.000 1.158 23 P CA 1.177 64.081 63.100 -0.326 0.000 0.763 23 P CB -0.109 31.490 31.700 -0.169 0.000 0.805 24 E N -1.685 118.429 120.200 -0.143 0.000 2.481 24 E HA 0.072 4.425 4.350 0.005 0.000 0.198 24 E C 1.118 177.672 176.600 -0.077 0.000 1.027 24 E CA 0.026 56.371 56.400 -0.092 0.000 0.900 24 E CB 0.287 29.936 29.700 -0.086 0.000 0.993 24 E HN 0.121 nan 8.360 nan 0.000 0.482 25 V N -0.510 119.346 119.914 -0.097 0.000 2.840 25 V HA 0.088 4.211 4.120 0.005 0.000 0.234 25 V C 0.983 177.065 176.094 -0.019 0.000 1.159 25 V CA 1.056 63.329 62.300 -0.045 0.000 1.194 25 V CB 1.398 33.179 31.823 -0.069 0.000 0.971 25 V HN 0.150 nan 8.190 nan 0.000 0.494 26 T N -0.283 114.232 114.554 -0.066 0.000 2.584 26 T HA 0.348 4.701 4.350 0.005 0.000 0.273 26 T C -1.670 172.966 174.700 -0.107 0.000 0.978 26 T CA -0.370 61.715 62.100 -0.025 0.000 1.159 26 T CB 1.175 70.096 68.868 0.088 0.000 1.556 26 T HN 0.509 nan 8.240 nan 0.000 0.472 27 N N -0.496 118.171 118.700 -0.054 0.000 2.457 27 N HA 0.221 4.964 4.740 0.005 0.000 0.290 27 N C 0.187 175.692 175.510 -0.009 0.000 1.232 27 N CA -0.785 52.214 53.050 -0.084 0.000 0.852 27 N CB 1.061 39.567 38.487 0.032 0.000 1.313 27 N HN 0.778 nan 8.380 nan 0.000 0.522 28 W N 0.192 121.545 121.300 0.089 0.000 2.421 28 W HA -0.049 4.614 4.660 0.005 0.000 0.270 28 W C 2.292 178.911 176.519 0.166 0.000 1.233 28 W CA 0.463 57.883 57.345 0.125 0.000 1.226 28 W CB 0.072 29.570 29.460 0.064 0.000 1.121 28 W HN 0.731 nan 8.180 nan 0.000 0.579 29 E N 0.170 120.562 120.200 0.319 0.000 2.046 29 E HA -0.222 4.131 4.350 0.005 0.000 0.190 29 E C 2.256 178.963 176.600 0.178 0.000 0.982 29 E CA 1.847 58.372 56.400 0.209 0.000 0.800 29 E CB -0.335 29.451 29.700 0.144 0.000 0.756 29 E HN 0.148 nan 8.360 nan 0.000 0.449 30 T N -0.950 113.706 114.554 0.170 0.000 3.023 30 T HA -0.121 4.233 4.350 0.005 0.000 0.266 30 T C 1.586 176.417 174.700 0.219 0.000 1.093 30 T CA 0.723 62.914 62.100 0.151 0.000 1.129 30 T CB -0.449 68.494 68.868 0.124 0.000 0.899 30 T HN 0.275 nan 8.240 nan 0.000 0.491 31 F N 2.030 122.059 119.950 0.131 0.000 2.146 31 F HA 0.099 4.629 4.527 0.005 0.000 0.298 31 F C 2.148 178.032 175.800 0.141 0.000 1.096 31 F CA 1.615 59.708 58.000 0.153 0.000 1.275 31 F CB -0.356 38.711 39.000 0.111 0.000 1.008 31 F HN 0.257 nan 8.300 nan 0.000 0.480 32 E N 0.077 120.309 120.200 0.053 0.000 2.110 32 E HA -0.228 4.125 4.350 0.005 0.000 0.193 32 E C 1.844 178.394 176.600 -0.084 0.000 0.988 32 E CA 1.546 57.888 56.400 -0.096 0.000 0.804 32 E CB -0.408 29.315 29.700 0.039 0.000 0.745 32 E HN 0.620 nan 8.360 nan 0.000 0.458 33 N N 0.533 119.233 118.700 -0.000 0.000 2.270 33 N HA -0.127 4.617 4.740 0.005 0.000 0.181 33 N C 1.257 176.789 175.510 0.036 0.000 1.016 33 N CA 0.750 53.811 53.050 0.019 0.000 0.870 33 N CB 0.121 38.627 38.487 0.031 0.000 0.979 33 N HN 0.062 nan 8.380 nan 0.000 0.431 34 D N 0.947 121.361 120.400 0.022 0.000 2.144 34 D HA -0.078 4.566 4.640 0.005 0.000 0.199 34 D C 1.921 178.200 176.300 -0.035 0.000 0.984 34 D CA 0.708 54.742 54.000 0.057 0.000 0.834 34 D CB -0.155 40.686 40.800 0.069 0.000 0.955 34 D HN 0.263 nan 8.370 nan 0.000 0.465 35 L N 0.139 121.234 121.223 -0.213 0.000 2.141 35 L HA -0.053 4.290 4.340 0.005 0.000 0.209 35 L C 2.495 179.315 176.870 -0.084 0.000 1.094 35 L CA 0.782 55.487 54.840 -0.224 0.000 0.763 35 L CB -0.165 41.673 42.059 -0.369 0.000 0.908 35 L HN -0.061 nan 8.230 nan 0.000 0.437 36 R N -0.774 119.713 120.500 -0.021 0.000 2.090 36 R HA -0.180 4.164 4.340 0.005 0.000 0.228 36 R C 2.183 178.565 176.300 0.138 0.000 1.110 36 R CA 1.431 57.556 56.100 0.041 0.000 0.973 36 R CB -0.299 30.031 30.300 0.050 0.000 0.869 36 R HN 0.529 nan 8.270 nan 0.000 0.440 37 W N 1.119 122.390 121.300 -0.048 0.000 2.381 37 W HA -0.177 4.487 4.660 0.006 0.000 0.301 37 W C 1.824 178.345 176.519 0.004 0.000 1.205 37 W CA 1.138 58.470 57.345 -0.023 0.000 1.285 37 W CB -0.049 29.390 29.460 -0.036 0.000 1.133 37 W HN 0.127 nan 8.180 nan 0.000 0.521 38 A N 0.922 123.684 122.820 -0.097 0.000 1.902 38 A HA -0.277 4.047 4.320 0.005 0.000 0.217 38 A C 1.973 179.569 177.584 0.020 0.000 1.181 38 A CA 2.109 54.070 52.037 -0.127 0.000 0.623 38 A CB -0.965 17.932 19.000 -0.171 0.000 0.818 38 A HN 0.395 nan 8.150 nan 0.000 0.443 39 K N -0.486 119.916 120.400 0.003 0.000 2.148 39 K HA -0.129 4.194 4.320 0.005 0.000 0.204 39 K C 2.033 178.623 176.600 -0.017 0.000 1.050 39 K CA 1.332 57.632 56.287 0.021 0.000 0.942 39 K CB -0.166 32.338 32.500 0.005 0.000 0.724 39 K HN 0.608 nan 8.250 nan 0.000 0.446 40 Q N -0.025 119.749 119.800 -0.044 0.000 2.364 40 Q HA -0.082 4.261 4.340 0.005 0.000 0.207 40 Q C 0.427 176.338 176.000 -0.148 0.000 0.970 40 Q CA 1.134 56.905 55.803 -0.053 0.000 0.888 40 Q CB 0.072 28.823 28.738 0.022 0.000 0.951 40 Q HN 0.363 nan 8.270 nan 0.000 0.469 41 N N -1.017 117.534 118.700 -0.248 0.000 2.295 41 N HA 0.150 4.893 4.740 0.005 0.000 0.221 41 N C 0.184 175.558 175.510 -0.227 0.000 1.129 41 N CA 0.426 53.314 53.050 -0.269 0.000 0.836 41 N CB 1.197 39.437 38.487 -0.412 0.000 1.040 41 N HN 0.278 nan 8.380 nan 0.000 0.494 42 G N -0.316 108.385 108.800 -0.164 0.000 2.175 42 G HA2 -0.272 3.691 3.960 0.005 0.000 0.244 42 G HA3 -0.272 3.691 3.960 0.005 0.000 0.244 42 G C -0.138 174.653 174.900 -0.183 0.000 0.982 42 G CA -0.486 44.512 45.100 -0.170 0.000 0.641 42 G HN 0.222 nan 8.290 nan 0.000 0.527 43 F N -0.095 119.850 119.950 -0.008 0.000 2.412 43 F HA 0.583 5.113 4.527 0.005 0.000 0.348 43 F C 1.277 177.095 175.800 0.029 0.000 1.102 43 F CA -0.460 57.535 58.000 -0.008 0.000 1.196 43 F CB 0.862 39.816 39.000 -0.076 0.000 1.144 43 F HN 0.063 nan 8.300 nan 0.000 0.541 44 Y N 2.290 122.664 120.300 0.122 0.000 2.436 44 Y HA 0.544 5.097 4.550 0.006 0.000 0.288 44 Y C 0.555 176.557 175.900 0.169 0.000 1.112 44 Y CA 0.664 58.812 58.100 0.081 0.000 1.220 44 Y CB 0.224 38.668 38.460 -0.026 0.000 1.073 44 Y HN 0.514 nan 8.280 nan 0.000 0.552 45 A N -0.165 122.810 122.820 0.259 0.000 2.599 45 A HA 0.523 4.846 4.320 0.005 0.000 0.290 45 A C -2.045 175.649 177.584 0.183 0.000 1.101 45 A CA -0.612 51.511 52.037 0.142 0.000 0.674 45 A CB 0.413 19.524 19.000 0.185 0.000 1.277 45 A HN 0.184 nan 8.150 nan 0.000 0.419 46 I N 1.278 121.913 120.570 0.108 0.000 2.404 46 I HA 0.630 4.803 4.170 0.005 0.000 0.293 46 I C 0.342 176.510 176.117 0.085 0.000 0.992 46 I CA -0.132 61.235 61.300 0.113 0.000 1.149 46 I CB 1.985 40.098 38.000 0.188 0.000 1.315 46 I HN 0.861 nan 8.210 nan 0.000 0.446 47 T N 4.861 119.429 114.554 0.023 0.000 2.875 47 T HA 0.641 4.995 4.350 0.005 0.000 0.284 47 T C -0.691 173.926 174.700 -0.140 0.000 0.995 47 T CA -0.606 61.457 62.100 -0.062 0.000 1.060 47 T CB 1.602 70.447 68.868 -0.038 0.000 0.967 47 T HN 0.511 nan 8.240 nan 0.000 0.476 48 V N 1.705 121.416 119.914 -0.339 0.000 2.932 48 V HA 0.483 4.606 4.120 0.005 0.000 0.307 48 V C -1.680 173.928 176.094 -0.811 0.000 1.147 48 V CA -0.894 61.055 62.300 -0.584 0.000 0.951 48 V CB 2.323 33.576 31.823 -0.950 0.000 1.031 48 V HN 1.083 nan 8.190 nan 0.000 0.426 49 D N 5.585 125.525 120.400 -0.767 0.000 2.308 49 D HA 0.472 5.115 4.640 0.005 0.000 0.251 49 D C -1.127 174.519 176.300 -1.090 0.000 1.127 49 D CA 0.387 53.800 54.000 -0.978 0.000 0.876 49 D CB 0.834 40.843 40.800 -1.318 0.000 1.176 49 D HN 0.368 nan 8.370 nan 0.000 0.446 50 F N 2.233 121.799 119.950 -0.641 0.000 2.347 50 F HA 0.345 4.875 4.527 0.005 0.000 0.366 50 F C -0.459 175.087 175.800 -0.424 0.000 1.107 50 F CA -1.414 56.368 58.000 -0.363 0.000 1.058 50 F CB 0.391 39.313 39.000 -0.130 0.000 1.236 50 F HN 0.319 nan 8.300 nan 0.000 0.456 51 W N 3.180 124.560 121.300 0.133 0.000 2.190 51 W HA 0.068 4.731 4.660 0.005 0.000 0.330 51 W C 1.001 177.625 176.519 0.176 0.000 1.299 51 W CA -0.473 56.908 57.345 0.060 0.000 1.215 51 W CB 0.495 29.949 29.460 -0.011 0.000 1.147 51 W HN 0.636 nan 8.180 nan 0.000 0.563 52 W N 1.953 123.364 121.300 0.185 0.000 2.418 52 W HA -0.026 4.637 4.660 0.006 0.000 0.292 52 W C 1.924 178.509 176.519 0.110 0.000 1.213 52 W CA 1.700 59.113 57.345 0.113 0.000 1.283 52 W CB -0.916 28.566 29.460 0.037 0.000 1.119 52 W HN 0.475 nan 8.180 nan 0.000 0.542 53 G N -0.317 108.593 108.800 0.183 0.000 2.498 53 G HA2 -0.221 3.742 3.960 0.005 0.000 0.219 53 G HA3 -0.221 3.742 3.960 0.005 0.000 0.219 53 G C 1.129 176.062 174.900 0.054 0.000 1.119 53 G CA 1.233 46.328 45.100 -0.008 0.000 0.766 53 G HN 0.195 nan 8.290 nan 0.000 0.552 54 D N -0.107 120.389 120.400 0.160 0.000 2.323 54 D HA 0.093 4.736 4.640 0.005 0.000 0.218 54 D C 2.514 178.889 176.300 0.125 0.000 0.973 54 D CA 0.232 54.313 54.000 0.134 0.000 0.890 54 D CB -0.066 40.838 40.800 0.173 0.000 1.011 54 D HN 0.261 nan 8.370 nan 0.000 0.499 55 M N -0.010 119.700 119.600 0.183 0.000 2.562 55 M HA 0.012 4.495 4.480 0.005 0.000 0.257 55 M C 0.581 176.975 176.300 0.156 0.000 1.099 55 M CA 0.916 56.273 55.300 0.096 0.000 1.099 55 M CB 0.414 33.119 32.600 0.175 0.000 1.427 55 M HN -0.135 nan 8.290 nan 0.000 0.489 56 E N 0.222 120.561 120.200 0.231 0.000 4.071 56 E HA 0.040 4.393 4.350 0.005 0.000 0.230 56 E C 0.617 177.341 176.600 0.206 0.000 1.138 56 E CA -0.046 56.484 56.400 0.216 0.000 1.388 56 E CB 0.480 30.474 29.700 0.489 0.000 1.220 56 E HN 0.139 nan 8.360 nan 0.000 0.404 57 K N 0.396 120.866 120.400 0.117 0.000 2.025 57 K HA -0.071 4.252 4.320 0.005 0.000 0.207 57 K C 1.240 177.950 176.600 0.184 0.000 1.049 57 K CA 1.328 57.684 56.287 0.115 0.000 0.933 57 K CB 0.185 32.713 32.500 0.047 0.000 0.714 57 K HN 0.184 nan 8.250 nan 0.000 0.438 58 N N -0.136 118.596 118.700 0.053 0.000 2.270 58 N HA -0.021 4.722 4.740 0.005 0.000 0.181 58 N C 0.738 176.132 175.510 -0.192 0.000 1.016 58 N CA 1.245 54.279 53.050 -0.026 0.000 0.870 58 N CB 0.429 38.875 38.487 -0.068 0.000 0.979 58 N HN 0.345 nan 8.380 nan 0.000 0.431 59 G N -0.596 107.918 108.800 -0.477 0.000 2.451 59 G HA2 0.107 4.070 3.960 0.005 0.000 0.292 59 G HA3 0.107 4.070 3.960 0.005 0.000 0.292 59 G C -1.982 172.151 174.900 -1.278 0.000 1.427 59 G CA -0.709 43.770 45.100 -1.035 0.000 0.792 59 G HN -0.052 nan 8.290 nan 0.000 0.498 60 D N 0.322 119.795 120.400 -1.546 0.000 2.458 60 D HA 0.351 4.994 4.640 0.005 0.000 0.243 60 D C 0.973 176.873 176.300 -0.667 0.000 1.146 60 D CA 0.859 54.169 54.000 -1.151 0.000 0.877 60 D CB 0.643 40.953 40.800 -0.817 0.000 1.176 60 D HN 0.410 nan 8.370 nan 0.000 0.461 61 Q N 1.163 120.554 119.800 -0.682 0.000 2.362 61 Q HA -0.264 4.079 4.340 0.005 0.000 0.220 61 Q C -0.519 175.020 176.000 -0.768 0.000 0.713 61 Q CA 0.984 56.336 55.803 -0.751 0.000 1.345 61 Q CB -1.780 26.813 28.738 -0.242 0.000 1.570 61 Q HN 0.747 nan 8.270 nan 0.000 0.701 62 Q N 0.294 119.684 119.800 -0.683 0.000 2.673 62 Q HA 0.371 4.714 4.340 0.005 0.000 0.224 62 Q C -0.604 175.196 176.000 -0.333 0.000 1.226 62 Q CA -0.214 55.362 55.803 -0.380 0.000 1.019 62 Q CB 0.153 28.716 28.738 -0.291 0.000 1.312 62 Q HN 0.049 nan 8.270 nan 0.000 0.566 63 F N 0.677 120.611 119.950 -0.026 0.000 2.375 63 F HA 0.260 4.790 4.527 0.005 0.000 0.333 63 F C 0.581 176.261 175.800 -0.200 0.000 1.104 63 F CA -0.953 56.965 58.000 -0.137 0.000 1.149 63 F CB 0.894 39.847 39.000 -0.078 0.000 1.190 63 F HN 0.201 nan 8.300 nan 0.000 0.533 64 D N 2.163 122.454 120.400 -0.181 0.000 2.358 64 D HA 0.255 4.898 4.640 0.005 0.000 0.253 64 D C -0.721 175.422 176.300 -0.262 0.000 1.288 64 D CA -0.354 53.568 54.000 -0.131 0.000 0.950 64 D CB 0.099 40.886 40.800 -0.021 0.000 1.197 64 D HN 0.264 nan 8.370 nan 0.000 0.550 65 F N 1.323 121.346 119.950 0.122 0.000 2.639 65 F HA 0.093 4.623 4.527 0.005 0.000 0.300 65 F C 2.403 178.196 175.800 -0.012 0.000 1.109 65 F CA -0.126 57.896 58.000 0.037 0.000 1.335 65 F CB 0.090 39.074 39.000 -0.027 0.000 1.014 65 F HN 0.292 nan 8.300 nan 0.000 0.537 66 S N -0.408 115.384 115.700 0.154 0.000 2.368 66 S HA -0.317 4.157 4.470 0.005 0.000 0.225 66 S C 2.048 176.703 174.600 0.091 0.000 1.030 66 S CA 1.243 59.508 58.200 0.107 0.000 0.999 66 S CB -1.048 62.218 63.200 0.109 0.000 0.844 66 S HN 0.514 nan 8.310 nan 0.000 0.459 67 Y N 2.599 122.934 120.300 0.058 0.000 2.242 67 Y HA 0.168 4.721 4.550 0.005 0.000 0.291 67 Y C 2.595 178.511 175.900 0.026 0.000 1.137 67 Y CA 0.745 58.910 58.100 0.109 0.000 1.181 67 Y CB -0.905 37.651 38.460 0.161 0.000 0.989 67 Y HN 0.341 nan 8.280 nan 0.000 0.527 68 A N 0.057 122.731 122.820 -0.243 0.000 1.969 68 A HA -0.199 4.124 4.320 0.005 0.000 0.218 68 A C 2.065 179.372 177.584 -0.461 0.000 1.169 68 A CA 1.775 53.367 52.037 -0.741 0.000 0.635 68 A CB -0.575 17.844 19.000 -0.968 0.000 0.810 68 A HN 0.665 nan 8.150 nan 0.000 0.445 69 Q N -1.361 118.251 119.800 -0.314 0.000 2.123 69 Q HA -0.111 4.232 4.340 0.005 0.000 0.199 69 Q C 2.300 178.012 176.000 -0.479 0.000 0.966 69 Q CA 1.287 56.860 55.803 -0.382 0.000 0.845 69 Q CB -0.105 28.575 28.738 -0.096 0.000 0.907 69 Q HN 0.476 nan 8.270 nan 0.000 0.439 70 R N 0.430 120.708 120.500 -0.369 0.000 2.115 70 R HA -0.096 4.247 4.340 0.005 0.000 0.226 70 R C 1.651 177.542 176.300 -0.681 0.000 1.100 70 R CA 1.083 56.883 56.100 -0.500 0.000 0.980 70 R CB -0.568 29.488 30.300 -0.407 0.000 0.875 70 R HN 0.251 nan 8.270 nan 0.000 0.445 71 F N 0.382 119.944 119.950 -0.647 0.000 2.113 71 F HA 0.015 4.545 4.527 0.005 0.000 0.297 71 F C 1.957 177.599 175.800 -0.263 0.000 1.103 71 F CA 1.515 59.283 58.000 -0.387 0.000 1.248 71 F CB -0.564 38.330 39.000 -0.178 0.000 0.999 71 F HN 0.102 nan 8.300 nan 0.000 0.475 72 A N -0.299 122.450 122.820 -0.117 0.000 1.933 72 A HA -0.259 4.064 4.320 0.005 0.000 0.218 72 A C 2.070 179.421 177.584 -0.388 0.000 1.175 72 A CA 1.823 53.692 52.037 -0.280 0.000 0.628 72 A CB -0.923 17.666 19.000 -0.685 0.000 0.814 72 A HN 0.519 nan 8.150 nan 0.000 0.444 73 Q N 0.060 119.554 119.800 -0.510 0.000 2.050 73 Q HA -0.092 4.252 4.340 0.005 0.000 0.202 73 Q C 2.252 178.142 176.000 -0.182 0.000 0.980 73 Q CA 2.184 57.844 55.803 -0.239 0.000 0.840 73 Q CB -0.466 28.130 28.738 -0.237 0.000 0.898 73 Q HN 0.538 nan 8.270 nan 0.000 0.424 74 S N -1.038 114.504 115.700 -0.264 0.000 2.423 74 S HA -0.075 4.398 4.470 0.005 0.000 0.231 74 S C 1.805 176.377 174.600 -0.047 0.000 1.014 74 S CA 0.946 59.080 58.200 -0.110 0.000 0.965 74 S CB -0.155 63.075 63.200 0.050 0.000 0.785 74 S HN 0.234 nan 8.310 nan 0.000 0.495 75 V N 1.742 121.607 119.914 -0.081 0.000 2.427 75 V HA -0.109 4.015 4.120 0.005 0.000 0.248 75 V C 2.582 178.651 176.094 -0.041 0.000 1.051 75 V CA 1.331 63.593 62.300 -0.062 0.000 1.048 75 V CB -0.400 31.414 31.823 -0.015 0.000 0.666 75 V HN 0.299 nan 8.190 nan 0.000 0.456 76 K N 0.584 120.974 120.400 -0.017 0.000 2.009 76 K HA -0.172 4.151 4.320 0.005 0.000 0.210 76 K C 2.009 178.606 176.600 -0.004 0.000 1.049 76 K CA 1.705 58.002 56.287 0.017 0.000 0.929 76 K CB -0.676 31.866 32.500 0.070 0.000 0.714 76 K HN 0.444 nan 8.250 nan 0.000 0.440 77 N N 0.693 119.383 118.700 -0.016 0.000 2.149 77 N HA -0.147 4.596 4.740 0.005 0.000 0.188 77 N C 1.507 177.004 175.510 -0.022 0.000 1.019 77 N CA 1.360 54.400 53.050 -0.016 0.000 0.857 77 N CB -0.272 38.206 38.487 -0.017 0.000 0.997 77 N HN 0.214 nan 8.380 nan 0.000 0.426 78 A N -0.140 122.653 122.820 -0.044 0.000 2.208 78 A HA 0.375 4.699 4.320 0.005 0.000 0.209 78 A C 1.449 179.003 177.584 -0.050 0.000 1.161 78 A CA 0.819 52.820 52.037 -0.060 0.000 0.782 78 A CB -0.420 18.505 19.000 -0.124 0.000 0.816 78 A HN 0.333 nan 8.150 nan 0.000 0.477 79 G N -1.597 107.178 108.800 -0.040 0.000 2.160 79 G HA2 -0.222 3.742 3.960 0.005 0.000 0.244 79 G HA3 -0.222 3.742 3.960 0.005 0.000 0.244 79 G C 0.104 174.967 174.900 -0.062 0.000 1.022 79 G CA 0.682 45.761 45.100 -0.037 0.000 0.741 79 G HN 0.327 nan 8.290 nan 0.000 0.508 80 M N -1.187 118.366 119.600 -0.079 0.000 2.849 80 M HA 0.570 5.054 4.480 0.005 0.000 0.299 80 M C 0.151 176.381 176.300 -0.117 0.000 1.223 80 M CA -0.640 54.590 55.300 -0.117 0.000 0.856 80 M CB 1.549 34.085 32.600 -0.107 0.000 1.680 80 M HN -0.038 nan 8.290 nan 0.000 0.506 81 K N 1.602 121.895 120.400 -0.178 0.000 2.221 81 K HA 0.743 5.066 4.320 0.005 0.000 0.243 81 K C -0.664 175.916 176.600 -0.032 0.000 0.968 81 K CA -0.498 55.711 56.287 -0.130 0.000 0.846 81 K CB 2.106 34.459 32.500 -0.246 0.000 1.141 81 K HN 0.776 nan 8.250 nan 0.000 0.434 82 M N -0.652 118.960 119.600 0.020 0.000 2.658 82 M HA 0.620 5.103 4.480 0.005 0.000 0.295 82 M C -0.963 175.324 176.300 -0.020 0.000 1.248 82 M CA -0.911 54.429 55.300 0.068 0.000 0.843 82 M CB 1.835 34.552 32.600 0.195 0.000 1.749 82 M HN 0.379 nan 8.290 nan 0.000 0.464 83 I N 2.814 123.344 120.570 -0.066 0.000 2.493 83 I HA 0.395 4.568 4.170 0.005 0.000 0.279 83 I C -2.408 173.604 176.117 -0.174 0.000 1.045 83 I CA -1.824 59.376 61.300 -0.167 0.000 1.106 83 I CB 2.010 39.857 38.000 -0.256 0.000 1.216 83 I HN 0.470 nan 8.210 nan 0.000 0.459 84 P HA 0.273 nan 4.420 nan 0.000 0.274 84 P C -0.653 176.484 177.300 -0.271 0.000 1.231 84 P CA 0.001 62.956 63.100 -0.242 0.000 0.790 84 P CB 1.432 33.153 31.700 0.035 0.000 0.951 85 I N 2.986 123.340 120.570 -0.360 0.000 2.382 85 I HA 0.313 4.486 4.170 0.005 0.000 0.286 85 I C 0.541 176.435 176.117 -0.370 0.000 1.002 85 I CA -0.829 60.297 61.300 -0.290 0.000 1.135 85 I CB 1.327 39.140 38.000 -0.311 0.000 1.288 85 I HN 0.134 nan 8.210 nan 0.000 0.448 86 I N 5.651 126.008 120.570 -0.355 0.000 2.243 86 I HA 0.067 4.241 4.170 0.005 0.000 0.297 86 I C 0.275 176.238 176.117 -0.256 0.000 1.161 86 I CA 0.260 61.341 61.300 -0.365 0.000 1.298 86 I CB 0.118 37.857 38.000 -0.435 0.000 1.475 86 I HN 0.522 nan 8.210 nan 0.000 0.561 87 S N 3.453 118.976 115.700 -0.294 0.000 2.494 87 S HA 0.059 4.533 4.470 0.005 0.000 0.312 87 S C 1.259 175.812 174.600 -0.078 0.000 1.121 87 S CA -0.522 57.516 58.200 -0.269 0.000 1.068 87 S CB -0.069 62.670 63.200 -0.767 0.000 1.141 87 S HN 0.711 nan 8.310 nan 0.000 0.527 88 T N -0.154 114.395 114.554 -0.008 0.000 3.278 88 T HA 0.080 4.433 4.350 0.005 0.000 0.251 88 T C 0.485 175.402 174.700 0.362 0.000 1.039 88 T CA -0.352 61.799 62.100 0.084 0.000 0.935 88 T CB -0.501 68.104 68.868 -0.438 0.000 1.034 88 T HN 0.762 nan 8.240 nan 0.000 0.575 89 H N -0.864 118.398 119.070 0.322 0.000 2.737 89 H HA 0.533 5.093 4.556 0.006 0.000 0.358 89 H C -0.675 174.862 175.328 0.349 0.000 1.187 89 H CA -1.126 55.113 56.048 0.319 0.000 1.221 89 H CB 1.218 31.131 29.762 0.252 0.000 1.799 89 H HN 0.183 nan 8.280 nan 0.000 0.568 90 Q N 0.503 120.479 119.800 0.292 0.000 2.327 90 Q HA 0.269 4.612 4.340 0.005 0.000 0.254 90 Q C -0.962 175.022 176.000 -0.027 0.000 0.952 90 Q CA -0.500 55.353 55.803 0.085 0.000 0.884 90 Q CB 0.793 29.585 28.738 0.091 0.000 1.224 90 Q HN 0.581 nan 8.270 nan 0.000 0.422 91 c N 3.923 122.247 118.600 -0.459 0.000 2.273 91 c HA 0.880 5.453 4.570 0.005 0.000 0.328 91 c C 0.001 173.894 174.090 -0.327 0.000 1.275 91 c CA 0.971 56.910 56.329 -0.650 0.000 1.704 91 c CB -0.806 40.788 42.510 -1.527 0.000 2.326 91 c HN 0.966 nan 8.230 nan 0.000 0.517 92 G N 3.804 112.511 108.800 -0.155 0.000 2.931 92 G HA2 0.476 4.439 3.960 0.005 0.000 0.675 92 G HA3 0.476 4.439 3.960 0.005 0.000 0.675 92 G C 0.391 175.263 174.900 -0.047 0.000 1.339 92 G CA 0.238 45.274 45.100 -0.106 0.000 0.866 92 G HN 2.274 nan 8.290 nan 0.000 0.616 93 G N 0.854 109.637 108.800 -0.030 0.000 2.254 93 G HA2 -0.211 3.752 3.960 0.005 0.000 0.225 93 G HA3 -0.211 3.752 3.960 0.005 0.000 0.225 93 G C 0.339 175.243 174.900 0.006 0.000 1.003 93 G CA 0.725 45.818 45.100 -0.012 0.000 0.622 93 G HN 1.306 nan 8.290 nan 0.000 0.507 94 N N -0.840 117.871 118.700 0.018 0.000 2.502 94 N HA 0.547 5.290 4.740 0.005 0.000 0.280 94 N C -0.095 175.438 175.510 0.038 0.000 1.223 94 N CA -0.206 52.868 53.050 0.040 0.000 0.966 94 N CB 2.473 40.991 38.487 0.053 0.000 1.203 94 N HN 0.330 nan 8.380 nan 0.000 0.565 95 V N 1.146 121.090 119.914 0.050 0.000 2.458 95 V HA 0.279 4.402 4.120 0.005 0.000 0.287 95 V C 1.072 177.180 176.094 0.023 0.000 1.009 95 V CA 1.623 63.938 62.300 0.024 0.000 1.091 95 V CB -0.732 31.096 31.823 0.009 0.000 0.960 95 V HN 0.917 nan 8.190 nan 0.000 0.476 96 G N 4.606 113.413 108.800 0.012 0.000 2.194 96 G HA2 -0.197 3.766 3.960 0.005 0.000 0.236 96 G HA3 -0.197 3.766 3.960 0.005 0.000 0.236 96 G C -0.133 174.778 174.900 0.020 0.000 0.987 96 G CA 0.121 45.231 45.100 0.015 0.000 0.635 96 G HN 0.776 nan 8.290 nan 0.000 0.520 97 D N 0.987 121.397 120.400 0.017 0.000 2.389 97 D HA 0.504 5.147 4.640 0.005 0.000 0.247 97 D C -0.088 176.202 176.300 -0.016 0.000 1.128 97 D CA 0.461 54.464 54.000 0.005 0.000 0.884 97 D CB 1.481 42.277 40.800 -0.007 0.000 1.194 97 D HN 0.233 nan 8.370 nan 0.000 0.441 98 D N 1.363 121.748 120.400 -0.026 0.000 2.586 98 D HA 0.252 4.895 4.640 0.005 0.000 0.254 98 D C -1.297 174.966 176.300 -0.062 0.000 1.248 98 D CA -0.474 53.504 54.000 -0.035 0.000 0.843 98 D CB -0.281 40.511 40.800 -0.013 0.000 1.332 98 D HN 0.466 nan 8.370 nan 0.000 0.523 99 c N 0.453 118.990 118.600 -0.105 0.000 3.216 99 c HA 0.692 5.265 4.570 0.005 0.000 0.346 99 c C -1.343 172.623 174.090 -0.206 0.000 1.384 99 c CA -1.066 55.161 56.329 -0.171 0.000 1.208 99 c CB 1.500 43.861 42.510 -0.247 0.000 1.483 99 c HN 0.486 nan 8.230 nan 0.000 0.453 100 N N 0.212 118.760 118.700 -0.253 0.000 2.827 100 N HA 0.454 5.197 4.740 0.005 0.000 0.240 100 N C -1.710 173.637 175.510 -0.272 0.000 1.352 100 N CA -0.034 52.878 53.050 -0.230 0.000 0.760 100 N CB 1.574 39.972 38.487 -0.147 0.000 1.426 100 N HN 0.736 nan 8.380 nan 0.000 0.561 101 V N 3.666 123.341 119.914 -0.398 0.000 2.327 101 V HA 0.425 4.549 4.120 0.005 0.000 0.272 101 V C -1.999 173.937 176.094 -0.264 0.000 1.019 101 V CA -1.283 60.792 62.300 -0.375 0.000 0.814 101 V CB 0.902 32.344 31.823 -0.635 0.000 1.040 101 V HN 0.455 nan 8.190 nan 0.000 0.440 102 P HA 0.245 nan 4.420 nan 0.000 0.271 102 P C 0.218 177.480 177.300 -0.062 0.000 1.233 102 P CA -0.124 62.939 63.100 -0.063 0.000 0.789 102 P CB 1.265 32.946 31.700 -0.033 0.000 0.951 103 I N -2.243 118.310 120.570 -0.029 0.000 2.945 103 I HA 0.351 4.524 4.170 0.005 0.000 0.292 103 I C -2.322 173.523 176.117 -0.452 0.000 1.093 103 I CA -2.846 58.328 61.300 -0.210 0.000 1.336 103 I CB -0.795 37.098 38.000 -0.177 0.000 1.435 103 I HN 0.077 nan 8.210 nan 0.000 0.593 104 P HA -0.022 nan 4.420 nan 0.000 0.260 104 P C 0.690 177.438 177.300 -0.919 0.000 1.185 104 P CA 0.222 62.781 63.100 -0.902 0.000 0.763 104 P CB 0.672 31.562 31.700 -1.351 0.000 0.776 105 S N 3.962 119.417 115.700 -0.409 0.000 2.402 105 S HA -0.200 4.273 4.470 0.005 0.000 0.233 105 S C 1.625 176.165 174.600 -0.100 0.000 1.030 105 S CA 0.904 59.036 58.200 -0.112 0.000 1.003 105 S CB -1.209 62.006 63.200 0.025 0.000 0.813 105 S HN 0.704 nan 8.310 nan 0.000 0.477 106 W N 0.999 122.229 121.300 -0.117 0.000 2.519 106 W HA 0.179 4.842 4.660 0.005 0.000 0.266 106 W C 1.787 178.203 176.519 -0.172 0.000 1.253 106 W CA 0.367 57.647 57.345 -0.109 0.000 1.274 106 W CB -0.955 28.432 29.460 -0.122 0.000 1.114 106 W HN 0.266 nan 8.180 nan 0.000 0.596 107 V N 1.662 121.002 119.914 -0.957 0.000 2.490 107 V HA -0.258 3.866 4.120 0.005 0.000 0.250 107 V C 1.890 177.702 176.094 -0.470 0.000 1.061 107 V CA 2.028 63.823 62.300 -0.842 0.000 1.064 107 V CB -0.666 30.331 31.823 -1.377 0.000 0.670 107 V HN 0.269 nan 8.190 nan 0.000 0.461 108 W N -0.174 121.042 121.300 -0.139 0.000 2.525 108 W HA -0.024 4.639 4.660 0.005 0.000 0.259 108 W C 1.912 178.439 176.519 0.014 0.000 1.253 108 W CA 0.456 57.778 57.345 -0.039 0.000 1.262 108 W CB -0.386 29.041 29.460 -0.055 0.000 1.122 108 W HN 0.285 nan 8.180 nan 0.000 0.607 109 N N -0.003 118.810 118.700 0.189 0.000 2.336 109 N HA -0.043 4.700 4.740 0.005 0.000 0.189 109 N C 1.316 176.899 175.510 0.123 0.000 1.113 109 N CA 0.561 53.704 53.050 0.155 0.000 0.858 109 N CB -0.203 38.370 38.487 0.145 0.000 0.970 109 N HN 0.395 nan 8.380 nan 0.000 0.471 110 Q N -0.119 119.749 119.800 0.113 0.000 2.472 110 Q HA 0.069 4.412 4.340 0.005 0.000 0.208 110 Q C -0.187 175.848 176.000 0.059 0.000 0.958 110 Q CA 0.830 56.687 55.803 0.090 0.000 0.932 110 Q CB 0.445 29.239 28.738 0.094 0.000 1.007 110 Q HN 0.107 nan 8.270 nan 0.000 0.508 111 K N -0.926 119.512 120.400 0.063 0.000 2.477 111 K HA 0.316 4.640 4.320 0.005 0.000 0.255 111 K C 0.006 176.636 176.600 0.050 0.000 0.952 111 K CA -0.379 55.926 56.287 0.030 0.000 0.826 111 K CB 2.051 34.539 32.500 -0.019 0.000 1.331 111 K HN -0.263 nan 8.250 nan 0.000 0.437 112 S N 0.075 115.792 115.700 0.027 0.000 2.502 112 S HA -0.027 4.446 4.470 0.005 0.000 0.215 112 S C 0.412 175.034 174.600 0.036 0.000 1.009 112 S CA 0.115 58.340 58.200 0.042 0.000 0.908 112 S CB 0.068 63.289 63.200 0.035 0.000 0.801 112 S HN 0.719 nan 8.310 nan 0.000 0.505 113 D N 2.074 122.467 120.400 -0.011 0.000 2.453 113 D HA 0.190 4.833 4.640 0.005 0.000 0.282 113 D C -0.213 176.040 176.300 -0.079 0.000 1.222 113 D CA -0.419 53.558 54.000 -0.038 0.000 1.079 113 D CB 0.019 40.764 40.800 -0.092 0.000 1.128 113 D HN 0.079 nan 8.370 nan 0.000 0.568 114 D N -2.314 117.981 120.400 -0.175 0.000 2.670 114 D HA 0.067 4.710 4.640 0.005 0.000 0.255 114 D C 0.798 176.765 176.300 -0.556 0.000 1.286 114 D CA -0.296 53.441 54.000 -0.440 0.000 0.830 114 D CB -0.295 40.304 40.800 -0.335 0.000 1.065 114 D HN 0.223 nan 8.370 nan 0.000 0.486 115 S N -0.552 114.814 115.700 -0.556 0.000 2.481 115 S HA -0.072 4.401 4.470 0.005 0.000 0.231 115 S C 1.474 175.815 174.600 -0.432 0.000 0.996 115 S CA 0.165 57.897 58.200 -0.781 0.000 0.942 115 S CB -0.159 62.166 63.200 -1.457 0.000 0.768 115 S HN 0.186 nan 8.310 nan 0.000 0.520 116 L N 0.432 121.481 121.223 -0.289 0.000 2.416 116 L HA 0.382 4.726 4.340 0.005 0.000 0.216 116 L C 0.666 177.603 176.870 0.112 0.000 1.098 116 L CA 0.197 55.025 54.840 -0.020 0.000 0.840 116 L CB -0.722 41.476 42.059 0.233 0.000 0.981 116 L HN 0.615 nan 8.230 nan 0.000 0.462 117 Y N -3.877 116.426 120.300 0.006 0.000 2.730 117 Y HA 0.706 5.259 4.550 0.006 0.000 0.325 117 Y C -0.377 175.419 175.900 -0.172 0.000 1.132 117 Y CA -2.252 55.821 58.100 -0.045 0.000 1.206 117 Y CB 0.204 38.628 38.460 -0.060 0.000 1.390 117 Y HN -0.224 nan 8.280 nan 0.000 0.555 118 F N 0.080 120.229 119.950 0.330 0.000 2.541 118 F HA 0.683 5.213 4.527 0.005 0.000 0.331 118 F C -0.186 175.783 175.800 0.282 0.000 1.057 118 F CA -1.049 57.096 58.000 0.242 0.000 0.975 118 F CB 2.080 41.205 39.000 0.209 0.000 1.246 118 F HN 0.398 nan 8.300 nan 0.000 0.484 119 K N 0.631 121.300 120.400 0.450 0.000 2.535 119 K HA 0.477 4.800 4.320 0.005 0.000 0.251 119 K C -0.819 175.994 176.600 0.356 0.000 0.942 119 K CA -0.536 55.959 56.287 0.348 0.000 0.798 119 K CB 1.711 34.402 32.500 0.319 0.000 1.267 119 K HN 0.786 nan 8.250 nan 0.000 0.434 120 S N 1.939 117.778 115.700 0.232 0.000 2.681 120 S HA 0.172 4.646 4.470 0.005 0.000 0.270 120 S C 0.885 175.421 174.600 -0.108 0.000 1.209 120 S CA -0.284 58.013 58.200 0.162 0.000 0.988 120 S CB 1.097 64.339 63.200 0.070 0.000 1.006 120 S HN 0.737 nan 8.310 nan 0.000 0.558 121 E N 0.439 120.422 120.200 -0.362 0.000 2.147 121 E HA -0.166 4.187 4.350 0.005 0.000 0.199 121 E C 1.342 177.692 176.600 -0.417 0.000 1.005 121 E CA 1.765 57.689 56.400 -0.794 0.000 0.810 121 E CB -0.524 28.936 29.700 -0.400 0.000 0.736 121 E HN 0.894 nan 8.360 nan 0.000 0.460 122 T N -3.399 111.042 114.554 -0.187 0.000 3.223 122 T HA 0.437 4.790 4.350 0.005 0.000 0.259 122 T C 1.183 175.855 174.700 -0.045 0.000 1.015 122 T CA 0.146 62.186 62.100 -0.099 0.000 0.908 122 T CB 0.789 69.622 68.868 -0.059 0.000 1.054 122 T HN 0.288 nan 8.240 nan 0.000 0.567 123 G N 1.124 109.910 108.800 -0.023 0.000 2.176 123 G HA2 -0.258 3.706 3.960 0.005 0.000 0.253 123 G HA3 -0.258 3.706 3.960 0.005 0.000 0.253 123 G C 0.192 175.122 174.900 0.049 0.000 0.979 123 G CA -0.000 45.118 45.100 0.031 0.000 0.641 123 G HN 0.705 nan 8.290 nan 0.000 0.530 124 T N 1.608 116.187 114.554 0.042 0.000 2.817 124 T HA 0.441 4.795 4.350 0.005 0.000 0.295 124 T C 0.658 175.408 174.700 0.083 0.000 0.958 124 T CA 0.014 62.140 62.100 0.043 0.000 1.157 124 T CB 2.087 70.972 68.868 0.030 0.000 0.898 124 T HN 0.392 nan 8.240 nan 0.000 0.536 125 V N 5.160 125.107 119.914 0.056 0.000 2.546 125 V HA 0.327 4.450 4.120 0.005 0.000 0.284 125 V C 0.520 176.645 176.094 0.052 0.000 1.050 125 V CA -0.719 61.627 62.300 0.077 0.000 0.981 125 V CB 1.297 33.084 31.823 -0.061 0.000 0.990 125 V HN 0.821 nan 8.190 nan 0.000 0.474 126 N N 3.645 122.438 118.700 0.156 0.000 2.258 126 N HA 0.440 5.183 4.740 0.005 0.000 0.299 126 N C -0.719 174.912 175.510 0.202 0.000 1.047 126 N CA -0.604 52.532 53.050 0.144 0.000 0.814 126 N CB 2.119 40.703 38.487 0.161 0.000 1.413 126 N HN 0.632 nan 8.380 nan 0.000 0.478 127 K N 2.338 122.780 120.400 0.069 0.000 3.012 127 K HA 0.195 4.518 4.320 0.005 0.000 0.207 127 K C 0.120 176.876 176.600 0.259 0.000 1.130 127 K CA -0.104 56.198 56.287 0.024 0.000 1.021 127 K CB 0.921 33.081 32.500 -0.568 0.000 0.736 127 K HN 0.553 nan 8.250 nan 0.000 0.448 128 E N 0.422 120.793 120.200 0.285 0.000 2.216 128 E HA -0.030 4.323 4.350 0.005 0.000 0.192 128 E C 0.497 177.321 176.600 0.373 0.000 0.988 128 E CA 0.762 57.321 56.400 0.265 0.000 0.834 128 E CB 0.569 30.372 29.700 0.172 0.000 0.772 128 E HN 0.064 nan 8.360 nan 0.000 0.479 129 T N -0.718 114.127 114.554 0.484 0.000 2.769 129 T HA 0.326 4.679 4.350 0.005 0.000 0.306 129 T C -1.819 173.208 174.700 0.545 0.000 1.400 129 T CA -0.833 61.558 62.100 0.485 0.000 1.007 129 T CB 0.993 70.107 68.868 0.410 0.000 1.392 129 T HN -0.172 nan 8.240 nan 0.000 0.500 130 L N 3.732 125.189 121.223 0.389 0.000 2.380 130 L HA 0.414 4.758 4.340 0.005 0.000 0.273 130 L C 0.783 177.690 176.870 0.063 0.000 1.138 130 L CA -0.130 54.841 54.840 0.218 0.000 0.832 130 L CB 0.506 42.657 42.059 0.154 0.000 1.124 130 L HN 0.614 nan 8.230 nan 0.000 0.454 131 N N 6.239 124.817 118.700 -0.204 0.000 2.434 131 N HA 0.032 4.775 4.740 0.005 0.000 0.268 131 N C -1.758 173.607 175.510 -0.242 0.000 1.256 131 N CA -1.061 51.676 53.050 -0.521 0.000 0.914 131 N CB 1.107 39.213 38.487 -0.635 0.000 1.088 131 N HN 0.369 nan 8.380 nan 0.000 0.478 132 P HA -0.112 nan 4.420 nan 0.000 0.231 132 P C 1.323 178.551 177.300 -0.121 0.000 1.158 132 P CA 0.241 63.143 63.100 -0.330 0.000 0.763 132 P CB 0.482 31.778 31.700 -0.674 0.000 0.805 133 L N 0.077 121.267 121.223 -0.055 0.000 2.240 133 L HA 0.148 4.491 4.340 0.005 0.000 0.211 133 L C 1.678 178.649 176.870 0.168 0.000 1.106 133 L CA 0.783 55.667 54.840 0.073 0.000 0.793 133 L CB -1.275 40.873 42.059 0.149 0.000 0.927 133 L HN -0.148 nan 8.230 nan 0.000 0.446 134 A N -1.089 121.772 122.820 0.068 0.000 3.118 134 A HA 0.237 4.561 4.320 0.005 0.000 0.256 134 A C 1.612 179.193 177.584 -0.006 0.000 1.667 134 A CA 0.498 52.549 52.037 0.023 0.000 1.338 134 A CB -0.924 18.025 19.000 -0.086 0.000 1.127 134 A HN 0.451 nan 8.150 nan 0.000 0.634 135 S N 0.358 116.075 115.700 0.028 0.000 2.507 135 S HA -0.156 4.318 4.470 0.005 0.000 0.235 135 S C 1.274 175.858 174.600 -0.027 0.000 0.988 135 S CA 0.992 59.186 58.200 -0.010 0.000 0.944 135 S CB -0.211 62.999 63.200 0.017 0.000 0.762 135 S HN 0.770 nan 8.310 nan 0.000 0.526 136 D N 1.614 122.013 120.400 -0.000 0.000 2.183 136 D HA -0.030 4.613 4.640 0.005 0.000 0.205 136 D C 1.891 178.183 176.300 -0.013 0.000 0.962 136 D CA 0.612 54.613 54.000 0.001 0.000 0.849 136 D CB -0.654 40.160 40.800 0.024 0.000 0.978 136 D HN 0.403 nan 8.370 nan 0.000 0.488 137 V N 1.150 121.051 119.914 -0.022 0.000 2.453 137 V HA -0.117 4.007 4.120 0.005 0.000 0.247 137 V C 2.725 178.793 176.094 -0.044 0.000 1.048 137 V CA 0.816 63.112 62.300 -0.007 0.000 1.049 137 V CB -0.306 31.509 31.823 -0.013 0.000 0.672 137 V HN 0.163 nan 8.190 nan 0.000 0.457 138 I N 0.144 120.627 120.570 -0.145 0.000 2.252 138 I HA -0.252 3.921 4.170 0.005 0.000 0.245 138 I C 2.735 178.658 176.117 -0.323 0.000 1.102 138 I CA 1.862 62.932 61.300 -0.382 0.000 1.385 138 I CB -0.429 37.305 38.000 -0.444 0.000 1.064 138 I HN 0.284 nan 8.210 nan 0.000 0.414 139 R N 1.690 122.085 120.500 -0.176 0.000 2.081 139 R HA -0.222 4.121 4.340 0.005 0.000 0.235 139 R C 2.303 178.564 176.300 -0.065 0.000 1.131 139 R CA 1.708 57.736 56.100 -0.120 0.000 0.960 139 R CB -0.195 30.064 30.300 -0.068 0.000 0.856 139 R HN 0.231 nan 8.270 nan 0.000 0.436 140 K N 0.170 120.558 120.400 -0.019 0.000 1.973 140 K HA -0.151 4.173 4.320 0.005 0.000 0.210 140 K C 1.827 178.478 176.600 0.084 0.000 1.045 140 K CA 1.682 57.991 56.287 0.037 0.000 0.937 140 K CB -0.027 32.510 32.500 0.061 0.000 0.721 140 K HN 0.138 nan 8.250 nan 0.000 0.438 141 E N 0.081 120.364 120.200 0.139 0.000 2.077 141 E HA -0.186 4.168 4.350 0.005 0.000 0.193 141 E C 2.162 178.849 176.600 0.146 0.000 0.989 141 E CA 1.278 57.836 56.400 0.262 0.000 0.800 141 E CB -0.460 29.502 29.700 0.437 0.000 0.746 141 E HN 0.425 nan 8.360 nan 0.000 0.452 142 Y N 0.829 120.940 120.300 -0.315 0.000 2.263 142 Y HA 0.010 4.564 4.550 0.005 0.000 0.292 142 Y C 2.554 178.019 175.900 -0.725 0.000 1.130 142 Y CA 0.729 58.409 58.100 -0.700 0.000 1.179 142 Y CB -1.166 36.796 38.460 -0.830 0.000 0.998 142 Y HN 0.084 nan 8.280 nan 0.000 0.532 143 G N -0.090 108.581 108.800 -0.215 0.000 2.476 143 G HA2 -0.271 3.692 3.960 0.005 0.000 0.218 143 G HA3 -0.271 3.692 3.960 0.005 0.000 0.218 143 G C 1.555 176.428 174.900 -0.044 0.000 1.164 143 G CA 1.182 46.196 45.100 -0.143 0.000 0.768 143 G HN 0.423 nan 8.290 nan 0.000 0.560 144 E N -0.346 119.889 120.200 0.058 0.000 2.072 144 E HA -0.067 4.286 4.350 0.005 0.000 0.191 144 E C 2.401 179.115 176.600 0.190 0.000 0.985 144 E CA 0.707 57.218 56.400 0.184 0.000 0.801 144 E CB -0.195 29.709 29.700 0.340 0.000 0.750 144 E HN 0.317 nan 8.360 nan 0.000 0.452 145 L N 0.328 121.657 121.223 0.176 0.000 2.046 145 L HA -0.179 4.164 4.340 0.005 0.000 0.208 145 L C 1.949 178.942 176.870 0.205 0.000 1.077 145 L CA 1.639 56.583 54.840 0.174 0.000 0.747 145 L CB -0.378 41.679 42.059 -0.003 0.000 0.896 145 L HN 0.128 nan 8.230 nan 0.000 0.432 146 Y N -0.379 119.926 120.300 0.008 0.000 2.314 146 Y HA -0.111 4.443 4.550 0.005 0.000 0.293 146 Y C 2.838 178.752 175.900 0.024 0.000 1.129 146 Y CA 1.231 59.345 58.100 0.024 0.000 1.201 146 Y CB -1.798 36.535 38.460 -0.212 0.000 0.999 146 Y HN 0.440 nan 8.280 nan 0.000 0.541 147 T N -2.709 111.910 114.554 0.108 0.000 2.896 147 T HA 0.065 4.418 4.350 0.005 0.000 0.263 147 T C 2.151 176.854 174.700 0.004 0.000 1.050 147 T CA 0.839 62.962 62.100 0.038 0.000 1.140 147 T CB -0.541 68.333 68.868 0.010 0.000 0.877 147 T HN 0.163 nan 8.240 nan 0.000 0.457 148 A N 0.509 123.280 122.820 -0.081 0.000 1.969 148 A HA 0.165 4.489 4.320 0.005 0.000 0.218 148 A C 1.984 179.311 177.584 -0.427 0.000 1.169 148 A CA 1.070 52.949 52.037 -0.264 0.000 0.635 148 A CB -1.047 17.489 19.000 -0.772 0.000 0.810 148 A HN 0.540 nan 8.150 nan 0.000 0.445 149 F N 0.828 120.530 119.950 -0.414 0.000 2.163 149 F HA 0.036 4.567 4.527 0.005 0.000 0.297 149 F C 2.482 178.150 175.800 -0.218 0.000 1.094 149 F CA 1.098 58.762 58.000 -0.560 0.000 1.290 149 F CB -0.329 38.622 39.000 -0.082 0.000 1.017 149 F HN 0.232 nan 8.300 nan 0.000 0.483 150 A N 0.240 123.193 122.820 0.222 0.000 1.933 150 A HA -0.036 4.287 4.320 0.005 0.000 0.218 150 A C 2.326 179.917 177.584 0.011 0.000 1.175 150 A CA 1.590 53.841 52.037 0.356 0.000 0.628 150 A CB -1.449 17.840 19.000 0.480 0.000 0.814 150 A HN 0.467 nan 8.150 nan 0.000 0.444 151 A N -0.557 122.198 122.820 -0.109 0.000 2.014 151 A HA 0.317 4.640 4.320 0.005 0.000 0.218 151 A C 2.326 179.792 177.584 -0.197 0.000 1.163 151 A CA 1.621 53.573 52.037 -0.142 0.000 0.652 151 A CB -0.608 18.326 19.000 -0.109 0.000 0.808 151 A HN 0.940 nan 8.150 nan 0.000 0.449 152 A N -1.561 121.044 122.820 -0.358 0.000 2.021 152 A HA 0.204 4.527 4.320 0.005 0.000 0.216 152 A C 1.756 179.154 177.584 -0.310 0.000 1.163 152 A CA 1.094 52.905 52.037 -0.376 0.000 0.676 152 A CB -0.143 18.429 19.000 -0.714 0.000 0.818 152 A HN 0.368 nan 8.150 nan 0.000 0.453 153 M N -0.815 118.563 119.600 -0.370 0.000 2.356 153 M HA 0.182 4.666 4.480 0.005 0.000 0.262 153 M C 1.389 177.744 176.300 0.092 0.000 1.097 153 M CA 0.280 55.470 55.300 -0.183 0.000 0.991 153 M CB -0.308 31.950 32.600 -0.570 0.000 1.450 153 M HN 0.462 nan 8.290 nan 0.000 0.495 154 K N 1.617 122.007 120.400 -0.018 0.000 2.103 154 K HA -0.139 4.184 4.320 0.005 0.000 0.207 154 K C -0.934 175.587 176.600 -0.131 0.000 1.048 154 K CA 1.435 57.652 56.287 -0.117 0.000 0.930 154 K CB -0.597 31.783 32.500 -0.200 0.000 0.716 154 K HN 0.120 nan 8.250 nan 0.000 0.444 155 P HA -0.160 nan 4.420 nan 0.000 0.217 155 P C 0.062 177.029 177.300 -0.554 0.000 1.148 155 P CA 1.272 64.103 63.100 -0.448 0.000 0.828 155 P CB 0.004 31.310 31.700 -0.657 0.000 0.783 156 Y N -0.512 119.784 120.300 -0.007 0.000 2.583 156 Y HA 0.130 4.683 4.550 0.005 0.000 0.294 156 Y C 1.839 177.786 175.900 0.079 0.000 1.170 156 Y CA -0.358 57.748 58.100 0.011 0.000 1.265 156 Y CB -0.848 37.596 38.460 -0.027 0.000 1.119 156 Y HN 0.053 nan 8.280 nan 0.000 0.522 157 K N -0.133 120.391 120.400 0.206 0.000 2.280 157 K HA -0.169 4.154 4.320 0.005 0.000 0.202 157 K C 1.027 177.739 176.600 0.186 0.000 1.047 157 K CA 1.850 58.323 56.287 0.311 0.000 0.942 157 K CB -0.189 32.430 32.500 0.199 0.000 0.739 157 K HN 0.304 nan 8.250 nan 0.000 0.457 158 D N 0.772 121.237 120.400 0.108 0.000 2.347 158 D HA -0.087 4.557 4.640 0.005 0.000 0.215 158 D C 1.602 177.946 176.300 0.074 0.000 0.976 158 D CA 0.385 54.430 54.000 0.076 0.000 0.884 158 D CB 0.167 40.991 40.800 0.040 0.000 0.915 158 D HN 0.179 nan 8.370 nan 0.000 0.526 159 V N 0.584 120.556 119.914 0.097 0.000 3.660 159 V HA 0.164 4.287 4.120 0.005 0.000 0.276 159 V C 0.948 177.072 176.094 0.049 0.000 1.317 159 V CA -0.093 62.250 62.300 0.072 0.000 1.097 159 V CB 0.102 31.995 31.823 0.117 0.000 0.863 159 V HN 0.107 nan 8.190 nan 0.000 0.438 160 I N 0.793 121.391 120.570 0.047 0.000 2.301 160 I HA 0.252 4.425 4.170 0.005 0.000 0.292 160 I C 1.270 177.378 176.117 -0.015 0.000 1.046 160 I CA 0.115 61.399 61.300 -0.027 0.000 1.282 160 I CB 1.392 39.313 38.000 -0.131 0.000 1.409 160 I HN 0.160 nan 8.210 nan 0.000 0.484 161 A N 6.721 129.530 122.820 -0.017 0.000 2.044 161 A HA 0.211 4.534 4.320 0.005 0.000 0.213 161 A C 0.836 178.392 177.584 -0.047 0.000 1.169 161 A CA 0.851 52.910 52.037 0.037 0.000 0.724 161 A CB 0.287 19.386 19.000 0.165 0.000 0.840 161 A HN 0.678 nan 8.150 nan 0.000 0.463 162 K N -1.320 118.980 120.400 -0.168 0.000 2.578 162 K HA 0.621 4.945 4.320 0.005 0.000 0.287 162 K C -1.850 174.526 176.600 -0.373 0.000 1.010 162 K CA -0.577 55.545 56.287 -0.275 0.000 0.889 162 K CB 1.777 34.040 32.500 -0.394 0.000 1.514 162 K HN 0.108 nan 8.250 nan 0.000 0.424 163 I N 1.990 122.304 120.570 -0.427 0.000 2.499 163 I HA 0.325 4.498 4.170 0.005 0.000 0.288 163 I C -1.297 174.588 176.117 -0.387 0.000 1.048 163 I CA -0.814 60.207 61.300 -0.465 0.000 1.062 163 I CB 1.242 38.861 38.000 -0.634 0.000 1.238 163 I HN 0.461 nan 8.210 nan 0.000 0.426 164 Y N 5.364 125.482 120.300 -0.303 0.000 2.387 164 Y HA 0.509 5.062 4.550 0.005 0.000 0.336 164 Y C -0.152 175.604 175.900 -0.240 0.000 1.067 164 Y CA -0.639 57.326 58.100 -0.225 0.000 1.114 164 Y CB 1.564 39.910 38.460 -0.190 0.000 1.208 164 Y HN 0.300 nan 8.280 nan 0.000 0.458 165 L N 1.567 122.825 121.223 0.057 0.000 2.344 165 L HA 0.467 4.810 4.340 0.005 0.000 0.272 165 L C 0.032 176.916 176.870 0.024 0.000 1.035 165 L CA -0.604 54.223 54.840 -0.022 0.000 0.807 165 L CB 1.816 43.875 42.059 -0.001 0.000 1.237 165 L HN 0.567 nan 8.230 nan 0.000 0.442 166 S N 0.087 115.814 115.700 0.046 0.000 2.429 166 S HA 0.570 5.043 4.470 0.005 0.000 0.302 166 S C 0.768 175.480 174.600 0.187 0.000 1.115 166 S CA -0.199 58.067 58.200 0.110 0.000 1.095 166 S CB 0.894 64.231 63.200 0.229 0.000 0.987 166 S HN 0.794 nan 8.310 nan 0.000 0.474 167 G N 2.653 111.555 108.800 0.169 0.000 3.088 167 G HA2 0.563 4.526 3.960 0.005 0.000 0.217 167 G HA3 0.563 4.526 3.960 0.005 0.000 0.217 167 G C 0.637 175.670 174.900 0.221 0.000 1.159 167 G CA 0.158 45.410 45.100 0.254 0.000 0.760 167 G HN 1.237 nan 8.290 nan 0.000 0.550 168 G N -0.664 108.225 108.800 0.149 0.000 2.367 168 G HA2 0.372 4.335 3.960 0.005 0.000 0.272 168 G HA3 0.372 4.335 3.960 0.005 0.000 0.272 168 G C -3.295 171.617 174.900 0.018 0.000 1.271 168 G CA -0.780 44.376 45.100 0.093 0.000 0.893 168 G HN -0.038 nan 8.290 nan 0.000 0.485 169 P HA 0.363 nan 4.420 nan 0.000 0.265 169 P C 0.702 177.881 177.300 -0.201 0.000 1.187 169 P CA 1.827 64.884 63.100 -0.073 0.000 0.766 169 P CB 1.021 32.642 31.700 -0.131 0.000 0.820 170 A N 3.269 125.938 122.820 -0.251 0.000 2.790 170 A HA -0.111 4.212 4.320 0.005 0.000 0.277 170 A C 1.484 178.750 177.584 -0.531 0.000 1.435 170 A CA 1.504 53.369 52.037 -0.287 0.000 0.877 170 A CB -2.442 16.519 19.000 -0.065 0.000 1.007 170 A HN 1.129 nan 8.150 nan 0.000 0.613 171 G N -2.240 105.962 108.800 -0.996 0.000 2.143 171 G HA2 -0.195 3.769 3.960 0.005 0.000 0.248 171 G HA3 -0.195 3.769 3.960 0.005 0.000 0.248 171 G C -0.260 174.534 174.900 -0.177 0.000 0.991 171 G CA 0.959 45.749 45.100 -0.518 0.000 0.689 171 G HN 1.239 nan 8.290 nan 0.000 0.522 172 E N -1.031 119.103 120.200 -0.111 0.000 2.207 172 E HA 0.579 4.932 4.350 0.005 0.000 0.270 172 E C -0.139 176.506 176.600 0.075 0.000 0.927 172 E CA -1.213 55.201 56.400 0.024 0.000 0.799 172 E CB 1.968 31.706 29.700 0.064 0.000 1.172 172 E HN 0.196 nan 8.360 nan 0.000 0.404 173 L N 4.443 125.768 121.223 0.171 0.000 2.433 173 L HA 0.214 4.557 4.340 0.005 0.000 0.284 173 L C -0.372 176.552 176.870 0.090 0.000 1.120 173 L CA 0.821 55.753 54.840 0.154 0.000 0.879 173 L CB -0.813 41.404 42.059 0.263 0.000 1.232 173 L HN 0.613 nan 8.230 nan 0.000 0.454 174 R N 2.286 122.710 120.500 -0.126 0.000 2.832 174 R HA 0.346 4.689 4.340 0.005 0.000 0.283 174 R C -1.622 174.419 176.300 -0.431 0.000 0.998 174 R CA -1.044 54.873 56.100 -0.306 0.000 0.843 174 R CB 0.269 30.464 30.300 -0.175 0.000 1.332 174 R HN 0.177 nan 8.270 nan 0.000 0.490 175 Y N 0.401 120.500 120.300 -0.334 0.000 2.376 175 Y HA 0.413 4.966 4.550 0.005 0.000 0.325 175 Y C -1.679 173.953 175.900 -0.447 0.000 1.199 175 Y CA -2.384 55.465 58.100 -0.419 0.000 1.206 175 Y CB 1.193 39.451 38.460 -0.337 0.000 1.229 175 Y HN 0.407 nan 8.280 nan 0.000 0.480 176 P HA 0.034 nan 4.420 nan 0.000 0.226 176 P C 0.097 177.254 177.300 -0.239 0.000 1.783 176 P CA 0.159 63.035 63.100 -0.374 0.000 0.980 176 P CB -0.214 31.243 31.700 -0.405 0.000 1.967 177 S N -0.332 115.270 115.700 -0.164 0.000 2.496 177 S HA -0.059 4.414 4.470 0.005 0.000 0.224 177 S C 0.636 175.309 174.600 0.121 0.000 0.996 177 S CA -0.054 58.139 58.200 -0.011 0.000 0.927 177 S CB -0.948 62.269 63.200 0.029 0.000 0.774 177 S HN 0.354 nan 8.310 nan 0.000 0.524 178 Y N 2.214 122.562 120.300 0.079 0.000 2.712 178 Y HA 0.741 5.295 4.550 0.005 0.000 0.328 178 Y C -0.165 175.793 175.900 0.097 0.000 0.995 178 Y CA -1.153 57.037 58.100 0.150 0.000 1.283 178 Y CB -0.042 38.627 38.460 0.349 0.000 1.092 178 Y HN 0.135 nan 8.280 nan 0.000 0.519 179 T N -1.786 112.845 114.554 0.128 0.000 2.903 179 T HA 0.303 4.656 4.350 0.005 0.000 0.299 179 T C 0.613 175.349 174.700 0.061 0.000 1.093 179 T CA -0.545 61.593 62.100 0.062 0.000 1.002 179 T CB 1.673 70.539 68.868 -0.005 0.000 1.127 179 T HN 0.396 nan 8.240 nan 0.000 0.488 180 T N 1.841 116.421 114.554 0.043 0.000 2.684 180 T HA -0.148 4.205 4.350 0.005 0.000 0.267 180 T C 2.242 176.952 174.700 0.017 0.000 1.036 180 T CA 2.239 64.356 62.100 0.028 0.000 1.148 180 T CB -0.682 68.196 68.868 0.016 0.000 0.863 180 T HN 0.904 nan 8.240 nan 0.000 0.436 181 S N 1.206 116.911 115.700 0.009 0.000 2.447 181 S HA -0.095 4.379 4.470 0.005 0.000 0.233 181 S C 1.640 176.244 174.600 0.007 0.000 1.006 181 S CA 1.048 59.249 58.200 0.002 0.000 0.957 181 S CB -0.278 62.918 63.200 -0.007 0.000 0.773 181 S HN 0.338 nan 8.310 nan 0.000 0.507 182 D N 1.308 121.717 120.400 0.015 0.000 2.349 182 D HA 0.204 4.847 4.640 0.005 0.000 0.215 182 D C 1.335 177.647 176.300 0.021 0.000 1.016 182 D CA 0.730 54.740 54.000 0.018 0.000 0.870 182 D CB -0.262 40.552 40.800 0.024 0.000 0.917 182 D HN 0.536 nan 8.370 nan 0.000 0.524 183 G N 0.415 109.230 108.800 0.025 0.000 2.160 183 G HA2 -0.261 3.702 3.960 0.005 0.000 0.244 183 G HA3 -0.261 3.702 3.960 0.005 0.000 0.244 183 G C 0.752 175.677 174.900 0.041 0.000 1.022 183 G CA 0.876 45.992 45.100 0.025 0.000 0.741 183 G HN 0.439 nan 8.290 nan 0.000 0.508 184 T N -2.320 112.275 114.554 0.069 0.000 3.252 184 T HA 0.586 4.939 4.350 0.005 0.000 0.286 184 T C 1.239 176.046 174.700 0.179 0.000 1.013 184 T CA 0.744 62.912 62.100 0.113 0.000 0.914 184 T CB 1.029 69.968 68.868 0.119 0.000 1.131 184 T HN 1.350 nan 8.240 nan 0.000 0.529 185 G N 0.883 109.757 108.800 0.124 0.000 2.594 185 G HA2 0.364 4.327 3.960 0.005 0.000 0.243 185 G HA3 0.364 4.327 3.960 0.005 0.000 0.243 185 G C -0.436 174.474 174.900 0.016 0.000 1.229 185 G CA -0.759 44.414 45.100 0.122 0.000 0.843 185 G HN 0.496 nan 8.290 nan 0.000 0.578 186 Y N 2.287 122.393 120.300 -0.324 0.000 2.904 186 Y HA 0.149 4.702 4.550 0.005 0.000 0.336 186 Y C -0.860 174.792 175.900 -0.414 0.000 1.263 186 Y CA -0.737 56.909 58.100 -0.756 0.000 1.547 186 Y CB 0.964 38.787 38.460 -1.062 0.000 1.272 186 Y HN 0.356 nan 8.280 nan 0.000 0.596 187 P HA 0.096 nan 4.420 nan 0.000 0.259 187 P C -0.221 176.894 177.300 -0.307 0.000 1.530 187 P CA -0.083 62.288 63.100 -1.216 0.000 1.022 187 P CB 0.273 31.216 31.700 -1.262 0.000 1.514 188 S N 1.355 116.972 115.700 -0.139 0.000 2.589 188 S HA 0.159 4.632 4.470 0.005 0.000 0.265 188 S C 0.724 175.433 174.600 0.182 0.000 1.342 188 S CA -0.558 57.665 58.200 0.039 0.000 1.005 188 S CB 0.463 63.673 63.200 0.017 0.000 0.909 188 S HN 0.320 nan 8.310 nan 0.000 0.555 189 R N 1.512 122.076 120.500 0.106 0.000 2.694 189 R HA 0.515 4.858 4.340 0.005 0.000 0.268 189 R C 0.603 176.942 176.300 0.066 0.000 1.061 189 R CA -0.159 55.983 56.100 0.070 0.000 1.133 189 R CB -0.257 30.060 30.300 0.027 0.000 1.020 189 R HN 0.533 nan 8.270 nan 0.000 0.475 190 G N 1.304 110.106 108.800 0.003 0.000 2.528 190 G HA2 0.287 4.251 3.960 0.005 0.000 0.289 190 G HA3 0.287 4.251 3.960 0.005 0.000 0.289 190 G C -0.940 173.891 174.900 -0.115 0.000 1.192 190 G CA -0.945 44.152 45.100 -0.005 0.000 0.921 190 G HN 0.523 nan 8.290 nan 0.000 0.512 191 K N -0.248 120.097 120.400 -0.091 0.000 2.207 191 K HA 0.364 4.687 4.320 0.005 0.000 0.255 191 K C -0.882 175.640 176.600 -0.129 0.000 0.941 191 K CA -0.494 55.732 56.287 -0.102 0.000 0.825 191 K CB 1.670 34.160 32.500 -0.016 0.000 1.119 191 K HN 0.316 nan 8.250 nan 0.000 0.430 192 F N 1.590 121.574 119.950 0.056 0.000 2.553 192 F HA -0.006 4.524 4.527 0.005 0.000 0.356 192 F C 1.368 177.309 175.800 0.236 0.000 1.142 192 F CA 0.349 58.386 58.000 0.062 0.000 1.322 192 F CB 0.584 39.572 39.000 -0.019 0.000 1.126 192 F HN 0.264 nan 8.300 nan 0.000 0.599 193 Q N 2.651 122.673 119.800 0.369 0.000 2.354 193 Q HA 0.381 4.725 4.340 0.005 0.000 0.372 193 Q C -0.175 176.019 176.000 0.323 0.000 0.923 193 Q CA -0.085 55.916 55.803 0.330 0.000 1.123 193 Q CB 1.149 29.973 28.738 0.143 0.000 1.298 193 Q HN 0.655 nan 8.270 nan 0.000 0.419 194 A N 0.047 122.973 122.820 0.177 0.000 2.812 194 A HA 0.350 4.673 4.320 0.005 0.000 0.294 194 A C -0.302 177.059 177.584 -0.373 0.000 1.014 194 A CA -0.262 51.761 52.037 -0.023 0.000 1.024 194 A CB -0.019 18.996 19.000 0.024 0.000 1.162 194 A HN 0.270 nan 8.150 nan 0.000 0.511 195 Y N 0.617 121.019 120.300 0.170 0.000 2.607 195 Y HA 0.148 4.701 4.550 0.005 0.000 0.266 195 Y C 1.320 177.293 175.900 0.123 0.000 1.178 195 Y CA 0.150 58.324 58.100 0.123 0.000 1.226 195 Y CB 0.211 38.729 38.460 0.098 0.000 1.144 195 Y HN 0.391 nan 8.280 nan 0.000 0.528 196 T N -2.777 111.891 114.554 0.190 0.000 2.882 196 T HA 0.095 4.449 4.350 0.005 0.000 0.287 196 T C 1.159 175.939 174.700 0.134 0.000 1.014 196 T CA -0.633 61.551 62.100 0.139 0.000 1.049 196 T CB 1.416 70.312 68.868 0.047 0.000 1.001 196 T HN 0.073 nan 8.240 nan 0.000 0.525 197 E N 0.252 120.528 120.200 0.127 0.000 2.153 197 E HA -0.077 4.276 4.350 0.005 0.000 0.194 197 E C 1.422 178.125 176.600 0.171 0.000 0.988 197 E CA 0.883 57.361 56.400 0.131 0.000 0.811 197 E CB -0.395 29.377 29.700 0.120 0.000 0.746 197 E HN 0.778 nan 8.360 nan 0.000 0.466 198 F N 1.274 121.230 119.950 0.010 0.000 2.146 198 F HA -0.071 4.460 4.527 0.006 0.000 0.298 198 F C 2.234 178.081 175.800 0.079 0.000 1.096 198 F CA 1.252 59.267 58.000 0.025 0.000 1.275 198 F CB -0.283 38.704 39.000 -0.021 0.000 1.008 198 F HN -0.015 nan 8.300 nan 0.000 0.480 199 A N 0.131 123.053 122.820 0.170 0.000 1.930 199 A HA -0.186 4.137 4.320 0.005 0.000 0.217 199 A C 2.219 179.865 177.584 0.103 0.000 1.175 199 A CA 1.738 53.888 52.037 0.187 0.000 0.627 199 A CB -0.625 18.521 19.000 0.244 0.000 0.815 199 A HN 0.426 nan 8.150 nan 0.000 0.443 200 K N 0.077 120.506 120.400 0.048 0.000 2.097 200 K HA -0.083 4.240 4.320 0.005 0.000 0.206 200 K C 2.310 178.910 176.600 0.001 0.000 1.049 200 K CA 1.563 57.862 56.287 0.021 0.000 0.933 200 K CB -0.178 32.347 32.500 0.041 0.000 0.717 200 K HN 0.441 nan 8.250 nan 0.000 0.442 201 S N 0.999 116.683 115.700 -0.025 0.000 2.368 201 S HA -0.077 4.396 4.470 0.005 0.000 0.224 201 S C 1.666 176.205 174.600 -0.103 0.000 1.029 201 S CA 1.079 59.241 58.200 -0.063 0.000 0.988 201 S CB -0.033 63.117 63.200 -0.082 0.000 0.838 201 S HN 0.194 nan 8.310 nan 0.000 0.462 202 K N 1.090 121.408 120.400 -0.137 0.000 2.097 202 K HA 0.061 4.385 4.320 0.005 0.000 0.205 202 K C 1.712 178.303 176.600 -0.015 0.000 1.050 202 K CA 0.780 57.046 56.287 -0.035 0.000 0.938 202 K CB -0.782 31.748 32.500 0.052 0.000 0.718 202 K HN 0.401 nan 8.250 nan 0.000 0.442 203 F N 2.570 122.213 119.950 -0.511 0.000 2.102 203 F HA -0.133 4.397 4.527 0.005 0.000 0.298 203 F C 2.536 178.126 175.800 -0.349 0.000 1.105 203 F CA 1.376 58.725 58.000 -1.084 0.000 1.239 203 F CB -0.384 37.913 39.000 -1.173 0.000 0.991 203 F HN -0.063 nan 8.300 nan 0.000 0.474 204 R N -0.086 120.246 120.500 -0.280 0.000 2.091 204 R HA -0.178 4.165 4.340 0.005 0.000 0.238 204 R C 2.096 178.292 176.300 -0.173 0.000 1.136 204 R CA 1.891 57.844 56.100 -0.244 0.000 0.959 204 R CB -0.556 29.680 30.300 -0.106 0.000 0.856 204 R HN 0.350 nan 8.270 nan 0.000 0.437 205 L N -0.781 120.387 121.223 -0.093 0.000 2.141 205 L HA -0.087 4.256 4.340 0.005 0.000 0.209 205 L C 1.948 178.821 176.870 0.004 0.000 1.094 205 L CA 1.494 56.309 54.840 -0.041 0.000 0.763 205 L CB -0.644 41.410 42.059 -0.007 0.000 0.908 205 L HN 0.366 nan 8.230 nan 0.000 0.437 206 W N -0.979 120.222 121.300 -0.164 0.000 2.418 206 W HA -0.117 4.546 4.660 0.005 0.000 0.292 206 W C 2.178 178.591 176.519 -0.176 0.000 1.213 206 W CA 1.179 58.465 57.345 -0.097 0.000 1.283 206 W CB -0.038 29.440 29.460 0.030 0.000 1.119 206 W HN -0.134 nan 8.180 nan 0.000 0.542 207 V N 0.926 120.795 119.914 -0.076 0.000 2.261 207 V HA -0.305 3.819 4.120 0.005 0.000 0.246 207 V C 2.249 178.178 176.094 -0.274 0.000 1.047 207 V CA 1.632 63.798 62.300 -0.223 0.000 1.015 207 V CB -1.100 30.587 31.823 -0.227 0.000 0.642 207 V HN 0.112 nan 8.190 nan 0.000 0.446 208 L N 0.813 121.914 121.223 -0.203 0.000 2.265 208 L HA -0.135 4.209 4.340 0.005 0.000 0.215 208 L C 2.181 178.939 176.870 -0.187 0.000 1.117 208 L CA 1.680 56.422 54.840 -0.163 0.000 0.782 208 L CB -1.567 40.417 42.059 -0.124 0.000 0.914 208 L HN 0.500 nan 8.230 nan 0.000 0.441 209 N N -0.254 118.301 118.700 -0.241 0.000 2.251 209 N HA -0.188 4.555 4.740 0.005 0.000 0.181 209 N C 1.959 177.248 175.510 -0.368 0.000 1.019 209 N CA 0.767 53.669 53.050 -0.246 0.000 0.862 209 N CB 0.239 38.602 38.487 -0.208 0.000 0.992 209 N HN 0.329 nan 8.380 nan 0.000 0.429 210 K N -0.527 119.505 120.400 -0.614 0.000 2.026 210 K HA -0.163 4.160 4.320 0.005 0.000 0.208 210 K C 1.322 177.470 176.600 -0.753 0.000 1.048 210 K CA 1.475 57.264 56.287 -0.830 0.000 0.929 210 K CB -0.059 31.658 32.500 -1.304 0.000 0.713 210 K HN 0.200 nan 8.250 nan 0.000 0.439 211 Y N -1.570 118.562 120.300 -0.280 0.000 2.479 211 Y HA 0.216 4.769 4.550 0.005 0.000 0.283 211 Y C 1.805 177.595 175.900 -0.183 0.000 1.109 211 Y CA 0.528 58.492 58.100 -0.228 0.000 1.239 211 Y CB 0.742 39.031 38.460 -0.285 0.000 1.108 211 Y HN 0.405 nan 8.280 nan 0.000 0.548 212 G N -0.376 108.388 108.800 -0.059 0.000 3.047 212 G HA2 -0.210 3.753 3.960 0.005 0.000 0.203 212 G HA3 -0.210 3.753 3.960 0.005 0.000 0.203 212 G C 0.256 175.119 174.900 -0.062 0.000 1.444 212 G CA 0.058 45.122 45.100 -0.061 0.000 1.020 212 G HN 0.611 nan 8.290 nan 0.000 0.563 213 S N -0.436 115.228 115.700 -0.060 0.000 2.651 213 S HA 0.698 5.172 4.470 0.005 0.000 0.279 213 S C 0.723 175.256 174.600 -0.111 0.000 1.148 213 S CA 0.265 58.419 58.200 -0.077 0.000 0.837 213 S CB 1.998 65.159 63.200 -0.066 0.000 1.138 213 S HN 1.397 nan 8.310 nan 0.000 0.478 214 L N 1.762 122.917 121.223 -0.114 0.000 2.081 214 L HA -0.083 4.260 4.340 0.005 0.000 0.212 214 L C 1.951 178.723 176.870 -0.162 0.000 1.080 214 L CA 2.213 56.967 54.840 -0.143 0.000 0.754 214 L CB -1.362 40.637 42.059 -0.101 0.000 0.893 214 L HN 0.889 nan 8.230 nan 0.000 0.433 215 N N -0.536 118.090 118.700 -0.124 0.000 2.061 215 N HA -0.206 4.537 4.740 0.005 0.000 0.193 215 N C 1.681 177.096 175.510 -0.158 0.000 1.030 215 N CA 1.758 54.739 53.050 -0.116 0.000 0.856 215 N CB -0.041 38.396 38.487 -0.083 0.000 1.023 215 N HN 0.442 nan 8.380 nan 0.000 0.424 216 E N -0.388 119.709 120.200 -0.173 0.000 2.285 216 E HA -0.050 4.304 4.350 0.005 0.000 0.194 216 E C 1.931 178.241 176.600 -0.483 0.000 0.997 216 E CA 0.326 56.591 56.400 -0.224 0.000 0.845 216 E CB 0.067 29.702 29.700 -0.108 0.000 0.782 216 E HN 0.256 nan 8.360 nan 0.000 0.491 217 V N 2.392 121.994 119.914 -0.521 0.000 2.255 217 V HA -0.221 3.902 4.120 0.005 0.000 0.243 217 V C 1.995 177.692 176.094 -0.662 0.000 1.038 217 V CA 1.543 63.311 62.300 -0.886 0.000 1.008 217 V CB -0.542 30.838 31.823 -0.738 0.000 0.645 217 V HN 0.196 nan 8.190 nan 0.000 0.449 218 N N 0.386 118.881 118.700 -0.342 0.000 2.137 218 N HA -0.240 4.504 4.740 0.005 0.000 0.190 218 N C 1.832 177.261 175.510 -0.135 0.000 1.017 218 N CA 1.744 54.702 53.050 -0.154 0.000 0.859 218 N CB -0.337 38.092 38.487 -0.097 0.000 1.002 218 N HN 0.494 nan 8.380 nan 0.000 0.428 219 K N 0.536 120.825 120.400 -0.186 0.000 2.155 219 K HA 0.071 4.394 4.320 0.005 0.000 0.203 219 K C 1.824 178.336 176.600 -0.146 0.000 1.052 219 K CA 1.044 57.249 56.287 -0.136 0.000 0.948 219 K CB 0.012 32.434 32.500 -0.130 0.000 0.728 219 K HN 0.124 nan 8.250 nan 0.000 0.448 220 A N -0.255 122.386 122.820 -0.298 0.000 1.935 220 A HA -0.049 4.275 4.320 0.005 0.000 0.214 220 A C 1.399 179.014 177.584 0.051 0.000 1.178 220 A CA 0.620 52.517 52.037 -0.232 0.000 0.640 220 A CB -0.568 18.037 19.000 -0.657 0.000 0.825 220 A HN 0.434 nan 8.150 nan 0.000 0.447 221 W N -0.660 120.551 121.300 -0.148 0.000 2.770 221 W HA 0.318 4.981 4.660 0.005 0.000 0.256 221 W C 1.533 178.040 176.519 -0.019 0.000 1.291 221 W CA 0.434 57.765 57.345 -0.024 0.000 1.396 221 W CB -0.886 28.588 29.460 0.024 0.000 1.114 221 W HN 0.592 nan 8.180 nan 0.000 0.637 222 G N 1.010 109.901 108.800 0.151 0.000 2.225 222 G HA2 -0.246 3.717 3.960 0.005 0.000 0.264 222 G HA3 -0.246 3.717 3.960 0.005 0.000 0.264 222 G C 0.224 175.169 174.900 0.076 0.000 1.060 222 G CA 0.691 45.837 45.100 0.076 0.000 0.833 222 G HN 0.266 nan 8.290 nan 0.000 0.498 223 T N -1.817 112.795 114.554 0.097 0.000 2.870 223 T HA 0.724 5.077 4.350 0.005 0.000 0.277 223 T C 0.349 175.069 174.700 0.033 0.000 1.000 223 T CA -0.430 61.719 62.100 0.081 0.000 0.982 223 T CB 1.303 70.283 68.868 0.187 0.000 1.249 223 T HN 0.109 nan 8.240 nan 0.000 0.589 224 K N 1.605 122.018 120.400 0.022 0.000 3.123 224 K HA 0.442 4.765 4.320 0.005 0.000 0.209 224 K C -1.104 175.497 176.600 0.002 0.000 1.132 224 K CA -0.361 55.927 56.287 0.002 0.000 0.992 224 K CB -0.357 32.141 32.500 -0.003 0.000 0.773 224 K HN 0.311 nan 8.250 nan 0.000 0.458 225 L N 1.730 122.960 121.223 0.011 0.000 2.499 225 L HA 0.072 4.415 4.340 0.005 0.000 0.273 225 L C 1.618 178.482 176.870 -0.011 0.000 1.195 225 L CA 0.632 55.477 54.840 0.009 0.000 0.882 225 L CB 0.167 42.241 42.059 0.025 0.000 1.133 225 L HN 0.388 nan 8.230 nan 0.000 0.483 226 I N 0.852 121.418 120.570 -0.007 0.000 2.333 226 I HA -0.074 4.100 4.170 0.005 0.000 0.246 226 I C 0.971 177.079 176.117 -0.015 0.000 1.106 226 I CA 0.752 62.045 61.300 -0.012 0.000 1.411 226 I CB 0.440 38.436 38.000 -0.007 0.000 1.082 226 I HN 0.686 nan 8.210 nan 0.000 0.420 227 S N -0.814 114.879 115.700 -0.012 0.000 2.618 227 S HA 0.268 4.742 4.470 0.005 0.000 0.277 227 S C 0.232 174.821 174.600 -0.017 0.000 1.138 227 S CA -0.566 57.625 58.200 -0.015 0.000 0.844 227 S CB 1.744 64.940 63.200 -0.008 0.000 1.127 227 S HN 0.189 nan 8.310 nan 0.000 0.474 228 E N 1.141 121.326 120.200 -0.024 0.000 2.274 228 E HA 0.079 4.432 4.350 0.005 0.000 0.194 228 E C 1.378 177.970 176.600 -0.013 0.000 0.996 228 E CA 0.600 56.981 56.400 -0.031 0.000 0.840 228 E CB -0.068 29.608 29.700 -0.040 0.000 0.772 228 E HN 0.429 nan 8.360 nan 0.000 0.491 229 L N -0.059 121.163 121.223 -0.002 0.000 2.456 229 L HA 0.033 4.376 4.340 0.005 0.000 0.224 229 L C 1.778 178.663 176.870 0.025 0.000 1.148 229 L CA 1.075 55.922 54.840 0.011 0.000 0.825 229 L CB -1.257 40.810 42.059 0.013 0.000 0.937 229 L HN 0.096 nan 8.230 nan 0.000 0.450 230 A N -0.813 122.022 122.820 0.025 0.000 2.238 230 A HA 0.130 4.454 4.320 0.005 0.000 0.208 230 A C 1.129 178.758 177.584 0.074 0.000 1.177 230 A CA -0.093 51.966 52.037 0.037 0.000 0.804 230 A CB -0.392 18.624 19.000 0.025 0.000 0.823 230 A HN 0.262 nan 8.150 nan 0.000 0.482 231 I N 1.479 122.103 120.570 0.089 0.000 2.291 231 I HA 0.307 4.480 4.170 0.005 0.000 0.292 231 I C -0.593 175.638 176.117 0.188 0.000 1.064 231 I CA 0.152 61.559 61.300 0.177 0.000 1.269 231 I CB 0.510 38.551 38.000 0.068 0.000 1.418 231 I HN 0.156 nan 8.210 nan 0.000 0.485 232 L N 7.500 128.875 121.223 0.254 0.000 2.327 232 L HA 0.634 4.977 4.340 0.005 0.000 0.258 232 L C -2.411 174.562 176.870 0.171 0.000 1.024 232 L CA -2.004 52.957 54.840 0.202 0.000 0.825 232 L CB 2.006 44.113 42.059 0.081 0.000 1.386 232 L HN 0.269 nan 8.230 nan 0.000 0.417 233 P HA 0.202 nan 4.420 nan 0.000 0.273 233 P C -2.602 174.466 177.300 -0.386 0.000 1.250 233 P CA -1.148 61.589 63.100 -0.605 0.000 0.793 233 P CB -0.286 30.952 31.700 -0.770 0.000 1.011 234 P HA 0.032 nan 4.420 nan 0.000 0.264 234 P C 0.308 177.575 177.300 -0.055 0.000 1.193 234 P CA 0.666 63.568 63.100 -0.329 0.000 0.763 234 P CB 0.089 31.444 31.700 -0.575 0.000 0.810 235 S N 0.518 116.198 115.700 -0.033 0.000 2.489 235 S HA -0.039 4.434 4.470 0.005 0.000 0.228 235 S C 0.600 175.189 174.600 -0.018 0.000 0.995 235 S CA 0.876 59.073 58.200 -0.006 0.000 0.934 235 S CB -0.198 62.994 63.200 -0.013 0.000 0.771 235 S HN 0.559 nan 8.310 nan 0.000 0.522 236 D N -0.171 120.234 120.400 0.009 0.000 2.476 236 D HA 0.380 5.023 4.640 0.005 0.000 0.251 236 D C 0.738 177.110 176.300 0.121 0.000 1.291 236 D CA -0.307 53.719 54.000 0.044 0.000 0.939 236 D CB 1.312 42.139 40.800 0.046 0.000 1.221 236 D HN 0.112 nan 8.370 nan 0.000 0.567 237 G N 2.925 111.818 108.800 0.155 0.000 2.448 237 G HA2 -0.214 3.749 3.960 0.005 0.000 0.218 237 G HA3 -0.214 3.749 3.960 0.005 0.000 0.218 237 G C 1.146 176.243 174.900 0.328 0.000 1.135 237 G CA 0.843 46.140 45.100 0.329 0.000 0.784 237 G HN 0.534 nan 8.290 nan 0.000 0.543 238 E N 0.048 120.362 120.200 0.189 0.000 2.047 238 E HA -0.163 4.190 4.350 0.005 0.000 0.191 238 E C 2.345 179.037 176.600 0.155 0.000 0.987 238 E CA 1.276 57.763 56.400 0.145 0.000 0.799 238 E CB -0.317 29.436 29.700 0.088 0.000 0.752 238 E HN 0.376 nan 8.360 nan 0.000 0.449 239 Q N -0.241 119.645 119.800 0.143 0.000 2.084 239 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 239 Q C 2.082 178.177 176.000 0.157 0.000 0.978 239 Q CA 1.584 57.456 55.803 0.116 0.000 0.844 239 Q CB -0.361 28.428 28.738 0.086 0.000 0.898 239 Q HN 0.455 nan 8.270 nan 0.000 0.426 240 F N 0.950 120.960 119.950 0.099 0.000 2.134 240 F HA -0.172 4.359 4.527 0.006 0.000 0.299 240 F C 1.930 177.876 175.800 0.244 0.000 1.097 240 F CA 1.277 59.355 58.000 0.131 0.000 1.264 240 F CB -0.128 38.913 39.000 0.069 0.000 1.001 240 F HN 0.049 nan 8.300 nan 0.000 0.479 241 L N -0.624 120.787 121.223 0.313 0.000 2.395 241 L HA -0.131 4.212 4.340 0.005 0.000 0.218 241 L C 2.263 179.210 176.870 0.129 0.000 1.130 241 L CA 0.586 55.524 54.840 0.162 0.000 0.826 241 L CB -0.465 41.692 42.059 0.164 0.000 0.941 241 L HN 0.243 nan 8.230 nan 0.000 0.451 242 M N -0.214 119.477 119.600 0.152 0.000 2.193 242 M HA -0.075 4.408 4.480 0.005 0.000 0.265 242 M C 1.247 177.659 176.300 0.186 0.000 1.071 242 M CA 1.639 57.022 55.300 0.139 0.000 1.140 242 M CB 0.061 32.706 32.600 0.075 0.000 1.369 242 M HN 0.467 nan 8.290 nan 0.000 0.423 243 N N -2.960 115.787 118.700 0.078 0.000 1.842 243 N HA 0.032 4.776 4.740 0.005 0.000 0.226 243 N C 1.350 176.657 175.510 -0.339 0.000 1.431 243 N CA 0.491 53.435 53.050 -0.176 0.000 0.722 243 N CB -0.161 38.243 38.487 -0.138 0.000 1.040 243 N HN 0.221 nan 8.380 nan 0.000 0.534 244 G N 1.611 110.238 108.800 -0.288 0.000 2.471 244 G HA2 -0.247 3.717 3.960 0.005 0.000 0.219 244 G HA3 -0.247 3.717 3.960 0.005 0.000 0.219 244 G C 1.280 175.843 174.900 -0.561 0.000 1.125 244 G CA 1.141 46.039 45.100 -0.336 0.000 0.775 244 G HN 0.545 nan 8.290 nan 0.000 0.548 245 Y N -0.003 119.750 120.300 -0.911 0.000 2.403 245 Y HA 0.202 4.755 4.550 0.005 0.000 0.291 245 Y C 2.018 177.772 175.900 -0.243 0.000 1.143 245 Y CA 0.419 58.107 58.100 -0.686 0.000 1.257 245 Y CB -0.349 37.789 38.460 -0.537 0.000 0.984 245 Y HN 0.104 nan 8.280 nan 0.000 0.550 246 L N 0.657 121.457 121.223 -0.705 0.000 2.418 246 L HA 0.039 4.382 4.340 0.005 0.000 0.218 246 L C 1.550 178.293 176.870 -0.212 0.000 1.125 246 L CA 0.306 54.858 54.840 -0.480 0.000 0.835 246 L CB -0.438 41.276 42.059 -0.574 0.000 0.953 246 L HN 0.327 nan 8.230 nan 0.000 0.454 247 S N -1.061 114.542 115.700 -0.162 0.000 2.641 247 S HA 0.058 4.531 4.470 0.005 0.000 0.261 247 S C 1.126 175.731 174.600 0.008 0.000 1.257 247 S CA -0.541 57.626 58.200 -0.055 0.000 0.983 247 S CB 0.802 63.984 63.200 -0.029 0.000 0.990 247 S HN 0.028 nan 8.310 nan 0.000 0.572 248 M N 0.089 119.720 119.600 0.052 0.000 2.319 248 M HA 0.015 4.498 4.480 0.005 0.000 0.265 248 M C 1.742 178.073 176.300 0.051 0.000 1.068 248 M CA 1.292 56.665 55.300 0.121 0.000 1.118 248 M CB -1.121 31.607 32.600 0.213 0.000 1.395 248 M HN 0.978 nan 8.290 nan 0.000 0.435 249 Y N 0.454 120.537 120.300 -0.360 0.000 2.114 249 Y HA -0.099 4.454 4.550 0.005 0.000 0.284 249 Y C 2.116 177.921 175.900 -0.158 0.000 1.143 249 Y CA 2.097 59.708 58.100 -0.815 0.000 1.135 249 Y CB -1.037 36.886 38.460 -0.894 0.000 0.980 249 Y HN 0.221 nan 8.280 nan 0.000 0.499 250 G N 0.463 109.233 108.800 -0.051 0.000 2.529 250 G HA2 -0.351 3.613 3.960 0.005 0.000 0.219 250 G HA3 -0.351 3.613 3.960 0.005 0.000 0.219 250 G C 1.666 176.646 174.900 0.135 0.000 1.177 250 G CA 1.441 46.607 45.100 0.110 0.000 0.773 250 G HN 0.450 nan 8.290 nan 0.000 0.573 251 K N 0.077 120.543 120.400 0.109 0.000 2.147 251 K HA -0.029 4.294 4.320 0.005 0.000 0.205 251 K C 2.101 178.821 176.600 0.201 0.000 1.049 251 K CA 1.258 57.637 56.287 0.152 0.000 0.936 251 K CB -0.023 32.562 32.500 0.141 0.000 0.722 251 K HN 0.153 nan 8.250 nan 0.000 0.446 252 D N -0.431 120.124 120.400 0.259 0.000 2.162 252 D HA -0.131 4.513 4.640 0.005 0.000 0.203 252 D C 1.646 178.174 176.300 0.380 0.000 0.967 252 D CA 0.810 55.107 54.000 0.495 0.000 0.840 252 D CB -0.097 41.175 40.800 0.788 0.000 0.972 252 D HN 0.154 nan 8.370 nan 0.000 0.482 253 Y N 1.404 121.672 120.300 -0.052 0.000 2.200 253 Y HA -0.086 4.467 4.550 0.005 0.000 0.290 253 Y C 2.058 177.868 175.900 -0.151 0.000 1.137 253 Y CA 1.261 59.172 58.100 -0.316 0.000 1.163 253 Y CB -0.369 37.547 38.460 -0.906 0.000 0.988 253 Y HN -0.109 nan 8.280 nan 0.000 0.518 254 L N 0.120 121.268 121.223 -0.125 0.000 2.217 254 L HA -0.144 4.199 4.340 0.005 0.000 0.211 254 L C 2.485 179.335 176.870 -0.034 0.000 1.107 254 L CA 1.563 56.357 54.840 -0.077 0.000 0.783 254 L CB -0.491 41.650 42.059 0.135 0.000 0.919 254 L HN 0.322 nan 8.230 nan 0.000 0.442 255 E N -0.083 120.128 120.200 0.019 0.000 2.047 255 E HA -0.269 4.084 4.350 0.005 0.000 0.191 255 E C 2.107 178.650 176.600 -0.096 0.000 0.987 255 E CA 1.368 57.795 56.400 0.045 0.000 0.799 255 E CB -0.184 29.646 29.700 0.217 0.000 0.752 255 E HN 0.480 nan 8.360 nan 0.000 0.449 256 W N 0.237 121.192 121.300 -0.575 0.000 2.379 256 W HA -0.240 4.423 4.660 0.005 0.000 0.307 256 W C 1.980 178.226 176.519 -0.455 0.000 1.200 256 W CA 1.716 58.538 57.345 -0.873 0.000 1.297 256 W CB -0.683 28.055 29.460 -1.202 0.000 1.140 256 W HN 0.164 nan 8.180 nan 0.000 0.507 257 Y N 1.522 121.457 120.300 -0.609 0.000 2.097 257 Y HA -0.350 4.203 4.550 0.005 0.000 0.282 257 Y C 2.838 178.544 175.900 -0.323 0.000 1.152 257 Y CA 2.964 60.665 58.100 -0.666 0.000 1.136 257 Y CB -1.159 36.912 38.460 -0.648 0.000 0.975 257 Y HN 0.235 nan 8.280 nan 0.000 0.498 258 Q N -0.684 119.045 119.800 -0.118 0.000 2.172 258 Q HA -0.071 4.272 4.340 0.005 0.000 0.200 258 Q C 2.356 178.283 176.000 -0.121 0.000 0.964 258 Q CA 1.239 56.992 55.803 -0.083 0.000 0.855 258 Q CB -0.542 28.217 28.738 0.034 0.000 0.918 258 Q HN 0.583 nan 8.270 nan 0.000 0.444 259 G N 1.262 109.967 108.800 -0.158 0.000 2.442 259 G HA2 -0.246 3.717 3.960 0.005 0.000 0.219 259 G HA3 -0.246 3.717 3.960 0.005 0.000 0.219 259 G C 1.358 176.135 174.900 -0.205 0.000 1.141 259 G CA 0.910 45.938 45.100 -0.121 0.000 0.763 259 G HN 0.394 nan 8.290 nan 0.000 0.554 260 I N 0.276 120.614 120.570 -0.386 0.000 2.286 260 I HA -0.111 4.063 4.170 0.005 0.000 0.248 260 I C 2.566 178.543 176.117 -0.233 0.000 1.115 260 I CA 0.644 61.737 61.300 -0.345 0.000 1.392 260 I CB -0.111 37.592 38.000 -0.495 0.000 1.065 260 I HN 0.145 nan 8.210 nan 0.000 0.418 261 L N -0.010 121.057 121.223 -0.261 0.000 2.156 261 L HA -0.125 4.218 4.340 0.005 0.000 0.208 261 L C 2.380 179.217 176.870 -0.055 0.000 1.095 261 L CA 1.122 55.844 54.840 -0.197 0.000 0.770 261 L CB -0.535 41.375 42.059 -0.247 0.000 0.914 261 L HN 0.241 nan 8.230 nan 0.000 0.439 262 E N 0.223 120.400 120.200 -0.039 0.000 2.106 262 E HA -0.169 4.184 4.350 0.005 0.000 0.192 262 E C 1.752 178.335 176.600 -0.028 0.000 0.984 262 E CA 0.927 57.321 56.400 -0.010 0.000 0.806 262 E CB -0.025 29.687 29.700 0.021 0.000 0.750 262 E HN 0.451 nan 8.360 nan 0.000 0.458 263 N N 0.135 118.821 118.700 -0.023 0.000 2.300 263 N HA -0.125 4.618 4.740 0.005 0.000 0.179 263 N C 1.635 177.147 175.510 0.003 0.000 1.016 263 N CA 0.851 53.895 53.050 -0.010 0.000 0.876 263 N CB -0.297 38.188 38.487 -0.004 0.000 0.979 263 N HN 0.232 nan 8.380 nan 0.000 0.432 264 H N 0.569 119.577 119.070 -0.104 0.000 2.387 264 H HA 0.031 4.590 4.556 0.005 0.000 0.299 264 H C 1.508 176.778 175.328 -0.097 0.000 1.090 264 H CA 1.847 57.832 56.048 -0.104 0.000 1.332 264 H CB -0.218 29.475 29.762 -0.115 0.000 1.386 264 H HN 0.046 nan 8.280 nan 0.000 0.516 265 T N 0.398 114.888 114.554 -0.107 0.000 2.720 265 T HA -0.127 4.226 4.350 0.005 0.000 0.268 265 T C 1.828 176.411 174.700 -0.194 0.000 1.037 265 T CA 1.690 63.648 62.100 -0.237 0.000 1.144 265 T CB -0.042 68.616 68.868 -0.349 0.000 0.864 265 T HN 0.397 nan 8.240 nan 0.000 0.444 266 K N 0.228 120.554 120.400 -0.123 0.000 2.155 266 K HA 0.090 4.413 4.320 0.005 0.000 0.203 266 K C 2.121 178.682 176.600 -0.065 0.000 1.052 266 K CA 0.512 56.752 56.287 -0.077 0.000 0.948 266 K CB -0.215 32.257 32.500 -0.046 0.000 0.728 266 K HN 0.129 nan 8.250 nan 0.000 0.448 267 L N 2.033 123.202 121.223 -0.091 0.000 1.988 267 L HA -0.092 4.251 4.340 0.005 0.000 0.207 267 L C 2.036 178.851 176.870 -0.091 0.000 1.071 267 L CA 1.437 56.223 54.840 -0.090 0.000 0.744 267 L CB -0.531 41.459 42.059 -0.115 0.000 0.893 267 L HN 0.217 nan 8.230 nan 0.000 0.433 268 I N -2.659 117.812 120.570 -0.165 0.000 2.361 268 I HA -0.046 4.127 4.170 0.005 0.000 0.251 268 I C 2.179 178.336 176.117 0.066 0.000 1.133 268 I CA 1.490 62.781 61.300 -0.014 0.000 1.413 268 I CB -1.437 36.539 38.000 -0.040 0.000 1.073 268 I HN 0.261 nan 8.210 nan 0.000 0.424 269 G N 0.658 109.459 108.800 0.003 0.000 2.484 269 G HA2 -0.199 3.764 3.960 0.005 0.000 0.218 269 G HA3 -0.199 3.764 3.960 0.005 0.000 0.218 269 G C 1.589 176.588 174.900 0.165 0.000 1.130 269 G CA 0.713 45.855 45.100 0.070 0.000 0.784 269 G HN 0.619 nan 8.290 nan 0.000 0.543 270 E N 0.020 120.278 120.200 0.096 0.000 2.086 270 E HA 0.026 4.379 4.350 0.005 0.000 0.190 270 E C 2.437 179.087 176.600 0.083 0.000 0.975 270 E CA 0.101 56.556 56.400 0.092 0.000 0.813 270 E CB -0.122 29.598 29.700 0.033 0.000 0.768 270 E HN 0.415 nan 8.360 nan 0.000 0.457 271 L N 0.622 121.890 121.223 0.075 0.000 2.046 271 L HA -0.141 4.202 4.340 0.005 0.000 0.208 271 L C 2.706 179.640 176.870 0.107 0.000 1.077 271 L CA 1.126 56.015 54.840 0.082 0.000 0.747 271 L CB -0.509 41.590 42.059 0.067 0.000 0.896 271 L HN 0.190 nan 8.230 nan 0.000 0.432 272 A N -0.906 121.982 122.820 0.113 0.000 1.873 272 A HA -0.208 4.116 4.320 0.005 0.000 0.215 272 A C 2.168 179.621 177.584 -0.219 0.000 1.186 272 A CA 1.247 53.173 52.037 -0.185 0.000 0.616 272 A CB -0.785 18.153 19.000 -0.103 0.000 0.823 272 A HN 0.387 nan 8.150 nan 0.000 0.442 273 H N -0.016 119.057 119.070 0.005 0.000 2.387 273 H HA -0.092 4.467 4.556 0.006 0.000 0.299 273 H C 1.987 177.304 175.328 -0.017 0.000 1.090 273 H CA 1.598 57.663 56.048 0.030 0.000 1.332 273 H CB -0.295 29.486 29.762 0.031 0.000 1.386 273 H HN 0.647 nan 8.280 nan 0.000 0.516 274 N N 0.200 118.934 118.700 0.056 0.000 2.058 274 N HA -0.128 4.616 4.740 0.005 0.000 0.191 274 N C 2.131 177.603 175.510 -0.063 0.000 1.037 274 N CA 0.942 53.994 53.050 0.003 0.000 0.848 274 N CB -0.006 38.476 38.487 -0.008 0.000 1.021 274 N HN 0.222 nan 8.380 nan 0.000 0.422 275 A N 0.196 122.891 122.820 -0.208 0.000 1.969 275 A HA -0.051 4.272 4.320 0.005 0.000 0.218 275 A C 1.309 178.774 177.584 -0.197 0.000 1.169 275 A CA 1.238 53.088 52.037 -0.313 0.000 0.635 275 A CB -0.324 18.318 19.000 -0.596 0.000 0.810 275 A HN 0.246 nan 8.150 nan 0.000 0.445 276 F N -0.739 119.283 119.950 0.119 0.000 2.653 276 F HA 0.168 4.698 4.527 0.005 0.000 0.288 276 F C 1.544 177.430 175.800 0.143 0.000 1.121 276 F CA -0.256 57.864 58.000 0.200 0.000 1.384 276 F CB -0.687 38.434 39.000 0.201 0.000 1.115 276 F HN 0.067 nan 8.300 nan 0.000 0.599 277 D N 0.530 121.080 120.400 0.250 0.000 2.158 277 D HA -0.173 4.470 4.640 0.005 0.000 0.197 277 D C 2.326 178.694 176.300 0.113 0.000 0.995 277 D CA 2.349 56.468 54.000 0.199 0.000 0.846 277 D CB -0.531 40.387 40.800 0.197 0.000 0.941 277 D HN 0.329 nan 8.370 nan 0.000 0.456 278 T N -2.782 111.805 114.554 0.056 0.000 2.770 278 T HA -0.081 4.272 4.350 0.005 0.000 0.263 278 T C 2.049 176.708 174.700 -0.068 0.000 1.039 278 T CA 1.606 63.703 62.100 -0.004 0.000 1.142 278 T CB -0.818 68.035 68.868 -0.024 0.000 0.868 278 T HN -0.004 nan 8.240 nan 0.000 0.435 279 T N 1.540 116.006 114.554 -0.147 0.000 2.668 279 T HA 0.094 4.448 4.350 0.005 0.000 0.262 279 T C 1.524 175.927 174.700 -0.495 0.000 1.045 279 T CA 1.307 63.159 62.100 -0.413 0.000 1.152 279 T CB -0.505 67.941 68.868 -0.703 0.000 0.864 279 T HN 0.376 nan 8.240 nan 0.000 0.419 280 F N 0.807 120.792 119.950 0.059 0.000 2.374 280 F HA 0.254 4.784 4.527 0.005 0.000 0.291 280 F C 1.402 177.219 175.800 0.028 0.000 1.084 280 F CA -0.168 57.849 58.000 0.028 0.000 1.413 280 F CB -0.661 38.340 39.000 0.002 0.000 1.099 280 F HN 0.061 nan 8.300 nan 0.000 0.534 281 Q N 0.326 120.245 119.800 0.199 0.000 2.475 281 Q HA -0.145 4.199 4.340 0.005 0.000 0.280 281 Q C -0.843 175.228 176.000 0.118 0.000 1.234 281 Q CA 0.369 56.253 55.803 0.134 0.000 0.873 281 Q CB -1.985 26.803 28.738 0.084 0.000 1.256 281 Q HN 0.322 nan 8.270 nan 0.000 0.475 282 V N -3.934 116.053 119.914 0.122 0.000 2.769 282 V HA 0.789 4.912 4.120 0.005 0.000 0.312 282 V C -2.113 173.995 176.094 0.023 0.000 1.058 282 V CA -2.565 59.766 62.300 0.051 0.000 0.952 282 V CB 1.324 33.145 31.823 -0.004 0.000 1.019 282 V HN -0.088 nan 8.190 nan 0.000 0.445 283 P HA 0.305 nan 4.420 nan 0.000 0.265 283 P C -0.679 176.566 177.300 -0.092 0.000 1.187 283 P CA 0.453 63.544 63.100 -0.016 0.000 0.766 283 P CB 0.222 31.903 31.700 -0.032 0.000 0.820 284 I N 1.348 121.877 120.570 -0.067 0.000 2.603 284 I HA 0.707 4.880 4.170 0.005 0.000 0.300 284 I C 0.774 176.863 176.117 -0.047 0.000 1.017 284 I CA -0.395 60.825 61.300 -0.133 0.000 1.098 284 I CB 2.403 40.280 38.000 -0.206 0.000 1.279 284 I HN 0.420 nan 8.210 nan 0.000 0.437 285 G N 2.680 111.471 108.800 -0.016 0.000 2.708 285 G HA2 0.866 4.829 3.960 0.005 0.000 0.289 285 G HA3 0.866 4.829 3.960 0.005 0.000 0.289 285 G C -1.914 173.194 174.900 0.346 0.000 1.416 285 G CA -0.484 44.725 45.100 0.181 0.000 0.829 285 G HN 0.836 nan 8.290 nan 0.000 0.480 286 A N -0.462 122.613 122.820 0.425 0.000 2.564 286 A HA 0.926 5.250 4.320 0.005 0.000 0.288 286 A C -1.009 176.779 177.584 0.341 0.000 1.164 286 A CA -0.784 51.461 52.037 0.346 0.000 0.712 286 A CB 1.726 20.887 19.000 0.267 0.000 1.303 286 A HN 0.659 nan 8.150 nan 0.000 0.418 287 K N 0.006 120.534 120.400 0.213 0.000 2.375 287 K HA 0.734 5.058 4.320 0.005 0.000 0.249 287 K C -1.526 175.199 176.600 0.208 0.000 0.942 287 K CA -0.336 56.036 56.287 0.142 0.000 0.806 287 K CB 2.482 34.962 32.500 -0.033 0.000 1.227 287 K HN 0.522 nan 8.250 nan 0.000 0.430 288 I N 1.959 122.636 120.570 0.179 0.000 2.433 288 I HA 0.315 4.489 4.170 0.005 0.000 0.292 288 I C 0.003 176.200 176.117 0.133 0.000 1.001 288 I CA -0.824 60.608 61.300 0.221 0.000 1.119 288 I CB 1.900 39.998 38.000 0.162 0.000 1.289 288 I HN 0.740 nan 8.210 nan 0.000 0.438 289 A N 4.140 127.103 122.820 0.239 0.000 2.425 289 A HA 0.534 4.857 4.320 0.005 0.000 0.242 289 A C 0.626 178.226 177.584 0.027 0.000 1.077 289 A CA -0.138 52.001 52.037 0.168 0.000 0.781 289 A CB 0.197 19.427 19.000 0.383 0.000 1.020 289 A HN 0.900 nan 8.150 nan 0.000 0.494 290 G N 0.559 109.286 108.800 -0.122 0.000 2.922 290 G HA2 0.475 4.438 3.960 0.005 0.000 0.335 290 G HA3 0.475 4.438 3.960 0.005 0.000 0.335 290 G C -0.484 174.500 174.900 0.139 0.000 1.016 290 G CA -0.224 44.794 45.100 -0.136 0.000 1.306 290 G HN 0.650 nan 8.290 nan 0.000 0.465 291 V N 5.010 124.986 119.914 0.103 0.000 2.276 291 V HA 0.100 4.223 4.120 0.005 0.000 0.249 291 V C 1.220 177.191 176.094 -0.206 0.000 1.160 291 V CA -0.502 61.571 62.300 -0.378 0.000 1.042 291 V CB -0.504 31.144 31.823 -0.291 0.000 1.224 291 V HN 0.874 nan 8.190 nan 0.000 0.496 292 H N 1.988 121.086 119.070 0.047 0.000 2.575 292 H HA 0.056 4.615 4.556 0.005 0.000 0.267 292 H C 0.393 175.913 175.328 0.321 0.000 0.966 292 H CA -0.572 55.606 56.048 0.216 0.000 1.165 292 H CB 0.096 29.990 29.762 0.221 0.000 1.433 292 H HN 0.669 nan 8.280 nan 0.000 0.544 293 W N 1.111 122.306 121.300 -0.175 0.000 2.375 293 W HA 0.427 5.091 4.660 0.006 0.000 0.336 293 W C 0.139 176.688 176.519 0.050 0.000 1.160 293 W CA -1.089 56.233 57.345 -0.039 0.000 1.266 293 W CB 0.912 30.247 29.460 -0.208 0.000 1.195 293 W HN -0.146 nan 8.180 nan 0.000 0.599 294 Q N 0.179 120.129 119.800 0.250 0.000 2.452 294 Q HA -0.348 3.995 4.340 0.005 0.000 0.248 294 Q C 0.556 176.582 176.000 0.042 0.000 0.874 294 Q CA 1.656 57.539 55.803 0.134 0.000 1.208 294 Q CB -2.872 25.889 28.738 0.038 0.000 1.569 294 Q HN 0.914 nan 8.270 nan 0.000 0.579 295 Y N 2.333 122.632 120.300 -0.002 0.000 2.089 295 Y HA -0.178 4.375 4.550 0.005 0.000 0.282 295 Y C 1.609 177.323 175.900 -0.310 0.000 1.139 295 Y CA 2.423 60.471 58.100 -0.085 0.000 1.123 295 Y CB 0.052 38.576 38.460 0.105 0.000 0.980 295 Y HN 0.440 nan 8.280 nan 0.000 0.493 296 N N 0.420 119.198 118.700 0.129 0.000 2.376 296 N HA 0.021 4.764 4.740 0.005 0.000 0.249 296 N C -1.129 174.214 175.510 -0.278 0.000 1.140 296 N CA -0.159 52.870 53.050 -0.035 0.000 0.870 296 N CB -1.362 37.248 38.487 0.206 0.000 1.124 296 N HN 0.394 nan 8.380 nan 0.000 0.505 297 N N 1.982 120.402 118.700 -0.466 0.000 2.452 297 N HA 0.082 4.825 4.740 0.005 0.000 0.266 297 N C -1.179 174.028 175.510 -0.504 0.000 1.175 297 N CA -1.265 51.245 53.050 -0.900 0.000 0.945 297 N CB 1.414 39.594 38.487 -0.512 0.000 1.063 297 N HN 0.013 nan 8.380 nan 0.000 0.472 298 P HA -0.133 nan 4.420 nan 0.000 0.217 298 P C 0.812 178.041 177.300 -0.118 0.000 1.150 298 P CA 1.393 64.376 63.100 -0.195 0.000 0.832 298 P CB 0.188 31.811 31.700 -0.128 0.000 0.787 299 T N 1.369 115.856 114.554 -0.112 0.000 2.770 299 T HA -0.015 4.339 4.350 0.005 0.000 0.263 299 T C 1.388 176.071 174.700 -0.029 0.000 1.039 299 T CA 1.085 63.160 62.100 -0.041 0.000 1.142 299 T CB -0.485 68.376 68.868 -0.011 0.000 0.868 299 T HN 0.255 nan 8.240 nan 0.000 0.435 300 I N 0.384 120.910 120.570 -0.074 0.000 2.778 300 I HA 0.409 4.582 4.170 0.005 0.000 0.285 300 I C -2.952 173.067 176.117 -0.163 0.000 1.236 300 I CA -2.856 58.399 61.300 -0.074 0.000 1.089 300 I CB 1.152 39.132 38.000 -0.032 0.000 1.601 300 I HN -0.181 nan 8.210 nan 0.000 0.573 301 P HA -0.072 nan 4.420 nan 0.000 0.265 301 P C -0.006 177.108 177.300 -0.310 0.000 1.187 301 P CA 0.703 63.612 63.100 -0.319 0.000 0.766 301 P CB 0.137 31.691 31.700 -0.243 0.000 0.820 302 H N 1.017 119.948 119.070 -0.232 0.000 2.655 302 H HA -0.160 4.399 4.556 0.005 0.000 0.313 302 H C 1.617 176.846 175.328 -0.165 0.000 1.141 302 H CA 1.010 56.934 56.048 -0.207 0.000 1.138 302 H CB -2.063 27.559 29.762 -0.232 0.000 1.446 302 H HN 0.739 nan 8.280 nan 0.000 0.415 303 G N -0.430 108.310 108.800 -0.100 0.000 2.498 303 G HA2 0.013 3.976 3.960 0.005 0.000 0.219 303 G HA3 0.013 3.976 3.960 0.005 0.000 0.219 303 G C 1.509 176.342 174.900 -0.112 0.000 1.119 303 G CA 0.950 45.997 45.100 -0.089 0.000 0.766 303 G HN 0.601 nan 8.290 nan 0.000 0.552 304 A N 0.044 122.759 122.820 -0.176 0.000 2.055 304 A HA 0.365 4.688 4.320 0.005 0.000 0.205 304 A C 1.939 179.381 177.584 -0.237 0.000 1.235 304 A CA 0.951 52.813 52.037 -0.292 0.000 0.822 304 A CB 0.172 18.710 19.000 -0.770 0.000 0.903 304 A HN 0.296 nan 8.150 nan 0.000 0.473 305 E N 0.791 120.917 120.200 -0.124 0.000 2.051 305 E HA -0.175 4.178 4.350 0.005 0.000 0.192 305 E C 1.840 178.446 176.600 0.009 0.000 0.991 305 E CA 1.520 57.939 56.400 0.031 0.000 0.799 305 E CB -0.140 29.668 29.700 0.179 0.000 0.748 305 E HN 0.521 nan 8.360 nan 0.000 0.449 306 K N 0.067 120.472 120.400 0.010 0.000 2.032 306 K HA -0.131 4.192 4.320 0.005 0.000 0.209 306 K C -0.747 175.887 176.600 0.056 0.000 1.048 306 K CA 1.500 57.834 56.287 0.078 0.000 0.927 306 K CB -0.950 31.633 32.500 0.138 0.000 0.712 306 K HN 0.094 nan 8.250 nan 0.000 0.441 307 P HA -0.147 nan 4.420 nan 0.000 0.219 307 P C 0.711 178.034 177.300 0.039 0.000 1.146 307 P CA 1.370 64.192 63.100 -0.464 0.000 0.808 307 P CB 0.048 31.353 31.700 -0.658 0.000 0.779 308 A N -1.163 121.650 122.820 -0.013 0.000 2.167 308 A HA 0.368 4.691 4.320 0.005 0.000 0.214 308 A C 1.735 179.214 177.584 -0.175 0.000 1.151 308 A CA 1.168 53.161 52.037 -0.074 0.000 0.735 308 A CB -1.092 17.805 19.000 -0.173 0.000 0.802 308 A HN 0.270 nan 8.150 nan 0.000 0.467 309 G N -2.879 105.907 108.800 -0.023 0.000 2.192 309 G HA2 -0.176 3.787 3.960 0.005 0.000 0.193 309 G HA3 -0.176 3.787 3.960 0.005 0.000 0.193 309 G C -0.306 174.553 174.900 -0.067 0.000 0.999 309 G CA -0.016 45.052 45.100 -0.053 0.000 0.659 309 G HN 0.334 nan 8.290 nan 0.000 0.503 310 Y N 1.259 121.577 120.300 0.029 0.000 2.700 310 Y HA 0.588 5.141 4.550 0.005 0.000 0.333 310 Y C 0.954 176.682 175.900 -0.286 0.000 1.036 310 Y CA -1.439 56.548 58.100 -0.188 0.000 1.287 310 Y CB 0.833 39.163 38.460 -0.216 0.000 1.132 310 Y HN 0.193 nan 8.280 nan 0.000 0.510 311 N N 1.166 119.820 118.700 -0.077 0.000 2.510 311 N HA -0.043 4.700 4.740 0.005 0.000 0.186 311 N C -0.812 174.590 175.510 -0.180 0.000 1.051 311 N CA 0.490 53.482 53.050 -0.098 0.000 0.877 311 N CB 0.676 39.183 38.487 0.034 0.000 1.183 311 N HN 0.447 nan 8.380 nan 0.000 0.443 312 D N -0.561 119.741 120.400 -0.163 0.000 2.336 312 D HA 0.118 4.762 4.640 0.005 0.000 0.248 312 D C -0.254 176.019 176.300 -0.044 0.000 1.326 312 D CA -0.492 53.458 54.000 -0.082 0.000 0.973 312 D CB -0.039 40.769 40.800 0.013 0.000 1.255 312 D HN 0.026 nan 8.370 nan 0.000 0.558 313 Y N 1.660 121.978 120.300 0.029 0.000 2.274 313 Y HA -0.117 4.436 4.550 0.005 0.000 0.290 313 Y C 2.570 178.473 175.900 0.005 0.000 1.145 313 Y CA 1.208 59.300 58.100 -0.013 0.000 1.203 313 Y CB -0.240 38.164 38.460 -0.093 0.000 0.984 313 Y HN 0.396 nan 8.280 nan 0.000 0.533 314 S N -1.167 114.642 115.700 0.181 0.000 2.368 314 S HA -0.233 4.240 4.470 0.005 0.000 0.224 314 S C 2.132 176.822 174.600 0.150 0.000 1.029 314 S CA 1.260 59.539 58.200 0.131 0.000 0.988 314 S CB -0.474 62.795 63.200 0.115 0.000 0.838 314 S HN 0.624 nan 8.310 nan 0.000 0.462 315 H N 0.364 119.482 119.070 0.079 0.000 2.428 315 H HA 0.093 4.652 4.556 0.005 0.000 0.296 315 H C 2.203 177.596 175.328 0.108 0.000 1.062 315 H CA 1.121 57.219 56.048 0.084 0.000 1.350 315 H CB -0.171 29.635 29.762 0.073 0.000 1.403 315 H HN 0.344 nan 8.280 nan 0.000 0.533 316 L N 0.706 122.038 121.223 0.181 0.000 2.027 316 L HA -0.169 4.174 4.340 0.005 0.000 0.206 316 L C 2.429 179.441 176.870 0.238 0.000 1.074 316 L CA 0.993 55.953 54.840 0.200 0.000 0.745 316 L CB -0.387 41.805 42.059 0.222 0.000 0.898 316 L HN 0.314 nan 8.230 nan 0.000 0.433 317 L N -0.577 120.734 121.223 0.147 0.000 2.191 317 L HA -0.238 4.106 4.340 0.005 0.000 0.212 317 L C 2.053 179.017 176.870 0.157 0.000 1.103 317 L CA 0.824 55.725 54.840 0.102 0.000 0.769 317 L CB -0.668 41.375 42.059 -0.026 0.000 0.908 317 L HN 0.294 nan 8.230 nan 0.000 0.438 318 D N 0.403 120.853 120.400 0.083 0.000 2.178 318 D HA -0.120 4.523 4.640 0.005 0.000 0.202 318 D C 2.247 178.572 176.300 0.041 0.000 0.974 318 D CA 1.347 55.366 54.000 0.031 0.000 0.841 318 D CB 0.117 40.880 40.800 -0.061 0.000 0.953 318 D HN 0.297 nan 8.370 nan 0.000 0.478 319 A N -0.015 122.838 122.820 0.055 0.000 1.930 319 A HA -0.139 4.184 4.320 0.005 0.000 0.217 319 A C 1.990 179.605 177.584 0.052 0.000 1.175 319 A CA 0.843 52.893 52.037 0.022 0.000 0.627 319 A CB -0.841 18.160 19.000 0.002 0.000 0.815 319 A HN 0.126 nan 8.150 nan 0.000 0.443 320 F N -0.000 119.958 119.950 0.013 0.000 2.146 320 F HA -0.088 4.443 4.527 0.005 0.000 0.298 320 F C 2.294 178.112 175.800 0.029 0.000 1.096 320 F CA 1.941 59.961 58.000 0.034 0.000 1.275 320 F CB -0.148 38.878 39.000 0.043 0.000 1.008 320 F HN 0.165 nan 8.300 nan 0.000 0.480 321 K N 0.237 120.766 120.400 0.214 0.000 2.148 321 K HA -0.142 4.181 4.320 0.005 0.000 0.204 321 K C 2.133 178.773 176.600 0.067 0.000 1.050 321 K CA 1.514 57.871 56.287 0.118 0.000 0.942 321 K CB -0.132 32.414 32.500 0.077 0.000 0.724 321 K HN 0.306 nan 8.250 nan 0.000 0.446 322 S N -0.532 115.194 115.700 0.044 0.000 2.470 322 S HA 0.067 4.540 4.470 0.005 0.000 0.225 322 S C 1.866 176.466 174.600 -0.001 0.000 1.006 322 S CA 0.437 58.645 58.200 0.013 0.000 0.934 322 S CB 0.339 63.539 63.200 0.001 0.000 0.778 322 S HN 0.313 nan 8.310 nan 0.000 0.517 323 A N 1.231 124.053 122.820 0.003 0.000 2.251 323 A HA 0.365 4.688 4.320 0.005 0.000 0.209 323 A C 0.806 178.423 177.584 0.056 0.000 1.187 323 A CA -0.064 51.975 52.037 0.003 0.000 0.823 323 A CB -0.554 18.419 19.000 -0.045 0.000 0.846 323 A HN 0.466 nan 8.150 nan 0.000 0.486 324 K N -1.004 119.433 120.400 0.061 0.000 3.239 324 K HA -0.131 4.192 4.320 0.005 0.000 0.270 324 K C -1.076 175.668 176.600 0.239 0.000 1.049 324 K CA 0.498 56.845 56.287 0.100 0.000 0.769 324 K CB -1.760 30.695 32.500 -0.074 0.000 1.305 324 K HN 0.528 nan 8.250 nan 0.000 0.469 325 L N 0.441 121.785 121.223 0.202 0.000 2.354 325 L HA 0.433 4.776 4.340 0.005 0.000 0.269 325 L C 0.325 177.363 176.870 0.281 0.000 1.005 325 L CA -1.208 53.767 54.840 0.225 0.000 0.819 325 L CB 1.616 43.773 42.059 0.164 0.000 1.311 325 L HN 0.013 nan 8.230 nan 0.000 0.423 326 D N 0.765 121.300 120.400 0.225 0.000 2.348 326 D HA 0.393 5.037 4.640 0.005 0.000 0.249 326 D C -0.599 175.849 176.300 0.245 0.000 1.110 326 D CA -0.125 53.984 54.000 0.182 0.000 0.967 326 D CB 2.366 43.232 40.800 0.110 0.000 1.139 326 D HN 0.102 nan 8.370 nan 0.000 0.466 327 V N 0.159 120.147 119.914 0.123 0.000 2.628 327 V HA 0.555 4.678 4.120 0.005 0.000 0.306 327 V C -0.799 175.369 176.094 0.124 0.000 1.045 327 V CA -0.160 62.160 62.300 0.034 0.000 0.905 327 V CB 1.969 33.610 31.823 -0.303 0.000 0.997 327 V HN 0.539 nan 8.190 nan 0.000 0.436 328 T N 7.222 121.878 114.554 0.171 0.000 2.812 328 T HA 0.496 4.849 4.350 0.005 0.000 0.282 328 T C -1.109 173.728 174.700 0.228 0.000 0.990 328 T CA -0.034 62.197 62.100 0.218 0.000 0.960 328 T CB 1.005 69.983 68.868 0.183 0.000 0.948 328 T HN 0.517 nan 8.240 nan 0.000 0.438 329 F N 3.518 123.534 119.950 0.108 0.000 2.415 329 F HA 0.401 4.931 4.527 0.006 0.000 0.348 329 F C 1.358 177.221 175.800 0.105 0.000 1.119 329 F CA -1.243 56.802 58.000 0.075 0.000 1.069 329 F CB 1.431 40.481 39.000 0.084 0.000 1.124 329 F HN 0.560 nan 8.300 nan 0.000 0.472 330 T N 1.080 115.393 114.554 -0.401 0.000 3.332 330 T HA 0.137 4.491 4.350 0.005 0.000 0.246 330 T C 0.337 174.893 174.700 -0.239 0.000 0.943 330 T CA -0.136 61.823 62.100 -0.235 0.000 0.922 330 T CB -1.011 67.767 68.868 -0.149 0.000 1.086 330 T HN 0.603 nan 8.240 nan 0.000 0.590 331 C N 1.265 120.403 119.300 -0.269 0.000 3.214 331 C HA 0.458 4.921 4.460 0.005 0.000 0.261 331 C C 1.275 176.244 174.990 -0.035 0.000 2.279 331 C CA -0.539 58.398 59.018 -0.135 0.000 1.606 331 C CB -1.563 26.057 27.740 -0.199 0.000 3.251 331 C HN 0.649 nan 8.230 nan 0.000 0.443 332 L N 1.698 122.925 121.223 0.008 0.000 2.456 332 L HA -0.002 4.341 4.340 0.005 0.000 0.224 332 L C 2.672 179.504 176.870 -0.063 0.000 1.148 332 L CA 1.613 56.430 54.840 -0.038 0.000 0.825 332 L CB -0.239 41.747 42.059 -0.121 0.000 0.937 332 L HN 0.575 nan 8.230 nan 0.000 0.450 333 E N -0.947 119.236 120.200 -0.027 0.000 2.479 333 E HA -0.014 4.340 4.350 0.005 0.000 0.193 333 E C 0.569 177.134 176.600 -0.058 0.000 1.049 333 E CA 0.102 56.480 56.400 -0.038 0.000 0.870 333 E CB 0.030 29.737 29.700 0.011 0.000 0.944 333 E HN 0.352 nan 8.360 nan 0.000 0.492 334 M N 1.292 120.844 119.600 -0.080 0.000 2.444 334 M HA 0.269 4.752 4.480 0.005 0.000 0.319 334 M C 0.215 176.466 176.300 -0.082 0.000 1.183 334 M CA -0.502 54.737 55.300 -0.100 0.000 1.032 334 M CB 1.811 34.306 32.600 -0.176 0.000 1.569 334 M HN -0.082 nan 8.290 nan 0.000 0.468 335 T N -2.733 111.781 114.554 -0.067 0.000 2.950 335 T HA 0.437 4.790 4.350 0.005 0.000 0.288 335 T C -0.647 174.029 174.700 -0.040 0.000 1.035 335 T CA -1.171 60.903 62.100 -0.043 0.000 1.028 335 T CB 1.101 69.955 68.868 -0.023 0.000 1.109 335 T HN 0.411 nan 8.240 nan 0.000 0.514 336 D N 0.780 121.166 120.400 -0.025 0.000 2.350 336 D HA 0.323 4.966 4.640 0.005 0.000 0.249 336 D C 0.710 177.017 176.300 0.013 0.000 1.119 336 D CA -0.267 53.726 54.000 -0.012 0.000 0.886 336 D CB 1.589 42.382 40.800 -0.013 0.000 1.195 336 D HN 0.569 nan 8.370 nan 0.000 0.437 337 K N 0.443 120.864 120.400 0.035 0.000 2.378 337 K HA 0.223 4.546 4.320 0.005 0.000 0.222 337 K C 1.116 177.754 176.600 0.063 0.000 1.178 337 K CA 0.194 56.507 56.287 0.043 0.000 0.827 337 K CB 0.302 32.829 32.500 0.046 0.000 1.412 337 K HN 0.496 nan 8.250 nan 0.000 0.443 338 G N 2.367 111.228 108.800 0.102 0.000 2.155 338 G HA2 -0.269 3.695 3.960 0.005 0.000 0.257 338 G HA3 -0.269 3.695 3.960 0.005 0.000 0.257 338 G C 0.026 175.002 174.900 0.127 0.000 0.983 338 G CA 0.708 45.907 45.100 0.164 0.000 0.676 338 G HN 0.450 nan 8.290 nan 0.000 0.528 339 S N -1.113 114.568 115.700 -0.031 0.000 2.621 339 S HA 0.693 5.167 4.470 0.005 0.000 0.302 339 S C -0.077 174.207 174.600 -0.525 0.000 1.093 339 S CA -0.781 57.315 58.200 -0.173 0.000 1.017 339 S CB 2.179 65.346 63.200 -0.057 0.000 1.077 339 S HN 1.244 nan 8.310 nan 0.000 0.517 340 Y N 3.085 122.902 120.300 -0.806 0.000 2.683 340 Y HA 0.277 4.830 4.550 0.005 0.000 0.340 340 Y C -1.246 174.439 175.900 -0.358 0.000 1.245 340 Y CA -0.956 56.661 58.100 -0.805 0.000 1.485 340 Y CB 0.562 38.775 38.460 -0.411 0.000 1.328 340 Y HN 0.591 nan 8.280 nan 0.000 0.603 341 P HA 0.029 nan 4.420 nan 0.000 0.249 341 P C -0.104 176.901 177.300 -0.492 0.000 1.229 341 P CA 0.817 63.241 63.100 -1.127 0.000 0.788 341 P CB 0.490 31.529 31.700 -1.103 0.000 1.072 342 E N -1.216 118.758 120.200 -0.377 0.000 2.250 342 E HA -0.007 4.346 4.350 0.005 0.000 0.192 342 E C -0.169 176.489 176.600 0.096 0.000 0.986 342 E CA 0.037 56.337 56.400 -0.167 0.000 0.849 342 E CB -0.810 28.799 29.700 -0.151 0.000 0.797 342 E HN 0.030 nan 8.360 nan 0.000 0.482 343 Y N 0.853 121.185 120.300 0.052 0.000 3.037 343 Y HA -0.253 4.300 4.550 0.006 0.000 0.204 343 Y C 0.048 176.052 175.900 0.174 0.000 1.275 343 Y CA 0.445 58.612 58.100 0.111 0.000 1.066 343 Y CB -2.142 36.377 38.460 0.098 0.000 1.305 343 Y HN -0.061 nan 8.280 nan 0.000 0.499 344 S N 1.556 117.422 115.700 0.276 0.000 2.489 344 S HA 0.649 5.122 4.470 0.005 0.000 0.277 344 S C 0.244 174.970 174.600 0.210 0.000 1.230 344 S CA -0.644 57.761 58.200 0.343 0.000 1.053 344 S CB 0.236 63.681 63.200 0.409 0.000 0.955 344 S HN 0.303 nan 8.310 nan 0.000 0.488 345 M N 7.071 126.752 119.600 0.136 0.000 2.720 345 M HA 0.280 4.763 4.480 0.005 0.000 0.250 345 M C -2.417 173.778 176.300 -0.175 0.000 1.280 345 M CA -1.885 53.342 55.300 -0.122 0.000 0.579 345 M CB 0.741 33.087 32.600 -0.423 0.000 1.469 345 M HN 0.345 nan 8.290 nan 0.000 0.416 346 P HA -0.048 nan 4.420 nan 0.000 0.217 346 P C 1.469 178.733 177.300 -0.059 0.000 1.154 346 P CA 1.188 64.251 63.100 -0.061 0.000 0.841 346 P CB 0.433 31.997 31.700 -0.226 0.000 0.788 347 K N -0.738 119.613 120.400 -0.080 0.000 2.155 347 K HA -0.062 4.261 4.320 0.005 0.000 0.203 347 K C 1.850 178.392 176.600 -0.096 0.000 1.052 347 K CA 1.399 57.643 56.287 -0.072 0.000 0.948 347 K CB -0.440 32.028 32.500 -0.054 0.000 0.728 347 K HN -0.021 nan 8.250 nan 0.000 0.448 348 T N 1.832 116.311 114.554 -0.125 0.000 2.746 348 T HA -0.140 4.213 4.350 0.005 0.000 0.267 348 T C 1.604 176.226 174.700 -0.130 0.000 1.039 348 T CA 1.063 63.091 62.100 -0.121 0.000 1.142 348 T CB -0.143 68.629 68.868 -0.160 0.000 0.866 348 T HN 0.117 nan 8.240 nan 0.000 0.444 349 L N 1.352 122.473 121.223 -0.169 0.000 2.012 349 L HA -0.035 4.309 4.340 0.005 0.000 0.210 349 L C 2.447 179.229 176.870 -0.147 0.000 1.073 349 L CA 1.583 56.371 54.840 -0.087 0.000 0.748 349 L CB -0.883 41.188 42.059 0.020 0.000 0.891 349 L HN 0.092 nan 8.230 nan 0.000 0.431 350 V N -0.584 119.310 119.914 -0.034 0.000 2.407 350 V HA -0.308 3.815 4.120 0.005 0.000 0.248 350 V C 2.534 178.487 176.094 -0.236 0.000 1.055 350 V CA 1.842 64.113 62.300 -0.049 0.000 1.049 350 V CB -0.647 31.240 31.823 0.107 0.000 0.662 350 V HN 0.558 nan 8.190 nan 0.000 0.455 351 Q N -0.032 119.601 119.800 -0.278 0.000 2.119 351 Q HA -0.187 4.156 4.340 0.005 0.000 0.201 351 Q C 2.097 177.965 176.000 -0.221 0.000 0.972 351 Q CA 1.860 57.430 55.803 -0.389 0.000 0.847 351 Q CB -0.260 28.319 28.738 -0.266 0.000 0.903 351 Q HN 0.754 nan 8.270 nan 0.000 0.433 352 N N 0.199 118.791 118.700 -0.181 0.000 2.142 352 N HA -0.116 4.627 4.740 0.005 0.000 0.186 352 N C 1.655 177.011 175.510 -0.257 0.000 1.023 352 N CA 0.715 53.677 53.050 -0.148 0.000 0.852 352 N CB 0.081 38.514 38.487 -0.089 0.000 0.998 352 N HN 0.117 nan 8.380 nan 0.000 0.424 353 I N 1.436 121.727 120.570 -0.465 0.000 2.226 353 I HA -0.162 4.011 4.170 0.005 0.000 0.245 353 I C 2.454 178.330 176.117 -0.402 0.000 1.100 353 I CA 0.848 61.790 61.300 -0.596 0.000 1.374 353 I CB -1.484 35.824 38.000 -1.153 0.000 1.057 353 I HN 0.109 nan 8.210 nan 0.000 0.413 354 A N 0.411 123.031 122.820 -0.334 0.000 1.930 354 A HA -0.164 4.159 4.320 0.005 0.000 0.217 354 A C 2.424 179.941 177.584 -0.113 0.000 1.175 354 A CA 2.196 54.082 52.037 -0.251 0.000 0.627 354 A CB -0.974 17.914 19.000 -0.187 0.000 0.815 354 A HN 0.405 nan 8.150 nan 0.000 0.443 355 T N 0.562 115.087 114.554 -0.048 0.000 2.708 355 T HA -0.080 4.273 4.350 0.005 0.000 0.266 355 T C 1.833 176.515 174.700 -0.029 0.000 1.037 355 T CA 1.446 63.556 62.100 0.015 0.000 1.146 355 T CB -0.383 68.511 68.868 0.044 0.000 0.865 355 T HN 0.361 nan 8.240 nan 0.000 0.435 356 L N 0.723 121.905 121.223 -0.069 0.000 2.017 356 L HA -0.102 4.242 4.340 0.005 0.000 0.208 356 L C 3.081 179.908 176.870 -0.071 0.000 1.073 356 L CA 1.318 56.122 54.840 -0.059 0.000 0.745 356 L CB -0.709 41.305 42.059 -0.075 0.000 0.894 356 L HN 0.255 nan 8.230 nan 0.000 0.432 357 A N 0.169 122.915 122.820 -0.124 0.000 1.902 357 A HA -0.196 4.127 4.320 0.005 0.000 0.217 357 A C 2.012 179.545 177.584 -0.084 0.000 1.181 357 A CA 1.805 53.767 52.037 -0.125 0.000 0.623 357 A CB -0.535 18.348 19.000 -0.194 0.000 0.818 357 A HN 0.444 nan 8.150 nan 0.000 0.443 358 N N -0.099 118.554 118.700 -0.078 0.000 2.309 358 N HA -0.099 4.644 4.740 0.005 0.000 0.182 358 N C 1.540 177.039 175.510 -0.018 0.000 1.018 358 N CA 1.243 54.266 53.050 -0.045 0.000 0.876 358 N CB -0.289 38.179 38.487 -0.032 0.000 0.972 358 N HN 0.675 nan 8.380 nan 0.000 0.434 359 E N 0.774 120.966 120.200 -0.013 0.000 2.072 359 E HA -0.044 4.310 4.350 0.005 0.000 0.190 359 E C 1.280 177.882 176.600 0.004 0.000 0.982 359 E CA 0.873 57.275 56.400 0.003 0.000 0.803 359 E CB 0.096 29.802 29.700 0.009 0.000 0.755 359 E HN 0.297 nan 8.360 nan 0.000 0.453 360 K N -0.600 119.798 120.400 -0.003 0.000 2.459 360 K HA 0.076 4.399 4.320 0.005 0.000 0.193 360 K C 0.751 177.355 176.600 0.006 0.000 1.030 360 K CA 0.460 56.750 56.287 0.005 0.000 1.026 360 K CB 0.687 33.190 32.500 0.005 0.000 0.809 360 K HN 0.203 nan 8.250 nan 0.000 0.504 361 G N 2.099 110.897 108.800 -0.002 0.000 2.225 361 G HA2 -0.252 3.711 3.960 0.005 0.000 0.264 361 G HA3 -0.252 3.711 3.960 0.005 0.000 0.264 361 G C -0.108 174.794 174.900 0.004 0.000 1.060 361 G CA -0.204 44.897 45.100 0.002 0.000 0.833 361 G HN 0.227 nan 8.290 nan 0.000 0.498 362 I N 0.317 120.882 120.570 -0.009 0.000 2.353 362 I HA 0.329 4.503 4.170 0.005 0.000 0.293 362 I C 0.969 177.076 176.117 -0.017 0.000 0.992 362 I CA -1.155 60.144 61.300 -0.001 0.000 1.268 362 I CB 1.740 39.730 38.000 -0.016 0.000 1.387 362 I HN -0.113 nan 8.210 nan 0.000 0.478 363 V N 7.212 127.134 119.914 0.013 0.000 2.521 363 V HA 0.085 4.208 4.120 0.005 0.000 0.286 363 V C 0.226 176.326 176.094 0.009 0.000 1.034 363 V CA 0.047 62.357 62.300 0.017 0.000 1.045 363 V CB 0.999 32.849 31.823 0.046 0.000 0.974 363 V HN 0.470 nan 8.190 nan 0.000 0.480 364 L N 6.480 127.686 121.223 -0.028 0.000 2.313 364 L HA 0.587 4.930 4.340 0.005 0.000 0.283 364 L C -0.334 176.604 176.870 0.113 0.000 1.013 364 L CA -0.305 54.495 54.840 -0.067 0.000 0.816 364 L CB 1.467 43.325 42.059 -0.334 0.000 1.236 364 L HN 0.707 nan 8.230 nan 0.000 0.419 365 N N 2.519 121.387 118.700 0.280 0.000 2.328 365 N HA 0.647 5.390 4.740 0.005 0.000 0.299 365 N C -0.538 175.349 175.510 0.627 0.000 1.179 365 N CA -0.452 52.888 53.050 0.483 0.000 0.793 365 N CB 2.593 41.300 38.487 0.367 0.000 1.366 365 N HN 0.690 nan 8.380 nan 0.000 0.493 366 G N -0.284 108.853 108.800 0.562 0.000 2.714 366 G HA2 0.679 4.642 3.960 0.005 0.000 0.292 366 G HA3 0.679 4.642 3.960 0.005 0.000 0.292 366 G C -1.191 173.842 174.900 0.222 0.000 1.308 366 G CA -0.352 44.975 45.100 0.379 0.000 0.964 366 G HN 0.503 nan 8.290 nan 0.000 0.484 367 E N -0.454 119.837 120.200 0.152 0.000 2.412 367 E HA 0.195 4.548 4.350 0.005 0.000 0.279 367 E C -1.100 175.583 176.600 0.138 0.000 0.984 367 E CA -1.009 55.388 56.400 -0.005 0.000 0.788 367 E CB 2.153 31.820 29.700 -0.055 0.000 1.277 367 E HN 0.637 nan 8.360 nan 0.000 0.455 368 N N 0.379 119.165 118.700 0.143 0.000 2.473 368 N HA 0.303 5.046 4.740 0.005 0.000 0.291 368 N C 0.122 175.667 175.510 0.058 0.000 1.083 368 N CA -0.190 52.963 53.050 0.172 0.000 0.951 368 N CB 1.806 40.456 38.487 0.270 0.000 1.164 368 N HN 0.510 nan 8.380 nan 0.000 0.480 369 A N 1.180 124.015 122.820 0.025 0.000 1.930 369 A HA 0.112 4.435 4.320 0.005 0.000 0.215 369 A C 0.469 178.057 177.584 0.007 0.000 1.176 369 A CA 0.944 52.984 52.037 0.006 0.000 0.632 369 A CB -0.124 18.876 19.000 0.000 0.000 0.819 369 A HN 0.531 nan 8.150 nan 0.000 0.445 370 L N -1.326 119.901 121.223 0.007 0.000 2.333 370 L HA 0.442 4.785 4.340 0.005 0.000 0.263 370 L C 0.176 177.061 176.870 0.025 0.000 1.014 370 L CA -0.526 54.314 54.840 -0.000 0.000 0.820 370 L CB 1.531 43.570 42.059 -0.033 0.000 1.352 370 L HN -0.005 nan 8.230 nan 0.000 0.421 371 S N 1.710 117.424 115.700 0.022 0.000 2.563 371 S HA 0.271 4.744 4.470 0.005 0.000 0.294 371 S C 0.135 174.753 174.600 0.029 0.000 1.279 371 S CA 0.008 58.231 58.200 0.039 0.000 1.069 371 S CB -0.335 62.882 63.200 0.028 0.000 0.828 371 S HN 0.292 nan 8.310 nan 0.000 0.497 372 I N 2.310 122.913 120.570 0.055 0.000 2.396 372 I HA 0.384 4.557 4.170 0.005 0.000 0.292 372 I C 1.172 177.256 176.117 -0.056 0.000 0.999 372 I CA -0.151 61.139 61.300 -0.017 0.000 1.310 372 I CB 1.304 39.303 38.000 -0.001 0.000 1.404 372 I HN 0.792 nan 8.210 nan 0.000 0.496 373 G N 5.226 113.968 108.800 -0.097 0.000 4.238 373 G HA2 0.154 4.118 3.960 0.005 0.000 0.292 373 G HA3 0.154 4.118 3.960 0.005 0.000 0.292 373 G C -0.292 174.540 174.900 -0.113 0.000 1.036 373 G CA -0.073 44.985 45.100 -0.070 0.000 0.812 373 G HN 0.573 nan 8.290 nan 0.000 0.489 374 N N 0.213 118.774 118.700 -0.231 0.000 2.516 374 N HA 0.034 4.777 4.740 0.005 0.000 0.268 374 N C 0.329 175.620 175.510 -0.365 0.000 1.096 374 N CA -0.402 52.518 53.050 -0.218 0.000 0.954 374 N CB 1.997 40.404 38.487 -0.135 0.000 1.676 374 N HN 0.058 nan 8.380 nan 0.000 0.490 375 E N 1.350 121.420 120.200 -0.217 0.000 2.209 375 E HA -0.232 4.121 4.350 0.005 0.000 0.196 375 E C 0.707 177.262 176.600 -0.075 0.000 0.993 375 E CA 1.342 57.669 56.400 -0.120 0.000 0.819 375 E CB 0.327 30.042 29.700 0.025 0.000 0.745 375 E HN 0.522 nan 8.360 nan 0.000 0.477 376 E N 1.146 121.298 120.200 -0.080 0.000 2.085 376 E HA -0.204 4.149 4.350 0.005 0.000 0.194 376 E C 1.623 178.189 176.600 -0.057 0.000 0.994 376 E CA 1.686 58.057 56.400 -0.047 0.000 0.801 376 E CB -0.030 29.644 29.700 -0.043 0.000 0.743 376 E HN 0.370 nan 8.360 nan 0.000 0.453 377 E N -1.255 118.879 120.200 -0.109 0.000 2.204 377 E HA -0.169 4.184 4.350 0.005 0.000 0.194 377 E C 1.704 178.295 176.600 -0.015 0.000 0.989 377 E CA 0.740 57.090 56.400 -0.084 0.000 0.824 377 E CB -0.171 29.462 29.700 -0.112 0.000 0.756 377 E HN 0.359 nan 8.360 nan 0.000 0.477 378 Y N 1.211 121.486 120.300 -0.042 0.000 2.293 378 Y HA -0.093 4.460 4.550 0.005 0.000 0.291 378 Y C 1.974 177.781 175.900 -0.156 0.000 1.137 378 Y CA 0.612 58.654 58.100 -0.097 0.000 1.202 378 Y CB -0.229 38.194 38.460 -0.061 0.000 0.990 378 Y HN -0.085 nan 8.280 nan 0.000 0.537 379 K N -0.127 120.304 120.400 0.051 0.000 2.148 379 K HA -0.128 4.195 4.320 0.005 0.000 0.204 379 K C 2.151 178.718 176.600 -0.055 0.000 1.050 379 K CA 1.019 57.300 56.287 -0.010 0.000 0.942 379 K CB -0.087 32.418 32.500 0.008 0.000 0.724 379 K HN 0.305 nan 8.250 nan 0.000 0.446 380 R N 0.327 120.792 120.500 -0.057 0.000 2.073 380 R HA -0.048 4.295 4.340 0.005 0.000 0.229 380 R C 2.319 178.522 176.300 -0.161 0.000 1.120 380 R CA 0.863 56.916 56.100 -0.078 0.000 0.967 380 R CB -0.386 29.878 30.300 -0.060 0.000 0.862 380 R HN -0.024 nan 8.270 nan 0.000 0.436 381 V N 1.394 121.175 119.914 -0.220 0.000 2.295 381 V HA -0.266 3.857 4.120 0.005 0.000 0.246 381 V C 2.510 178.259 176.094 -0.575 0.000 1.049 381 V CA 2.030 64.071 62.300 -0.431 0.000 1.024 381 V CB -0.711 30.753 31.823 -0.597 0.000 0.648 381 V HN 0.404 nan 8.190 nan 0.000 0.447 382 A N -0.359 122.171 122.820 -0.483 0.000 1.908 382 A HA -0.299 4.024 4.320 0.005 0.000 0.218 382 A C 2.164 179.515 177.584 -0.388 0.000 1.181 382 A CA 2.236 53.959 52.037 -0.523 0.000 0.627 382 A CB -0.581 18.327 19.000 -0.154 0.000 0.818 382 A HN 0.555 nan 8.150 nan 0.000 0.445 383 E N -0.913 119.164 120.200 -0.204 0.000 2.085 383 E HA -0.185 4.168 4.350 0.005 0.000 0.194 383 E C 2.055 178.574 176.600 -0.135 0.000 0.994 383 E CA 1.691 58.017 56.400 -0.123 0.000 0.801 383 E CB -0.204 29.483 29.700 -0.021 0.000 0.743 383 E HN 0.481 nan 8.360 nan 0.000 0.453 384 M N -0.336 119.167 119.600 -0.163 0.000 2.123 384 M HA 0.044 4.527 4.480 0.005 0.000 0.263 384 M C 2.348 178.585 176.300 -0.105 0.000 1.069 384 M CA 1.604 56.866 55.300 -0.064 0.000 1.133 384 M CB -1.426 31.045 32.600 -0.214 0.000 1.356 384 M HN 0.214 nan 8.290 nan 0.000 0.415 385 A N -0.174 122.317 122.820 -0.548 0.000 1.902 385 A HA -0.137 4.186 4.320 0.005 0.000 0.217 385 A C 1.802 179.160 177.584 -0.377 0.000 1.181 385 A CA 1.563 53.229 52.037 -0.618 0.000 0.623 385 A CB -0.830 17.513 19.000 -1.096 0.000 0.818 385 A HN 0.405 nan 8.150 nan 0.000 0.443 386 F N -0.634 119.204 119.950 -0.186 0.000 2.698 386 F HA 0.151 4.682 4.527 0.005 0.000 0.295 386 F C 1.686 177.365 175.800 -0.201 0.000 1.124 386 F CA 0.605 58.476 58.000 -0.216 0.000 1.426 386 F CB -0.651 38.167 39.000 -0.303 0.000 1.120 386 F HN 0.214 nan 8.300 nan 0.000 0.583 387 N N -1.939 116.686 118.700 -0.126 0.000 2.282 387 N HA 0.007 4.750 4.740 0.005 0.000 0.185 387 N C 0.223 175.460 175.510 -0.454 0.000 1.099 387 N CA 0.292 53.093 53.050 -0.415 0.000 0.878 387 N CB 0.031 37.919 38.487 -0.998 0.000 0.993 387 N HN 0.136 nan 8.380 nan 0.000 0.481 388 Y N 0.438 120.760 120.300 0.036 0.000 2.720 388 Y HA 0.311 4.864 4.550 0.005 0.000 0.268 388 Y C 0.247 176.153 175.900 0.010 0.000 1.142 388 Y CA -0.568 57.576 58.100 0.073 0.000 1.193 388 Y CB -0.298 38.260 38.460 0.162 0.000 1.176 388 Y HN 0.027 nan 8.280 nan 0.000 0.542 389 N N 0.638 119.412 118.700 0.123 0.000 2.735 389 N HA -0.238 4.505 4.740 0.005 0.000 0.248 389 N C -0.948 174.609 175.510 0.077 0.000 1.083 389 N CA -0.118 52.979 53.050 0.079 0.000 0.703 389 N CB -0.981 37.509 38.487 0.006 0.000 1.005 389 N HN 0.187 nan 8.380 nan 0.000 0.550 390 F N 0.269 120.283 119.950 0.107 0.000 2.443 390 F HA 0.281 4.811 4.527 0.006 0.000 0.353 390 F C 1.557 177.497 175.800 0.233 0.000 1.101 390 F CA 0.435 58.527 58.000 0.153 0.000 1.226 390 F CB 1.052 40.139 39.000 0.146 0.000 1.140 390 F HN 0.163 nan 8.300 nan 0.000 0.557 391 A N 2.711 125.747 122.820 0.360 0.000 2.238 391 A HA 0.540 4.863 4.320 0.005 0.000 0.210 391 A C 0.881 178.643 177.584 0.296 0.000 1.179 391 A CA 0.777 52.990 52.037 0.293 0.000 0.827 391 A CB -0.545 18.558 19.000 0.173 0.000 0.856 391 A HN 0.872 nan 8.150 nan 0.000 0.488 392 G N -1.772 107.273 108.800 0.409 0.000 2.579 392 G HA2 0.457 4.421 3.960 0.005 0.000 0.292 392 G HA3 0.457 4.421 3.960 0.005 0.000 0.292 392 G C -1.738 173.440 174.900 0.464 0.000 1.484 392 G CA -0.487 44.781 45.100 0.280 0.000 0.813 392 G HN 0.458 nan 8.290 nan 0.000 0.515 393 F N 1.285 121.341 119.950 0.177 0.000 2.557 393 F HA 0.715 5.245 4.527 0.005 0.000 0.316 393 F C -0.433 175.544 175.800 0.295 0.000 1.141 393 F CA -0.563 57.571 58.000 0.224 0.000 0.922 393 F CB 2.355 41.475 39.000 0.200 0.000 1.194 393 F HN 0.448 nan 8.300 nan 0.000 0.443 394 T N 7.292 121.536 114.554 -0.516 0.000 2.771 394 T HA 0.479 4.832 4.350 0.005 0.000 0.281 394 T C -0.998 173.263 174.700 -0.731 0.000 0.982 394 T CA -0.423 61.486 62.100 -0.317 0.000 0.978 394 T CB 1.312 70.153 68.868 -0.045 0.000 0.930 394 T HN 0.579 nan 8.240 nan 0.000 0.447 395 L N 4.925 125.927 121.223 -0.369 0.000 2.276 395 L HA 0.512 4.855 4.340 0.005 0.000 0.286 395 L C -0.608 176.200 176.870 -0.103 0.000 1.061 395 L CA -0.830 53.900 54.840 -0.184 0.000 0.807 395 L CB 0.738 42.811 42.059 0.024 0.000 1.177 395 L HN 0.451 nan 8.230 nan 0.000 0.429 396 L N 6.840 128.041 121.223 -0.037 0.000 2.257 396 L HA 0.606 4.950 4.340 0.005 0.000 0.290 396 L C -0.666 176.221 176.870 0.028 0.000 1.044 396 L CA 0.021 54.855 54.840 -0.010 0.000 0.810 396 L CB 0.500 42.561 42.059 0.002 0.000 1.193 396 L HN 0.932 nan 8.230 nan 0.000 0.425 397 R N 3.445 123.955 120.500 0.016 0.000 2.734 397 R HA 0.165 4.508 4.340 0.005 0.000 0.271 397 R C 0.186 176.490 176.300 0.006 0.000 1.021 397 R CA -0.550 55.556 56.100 0.010 0.000 0.893 397 R CB 0.936 31.256 30.300 0.034 0.000 1.244 397 R HN 0.510 nan 8.270 nan 0.000 0.464 398 Y N 1.731 121.948 120.300 -0.140 0.000 1.987 398 Y HA -0.471 4.082 4.550 0.005 0.000 0.222 398 Y C 1.706 177.454 175.900 -0.253 0.000 1.222 398 Y CA 3.155 61.145 58.100 -0.184 0.000 1.007 398 Y CB -0.169 38.229 38.460 -0.103 0.000 0.811 398 Y HN 0.742 nan 8.280 nan 0.000 0.530 399 Q N 0.056 119.825 119.800 -0.052 0.000 2.297 399 Q HA -0.169 4.175 4.340 0.005 0.000 0.208 399 Q C 1.631 177.481 176.000 -0.251 0.000 0.981 399 Q CA 1.649 57.239 55.803 -0.356 0.000 0.876 399 Q CB -0.319 28.376 28.738 -0.071 0.000 0.921 399 Q HN 0.584 nan 8.270 nan 0.000 0.446 400 D N -0.491 119.852 120.400 -0.096 0.000 2.178 400 D HA -0.105 4.538 4.640 0.005 0.000 0.202 400 D C 1.758 178.059 176.300 0.001 0.000 0.974 400 D CA 1.613 55.608 54.000 -0.008 0.000 0.841 400 D CB 0.154 40.976 40.800 0.036 0.000 0.953 400 D HN 0.381 nan 8.370 nan 0.000 0.478 401 V N -2.677 117.192 119.914 -0.074 0.000 3.455 401 V HA 0.164 4.287 4.120 0.005 0.000 0.250 401 V C 2.030 178.094 176.094 -0.050 0.000 1.230 401 V CA 0.076 62.362 62.300 -0.023 0.000 1.105 401 V CB -0.108 31.680 31.823 -0.059 0.000 0.850 401 V HN -0.113 nan 8.190 nan 0.000 0.461 402 M N 0.528 119.970 119.600 -0.264 0.000 2.296 402 M HA 0.123 4.606 4.480 0.005 0.000 0.265 402 M C 1.185 177.473 176.300 -0.020 0.000 1.064 402 M CA 1.716 56.867 55.300 -0.248 0.000 1.109 402 M CB -0.370 31.788 32.600 -0.736 0.000 1.396 402 M HN 0.519 nan 8.290 nan 0.000 0.430 403 Y N -1.446 118.887 120.300 0.055 0.000 2.720 403 Y HA 0.440 4.994 4.550 0.006 0.000 0.277 403 Y C -0.230 175.715 175.900 0.075 0.000 1.144 403 Y CA -1.137 57.001 58.100 0.063 0.000 1.221 403 Y CB -0.691 37.803 38.460 0.057 0.000 1.163 403 Y HN 0.207 nan 8.280 nan 0.000 0.537 404 N N 0.106 118.930 118.700 0.208 0.000 2.621 404 N HA 0.168 4.911 4.740 0.005 0.000 0.271 404 N C -0.199 175.429 175.510 0.197 0.000 1.181 404 N CA -0.085 53.070 53.050 0.175 0.000 0.805 404 N CB 0.456 39.030 38.487 0.146 0.000 1.351 404 N HN 0.122 nan 8.380 nan 0.000 0.539 405 N N 0.137 118.958 118.700 0.202 0.000 2.381 405 N HA -0.150 4.593 4.740 0.005 0.000 0.182 405 N C 1.616 177.249 175.510 0.206 0.000 1.025 405 N CA 1.041 54.241 53.050 0.250 0.000 0.888 405 N CB 0.214 38.828 38.487 0.211 0.000 0.965 405 N HN 0.517 nan 8.380 nan 0.000 0.438 406 S N 0.514 116.310 115.700 0.161 0.000 2.395 406 S HA 0.008 4.482 4.470 0.005 0.000 0.225 406 S C 1.838 176.542 174.600 0.174 0.000 1.027 406 S CA 0.265 58.551 58.200 0.144 0.000 0.965 406 S CB -0.299 62.966 63.200 0.108 0.000 0.812 406 S HN 0.069 nan 8.310 nan 0.000 0.482 407 L N 1.124 122.462 121.223 0.192 0.000 2.056 407 L HA 0.190 4.534 4.340 0.005 0.000 0.207 407 L C 2.619 179.687 176.870 0.329 0.000 1.078 407 L CA 1.895 56.900 54.840 0.274 0.000 0.749 407 L CB -1.071 41.130 42.059 0.235 0.000 0.901 407 L HN 0.417 nan 8.230 nan 0.000 0.433 408 M N -0.728 119.015 119.600 0.237 0.000 2.149 408 M HA -0.087 4.396 4.480 0.005 0.000 0.261 408 M C 1.986 178.374 176.300 0.147 0.000 1.064 408 M CA 1.997 57.402 55.300 0.175 0.000 1.102 408 M CB -1.135 31.561 32.600 0.161 0.000 1.369 408 M HN 0.177 nan 8.290 nan 0.000 0.408 409 G N -0.551 108.346 108.800 0.161 0.000 2.403 409 G HA2 -0.160 3.803 3.960 0.005 0.000 0.216 409 G HA3 -0.160 3.803 3.960 0.005 0.000 0.216 409 G C 1.655 176.616 174.900 0.101 0.000 1.154 409 G CA 0.613 45.782 45.100 0.116 0.000 0.784 409 G HN 0.509 nan 8.290 nan 0.000 0.538 410 K N -0.645 119.853 120.400 0.165 0.000 2.103 410 K HA 0.064 4.388 4.320 0.005 0.000 0.204 410 K C 2.058 178.689 176.600 0.052 0.000 1.052 410 K CA 0.669 57.059 56.287 0.171 0.000 0.945 410 K CB -0.231 32.457 32.500 0.314 0.000 0.722 410 K HN 0.315 nan 8.250 nan 0.000 0.443 411 F N 2.481 122.338 119.950 -0.155 0.000 2.113 411 F HA -0.183 4.347 4.527 0.006 0.000 0.297 411 F C 2.308 177.920 175.800 -0.313 0.000 1.103 411 F CA 1.522 59.227 58.000 -0.492 0.000 1.248 411 F CB -0.014 38.729 39.000 -0.429 0.000 0.999 411 F HN -0.175 nan 8.300 nan 0.000 0.475 412 K N 0.122 120.518 120.400 -0.007 0.000 2.044 412 K HA -0.289 4.034 4.320 0.005 0.000 0.210 412 K C 1.907 178.396 176.600 -0.186 0.000 1.049 412 K CA 2.237 58.462 56.287 -0.104 0.000 0.927 412 K CB -0.602 31.853 32.500 -0.075 0.000 0.713 412 K HN 0.354 nan 8.250 nan 0.000 0.443 413 D N -0.112 120.205 120.400 -0.138 0.000 2.084 413 D HA -0.146 4.497 4.640 0.005 0.000 0.194 413 D C 1.879 178.070 176.300 -0.181 0.000 0.990 413 D CA 0.986 54.910 54.000 -0.126 0.000 0.826 413 D CB 0.102 40.866 40.800 -0.061 0.000 0.971 413 D HN 0.084 nan 8.370 nan 0.000 0.453 414 L N -0.271 120.814 121.223 -0.230 0.000 2.127 414 L HA 0.063 4.406 4.340 0.005 0.000 0.203 414 L C 1.825 178.513 176.870 -0.304 0.000 1.080 414 L CA 1.062 55.761 54.840 -0.236 0.000 0.768 414 L CB -0.640 41.304 42.059 -0.191 0.000 0.924 414 L HN 0.223 nan 8.230 nan 0.000 0.444 415 L N -1.739 119.102 121.223 -0.637 0.000 2.749 415 L HA 0.348 4.691 4.340 0.005 0.000 0.242 415 L C 1.537 178.088 176.870 -0.532 0.000 1.103 415 L CA 0.472 54.910 54.840 -0.671 0.000 0.906 415 L CB -0.832 40.477 42.059 -1.250 0.000 1.228 415 L HN 0.207 nan 8.230 nan 0.000 0.517 416 G N 0.401 108.863 108.800 -0.563 0.000 3.581 416 G HA2 0.333 4.297 3.960 0.005 0.000 0.255 416 G HA3 0.333 4.297 3.960 0.005 0.000 0.255 416 G C -0.121 174.696 174.900 -0.138 0.000 1.121 416 G CA 0.006 44.954 45.100 -0.254 0.000 1.739 416 G HN -0.033 nan 8.290 nan 0.000 0.646 417 V N 0.431 120.321 119.914 -0.040 0.000 2.644 417 V HA 0.423 4.546 4.120 0.005 0.000 0.295 417 V C 0.367 176.471 176.094 0.017 0.000 1.053 417 V CA -0.158 62.108 62.300 -0.057 0.000 0.987 417 V CB 1.941 33.655 31.823 -0.182 0.000 1.006 417 V HN 0.284 nan 8.190 nan 0.000 0.472 418 T N 7.023 121.544 114.554 -0.056 0.000 2.770 418 T HA 0.378 4.731 4.350 0.005 0.000 0.297 418 T C -2.593 172.062 174.700 -0.075 0.000 0.997 418 T CA -0.936 61.137 62.100 -0.046 0.000 0.949 418 T CB 1.365 70.196 68.868 -0.061 0.000 0.941 418 T HN 0.525 nan 8.240 nan 0.000 0.457 419 P HA 0.341 nan 4.420 nan 0.000 0.276 419 P C -0.851 176.398 177.300 -0.084 0.000 1.230 419 P CA -0.370 62.678 63.100 -0.087 0.000 0.776 419 P CB 1.264 32.936 31.700 -0.046 0.000 0.888 420 V N 4.976 124.825 119.914 -0.108 0.000 2.760 420 V HA 0.446 4.569 4.120 0.005 0.000 0.309 420 V C -0.433 175.607 176.094 -0.090 0.000 1.077 420 V CA -1.173 61.069 62.300 -0.096 0.000 0.910 420 V CB 2.153 33.904 31.823 -0.119 0.000 1.008 420 V HN 0.453 nan 8.190 nan 0.000 0.424 421 M N 6.024 125.589 119.600 -0.059 0.000 2.228 421 M HA 0.476 4.960 4.480 0.005 0.000 0.351 421 M C -0.402 175.887 176.300 -0.018 0.000 1.233 421 M CA 0.864 56.142 55.300 -0.037 0.000 1.129 421 M CB 0.521 33.107 32.600 -0.024 0.000 1.604 421 M HN 0.726 nan 8.290 nan 0.000 0.457 422 Q N 2.350 122.160 119.800 0.017 0.000 2.456 422 Q HA 0.499 4.842 4.340 0.005 0.000 0.284 422 Q C -1.240 174.828 176.000 0.113 0.000 1.061 422 Q CA -0.609 55.256 55.803 0.103 0.000 0.799 422 Q CB 2.182 31.030 28.738 0.184 0.000 1.445 422 Q HN 0.671 nan 8.270 nan 0.000 0.411 423 T N 1.700 116.345 114.554 0.153 0.000 2.749 423 T HA 0.515 4.869 4.350 0.005 0.000 0.287 423 T C 0.134 174.895 174.700 0.100 0.000 0.970 423 T CA -0.475 61.685 62.100 0.099 0.000 0.980 423 T CB 0.434 69.348 68.868 0.077 0.000 0.924 423 T HN 0.238 nan 8.240 nan 0.000 0.456 424 I N 3.924 124.529 120.570 0.059 0.000 2.359 424 I HA 0.451 4.624 4.170 0.005 0.000 0.294 424 I C -0.142 176.025 176.117 0.083 0.000 0.987 424 I CA -0.877 60.443 61.300 0.034 0.000 1.225 424 I CB 1.408 39.373 38.000 -0.059 0.000 1.366 424 I HN 0.323 nan 8.210 nan 0.000 0.466 425 V N 7.019 127.001 119.914 0.114 0.000 2.540 425 V HA 0.517 4.640 4.120 0.005 0.000 0.302 425 V C -0.189 176.012 176.094 0.179 0.000 1.035 425 V CA -0.694 61.684 62.300 0.129 0.000 0.873 425 V CB 2.593 34.468 31.823 0.086 0.000 0.992 425 V HN 0.435 nan 8.190 nan 0.000 0.428 426 V N 4.875 124.923 119.914 0.222 0.000 2.483 426 V HA 0.509 4.632 4.120 0.005 0.000 0.297 426 V C -0.088 176.166 176.094 0.267 0.000 1.027 426 V CA -0.916 61.543 62.300 0.264 0.000 0.855 426 V CB 1.759 33.771 31.823 0.315 0.000 0.995 426 V HN 0.801 nan 8.190 nan 0.000 0.424 427 K N 2.690 123.229 120.400 0.233 0.000 2.123 427 K HA 0.503 4.827 4.320 0.005 0.000 0.248 427 K C 0.197 176.930 176.600 0.221 0.000 0.969 427 K CA -0.742 55.666 56.287 0.202 0.000 0.882 427 K CB 0.824 33.409 32.500 0.142 0.000 1.080 427 K HN 0.717 nan 8.250 nan 0.000 0.441 428 N N -0.510 118.290 118.700 0.167 0.000 2.747 428 N HA -0.157 4.586 4.740 0.005 0.000 0.249 428 N C -0.746 174.774 175.510 0.016 0.000 1.107 428 N CA 0.460 53.583 53.050 0.121 0.000 0.707 428 N CB -1.628 36.950 38.487 0.151 0.000 1.054 428 N HN 0.174 nan 8.380 nan 0.000 0.555 429 V N 2.097 121.965 119.914 -0.077 0.000 2.508 429 V HA 0.145 4.268 4.120 0.005 0.000 0.281 429 V C -1.065 174.749 176.094 -0.467 0.000 1.041 429 V CA -0.760 61.205 62.300 -0.560 0.000 1.016 429 V CB 1.005 32.533 31.823 -0.492 0.000 0.984 429 V HN 0.086 nan 8.190 nan 0.000 0.478 430 P HA 0.120 nan 4.420 nan 0.000 0.225 430 P C 0.093 177.225 177.300 -0.281 0.000 1.813 430 P CA -0.101 62.803 63.100 -0.326 0.000 1.013 430 P CB 0.003 31.548 31.700 -0.260 0.000 1.961 431 T N 1.021 115.439 114.554 -0.227 0.000 2.869 431 T HA 0.296 4.649 4.350 0.005 0.000 0.295 431 T C 0.012 174.651 174.700 -0.103 0.000 0.987 431 T CA 0.614 62.611 62.100 -0.171 0.000 1.109 431 T CB 0.511 69.345 68.868 -0.058 0.000 0.932 431 T HN 0.136 nan 8.240 nan 0.000 0.518 432 T N 2.889 117.389 114.554 -0.091 0.000 2.916 432 T HA 0.491 4.844 4.350 0.005 0.000 0.292 432 T C -0.183 174.486 174.700 -0.052 0.000 1.055 432 T CA -0.755 61.307 62.100 -0.064 0.000 1.009 432 T CB 0.813 69.650 68.868 -0.052 0.000 1.118 432 T HN 0.539 nan 8.240 nan 0.000 0.497 433 I N 3.286 123.829 120.570 -0.044 0.000 3.015 433 I HA 0.260 4.434 4.170 0.005 0.000 0.309 433 I C 1.337 177.442 176.117 -0.019 0.000 1.229 433 I CA 2.286 63.567 61.300 -0.033 0.000 1.430 433 I CB -0.217 37.766 38.000 -0.029 0.000 1.347 433 I HN 0.967 nan 8.210 nan 0.000 0.544 434 G N 4.466 113.262 108.800 -0.007 0.000 2.232 434 G HA2 -0.214 3.749 3.960 0.005 0.000 0.226 434 G HA3 -0.214 3.749 3.960 0.005 0.000 0.226 434 G C 0.113 175.016 174.900 0.005 0.000 0.996 434 G CA 0.064 45.167 45.100 0.004 0.000 0.626 434 G HN 0.635 nan 8.290 nan 0.000 0.509 435 D N 1.341 121.732 120.400 -0.015 0.000 2.341 435 D HA 0.560 5.204 4.640 0.005 0.000 0.245 435 D C 0.265 176.534 176.300 -0.051 0.000 1.106 435 D CA 0.811 54.777 54.000 -0.057 0.000 0.905 435 D CB 1.245 41.973 40.800 -0.121 0.000 1.202 435 D HN 0.152 nan 8.370 nan 0.000 0.426 436 T N 0.372 114.849 114.554 -0.128 0.000 2.886 436 T HA 0.393 4.747 4.350 0.005 0.000 0.292 436 T C -0.209 174.228 174.700 -0.437 0.000 1.012 436 T CA -0.680 61.298 62.100 -0.202 0.000 0.982 436 T CB 1.731 70.603 68.868 0.006 0.000 1.018 436 T HN -0.026 nan 8.240 nan 0.000 0.451 437 V N 3.579 122.966 119.914 -0.879 0.000 2.427 437 V HA 0.549 4.672 4.120 0.005 0.000 0.286 437 V C -1.087 174.674 176.094 -0.554 0.000 1.034 437 V CA -0.576 61.273 62.300 -0.752 0.000 0.893 437 V CB 0.648 31.811 31.823 -1.100 0.000 0.982 437 V HN 0.780 nan 8.190 nan 0.000 0.452 438 Y N 4.138 123.989 120.300 -0.750 0.000 2.633 438 Y HA 0.759 5.312 4.550 0.005 0.000 0.339 438 Y C 0.159 175.734 175.900 -0.541 0.000 1.045 438 Y CA -1.196 56.490 58.100 -0.688 0.000 1.098 438 Y CB 1.957 39.838 38.460 -0.965 0.000 1.296 438 Y HN 0.587 nan 8.280 nan 0.000 0.494 439 I N -0.934 119.633 120.570 -0.006 0.000 2.647 439 I HA 0.858 5.031 4.170 0.005 0.000 0.295 439 I C -0.759 175.536 176.117 0.296 0.000 1.078 439 I CA -0.617 60.791 61.300 0.180 0.000 1.048 439 I CB 2.345 40.409 38.000 0.107 0.000 1.239 439 I HN 0.530 nan 8.210 nan 0.000 0.421 440 T N 2.646 117.455 114.554 0.425 0.000 2.883 440 T HA 0.900 5.254 4.350 0.005 0.000 0.296 440 T C -0.503 174.204 174.700 0.011 0.000 1.117 440 T CA -0.175 62.097 62.100 0.287 0.000 1.006 440 T CB 1.948 71.096 68.868 0.467 0.000 1.191 440 T HN 1.200 nan 8.240 nan 0.000 0.508 441 G N 0.665 109.203 108.800 -0.437 0.000 2.682 441 G HA2 0.306 4.269 3.960 0.005 0.000 0.303 441 G HA3 0.306 4.269 3.960 0.005 0.000 0.303 441 G C 0.392 174.470 174.900 -1.370 0.000 1.341 441 G CA -0.018 44.447 45.100 -1.059 0.000 0.784 441 G HN 0.846 nan 8.290 nan 0.000 0.497 442 N N -1.150 116.932 118.700 -1.031 0.000 2.270 442 N HA -0.000 4.743 4.740 0.005 0.000 0.181 442 N C 0.968 176.327 175.510 -0.251 0.000 1.016 442 N CA 0.149 52.862 53.050 -0.562 0.000 0.870 442 N CB 0.312 38.766 38.487 -0.055 0.000 0.979 442 N HN 0.229 nan 8.380 nan 0.000 0.431 443 R N -0.124 120.253 120.500 -0.206 0.000 2.577 443 R HA 0.328 4.671 4.340 0.005 0.000 0.269 443 R C 0.940 177.162 176.300 -0.131 0.000 1.084 443 R CA 0.089 56.105 56.100 -0.140 0.000 1.163 443 R CB 0.719 30.926 30.300 -0.156 0.000 1.100 443 R HN 0.188 nan 8.270 nan 0.000 0.547 444 A N 1.682 124.457 122.820 -0.074 0.000 2.070 444 A HA -0.140 4.183 4.320 0.005 0.000 0.220 444 A C 1.327 178.877 177.584 -0.056 0.000 1.159 444 A CA 1.250 53.272 52.037 -0.024 0.000 0.656 444 A CB -0.193 18.855 19.000 0.080 0.000 0.800 444 A HN 0.751 nan 8.150 nan 0.000 0.453 445 E N -0.013 120.080 120.200 -0.177 0.000 2.511 445 E HA 0.023 4.376 4.350 0.005 0.000 0.196 445 E C 0.995 177.483 176.600 -0.186 0.000 1.066 445 E CA 0.363 56.610 56.400 -0.255 0.000 0.871 445 E CB -0.318 29.068 29.700 -0.522 0.000 0.863 445 E HN 0.641 nan 8.360 nan 0.000 0.520 446 L N -0.266 120.861 121.223 -0.161 0.000 2.808 446 L HA 0.333 4.677 4.340 0.005 0.000 0.246 446 L C 1.066 177.893 176.870 -0.071 0.000 1.153 446 L CA 0.217 54.976 54.840 -0.134 0.000 0.956 446 L CB 0.490 42.438 42.059 -0.185 0.000 1.270 446 L HN 0.269 nan 8.230 nan 0.000 0.528 447 G N -0.810 107.965 108.800 -0.042 0.000 2.176 447 G HA2 -0.316 3.648 3.960 0.005 0.000 0.253 447 G HA3 -0.316 3.648 3.960 0.005 0.000 0.253 447 G C 0.568 175.543 174.900 0.124 0.000 0.979 447 G CA 0.136 45.293 45.100 0.094 0.000 0.641 447 G HN 0.219 nan 8.290 nan 0.000 0.530 448 S N -1.635 114.047 115.700 -0.030 0.000 3.628 448 S HA -0.268 4.205 4.470 0.005 0.000 0.373 448 S C 1.016 175.684 174.600 0.113 0.000 0.968 448 S CA 1.596 59.778 58.200 -0.029 0.000 1.215 448 S CB -2.010 61.240 63.200 0.083 0.000 0.912 448 S HN 1.805 nan 8.310 nan 0.000 0.495 449 W N -1.356 120.022 121.300 0.131 0.000 3.520 449 W HA -0.222 4.441 4.660 0.005 0.000 0.305 449 W C 0.276 176.863 176.519 0.113 0.000 1.150 449 W CA 0.634 58.055 57.345 0.126 0.000 0.656 449 W CB -1.369 28.120 29.460 0.049 0.000 2.198 449 W HN 0.642 nan 8.180 nan 0.000 1.417 450 D N 0.794 121.359 120.400 0.276 0.000 2.264 450 D HA 0.177 4.820 4.640 0.005 0.000 0.250 450 D C 1.323 177.690 176.300 0.111 0.000 1.113 450 D CA 1.124 55.217 54.000 0.154 0.000 0.871 450 D CB 1.289 42.155 40.800 0.110 0.000 1.167 450 D HN 0.085 nan 8.370 nan 0.000 0.447 451 T N 0.497 115.046 114.554 -0.009 0.000 3.044 451 T HA 0.105 4.458 4.350 0.005 0.000 0.260 451 T C 1.125 175.772 174.700 -0.088 0.000 1.019 451 T CA -0.153 61.874 62.100 -0.121 0.000 0.921 451 T CB 0.413 69.013 68.868 -0.448 0.000 1.053 451 T HN 0.299 nan 8.240 nan 0.000 0.533 452 K N 1.080 121.424 120.400 -0.095 0.000 2.225 452 K HA 0.281 4.604 4.320 0.005 0.000 0.204 452 K C 2.067 178.598 176.600 -0.114 0.000 1.047 452 K CA 0.266 56.489 56.287 -0.107 0.000 0.970 452 K CB -0.063 32.377 32.500 -0.101 0.000 0.939 452 K HN 0.255 nan 8.250 nan 0.000 0.472 453 Q N -0.235 119.446 119.800 -0.197 0.000 2.259 453 Q HA 0.063 4.406 4.340 0.005 0.000 0.201 453 Q C 0.956 176.939 176.000 -0.029 0.000 0.938 453 Q CA 0.880 56.551 55.803 -0.221 0.000 0.872 453 Q CB 0.411 28.843 28.738 -0.511 0.000 0.971 453 Q HN 0.309 nan 8.270 nan 0.000 0.494 454 Y N 0.014 120.324 120.300 0.017 0.000 2.507 454 Y HA 0.253 4.807 4.550 0.005 0.000 0.254 454 Y C -1.888 174.055 175.900 0.072 0.000 1.171 454 Y CA -2.618 55.493 58.100 0.018 0.000 1.238 454 Y CB -0.823 37.640 38.460 0.006 0.000 1.148 454 Y HN 0.078 nan 8.280 nan 0.000 0.525 455 P HA 0.104 nan 4.420 nan 0.000 0.272 455 P C -0.102 177.385 177.300 0.312 0.000 1.230 455 P CA 0.187 63.479 63.100 0.320 0.000 0.788 455 P CB 1.758 33.700 31.700 0.403 0.000 0.949 456 I N 1.174 121.872 120.570 0.214 0.000 2.321 456 I HA 0.229 4.402 4.170 0.005 0.000 0.291 456 I C 1.099 177.168 176.117 -0.080 0.000 0.998 456 I CA -0.653 60.689 61.300 0.071 0.000 1.227 456 I CB 0.956 38.961 38.000 0.009 0.000 1.368 456 I HN 0.363 nan 8.210 nan 0.000 0.466 457 Q N 4.896 124.523 119.800 -0.288 0.000 2.352 457 Q HA 0.306 4.649 4.340 0.005 0.000 0.260 457 Q C -1.171 174.527 176.000 -0.503 0.000 0.976 457 Q CA -0.337 55.036 55.803 -0.717 0.000 0.881 457 Q CB 0.999 29.275 28.738 -0.770 0.000 1.235 457 Q HN 0.453 nan 8.270 nan 0.000 0.419 458 L N 3.284 124.211 121.223 -0.493 0.000 2.298 458 L HA 0.523 4.867 4.340 0.005 0.000 0.268 458 L C -1.303 175.391 176.870 -0.292 0.000 1.010 458 L CA -0.522 54.209 54.840 -0.182 0.000 0.812 458 L CB 1.311 43.392 42.059 0.037 0.000 1.331 458 L HN 0.615 nan 8.230 nan 0.000 0.450 459 Y N -0.587 119.816 120.300 0.172 0.000 2.406 459 Y HA 0.337 4.890 4.550 0.005 0.000 0.340 459 Y C -0.744 175.008 175.900 -0.247 0.000 0.975 459 Y CA -0.784 57.326 58.100 0.018 0.000 1.056 459 Y CB 1.230 39.654 38.460 -0.060 0.000 1.210 459 Y HN 0.346 nan 8.280 nan 0.000 0.448 460 Y N 3.417 123.227 120.300 -0.817 0.000 2.610 460 Y HA 0.121 4.675 4.550 0.006 0.000 0.332 460 Y C 0.002 175.614 175.900 -0.480 0.000 1.201 460 Y CA -0.024 57.386 58.100 -1.150 0.000 1.465 460 Y CB 0.496 38.091 38.460 -1.441 0.000 1.283 460 Y HN 0.580 nan 8.280 nan 0.000 0.563 461 D N 3.705 123.464 120.400 -1.069 0.000 2.441 461 D HA 0.099 4.743 4.640 0.005 0.000 0.231 461 D C 0.600 176.271 176.300 -1.048 0.000 1.073 461 D CA 0.036 53.605 54.000 -0.717 0.000 0.850 461 D CB 1.073 41.627 40.800 -0.410 0.000 1.062 461 D HN 0.653 nan 8.370 nan 0.000 0.524 462 S N 2.917 118.200 115.700 -0.695 0.000 2.481 462 S HA -0.121 4.353 4.470 0.005 0.000 0.231 462 S C 1.392 175.920 174.600 -0.119 0.000 0.996 462 S CA 0.701 58.680 58.200 -0.369 0.000 0.942 462 S CB -0.395 62.813 63.200 0.013 0.000 0.768 462 S HN 0.614 nan 8.310 nan 0.000 0.520 463 H N 1.382 120.304 119.070 -0.247 0.000 2.384 463 H HA 0.085 4.644 4.556 0.005 0.000 0.300 463 H C 2.143 177.391 175.328 -0.135 0.000 1.057 463 H CA 1.341 57.300 56.048 -0.148 0.000 1.370 463 H CB 0.093 29.782 29.762 -0.121 0.000 1.417 463 H HN 0.692 nan 8.280 nan 0.000 0.527 464 S N 0.203 115.871 115.700 -0.053 0.000 2.539 464 S HA -0.021 4.452 4.470 0.005 0.000 0.221 464 S C 0.547 175.101 174.600 -0.078 0.000 0.987 464 S CA 0.060 58.228 58.200 -0.053 0.000 0.929 464 S CB 0.018 63.191 63.200 -0.046 0.000 0.832 464 S HN 0.391 nan 8.310 nan 0.000 0.492 465 N N 2.382 120.974 118.700 -0.179 0.000 2.696 465 N HA -0.157 4.586 4.740 0.005 0.000 0.256 465 N C -1.211 174.303 175.510 0.005 0.000 1.031 465 N CA 1.303 54.279 53.050 -0.122 0.000 0.730 465 N CB -1.628 36.902 38.487 0.071 0.000 0.894 465 N HN 0.875 nan 8.380 nan 0.000 0.544 466 D N -1.660 118.655 120.400 -0.142 0.000 2.610 466 D HA 0.655 5.299 4.640 0.005 0.000 0.271 466 D C -0.928 175.359 176.300 -0.021 0.000 1.174 466 D CA -0.623 53.419 54.000 0.070 0.000 0.949 466 D CB 0.008 40.853 40.800 0.075 0.000 1.430 466 D HN 0.149 nan 8.370 nan 0.000 0.467 467 W N 0.025 121.370 121.300 0.075 0.000 2.573 467 W HA 0.646 5.309 4.660 0.005 0.000 0.326 467 W C 0.405 176.954 176.519 0.050 0.000 1.049 467 W CA -0.540 56.851 57.345 0.078 0.000 1.220 467 W CB 1.681 31.186 29.460 0.075 0.000 1.373 467 W HN 0.556 nan 8.180 nan 0.000 0.507 468 R N 1.889 122.522 120.500 0.222 0.000 2.766 468 R HA 0.983 5.326 4.340 0.005 0.000 0.270 468 R C -0.647 175.762 176.300 0.182 0.000 1.035 468 R CA -1.381 54.814 56.100 0.158 0.000 0.911 468 R CB 1.700 32.045 30.300 0.075 0.000 1.243 468 R HN 0.672 nan 8.270 nan 0.000 0.460 469 G N 0.141 109.019 108.800 0.130 0.000 2.443 469 G HA2 0.161 4.124 3.960 0.005 0.000 0.303 469 G HA3 0.161 4.124 3.960 0.005 0.000 0.303 469 G C -1.902 173.040 174.900 0.071 0.000 1.613 469 G CA -1.039 44.146 45.100 0.141 0.000 0.879 469 G HN 0.556 nan 8.290 nan 0.000 0.632 470 N N 0.272 118.999 118.700 0.044 0.000 2.408 470 N HA 0.430 5.173 4.740 0.005 0.000 0.257 470 N C -0.313 175.207 175.510 0.017 0.000 1.064 470 N CA -0.327 52.735 53.050 0.021 0.000 0.952 470 N CB 1.948 40.434 38.487 -0.002 0.000 1.093 470 N HN 0.228 nan 8.380 nan 0.000 0.490 471 V N 2.914 122.830 119.914 0.003 0.000 2.513 471 V HA 0.274 4.398 4.120 0.005 0.000 0.299 471 V C 0.300 176.367 176.094 -0.046 0.000 1.035 471 V CA -0.862 61.423 62.300 -0.026 0.000 0.889 471 V CB 1.986 33.777 31.823 -0.053 0.000 0.988 471 V HN 0.273 nan 8.190 nan 0.000 0.440 472 V N 6.341 126.217 119.914 -0.063 0.000 2.461 472 V HA 0.412 4.536 4.120 0.005 0.000 0.275 472 V C 0.007 176.019 176.094 -0.136 0.000 1.047 472 V CA -0.103 62.145 62.300 -0.086 0.000 0.955 472 V CB 0.959 32.739 31.823 -0.072 0.000 0.988 472 V HN 0.588 nan 8.190 nan 0.000 0.471 473 L N 6.660 127.789 121.223 -0.156 0.000 2.323 473 L HA 0.574 4.917 4.340 0.005 0.000 0.265 473 L C -2.374 174.352 176.870 -0.240 0.000 1.012 473 L CA -2.102 52.616 54.840 -0.203 0.000 0.820 473 L CB 3.019 44.971 42.059 -0.180 0.000 1.334 473 L HN 0.398 nan 8.230 nan 0.000 0.427 474 P HA 0.104 nan 4.420 nan 0.000 0.275 474 P C -0.576 176.585 177.300 -0.232 0.000 1.276 474 P CA -0.172 62.759 63.100 -0.281 0.000 0.782 474 P CB 0.893 32.392 31.700 -0.334 0.000 0.851 475 A N 4.880 127.578 122.820 -0.203 0.000 2.540 475 A HA 0.043 4.367 4.320 0.005 0.000 0.239 475 A C 1.052 178.531 177.584 -0.175 0.000 1.061 475 A CA -0.114 51.805 52.037 -0.197 0.000 0.758 475 A CB -0.598 18.310 19.000 -0.153 0.000 0.991 475 A HN 0.748 nan 8.150 nan 0.000 0.502 476 E N 0.478 120.567 120.200 -0.184 0.000 2.199 476 E HA -0.238 4.115 4.350 0.005 0.000 0.208 476 E C -0.663 175.868 176.600 -0.115 0.000 1.310 476 E CA 0.711 57.025 56.400 -0.143 0.000 0.709 476 E CB -1.472 28.165 29.700 -0.105 0.000 1.127 476 E HN 0.528 nan 8.360 nan 0.000 0.354 477 R N 0.963 121.387 120.500 -0.127 0.000 2.744 477 R HA 0.400 4.743 4.340 0.005 0.000 0.279 477 R C -0.247 176.014 176.300 -0.065 0.000 0.977 477 R CA -1.122 54.920 56.100 -0.098 0.000 0.906 477 R CB 1.149 31.372 30.300 -0.129 0.000 1.197 477 R HN 0.107 nan 8.270 nan 0.000 0.463 478 N N 2.586 121.273 118.700 -0.022 0.000 2.488 478 N HA 0.374 5.117 4.740 0.005 0.000 0.274 478 N C 0.145 175.680 175.510 0.042 0.000 1.111 478 N CA -0.131 52.938 53.050 0.031 0.000 0.974 478 N CB 0.982 39.495 38.487 0.042 0.000 1.089 478 N HN 0.484 nan 8.380 nan 0.000 0.465 479 I N -2.297 118.338 120.570 0.108 0.000 2.828 479 I HA 0.600 4.773 4.170 0.005 0.000 0.302 479 I C -0.567 175.670 176.117 0.200 0.000 1.101 479 I CA -0.889 60.483 61.300 0.119 0.000 1.031 479 I CB 2.487 40.560 38.000 0.123 0.000 1.231 479 I HN 0.189 nan 8.210 nan 0.000 0.427 480 E N 3.951 124.247 120.200 0.160 0.000 2.266 480 E HA 0.706 5.059 4.350 0.005 0.000 0.268 480 E C -1.621 175.078 176.600 0.164 0.000 0.879 480 E CA -0.639 55.857 56.400 0.160 0.000 0.762 480 E CB 2.811 32.637 29.700 0.210 0.000 1.199 480 E HN 0.598 nan 8.360 nan 0.000 0.422 481 F N -0.884 119.097 119.950 0.052 0.000 2.741 481 F HA 0.666 5.196 4.527 0.005 0.000 0.313 481 F C -1.568 174.381 175.800 0.247 0.000 1.153 481 F CA -1.103 56.907 58.000 0.017 0.000 0.931 481 F CB 1.427 40.391 39.000 -0.060 0.000 1.335 481 F HN 0.133 nan 8.300 nan 0.000 0.460 482 K N 1.151 121.872 120.400 0.534 0.000 2.523 482 K HA 0.777 5.101 4.320 0.005 0.000 0.257 482 K C -1.300 175.637 176.600 0.561 0.000 0.932 482 K CA -1.056 55.509 56.287 0.464 0.000 0.812 482 K CB 2.676 35.520 32.500 0.573 0.000 1.326 482 K HN 0.983 nan 8.250 nan 0.000 0.433 483 A N 2.049 125.101 122.820 0.387 0.000 2.279 483 A HA 0.854 5.177 4.320 0.005 0.000 0.303 483 A C -0.809 176.978 177.584 0.339 0.000 1.108 483 A CA -0.344 51.891 52.037 0.330 0.000 0.830 483 A CB 0.032 19.219 19.000 0.312 0.000 1.106 483 A HN 0.633 nan 8.150 nan 0.000 0.493 484 F N -1.212 118.771 119.950 0.054 0.000 2.668 484 F HA 0.738 5.268 4.527 0.005 0.000 0.309 484 F C -1.180 174.585 175.800 -0.058 0.000 1.117 484 F CA -1.359 56.572 58.000 -0.116 0.000 0.951 484 F CB 0.902 39.380 39.000 -0.869 0.000 1.323 484 F HN 0.392 nan 8.300 nan 0.000 0.451 485 I N 2.365 122.974 120.570 0.065 0.000 2.385 485 I HA 0.391 4.565 4.170 0.005 0.000 0.294 485 I C -0.383 175.711 176.117 -0.039 0.000 0.988 485 I CA -0.739 60.488 61.300 -0.122 0.000 1.265 485 I CB 1.802 39.720 38.000 -0.137 0.000 1.388 485 I HN 0.586 nan 8.210 nan 0.000 0.480 486 K N 4.550 124.897 120.400 -0.088 0.000 2.323 486 K HA 0.374 4.697 4.320 0.005 0.000 0.259 486 K C -0.102 176.476 176.600 -0.037 0.000 0.947 486 K CA -0.456 55.807 56.287 -0.039 0.000 0.819 486 K CB 1.695 34.140 32.500 -0.090 0.000 1.109 486 K HN 0.794 nan 8.250 nan 0.000 0.429 487 S N 2.135 117.819 115.700 -0.026 0.000 2.626 487 S HA 0.037 4.511 4.470 0.005 0.000 0.257 487 S C 1.148 175.743 174.600 -0.007 0.000 1.288 487 S CA -0.325 57.862 58.200 -0.022 0.000 0.980 487 S CB 0.737 63.928 63.200 -0.015 0.000 0.975 487 S HN 0.744 nan 8.310 nan 0.000 0.577 488 K N 0.139 120.537 120.400 -0.004 0.000 2.211 488 K HA -0.181 4.142 4.320 0.005 0.000 0.204 488 K C 0.320 176.925 176.600 0.008 0.000 1.047 488 K CA 1.866 58.157 56.287 0.006 0.000 0.935 488 K CB -0.941 31.562 32.500 0.004 0.000 0.728 488 K HN 0.842 nan 8.250 nan 0.000 0.452 489 D N -0.687 119.714 120.400 0.002 0.000 2.615 489 D HA 0.219 4.862 4.640 0.005 0.000 0.236 489 D C 0.620 176.917 176.300 -0.005 0.000 1.233 489 D CA -0.089 53.912 54.000 0.001 0.000 0.829 489 D CB 0.658 41.459 40.800 0.001 0.000 1.024 489 D HN 0.286 nan 8.370 nan 0.000 0.490 490 G N 0.586 109.380 108.800 -0.010 0.000 2.168 490 G HA2 -0.304 3.659 3.960 0.005 0.000 0.257 490 G HA3 -0.304 3.659 3.960 0.005 0.000 0.257 490 G C 0.403 175.282 174.900 -0.034 0.000 0.997 490 G CA 0.732 45.815 45.100 -0.027 0.000 0.708 490 G HN 0.709 nan 8.290 nan 0.000 0.520 491 T N -2.202 112.337 114.554 -0.024 0.000 2.859 491 T HA 0.619 4.972 4.350 0.005 0.000 0.281 491 T C 0.183 174.871 174.700 -0.021 0.000 1.005 491 T CA -0.633 61.454 62.100 -0.022 0.000 1.025 491 T CB 2.681 71.543 68.868 -0.011 0.000 0.977 491 T HN 0.623 nan 8.240 nan 0.000 0.458 492 V N 4.497 124.391 119.914 -0.033 0.000 2.390 492 V HA 0.077 4.200 4.120 0.005 0.000 0.260 492 V C 1.542 177.629 176.094 -0.012 0.000 1.043 492 V CA -0.017 62.255 62.300 -0.047 0.000 1.047 492 V CB -0.384 31.333 31.823 -0.176 0.000 1.066 492 V HN 0.885 nan 8.190 nan 0.000 0.481 493 K N 2.788 123.192 120.400 0.007 0.000 2.062 493 K HA 0.024 4.348 4.320 0.005 0.000 0.205 493 K C 0.623 177.272 176.600 0.082 0.000 1.051 493 K CA 1.233 57.540 56.287 0.032 0.000 0.941 493 K CB 0.145 32.654 32.500 0.015 0.000 0.719 493 K HN 0.781 nan 8.250 nan 0.000 0.440 494 S N -1.277 114.489 115.700 0.109 0.000 2.567 494 S HA 0.386 4.859 4.470 0.005 0.000 0.270 494 S C -1.632 173.124 174.600 0.261 0.000 1.152 494 S CA -1.197 57.146 58.200 0.238 0.000 0.835 494 S CB 0.690 64.089 63.200 0.332 0.000 1.115 494 S HN 0.216 nan 8.310 nan 0.000 0.459 495 W N 1.191 122.576 121.300 0.142 0.000 2.576 495 W HA 0.621 5.285 4.660 0.006 0.000 0.360 495 W C 0.559 176.763 176.519 -0.525 0.000 1.109 495 W CA -0.533 56.794 57.345 -0.029 0.000 1.237 495 W CB 0.969 30.378 29.460 -0.084 0.000 1.369 495 W HN 0.895 nan 8.180 nan 0.000 0.609 496 Q N 0.499 119.977 119.800 -0.537 0.000 2.395 496 Q HA 0.012 4.355 4.340 0.005 0.000 0.271 496 Q C 0.968 176.616 176.000 -0.587 0.000 1.026 496 Q CA 0.739 55.880 55.803 -1.104 0.000 0.900 496 Q CB 1.093 29.531 28.738 -0.500 0.000 1.266 496 Q HN 0.636 nan 8.270 nan 0.000 0.430 497 T N 3.459 117.666 114.554 -0.579 0.000 2.622 497 T HA -0.072 4.282 4.350 0.005 0.000 0.266 497 T C 0.670 175.256 174.700 -0.190 0.000 1.047 497 T CA 0.800 62.734 62.100 -0.276 0.000 1.159 497 T CB 0.094 68.856 68.868 -0.176 0.000 0.863 497 T HN 0.443 nan 8.240 nan 0.000 0.422 498 I N 1.402 121.871 120.570 -0.169 0.000 2.460 498 I HA 0.340 4.513 4.170 0.005 0.000 0.298 498 I C 0.248 176.283 176.117 -0.136 0.000 0.989 498 I CA -1.100 60.122 61.300 -0.131 0.000 1.173 498 I CB 1.329 39.273 38.000 -0.094 0.000 1.338 498 I HN 0.270 nan 8.210 nan 0.000 0.456 499 Q N 4.581 124.306 119.800 -0.126 0.000 2.332 499 Q HA 0.117 4.460 4.340 0.005 0.000 0.263 499 Q C -0.758 175.137 176.000 -0.175 0.000 0.979 499 Q CA -0.252 55.482 55.803 -0.114 0.000 0.885 499 Q CB 0.864 29.557 28.738 -0.075 0.000 1.218 499 Q HN 0.405 nan 8.270 nan 0.000 0.405 500 Q N 1.297 120.883 119.800 -0.356 0.000 2.195 500 Q HA 0.585 4.929 4.340 0.005 0.000 0.250 500 Q C -0.904 174.788 176.000 -0.514 0.000 0.988 500 Q CA -0.528 54.969 55.803 -0.510 0.000 0.911 500 Q CB 2.121 30.315 28.738 -0.908 0.000 1.258 500 Q HN 0.825 nan 8.270 nan 0.000 0.475 501 S N -0.946 114.612 115.700 -0.236 0.000 2.596 501 S HA 0.668 5.141 4.470 0.005 0.000 0.270 501 S C -1.753 173.034 174.600 0.312 0.000 1.155 501 S CA -0.905 57.324 58.200 0.047 0.000 0.827 501 S CB 1.651 64.903 63.200 0.087 0.000 1.130 501 S HN 0.587 nan 8.310 nan 0.000 0.467 502 W N 2.158 123.584 121.300 0.210 0.000 2.687 502 W HA 0.494 5.157 4.660 0.005 0.000 0.328 502 W C -1.411 175.183 176.519 0.124 0.000 1.012 502 W CA -1.086 56.399 57.345 0.233 0.000 1.262 502 W CB 1.253 30.866 29.460 0.255 0.000 1.331 502 W HN 0.807 nan 8.180 nan 0.000 0.433 503 N N 6.911 125.831 118.700 0.367 0.000 2.898 503 N HA 0.242 4.985 4.740 0.005 0.000 0.245 503 N C -2.191 173.387 175.510 0.113 0.000 1.185 503 N CA -0.560 52.598 53.050 0.180 0.000 0.879 503 N CB 1.881 40.452 38.487 0.139 0.000 1.157 503 N HN 0.213 nan 8.380 nan 0.000 0.503 504 P HA 0.355 nan 4.420 nan 0.000 0.317 504 P C -0.296 176.867 177.300 -0.228 0.000 1.301 504 P CA -0.435 62.644 63.100 -0.035 0.000 0.799 504 P CB 1.382 33.045 31.700 -0.062 0.000 1.344 505 V N 2.743 122.438 119.914 -0.364 0.000 2.521 505 V HA 0.139 4.262 4.120 0.005 0.000 0.286 505 V C -1.652 174.087 176.094 -0.592 0.000 1.034 505 V CA -1.019 60.808 62.300 -0.788 0.000 1.045 505 V CB 0.079 31.576 31.823 -0.544 0.000 0.974 505 V HN 0.590 nan 8.190 nan 0.000 0.480 506 P HA 0.078 nan 4.420 nan 0.000 0.270 506 P C 0.521 177.663 177.300 -0.262 0.000 1.223 506 P CA -0.118 62.788 63.100 -0.324 0.000 0.785 506 P CB 0.793 32.362 31.700 -0.218 0.000 0.923 507 L N -0.984 120.144 121.223 -0.158 0.000 2.628 507 L HA 0.297 4.640 4.340 0.005 0.000 0.229 507 L C 0.535 177.346 176.870 -0.098 0.000 1.137 507 L CA -0.150 54.609 54.840 -0.135 0.000 0.909 507 L CB -0.363 41.634 42.059 -0.102 0.000 1.137 507 L HN 0.156 nan 8.230 nan 0.000 0.470 508 K N 0.637 120.986 120.400 -0.084 0.000 2.203 508 K HA 0.373 4.696 4.320 0.005 0.000 0.251 508 K C -0.735 175.843 176.600 -0.037 0.000 0.944 508 K CA -0.513 55.746 56.287 -0.046 0.000 0.829 508 K CB 1.197 33.683 32.500 -0.024 0.000 1.125 508 K HN -0.084 nan 8.250 nan 0.000 0.430 509 T N 3.247 117.791 114.554 -0.015 0.000 2.817 509 T HA 0.233 4.586 4.350 0.005 0.000 0.295 509 T C -0.195 174.539 174.700 0.056 0.000 0.958 509 T CA 0.173 62.281 62.100 0.013 0.000 1.157 509 T CB 0.097 68.970 68.868 0.009 0.000 0.898 509 T HN 0.720 nan 8.240 nan 0.000 0.536 510 T N 0.816 115.443 114.554 0.123 0.000 2.604 510 T HA 0.755 5.108 4.350 0.005 0.000 0.267 510 T C -0.360 174.487 174.700 0.244 0.000 0.923 510 T CA -1.032 61.179 62.100 0.186 0.000 1.077 510 T CB 1.322 70.357 68.868 0.279 0.000 1.392 510 T HN 0.577 nan 8.240 nan 0.000 0.531 511 S N -0.507 115.333 115.700 0.233 0.000 2.549 511 S HA 0.626 5.100 4.470 0.005 0.000 0.280 511 S C -1.515 173.091 174.600 0.011 0.000 1.109 511 S CA -0.850 57.441 58.200 0.151 0.000 0.905 511 S CB 1.404 64.646 63.200 0.071 0.000 1.081 511 S HN 0.971 nan 8.310 nan 0.000 0.477 512 H N 0.780 119.689 119.070 -0.270 0.000 2.708 512 H HA 0.558 5.117 4.556 0.005 0.000 0.320 512 H C -0.929 174.278 175.328 -0.201 0.000 0.991 512 H CA -0.204 55.525 56.048 -0.532 0.000 1.243 512 H CB 0.999 30.120 29.762 -1.068 0.000 1.446 512 H HN 0.707 nan 8.280 nan 0.000 0.502 513 T N 3.954 118.431 114.554 -0.127 0.000 2.795 513 T HA 0.440 4.793 4.350 0.005 0.000 0.282 513 T C -0.551 174.164 174.700 0.026 0.000 0.980 513 T CA -0.647 61.457 62.100 0.007 0.000 1.012 513 T CB 1.058 69.915 68.868 -0.018 0.000 0.936 513 T HN 0.693 nan 8.240 nan 0.000 0.457 514 S N 1.503 117.280 115.700 0.129 0.000 2.685 514 S HA 0.835 5.308 4.470 0.005 0.000 0.282 514 S C -0.686 173.998 174.600 0.140 0.000 1.159 514 S CA -0.939 57.333 58.200 0.120 0.000 0.833 514 S CB 1.994 65.295 63.200 0.169 0.000 1.151 514 S HN 0.576 nan 8.310 nan 0.000 0.485 515 S N 0.017 115.793 115.700 0.127 0.000 2.566 515 S HA 0.536 5.009 4.470 0.005 0.000 0.298 515 S C -0.621 174.105 174.600 0.210 0.000 1.083 515 S CA -0.781 57.524 58.200 0.174 0.000 0.978 515 S CB 0.795 64.073 63.200 0.129 0.000 1.073 515 S HN 0.719 nan 8.310 nan 0.000 0.491 516 W N 0.000 121.340 121.300 0.067 0.000 2.388 516 W HA 0.000 4.663 4.660 0.006 0.000 0.303 516 W CA 0.000 57.384 57.345 0.064 0.000 1.226 516 W CB 0.000 29.496 29.460 0.060 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535