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 1j10_1_D 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 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 1 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 2 V N 1.450 121.278 119.914 -0.145 0.000 2.788 2 V HA 0.144 4.265 4.120 0.001 0.000 0.307 2 V C 1.085 177.178 176.094 -0.002 0.000 1.069 2 V CA 1.703 63.964 62.300 -0.064 0.000 1.173 2 V CB 0.166 31.845 31.823 -0.239 0.000 0.925 2 V HN 1.191 nan 8.190 nan 0.000 0.492 3 N N 2.224 120.952 118.700 0.047 0.000 2.741 3 N HA -0.198 4.543 4.740 0.001 0.000 0.251 3 N C 0.923 176.487 175.510 0.088 0.000 1.112 3 N CA 1.690 54.779 53.050 0.064 0.000 0.750 3 N CB -1.291 37.222 38.487 0.043 0.000 1.119 3 N HN 1.490 nan 8.380 nan 0.000 0.561 4 G N -1.175 107.695 108.800 0.116 0.000 2.162 4 G HA2 -0.420 3.541 3.960 0.001 0.000 0.260 4 G HA3 -0.420 3.541 3.960 0.001 0.000 0.260 4 G C 0.408 175.357 174.900 0.082 0.000 0.976 4 G CA 1.291 46.473 45.100 0.136 0.000 0.655 4 G HN 0.847 nan 8.290 nan 0.000 0.533 5 K N -0.522 119.909 120.400 0.051 0.000 2.836 5 K HA 0.832 5.153 4.320 0.001 0.000 0.300 5 K C 1.056 177.656 176.600 0.001 0.000 1.004 5 K CA -0.292 56.011 56.287 0.026 0.000 1.140 5 K CB 0.591 33.100 32.500 0.014 0.000 1.458 5 K HN 0.669 nan 8.250 nan 0.000 0.550 6 G N -0.134 108.655 108.800 -0.018 0.000 3.187 6 G HA2 0.301 4.262 3.960 0.001 0.000 0.175 6 G HA3 0.301 4.262 3.960 0.001 0.000 0.175 6 G C -0.918 173.961 174.900 -0.035 0.000 1.112 6 G CA -0.821 44.252 45.100 -0.045 0.000 0.821 6 G HN 0.736 nan 8.290 nan 0.000 0.636 7 M N 0.889 120.456 119.600 -0.055 0.000 2.233 7 M HA 0.427 4.907 4.480 0.001 0.000 0.350 7 M C -0.225 176.091 176.300 0.027 0.000 1.176 7 M CA -0.584 54.713 55.300 -0.005 0.000 1.150 7 M CB 0.898 33.398 32.600 -0.166 0.000 1.530 7 M HN 0.355 nan 8.290 nan 0.000 0.459 8 N N 4.944 123.708 118.700 0.107 0.000 2.440 8 N HA 0.095 4.836 4.740 0.001 0.000 0.265 8 N C -1.733 173.838 175.510 0.102 0.000 1.239 8 N CA -1.276 51.840 53.050 0.110 0.000 0.909 8 N CB 0.822 39.411 38.487 0.170 0.000 1.066 8 N HN 0.543 nan 8.380 nan 0.000 0.474 9 P HA -0.076 nan 4.420 nan 0.000 0.225 9 P C -0.189 177.130 177.300 0.033 0.000 1.148 9 P CA 1.066 64.181 63.100 0.025 0.000 0.779 9 P CB 0.450 32.151 31.700 0.002 0.000 0.780 10 D N -1.872 118.559 120.400 0.053 0.000 2.349 10 D HA -0.006 4.635 4.640 0.001 0.000 0.214 10 D C 0.593 176.907 176.300 0.022 0.000 1.063 10 D CA -0.404 53.606 54.000 0.017 0.000 0.847 10 D CB -0.520 40.288 40.800 0.012 0.000 0.933 10 D HN 0.208 nan 8.370 nan 0.000 0.513 11 Y N 2.559 122.857 120.300 -0.003 0.000 2.811 11 Y HA -0.023 4.528 4.550 0.001 0.000 0.334 11 Y C 0.016 175.875 175.900 -0.069 0.000 1.247 11 Y CA 0.391 58.504 58.100 0.022 0.000 1.526 11 Y CB 0.310 38.843 38.460 0.122 0.000 1.284 11 Y HN -0.307 nan 8.280 nan 0.000 0.586 12 K N 4.133 123.863 120.400 -1.116 0.000 2.546 12 K HA 0.743 5.064 4.320 0.001 0.000 0.264 12 K C -1.581 174.252 176.600 -1.278 0.000 0.937 12 K CA -0.948 54.725 56.287 -1.023 0.000 0.833 12 K CB 1.926 33.980 32.500 -0.743 0.000 1.378 12 K HN 0.657 nan 8.250 nan 0.000 0.432 13 A N 2.261 124.614 122.820 -0.780 0.000 2.317 13 A HA 0.730 5.051 4.320 0.001 0.000 0.327 13 A C -1.440 176.042 177.584 -0.170 0.000 1.178 13 A CA -0.384 51.442 52.037 -0.351 0.000 0.817 13 A CB 0.285 19.301 19.000 0.027 0.000 1.189 13 A HN 0.634 nan 8.150 nan 0.000 0.489 14 Y N 0.502 121.020 120.300 0.364 0.000 2.570 14 Y HA 0.636 5.186 4.550 0.001 0.000 0.345 14 Y C -0.409 175.588 175.900 0.163 0.000 1.014 14 Y CA -1.128 57.148 58.100 0.293 0.000 1.063 14 Y CB 2.043 40.584 38.460 0.135 0.000 1.272 14 Y HN 0.583 nan 8.280 nan 0.000 0.477 15 L N 2.926 124.160 121.223 0.018 0.000 2.341 15 L HA 0.507 4.848 4.340 0.001 0.000 0.278 15 L C -0.971 175.834 176.870 -0.109 0.000 1.005 15 L CA -0.903 53.719 54.840 -0.364 0.000 0.818 15 L CB 1.378 42.867 42.059 -0.950 0.000 1.259 15 L HN 0.613 nan 8.230 nan 0.000 0.418 16 M N 3.935 123.482 119.600 -0.088 0.000 2.185 16 M HA 0.374 4.855 4.480 0.001 0.000 0.357 16 M C 0.345 176.666 176.300 0.035 0.000 1.260 16 M CA -0.142 55.133 55.300 -0.041 0.000 1.124 16 M CB 1.111 33.675 32.600 -0.059 0.000 1.600 16 M HN 0.836 nan 8.290 nan 0.000 0.467 17 A N 6.944 129.781 122.820 0.029 0.000 2.346 17 A HA 0.540 4.861 4.320 0.001 0.000 0.252 17 A C -2.319 175.245 177.584 -0.034 0.000 1.089 17 A CA -0.996 51.061 52.037 0.032 0.000 0.797 17 A CB -0.694 18.334 19.000 0.046 0.000 1.047 17 A HN 0.505 nan 8.150 nan 0.000 0.494 18 P HA 0.071 nan 4.420 nan 0.000 0.271 18 P C 0.764 178.061 177.300 -0.005 0.000 1.233 18 P CA -0.445 62.610 63.100 -0.075 0.000 0.789 18 P CB 0.368 31.968 31.700 -0.167 0.000 0.951 19 L N 0.690 121.933 121.223 0.034 0.000 2.072 19 L HA -0.055 4.285 4.340 0.001 0.000 0.205 19 L C 1.133 178.061 176.870 0.096 0.000 1.079 19 L CA 1.870 56.767 54.840 0.095 0.000 0.752 19 L CB -1.054 41.042 42.059 0.062 0.000 0.906 19 L HN 0.380 nan 8.230 nan 0.000 0.436 20 K N -0.230 120.180 120.400 0.015 0.000 2.090 20 K HA 0.275 4.595 4.320 0.001 0.000 0.249 20 K C -0.251 176.328 176.600 -0.036 0.000 0.995 20 K CA -0.852 55.423 56.287 -0.020 0.000 0.914 20 K CB 0.741 33.206 32.500 -0.057 0.000 1.057 20 K HN -0.166 nan 8.250 nan 0.000 0.462 21 K N 1.134 121.481 120.400 -0.088 0.000 2.527 21 K HA -0.057 4.264 4.320 0.001 0.000 0.278 21 K C 1.226 177.762 176.600 -0.107 0.000 0.981 21 K CA -0.399 55.814 56.287 -0.124 0.000 1.009 21 K CB 0.200 32.484 32.500 -0.360 0.000 0.895 21 K HN 0.476 nan 8.250 nan 0.000 0.493 22 I N 3.815 124.331 120.570 -0.090 0.000 2.194 22 I HA -0.193 3.977 4.170 0.001 0.000 0.246 22 I C -0.806 174.996 176.117 -0.524 0.000 1.093 22 I CA 1.409 62.417 61.300 -0.486 0.000 1.355 22 I CB -1.973 35.373 38.000 -1.090 0.000 1.046 22 I HN 0.545 nan 8.210 nan 0.000 0.413 23 P HA -0.110 nan 4.420 nan 0.000 0.228 23 P C 1.350 178.539 177.300 -0.185 0.000 1.151 23 P CA 1.156 64.048 63.100 -0.346 0.000 0.770 23 P CB 0.005 31.620 31.700 -0.141 0.000 0.786 24 E N -1.179 118.927 120.200 -0.157 0.000 2.190 24 E HA -0.014 4.336 4.350 0.001 0.000 0.191 24 E C 1.632 178.175 176.600 -0.094 0.000 0.978 24 E CA 0.665 57.002 56.400 -0.105 0.000 0.839 24 E CB -0.129 29.516 29.700 -0.092 0.000 0.787 24 E HN 0.101 nan 8.360 nan 0.000 0.473 25 V N 0.226 120.070 119.914 -0.116 0.000 2.599 25 V HA -0.012 4.109 4.120 0.001 0.000 0.245 25 V C 1.294 177.359 176.094 -0.048 0.000 1.046 25 V CA 1.379 63.638 62.300 -0.068 0.000 1.065 25 V CB 0.657 32.438 31.823 -0.071 0.000 0.703 25 V HN 0.201 nan 8.190 nan 0.000 0.464 26 T N -0.710 113.781 114.554 -0.104 0.000 2.631 26 T HA 0.356 4.707 4.350 0.001 0.000 0.261 26 T C -1.659 172.951 174.700 -0.151 0.000 1.109 26 T CA 0.020 62.082 62.100 -0.064 0.000 1.180 26 T CB 0.953 69.850 68.868 0.049 0.000 1.756 26 T HN 0.521 nan 8.240 nan 0.000 0.443 27 N N -1.210 117.420 118.700 -0.116 0.000 2.509 27 N HA 0.441 5.182 4.740 0.001 0.000 0.280 27 N C 0.146 175.584 175.510 -0.120 0.000 1.306 27 N CA -0.903 52.048 53.050 -0.165 0.000 0.782 27 N CB 0.510 38.986 38.487 -0.018 0.000 1.493 27 N HN 0.698 nan 8.380 nan 0.000 0.498 28 W N -0.363 120.993 121.300 0.093 0.000 2.363 28 W HA -0.034 4.626 4.660 0.001 0.000 0.296 28 W C 1.475 178.090 176.519 0.162 0.000 1.212 28 W CA 0.696 58.119 57.345 0.131 0.000 1.260 28 W CB -0.062 29.445 29.460 0.078 0.000 1.131 28 W HN 0.632 nan 8.180 nan 0.000 0.530 29 E N -0.611 119.773 120.200 0.307 0.000 2.150 29 E HA -0.128 4.223 4.350 0.001 0.000 0.193 29 E C 2.049 178.749 176.600 0.167 0.000 0.985 29 E CA 1.869 58.391 56.400 0.203 0.000 0.814 29 E CB -0.837 28.948 29.700 0.142 0.000 0.752 29 E HN 0.081 nan 8.360 nan 0.000 0.466 30 T N 0.500 115.155 114.554 0.169 0.000 2.851 30 T HA -0.062 4.289 4.350 0.001 0.000 0.262 30 T C 1.451 176.283 174.700 0.221 0.000 1.043 30 T CA 0.733 62.927 62.100 0.157 0.000 1.140 30 T CB -0.368 68.582 68.868 0.137 0.000 0.872 30 T HN 0.163 nan 8.240 nan 0.000 0.446 31 F N 2.431 122.439 119.950 0.096 0.000 2.126 31 F HA -0.098 4.430 4.527 0.001 0.000 0.299 31 F C 2.120 177.995 175.800 0.125 0.000 1.096 31 F CA 1.352 59.423 58.000 0.118 0.000 1.255 31 F CB -0.357 38.654 39.000 0.018 0.000 0.997 31 F HN 0.182 nan 8.300 nan 0.000 0.479 32 E N -0.210 120.004 120.200 0.024 0.000 2.150 32 E HA -0.204 4.147 4.350 0.001 0.000 0.193 32 E C 1.876 178.435 176.600 -0.069 0.000 0.985 32 E CA 1.014 57.349 56.400 -0.108 0.000 0.814 32 E CB -0.248 29.473 29.700 0.034 0.000 0.752 32 E HN 0.418 nan 8.360 nan 0.000 0.466 33 N N 1.081 119.789 118.700 0.015 0.000 2.142 33 N HA -0.128 4.613 4.740 0.001 0.000 0.186 33 N C 1.319 176.858 175.510 0.050 0.000 1.023 33 N CA 1.031 54.102 53.050 0.034 0.000 0.852 33 N CB -0.222 38.293 38.487 0.046 0.000 0.998 33 N HN 0.123 nan 8.380 nan 0.000 0.424 34 D N 0.881 121.309 120.400 0.048 0.000 2.123 34 D HA -0.089 4.552 4.640 0.001 0.000 0.196 34 D C 2.135 178.425 176.300 -0.017 0.000 0.992 34 D CA 0.522 54.559 54.000 0.061 0.000 0.833 34 D CB -0.322 40.546 40.800 0.114 0.000 0.954 34 D HN 0.235 nan 8.370 nan 0.000 0.455 35 L N 0.257 121.377 121.223 -0.171 0.000 2.046 35 L HA -0.127 4.213 4.340 0.001 0.000 0.208 35 L C 2.557 179.388 176.870 -0.065 0.000 1.077 35 L CA 1.083 55.803 54.840 -0.201 0.000 0.747 35 L CB -0.272 41.560 42.059 -0.378 0.000 0.896 35 L HN -0.021 nan 8.230 nan 0.000 0.432 36 R N -0.849 119.645 120.500 -0.010 0.000 2.096 36 R HA -0.213 4.128 4.340 0.001 0.000 0.235 36 R C 2.184 178.574 176.300 0.150 0.000 1.127 36 R CA 1.726 57.858 56.100 0.054 0.000 0.968 36 R CB -0.407 29.931 30.300 0.063 0.000 0.861 36 R HN 0.556 nan 8.270 nan 0.000 0.440 37 W N 1.211 122.486 121.300 -0.041 0.000 2.381 37 W HA -0.163 4.498 4.660 0.001 0.000 0.301 37 W C 1.896 178.421 176.519 0.011 0.000 1.205 37 W CA 1.116 58.450 57.345 -0.019 0.000 1.285 37 W CB -0.057 29.380 29.460 -0.037 0.000 1.133 37 W HN 0.141 nan 8.180 nan 0.000 0.521 38 A N 1.033 123.814 122.820 -0.065 0.000 1.877 38 A HA -0.277 4.043 4.320 0.001 0.000 0.216 38 A C 1.991 179.609 177.584 0.056 0.000 1.186 38 A CA 2.126 54.114 52.037 -0.082 0.000 0.620 38 A CB -1.095 17.809 19.000 -0.159 0.000 0.822 38 A HN 0.374 nan 8.150 nan 0.000 0.443 39 K N -0.786 119.633 120.400 0.032 0.000 2.103 39 K HA -0.263 4.058 4.320 0.001 0.000 0.207 39 K C 2.200 178.798 176.600 -0.004 0.000 1.048 39 K CA 1.844 58.157 56.287 0.044 0.000 0.930 39 K CB -0.149 32.364 32.500 0.020 0.000 0.716 39 K HN 0.442 nan 8.250 nan 0.000 0.444 40 Q N 0.840 120.612 119.800 -0.046 0.000 2.226 40 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 40 Q C 0.669 176.551 176.000 -0.197 0.000 0.975 40 Q CA 1.405 57.158 55.803 -0.083 0.000 0.866 40 Q CB 0.135 28.862 28.738 -0.018 0.000 0.915 40 Q HN 0.336 nan 8.270 nan 0.000 0.440 41 N N -1.230 117.305 118.700 -0.274 0.000 2.251 41 N HA 0.151 4.891 4.740 0.001 0.000 0.217 41 N C 0.099 175.492 175.510 -0.195 0.000 1.124 41 N CA 0.693 53.577 53.050 -0.277 0.000 0.843 41 N CB 1.150 39.401 38.487 -0.394 0.000 1.024 41 N HN 0.400 nan 8.380 nan 0.000 0.501 42 G N 0.690 109.411 108.800 -0.132 0.000 2.176 42 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 42 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 42 G C -0.135 174.699 174.900 -0.111 0.000 0.986 42 G CA -0.481 44.541 45.100 -0.130 0.000 0.643 42 G HN 0.227 nan 8.290 nan 0.000 0.522 43 F N 0.196 120.173 119.950 0.044 0.000 2.427 43 F HA 0.556 5.084 4.527 0.001 0.000 0.352 43 F C 1.305 177.162 175.800 0.094 0.000 1.100 43 F CA -0.380 57.651 58.000 0.052 0.000 1.191 43 F CB 0.801 39.785 39.000 -0.026 0.000 1.128 43 F HN 0.089 nan 8.300 nan 0.000 0.533 44 Y N 2.531 122.946 120.300 0.191 0.000 2.397 44 Y HA 0.521 5.072 4.550 0.001 0.000 0.292 44 Y C 0.598 176.638 175.900 0.234 0.000 1.115 44 Y CA 0.669 58.864 58.100 0.158 0.000 1.208 44 Y CB 0.229 38.746 38.460 0.095 0.000 1.046 44 Y HN 0.517 nan 8.280 nan 0.000 0.552 45 A N -0.114 122.941 122.820 0.393 0.000 2.599 45 A HA 0.508 4.829 4.320 0.001 0.000 0.290 45 A C -2.021 175.698 177.584 0.226 0.000 1.101 45 A CA -0.647 51.521 52.037 0.217 0.000 0.674 45 A CB 0.415 19.543 19.000 0.213 0.000 1.277 45 A HN 0.181 nan 8.150 nan 0.000 0.419 46 I N 1.603 122.248 120.570 0.126 0.000 2.378 46 I HA 0.584 4.755 4.170 0.001 0.000 0.291 46 I C 0.348 176.508 176.117 0.072 0.000 0.992 46 I CA -0.148 61.225 61.300 0.122 0.000 1.154 46 I CB 1.774 39.903 38.000 0.215 0.000 1.315 46 I HN 0.852 nan 8.210 nan 0.000 0.448 47 T N 4.709 119.263 114.554 -0.001 0.000 2.882 47 T HA 0.605 4.956 4.350 0.001 0.000 0.287 47 T C -0.631 173.956 174.700 -0.189 0.000 0.992 47 T CA -0.616 61.419 62.100 -0.109 0.000 1.076 47 T CB 1.655 70.446 68.868 -0.128 0.000 0.961 47 T HN 0.466 nan 8.240 nan 0.000 0.490 48 V N 2.040 121.721 119.914 -0.390 0.000 2.851 48 V HA 0.385 4.506 4.120 0.001 0.000 0.307 48 V C -1.474 174.088 176.094 -0.887 0.000 1.129 48 V CA -0.921 60.994 62.300 -0.641 0.000 0.932 48 V CB 2.183 33.397 31.823 -1.014 0.000 1.024 48 V HN 1.075 nan 8.190 nan 0.000 0.426 49 D N 5.475 125.399 120.400 -0.793 0.000 2.312 49 D HA 0.323 4.963 4.640 0.001 0.000 0.252 49 D C -0.963 174.682 176.300 -1.091 0.000 1.150 49 D CA 0.566 53.976 54.000 -0.982 0.000 0.870 49 D CB 1.173 41.292 40.800 -1.134 0.000 1.153 49 D HN 0.464 nan 8.370 nan 0.000 0.457 50 F N 1.783 121.316 119.950 -0.696 0.000 2.382 50 F HA 0.251 4.778 4.527 0.001 0.000 0.361 50 F C -0.091 175.435 175.800 -0.457 0.000 1.109 50 F CA -1.257 56.507 58.000 -0.394 0.000 1.031 50 F CB 0.910 39.822 39.000 -0.147 0.000 1.234 50 F HN 0.222 nan 8.300 nan 0.000 0.445 51 W N 3.957 125.359 121.300 0.170 0.000 2.253 51 W HA 0.032 4.693 4.660 0.001 0.000 0.322 51 W C 0.863 177.503 176.519 0.202 0.000 1.342 51 W CA -0.559 56.838 57.345 0.088 0.000 1.218 51 W CB 0.410 29.878 29.460 0.014 0.000 1.205 51 W HN 0.658 nan 8.180 nan 0.000 0.551 52 W N 2.861 124.272 121.300 0.186 0.000 2.342 52 W HA -0.129 4.532 4.660 0.001 0.000 0.297 52 W C 1.899 178.502 176.519 0.141 0.000 1.213 52 W CA 2.000 59.423 57.345 0.129 0.000 1.251 52 W CB -0.939 28.547 29.460 0.042 0.000 1.136 52 W HN 0.474 nan 8.180 nan 0.000 0.526 53 G N -0.337 108.600 108.800 0.229 0.000 2.498 53 G HA2 -0.248 3.713 3.960 0.001 0.000 0.219 53 G HA3 -0.248 3.713 3.960 0.001 0.000 0.219 53 G C 1.185 176.133 174.900 0.081 0.000 1.119 53 G CA 1.296 46.412 45.100 0.026 0.000 0.766 53 G HN 0.233 nan 8.290 nan 0.000 0.552 54 D N -0.189 120.328 120.400 0.196 0.000 2.338 54 D HA 0.097 4.738 4.640 0.001 0.000 0.224 54 D C 2.641 179.029 176.300 0.147 0.000 0.967 54 D CA 0.260 54.355 54.000 0.159 0.000 0.896 54 D CB -0.058 40.868 40.800 0.210 0.000 1.028 54 D HN 0.274 nan 8.370 nan 0.000 0.493 55 M N -0.051 119.681 119.600 0.219 0.000 2.319 55 M HA -0.006 4.474 4.480 0.001 0.000 0.265 55 M C 0.878 177.294 176.300 0.193 0.000 1.068 55 M CA 1.043 56.430 55.300 0.145 0.000 1.118 55 M CB 0.304 33.061 32.600 0.263 0.000 1.395 55 M HN -0.159 nan 8.290 nan 0.000 0.435 56 E N 0.262 120.633 120.200 0.286 0.000 4.120 56 E HA 0.070 4.421 4.350 0.001 0.000 0.202 56 E C 0.783 177.517 176.600 0.223 0.000 1.067 56 E CA -0.091 56.460 56.400 0.252 0.000 1.424 56 E CB 0.564 30.592 29.700 0.547 0.000 1.164 56 E HN 0.172 nan 8.360 nan 0.000 0.439 57 K N 0.326 120.796 120.400 0.117 0.000 2.002 57 K HA -0.130 4.191 4.320 0.001 0.000 0.209 57 K C 1.165 177.853 176.600 0.147 0.000 1.048 57 K CA 2.050 58.396 56.287 0.098 0.000 0.930 57 K CB 0.097 32.623 32.500 0.042 0.000 0.714 57 K HN 0.207 nan 8.250 nan 0.000 0.438 58 N N -0.879 117.840 118.700 0.032 0.000 2.396 58 N HA 0.029 4.770 4.740 0.001 0.000 0.180 58 N C 0.348 175.736 175.510 -0.204 0.000 1.028 58 N CA 0.533 53.561 53.050 -0.037 0.000 0.893 58 N CB 0.597 39.042 38.487 -0.069 0.000 0.967 58 N HN 0.292 nan 8.380 nan 0.000 0.440 59 G N -0.308 108.199 108.800 -0.488 0.000 2.328 59 G HA2 0.024 3.985 3.960 0.001 0.000 0.295 59 G HA3 0.024 3.985 3.960 0.001 0.000 0.295 59 G C -2.061 172.014 174.900 -1.375 0.000 1.413 59 G CA -0.896 43.517 45.100 -1.145 0.000 0.817 59 G HN -0.058 nan 8.290 nan 0.000 0.546 60 D N 0.756 120.147 120.400 -1.681 0.000 2.472 60 D HA 0.295 4.935 4.640 0.001 0.000 0.248 60 D C 1.030 176.937 176.300 -0.655 0.000 1.174 60 D CA 1.073 54.370 54.000 -1.171 0.000 0.883 60 D CB 0.463 40.800 40.800 -0.772 0.000 1.149 60 D HN 0.465 nan 8.370 nan 0.000 0.488 61 Q N 1.476 120.880 119.800 -0.661 0.000 2.416 61 Q HA -0.258 4.082 4.340 0.001 0.000 0.235 61 Q C -0.494 175.033 176.000 -0.788 0.000 0.773 61 Q CA 0.867 56.180 55.803 -0.816 0.000 1.286 61 Q CB -1.862 26.703 28.738 -0.288 0.000 1.556 61 Q HN 0.763 nan 8.270 nan 0.000 0.650 62 Q N 0.267 119.668 119.800 -0.666 0.000 2.810 62 Q HA 0.404 4.745 4.340 0.001 0.000 0.236 62 Q C -0.316 175.492 176.000 -0.321 0.000 1.278 62 Q CA -0.134 55.446 55.803 -0.373 0.000 1.065 62 Q CB -0.023 28.544 28.738 -0.287 0.000 1.364 62 Q HN 0.147 nan 8.270 nan 0.000 0.570 63 F N 0.730 120.637 119.950 -0.071 0.000 2.382 63 F HA 0.209 4.737 4.527 0.001 0.000 0.331 63 F C 0.719 176.337 175.800 -0.304 0.000 1.121 63 F CA -0.517 57.340 58.000 -0.238 0.000 1.183 63 F CB 0.906 39.761 39.000 -0.242 0.000 1.207 63 F HN 0.239 nan 8.300 nan 0.000 0.555 64 D N 2.000 122.227 120.400 -0.287 0.000 2.386 64 D HA 0.239 4.879 4.640 0.001 0.000 0.247 64 D C -0.704 175.405 176.300 -0.318 0.000 1.336 64 D CA -0.333 53.555 54.000 -0.186 0.000 0.976 64 D CB 0.238 41.011 40.800 -0.044 0.000 1.257 64 D HN 0.345 nan 8.370 nan 0.000 0.570 65 F N 1.297 121.315 119.950 0.114 0.000 2.639 65 F HA 0.075 4.602 4.527 0.001 0.000 0.302 65 F C 2.369 178.151 175.800 -0.029 0.000 1.097 65 F CA -0.195 57.816 58.000 0.018 0.000 1.294 65 F CB 0.503 39.469 39.000 -0.056 0.000 1.027 65 F HN 0.286 nan 8.300 nan 0.000 0.550 66 S N 0.080 115.865 115.700 0.142 0.000 2.359 66 S HA -0.348 4.123 4.470 0.001 0.000 0.224 66 S C 1.990 176.642 174.600 0.087 0.000 1.035 66 S CA 1.496 59.757 58.200 0.101 0.000 1.018 66 S CB -1.099 62.166 63.200 0.107 0.000 0.876 66 S HN 0.530 nan 8.310 nan 0.000 0.448 67 Y N 2.906 123.237 120.300 0.051 0.000 2.181 67 Y HA 0.025 4.575 4.550 0.001 0.000 0.288 67 Y C 2.670 178.595 175.900 0.042 0.000 1.146 67 Y CA 0.950 59.116 58.100 0.110 0.000 1.164 67 Y CB -1.047 37.522 38.460 0.182 0.000 0.982 67 Y HN 0.338 nan 8.280 nan 0.000 0.515 68 A N 0.206 122.882 122.820 -0.241 0.000 1.902 68 A HA -0.260 4.061 4.320 0.001 0.000 0.217 68 A C 2.117 179.402 177.584 -0.499 0.000 1.181 68 A CA 2.037 53.631 52.037 -0.739 0.000 0.623 68 A CB -0.769 17.642 19.000 -0.981 0.000 0.818 68 A HN 0.678 nan 8.150 nan 0.000 0.443 69 Q N -1.409 118.156 119.800 -0.392 0.000 2.119 69 Q HA -0.176 4.165 4.340 0.001 0.000 0.201 69 Q C 2.347 178.026 176.000 -0.535 0.000 0.972 69 Q CA 1.509 56.988 55.803 -0.541 0.000 0.847 69 Q CB -0.154 28.464 28.738 -0.201 0.000 0.903 69 Q HN 0.537 nan 8.270 nan 0.000 0.433 70 R N 0.598 120.871 120.500 -0.378 0.000 2.092 70 R HA -0.125 4.216 4.340 0.001 0.000 0.231 70 R C 1.708 177.606 176.300 -0.670 0.000 1.119 70 R CA 1.273 57.072 56.100 -0.501 0.000 0.970 70 R CB -0.715 29.303 30.300 -0.469 0.000 0.864 70 R HN 0.275 nan 8.270 nan 0.000 0.440 71 F N 0.441 120.002 119.950 -0.648 0.000 2.102 71 F HA -0.096 4.432 4.527 0.001 0.000 0.298 71 F C 2.017 177.710 175.800 -0.179 0.000 1.105 71 F CA 1.778 59.578 58.000 -0.334 0.000 1.239 71 F CB -0.476 38.426 39.000 -0.163 0.000 0.991 71 F HN 0.147 nan 8.300 nan 0.000 0.474 72 A N -0.344 122.459 122.820 -0.029 0.000 1.940 72 A HA -0.271 4.049 4.320 0.001 0.000 0.219 72 A C 2.028 179.507 177.584 -0.175 0.000 1.176 72 A CA 1.805 53.756 52.037 -0.144 0.000 0.631 72 A CB -0.927 17.732 19.000 -0.569 0.000 0.814 72 A HN 0.532 nan 8.150 nan 0.000 0.446 73 Q N 0.163 119.799 119.800 -0.273 0.000 2.084 73 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 73 Q C 2.221 178.161 176.000 -0.100 0.000 0.978 73 Q CA 2.255 57.995 55.803 -0.103 0.000 0.844 73 Q CB -0.579 28.079 28.738 -0.133 0.000 0.898 73 Q HN 0.518 nan 8.270 nan 0.000 0.426 74 S N -1.038 114.558 115.700 -0.173 0.000 2.402 74 S HA -0.077 4.393 4.470 0.001 0.000 0.229 74 S C 1.812 176.394 174.600 -0.030 0.000 1.021 74 S CA 1.013 59.191 58.200 -0.038 0.000 0.974 74 S CB -0.195 63.112 63.200 0.178 0.000 0.800 74 S HN 0.264 nan 8.310 nan 0.000 0.484 75 V N 1.740 121.626 119.914 -0.046 0.000 2.427 75 V HA -0.148 3.972 4.120 0.001 0.000 0.248 75 V C 2.361 178.441 176.094 -0.024 0.000 1.051 75 V CA 1.651 63.925 62.300 -0.044 0.000 1.048 75 V CB -0.442 31.410 31.823 0.049 0.000 0.666 75 V HN 0.430 nan 8.190 nan 0.000 0.456 76 K N 0.165 120.570 120.400 0.008 0.000 2.057 76 K HA -0.190 4.130 4.320 0.001 0.000 0.206 76 K C 2.035 178.637 176.600 0.003 0.000 1.050 76 K CA 1.618 57.920 56.287 0.025 0.000 0.935 76 K CB -0.140 32.405 32.500 0.074 0.000 0.715 76 K HN 0.429 nan 8.250 nan 0.000 0.439 77 N N 0.890 119.587 118.700 -0.005 0.000 2.120 77 N HA -0.151 4.590 4.740 0.001 0.000 0.188 77 N C 1.517 177.017 175.510 -0.016 0.000 1.024 77 N CA 1.469 54.516 53.050 -0.006 0.000 0.852 77 N CB -0.365 38.121 38.487 -0.001 0.000 1.003 77 N HN 0.277 nan 8.380 nan 0.000 0.424 78 A N 0.082 122.878 122.820 -0.040 0.000 2.239 78 A HA 0.315 4.635 4.320 0.001 0.000 0.209 78 A C 1.389 178.946 177.584 -0.045 0.000 1.171 78 A CA 0.865 52.868 52.037 -0.058 0.000 0.768 78 A CB -0.619 18.304 19.000 -0.129 0.000 0.790 78 A HN 0.358 nan 8.150 nan 0.000 0.478 79 G N -1.571 107.209 108.800 -0.034 0.000 2.221 79 G HA2 -0.226 3.735 3.960 0.001 0.000 0.265 79 G HA3 -0.226 3.735 3.960 0.001 0.000 0.265 79 G C 0.071 174.939 174.900 -0.054 0.000 1.041 79 G CA 0.736 45.817 45.100 -0.031 0.000 0.807 79 G HN 0.296 nan 8.290 nan 0.000 0.502 80 M N -1.309 118.250 119.600 -0.068 0.000 2.849 80 M HA 0.607 5.088 4.480 0.001 0.000 0.299 80 M C 0.288 176.525 176.300 -0.105 0.000 1.223 80 M CA -0.559 54.682 55.300 -0.098 0.000 0.856 80 M CB 1.584 34.130 32.600 -0.090 0.000 1.680 80 M HN -0.019 nan 8.290 nan 0.000 0.506 81 K N 1.543 121.847 120.400 -0.161 0.000 2.281 81 K HA 0.741 5.062 4.320 0.001 0.000 0.242 81 K C -0.707 175.878 176.600 -0.024 0.000 0.971 81 K CA -0.493 55.710 56.287 -0.139 0.000 0.834 81 K CB 2.219 34.507 32.500 -0.354 0.000 1.181 81 K HN 0.807 nan 8.250 nan 0.000 0.435 82 M N -0.395 119.221 119.600 0.027 0.000 2.619 82 M HA 0.607 5.088 4.480 0.001 0.000 0.297 82 M C -1.101 175.194 176.300 -0.008 0.000 1.229 82 M CA -0.811 54.532 55.300 0.071 0.000 0.860 82 M CB 1.915 34.634 32.600 0.198 0.000 1.741 82 M HN 0.388 nan 8.290 nan 0.000 0.462 83 I N 3.208 123.744 120.570 -0.056 0.000 2.563 83 I HA 0.392 4.563 4.170 0.001 0.000 0.276 83 I C -2.395 173.642 176.117 -0.133 0.000 1.074 83 I CA -1.768 59.457 61.300 -0.125 0.000 1.124 83 I CB 1.810 39.698 38.000 -0.187 0.000 1.225 83 I HN 0.477 nan 8.210 nan 0.000 0.482 84 P HA 0.277 nan 4.420 nan 0.000 0.275 84 P C -0.625 176.524 177.300 -0.252 0.000 1.227 84 P CA 0.018 63.006 63.100 -0.186 0.000 0.781 84 P CB 1.496 33.284 31.700 0.146 0.000 0.906 85 I N 3.643 123.992 120.570 -0.368 0.000 2.362 85 I HA 0.322 4.493 4.170 0.001 0.000 0.289 85 I C 0.690 176.567 176.117 -0.401 0.000 0.994 85 I CA -0.902 60.203 61.300 -0.325 0.000 1.158 85 I CB 1.396 39.173 38.000 -0.372 0.000 1.315 85 I HN 0.135 nan 8.210 nan 0.000 0.451 86 I N 5.625 125.961 120.570 -0.389 0.000 2.243 86 I HA 0.068 4.238 4.170 0.001 0.000 0.297 86 I C 0.285 176.241 176.117 -0.269 0.000 1.161 86 I CA 0.151 61.217 61.300 -0.390 0.000 1.298 86 I CB -0.003 37.736 38.000 -0.436 0.000 1.475 86 I HN 0.537 nan 8.210 nan 0.000 0.561 87 S N 3.467 118.960 115.700 -0.345 0.000 2.700 87 S HA 0.036 4.507 4.470 0.001 0.000 0.321 87 S C 1.334 175.879 174.600 -0.092 0.000 1.161 87 S CA -0.457 57.526 58.200 -0.362 0.000 1.078 87 S CB -0.197 62.328 63.200 -1.124 0.000 1.302 87 S HN 0.722 nan 8.310 nan 0.000 0.540 88 T N -0.279 114.291 114.554 0.027 0.000 3.324 88 T HA 0.060 4.411 4.350 0.001 0.000 0.250 88 T C 0.499 175.449 174.700 0.416 0.000 1.059 88 T CA -0.362 61.823 62.100 0.141 0.000 0.951 88 T CB -0.516 68.093 68.868 -0.432 0.000 1.030 88 T HN 0.759 nan 8.240 nan 0.000 0.576 89 H N -0.807 118.482 119.070 0.365 0.000 2.710 89 H HA 0.521 5.077 4.556 0.001 0.000 0.361 89 H C -0.623 174.948 175.328 0.404 0.000 1.175 89 H CA -1.115 55.151 56.048 0.362 0.000 1.206 89 H CB 1.251 31.184 29.762 0.286 0.000 1.750 89 H HN 0.229 nan 8.280 nan 0.000 0.553 90 Q N 0.736 120.728 119.800 0.320 0.000 2.327 90 Q HA 0.286 4.627 4.340 0.001 0.000 0.254 90 Q C -0.996 174.968 176.000 -0.059 0.000 0.952 90 Q CA -0.555 55.299 55.803 0.085 0.000 0.884 90 Q CB 0.852 29.643 28.738 0.089 0.000 1.224 90 Q HN 0.597 nan 8.270 nan 0.000 0.422 91 c N 4.772 123.066 118.600 -0.511 0.000 2.295 91 c HA 0.724 5.295 4.570 0.001 0.000 0.331 91 c C 1.221 175.089 174.090 -0.370 0.000 1.280 91 c CA 0.823 56.730 56.329 -0.703 0.000 1.746 91 c CB -0.710 40.757 42.510 -1.738 0.000 2.328 91 c HN 1.126 nan 8.230 nan 0.000 0.521 92 G N 4.331 113.020 108.800 -0.185 0.000 2.665 92 G HA2 0.043 4.004 3.960 0.001 0.000 0.326 92 G HA3 0.043 4.004 3.960 0.001 0.000 0.326 92 G C 1.299 176.138 174.900 -0.102 0.000 1.231 92 G CA 1.339 46.367 45.100 -0.121 0.000 0.992 92 G HN 2.599 nan 8.290 nan 0.000 0.549 93 G N -1.002 107.731 108.800 -0.112 0.000 2.168 93 G HA2 -0.317 3.643 3.960 0.001 0.000 0.263 93 G HA3 -0.317 3.643 3.960 0.001 0.000 0.263 93 G C 0.437 175.300 174.900 -0.063 0.000 0.977 93 G CA 1.381 46.428 45.100 -0.088 0.000 0.659 93 G HN 1.146 nan 8.290 nan 0.000 0.533 94 N N -0.357 118.310 118.700 -0.055 0.000 2.495 94 N HA 0.428 5.169 4.740 0.001 0.000 0.294 94 N C 1.020 176.508 175.510 -0.037 0.000 1.276 94 N CA 0.118 53.145 53.050 -0.039 0.000 0.973 94 N CB 0.484 38.954 38.487 -0.028 0.000 1.143 94 N HN 0.639 nan 8.380 nan 0.000 0.589 95 V N -0.731 119.166 119.914 -0.028 0.000 2.568 95 V HA 0.117 4.238 4.120 0.001 0.000 0.270 95 V C 1.324 177.402 176.094 -0.027 0.000 0.963 95 V CA 0.019 62.303 62.300 -0.026 0.000 1.161 95 V CB -1.294 30.517 31.823 -0.019 0.000 0.969 95 V HN 0.881 nan 8.190 nan 0.000 0.464 96 G N 2.640 111.422 108.800 -0.031 0.000 2.361 96 G HA2 -0.294 3.667 3.960 0.001 0.000 0.294 96 G HA3 -0.294 3.667 3.960 0.001 0.000 0.294 96 G C 0.236 175.117 174.900 -0.033 0.000 1.004 96 G CA 0.646 45.728 45.100 -0.031 0.000 0.870 96 G HN 0.996 nan 8.290 nan 0.000 0.510 97 D N -0.620 119.757 120.400 -0.039 0.000 2.390 97 D HA 0.068 4.709 4.640 0.001 0.000 0.236 97 D C 0.949 177.221 176.300 -0.047 0.000 1.189 97 D CA 0.053 54.029 54.000 -0.041 0.000 0.887 97 D CB 0.491 41.261 40.800 -0.050 0.000 1.198 97 D HN 0.205 nan 8.370 nan 0.000 0.444 98 D N 0.287 120.664 120.400 -0.039 0.000 2.395 98 D HA 0.066 4.706 4.640 0.001 0.000 0.250 98 D C -0.777 175.484 176.300 -0.064 0.000 1.203 98 D CA 0.016 53.994 54.000 -0.038 0.000 0.872 98 D CB -0.225 40.566 40.800 -0.014 0.000 0.941 98 D HN 0.174 nan 8.370 nan 0.000 0.504 99 c N 0.256 118.798 118.600 -0.096 0.000 3.292 99 c HA 0.507 5.078 4.570 0.001 0.000 0.368 99 c C -1.819 172.159 174.090 -0.187 0.000 1.141 99 c CA -0.985 55.246 56.329 -0.163 0.000 1.194 99 c CB 0.957 43.350 42.510 -0.195 0.000 1.533 99 c HN 0.322 nan 8.230 nan 0.000 0.532 100 N N 2.608 121.163 118.700 -0.242 0.000 2.976 100 N HA 0.451 5.192 4.740 0.001 0.000 0.220 100 N C -1.734 173.620 175.510 -0.260 0.000 1.428 100 N CA -0.107 52.813 53.050 -0.217 0.000 0.748 100 N CB 1.039 39.442 38.487 -0.140 0.000 1.484 100 N HN 0.451 nan 8.380 nan 0.000 0.578 101 V N 3.963 123.654 119.914 -0.372 0.000 2.380 101 V HA 0.504 4.624 4.120 0.001 0.000 0.268 101 V C -2.110 173.831 176.094 -0.256 0.000 1.008 101 V CA -1.112 60.975 62.300 -0.355 0.000 0.823 101 V CB 1.252 32.719 31.823 -0.594 0.000 1.053 101 V HN 0.412 nan 8.190 nan 0.000 0.446 102 P HA 0.364 nan 4.420 nan 0.000 0.276 102 P C 0.242 177.516 177.300 -0.043 0.000 1.252 102 P CA -0.321 62.754 63.100 -0.042 0.000 0.802 102 P CB 1.624 33.320 31.700 -0.006 0.000 1.035 103 I N -1.750 118.817 120.570 -0.005 0.000 2.938 103 I HA 0.261 4.431 4.170 0.001 0.000 0.285 103 I C -2.333 173.513 176.117 -0.452 0.000 1.182 103 I CA -2.397 58.768 61.300 -0.225 0.000 1.388 103 I CB -0.932 36.937 38.000 -0.219 0.000 1.390 103 I HN 0.108 nan 8.210 nan 0.000 0.600 104 P HA -0.072 nan 4.420 nan 0.000 0.257 104 P C 0.662 177.481 177.300 -0.802 0.000 1.162 104 P CA 0.464 63.067 63.100 -0.828 0.000 0.762 104 P CB 0.565 31.475 31.700 -1.317 0.000 0.753 105 S N 4.356 119.865 115.700 -0.317 0.000 2.400 105 S HA -0.180 4.291 4.470 0.001 0.000 0.232 105 S C 1.701 176.235 174.600 -0.110 0.000 1.025 105 S CA 0.707 58.869 58.200 -0.063 0.000 0.993 105 S CB -1.194 62.047 63.200 0.068 0.000 0.808 105 S HN 0.682 nan 8.310 nan 0.000 0.478 106 W N 1.889 123.113 121.300 -0.127 0.000 2.421 106 W HA 0.004 4.665 4.660 0.001 0.000 0.270 106 W C 1.334 177.760 176.519 -0.154 0.000 1.233 106 W CA 0.694 57.974 57.345 -0.109 0.000 1.226 106 W CB -1.091 28.298 29.460 -0.118 0.000 1.121 106 W HN 0.189 nan 8.180 nan 0.000 0.579 107 V N 0.587 119.912 119.914 -0.982 0.000 2.515 107 V HA -0.282 3.839 4.120 0.001 0.000 0.250 107 V C 2.010 177.789 176.094 -0.524 0.000 1.058 107 V CA 2.095 63.815 62.300 -0.967 0.000 1.064 107 V CB -1.160 29.784 31.823 -1.464 0.000 0.675 107 V HN 0.196 nan 8.190 nan 0.000 0.461 108 W N 0.093 121.283 121.300 -0.184 0.000 2.595 108 W HA -0.008 4.653 4.660 0.001 0.000 0.257 108 W C 1.825 178.339 176.519 -0.009 0.000 1.267 108 W CA 0.141 57.446 57.345 -0.066 0.000 1.300 108 W CB -0.344 29.083 29.460 -0.054 0.000 1.120 108 W HN 0.246 nan 8.180 nan 0.000 0.618 109 N N 0.043 118.847 118.700 0.173 0.000 2.322 109 N HA -0.051 4.689 4.740 0.001 0.000 0.194 109 N C 1.482 177.062 175.510 0.115 0.000 1.126 109 N CA 0.485 53.623 53.050 0.147 0.000 0.845 109 N CB -0.149 38.424 38.487 0.144 0.000 0.976 109 N HN 0.244 nan 8.380 nan 0.000 0.475 110 Q N 0.387 120.242 119.800 0.093 0.000 2.245 110 Q HA 0.122 4.463 4.340 0.001 0.000 0.201 110 Q C 0.090 176.117 176.000 0.045 0.000 0.955 110 Q CA 1.011 56.857 55.803 0.073 0.000 0.870 110 Q CB 0.501 29.270 28.738 0.051 0.000 0.945 110 Q HN 0.318 nan 8.270 nan 0.000 0.461 111 K N -0.745 119.682 120.400 0.045 0.000 2.508 111 K HA 0.249 4.569 4.320 0.001 0.000 0.260 111 K C 0.117 176.743 176.600 0.042 0.000 0.949 111 K CA -0.064 56.233 56.287 0.017 0.000 0.834 111 K CB 1.945 34.415 32.500 -0.050 0.000 1.365 111 K HN -0.106 nan 8.250 nan 0.000 0.437 112 S N -0.980 114.738 115.700 0.031 0.000 2.540 112 S HA 0.011 4.482 4.470 0.001 0.000 0.218 112 S C 0.334 174.957 174.600 0.038 0.000 0.977 112 S CA -0.133 58.096 58.200 0.047 0.000 0.918 112 S CB -0.349 62.878 63.200 0.045 0.000 0.806 112 S HN 0.660 nan 8.310 nan 0.000 0.496 113 D N 2.174 122.573 120.400 -0.002 0.000 2.507 113 D HA 0.248 4.888 4.640 0.001 0.000 0.280 113 D C -0.110 176.138 176.300 -0.086 0.000 1.219 113 D CA -0.433 53.555 54.000 -0.020 0.000 1.085 113 D CB 0.019 40.800 40.800 -0.033 0.000 1.134 113 D HN 0.182 nan 8.370 nan 0.000 0.583 114 D N -2.316 117.986 120.400 -0.163 0.000 2.559 114 D HA 0.047 4.688 4.640 0.001 0.000 0.234 114 D C 0.910 176.870 176.300 -0.567 0.000 1.226 114 D CA -0.232 53.480 54.000 -0.480 0.000 0.830 114 D CB -0.314 40.260 40.800 -0.377 0.000 1.028 114 D HN 0.227 nan 8.370 nan 0.000 0.492 115 S N -0.173 115.217 115.700 -0.516 0.000 2.447 115 S HA -0.076 4.394 4.470 0.001 0.000 0.233 115 S C 1.729 176.035 174.600 -0.489 0.000 1.006 115 S CA 0.275 58.004 58.200 -0.786 0.000 0.957 115 S CB -0.546 61.643 63.200 -1.684 0.000 0.773 115 S HN 0.351 nan 8.310 nan 0.000 0.507 116 L N -0.104 120.913 121.223 -0.343 0.000 2.341 116 L HA 0.226 4.567 4.340 0.001 0.000 0.214 116 L C 1.133 178.052 176.870 0.083 0.000 1.115 116 L CA 0.131 54.933 54.840 -0.063 0.000 0.820 116 L CB -0.385 41.796 42.059 0.204 0.000 0.944 116 L HN 0.516 nan 8.230 nan 0.000 0.452 117 Y N -2.599 117.695 120.300 -0.009 0.000 2.772 117 Y HA 0.696 5.246 4.550 0.001 0.000 0.324 117 Y C -0.545 175.193 175.900 -0.269 0.000 1.169 117 Y CA -2.282 55.762 58.100 -0.093 0.000 1.198 117 Y CB 0.172 38.590 38.460 -0.070 0.000 1.402 117 Y HN -0.300 nan 8.280 nan 0.000 0.577 118 F N 0.172 120.391 119.950 0.448 0.000 2.507 118 F HA 0.677 5.205 4.527 0.001 0.000 0.327 118 F C -0.236 175.784 175.800 0.367 0.000 1.068 118 F CA -0.949 57.257 58.000 0.343 0.000 0.965 118 F CB 2.228 41.385 39.000 0.262 0.000 1.192 118 F HN 0.392 nan 8.300 nan 0.000 0.476 119 K N 1.042 121.757 120.400 0.524 0.000 2.535 119 K HA 0.470 4.791 4.320 0.001 0.000 0.250 119 K C -0.655 176.187 176.600 0.403 0.000 0.948 119 K CA -0.509 56.017 56.287 0.398 0.000 0.796 119 K CB 1.542 34.268 32.500 0.377 0.000 1.216 119 K HN 0.767 nan 8.250 nan 0.000 0.432 120 S N 2.009 117.862 115.700 0.254 0.000 2.661 120 S HA 0.154 4.625 4.470 0.001 0.000 0.265 120 S C 0.889 175.418 174.600 -0.117 0.000 1.225 120 S CA -0.325 57.973 58.200 0.164 0.000 0.986 120 S CB 0.927 64.174 63.200 0.077 0.000 1.008 120 S HN 0.724 nan 8.310 nan 0.000 0.565 121 E N 0.459 120.419 120.200 -0.400 0.000 2.160 121 E HA -0.125 4.225 4.350 0.001 0.000 0.195 121 E C 1.443 177.811 176.600 -0.387 0.000 0.991 121 E CA 1.650 57.556 56.400 -0.822 0.000 0.810 121 E CB -0.481 28.945 29.700 -0.457 0.000 0.742 121 E HN 0.896 nan 8.360 nan 0.000 0.466 122 T N -2.912 111.536 114.554 -0.176 0.000 3.206 122 T HA 0.364 4.715 4.350 0.001 0.000 0.253 122 T C 1.206 175.884 174.700 -0.037 0.000 1.042 122 T CA 0.106 62.154 62.100 -0.086 0.000 0.931 122 T CB 0.643 69.482 68.868 -0.048 0.000 1.029 122 T HN 0.250 nan 8.240 nan 0.000 0.564 123 G N 1.273 110.062 108.800 -0.019 0.000 2.147 123 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 123 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 123 G C 0.042 174.972 174.900 0.050 0.000 1.005 123 G CA 0.054 45.179 45.100 0.041 0.000 0.713 123 G HN 0.673 nan 8.290 nan 0.000 0.515 124 T N 0.521 115.106 114.554 0.051 0.000 2.794 124 T HA 0.485 4.835 4.350 0.001 0.000 0.296 124 T C 0.580 175.327 174.700 0.079 0.000 0.949 124 T CA -0.277 61.849 62.100 0.043 0.000 1.101 124 T CB 2.289 71.177 68.868 0.034 0.000 0.905 124 T HN 0.360 nan 8.240 nan 0.000 0.516 125 V N 5.059 124.986 119.914 0.022 0.000 2.439 125 V HA 0.362 4.483 4.120 0.001 0.000 0.282 125 V C 0.404 176.492 176.094 -0.011 0.000 1.039 125 V CA -0.826 61.470 62.300 -0.006 0.000 0.913 125 V CB 1.266 32.952 31.823 -0.228 0.000 0.983 125 V HN 0.800 nan 8.190 nan 0.000 0.460 126 N N 3.991 122.764 118.700 0.122 0.000 2.314 126 N HA 0.416 5.157 4.740 0.001 0.000 0.294 126 N C -0.369 175.266 175.510 0.209 0.000 1.029 126 N CA -0.538 52.596 53.050 0.140 0.000 0.845 126 N CB 1.989 40.576 38.487 0.166 0.000 1.321 126 N HN 0.614 nan 8.380 nan 0.000 0.481 127 K N 2.193 122.629 120.400 0.060 0.000 2.592 127 K HA 0.179 4.500 4.320 0.001 0.000 0.203 127 K C 0.396 177.171 176.600 0.291 0.000 1.070 127 K CA -0.064 56.246 56.287 0.037 0.000 1.062 127 K CB 0.806 32.995 32.500 -0.518 0.000 0.814 127 K HN 0.566 nan 8.250 nan 0.000 0.502 128 E N 0.431 120.789 120.200 0.264 0.000 2.268 128 E HA -0.084 4.267 4.350 0.001 0.000 0.195 128 E C 0.629 177.453 176.600 0.374 0.000 0.995 128 E CA 0.838 57.390 56.400 0.253 0.000 0.836 128 E CB 0.346 30.134 29.700 0.145 0.000 0.763 128 E HN 0.038 nan 8.360 nan 0.000 0.491 129 T N -1.009 113.836 114.554 0.484 0.000 2.769 129 T HA 0.351 4.702 4.350 0.001 0.000 0.306 129 T C -1.501 173.535 174.700 0.560 0.000 1.400 129 T CA -0.778 61.619 62.100 0.495 0.000 1.007 129 T CB 0.817 69.927 68.868 0.403 0.000 1.392 129 T HN -0.073 nan 8.240 nan 0.000 0.500 130 L N 3.273 124.730 121.223 0.390 0.000 2.380 130 L HA 0.366 4.707 4.340 0.001 0.000 0.273 130 L C 1.012 177.914 176.870 0.053 0.000 1.138 130 L CA -0.700 54.262 54.840 0.204 0.000 0.832 130 L CB 0.464 42.582 42.059 0.098 0.000 1.124 130 L HN 0.617 nan 8.230 nan 0.000 0.454 131 N N 4.370 122.941 118.700 -0.215 0.000 2.468 131 N HA 0.032 4.773 4.740 0.001 0.000 0.265 131 N C -1.856 173.487 175.510 -0.278 0.000 1.199 131 N CA -1.223 51.516 53.050 -0.519 0.000 0.928 131 N CB 1.478 39.578 38.487 -0.644 0.000 1.059 131 N HN 0.279 nan 8.380 nan 0.000 0.467 132 P HA -0.055 nan 4.420 nan 0.000 0.226 132 P C 1.315 178.520 177.300 -0.159 0.000 1.146 132 P CA 0.777 63.638 63.100 -0.399 0.000 0.773 132 P CB 0.290 31.645 31.700 -0.576 0.000 0.772 133 L N -1.249 119.931 121.223 -0.073 0.000 2.201 133 L HA -0.052 4.289 4.340 0.001 0.000 0.212 133 L C 1.544 178.540 176.870 0.209 0.000 1.105 133 L CA 0.564 55.481 54.840 0.129 0.000 0.775 133 L CB -0.741 41.500 42.059 0.303 0.000 0.913 133 L HN -0.083 nan 8.230 nan 0.000 0.440 134 A N -0.142 122.694 122.820 0.026 0.000 3.074 134 A HA 0.142 4.462 4.320 0.001 0.000 0.251 134 A C 1.764 179.318 177.584 -0.051 0.000 1.695 134 A CA 0.401 52.403 52.037 -0.058 0.000 1.343 134 A CB -0.447 18.453 19.000 -0.167 0.000 1.078 134 A HN 0.423 nan 8.150 nan 0.000 0.644 135 S N 0.855 116.561 115.700 0.010 0.000 2.399 135 S HA -0.224 4.247 4.470 0.001 0.000 0.231 135 S C 1.505 176.086 174.600 -0.031 0.000 1.022 135 S CA 1.346 59.539 58.200 -0.012 0.000 0.983 135 S CB -0.328 62.891 63.200 0.031 0.000 0.803 135 S HN 0.759 nan 8.310 nan 0.000 0.480 136 D N 1.809 122.205 120.400 -0.006 0.000 2.097 136 D HA -0.086 4.555 4.640 0.001 0.000 0.197 136 D C 2.025 178.310 176.300 -0.026 0.000 0.984 136 D CA 1.146 55.143 54.000 -0.006 0.000 0.826 136 D CB -0.844 39.966 40.800 0.016 0.000 0.973 136 D HN 0.431 nan 8.370 nan 0.000 0.460 137 V N 1.056 120.943 119.914 -0.045 0.000 2.427 137 V HA -0.164 3.957 4.120 0.001 0.000 0.248 137 V C 2.766 178.819 176.094 -0.068 0.000 1.051 137 V CA 0.988 63.268 62.300 -0.034 0.000 1.048 137 V CB -0.400 31.392 31.823 -0.052 0.000 0.666 137 V HN 0.163 nan 8.190 nan 0.000 0.456 138 I N -0.201 120.263 120.570 -0.176 0.000 2.179 138 I HA -0.254 3.916 4.170 0.001 0.000 0.242 138 I C 2.738 178.667 176.117 -0.313 0.000 1.088 138 I CA 1.779 62.828 61.300 -0.418 0.000 1.357 138 I CB -0.420 37.260 38.000 -0.533 0.000 1.051 138 I HN 0.219 nan 8.210 nan 0.000 0.409 139 R N 1.443 121.841 120.500 -0.170 0.000 2.091 139 R HA -0.250 4.091 4.340 0.001 0.000 0.238 139 R C 2.304 178.569 176.300 -0.058 0.000 1.136 139 R CA 1.913 57.952 56.100 -0.102 0.000 0.959 139 R CB -0.145 30.125 30.300 -0.051 0.000 0.856 139 R HN 0.259 nan 8.270 nan 0.000 0.437 140 K N 0.077 120.464 120.400 -0.022 0.000 1.967 140 K HA -0.141 4.180 4.320 0.001 0.000 0.212 140 K C 1.868 178.508 176.600 0.066 0.000 1.044 140 K CA 1.584 57.890 56.287 0.032 0.000 0.942 140 K CB -0.028 32.509 32.500 0.062 0.000 0.726 140 K HN 0.088 nan 8.250 nan 0.000 0.440 141 E N 0.153 120.421 120.200 0.112 0.000 2.058 141 E HA -0.203 4.148 4.350 0.001 0.000 0.194 141 E C 2.181 178.796 176.600 0.026 0.000 0.997 141 E CA 1.376 57.895 56.400 0.199 0.000 0.801 141 E CB -0.514 29.403 29.700 0.361 0.000 0.746 141 E HN 0.427 nan 8.360 nan 0.000 0.450 142 Y N 0.817 120.868 120.300 -0.416 0.000 2.200 142 Y HA -0.020 4.531 4.550 0.001 0.000 0.290 142 Y C 2.604 177.995 175.900 -0.848 0.000 1.137 142 Y CA 0.878 58.491 58.100 -0.811 0.000 1.163 142 Y CB -1.158 36.822 38.460 -0.799 0.000 0.988 142 Y HN 0.100 nan 8.280 nan 0.000 0.518 143 G N -0.305 108.338 108.800 -0.262 0.000 2.446 143 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 143 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 143 G C 1.561 176.419 174.900 -0.070 0.000 1.168 143 G CA 1.050 46.056 45.100 -0.157 0.000 0.771 143 G HN 0.411 nan 8.290 nan 0.000 0.551 144 E N -0.413 119.800 120.200 0.021 0.000 2.077 144 E HA -0.081 4.270 4.350 0.001 0.000 0.193 144 E C 2.392 179.101 176.600 0.181 0.000 0.989 144 E CA 0.707 57.203 56.400 0.160 0.000 0.800 144 E CB -0.178 29.695 29.700 0.288 0.000 0.746 144 E HN 0.318 nan 8.360 nan 0.000 0.452 145 L N 0.414 121.711 121.223 0.124 0.000 2.017 145 L HA -0.195 4.145 4.340 0.001 0.000 0.208 145 L C 1.997 178.951 176.870 0.139 0.000 1.073 145 L CA 1.736 56.651 54.840 0.126 0.000 0.745 145 L CB -0.621 41.386 42.059 -0.086 0.000 0.894 145 L HN 0.239 nan 8.230 nan 0.000 0.432 146 Y N -1.065 119.205 120.300 -0.050 0.000 2.224 146 Y HA -0.265 4.285 4.550 0.001 0.000 0.289 146 Y C 2.420 178.213 175.900 -0.177 0.000 1.146 146 Y CA 1.015 59.061 58.100 -0.090 0.000 1.182 146 Y CB -0.585 37.733 38.460 -0.237 0.000 0.983 146 Y HN 0.237 nan 8.280 nan 0.000 0.524 147 T N -0.098 114.457 114.554 0.001 0.000 2.812 147 T HA -0.130 4.221 4.350 0.001 0.000 0.264 147 T C 2.110 176.765 174.700 -0.076 0.000 1.042 147 T CA 1.052 63.116 62.100 -0.059 0.000 1.140 147 T CB -0.379 68.473 68.868 -0.027 0.000 0.870 147 T HN 0.440 nan 8.240 nan 0.000 0.445 148 A N 0.727 123.465 122.820 -0.137 0.000 1.929 148 A HA 0.065 4.385 4.320 0.001 0.000 0.216 148 A C 1.974 179.213 177.584 -0.575 0.000 1.176 148 A CA 0.950 52.789 52.037 -0.329 0.000 0.628 148 A CB -0.844 17.688 19.000 -0.780 0.000 0.816 148 A HN 0.474 nan 8.150 nan 0.000 0.444 149 F N 0.978 120.563 119.950 -0.607 0.000 2.146 149 F HA -0.015 4.513 4.527 0.001 0.000 0.298 149 F C 2.496 178.124 175.800 -0.286 0.000 1.096 149 F CA 1.111 58.672 58.000 -0.732 0.000 1.275 149 F CB -0.338 38.525 39.000 -0.229 0.000 1.008 149 F HN 0.242 nan 8.300 nan 0.000 0.480 150 A N 0.365 123.274 122.820 0.148 0.000 1.933 150 A HA -0.094 4.226 4.320 0.001 0.000 0.218 150 A C 2.387 180.044 177.584 0.121 0.000 1.175 150 A CA 1.797 54.074 52.037 0.400 0.000 0.628 150 A CB -1.538 17.713 19.000 0.418 0.000 0.814 150 A HN 0.490 nan 8.150 nan 0.000 0.444 151 A N -0.303 122.470 122.820 -0.080 0.000 1.930 151 A HA 0.207 4.527 4.320 0.001 0.000 0.217 151 A C 2.472 179.960 177.584 -0.160 0.000 1.175 151 A CA 1.953 53.921 52.037 -0.115 0.000 0.627 151 A CB -0.884 18.053 19.000 -0.104 0.000 0.815 151 A HN 1.009 nan 8.150 nan 0.000 0.443 152 A N -1.116 121.510 122.820 -0.323 0.000 1.929 152 A HA -0.001 4.319 4.320 0.001 0.000 0.216 152 A C 1.962 179.431 177.584 -0.191 0.000 1.176 152 A CA 1.710 53.561 52.037 -0.309 0.000 0.628 152 A CB -0.334 18.288 19.000 -0.629 0.000 0.816 152 A HN 0.401 nan 8.150 nan 0.000 0.444 153 M N -0.490 118.945 119.600 -0.275 0.000 2.561 153 M HA 0.097 4.578 4.480 0.001 0.000 0.238 153 M C 1.635 178.090 176.300 0.258 0.000 1.131 153 M CA 0.597 55.890 55.300 -0.011 0.000 1.046 153 M CB -0.917 31.468 32.600 -0.358 0.000 1.532 153 M HN 0.536 nan 8.290 nan 0.000 0.497 154 K N 1.487 121.930 120.400 0.072 0.000 2.089 154 K HA -0.179 4.142 4.320 0.001 0.000 0.210 154 K C -0.996 175.505 176.600 -0.165 0.000 1.048 154 K CA 1.648 57.838 56.287 -0.160 0.000 0.926 154 K CB -0.726 31.647 32.500 -0.212 0.000 0.714 154 K HN 0.160 nan 8.250 nan 0.000 0.448 155 P HA -0.102 nan 4.420 nan 0.000 0.226 155 P C -0.156 176.833 177.300 -0.518 0.000 1.153 155 P CA 1.083 63.917 63.100 -0.443 0.000 0.777 155 P CB 0.083 31.384 31.700 -0.665 0.000 0.794 156 Y N -0.634 119.663 120.300 -0.005 0.000 2.658 156 Y HA 0.197 4.747 4.550 0.001 0.000 0.276 156 Y C 1.831 177.787 175.900 0.094 0.000 1.167 156 Y CA -0.559 57.555 58.100 0.023 0.000 1.230 156 Y CB -0.589 37.875 38.460 0.005 0.000 1.144 156 Y HN -0.021 nan 8.280 nan 0.000 0.529 157 K N 0.154 120.676 120.400 0.203 0.000 2.211 157 K HA -0.200 4.120 4.320 0.001 0.000 0.204 157 K C 1.055 177.766 176.600 0.185 0.000 1.047 157 K CA 2.031 58.490 56.287 0.286 0.000 0.935 157 K CB -0.292 32.233 32.500 0.041 0.000 0.728 157 K HN 0.331 nan 8.250 nan 0.000 0.452 158 D N 1.542 122.004 120.400 0.103 0.000 2.350 158 D HA -0.119 4.521 4.640 0.001 0.000 0.216 158 D C 1.712 178.061 176.300 0.081 0.000 0.968 158 D CA 1.337 55.382 54.000 0.074 0.000 0.894 158 D CB 0.075 40.895 40.800 0.034 0.000 0.909 158 D HN 0.370 nan 8.370 nan 0.000 0.520 159 V N -2.287 117.693 119.914 0.110 0.000 3.578 159 V HA 0.323 4.444 4.120 0.001 0.000 0.290 159 V C 0.854 176.992 176.094 0.073 0.000 1.376 159 V CA -0.548 61.801 62.300 0.081 0.000 1.083 159 V CB -0.388 31.494 31.823 0.098 0.000 0.911 159 V HN -0.069 nan 8.190 nan 0.000 0.433 160 I N 1.761 122.387 120.570 0.094 0.000 2.312 160 I HA 0.560 4.731 4.170 0.001 0.000 0.291 160 I C 1.319 177.455 176.117 0.032 0.000 1.031 160 I CA 0.228 61.551 61.300 0.038 0.000 1.293 160 I CB 1.635 39.627 38.000 -0.013 0.000 1.403 160 I HN 0.196 nan 8.210 nan 0.000 0.484 161 A N 6.429 129.256 122.820 0.011 0.000 2.115 161 A HA 0.191 4.512 4.320 0.001 0.000 0.211 161 A C 0.735 178.299 177.584 -0.033 0.000 1.169 161 A CA 0.629 52.701 52.037 0.059 0.000 0.787 161 A CB 0.309 19.429 19.000 0.199 0.000 0.858 161 A HN 0.722 nan 8.150 nan 0.000 0.474 162 K N -1.144 119.170 120.400 -0.144 0.000 2.642 162 K HA 0.575 4.896 4.320 0.001 0.000 0.290 162 K C -2.293 174.099 176.600 -0.347 0.000 1.006 162 K CA -0.674 55.462 56.287 -0.251 0.000 0.869 162 K CB 0.888 33.203 32.500 -0.309 0.000 1.499 162 K HN 0.089 nan 8.250 nan 0.000 0.403 163 I N 2.631 122.931 120.570 -0.449 0.000 2.499 163 I HA 0.337 4.508 4.170 0.001 0.000 0.288 163 I C -1.213 174.618 176.117 -0.476 0.000 1.048 163 I CA -0.806 60.181 61.300 -0.522 0.000 1.062 163 I CB 1.659 39.154 38.000 -0.842 0.000 1.238 163 I HN 0.532 nan 8.210 nan 0.000 0.426 164 Y N 5.744 125.825 120.300 -0.365 0.000 2.387 164 Y HA 0.628 5.178 4.550 0.001 0.000 0.330 164 Y C -0.157 175.560 175.900 -0.305 0.000 1.133 164 Y CA -0.524 57.411 58.100 -0.275 0.000 1.152 164 Y CB 1.680 40.003 38.460 -0.228 0.000 1.215 164 Y HN 0.289 nan 8.280 nan 0.000 0.466 165 L N 1.519 122.739 121.223 -0.006 0.000 2.333 165 L HA 0.494 4.835 4.340 0.001 0.000 0.269 165 L C -0.342 176.550 176.870 0.037 0.000 1.010 165 L CA -0.991 53.806 54.840 -0.073 0.000 0.818 165 L CB 1.997 43.996 42.059 -0.100 0.000 1.306 165 L HN 0.445 nan 8.230 nan 0.000 0.430 166 S N 0.031 115.765 115.700 0.057 0.000 2.422 166 S HA 0.404 4.874 4.470 0.001 0.000 0.298 166 S C 0.787 175.512 174.600 0.207 0.000 1.118 166 S CA -0.342 57.937 58.200 0.131 0.000 1.083 166 S CB 1.039 64.397 63.200 0.264 0.000 0.971 166 S HN 0.800 nan 8.310 nan 0.000 0.478 167 G N 2.874 111.784 108.800 0.184 0.000 3.042 167 G HA2 0.531 4.492 3.960 0.001 0.000 0.212 167 G HA3 0.531 4.492 3.960 0.001 0.000 0.212 167 G C 0.659 175.706 174.900 0.246 0.000 1.166 167 G CA 0.251 45.512 45.100 0.268 0.000 0.767 167 G HN 1.123 nan 8.290 nan 0.000 0.546 168 G N -0.732 108.155 108.800 0.145 0.000 2.441 168 G HA2 0.385 4.345 3.960 0.001 0.000 0.225 168 G HA3 0.385 4.345 3.960 0.001 0.000 0.225 168 G C -3.275 171.620 174.900 -0.008 0.000 1.200 168 G CA -0.720 44.420 45.100 0.066 0.000 0.947 168 G HN -0.050 nan 8.290 nan 0.000 0.484 169 P HA 0.390 nan 4.420 nan 0.000 0.265 169 P C 0.580 177.760 177.300 -0.201 0.000 1.193 169 P CA 1.813 64.847 63.100 -0.110 0.000 0.765 169 P CB 1.198 32.781 31.700 -0.195 0.000 0.823 170 A N 3.610 126.286 122.820 -0.241 0.000 2.816 170 A HA -0.093 4.227 4.320 0.001 0.000 0.270 170 A C 1.481 178.739 177.584 -0.543 0.000 1.413 170 A CA 1.424 53.298 52.037 -0.271 0.000 0.866 170 A CB -2.445 16.515 19.000 -0.067 0.000 1.032 170 A HN 1.083 nan 8.150 nan 0.000 0.642 171 G N -2.245 105.958 108.800 -0.994 0.000 2.136 171 G HA2 -0.172 3.789 3.960 0.001 0.000 0.242 171 G HA3 -0.172 3.789 3.960 0.001 0.000 0.242 171 G C -0.278 174.525 174.900 -0.160 0.000 0.989 171 G CA 0.967 45.745 45.100 -0.537 0.000 0.682 171 G HN 1.301 nan 8.290 nan 0.000 0.522 172 E N -0.930 119.207 120.200 -0.105 0.000 2.195 172 E HA 0.583 4.933 4.350 0.001 0.000 0.271 172 E C -0.148 176.508 176.600 0.094 0.000 0.923 172 E CA -1.175 55.252 56.400 0.044 0.000 0.790 172 E CB 2.059 31.804 29.700 0.076 0.000 1.155 172 E HN 0.194 nan 8.360 nan 0.000 0.402 173 L N 4.726 126.074 121.223 0.207 0.000 2.536 173 L HA 0.205 4.545 4.340 0.001 0.000 0.282 173 L C -0.301 176.666 176.870 0.161 0.000 1.147 173 L CA 0.845 55.811 54.840 0.210 0.000 0.936 173 L CB -0.859 41.405 42.059 0.341 0.000 1.279 173 L HN 0.617 nan 8.230 nan 0.000 0.461 174 R N 2.174 122.630 120.500 -0.073 0.000 2.855 174 R HA 0.353 4.694 4.340 0.001 0.000 0.274 174 R C -1.566 174.493 176.300 -0.402 0.000 0.997 174 R CA -1.044 54.898 56.100 -0.263 0.000 0.856 174 R CB 0.384 30.552 30.300 -0.220 0.000 1.378 174 R HN 0.170 nan 8.270 nan 0.000 0.462 175 Y N 0.227 120.309 120.300 -0.363 0.000 2.453 175 Y HA 0.433 4.984 4.550 0.001 0.000 0.326 175 Y C -1.670 173.948 175.900 -0.471 0.000 1.186 175 Y CA -2.294 55.545 58.100 -0.436 0.000 1.200 175 Y CB 1.640 39.908 38.460 -0.318 0.000 1.247 175 Y HN 0.397 nan 8.280 nan 0.000 0.482 176 P HA 0.013 nan 4.420 nan 0.000 0.228 176 P C 0.249 177.407 177.300 -0.237 0.000 1.748 176 P CA 0.235 63.092 63.100 -0.405 0.000 0.909 176 P CB -0.182 31.245 31.700 -0.455 0.000 1.882 177 S N -0.176 115.428 115.700 -0.160 0.000 2.428 177 S HA -0.133 4.337 4.470 0.001 0.000 0.230 177 S C 0.784 175.450 174.600 0.110 0.000 1.014 177 S CA 0.274 58.468 58.200 -0.009 0.000 0.957 177 S CB -1.166 62.046 63.200 0.019 0.000 0.784 177 S HN 0.407 nan 8.310 nan 0.000 0.499 178 Y N 2.186 122.525 120.300 0.064 0.000 2.478 178 Y HA 0.750 5.301 4.550 0.001 0.000 0.329 178 Y C -0.192 175.770 175.900 0.103 0.000 0.967 178 Y CA -0.857 57.329 58.100 0.144 0.000 1.255 178 Y CB 0.398 39.063 38.460 0.341 0.000 1.103 178 Y HN 0.135 nan 8.280 nan 0.000 0.497 179 T N -1.233 113.407 114.554 0.144 0.000 2.900 179 T HA 0.297 4.648 4.350 0.001 0.000 0.303 179 T C 0.523 175.266 174.700 0.072 0.000 1.142 179 T CA -0.597 61.546 62.100 0.072 0.000 1.007 179 T CB 1.651 70.522 68.868 0.004 0.000 1.156 179 T HN 0.468 nan 8.240 nan 0.000 0.490 180 T N 1.524 116.108 114.554 0.050 0.000 2.746 180 T HA -0.087 4.264 4.350 0.001 0.000 0.267 180 T C 2.185 176.898 174.700 0.020 0.000 1.039 180 T CA 1.917 64.037 62.100 0.033 0.000 1.142 180 T CB -0.562 68.318 68.868 0.020 0.000 0.866 180 T HN 0.701 nan 8.240 nan 0.000 0.444 181 S N 1.392 117.099 115.700 0.012 0.000 2.368 181 S HA -0.127 4.344 4.470 0.001 0.000 0.225 181 S C 1.780 176.385 174.600 0.009 0.000 1.030 181 S CA 1.088 59.290 58.200 0.003 0.000 0.999 181 S CB -0.382 62.814 63.200 -0.008 0.000 0.844 181 S HN 0.424 nan 8.310 nan 0.000 0.459 182 D N 0.520 120.932 120.400 0.020 0.000 2.363 182 D HA 0.124 4.765 4.640 0.001 0.000 0.226 182 D C 1.283 177.600 176.300 0.029 0.000 1.020 182 D CA 0.622 54.636 54.000 0.025 0.000 0.892 182 D CB -0.458 40.363 40.800 0.035 0.000 0.900 182 D HN 0.417 nan 8.370 nan 0.000 0.531 183 G N 0.482 109.300 108.800 0.031 0.000 2.225 183 G HA2 -0.296 3.665 3.960 0.001 0.000 0.267 183 G HA3 -0.296 3.665 3.960 0.001 0.000 0.267 183 G C 0.817 175.745 174.900 0.047 0.000 1.024 183 G CA 1.030 46.148 45.100 0.030 0.000 0.784 183 G HN 0.454 nan 8.290 nan 0.000 0.507 184 T N -2.173 112.427 114.554 0.078 0.000 3.215 184 T HA 0.577 4.927 4.350 0.001 0.000 0.271 184 T C 1.278 176.095 174.700 0.196 0.000 1.012 184 T CA 0.643 62.819 62.100 0.125 0.000 0.899 184 T CB 1.047 69.996 68.868 0.135 0.000 1.089 184 T HN 1.264 nan 8.240 nan 0.000 0.552 185 G N 0.875 109.756 108.800 0.135 0.000 2.636 185 G HA2 0.354 4.314 3.960 0.001 0.000 0.246 185 G HA3 0.354 4.314 3.960 0.001 0.000 0.246 185 G C -0.463 174.448 174.900 0.018 0.000 1.216 185 G CA -0.798 44.383 45.100 0.135 0.000 0.854 185 G HN 0.537 nan 8.290 nan 0.000 0.572 186 Y N 2.179 122.283 120.300 -0.326 0.000 2.811 186 Y HA 0.217 4.768 4.550 0.001 0.000 0.334 186 Y C -0.995 174.619 175.900 -0.477 0.000 1.247 186 Y CA -0.920 56.651 58.100 -0.883 0.000 1.526 186 Y CB 1.059 38.729 38.460 -1.316 0.000 1.284 186 Y HN 0.344 nan 8.280 nan 0.000 0.586 187 P HA 0.173 nan 4.420 nan 0.000 0.254 187 P C -0.731 176.378 177.300 -0.319 0.000 1.620 187 P CA -0.083 62.261 63.100 -1.260 0.000 1.050 187 P CB 0.216 31.186 31.700 -1.218 0.000 1.539 188 S N 1.101 116.725 115.700 -0.127 0.000 2.608 188 S HA 0.274 4.745 4.470 0.001 0.000 0.261 188 S C 0.731 175.458 174.600 0.212 0.000 1.314 188 S CA -0.589 57.642 58.200 0.052 0.000 0.992 188 S CB 0.568 63.789 63.200 0.035 0.000 0.935 188 S HN 0.339 nan 8.310 nan 0.000 0.564 189 R N 0.108 120.682 120.500 0.125 0.000 2.679 189 R HA 0.577 4.918 4.340 0.001 0.000 0.269 189 R C 0.431 176.779 176.300 0.081 0.000 1.076 189 R CA -0.523 55.628 56.100 0.085 0.000 1.160 189 R CB -0.074 30.248 30.300 0.036 0.000 1.054 189 R HN 0.585 nan 8.270 nan 0.000 0.507 190 G N 0.949 109.755 108.800 0.010 0.000 2.477 190 G HA2 0.339 4.300 3.960 0.001 0.000 0.304 190 G HA3 0.339 4.300 3.960 0.001 0.000 0.304 190 G C -0.989 173.850 174.900 -0.101 0.000 1.175 190 G CA -1.031 44.068 45.100 -0.001 0.000 0.907 190 G HN 0.494 nan 8.290 nan 0.000 0.509 191 K N -0.034 120.328 120.400 -0.062 0.000 2.138 191 K HA 0.371 4.692 4.320 0.001 0.000 0.263 191 K C -0.826 175.729 176.600 -0.075 0.000 0.965 191 K CA -0.436 55.825 56.287 -0.044 0.000 0.868 191 K CB 1.662 34.173 32.500 0.018 0.000 1.083 191 K HN 0.347 nan 8.250 nan 0.000 0.443 192 F N 1.571 121.567 119.950 0.077 0.000 2.506 192 F HA -0.005 4.523 4.527 0.001 0.000 0.351 192 F C 1.372 177.364 175.800 0.320 0.000 1.136 192 F CA 0.230 58.296 58.000 0.111 0.000 1.298 192 F CB 0.603 39.623 39.000 0.033 0.000 1.145 192 F HN 0.257 nan 8.300 nan 0.000 0.593 193 Q N 2.813 122.887 119.800 0.457 0.000 2.404 193 Q HA 0.377 4.718 4.340 0.001 0.000 0.368 193 Q C -0.181 176.142 176.000 0.539 0.000 0.939 193 Q CA -0.096 55.998 55.803 0.484 0.000 1.099 193 Q CB 1.109 30.079 28.738 0.386 0.000 1.284 193 Q HN 0.659 nan 8.270 nan 0.000 0.421 194 A N 0.162 123.251 122.820 0.448 0.000 2.812 194 A HA 0.359 4.680 4.320 0.001 0.000 0.294 194 A C -0.421 177.099 177.584 -0.106 0.000 1.014 194 A CA -0.298 51.897 52.037 0.262 0.000 1.024 194 A CB -0.003 19.250 19.000 0.422 0.000 1.162 194 A HN 0.259 nan 8.150 nan 0.000 0.511 195 Y N 0.633 121.091 120.300 0.263 0.000 2.607 195 Y HA 0.166 4.717 4.550 0.001 0.000 0.266 195 Y C 1.346 177.354 175.900 0.179 0.000 1.178 195 Y CA 0.072 58.283 58.100 0.186 0.000 1.226 195 Y CB 0.072 38.617 38.460 0.142 0.000 1.144 195 Y HN 0.395 nan 8.280 nan 0.000 0.528 196 T N -3.008 111.701 114.554 0.259 0.000 2.899 196 T HA 0.133 4.483 4.350 0.001 0.000 0.284 196 T C 1.135 175.938 174.700 0.172 0.000 1.004 196 T CA -0.657 61.563 62.100 0.201 0.000 1.043 196 T CB 1.527 70.468 68.868 0.121 0.000 1.013 196 T HN 0.048 nan 8.240 nan 0.000 0.518 197 E N 0.397 120.689 120.200 0.152 0.000 2.110 197 E HA -0.080 4.270 4.350 0.001 0.000 0.193 197 E C 1.448 178.138 176.600 0.151 0.000 0.988 197 E CA 0.873 57.353 56.400 0.134 0.000 0.804 197 E CB -0.476 29.296 29.700 0.120 0.000 0.745 197 E HN 0.781 nan 8.360 nan 0.000 0.458 198 F N 1.476 121.444 119.950 0.030 0.000 2.171 198 F HA -0.156 4.372 4.527 0.001 0.000 0.300 198 F C 2.211 178.074 175.800 0.105 0.000 1.090 198 F CA 1.385 59.408 58.000 0.039 0.000 1.293 198 F CB -0.275 38.715 39.000 -0.015 0.000 1.013 198 F HN -0.003 nan 8.300 nan 0.000 0.486 199 A N 0.138 123.060 122.820 0.170 0.000 1.898 199 A HA -0.171 4.149 4.320 0.001 0.000 0.216 199 A C 2.236 179.901 177.584 0.135 0.000 1.181 199 A CA 1.694 53.876 52.037 0.240 0.000 0.620 199 A CB -0.596 18.610 19.000 0.344 0.000 0.819 199 A HN 0.437 nan 8.150 nan 0.000 0.442 200 K N 0.507 120.942 120.400 0.058 0.000 2.026 200 K HA -0.142 4.179 4.320 0.001 0.000 0.208 200 K C 2.445 179.023 176.600 -0.037 0.000 1.048 200 K CA 1.757 58.049 56.287 0.009 0.000 0.929 200 K CB -0.276 32.245 32.500 0.034 0.000 0.713 200 K HN 0.652 nan 8.250 nan 0.000 0.439 201 S N 1.218 116.883 115.700 -0.059 0.000 2.368 201 S HA -0.094 4.377 4.470 0.001 0.000 0.224 201 S C 1.883 176.404 174.600 -0.132 0.000 1.029 201 S CA 0.800 58.944 58.200 -0.093 0.000 0.988 201 S CB -0.097 63.050 63.200 -0.088 0.000 0.838 201 S HN 0.080 nan 8.310 nan 0.000 0.462 202 K N 0.749 121.051 120.400 -0.165 0.000 2.057 202 K HA 0.032 4.353 4.320 0.001 0.000 0.207 202 K C 1.778 178.344 176.600 -0.058 0.000 1.049 202 K CA 1.088 57.342 56.287 -0.055 0.000 0.931 202 K CB -0.822 31.703 32.500 0.042 0.000 0.714 202 K HN 0.526 nan 8.250 nan 0.000 0.440 203 F N 2.204 121.793 119.950 -0.600 0.000 2.113 203 F HA -0.113 4.415 4.527 0.001 0.000 0.297 203 F C 2.509 178.095 175.800 -0.356 0.000 1.103 203 F CA 1.330 58.634 58.000 -1.160 0.000 1.248 203 F CB -0.406 37.723 39.000 -1.451 0.000 0.999 203 F HN -0.072 nan 8.300 nan 0.000 0.475 204 R N 0.390 120.649 120.500 -0.402 0.000 2.096 204 R HA -0.183 4.157 4.340 0.001 0.000 0.240 204 R C 2.344 178.500 176.300 -0.239 0.000 1.139 204 R CA 2.181 58.083 56.100 -0.331 0.000 0.952 204 R CB -0.602 29.601 30.300 -0.163 0.000 0.854 204 R HN 0.434 nan 8.270 nan 0.000 0.436 205 L N -1.015 120.122 121.223 -0.142 0.000 2.046 205 L HA -0.191 4.149 4.340 0.001 0.000 0.208 205 L C 2.335 179.177 176.870 -0.047 0.000 1.077 205 L CA 1.372 56.165 54.840 -0.078 0.000 0.747 205 L CB -0.563 41.479 42.059 -0.028 0.000 0.896 205 L HN 0.403 nan 8.230 nan 0.000 0.432 206 W N 0.322 121.510 121.300 -0.186 0.000 2.355 206 W HA -0.180 4.481 4.660 0.001 0.000 0.309 206 W C 2.244 178.650 176.519 -0.189 0.000 1.206 206 W CA 1.682 58.964 57.345 -0.106 0.000 1.284 206 W CB -0.264 29.209 29.460 0.022 0.000 1.145 206 W HN -0.208 nan 8.180 nan 0.000 0.502 207 V N 1.404 121.230 119.914 -0.145 0.000 2.223 207 V HA -0.356 3.764 4.120 0.001 0.000 0.244 207 V C 2.400 178.269 176.094 -0.374 0.000 1.045 207 V CA 2.269 64.383 62.300 -0.310 0.000 1.000 207 V CB -1.362 30.269 31.823 -0.319 0.000 0.635 207 V HN 0.241 nan 8.190 nan 0.000 0.445 208 L N 0.132 121.188 121.223 -0.279 0.000 2.081 208 L HA -0.262 4.078 4.340 0.001 0.000 0.212 208 L C 2.318 179.047 176.870 -0.234 0.000 1.080 208 L CA 2.189 56.898 54.840 -0.219 0.000 0.754 208 L CB -0.805 41.153 42.059 -0.168 0.000 0.893 208 L HN 0.443 nan 8.230 nan 0.000 0.433 209 N N -0.113 118.421 118.700 -0.278 0.000 2.270 209 N HA -0.185 4.555 4.740 0.001 0.000 0.181 209 N C 1.858 177.136 175.510 -0.388 0.000 1.016 209 N CA 0.823 53.709 53.050 -0.273 0.000 0.870 209 N CB 0.094 38.442 38.487 -0.232 0.000 0.979 209 N HN 0.188 nan 8.380 nan 0.000 0.431 210 K N -0.890 119.134 120.400 -0.627 0.000 2.076 210 K HA -0.085 4.236 4.320 0.001 0.000 0.204 210 K C 0.928 177.092 176.600 -0.728 0.000 1.051 210 K CA 1.124 56.917 56.287 -0.824 0.000 0.949 210 K CB -0.024 31.675 32.500 -1.336 0.000 0.726 210 K HN 0.335 nan 8.250 nan 0.000 0.443 211 Y N -1.042 119.075 120.300 -0.304 0.000 2.497 211 Y HA 0.159 4.710 4.550 0.001 0.000 0.265 211 Y C 1.673 177.455 175.900 -0.197 0.000 1.111 211 Y CA 0.051 58.004 58.100 -0.245 0.000 1.288 211 Y CB 1.030 39.308 38.460 -0.304 0.000 1.082 211 Y HN 0.392 nan 8.280 nan 0.000 0.536 212 G N 0.466 109.211 108.800 -0.092 0.000 4.039 212 G HA2 -0.347 3.613 3.960 0.001 0.000 0.220 212 G HA3 -0.347 3.613 3.960 0.001 0.000 0.220 212 G C 0.358 175.212 174.900 -0.077 0.000 1.391 212 G CA 0.350 45.399 45.100 -0.084 0.000 0.920 212 G HN 0.443 nan 8.290 nan 0.000 0.599 213 S N 0.389 116.049 115.700 -0.067 0.000 2.532 213 S HA 0.705 5.175 4.470 0.001 0.000 0.301 213 S C 0.854 175.387 174.600 -0.113 0.000 1.083 213 S CA 0.116 58.268 58.200 -0.081 0.000 1.025 213 S CB 2.397 65.556 63.200 -0.067 0.000 1.056 213 S HN 1.194 nan 8.310 nan 0.000 0.494 214 L N 2.181 123.335 121.223 -0.115 0.000 2.129 214 L HA -0.134 4.207 4.340 0.001 0.000 0.212 214 L C 1.638 178.418 176.870 -0.150 0.000 1.087 214 L CA 2.006 56.762 54.840 -0.140 0.000 0.757 214 L CB -1.260 40.738 42.059 -0.102 0.000 0.896 214 L HN 0.768 nan 8.230 nan 0.000 0.434 215 N N -0.202 118.429 118.700 -0.115 0.000 2.039 215 N HA -0.229 4.512 4.740 0.001 0.000 0.193 215 N C 1.821 177.244 175.510 -0.146 0.000 1.044 215 N CA 1.503 54.489 53.050 -0.106 0.000 0.847 215 N CB -0.409 38.032 38.487 -0.076 0.000 1.030 215 N HN 0.396 nan 8.380 nan 0.000 0.422 216 E N 0.470 120.583 120.200 -0.145 0.000 2.118 216 E HA -0.111 4.239 4.350 0.001 0.000 0.195 216 E C 1.678 178.047 176.600 -0.386 0.000 0.992 216 E CA 0.693 56.984 56.400 -0.181 0.000 0.804 216 E CB -0.105 29.544 29.700 -0.084 0.000 0.741 216 E HN 0.115 nan 8.360 nan 0.000 0.458 217 V N 1.199 120.857 119.914 -0.427 0.000 2.307 217 V HA -0.265 3.856 4.120 0.001 0.000 0.245 217 V C 2.006 177.728 176.094 -0.619 0.000 1.045 217 V CA 1.965 63.808 62.300 -0.761 0.000 1.024 217 V CB -0.655 30.779 31.823 -0.648 0.000 0.651 217 V HN 0.343 nan 8.190 nan 0.000 0.449 218 N N 0.265 118.774 118.700 -0.319 0.000 2.149 218 N HA -0.153 4.588 4.740 0.001 0.000 0.188 218 N C 1.792 177.235 175.510 -0.112 0.000 1.019 218 N CA 1.311 54.277 53.050 -0.140 0.000 0.857 218 N CB -0.254 38.180 38.487 -0.089 0.000 0.997 218 N HN 0.548 nan 8.380 nan 0.000 0.426 219 K N 0.946 121.247 120.400 -0.166 0.000 1.985 219 K HA -0.006 4.315 4.320 0.001 0.000 0.210 219 K C 2.151 178.678 176.600 -0.123 0.000 1.047 219 K CA 1.266 57.480 56.287 -0.122 0.000 0.932 219 K CB -0.281 32.145 32.500 -0.123 0.000 0.716 219 K HN 0.097 nan 8.250 nan 0.000 0.439 220 A N 1.070 123.726 122.820 -0.273 0.000 1.883 220 A HA -0.177 4.144 4.320 0.001 0.000 0.217 220 A C 1.645 179.272 177.584 0.072 0.000 1.186 220 A CA 1.437 53.331 52.037 -0.239 0.000 0.624 220 A CB -0.777 17.764 19.000 -0.764 0.000 0.822 220 A HN 0.423 nan 8.150 nan 0.000 0.444 221 W N -0.998 120.207 121.300 -0.157 0.000 2.905 221 W HA 0.343 5.004 4.660 0.001 0.000 0.251 221 W C 1.611 178.113 176.519 -0.027 0.000 1.305 221 W CA 0.155 57.484 57.345 -0.028 0.000 1.465 221 W CB -1.141 28.333 29.460 0.022 0.000 1.122 221 W HN 0.619 nan 8.180 nan 0.000 0.659 222 G N 1.657 110.546 108.800 0.149 0.000 2.305 222 G HA2 -0.267 3.694 3.960 0.001 0.000 0.287 222 G HA3 -0.267 3.694 3.960 0.001 0.000 0.287 222 G C 0.369 175.316 174.900 0.078 0.000 1.036 222 G CA 0.842 45.988 45.100 0.076 0.000 0.887 222 G HN 0.286 nan 8.290 nan 0.000 0.505 223 T N -3.635 110.981 114.554 0.104 0.000 2.927 223 T HA 0.757 5.108 4.350 0.001 0.000 0.286 223 T C -0.214 174.510 174.700 0.040 0.000 1.040 223 T CA -0.786 61.364 62.100 0.084 0.000 1.010 223 T CB 2.397 71.359 68.868 0.157 0.000 1.177 223 T HN 0.291 nan 8.240 nan 0.000 0.546 224 K N 1.355 121.771 120.400 0.026 0.000 2.682 224 K HA 0.475 4.796 4.320 0.001 0.000 0.189 224 K C -1.218 175.385 176.600 0.006 0.000 1.062 224 K CA -0.718 55.572 56.287 0.006 0.000 0.997 224 K CB -0.906 31.593 32.500 -0.001 0.000 1.405 224 K HN 0.653 nan 8.250 nan 0.000 0.588 225 L N 3.904 125.132 121.223 0.009 0.000 2.305 225 L HA 0.336 4.677 4.340 0.001 0.000 0.281 225 L C 1.215 178.077 176.870 -0.012 0.000 1.085 225 L CA -0.545 54.300 54.840 0.007 0.000 0.813 225 L CB 0.873 42.944 42.059 0.020 0.000 1.157 225 L HN 0.435 nan 8.230 nan 0.000 0.436 226 I N 1.304 121.868 120.570 -0.010 0.000 2.584 226 I HA -0.040 4.130 4.170 0.001 0.000 0.255 226 I C 0.980 177.085 176.117 -0.021 0.000 1.145 226 I CA 0.820 62.110 61.300 -0.015 0.000 1.462 226 I CB 0.259 38.253 38.000 -0.011 0.000 1.102 226 I HN 0.740 nan 8.210 nan 0.000 0.433 227 S N -1.733 113.956 115.700 -0.018 0.000 2.638 227 S HA 0.418 4.889 4.470 0.001 0.000 0.274 227 S C 0.374 174.958 174.600 -0.028 0.000 1.157 227 S CA -0.688 57.497 58.200 -0.024 0.000 0.826 227 S CB 1.228 64.418 63.200 -0.016 0.000 1.139 227 S HN 0.047 nan 8.310 nan 0.000 0.474 228 E N 0.533 120.709 120.200 -0.039 0.000 2.204 228 E HA 0.089 4.439 4.350 0.001 0.000 0.194 228 E C 1.378 177.962 176.600 -0.027 0.000 0.989 228 E CA 0.524 56.894 56.400 -0.050 0.000 0.824 228 E CB -0.241 29.420 29.700 -0.065 0.000 0.756 228 E HN 0.454 nan 8.360 nan 0.000 0.477 229 L N 0.093 121.308 121.223 -0.014 0.000 2.549 229 L HA -0.001 4.339 4.340 0.001 0.000 0.230 229 L C 1.703 178.582 176.870 0.015 0.000 1.162 229 L CA 1.189 56.029 54.840 0.001 0.000 0.834 229 L CB -1.056 41.005 42.059 0.003 0.000 0.947 229 L HN 0.159 nan 8.230 nan 0.000 0.452 230 A N -0.962 121.869 122.820 0.018 0.000 2.220 230 A HA 0.174 4.494 4.320 0.001 0.000 0.211 230 A C 1.231 178.858 177.584 0.072 0.000 1.176 230 A CA -0.258 51.799 52.037 0.033 0.000 0.834 230 A CB 0.006 19.021 19.000 0.024 0.000 0.868 230 A HN 0.244 nan 8.150 nan 0.000 0.488 231 I N 2.441 123.060 120.570 0.081 0.000 2.453 231 I HA 0.115 4.285 4.170 0.001 0.000 0.300 231 I C -0.642 175.585 176.117 0.183 0.000 1.159 231 I CA 0.590 61.991 61.300 0.169 0.000 1.379 231 I CB -0.420 37.596 38.000 0.028 0.000 1.460 231 I HN 0.214 nan 8.210 nan 0.000 0.601 232 L N 7.592 128.954 121.223 0.232 0.000 2.309 232 L HA 0.641 4.982 4.340 0.001 0.000 0.261 232 L C -2.225 174.742 176.870 0.162 0.000 1.021 232 L CA -2.015 52.935 54.840 0.183 0.000 0.823 232 L CB 2.226 44.323 42.059 0.064 0.000 1.366 232 L HN 0.241 nan 8.230 nan 0.000 0.423 233 P HA 0.174 nan 4.420 nan 0.000 0.274 233 P C -2.669 174.316 177.300 -0.526 0.000 1.256 233 P CA -1.421 61.244 63.100 -0.726 0.000 0.795 233 P CB -0.529 30.601 31.700 -0.949 0.000 1.038 234 P HA -0.075 nan 4.420 nan 0.000 0.258 234 P C 0.937 178.151 177.300 -0.142 0.000 1.172 234 P CA 0.576 63.375 63.100 -0.502 0.000 0.762 234 P CB 0.208 31.341 31.700 -0.945 0.000 0.764 235 S N 1.520 117.174 115.700 -0.077 0.000 2.481 235 S HA -0.072 4.398 4.470 0.001 0.000 0.231 235 S C 0.533 175.120 174.600 -0.022 0.000 0.996 235 S CA 0.639 58.830 58.200 -0.015 0.000 0.942 235 S CB -0.280 62.906 63.200 -0.024 0.000 0.768 235 S HN 0.521 nan 8.310 nan 0.000 0.520 236 D N -0.684 119.711 120.400 -0.008 0.000 2.479 236 D HA 0.452 5.093 4.640 0.001 0.000 0.246 236 D C 0.812 177.172 176.300 0.099 0.000 1.336 236 D CA -0.074 53.945 54.000 0.031 0.000 0.967 236 D CB 1.150 41.974 40.800 0.040 0.000 1.275 236 D HN 0.138 nan 8.370 nan 0.000 0.577 237 G N 2.641 111.518 108.800 0.128 0.000 2.408 237 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 237 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 237 G C 1.109 176.193 174.900 0.306 0.000 1.150 237 G CA 0.660 45.936 45.100 0.293 0.000 0.776 237 G HN 0.563 nan 8.290 nan 0.000 0.542 238 E N -0.229 120.079 120.200 0.181 0.000 2.031 238 E HA -0.211 4.139 4.350 0.001 0.000 0.193 238 E C 2.409 179.099 176.600 0.149 0.000 0.994 238 E CA 1.143 57.628 56.400 0.142 0.000 0.800 238 E CB -0.203 29.550 29.700 0.088 0.000 0.752 238 E HN 0.449 nan 8.360 nan 0.000 0.447 239 Q N 0.102 119.985 119.800 0.138 0.000 2.084 239 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 239 Q C 2.066 178.164 176.000 0.164 0.000 0.978 239 Q CA 1.430 57.304 55.803 0.118 0.000 0.844 239 Q CB -0.412 28.379 28.738 0.087 0.000 0.898 239 Q HN 0.371 nan 8.270 nan 0.000 0.426 240 F N 0.921 120.922 119.950 0.084 0.000 2.171 240 F HA -0.162 4.366 4.527 0.002 0.000 0.300 240 F C 1.999 177.944 175.800 0.242 0.000 1.090 240 F CA 1.174 59.241 58.000 0.112 0.000 1.293 240 F CB -0.105 38.905 39.000 0.018 0.000 1.013 240 F HN 0.048 nan 8.300 nan 0.000 0.486 241 L N -0.760 120.645 121.223 0.304 0.000 2.156 241 L HA -0.192 4.148 4.340 0.001 0.000 0.208 241 L C 2.420 179.367 176.870 0.128 0.000 1.095 241 L CA 0.865 55.801 54.840 0.160 0.000 0.770 241 L CB -0.515 41.630 42.059 0.145 0.000 0.914 241 L HN 0.212 nan 8.230 nan 0.000 0.439 242 M N 0.064 119.757 119.600 0.154 0.000 2.099 242 M HA -0.134 4.347 4.480 0.001 0.000 0.262 242 M C 1.439 177.866 176.300 0.211 0.000 1.067 242 M CA 1.855 57.240 55.300 0.142 0.000 1.124 242 M CB -0.136 32.511 32.600 0.080 0.000 1.353 242 M HN 0.486 nan 8.290 nan 0.000 0.410 243 N N -2.286 116.476 118.700 0.104 0.000 1.850 243 N HA 0.009 4.750 4.740 0.001 0.000 0.230 243 N C 1.261 176.572 175.510 -0.332 0.000 1.419 243 N CA 0.695 53.657 53.050 -0.147 0.000 0.762 243 N CB -0.516 37.902 38.487 -0.116 0.000 1.047 243 N HN 0.224 nan 8.380 nan 0.000 0.503 244 G N 1.488 110.141 108.800 -0.245 0.000 2.450 244 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 244 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 244 G C 1.272 175.714 174.900 -0.764 0.000 1.130 244 G CA 1.330 46.209 45.100 -0.368 0.000 0.760 244 G HN 0.567 nan 8.290 nan 0.000 0.557 245 Y N -0.098 119.553 120.300 -1.082 0.000 2.403 245 Y HA 0.188 4.739 4.550 0.001 0.000 0.291 245 Y C 2.148 177.851 175.900 -0.329 0.000 1.143 245 Y CA 0.376 57.956 58.100 -0.865 0.000 1.257 245 Y CB -0.370 37.760 38.460 -0.551 0.000 0.984 245 Y HN 0.103 nan 8.280 nan 0.000 0.550 246 L N 0.906 121.592 121.223 -0.896 0.000 2.291 246 L HA -0.043 4.298 4.340 0.001 0.000 0.214 246 L C 1.499 178.215 176.870 -0.256 0.000 1.120 246 L CA 0.468 54.954 54.840 -0.590 0.000 0.799 246 L CB -0.523 41.165 42.059 -0.619 0.000 0.925 246 L HN 0.370 nan 8.230 nan 0.000 0.446 247 S N -1.031 114.549 115.700 -0.200 0.000 2.624 247 S HA 0.036 4.506 4.470 0.001 0.000 0.263 247 S C 0.922 175.522 174.600 -0.000 0.000 1.287 247 S CA -0.593 57.565 58.200 -0.070 0.000 0.990 247 S CB 1.091 64.268 63.200 -0.038 0.000 0.950 247 S HN 0.083 nan 8.310 nan 0.000 0.561 248 M N 0.994 120.628 119.600 0.057 0.000 2.117 248 M HA -0.043 4.437 4.480 0.001 0.000 0.262 248 M C 1.696 178.056 176.300 0.100 0.000 1.065 248 M CA 1.607 56.997 55.300 0.150 0.000 1.114 248 M CB -1.445 31.309 32.600 0.257 0.000 1.361 248 M HN 0.890 nan 8.290 nan 0.000 0.408 249 Y N -0.018 120.075 120.300 -0.344 0.000 2.097 249 Y HA -0.076 4.475 4.550 0.001 0.000 0.282 249 Y C 2.077 177.889 175.900 -0.146 0.000 1.152 249 Y CA 2.243 59.837 58.100 -0.843 0.000 1.136 249 Y CB -1.138 36.666 38.460 -1.092 0.000 0.975 249 Y HN 0.254 nan 8.280 nan 0.000 0.498 250 G N 0.414 109.180 108.800 -0.055 0.000 2.469 250 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 250 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 250 G C 1.627 176.602 174.900 0.125 0.000 1.136 250 G CA 1.199 46.370 45.100 0.118 0.000 0.759 250 G HN 0.468 nan 8.290 nan 0.000 0.562 251 K N 0.160 120.613 120.400 0.087 0.000 2.148 251 K HA -0.020 4.301 4.320 0.001 0.000 0.204 251 K C 1.940 178.659 176.600 0.198 0.000 1.050 251 K CA 1.124 57.494 56.287 0.138 0.000 0.942 251 K CB -0.020 32.565 32.500 0.142 0.000 0.724 251 K HN 0.155 nan 8.250 nan 0.000 0.446 252 D N 0.148 120.708 120.400 0.266 0.000 2.137 252 D HA -0.137 4.504 4.640 0.001 0.000 0.202 252 D C 1.756 178.255 176.300 0.332 0.000 0.970 252 D CA 0.888 55.196 54.000 0.513 0.000 0.837 252 D CB -0.225 41.114 40.800 0.899 0.000 0.981 252 D HN 0.129 nan 8.370 nan 0.000 0.475 253 Y N 1.810 122.052 120.300 -0.097 0.000 2.145 253 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 253 Y C 2.168 177.951 175.900 -0.194 0.000 1.145 253 Y CA 1.310 59.160 58.100 -0.415 0.000 1.148 253 Y CB -0.564 37.328 38.460 -0.946 0.000 0.981 253 Y HN -0.111 nan 8.280 nan 0.000 0.507 254 L N 0.175 121.296 121.223 -0.169 0.000 2.083 254 L HA -0.225 4.116 4.340 0.001 0.000 0.209 254 L C 2.580 179.381 176.870 -0.115 0.000 1.083 254 L CA 1.949 56.705 54.840 -0.139 0.000 0.752 254 L CB -0.642 41.461 42.059 0.074 0.000 0.899 254 L HN 0.329 nan 8.230 nan 0.000 0.433 255 E N -0.357 119.804 120.200 -0.065 0.000 2.110 255 E HA -0.280 4.071 4.350 0.001 0.000 0.193 255 E C 2.077 178.526 176.600 -0.251 0.000 0.988 255 E CA 1.498 57.854 56.400 -0.073 0.000 0.804 255 E CB -0.178 29.587 29.700 0.108 0.000 0.745 255 E HN 0.490 nan 8.360 nan 0.000 0.458 256 W N 0.238 121.114 121.300 -0.707 0.000 2.378 256 W HA -0.236 4.425 4.660 0.001 0.000 0.313 256 W C 1.976 178.222 176.519 -0.455 0.000 1.197 256 W CA 1.737 58.543 57.345 -0.898 0.000 1.304 256 W CB -0.913 27.990 29.460 -0.929 0.000 1.148 256 W HN 0.141 nan 8.180 nan 0.000 0.494 257 Y N 1.341 121.213 120.300 -0.714 0.000 2.114 257 Y HA -0.358 4.193 4.550 0.001 0.000 0.282 257 Y C 2.796 178.460 175.900 -0.393 0.000 1.165 257 Y CA 2.999 60.632 58.100 -0.778 0.000 1.148 257 Y CB -0.927 37.047 38.460 -0.811 0.000 0.972 257 Y HN 0.227 nan 8.280 nan 0.000 0.504 258 Q N -1.032 118.669 119.800 -0.165 0.000 2.269 258 Q HA -0.015 4.325 4.340 0.001 0.000 0.201 258 Q C 2.337 178.268 176.000 -0.114 0.000 0.946 258 Q CA 0.868 56.620 55.803 -0.084 0.000 0.877 258 Q CB -0.342 28.403 28.738 0.011 0.000 0.963 258 Q HN 0.564 nan 8.270 nan 0.000 0.472 259 G N 1.369 110.057 108.800 -0.187 0.000 2.432 259 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 259 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 259 G C 1.329 176.125 174.900 -0.173 0.000 1.135 259 G CA 0.591 45.614 45.100 -0.128 0.000 0.767 259 G HN 0.299 nan 8.290 nan 0.000 0.550 260 I N 1.005 121.365 120.570 -0.350 0.000 2.163 260 I HA -0.109 4.062 4.170 0.001 0.000 0.243 260 I C 2.817 178.812 176.117 -0.203 0.000 1.085 260 I CA 0.842 61.944 61.300 -0.330 0.000 1.347 260 I CB -1.203 36.498 38.000 -0.499 0.000 1.044 260 I HN 0.179 nan 8.210 nan 0.000 0.408 261 L N 0.157 121.254 121.223 -0.211 0.000 2.093 261 L HA -0.174 4.166 4.340 0.001 0.000 0.208 261 L C 2.464 179.342 176.870 0.014 0.000 1.085 261 L CA 1.269 56.041 54.840 -0.113 0.000 0.755 261 L CB -0.614 41.383 42.059 -0.104 0.000 0.904 261 L HN 0.284 nan 8.230 nan 0.000 0.435 262 E N 0.032 120.245 120.200 0.022 0.000 2.150 262 E HA -0.164 4.187 4.350 0.001 0.000 0.193 262 E C 1.859 178.472 176.600 0.023 0.000 0.985 262 E CA 0.830 57.263 56.400 0.055 0.000 0.814 262 E CB -0.034 29.730 29.700 0.107 0.000 0.752 262 E HN 0.455 nan 8.360 nan 0.000 0.466 263 N N 0.237 118.947 118.700 0.018 0.000 2.216 263 N HA -0.140 4.601 4.740 0.001 0.000 0.183 263 N C 1.694 177.219 175.510 0.025 0.000 1.017 263 N CA 0.957 54.020 53.050 0.022 0.000 0.861 263 N CB -0.358 38.143 38.487 0.022 0.000 0.986 263 N HN 0.233 nan 8.380 nan 0.000 0.428 264 H N 0.755 119.776 119.070 -0.083 0.000 2.321 264 H HA 0.003 4.560 4.556 0.001 0.000 0.300 264 H C 1.601 176.881 175.328 -0.079 0.000 1.087 264 H CA 2.046 58.040 56.048 -0.090 0.000 1.319 264 H CB -0.378 29.317 29.762 -0.111 0.000 1.379 264 H HN 0.050 nan 8.280 nan 0.000 0.501 265 T N 0.606 115.092 114.554 -0.113 0.000 2.720 265 T HA -0.151 4.200 4.350 0.001 0.000 0.268 265 T C 1.887 176.464 174.700 -0.205 0.000 1.037 265 T CA 1.871 63.820 62.100 -0.252 0.000 1.144 265 T CB -0.092 68.578 68.868 -0.332 0.000 0.864 265 T HN 0.399 nan 8.240 nan 0.000 0.444 266 K N 0.313 120.644 120.400 -0.117 0.000 2.097 266 K HA 0.035 4.356 4.320 0.001 0.000 0.205 266 K C 2.155 178.724 176.600 -0.051 0.000 1.050 266 K CA 0.672 56.920 56.287 -0.066 0.000 0.938 266 K CB -0.296 32.188 32.500 -0.027 0.000 0.718 266 K HN 0.136 nan 8.250 nan 0.000 0.442 267 L N 2.036 123.216 121.223 -0.071 0.000 1.961 267 L HA -0.132 4.209 4.340 0.001 0.000 0.210 267 L C 2.095 178.933 176.870 -0.053 0.000 1.072 267 L CA 1.504 56.307 54.840 -0.061 0.000 0.749 267 L CB -0.539 41.473 42.059 -0.078 0.000 0.889 267 L HN 0.250 nan 8.230 nan 0.000 0.432 268 I N -2.561 117.935 120.570 -0.123 0.000 2.423 268 I HA -0.070 4.101 4.170 0.001 0.000 0.254 268 I C 2.189 178.351 176.117 0.074 0.000 1.151 268 I CA 1.502 62.814 61.300 0.020 0.000 1.421 268 I CB -1.419 36.562 38.000 -0.031 0.000 1.079 268 I HN 0.278 nan 8.210 nan 0.000 0.431 269 G N 0.879 109.677 108.800 -0.003 0.000 2.408 269 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 269 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 269 G C 1.593 176.600 174.900 0.179 0.000 1.150 269 G CA 0.781 45.918 45.100 0.061 0.000 0.776 269 G HN 0.604 nan 8.290 nan 0.000 0.542 270 E N 0.252 120.518 120.200 0.110 0.000 2.047 270 E HA -0.073 4.277 4.350 0.001 0.000 0.191 270 E C 2.529 179.197 176.600 0.112 0.000 0.987 270 E CA 0.613 57.076 56.400 0.105 0.000 0.799 270 E CB -0.199 29.530 29.700 0.047 0.000 0.752 270 E HN 0.450 nan 8.360 nan 0.000 0.449 271 L N 0.573 121.864 121.223 0.114 0.000 2.017 271 L HA -0.156 4.185 4.340 0.001 0.000 0.208 271 L C 2.798 179.764 176.870 0.160 0.000 1.073 271 L CA 1.188 56.113 54.840 0.141 0.000 0.745 271 L CB -0.586 41.574 42.059 0.169 0.000 0.894 271 L HN 0.178 nan 8.230 nan 0.000 0.432 272 A N -0.771 122.142 122.820 0.154 0.000 1.858 272 A HA -0.232 4.089 4.320 0.001 0.000 0.216 272 A C 2.189 179.728 177.584 -0.076 0.000 1.190 272 A CA 1.475 53.472 52.037 -0.067 0.000 0.617 272 A CB -0.887 18.029 19.000 -0.141 0.000 0.827 272 A HN 0.414 nan 8.150 nan 0.000 0.443 273 H N 0.141 119.241 119.070 0.051 0.000 2.387 273 H HA -0.099 4.458 4.556 0.001 0.000 0.299 273 H C 1.866 177.200 175.328 0.011 0.000 1.099 273 H CA 1.689 57.769 56.048 0.054 0.000 1.315 273 H CB -0.152 29.631 29.762 0.035 0.000 1.380 273 H HN 0.447 nan 8.280 nan 0.000 0.513 274 N N 0.583 119.335 118.700 0.087 0.000 2.142 274 N HA -0.081 4.659 4.740 0.001 0.000 0.186 274 N C 2.033 177.504 175.510 -0.066 0.000 1.023 274 N CA 1.151 54.213 53.050 0.021 0.000 0.852 274 N CB -0.266 38.230 38.487 0.013 0.000 0.998 274 N HN 0.321 nan 8.380 nan 0.000 0.424 275 A N -0.493 122.191 122.820 -0.225 0.000 1.970 275 A HA 0.101 4.421 4.320 0.001 0.000 0.216 275 A C 1.618 178.954 177.584 -0.413 0.000 1.170 275 A CA 0.705 52.479 52.037 -0.438 0.000 0.645 275 A CB -0.392 18.162 19.000 -0.743 0.000 0.816 275 A HN 0.259 nan 8.150 nan 0.000 0.447 276 F N -0.877 119.144 119.950 0.118 0.000 2.653 276 F HA 0.089 4.616 4.527 0.001 0.000 0.288 276 F C 1.743 177.666 175.800 0.204 0.000 1.121 276 F CA -0.033 58.103 58.000 0.227 0.000 1.384 276 F CB 0.006 39.050 39.000 0.074 0.000 1.115 276 F HN 0.032 nan 8.300 nan 0.000 0.599 277 D N 0.833 121.397 120.400 0.273 0.000 2.126 277 D HA -0.202 4.439 4.640 0.001 0.000 0.190 277 D C 2.386 178.767 176.300 0.136 0.000 1.001 277 D CA 2.549 56.674 54.000 0.209 0.000 0.841 277 D CB -0.816 40.099 40.800 0.191 0.000 0.949 277 D HN 0.294 nan 8.370 nan 0.000 0.446 278 T N -1.992 112.612 114.554 0.083 0.000 2.674 278 T HA -0.129 4.222 4.350 0.001 0.000 0.265 278 T C 2.056 176.740 174.700 -0.027 0.000 1.039 278 T CA 2.129 64.242 62.100 0.021 0.000 1.150 278 T CB -0.991 67.874 68.868 -0.006 0.000 0.864 278 T HN 0.045 nan 8.240 nan 0.000 0.427 279 T N 1.563 116.071 114.554 -0.077 0.000 2.639 279 T HA 0.079 4.430 4.350 0.001 0.000 0.261 279 T C 1.638 176.123 174.700 -0.358 0.000 1.053 279 T CA 1.445 63.358 62.100 -0.311 0.000 1.158 279 T CB -0.616 67.898 68.868 -0.589 0.000 0.863 279 T HN 0.436 nan 8.240 nan 0.000 0.413 280 F N 1.771 121.763 119.950 0.070 0.000 2.317 280 F HA 0.144 4.672 4.527 0.001 0.000 0.293 280 F C 1.343 177.165 175.800 0.037 0.000 1.085 280 F CA 0.042 58.071 58.000 0.048 0.000 1.390 280 F CB -0.568 38.458 39.000 0.044 0.000 1.077 280 F HN 0.187 nan 8.300 nan 0.000 0.517 281 Q N 1.025 120.962 119.800 0.228 0.000 2.439 281 Q HA -0.177 4.164 4.340 0.001 0.000 0.325 281 Q C -1.057 175.015 176.000 0.120 0.000 1.372 281 Q CA 0.529 56.419 55.803 0.145 0.000 0.909 281 Q CB -2.606 26.185 28.738 0.089 0.000 1.167 281 Q HN 0.371 nan 8.270 nan 0.000 0.418 282 V N -4.341 115.639 119.914 0.111 0.000 3.074 282 V HA 0.863 4.984 4.120 0.001 0.000 0.314 282 V C -2.469 173.620 176.094 -0.009 0.000 1.117 282 V CA -2.616 59.708 62.300 0.040 0.000 1.014 282 V CB 1.639 33.461 31.823 -0.002 0.000 1.057 282 V HN 0.134 nan 8.190 nan 0.000 0.438 283 P HA 0.483 nan 4.420 nan 0.000 0.269 283 P C -0.842 176.356 177.300 -0.171 0.000 1.209 283 P CA 0.161 63.223 63.100 -0.064 0.000 0.776 283 P CB 0.358 32.017 31.700 -0.069 0.000 0.876 284 I N 1.318 121.784 120.570 -0.173 0.000 2.474 284 I HA 0.651 4.821 4.170 0.001 0.000 0.294 284 I C 0.699 176.684 176.117 -0.221 0.000 1.005 284 I CA -0.317 60.816 61.300 -0.278 0.000 1.113 284 I CB 2.299 40.086 38.000 -0.355 0.000 1.289 284 I HN 0.403 nan 8.210 nan 0.000 0.436 285 G N 3.248 111.867 108.800 -0.302 0.000 2.798 285 G HA2 0.899 4.859 3.960 0.001 0.000 0.286 285 G HA3 0.899 4.859 3.960 0.001 0.000 0.286 285 G C -1.829 173.101 174.900 0.050 0.000 1.389 285 G CA -0.609 44.395 45.100 -0.159 0.000 0.894 285 G HN 0.818 nan 8.290 nan 0.000 0.488 286 A N -0.426 122.568 122.820 0.291 0.000 2.593 286 A HA 0.867 5.187 4.320 0.001 0.000 0.290 286 A C -0.889 176.968 177.584 0.455 0.000 1.126 286 A CA -0.761 51.506 52.037 0.383 0.000 0.695 286 A CB 1.688 20.867 19.000 0.297 0.000 1.290 286 A HN 0.605 nan 8.150 nan 0.000 0.414 287 K N 0.043 120.645 120.400 0.336 0.000 2.267 287 K HA 0.777 5.098 4.320 0.001 0.000 0.246 287 K C -1.417 175.327 176.600 0.241 0.000 0.954 287 K CA -0.405 56.020 56.287 0.229 0.000 0.824 287 K CB 2.276 34.824 32.500 0.080 0.000 1.167 287 K HN 0.535 nan 8.250 nan 0.000 0.431 288 I N 1.665 122.330 120.570 0.158 0.000 2.466 288 I HA 0.297 4.468 4.170 0.001 0.000 0.289 288 I C -0.283 175.875 176.117 0.067 0.000 1.026 288 I CA -0.833 60.568 61.300 0.170 0.000 1.078 288 I CB 2.008 40.041 38.000 0.056 0.000 1.249 288 I HN 0.708 nan 8.210 nan 0.000 0.429 289 A N 3.985 126.934 122.820 0.215 0.000 2.366 289 A HA 0.595 4.916 4.320 0.001 0.000 0.249 289 A C 0.606 178.188 177.584 -0.003 0.000 1.084 289 A CA -0.198 51.916 52.037 0.128 0.000 0.794 289 A CB 0.319 19.536 19.000 0.361 0.000 1.034 289 A HN 0.890 nan 8.150 nan 0.000 0.491 290 G N 0.459 109.159 108.800 -0.167 0.000 3.058 290 G HA2 0.462 4.423 3.960 0.001 0.000 0.316 290 G HA3 0.462 4.423 3.960 0.001 0.000 0.316 290 G C -0.364 174.654 174.900 0.196 0.000 0.951 290 G CA -0.216 44.861 45.100 -0.037 0.000 1.535 290 G HN 0.644 nan 8.290 nan 0.000 0.500 291 V N 3.632 123.617 119.914 0.118 0.000 2.071 291 V HA 0.058 4.179 4.120 0.001 0.000 0.254 291 V C 1.358 177.300 176.094 -0.253 0.000 1.456 291 V CA -0.277 61.780 62.300 -0.404 0.000 1.383 291 V CB -1.272 30.345 31.823 -0.343 0.000 1.433 291 V HN 0.936 nan 8.190 nan 0.000 0.499 292 H N 0.637 119.753 119.070 0.077 0.000 2.495 292 H HA -0.013 4.544 4.556 0.001 0.000 0.287 292 H C 0.807 176.350 175.328 0.358 0.000 1.033 292 H CA 0.022 56.230 56.048 0.266 0.000 1.307 292 H CB -0.215 29.718 29.762 0.284 0.000 1.401 292 H HN 0.659 nan 8.280 nan 0.000 0.555 293 W N 0.487 121.733 121.300 -0.090 0.000 2.215 293 W HA 0.368 5.028 4.660 0.001 0.000 0.342 293 W C 0.063 176.639 176.519 0.094 0.000 1.237 293 W CA -1.078 56.296 57.345 0.048 0.000 1.283 293 W CB 0.887 30.298 29.460 -0.082 0.000 1.131 293 W HN -0.006 nan 8.180 nan 0.000 0.606 294 Q N 0.165 120.149 119.800 0.307 0.000 2.481 294 Q HA -0.359 3.982 4.340 0.001 0.000 0.258 294 Q C 0.595 176.604 176.000 0.014 0.000 0.961 294 Q CA 1.729 57.612 55.803 0.133 0.000 1.121 294 Q CB -2.795 25.967 28.738 0.040 0.000 1.503 294 Q HN 0.935 nan 8.270 nan 0.000 0.544 295 Y N 2.342 122.638 120.300 -0.006 0.000 2.089 295 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 295 Y C 1.720 177.404 175.900 -0.361 0.000 1.139 295 Y CA 2.335 60.362 58.100 -0.120 0.000 1.123 295 Y CB 0.081 38.593 38.460 0.087 0.000 0.980 295 Y HN 0.444 nan 8.280 nan 0.000 0.493 296 N N 0.426 119.225 118.700 0.164 0.000 2.376 296 N HA -0.031 4.710 4.740 0.001 0.000 0.249 296 N C -0.899 174.505 175.510 -0.177 0.000 1.140 296 N CA -0.063 53.011 53.050 0.040 0.000 0.870 296 N CB -0.896 37.749 38.487 0.264 0.000 1.124 296 N HN 0.277 nan 8.380 nan 0.000 0.505 297 N N 2.579 121.002 118.700 -0.461 0.000 2.483 297 N HA 0.057 4.798 4.740 0.001 0.000 0.264 297 N C -1.291 173.936 175.510 -0.471 0.000 1.197 297 N CA -1.078 51.414 53.050 -0.931 0.000 0.927 297 N CB 1.542 39.621 38.487 -0.679 0.000 1.065 297 N HN 0.094 nan 8.380 nan 0.000 0.461 298 P HA -0.120 nan 4.420 nan 0.000 0.216 298 P C 1.103 178.345 177.300 -0.098 0.000 1.153 298 P CA 1.743 64.757 63.100 -0.143 0.000 0.848 298 P CB 0.049 31.715 31.700 -0.056 0.000 0.787 299 T N -0.973 113.519 114.554 -0.103 0.000 2.852 299 T HA 0.014 4.365 4.350 0.001 0.000 0.256 299 T C 1.468 176.145 174.700 -0.039 0.000 1.038 299 T CA 0.465 62.541 62.100 -0.041 0.000 1.141 299 T CB -0.981 67.880 68.868 -0.012 0.000 0.869 299 T HN 0.219 nan 8.240 nan 0.000 0.439 300 I N 0.822 121.336 120.570 -0.093 0.000 2.620 300 I HA 0.471 4.642 4.170 0.001 0.000 0.280 300 I C -2.937 173.073 176.117 -0.178 0.000 1.143 300 I CA -3.019 58.226 61.300 -0.092 0.000 1.163 300 I CB 1.074 39.046 38.000 -0.047 0.000 1.461 300 I HN -0.119 nan 8.210 nan 0.000 0.530 301 P HA -0.042 nan 4.420 nan 0.000 0.263 301 P C -0.149 176.991 177.300 -0.267 0.000 1.195 301 P CA 0.759 63.682 63.100 -0.294 0.000 0.762 301 P CB 0.134 31.715 31.700 -0.198 0.000 0.799 302 H N 1.511 120.440 119.070 -0.236 0.000 2.791 302 H HA -0.143 4.413 4.556 0.001 0.000 0.302 302 H C 1.453 176.665 175.328 -0.194 0.000 1.198 302 H CA 0.952 56.862 56.048 -0.229 0.000 1.145 302 H CB -2.155 27.447 29.762 -0.267 0.000 1.385 302 H HN 0.726 nan 8.280 nan 0.000 0.409 303 G N -0.526 108.204 108.800 -0.116 0.000 2.708 303 G HA2 0.120 4.081 3.960 0.001 0.000 0.210 303 G HA3 0.120 4.081 3.960 0.001 0.000 0.210 303 G C 1.349 176.175 174.900 -0.124 0.000 1.141 303 G CA 0.811 45.852 45.100 -0.098 0.000 0.788 303 G HN 0.605 nan 8.290 nan 0.000 0.531 304 A N -0.132 122.575 122.820 -0.189 0.000 2.074 304 A HA 0.377 4.698 4.320 0.001 0.000 0.200 304 A C 1.859 179.282 177.584 -0.268 0.000 1.335 304 A CA 0.759 52.604 52.037 -0.320 0.000 0.922 304 A CB 0.287 18.808 19.000 -0.800 0.000 0.972 304 A HN 0.284 nan 8.150 nan 0.000 0.475 305 E N 0.779 120.889 120.200 -0.150 0.000 2.046 305 E HA -0.123 4.228 4.350 0.001 0.000 0.190 305 E C 1.784 178.366 176.600 -0.030 0.000 0.982 305 E CA 1.281 57.689 56.400 0.012 0.000 0.800 305 E CB -0.109 29.677 29.700 0.144 0.000 0.756 305 E HN 0.496 nan 8.360 nan 0.000 0.449 306 K N 0.186 120.547 120.400 -0.066 0.000 2.032 306 K HA -0.135 4.186 4.320 0.001 0.000 0.209 306 K C -0.751 175.749 176.600 -0.168 0.000 1.048 306 K CA 1.503 57.761 56.287 -0.047 0.000 0.927 306 K CB -0.892 31.620 32.500 0.020 0.000 0.712 306 K HN 0.078 nan 8.250 nan 0.000 0.441 307 P HA -0.113 nan 4.420 nan 0.000 0.218 307 P C 0.756 177.958 177.300 -0.163 0.000 1.149 307 P CA 1.296 63.961 63.100 -0.724 0.000 0.817 307 P CB 0.065 31.368 31.700 -0.662 0.000 0.785 308 A N -0.917 121.830 122.820 -0.121 0.000 2.216 308 A HA 0.273 4.594 4.320 0.001 0.000 0.214 308 A C 1.775 179.239 177.584 -0.201 0.000 1.160 308 A CA 1.308 53.266 52.037 -0.132 0.000 0.725 308 A CB -1.387 17.502 19.000 -0.186 0.000 0.784 308 A HN 0.276 nan 8.150 nan 0.000 0.472 309 G N -3.002 105.790 108.800 -0.014 0.000 2.179 309 G HA2 -0.220 3.741 3.960 0.001 0.000 0.220 309 G HA3 -0.220 3.741 3.960 0.001 0.000 0.220 309 G C -0.204 174.695 174.900 -0.001 0.000 0.990 309 G CA 0.117 45.247 45.100 0.050 0.000 0.646 309 G HN 0.383 nan 8.290 nan 0.000 0.517 310 Y N 1.616 121.935 120.300 0.033 0.000 2.594 310 Y HA 0.495 5.046 4.550 0.001 0.000 0.342 310 Y C 1.069 176.792 175.900 -0.295 0.000 1.010 310 Y CA -1.275 56.722 58.100 -0.173 0.000 1.270 310 Y CB 0.520 38.885 38.460 -0.157 0.000 1.125 310 Y HN 0.261 nan 8.280 nan 0.000 0.513 311 N N 1.114 119.748 118.700 -0.109 0.000 2.397 311 N HA -0.058 4.683 4.740 0.001 0.000 0.190 311 N C -0.858 174.520 175.510 -0.219 0.000 1.099 311 N CA 0.423 53.388 53.050 -0.141 0.000 0.876 311 N CB 0.756 39.236 38.487 -0.012 0.000 1.143 311 N HN 0.513 nan 8.380 nan 0.000 0.468 312 D N -0.229 120.045 120.400 -0.209 0.000 2.323 312 D HA 0.113 4.754 4.640 0.001 0.000 0.242 312 D C 0.017 176.279 176.300 -0.063 0.000 1.347 312 D CA -0.513 53.417 54.000 -0.116 0.000 0.988 312 D CB 0.012 40.817 40.800 0.009 0.000 1.314 312 D HN 0.023 nan 8.370 nan 0.000 0.564 313 Y N 1.444 121.769 120.300 0.042 0.000 2.274 313 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 313 Y C 2.593 178.512 175.900 0.031 0.000 1.145 313 Y CA 1.214 59.320 58.100 0.010 0.000 1.203 313 Y CB 0.059 38.484 38.460 -0.058 0.000 0.984 313 Y HN 0.338 nan 8.280 nan 0.000 0.533 314 S N -1.046 114.770 115.700 0.193 0.000 2.368 314 S HA -0.236 4.235 4.470 0.001 0.000 0.225 314 S C 2.038 176.721 174.600 0.139 0.000 1.030 314 S CA 1.218 59.500 58.200 0.138 0.000 0.999 314 S CB -0.424 62.850 63.200 0.123 0.000 0.844 314 S HN 0.541 nan 8.310 nan 0.000 0.459 315 H N -0.042 119.080 119.070 0.086 0.000 2.428 315 H HA 0.029 4.586 4.556 0.001 0.000 0.296 315 H C 2.120 177.519 175.328 0.119 0.000 1.062 315 H CA 1.381 57.484 56.048 0.091 0.000 1.350 315 H CB -0.158 29.650 29.762 0.076 0.000 1.403 315 H HN 0.366 nan 8.280 nan 0.000 0.533 316 L N 0.959 122.322 121.223 0.232 0.000 2.027 316 L HA -0.132 4.209 4.340 0.001 0.000 0.206 316 L C 2.341 179.381 176.870 0.283 0.000 1.074 316 L CA 1.296 56.291 54.840 0.258 0.000 0.745 316 L CB -0.784 41.431 42.059 0.260 0.000 0.898 316 L HN 0.194 nan 8.230 nan 0.000 0.433 317 L N -0.663 120.665 121.223 0.176 0.000 2.191 317 L HA -0.194 4.147 4.340 0.001 0.000 0.212 317 L C 2.038 179.005 176.870 0.161 0.000 1.103 317 L CA 0.880 55.791 54.840 0.119 0.000 0.769 317 L CB -0.808 41.255 42.059 0.005 0.000 0.908 317 L HN 0.307 nan 8.230 nan 0.000 0.438 318 D N 0.327 120.777 120.400 0.083 0.000 2.178 318 D HA -0.124 4.516 4.640 0.001 0.000 0.202 318 D C 2.204 178.535 176.300 0.052 0.000 0.974 318 D CA 1.350 55.359 54.000 0.015 0.000 0.841 318 D CB 0.173 40.891 40.800 -0.136 0.000 0.953 318 D HN 0.317 nan 8.370 nan 0.000 0.478 319 A N -0.182 122.703 122.820 0.107 0.000 1.968 319 A HA -0.098 4.223 4.320 0.001 0.000 0.217 319 A C 1.908 179.534 177.584 0.071 0.000 1.169 319 A CA 0.671 52.755 52.037 0.079 0.000 0.638 319 A CB -0.666 18.384 19.000 0.083 0.000 0.812 319 A HN 0.098 nan 8.150 nan 0.000 0.446 320 F N 0.118 120.086 119.950 0.031 0.000 2.163 320 F HA -0.048 4.480 4.527 0.001 0.000 0.297 320 F C 2.251 178.068 175.800 0.028 0.000 1.094 320 F CA 1.779 59.803 58.000 0.040 0.000 1.290 320 F CB -0.249 38.779 39.000 0.045 0.000 1.017 320 F HN 0.140 nan 8.300 nan 0.000 0.483 321 K N 0.920 121.445 120.400 0.209 0.000 2.032 321 K HA -0.178 4.142 4.320 0.001 0.000 0.209 321 K C 2.192 178.826 176.600 0.056 0.000 1.048 321 K CA 2.102 58.453 56.287 0.107 0.000 0.927 321 K CB -0.636 31.906 32.500 0.070 0.000 0.712 321 K HN 0.252 nan 8.250 nan 0.000 0.441 322 S N -0.328 115.394 115.700 0.038 0.000 2.383 322 S HA -0.031 4.439 4.470 0.001 0.000 0.227 322 S C 2.144 176.739 174.600 -0.009 0.000 1.026 322 S CA 0.813 59.017 58.200 0.006 0.000 0.981 322 S CB -0.481 62.720 63.200 0.001 0.000 0.818 322 S HN 0.348 nan 8.310 nan 0.000 0.472 323 A N 1.382 124.200 122.820 -0.004 0.000 2.206 323 A HA 0.239 4.560 4.320 0.001 0.000 0.211 323 A C 0.851 178.466 177.584 0.050 0.000 1.158 323 A CA 0.322 52.357 52.037 -0.004 0.000 0.761 323 A CB -0.658 18.306 19.000 -0.061 0.000 0.801 323 A HN 0.539 nan 8.150 nan 0.000 0.473 324 K N -1.263 119.165 120.400 0.048 0.000 3.162 324 K HA -0.148 4.173 4.320 0.001 0.000 0.268 324 K C -1.050 175.695 176.600 0.241 0.000 1.062 324 K CA 0.591 56.929 56.287 0.084 0.000 0.769 324 K CB -2.036 30.393 32.500 -0.119 0.000 1.274 324 K HN 0.510 nan 8.250 nan 0.000 0.478 325 L N 0.719 122.050 121.223 0.180 0.000 2.346 325 L HA 0.383 4.724 4.340 0.001 0.000 0.276 325 L C 0.336 177.350 176.870 0.240 0.000 1.006 325 L CA -1.190 53.750 54.840 0.168 0.000 0.817 325 L CB 1.486 43.585 42.059 0.068 0.000 1.272 325 L HN -0.000 nan 8.230 nan 0.000 0.421 326 D N 1.262 121.748 120.400 0.143 0.000 2.339 326 D HA 0.284 4.925 4.640 0.001 0.000 0.245 326 D C -0.452 175.958 176.300 0.182 0.000 1.115 326 D CA -0.019 54.047 54.000 0.110 0.000 0.917 326 D CB 2.303 43.110 40.800 0.013 0.000 1.192 326 D HN 0.084 nan 8.370 nan 0.000 0.428 327 V N 0.850 120.813 119.914 0.082 0.000 2.581 327 V HA 0.508 4.628 4.120 0.001 0.000 0.303 327 V C -0.636 175.510 176.094 0.086 0.000 1.041 327 V CA -0.167 62.136 62.300 0.006 0.000 0.907 327 V CB 2.000 33.619 31.823 -0.340 0.000 0.994 327 V HN 0.544 nan 8.190 nan 0.000 0.442 328 T N 7.178 121.833 114.554 0.169 0.000 2.809 328 T HA 0.438 4.789 4.350 0.001 0.000 0.284 328 T C -1.011 173.825 174.700 0.225 0.000 0.992 328 T CA -0.019 62.229 62.100 0.247 0.000 0.957 328 T CB 0.831 69.900 68.868 0.335 0.000 0.942 328 T HN 0.511 nan 8.240 nan 0.000 0.439 329 F N 3.796 123.825 119.950 0.132 0.000 2.410 329 F HA 0.371 4.899 4.527 0.001 0.000 0.349 329 F C 1.494 177.377 175.800 0.137 0.000 1.117 329 F CA -0.962 57.098 58.000 0.101 0.000 1.104 329 F CB 1.266 40.330 39.000 0.106 0.000 1.122 329 F HN 0.574 nan 8.300 nan 0.000 0.483 330 T N 1.003 115.266 114.554 -0.486 0.000 3.324 330 T HA 0.133 4.484 4.350 0.001 0.000 0.250 330 T C 0.155 174.688 174.700 -0.278 0.000 1.059 330 T CA -0.200 61.727 62.100 -0.288 0.000 0.951 330 T CB -0.969 67.789 68.868 -0.183 0.000 1.030 330 T HN 0.540 nan 8.240 nan 0.000 0.576 331 C N 1.679 120.770 119.300 -0.349 0.000 3.362 331 C HA 0.504 4.964 4.460 0.001 0.000 0.276 331 C C 0.697 175.765 174.990 0.129 0.000 1.102 331 C CA -0.762 58.207 59.018 -0.083 0.000 1.361 331 C CB -1.125 26.557 27.740 -0.097 0.000 1.822 331 C HN 0.726 nan 8.230 nan 0.000 0.538 332 L N 2.784 124.082 121.223 0.125 0.000 2.693 332 L HA 0.263 4.604 4.340 0.001 0.000 0.235 332 L C 2.097 178.954 176.870 -0.022 0.000 1.127 332 L CA 0.310 55.185 54.840 0.060 0.000 0.914 332 L CB -0.073 41.975 42.059 -0.019 0.000 1.193 332 L HN 0.691 nan 8.230 nan 0.000 0.502 333 E N 0.472 120.676 120.200 0.006 0.000 2.465 333 E HA 0.149 4.499 4.350 0.001 0.000 0.195 333 E C 0.368 176.936 176.600 -0.053 0.000 1.028 333 E CA -0.092 56.292 56.400 -0.027 0.000 0.899 333 E CB 0.334 30.043 29.700 0.016 0.000 1.032 333 E HN 0.350 nan 8.360 nan 0.000 0.468 334 M N 0.852 120.411 119.600 -0.069 0.000 2.706 334 M HA 0.351 4.832 4.480 0.001 0.000 0.304 334 M C 0.137 176.385 176.300 -0.087 0.000 1.217 334 M CA -0.691 54.549 55.300 -0.100 0.000 0.922 334 M CB 1.960 34.451 32.600 -0.181 0.000 1.637 334 M HN -0.062 nan 8.290 nan 0.000 0.492 335 T N -2.922 111.583 114.554 -0.081 0.000 2.932 335 T HA 0.442 4.793 4.350 0.001 0.000 0.289 335 T C -0.607 174.059 174.700 -0.056 0.000 1.039 335 T CA -1.134 60.931 62.100 -0.058 0.000 1.024 335 T CB 1.290 70.136 68.868 -0.037 0.000 1.090 335 T HN 0.422 nan 8.240 nan 0.000 0.496 336 D N 1.034 121.408 120.400 -0.044 0.000 2.382 336 D HA 0.287 4.927 4.640 0.001 0.000 0.240 336 D C 0.706 177.004 176.300 -0.005 0.000 1.146 336 D CA -0.369 53.612 54.000 -0.033 0.000 0.897 336 D CB 1.068 41.847 40.800 -0.035 0.000 1.197 336 D HN 0.485 nan 8.370 nan 0.000 0.432 337 K N -0.058 120.353 120.400 0.020 0.000 2.625 337 K HA 0.160 4.481 4.320 0.001 0.000 0.202 337 K C 1.325 177.946 176.600 0.034 0.000 1.412 337 K CA 0.514 56.816 56.287 0.026 0.000 0.989 337 K CB -0.346 32.178 32.500 0.040 0.000 1.682 337 K HN 0.586 nan 8.250 nan 0.000 0.496 338 G N 2.977 111.818 108.800 0.068 0.000 2.212 338 G HA2 -0.289 3.671 3.960 0.001 0.000 0.267 338 G HA3 -0.289 3.671 3.960 0.001 0.000 0.267 338 G C 0.145 175.074 174.900 0.048 0.000 1.002 338 G CA 1.064 46.230 45.100 0.111 0.000 0.729 338 G HN 0.477 nan 8.290 nan 0.000 0.517 339 S N -1.136 114.518 115.700 -0.077 0.000 2.638 339 S HA 0.668 5.139 4.470 0.001 0.000 0.298 339 S C -0.115 174.162 174.600 -0.538 0.000 1.111 339 S CA -0.862 57.219 58.200 -0.198 0.000 1.027 339 S CB 2.085 65.234 63.200 -0.086 0.000 1.064 339 S HN 1.106 nan 8.310 nan 0.000 0.525 340 Y N 3.255 123.120 120.300 -0.725 0.000 2.480 340 Y HA 0.349 4.900 4.550 0.002 0.000 0.338 340 Y C -1.495 174.192 175.900 -0.355 0.000 1.220 340 Y CA -1.269 56.358 58.100 -0.788 0.000 1.430 340 Y CB 0.776 39.029 38.460 -0.344 0.000 1.311 340 Y HN 0.567 nan 8.280 nan 0.000 0.575 341 P HA 0.088 nan 4.420 nan 0.000 0.261 341 P C -0.057 176.987 177.300 -0.427 0.000 1.268 341 P CA 0.618 63.034 63.100 -1.140 0.000 0.833 341 P CB 0.595 31.578 31.700 -1.195 0.000 1.231 342 E N -0.504 119.485 120.200 -0.352 0.000 2.122 342 E HA -0.044 4.306 4.350 0.001 0.000 0.190 342 E C -0.097 176.602 176.600 0.165 0.000 0.977 342 E CA 0.314 56.644 56.400 -0.117 0.000 0.820 342 E CB -0.936 28.693 29.700 -0.118 0.000 0.770 342 E HN 0.124 nan 8.360 nan 0.000 0.462 343 Y N 0.561 120.902 120.300 0.070 0.000 3.168 343 Y HA -0.256 4.294 4.550 0.001 0.000 0.207 343 Y C 0.043 176.062 175.900 0.198 0.000 1.280 343 Y CA 0.419 58.593 58.100 0.124 0.000 1.235 343 Y CB -2.142 36.383 38.460 0.108 0.000 1.370 343 Y HN -0.070 nan 8.280 nan 0.000 0.537 344 S N 1.570 117.450 115.700 0.301 0.000 2.439 344 S HA 0.554 5.025 4.470 0.001 0.000 0.282 344 S C 0.338 175.063 174.600 0.209 0.000 1.170 344 S CA -0.645 57.791 58.200 0.393 0.000 1.054 344 S CB 0.177 63.660 63.200 0.472 0.000 0.956 344 S HN 0.310 nan 8.310 nan 0.000 0.490 345 M N 7.209 126.880 119.600 0.118 0.000 2.944 345 M HA 0.277 4.757 4.480 0.001 0.000 0.235 345 M C -2.354 173.845 176.300 -0.169 0.000 1.188 345 M CA -1.988 53.225 55.300 -0.145 0.000 0.688 345 M CB 0.438 32.743 32.600 -0.493 0.000 1.406 345 M HN 0.325 nan 8.290 nan 0.000 0.479 346 P HA -0.142 nan 4.420 nan 0.000 0.215 346 P C 1.544 178.806 177.300 -0.063 0.000 1.157 346 P CA 1.422 64.491 63.100 -0.051 0.000 0.868 346 P CB 0.298 31.866 31.700 -0.220 0.000 0.788 347 K N -0.879 119.460 120.400 -0.100 0.000 2.097 347 K HA -0.095 4.225 4.320 0.001 0.000 0.205 347 K C 1.783 178.290 176.600 -0.155 0.000 1.050 347 K CA 1.687 57.906 56.287 -0.113 0.000 0.938 347 K CB -0.493 31.955 32.500 -0.086 0.000 0.718 347 K HN 0.046 nan 8.250 nan 0.000 0.442 348 T N 1.985 116.434 114.554 -0.175 0.000 2.737 348 T HA -0.132 4.218 4.350 0.001 0.000 0.265 348 T C 1.729 176.314 174.700 -0.192 0.000 1.038 348 T CA 1.024 63.017 62.100 -0.179 0.000 1.144 348 T CB -0.154 68.575 68.868 -0.233 0.000 0.866 348 T HN 0.188 nan 8.240 nan 0.000 0.434 349 L N 1.089 122.168 121.223 -0.239 0.000 2.012 349 L HA -0.146 4.195 4.340 0.001 0.000 0.210 349 L C 2.518 179.155 176.870 -0.387 0.000 1.073 349 L CA 1.381 56.116 54.840 -0.175 0.000 0.748 349 L CB -0.399 41.658 42.059 -0.004 0.000 0.891 349 L HN 0.157 nan 8.230 nan 0.000 0.431 350 V N -0.317 119.378 119.914 -0.365 0.000 2.261 350 V HA -0.341 3.780 4.120 0.001 0.000 0.246 350 V C 2.411 178.244 176.094 -0.435 0.000 1.047 350 V CA 1.999 63.996 62.300 -0.505 0.000 1.015 350 V CB -0.732 30.966 31.823 -0.209 0.000 0.642 350 V HN 0.540 nan 8.190 nan 0.000 0.446 351 Q N 0.002 119.571 119.800 -0.386 0.000 2.135 351 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 351 Q C 2.295 178.184 176.000 -0.186 0.000 0.981 351 Q CA 1.881 57.449 55.803 -0.392 0.000 0.856 351 Q CB -0.444 28.129 28.738 -0.275 0.000 0.902 351 Q HN 0.784 nan 8.270 nan 0.000 0.425 352 N N 0.498 119.088 118.700 -0.183 0.000 2.058 352 N HA -0.170 4.570 4.740 0.001 0.000 0.191 352 N C 1.788 177.174 175.510 -0.206 0.000 1.037 352 N CA 0.942 53.915 53.050 -0.129 0.000 0.848 352 N CB 0.125 38.559 38.487 -0.088 0.000 1.021 352 N HN 0.118 nan 8.380 nan 0.000 0.422 353 I N 1.823 122.158 120.570 -0.392 0.000 2.226 353 I HA -0.183 3.988 4.170 0.001 0.000 0.245 353 I C 2.676 178.612 176.117 -0.303 0.000 1.100 353 I CA 0.999 62.031 61.300 -0.446 0.000 1.374 353 I CB -1.855 35.685 38.000 -0.767 0.000 1.057 353 I HN 0.188 nan 8.210 nan 0.000 0.413 354 A N 0.372 123.029 122.820 -0.272 0.000 1.940 354 A HA -0.207 4.114 4.320 0.001 0.000 0.219 354 A C 2.441 179.986 177.584 -0.064 0.000 1.176 354 A CA 2.440 54.370 52.037 -0.178 0.000 0.631 354 A CB -1.054 17.929 19.000 -0.029 0.000 0.814 354 A HN 0.431 nan 8.150 nan 0.000 0.446 355 T N 0.516 115.063 114.554 -0.011 0.000 2.701 355 T HA -0.081 4.270 4.350 0.001 0.000 0.263 355 T C 1.833 176.527 174.700 -0.010 0.000 1.040 355 T CA 1.503 63.621 62.100 0.031 0.000 1.147 355 T CB -0.412 68.491 68.868 0.058 0.000 0.865 355 T HN 0.387 nan 8.240 nan 0.000 0.426 356 L N 0.847 122.046 121.223 -0.039 0.000 2.046 356 L HA -0.108 4.232 4.340 0.001 0.000 0.208 356 L C 3.092 179.935 176.870 -0.046 0.000 1.077 356 L CA 1.274 56.096 54.840 -0.030 0.000 0.747 356 L CB -0.828 41.212 42.059 -0.030 0.000 0.896 356 L HN 0.240 nan 8.230 nan 0.000 0.432 357 A N 0.591 123.356 122.820 -0.092 0.000 1.851 357 A HA -0.244 4.077 4.320 0.001 0.000 0.216 357 A C 2.114 179.656 177.584 -0.071 0.000 1.195 357 A CA 2.150 54.124 52.037 -0.104 0.000 0.622 357 A CB -0.736 18.159 19.000 -0.176 0.000 0.831 357 A HN 0.465 nan 8.150 nan 0.000 0.444 358 N N -0.431 118.228 118.700 -0.069 0.000 2.104 358 N HA -0.191 4.550 4.740 0.001 0.000 0.190 358 N C 1.780 177.280 175.510 -0.016 0.000 1.024 358 N CA 1.572 54.598 53.050 -0.040 0.000 0.853 358 N CB -0.431 38.040 38.487 -0.027 0.000 1.008 358 N HN 0.789 nan 8.380 nan 0.000 0.424 359 E N 1.239 121.434 120.200 -0.008 0.000 2.085 359 E HA -0.138 4.213 4.350 0.001 0.000 0.194 359 E C 0.985 177.588 176.600 0.004 0.000 0.994 359 E CA 1.133 57.536 56.400 0.005 0.000 0.801 359 E CB 0.137 29.845 29.700 0.013 0.000 0.743 359 E HN 0.295 nan 8.360 nan 0.000 0.453 360 K N -0.870 119.529 120.400 -0.002 0.000 2.444 360 K HA 0.105 4.426 4.320 0.001 0.000 0.193 360 K C 0.761 177.363 176.600 0.002 0.000 1.024 360 K CA 0.445 56.734 56.287 0.003 0.000 1.077 360 K CB 0.613 33.116 32.500 0.005 0.000 0.833 360 K HN 0.290 nan 8.250 nan 0.000 0.517 361 G N 2.343 111.140 108.800 -0.005 0.000 2.198 361 G HA2 -0.256 3.705 3.960 0.001 0.000 0.257 361 G HA3 -0.256 3.705 3.960 0.001 0.000 0.257 361 G C -0.057 174.842 174.900 -0.002 0.000 1.042 361 G CA -0.129 44.968 45.100 -0.004 0.000 0.791 361 G HN 0.258 nan 8.290 nan 0.000 0.502 362 I N 0.388 120.950 120.570 -0.015 0.000 2.359 362 I HA 0.295 4.466 4.170 0.001 0.000 0.294 362 I C 0.988 177.085 176.117 -0.034 0.000 0.987 362 I CA -1.146 60.148 61.300 -0.010 0.000 1.225 362 I CB 1.740 39.729 38.000 -0.018 0.000 1.366 362 I HN -0.120 nan 8.210 nan 0.000 0.466 363 V N 7.098 127.006 119.914 -0.010 0.000 2.485 363 V HA -0.017 4.103 4.120 0.001 0.000 0.287 363 V C 0.092 176.162 176.094 -0.040 0.000 1.022 363 V CA 0.085 62.376 62.300 -0.016 0.000 1.067 363 V CB 0.776 32.606 31.823 0.012 0.000 0.967 363 V HN 0.350 nan 8.190 nan 0.000 0.479 364 L N 6.544 127.708 121.223 -0.098 0.000 2.317 364 L HA 0.591 4.932 4.340 0.001 0.000 0.281 364 L C -0.244 176.605 176.870 -0.034 0.000 1.024 364 L CA 0.182 54.912 54.840 -0.183 0.000 0.810 364 L CB 1.646 43.402 42.059 -0.505 0.000 1.240 364 L HN 0.729 nan 8.230 nan 0.000 0.427 365 N N 2.033 120.823 118.700 0.151 0.000 2.262 365 N HA 0.833 5.574 4.740 0.001 0.000 0.295 365 N C -0.779 175.100 175.510 0.615 0.000 1.161 365 N CA -0.631 52.665 53.050 0.410 0.000 0.767 365 N CB 2.016 40.703 38.487 0.333 0.000 1.499 365 N HN 0.740 nan 8.380 nan 0.000 0.476 366 G N -0.486 108.728 108.800 0.690 0.000 2.600 366 G HA2 0.695 4.655 3.960 0.001 0.000 0.303 366 G HA3 0.695 4.655 3.960 0.001 0.000 0.303 366 G C -1.386 173.685 174.900 0.285 0.000 1.253 366 G CA -0.241 45.184 45.100 0.542 0.000 0.974 366 G HN 0.517 nan 8.290 nan 0.000 0.483 367 E N -0.538 119.789 120.200 0.211 0.000 2.375 367 E HA 0.153 4.503 4.350 0.001 0.000 0.280 367 E C -1.059 175.620 176.600 0.132 0.000 0.972 367 E CA -0.865 55.526 56.400 -0.013 0.000 0.782 367 E CB 1.619 31.288 29.700 -0.050 0.000 1.229 367 E HN 0.650 nan 8.360 nan 0.000 0.439 368 N N 2.246 121.032 118.700 0.143 0.000 2.499 368 N HA 0.203 4.944 4.740 0.001 0.000 0.281 368 N C 0.245 175.793 175.510 0.064 0.000 1.098 368 N CA 0.294 53.457 53.050 0.189 0.000 0.979 368 N CB 1.758 40.424 38.487 0.299 0.000 1.121 368 N HN 0.469 nan 8.380 nan 0.000 0.466 369 A N 2.805 125.648 122.820 0.038 0.000 1.930 369 A HA 0.147 4.468 4.320 0.001 0.000 0.215 369 A C 0.958 178.550 177.584 0.013 0.000 1.176 369 A CA 0.645 52.691 52.037 0.014 0.000 0.632 369 A CB -0.119 18.891 19.000 0.016 0.000 0.819 369 A HN 0.684 nan 8.150 nan 0.000 0.445 370 L N -1.315 119.915 121.223 0.011 0.000 2.309 370 L HA 0.399 4.739 4.340 0.001 0.000 0.261 370 L C -0.127 176.756 176.870 0.020 0.000 1.021 370 L CA -0.938 53.903 54.840 0.001 0.000 0.823 370 L CB 1.984 44.025 42.059 -0.031 0.000 1.366 370 L HN -0.064 nan 8.230 nan 0.000 0.423 371 S N 1.229 116.940 115.700 0.018 0.000 2.558 371 S HA 0.292 4.762 4.470 0.001 0.000 0.288 371 S C -0.158 174.447 174.600 0.008 0.000 1.318 371 S CA -0.071 58.147 58.200 0.029 0.000 1.056 371 S CB 0.066 63.282 63.200 0.027 0.000 0.853 371 S HN 0.261 nan 8.310 nan 0.000 0.505 372 I N 2.175 122.750 120.570 0.009 0.000 2.330 372 I HA 0.361 4.531 4.170 0.001 0.000 0.289 372 I C 1.088 177.134 176.117 -0.118 0.000 1.001 372 I CA -0.283 60.963 61.300 -0.090 0.000 1.193 372 I CB 1.387 39.288 38.000 -0.164 0.000 1.345 372 I HN 0.818 nan 8.210 nan 0.000 0.461 373 G N 5.180 113.910 108.800 -0.117 0.000 3.651 373 G HA2 0.096 4.057 3.960 0.001 0.000 0.279 373 G HA3 0.096 4.057 3.960 0.001 0.000 0.279 373 G C -0.006 174.836 174.900 -0.096 0.000 1.024 373 G CA -0.066 44.989 45.100 -0.075 0.000 0.813 373 G HN 0.563 nan 8.290 nan 0.000 0.518 374 N N 0.604 119.191 118.700 -0.187 0.000 2.324 374 N HA 0.041 4.782 4.740 0.001 0.000 0.285 374 N C 1.063 176.427 175.510 -0.243 0.000 1.076 374 N CA -0.210 52.752 53.050 -0.146 0.000 0.864 374 N CB 1.947 40.378 38.487 -0.093 0.000 1.632 374 N HN 0.221 nan 8.380 nan 0.000 0.478 375 E N 1.348 121.486 120.200 -0.103 0.000 2.267 375 E HA -0.260 4.091 4.350 0.001 0.000 0.197 375 E C 0.842 177.436 176.600 -0.009 0.000 0.998 375 E CA 1.290 57.692 56.400 0.003 0.000 0.830 375 E CB 0.141 29.915 29.700 0.122 0.000 0.751 375 E HN 0.565 nan 8.360 nan 0.000 0.491 376 E N 1.748 121.922 120.200 -0.045 0.000 2.085 376 E HA -0.234 4.117 4.350 0.001 0.000 0.194 376 E C 1.705 178.277 176.600 -0.047 0.000 0.994 376 E CA 2.023 58.405 56.400 -0.030 0.000 0.801 376 E CB -0.113 29.567 29.700 -0.032 0.000 0.743 376 E HN 0.558 nan 8.360 nan 0.000 0.453 377 E N -1.197 118.938 120.200 -0.109 0.000 2.153 377 E HA -0.186 4.164 4.350 0.001 0.000 0.194 377 E C 1.844 178.417 176.600 -0.045 0.000 0.988 377 E CA 0.948 57.285 56.400 -0.105 0.000 0.811 377 E CB -0.260 29.350 29.700 -0.150 0.000 0.746 377 E HN 0.362 nan 8.360 nan 0.000 0.466 378 Y N 1.355 121.630 120.300 -0.042 0.000 2.242 378 Y HA -0.110 4.441 4.550 0.001 0.000 0.291 378 Y C 1.993 177.799 175.900 -0.158 0.000 1.137 378 Y CA 0.672 58.716 58.100 -0.094 0.000 1.181 378 Y CB -0.222 38.210 38.460 -0.047 0.000 0.989 378 Y HN -0.072 nan 8.280 nan 0.000 0.527 379 K N -0.164 120.272 120.400 0.060 0.000 2.097 379 K HA -0.133 4.188 4.320 0.001 0.000 0.205 379 K C 2.168 178.736 176.600 -0.054 0.000 1.050 379 K CA 1.106 57.390 56.287 -0.005 0.000 0.938 379 K CB -0.147 32.361 32.500 0.013 0.000 0.718 379 K HN 0.288 nan 8.250 nan 0.000 0.442 380 R N 0.603 121.070 120.500 -0.056 0.000 2.075 380 R HA -0.080 4.261 4.340 0.001 0.000 0.232 380 R C 2.367 178.571 176.300 -0.161 0.000 1.126 380 R CA 1.139 57.191 56.100 -0.079 0.000 0.963 380 R CB -0.578 29.683 30.300 -0.064 0.000 0.858 380 R HN 0.007 nan 8.270 nan 0.000 0.435 381 V N 1.387 121.171 119.914 -0.218 0.000 2.295 381 V HA -0.259 3.862 4.120 0.001 0.000 0.246 381 V C 2.566 178.322 176.094 -0.563 0.000 1.049 381 V CA 2.017 64.065 62.300 -0.419 0.000 1.024 381 V CB -0.812 30.656 31.823 -0.592 0.000 0.648 381 V HN 0.396 nan 8.190 nan 0.000 0.447 382 A N -0.646 121.884 122.820 -0.484 0.000 1.908 382 A HA -0.300 4.020 4.320 0.001 0.000 0.218 382 A C 2.304 179.654 177.584 -0.390 0.000 1.181 382 A CA 2.118 53.826 52.037 -0.548 0.000 0.627 382 A CB -0.563 18.333 19.000 -0.174 0.000 0.818 382 A HN 0.630 nan 8.150 nan 0.000 0.445 383 E N -0.978 119.097 120.200 -0.208 0.000 2.058 383 E HA -0.218 4.133 4.350 0.001 0.000 0.194 383 E C 2.001 178.517 176.600 -0.140 0.000 0.997 383 E CA 1.607 57.938 56.400 -0.114 0.000 0.801 383 E CB -0.165 29.531 29.700 -0.008 0.000 0.746 383 E HN 0.493 nan 8.360 nan 0.000 0.450 384 M N 0.229 119.715 119.600 -0.190 0.000 2.123 384 M HA -0.053 4.428 4.480 0.001 0.000 0.263 384 M C 2.490 178.649 176.300 -0.236 0.000 1.069 384 M CA 1.372 56.589 55.300 -0.139 0.000 1.133 384 M CB -1.322 31.088 32.600 -0.317 0.000 1.356 384 M HN 0.169 nan 8.290 nan 0.000 0.415 385 A N -0.125 122.309 122.820 -0.643 0.000 1.883 385 A HA -0.154 4.167 4.320 0.001 0.000 0.217 385 A C 1.966 179.302 177.584 -0.414 0.000 1.186 385 A CA 1.590 53.194 52.037 -0.721 0.000 0.624 385 A CB -1.130 17.217 19.000 -1.087 0.000 0.822 385 A HN 0.488 nan 8.150 nan 0.000 0.444 386 F N -0.848 118.967 119.950 -0.225 0.000 2.789 386 F HA 0.090 4.618 4.527 0.001 0.000 0.300 386 F C 1.824 177.487 175.800 -0.229 0.000 1.132 386 F CA 0.082 57.936 58.000 -0.244 0.000 1.404 386 F CB 0.171 38.977 39.000 -0.323 0.000 1.114 386 F HN 0.202 nan 8.300 nan 0.000 0.584 387 N N -1.354 117.270 118.700 -0.127 0.000 2.227 387 N HA 0.035 4.776 4.740 0.001 0.000 0.196 387 N C -0.056 175.144 175.510 -0.516 0.000 1.142 387 N CA 0.420 53.206 53.050 -0.441 0.000 0.887 387 N CB 0.402 38.263 38.487 -1.043 0.000 1.022 387 N HN 0.276 nan 8.380 nan 0.000 0.500 388 Y N 0.509 120.831 120.300 0.036 0.000 2.720 388 Y HA 0.249 4.799 4.550 0.001 0.000 0.268 388 Y C 0.383 176.352 175.900 0.114 0.000 1.142 388 Y CA -0.654 57.524 58.100 0.131 0.000 1.193 388 Y CB -0.054 38.557 38.460 0.252 0.000 1.176 388 Y HN -0.123 nan 8.280 nan 0.000 0.542 389 N N 0.084 118.884 118.700 0.166 0.000 2.725 389 N HA -0.248 4.492 4.740 0.001 0.000 0.249 389 N C -0.886 174.701 175.510 0.128 0.000 1.103 389 N CA 0.275 53.391 53.050 0.110 0.000 0.707 389 N CB -1.566 36.933 38.487 0.019 0.000 1.043 389 N HN 0.206 nan 8.380 nan 0.000 0.553 390 F N -0.146 119.864 119.950 0.100 0.000 2.529 390 F HA 0.290 4.818 4.527 0.001 0.000 0.365 390 F C 1.768 177.700 175.800 0.220 0.000 1.102 390 F CA 0.504 58.592 58.000 0.147 0.000 1.271 390 F CB 0.587 39.675 39.000 0.147 0.000 1.120 390 F HN 0.193 nan 8.300 nan 0.000 0.579 391 A N 2.553 125.560 122.820 0.312 0.000 2.238 391 A HA 0.545 4.866 4.320 0.001 0.000 0.210 391 A C 0.906 178.615 177.584 0.209 0.000 1.179 391 A CA 0.787 52.968 52.037 0.239 0.000 0.827 391 A CB -0.539 18.537 19.000 0.127 0.000 0.856 391 A HN 0.887 nan 8.150 nan 0.000 0.488 392 G N -1.762 107.227 108.800 0.315 0.000 2.579 392 G HA2 0.460 4.420 3.960 0.001 0.000 0.292 392 G HA3 0.460 4.420 3.960 0.001 0.000 0.292 392 G C -1.745 173.372 174.900 0.361 0.000 1.484 392 G CA -0.483 44.691 45.100 0.123 0.000 0.813 392 G HN 0.475 nan 8.290 nan 0.000 0.515 393 F N 1.144 121.127 119.950 0.056 0.000 2.573 393 F HA 0.717 5.245 4.527 0.001 0.000 0.316 393 F C -0.465 175.476 175.800 0.234 0.000 1.148 393 F CA -0.545 57.568 58.000 0.187 0.000 0.940 393 F CB 2.386 41.501 39.000 0.192 0.000 1.214 393 F HN 0.453 nan 8.300 nan 0.000 0.448 394 T N 7.250 121.436 114.554 -0.613 0.000 2.771 394 T HA 0.469 4.820 4.350 0.001 0.000 0.281 394 T C -1.103 173.149 174.700 -0.747 0.000 0.982 394 T CA -0.397 61.486 62.100 -0.360 0.000 0.978 394 T CB 1.218 70.041 68.868 -0.075 0.000 0.930 394 T HN 0.567 nan 8.240 nan 0.000 0.447 395 L N 4.822 125.856 121.223 -0.315 0.000 2.257 395 L HA 0.529 4.870 4.340 0.001 0.000 0.290 395 L C -1.215 175.612 176.870 -0.071 0.000 1.044 395 L CA -0.548 54.223 54.840 -0.116 0.000 0.810 395 L CB 0.319 42.449 42.059 0.119 0.000 1.193 395 L HN 0.461 nan 8.230 nan 0.000 0.425 396 L N 6.472 127.682 121.223 -0.023 0.000 2.265 396 L HA 0.603 4.944 4.340 0.001 0.000 0.288 396 L C 0.087 176.982 176.870 0.042 0.000 1.058 396 L CA 0.347 55.186 54.840 -0.002 0.000 0.809 396 L CB 0.966 43.026 42.059 0.002 0.000 1.179 396 L HN 0.688 nan 8.230 nan 0.000 0.429 397 R N 1.386 121.906 120.500 0.033 0.000 2.781 397 R HA 0.180 4.520 4.340 0.001 0.000 0.269 397 R C 0.499 176.816 176.300 0.029 0.000 1.025 397 R CA -0.694 55.421 56.100 0.026 0.000 0.914 397 R CB 0.800 31.130 30.300 0.050 0.000 1.236 397 R HN 0.443 nan 8.270 nan 0.000 0.465 398 Y N 1.737 121.964 120.300 -0.121 0.000 1.876 398 Y HA -0.493 4.057 4.550 0.001 0.000 0.218 398 Y C 2.325 178.099 175.900 -0.211 0.000 1.157 398 Y CA 3.104 61.105 58.100 -0.164 0.000 1.004 398 Y CB -0.045 38.369 38.460 -0.076 0.000 0.825 398 Y HN 0.662 nan 8.280 nan 0.000 0.532 399 Q N -0.398 119.475 119.800 0.121 0.000 2.308 399 Q HA -0.228 4.113 4.340 0.001 0.000 0.209 399 Q C 1.488 177.432 176.000 -0.092 0.000 0.985 399 Q CA 1.819 57.564 55.803 -0.097 0.000 0.881 399 Q CB -0.714 28.173 28.738 0.248 0.000 0.917 399 Q HN 0.599 nan 8.270 nan 0.000 0.443 400 D N 1.302 121.690 120.400 -0.020 0.000 2.117 400 D HA -0.115 4.525 4.640 0.001 0.000 0.197 400 D C 2.115 178.429 176.300 0.024 0.000 0.987 400 D CA 2.116 56.134 54.000 0.029 0.000 0.829 400 D CB 0.117 40.950 40.800 0.056 0.000 0.961 400 D HN 0.423 nan 8.370 nan 0.000 0.460 401 V N -2.544 117.341 119.914 -0.049 0.000 3.523 401 V HA 0.146 4.267 4.120 0.001 0.000 0.255 401 V C 2.060 178.116 176.094 -0.064 0.000 1.226 401 V CA 0.127 62.424 62.300 -0.005 0.000 1.092 401 V CB -0.055 31.769 31.823 0.002 0.000 0.817 401 V HN -0.101 nan 8.190 nan 0.000 0.458 402 M N 1.098 120.512 119.600 -0.310 0.000 2.159 402 M HA 0.040 4.521 4.480 0.001 0.000 0.263 402 M C 1.499 177.659 176.300 -0.234 0.000 1.063 402 M CA 1.920 56.968 55.300 -0.420 0.000 1.110 402 M CB -0.650 31.346 32.600 -1.008 0.000 1.374 402 M HN 0.545 nan 8.290 nan 0.000 0.411 403 Y N -1.511 118.828 120.300 0.065 0.000 2.708 403 Y HA 0.355 4.905 4.550 0.001 0.000 0.287 403 Y C 0.248 176.195 175.900 0.078 0.000 1.145 403 Y CA -0.874 57.266 58.100 0.067 0.000 1.249 403 Y CB 0.041 38.537 38.460 0.061 0.000 1.152 403 Y HN 0.105 nan 8.280 nan 0.000 0.532 404 N N 0.733 119.543 118.700 0.184 0.000 2.732 404 N HA 0.077 4.817 4.740 0.001 0.000 0.247 404 N C -0.482 175.140 175.510 0.187 0.000 1.305 404 N CA -0.067 53.082 53.050 0.165 0.000 0.762 404 N CB 0.224 38.796 38.487 0.142 0.000 1.361 404 N HN 0.080 nan 8.380 nan 0.000 0.545 405 N N 0.018 118.838 118.700 0.201 0.000 2.289 405 N HA -0.152 4.589 4.740 0.001 0.000 0.184 405 N C 1.715 177.352 175.510 0.211 0.000 1.016 405 N CA 1.630 54.833 53.050 0.255 0.000 0.872 405 N CB 0.180 38.807 38.487 0.233 0.000 0.973 405 N HN 0.667 nan 8.380 nan 0.000 0.433 406 S N 0.152 115.951 115.700 0.164 0.000 2.368 406 S HA -0.036 4.435 4.470 0.001 0.000 0.224 406 S C 1.947 176.650 174.600 0.172 0.000 1.029 406 S CA 0.615 58.902 58.200 0.145 0.000 0.988 406 S CB -0.634 62.634 63.200 0.113 0.000 0.838 406 S HN 0.234 nan 8.310 nan 0.000 0.462 407 L N -0.071 121.270 121.223 0.196 0.000 2.093 407 L HA 0.000 4.341 4.340 0.001 0.000 0.208 407 L C 2.830 179.885 176.870 0.308 0.000 1.085 407 L CA 1.498 56.507 54.840 0.281 0.000 0.755 407 L CB -0.448 41.768 42.059 0.261 0.000 0.904 407 L HN 0.376 nan 8.230 nan 0.000 0.435 408 M N 0.081 119.817 119.600 0.227 0.000 2.117 408 M HA -0.115 4.366 4.480 0.001 0.000 0.262 408 M C 1.996 178.373 176.300 0.130 0.000 1.065 408 M CA 2.124 57.527 55.300 0.173 0.000 1.114 408 M CB -0.903 31.793 32.600 0.161 0.000 1.361 408 M HN 0.116 nan 8.290 nan 0.000 0.408 409 G N -0.072 108.808 108.800 0.133 0.000 2.422 409 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 409 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 409 G C 1.611 176.542 174.900 0.052 0.000 1.146 409 G CA 0.686 45.834 45.100 0.080 0.000 0.769 409 G HN 0.365 nan 8.290 nan 0.000 0.547 410 K N 0.033 120.498 120.400 0.108 0.000 2.097 410 K HA -0.000 4.320 4.320 0.001 0.000 0.205 410 K C 2.062 178.612 176.600 -0.082 0.000 1.050 410 K CA 0.544 56.886 56.287 0.092 0.000 0.938 410 K CB -0.616 32.042 32.500 0.263 0.000 0.718 410 K HN 0.420 nan 8.250 nan 0.000 0.442 411 F N 2.584 122.369 119.950 -0.276 0.000 2.102 411 F HA -0.189 4.338 4.527 0.001 0.000 0.298 411 F C 2.482 178.056 175.800 -0.376 0.000 1.105 411 F CA 1.664 59.316 58.000 -0.579 0.000 1.239 411 F CB -0.084 38.615 39.000 -0.503 0.000 0.991 411 F HN -0.073 nan 8.300 nan 0.000 0.474 412 K N 0.162 120.479 120.400 -0.138 0.000 2.044 412 K HA -0.295 4.025 4.320 0.001 0.000 0.210 412 K C 1.942 178.381 176.600 -0.268 0.000 1.049 412 K CA 2.215 58.385 56.287 -0.195 0.000 0.927 412 K CB -0.599 31.828 32.500 -0.123 0.000 0.713 412 K HN 0.396 nan 8.250 nan 0.000 0.443 413 D N 0.203 120.478 120.400 -0.208 0.000 2.078 413 D HA -0.160 4.481 4.640 0.001 0.000 0.193 413 D C 2.040 178.200 176.300 -0.234 0.000 0.990 413 D CA 1.576 55.470 54.000 -0.177 0.000 0.827 413 D CB -0.071 40.668 40.800 -0.102 0.000 0.975 413 D HN 0.266 nan 8.370 nan 0.000 0.451 414 L N -0.793 120.260 121.223 -0.284 0.000 2.095 414 L HA 0.015 4.356 4.340 0.001 0.000 0.204 414 L C 2.222 178.896 176.870 -0.327 0.000 1.080 414 L CA 0.707 55.385 54.840 -0.269 0.000 0.759 414 L CB -0.110 41.817 42.059 -0.220 0.000 0.914 414 L HN 0.139 nan 8.230 nan 0.000 0.439 415 L N -1.705 119.113 121.223 -0.675 0.000 2.717 415 L HA 0.253 4.593 4.340 0.001 0.000 0.239 415 L C 1.596 178.136 176.870 -0.550 0.000 1.086 415 L CA 0.048 54.484 54.840 -0.673 0.000 0.897 415 L CB 0.050 41.455 42.059 -1.089 0.000 1.214 415 L HN 0.121 nan 8.230 nan 0.000 0.508 416 G N 1.746 110.101 108.800 -0.742 0.000 3.574 416 G HA2 0.349 4.310 3.960 0.001 0.000 0.262 416 G HA3 0.349 4.310 3.960 0.001 0.000 0.262 416 G C 0.200 174.994 174.900 -0.176 0.000 1.231 416 G CA -0.014 44.879 45.100 -0.345 0.000 1.608 416 G HN 0.035 nan 8.290 nan 0.000 0.628 417 V N -2.454 117.409 119.914 -0.084 0.000 2.837 417 V HA 0.764 4.885 4.120 0.001 0.000 0.310 417 V C 0.032 176.113 176.094 -0.022 0.000 1.059 417 V CA -0.751 61.488 62.300 -0.102 0.000 1.004 417 V CB 1.730 33.416 31.823 -0.228 0.000 1.045 417 V HN -0.000 nan 8.190 nan 0.000 0.465 418 T N 4.735 119.244 114.554 -0.075 0.000 2.756 418 T HA 0.496 4.847 4.350 0.001 0.000 0.290 418 T C -2.668 171.980 174.700 -0.086 0.000 0.985 418 T CA -0.907 61.162 62.100 -0.052 0.000 0.955 418 T CB 1.316 70.149 68.868 -0.059 0.000 0.930 418 T HN 0.693 nan 8.240 nan 0.000 0.451 419 P HA 0.331 nan 4.420 nan 0.000 0.271 419 P C -0.984 176.264 177.300 -0.087 0.000 1.220 419 P CA -0.357 62.690 63.100 -0.089 0.000 0.768 419 P CB 0.752 32.435 31.700 -0.029 0.000 0.848 420 V N 5.141 124.987 119.914 -0.112 0.000 2.760 420 V HA 0.442 4.563 4.120 0.001 0.000 0.309 420 V C -0.697 175.345 176.094 -0.088 0.000 1.077 420 V CA -1.105 61.136 62.300 -0.099 0.000 0.910 420 V CB 2.042 33.789 31.823 -0.127 0.000 1.008 420 V HN 0.457 nan 8.190 nan 0.000 0.424 421 M N 5.407 124.973 119.600 -0.057 0.000 2.211 421 M HA 0.487 4.968 4.480 0.001 0.000 0.356 421 M C -0.938 175.357 176.300 -0.009 0.000 1.216 421 M CA 0.037 55.317 55.300 -0.034 0.000 1.134 421 M CB 0.804 33.391 32.600 -0.022 0.000 1.564 421 M HN 0.704 nan 8.290 nan 0.000 0.463 422 Q N 2.549 122.364 119.800 0.026 0.000 2.421 422 Q HA 0.450 4.791 4.340 0.001 0.000 0.280 422 Q C -1.268 174.801 176.000 0.116 0.000 1.085 422 Q CA -0.550 55.325 55.803 0.121 0.000 0.807 422 Q CB 2.514 31.391 28.738 0.232 0.000 1.405 422 Q HN 0.620 nan 8.270 nan 0.000 0.419 423 T N 2.005 116.646 114.554 0.146 0.000 2.749 423 T HA 0.491 4.842 4.350 0.001 0.000 0.287 423 T C 0.097 174.847 174.700 0.084 0.000 0.970 423 T CA -0.443 61.710 62.100 0.088 0.000 0.980 423 T CB 0.382 69.290 68.868 0.066 0.000 0.924 423 T HN 0.236 nan 8.240 nan 0.000 0.456 424 I N 4.345 124.943 120.570 0.048 0.000 2.336 424 I HA 0.405 4.576 4.170 0.001 0.000 0.292 424 I C -0.106 176.064 176.117 0.089 0.000 0.991 424 I CA -0.796 60.526 61.300 0.036 0.000 1.227 424 I CB 1.231 39.202 38.000 -0.048 0.000 1.366 424 I HN 0.308 nan 8.210 nan 0.000 0.466 425 V N 7.225 127.210 119.914 0.119 0.000 2.487 425 V HA 0.523 4.644 4.120 0.001 0.000 0.298 425 V C -0.100 176.104 176.094 0.183 0.000 1.028 425 V CA -0.716 61.662 62.300 0.129 0.000 0.860 425 V CB 2.458 34.328 31.823 0.078 0.000 0.991 425 V HN 0.424 nan 8.190 nan 0.000 0.427 426 V N 4.967 125.017 119.914 0.226 0.000 2.483 426 V HA 0.509 4.630 4.120 0.001 0.000 0.297 426 V C -0.117 176.140 176.094 0.271 0.000 1.027 426 V CA -0.889 61.572 62.300 0.268 0.000 0.855 426 V CB 1.772 33.791 31.823 0.326 0.000 0.995 426 V HN 0.852 nan 8.190 nan 0.000 0.424 427 K N 2.758 123.296 120.400 0.231 0.000 2.185 427 K HA 0.540 4.861 4.320 0.001 0.000 0.240 427 K C 0.141 176.872 176.600 0.219 0.000 0.983 427 K CA -0.849 55.560 56.287 0.204 0.000 0.873 427 K CB 0.744 33.327 32.500 0.139 0.000 1.118 427 K HN 0.649 nan 8.250 nan 0.000 0.441 428 N N -0.674 118.132 118.700 0.175 0.000 2.725 428 N HA -0.150 4.591 4.740 0.001 0.000 0.249 428 N C -0.871 174.662 175.510 0.038 0.000 1.103 428 N CA 0.500 53.628 53.050 0.130 0.000 0.707 428 N CB -1.758 36.818 38.487 0.148 0.000 1.043 428 N HN 0.204 nan 8.380 nan 0.000 0.553 429 V N 1.792 121.686 119.914 -0.033 0.000 2.470 429 V HA 0.187 4.307 4.120 0.001 0.000 0.276 429 V C -1.149 174.665 176.094 -0.466 0.000 1.040 429 V CA -0.866 61.137 62.300 -0.495 0.000 1.008 429 V CB 1.096 32.597 31.823 -0.538 0.000 0.990 429 V HN 0.082 nan 8.190 nan 0.000 0.477 430 P HA 0.157 nan 4.420 nan 0.000 0.225 430 P C 0.136 177.225 177.300 -0.353 0.000 1.813 430 P CA -0.157 62.718 63.100 -0.374 0.000 1.013 430 P CB -0.222 31.299 31.700 -0.299 0.000 1.961 431 T N -0.799 113.573 114.554 -0.302 0.000 2.874 431 T HA 0.517 4.867 4.350 0.001 0.000 0.281 431 T C 0.307 174.925 174.700 -0.136 0.000 0.994 431 T CA -0.311 61.639 62.100 -0.250 0.000 1.015 431 T CB 0.978 69.701 68.868 -0.241 0.000 1.028 431 T HN 0.069 nan 8.240 nan 0.000 0.523 432 T N 1.254 115.742 114.554 -0.110 0.000 2.926 432 T HA 0.492 4.842 4.350 0.001 0.000 0.289 432 T C 0.172 174.841 174.700 -0.051 0.000 1.054 432 T CA -0.914 61.143 62.100 -0.071 0.000 1.015 432 T CB 0.768 69.601 68.868 -0.060 0.000 1.167 432 T HN 0.554 nan 8.240 nan 0.000 0.526 433 I N 2.156 122.702 120.570 -0.039 0.000 2.821 433 I HA 0.181 4.352 4.170 0.001 0.000 0.294 433 I C 1.683 177.791 176.117 -0.015 0.000 1.210 433 I CA 1.099 62.383 61.300 -0.026 0.000 1.430 433 I CB -0.857 37.130 38.000 -0.022 0.000 1.356 433 I HN 1.119 nan 8.210 nan 0.000 0.563 434 G N 5.013 113.813 108.800 0.000 0.000 2.195 434 G HA2 -0.197 3.763 3.960 0.001 0.000 0.246 434 G HA3 -0.197 3.763 3.960 0.001 0.000 0.246 434 G C 0.023 174.924 174.900 0.003 0.000 0.984 434 G CA -0.301 44.804 45.100 0.008 0.000 0.633 434 G HN 0.546 nan 8.290 nan 0.000 0.525 435 D N 1.706 122.095 120.400 -0.019 0.000 2.256 435 D HA 0.551 5.192 4.640 0.001 0.000 0.250 435 D C 0.727 176.974 176.300 -0.087 0.000 1.093 435 D CA 0.929 54.886 54.000 -0.072 0.000 0.882 435 D CB 1.347 42.060 40.800 -0.145 0.000 1.185 435 D HN 0.396 nan 8.370 nan 0.000 0.437 436 T N -1.476 113.013 114.554 -0.110 0.000 2.829 436 T HA 0.578 4.929 4.350 0.001 0.000 0.280 436 T C -0.079 174.404 174.700 -0.361 0.000 0.999 436 T CA -0.910 61.090 62.100 -0.166 0.000 0.983 436 T CB 1.299 70.178 68.868 0.018 0.000 0.968 436 T HN -0.010 nan 8.240 nan 0.000 0.446 437 V N 3.361 122.820 119.914 -0.759 0.000 2.472 437 V HA 0.557 4.678 4.120 0.001 0.000 0.290 437 V C -1.041 174.712 176.094 -0.569 0.000 1.037 437 V CA -0.594 61.285 62.300 -0.702 0.000 0.908 437 V CB 0.437 31.616 31.823 -1.073 0.000 0.985 437 V HN 0.876 nan 8.190 nan 0.000 0.454 438 Y N 3.950 123.827 120.300 -0.704 0.000 2.634 438 Y HA 0.775 5.325 4.550 0.001 0.000 0.340 438 Y C 0.028 175.589 175.900 -0.565 0.000 1.058 438 Y CA -1.219 56.476 58.100 -0.675 0.000 1.081 438 Y CB 1.947 39.827 38.460 -0.967 0.000 1.295 438 Y HN 0.630 nan 8.280 nan 0.000 0.487 439 I N -1.222 119.326 120.570 -0.036 0.000 2.730 439 I HA 0.901 5.071 4.170 0.001 0.000 0.298 439 I C -0.858 175.442 176.117 0.304 0.000 1.089 439 I CA -0.596 60.812 61.300 0.180 0.000 1.041 439 I CB 2.533 40.614 38.000 0.135 0.000 1.235 439 I HN 0.533 nan 8.210 nan 0.000 0.423 440 T N 2.551 117.374 114.554 0.449 0.000 2.883 440 T HA 0.883 5.233 4.350 0.001 0.000 0.301 440 T C -0.580 174.119 174.700 -0.003 0.000 1.158 440 T CA -0.198 62.087 62.100 0.307 0.000 1.007 440 T CB 1.820 70.999 68.868 0.518 0.000 1.186 440 T HN 1.229 nan 8.240 nan 0.000 0.499 441 G N 1.577 110.100 108.800 -0.463 0.000 2.721 441 G HA2 0.390 4.351 3.960 0.001 0.000 0.296 441 G HA3 0.390 4.351 3.960 0.001 0.000 0.296 441 G C 0.535 174.574 174.900 -1.435 0.000 1.383 441 G CA -0.153 44.302 45.100 -1.075 0.000 0.788 441 G HN 0.680 nan 8.290 nan 0.000 0.500 442 N N -0.336 117.684 118.700 -1.134 0.000 2.166 442 N HA -0.084 4.657 4.740 0.001 0.000 0.186 442 N C 0.796 176.142 175.510 -0.274 0.000 1.019 442 N CA 0.799 53.516 53.050 -0.554 0.000 0.856 442 N CB -0.176 38.318 38.487 0.011 0.000 0.993 442 N HN 0.466 nan 8.380 nan 0.000 0.426 443 R N -0.353 120.008 120.500 -0.231 0.000 2.560 443 R HA 0.422 4.763 4.340 0.001 0.000 0.270 443 R C 1.247 177.457 176.300 -0.150 0.000 1.074 443 R CA 0.164 56.169 56.100 -0.159 0.000 1.140 443 R CB 0.546 30.745 30.300 -0.168 0.000 1.073 443 R HN 0.230 nan 8.270 nan 0.000 0.527 444 A N 2.129 124.898 122.820 -0.085 0.000 1.978 444 A HA -0.207 4.114 4.320 0.001 0.000 0.220 444 A C 1.586 179.133 177.584 -0.063 0.000 1.170 444 A CA 1.627 53.648 52.037 -0.026 0.000 0.636 444 A CB -0.291 18.753 19.000 0.074 0.000 0.810 444 A HN 0.793 nan 8.150 nan 0.000 0.448 445 E N -0.644 119.444 120.200 -0.187 0.000 2.338 445 E HA -0.003 4.348 4.350 0.001 0.000 0.197 445 E C 1.065 177.546 176.600 -0.198 0.000 1.007 445 E CA 0.643 56.870 56.400 -0.287 0.000 0.849 445 E CB -0.126 29.272 29.700 -0.503 0.000 0.774 445 E HN 0.622 nan 8.360 nan 0.000 0.506 446 L N -1.199 119.917 121.223 -0.177 0.000 2.910 446 L HA 0.337 4.678 4.340 0.001 0.000 0.252 446 L C 1.068 177.891 176.870 -0.078 0.000 1.195 446 L CA 0.115 54.866 54.840 -0.148 0.000 1.003 446 L CB 0.615 42.549 42.059 -0.208 0.000 1.328 446 L HN 0.261 nan 8.230 nan 0.000 0.540 447 G N -1.051 107.726 108.800 -0.039 0.000 2.176 447 G HA2 -0.328 3.633 3.960 0.001 0.000 0.253 447 G HA3 -0.328 3.633 3.960 0.001 0.000 0.253 447 G C 0.601 175.595 174.900 0.156 0.000 0.979 447 G CA 0.128 45.304 45.100 0.126 0.000 0.641 447 G HN 0.240 nan 8.290 nan 0.000 0.530 448 S N -1.736 113.947 115.700 -0.028 0.000 3.550 448 S HA -0.282 4.188 4.470 0.001 0.000 0.372 448 S C 1.109 175.774 174.600 0.109 0.000 0.966 448 S CA 1.710 59.888 58.200 -0.038 0.000 1.229 448 S CB -2.024 61.233 63.200 0.096 0.000 0.917 448 S HN 1.835 nan 8.310 nan 0.000 0.496 449 W N -2.149 119.232 121.300 0.135 0.000 2.323 449 W HA -0.265 4.395 4.660 0.001 0.000 0.261 449 W C 0.368 176.960 176.519 0.121 0.000 1.029 449 W CA 0.586 58.008 57.345 0.127 0.000 0.499 449 W CB -1.702 27.783 29.460 0.043 0.000 2.045 449 W HN 0.645 nan 8.180 nan 0.000 1.374 450 D N 0.412 120.977 120.400 0.275 0.000 2.414 450 D HA 0.293 4.934 4.640 0.001 0.000 0.242 450 D C 1.355 177.726 176.300 0.119 0.000 1.129 450 D CA 1.449 55.537 54.000 0.146 0.000 0.885 450 D CB 1.044 41.870 40.800 0.043 0.000 1.198 450 D HN 0.077 nan 8.370 nan 0.000 0.437 451 T N -0.589 113.957 114.554 -0.012 0.000 3.040 451 T HA 0.187 4.537 4.350 0.001 0.000 0.266 451 T C 1.222 175.866 174.700 -0.092 0.000 1.005 451 T CA -0.246 61.778 62.100 -0.127 0.000 0.906 451 T CB 0.167 68.746 68.868 -0.483 0.000 1.082 451 T HN 0.257 nan 8.240 nan 0.000 0.531 452 K N 1.131 121.473 120.400 -0.096 0.000 2.063 452 K HA 0.141 4.462 4.320 0.001 0.000 0.204 452 K C 2.045 178.589 176.600 -0.095 0.000 1.039 452 K CA 1.117 57.339 56.287 -0.108 0.000 0.957 452 K CB 0.077 32.507 32.500 -0.117 0.000 0.764 452 K HN 0.243 nan 8.250 nan 0.000 0.447 453 Q N -1.159 118.554 119.800 -0.146 0.000 2.471 453 Q HA 0.095 4.435 4.340 0.001 0.000 0.241 453 Q C 1.365 177.449 176.000 0.140 0.000 0.886 453 Q CA 0.348 56.116 55.803 -0.057 0.000 0.953 453 Q CB 0.211 28.875 28.738 -0.123 0.000 1.108 453 Q HN 0.204 nan 8.270 nan 0.000 0.575 454 Y N 1.522 121.829 120.300 0.011 0.000 2.544 454 Y HA 0.173 4.724 4.550 0.001 0.000 0.286 454 Y C -1.538 174.401 175.900 0.064 0.000 1.141 454 Y CA -1.689 56.417 58.100 0.011 0.000 1.299 454 Y CB -1.552 36.913 38.460 0.009 0.000 1.030 454 Y HN 0.060 nan 8.280 nan 0.000 0.543 455 P HA -0.004 nan 4.420 nan 0.000 0.269 455 P C -0.299 177.173 177.300 0.287 0.000 1.209 455 P CA 0.289 63.571 63.100 0.304 0.000 0.776 455 P CB 1.250 33.180 31.700 0.382 0.000 0.876 456 I N 1.900 122.592 120.570 0.204 0.000 2.331 456 I HA 0.210 4.380 4.170 0.001 0.000 0.292 456 I C 1.118 177.237 176.117 0.003 0.000 0.998 456 I CA -0.174 61.184 61.300 0.096 0.000 1.267 456 I CB 0.612 38.622 38.000 0.018 0.000 1.386 456 I HN 0.340 nan 8.210 nan 0.000 0.476 457 Q N 5.770 125.471 119.800 -0.164 0.000 2.299 457 Q HA 0.534 4.874 4.340 0.001 0.000 0.246 457 Q C -1.229 174.496 176.000 -0.460 0.000 0.935 457 Q CA -0.431 54.976 55.803 -0.660 0.000 0.887 457 Q CB 0.986 29.227 28.738 -0.828 0.000 1.223 457 Q HN 0.575 nan 8.270 nan 0.000 0.439 458 L N 2.871 123.789 121.223 -0.509 0.000 2.322 458 L HA 0.501 4.841 4.340 0.001 0.000 0.269 458 L C -1.175 175.538 176.870 -0.261 0.000 1.012 458 L CA -1.074 53.669 54.840 -0.162 0.000 0.815 458 L CB 1.204 43.314 42.059 0.086 0.000 1.295 458 L HN 0.687 nan 8.230 nan 0.000 0.438 459 Y N -0.452 119.921 120.300 0.123 0.000 2.409 459 Y HA 0.290 4.840 4.550 0.001 0.000 0.343 459 Y C -0.290 175.396 175.900 -0.356 0.000 0.973 459 Y CA -0.648 57.419 58.100 -0.054 0.000 1.064 459 Y CB 1.468 39.868 38.460 -0.101 0.000 1.207 459 Y HN 0.285 nan 8.280 nan 0.000 0.452 460 Y N 3.187 122.925 120.300 -0.937 0.000 2.511 460 Y HA 0.092 4.643 4.550 0.001 0.000 0.332 460 Y C 0.007 175.585 175.900 -0.537 0.000 1.177 460 Y CA -0.127 57.224 58.100 -1.250 0.000 1.422 460 Y CB 0.472 38.060 38.460 -1.454 0.000 1.271 460 Y HN 0.559 nan 8.280 nan 0.000 0.550 461 D N 3.757 123.490 120.400 -1.111 0.000 2.454 461 D HA 0.094 4.735 4.640 0.001 0.000 0.225 461 D C 0.745 176.456 176.300 -0.981 0.000 1.081 461 D CA 0.136 53.684 54.000 -0.755 0.000 0.864 461 D CB 1.058 41.578 40.800 -0.467 0.000 1.040 461 D HN 0.697 nan 8.370 nan 0.000 0.517 462 S N 3.322 118.673 115.700 -0.581 0.000 2.419 462 S HA -0.206 4.265 4.470 0.001 0.000 0.233 462 S C 1.311 175.929 174.600 0.030 0.000 1.016 462 S CA 0.929 59.014 58.200 -0.192 0.000 0.974 462 S CB -0.278 62.983 63.200 0.102 0.000 0.786 462 S HN 0.518 nan 8.310 nan 0.000 0.492 463 H N 1.457 120.392 119.070 -0.224 0.000 2.384 463 H HA 0.333 4.890 4.556 0.001 0.000 0.300 463 H C 2.192 177.436 175.328 -0.140 0.000 1.057 463 H CA 1.076 57.038 56.048 -0.142 0.000 1.370 463 H CB -0.519 29.174 29.762 -0.115 0.000 1.417 463 H HN 0.442 nan 8.280 nan 0.000 0.527 464 S N 0.181 115.842 115.700 -0.064 0.000 2.524 464 S HA -0.015 4.455 4.470 0.001 0.000 0.216 464 S C 0.394 174.931 174.600 -0.105 0.000 0.987 464 S CA 0.369 58.521 58.200 -0.080 0.000 0.909 464 S CB -0.099 63.046 63.200 -0.091 0.000 0.781 464 S HN 0.502 nan 8.310 nan 0.000 0.521 465 N N 2.291 120.861 118.700 -0.217 0.000 2.708 465 N HA -0.163 4.577 4.740 0.001 0.000 0.255 465 N C -1.398 174.088 175.510 -0.039 0.000 1.046 465 N CA 1.169 54.145 53.050 -0.124 0.000 0.715 465 N CB -1.474 37.047 38.487 0.057 0.000 0.895 465 N HN 0.643 nan 8.380 nan 0.000 0.545 466 D N -1.852 118.403 120.400 -0.240 0.000 2.665 466 D HA 0.549 5.190 4.640 0.001 0.000 0.287 466 D C -1.210 175.019 176.300 -0.119 0.000 1.266 466 D CA -0.626 53.383 54.000 0.015 0.000 0.830 466 D CB -0.177 40.658 40.800 0.057 0.000 1.356 466 D HN 0.118 nan 8.370 nan 0.000 0.437 467 W N 0.380 121.713 121.300 0.055 0.000 2.429 467 W HA 0.645 5.306 4.660 0.001 0.000 0.314 467 W C 0.366 176.901 176.519 0.027 0.000 1.062 467 W CA -0.493 56.884 57.345 0.053 0.000 1.211 467 W CB 1.497 30.994 29.460 0.061 0.000 1.305 467 W HN 0.535 nan 8.180 nan 0.000 0.476 468 R N 2.211 122.809 120.500 0.163 0.000 2.764 468 R HA 0.997 5.337 4.340 0.001 0.000 0.270 468 R C -0.601 175.776 176.300 0.128 0.000 1.014 468 R CA -1.370 54.801 56.100 0.118 0.000 0.904 468 R CB 1.825 32.151 30.300 0.043 0.000 1.236 468 R HN 0.588 nan 8.270 nan 0.000 0.466 469 G N 0.260 109.119 108.800 0.099 0.000 2.667 469 G HA2 0.256 4.217 3.960 0.001 0.000 0.294 469 G HA3 0.256 4.217 3.960 0.001 0.000 0.294 469 G C -1.761 173.172 174.900 0.054 0.000 1.467 469 G CA -0.976 44.191 45.100 0.112 0.000 0.852 469 G HN 0.524 nan 8.290 nan 0.000 0.521 470 N N 0.499 119.221 118.700 0.036 0.000 2.439 470 N HA 0.440 5.181 4.740 0.001 0.000 0.249 470 N C -0.458 175.055 175.510 0.005 0.000 1.003 470 N CA -0.216 52.843 53.050 0.014 0.000 0.942 470 N CB 2.274 40.758 38.487 -0.005 0.000 1.115 470 N HN 0.215 nan 8.380 nan 0.000 0.505 471 V N 2.096 122.006 119.914 -0.006 0.000 2.667 471 V HA 0.353 4.473 4.120 0.001 0.000 0.308 471 V C 0.353 176.417 176.094 -0.049 0.000 1.048 471 V CA -0.902 61.378 62.300 -0.035 0.000 0.928 471 V CB 2.214 33.994 31.823 -0.071 0.000 1.004 471 V HN 0.241 nan 8.190 nan 0.000 0.444 472 V N 5.249 125.122 119.914 -0.069 0.000 2.348 472 V HA 0.383 4.504 4.120 0.001 0.000 0.270 472 V C -0.255 175.753 176.094 -0.143 0.000 1.037 472 V CA -0.228 62.018 62.300 -0.089 0.000 0.872 472 V CB 0.907 32.685 31.823 -0.074 0.000 1.002 472 V HN 0.481 nan 8.190 nan 0.000 0.464 473 L N 7.850 128.977 121.223 -0.160 0.000 2.313 473 L HA 0.694 5.035 4.340 0.001 0.000 0.268 473 L C -2.322 174.397 176.870 -0.253 0.000 1.010 473 L CA -2.484 52.228 54.840 -0.212 0.000 0.814 473 L CB 2.164 44.116 42.059 -0.179 0.000 1.304 473 L HN 0.357 nan 8.230 nan 0.000 0.441 474 P HA 0.211 nan 4.420 nan 0.000 0.281 474 P C -0.949 176.204 177.300 -0.246 0.000 1.286 474 P CA -0.423 62.494 63.100 -0.304 0.000 0.772 474 P CB 0.862 32.341 31.700 -0.368 0.000 0.862 475 A N 3.958 126.650 122.820 -0.212 0.000 2.498 475 A HA 0.051 4.372 4.320 0.001 0.000 0.239 475 A C 0.815 178.288 177.584 -0.185 0.000 1.068 475 A CA 0.059 51.974 52.037 -0.202 0.000 0.766 475 A CB -0.797 18.108 19.000 -0.157 0.000 1.003 475 A HN 0.690 nan 8.150 nan 0.000 0.497 476 E N -0.588 119.495 120.200 -0.195 0.000 2.586 476 E HA -0.181 4.170 4.350 0.001 0.000 0.259 476 E C -0.382 176.138 176.600 -0.134 0.000 1.107 476 E CA 0.701 57.009 56.400 -0.154 0.000 0.754 476 E CB -0.897 28.734 29.700 -0.116 0.000 1.335 476 E HN 0.591 nan 8.360 nan 0.000 0.411 477 R N 0.321 120.730 120.500 -0.151 0.000 2.740 477 R HA 0.396 4.737 4.340 0.001 0.000 0.282 477 R C -0.244 176.007 176.300 -0.082 0.000 0.969 477 R CA -1.122 54.907 56.100 -0.119 0.000 0.918 477 R CB 1.005 31.215 30.300 -0.150 0.000 1.175 477 R HN -0.046 nan 8.270 nan 0.000 0.464 478 N N 1.925 120.603 118.700 -0.036 0.000 2.488 478 N HA 0.353 5.094 4.740 0.001 0.000 0.274 478 N C -0.103 175.429 175.510 0.037 0.000 1.111 478 N CA -0.143 52.920 53.050 0.023 0.000 0.974 478 N CB 0.666 39.172 38.487 0.033 0.000 1.089 478 N HN 0.458 nan 8.380 nan 0.000 0.465 479 I N -2.050 118.586 120.570 0.109 0.000 2.828 479 I HA 0.626 4.797 4.170 0.001 0.000 0.302 479 I C -0.668 175.568 176.117 0.199 0.000 1.101 479 I CA -0.844 60.528 61.300 0.120 0.000 1.031 479 I CB 2.515 40.581 38.000 0.111 0.000 1.231 479 I HN 0.166 nan 8.210 nan 0.000 0.427 480 E N 4.567 124.863 120.200 0.159 0.000 2.234 480 E HA 0.606 4.957 4.350 0.001 0.000 0.266 480 E C -1.591 175.112 176.600 0.170 0.000 0.877 480 E CA -0.521 55.982 56.400 0.172 0.000 0.758 480 E CB 2.825 32.668 29.700 0.238 0.000 1.170 480 E HN 0.654 nan 8.360 nan 0.000 0.415 481 F N -0.649 119.328 119.950 0.045 0.000 2.686 481 F HA 0.703 5.231 4.527 0.001 0.000 0.311 481 F C -1.321 174.611 175.800 0.221 0.000 1.128 481 F CA -1.073 56.938 58.000 0.019 0.000 0.946 481 F CB 1.860 40.813 39.000 -0.077 0.000 1.336 481 F HN 0.114 nan 8.300 nan 0.000 0.457 482 K N 1.245 121.943 120.400 0.497 0.000 2.523 482 K HA 0.769 5.089 4.320 0.001 0.000 0.257 482 K C -1.316 175.627 176.600 0.572 0.000 0.932 482 K CA -1.028 55.511 56.287 0.419 0.000 0.812 482 K CB 2.603 35.401 32.500 0.497 0.000 1.326 482 K HN 1.005 nan 8.250 nan 0.000 0.433 483 A N 2.262 125.305 122.820 0.373 0.000 2.279 483 A HA 0.821 5.142 4.320 0.001 0.000 0.303 483 A C -0.860 176.936 177.584 0.354 0.000 1.108 483 A CA -0.331 51.910 52.037 0.339 0.000 0.830 483 A CB 0.042 19.244 19.000 0.337 0.000 1.106 483 A HN 0.619 nan 8.150 nan 0.000 0.493 484 F N -1.022 119.013 119.950 0.142 0.000 2.654 484 F HA 0.752 5.280 4.527 0.001 0.000 0.308 484 F C -1.205 174.616 175.800 0.034 0.000 1.108 484 F CA -1.247 56.728 58.000 -0.042 0.000 0.957 484 F CB 0.978 39.438 39.000 -0.900 0.000 1.309 484 F HN 0.395 nan 8.300 nan 0.000 0.446 485 I N 2.520 123.202 120.570 0.186 0.000 2.428 485 I HA 0.420 4.591 4.170 0.001 0.000 0.296 485 I C -0.444 175.674 176.117 0.002 0.000 0.985 485 I CA -0.787 60.470 61.300 -0.071 0.000 1.260 485 I CB 1.889 39.794 38.000 -0.158 0.000 1.389 485 I HN 0.593 nan 8.210 nan 0.000 0.484 486 K N 4.059 124.433 120.400 -0.042 0.000 2.345 486 K HA 0.397 4.718 4.320 0.001 0.000 0.255 486 K C -0.338 176.246 176.600 -0.028 0.000 0.934 486 K CA -0.518 55.760 56.287 -0.015 0.000 0.801 486 K CB 2.046 34.520 32.500 -0.044 0.000 1.137 486 K HN 0.779 nan 8.250 nan 0.000 0.424 487 S N 1.537 117.220 115.700 -0.027 0.000 2.634 487 S HA 0.107 4.578 4.470 0.001 0.000 0.261 487 S C 1.208 175.803 174.600 -0.009 0.000 1.271 487 S CA -0.439 57.747 58.200 -0.024 0.000 0.985 487 S CB 1.239 64.426 63.200 -0.022 0.000 0.968 487 S HN 0.626 nan 8.310 nan 0.000 0.568 488 K N 1.313 121.710 120.400 -0.005 0.000 2.074 488 K HA -0.171 4.150 4.320 0.001 0.000 0.209 488 K C 1.318 177.922 176.600 0.007 0.000 1.048 488 K CA 2.163 58.453 56.287 0.006 0.000 0.926 488 K CB -0.774 31.729 32.500 0.004 0.000 0.713 488 K HN 0.828 nan 8.250 nan 0.000 0.444 489 D N -1.280 119.120 120.400 -0.000 0.000 2.338 489 D HA 0.013 4.653 4.640 0.001 0.000 0.239 489 D C 0.692 176.988 176.300 -0.006 0.000 1.095 489 D CA 0.824 54.823 54.000 -0.001 0.000 0.888 489 D CB -0.365 40.434 40.800 -0.003 0.000 0.899 489 D HN 0.362 nan 8.370 nan 0.000 0.525 490 G N 1.386 110.181 108.800 -0.008 0.000 2.198 490 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 490 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 490 G C 0.331 175.206 174.900 -0.041 0.000 1.025 490 G CA 0.665 45.751 45.100 -0.023 0.000 0.769 490 G HN 0.700 nan 8.290 nan 0.000 0.507 491 T N -2.619 111.915 114.554 -0.034 0.000 2.855 491 T HA 0.651 5.001 4.350 0.001 0.000 0.281 491 T C 0.258 174.929 174.700 -0.048 0.000 1.007 491 T CA -0.584 61.491 62.100 -0.042 0.000 1.009 491 T CB 2.592 71.443 68.868 -0.028 0.000 0.983 491 T HN 0.768 nan 8.240 nan 0.000 0.455 492 V N 3.995 123.862 119.914 -0.079 0.000 2.493 492 V HA 0.090 4.211 4.120 0.001 0.000 0.292 492 V C 1.643 177.699 176.094 -0.064 0.000 1.016 492 V CA 0.195 62.426 62.300 -0.115 0.000 1.097 492 V CB 0.193 31.857 31.823 -0.264 0.000 0.947 492 V HN 1.055 nan 8.190 nan 0.000 0.479 493 K N 3.702 124.081 120.400 -0.035 0.000 2.141 493 K HA 0.100 4.420 4.320 0.001 0.000 0.202 493 K C 0.683 177.312 176.600 0.048 0.000 1.045 493 K CA 1.033 57.321 56.287 0.001 0.000 0.971 493 K CB 0.441 32.936 32.500 -0.009 0.000 0.795 493 K HN 0.819 nan 8.250 nan 0.000 0.459 494 S N -1.851 113.894 115.700 0.076 0.000 2.615 494 S HA 0.456 4.927 4.470 0.001 0.000 0.269 494 S C -1.700 173.026 174.600 0.209 0.000 1.161 494 S CA -1.158 57.170 58.200 0.213 0.000 0.817 494 S CB 0.589 64.006 63.200 0.361 0.000 1.131 494 S HN 0.279 nan 8.310 nan 0.000 0.467 495 W N 0.807 122.197 121.300 0.150 0.000 2.719 495 W HA 0.609 5.269 4.660 0.001 0.000 0.352 495 W C 0.162 176.263 176.519 -0.697 0.000 1.085 495 W CA -0.627 56.656 57.345 -0.102 0.000 1.187 495 W CB 1.465 30.858 29.460 -0.112 0.000 1.417 495 W HN 0.907 nan 8.180 nan 0.000 0.557 496 Q N 0.881 120.251 119.800 -0.717 0.000 2.330 496 Q HA -0.000 4.341 4.340 0.001 0.000 0.279 496 Q C 1.465 177.135 176.000 -0.551 0.000 1.024 496 Q CA 1.008 56.106 55.803 -1.174 0.000 0.900 496 Q CB 1.317 29.708 28.738 -0.578 0.000 1.221 496 Q HN 0.726 nan 8.270 nan 0.000 0.396 497 T N 1.921 116.160 114.554 -0.525 0.000 2.720 497 T HA -0.084 4.267 4.350 0.001 0.000 0.268 497 T C 0.824 175.411 174.700 -0.188 0.000 1.037 497 T CA 1.067 63.015 62.100 -0.252 0.000 1.144 497 T CB -0.015 68.759 68.868 -0.157 0.000 0.864 497 T HN 0.502 nan 8.240 nan 0.000 0.444 498 I N 1.279 121.741 120.570 -0.180 0.000 2.474 498 I HA 0.333 4.504 4.170 0.001 0.000 0.294 498 I C -0.053 175.972 176.117 -0.153 0.000 1.005 498 I CA -1.042 60.173 61.300 -0.142 0.000 1.113 498 I CB 2.173 40.111 38.000 -0.104 0.000 1.289 498 I HN 0.192 nan 8.210 nan 0.000 0.436 499 Q N 5.091 124.805 119.800 -0.143 0.000 2.313 499 Q HA 0.130 4.471 4.340 0.001 0.000 0.266 499 Q C -0.898 174.989 176.000 -0.188 0.000 0.989 499 Q CA -0.385 55.338 55.803 -0.134 0.000 0.890 499 Q CB 0.839 29.521 28.738 -0.092 0.000 1.200 499 Q HN 0.413 nan 8.270 nan 0.000 0.396 500 Q N 1.414 120.990 119.800 -0.374 0.000 2.205 500 Q HA 0.508 4.848 4.340 0.001 0.000 0.249 500 Q C -0.820 174.890 176.000 -0.484 0.000 0.948 500 Q CA -0.349 55.121 55.803 -0.556 0.000 0.895 500 Q CB 2.066 30.111 28.738 -1.154 0.000 1.249 500 Q HN 0.817 nan 8.270 nan 0.000 0.458 501 S N -0.749 114.825 115.700 -0.211 0.000 2.579 501 S HA 0.681 5.151 4.470 0.001 0.000 0.272 501 S C -1.726 173.052 174.600 0.298 0.000 1.141 501 S CA -0.879 57.355 58.200 0.056 0.000 0.843 501 S CB 1.647 64.897 63.200 0.083 0.000 1.122 501 S HN 0.580 nan 8.310 nan 0.000 0.468 502 W N 2.367 123.774 121.300 0.178 0.000 2.664 502 W HA 0.501 5.161 4.660 0.001 0.000 0.314 502 W C -1.718 174.864 176.519 0.105 0.000 1.010 502 W CA -1.181 56.285 57.345 0.202 0.000 1.306 502 W CB 1.233 30.826 29.460 0.222 0.000 1.254 502 W HN 0.773 nan 8.180 nan 0.000 0.404 503 N N 6.599 125.507 118.700 0.347 0.000 2.706 503 N HA 0.357 5.098 4.740 0.001 0.000 0.240 503 N C -2.320 173.248 175.510 0.097 0.000 1.039 503 N CA -0.747 52.398 53.050 0.159 0.000 0.888 503 N CB 1.786 40.349 38.487 0.127 0.000 1.128 503 N HN 0.175 nan 8.380 nan 0.000 0.512 504 P HA 0.390 nan 4.420 nan 0.000 0.307 504 P C -0.367 176.764 177.300 -0.283 0.000 1.307 504 P CA -0.581 62.477 63.100 -0.070 0.000 0.814 504 P CB 1.305 32.951 31.700 -0.090 0.000 1.311 505 V N 1.891 121.573 119.914 -0.387 0.000 2.521 505 V HA 0.113 4.234 4.120 0.001 0.000 0.286 505 V C -1.918 173.793 176.094 -0.637 0.000 1.034 505 V CA -0.907 60.920 62.300 -0.788 0.000 1.045 505 V CB -0.115 31.391 31.823 -0.529 0.000 0.974 505 V HN 0.566 nan 8.190 nan 0.000 0.480 506 P HA 0.013 nan 4.420 nan 0.000 0.268 506 P C 0.513 177.639 177.300 -0.290 0.000 1.208 506 P CA -0.260 62.602 63.100 -0.395 0.000 0.777 506 P CB 0.575 32.085 31.700 -0.316 0.000 0.875 507 L N 1.349 122.467 121.223 -0.176 0.000 2.240 507 L HA 0.065 4.406 4.340 0.001 0.000 0.211 507 L C 0.351 177.159 176.870 -0.103 0.000 1.106 507 L CA 1.858 56.620 54.840 -0.131 0.000 0.793 507 L CB -0.692 41.314 42.059 -0.089 0.000 0.927 507 L HN 0.189 nan 8.230 nan 0.000 0.446 508 K N -0.454 119.894 120.400 -0.088 0.000 2.123 508 K HA 0.387 4.708 4.320 0.001 0.000 0.259 508 K C -0.104 176.470 176.600 -0.044 0.000 0.960 508 K CA -0.313 55.943 56.287 -0.051 0.000 0.872 508 K CB 1.060 33.546 32.500 -0.023 0.000 1.079 508 K HN -0.175 nan 8.250 nan 0.000 0.440 509 T N 2.386 116.929 114.554 -0.018 0.000 2.853 509 T HA 0.265 4.615 4.350 0.001 0.000 0.298 509 T C -0.059 174.677 174.700 0.058 0.000 0.978 509 T CA 0.071 62.178 62.100 0.012 0.000 1.152 509 T CB 0.183 69.057 68.868 0.009 0.000 0.914 509 T HN 0.680 nan 8.240 nan 0.000 0.539 510 T N 0.848 115.480 114.554 0.130 0.000 2.584 510 T HA 0.703 5.053 4.350 0.001 0.000 0.273 510 T C -0.655 174.196 174.700 0.252 0.000 0.978 510 T CA -0.976 61.235 62.100 0.184 0.000 1.159 510 T CB 1.182 70.200 68.868 0.250 0.000 1.556 510 T HN 0.621 nan 8.240 nan 0.000 0.472 511 S N 0.129 115.981 115.700 0.253 0.000 2.564 511 S HA 0.595 5.066 4.470 0.001 0.000 0.274 511 S C -1.617 172.985 174.600 0.002 0.000 1.124 511 S CA -0.836 57.463 58.200 0.165 0.000 0.869 511 S CB 1.739 64.985 63.200 0.077 0.000 1.105 511 S HN 0.883 nan 8.310 nan 0.000 0.472 512 H N 1.479 120.370 119.070 -0.299 0.000 2.685 512 H HA 0.492 5.049 4.556 0.001 0.000 0.307 512 H C -1.033 174.175 175.328 -0.200 0.000 1.017 512 H CA -0.041 55.682 56.048 -0.540 0.000 1.237 512 H CB 0.964 30.124 29.762 -1.003 0.000 1.409 512 H HN 0.746 nan 8.280 nan 0.000 0.488 513 T N 3.741 118.175 114.554 -0.201 0.000 2.829 513 T HA 0.464 4.815 4.350 0.001 0.000 0.282 513 T C -0.251 174.418 174.700 -0.050 0.000 0.990 513 T CA -0.590 61.483 62.100 -0.044 0.000 1.028 513 T CB 1.183 70.023 68.868 -0.047 0.000 0.951 513 T HN 0.705 nan 8.240 nan 0.000 0.460 514 S N 1.327 117.074 115.700 0.077 0.000 2.625 514 S HA 0.753 5.223 4.470 0.001 0.000 0.271 514 S C -1.038 173.634 174.600 0.119 0.000 1.161 514 S CA -0.976 57.270 58.200 0.077 0.000 0.820 514 S CB 1.582 64.858 63.200 0.127 0.000 1.137 514 S HN 0.487 nan 8.310 nan 0.000 0.470 515 S N 0.838 116.602 115.700 0.106 0.000 2.578 515 S HA 0.536 5.006 4.470 0.001 0.000 0.301 515 S C -0.467 174.254 174.600 0.202 0.000 1.091 515 S CA -0.771 57.524 58.200 0.159 0.000 1.032 515 S CB 0.763 64.034 63.200 0.119 0.000 1.064 515 S HN 0.664 nan 8.310 nan 0.000 0.508 516 W N 0.000 121.335 121.300 0.058 0.000 2.388 516 W HA 0.000 4.661 4.660 0.001 0.000 0.303 516 W CA 0.000 57.379 57.345 0.056 0.000 1.226 516 W CB 0.000 29.488 29.460 0.047 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535